From bcee6d667fb968f9840913f800daf01631b8dc9d Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Sat, 25 Jun 2022 13:09:38 +0800 Subject: [PATCH 01/90] feat(classical): offer tools to organize xml forcefield and match parameters. --- dmff/api.py | 2257 +++++++++++++++++---------------------- dmff/classical/intra.py | 18 +- dmff/fftree.py | 316 ++++++ dmff/utils.py | 38 +- 4 files changed, 1313 insertions(+), 1316 deletions(-) create mode 100644 dmff/fftree.py diff --git a/dmff/api.py b/dmff/api.py index 713a76951..6531322f1 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -16,13 +16,10 @@ from dmff.admp.disp_pme import ADMPDispPmeForce from dmff.admp.multipole import convert_cart2harm, convert_harm2cart -from dmff.admp.pairwise import ( - TT_damping_qq_c6_kernel, - generate_pairwise_interaction, - slater_disp_damping_kernel, - slater_sr_kernel, - TT_damping_qq_kernel -) +from dmff.admp.pairwise import (TT_damping_qq_c6_kernel, + generate_pairwise_interaction, + slater_disp_damping_kernel, slater_sr_kernel, + TT_damping_qq_kernel) from dmff.admp.pme import ADMPPmeForce, setup_ewald_parameters from dmff.classical.intra import ( HarmonicBondJaxForce, @@ -43,73 +40,14 @@ HarmonicBondJaxForce, PeriodicTorsionJaxForce, ) -from dmff.classical.fep import ( - LennardJonesFreeEnergyForce, - LennardJonesLongRangeFreeEnergyForce, - CoulombPMEFreeEnergyForce -) -from dmff.utils import jit_condition, isinstance_jnp, DMFFException - - -class XMLNodeInfo: - @staticmethod - def to_str(value) -> str: - """convert value to string if it can""" - if isinstance(value, str): - return value - elif isinstance(value, (jnp.ndarray, np.ndarray)): - if value.ndim == 0: - return str(value) - else: - return str(value[0]) - elif isinstance(value, list): - return value[0] # strip [] of value - else: - return str(value) - - class XMLElementInfo: - def __init__(self, name): - self.name = name - self.attributes = {} - - def addAttribute(self, key, value): - self.attributes[key] = XMLNodeInfo.to_str(value) - - def __repr__(self): - return f'<{self.name} {" ".join([f"{k}={v}" for k, v in self.attributes.items()])}>' - - def __getitem__(self, name): - return self.attributes[name] - - def __init__(self, name): - self.name = name - self.attributes = {} - self.elements = [] - - def __getitem__(self, name): - if isinstance(name, str): - return self.attributes[name] - elif isinstance(name, int): - return self.elements[name] - - def addAttribute(self, key, value): - self.attributes[key] = XMLNodeInfo.to_str(value) - - def addElement(self, name, info): - element = self.XMLElementInfo(name) - for k, v in info.items(): - element.addAttribute(k, v) - self.elements.append(element) - - def modResidue(self, residue, atom, key, value): - pass +from dmff.classical.fep import (LennardJonesFreeEnergyForce, + LennardJonesLongRangeFreeEnergyForce, + CoulombPMEFreeEnergyForce) +from dmff.utils import jit_condition, isinstance_jnp, DMFFException, findItemInList +from dmff.fftree import ForcefieldTree, XMLParser, TypeMatcher +from collections import defaultdict - def __repr__(self): - # tricy string formatting - left = f'<{self.name} {" ".join([f"{k}={v}" for k, v in self.attributes.items()])}> \n\t' - right = f"<\\{self.name}>" - content = "\n\t".join([repr(e) for e in self.elements]) - return left + content + "\n" + right +jaxGenerators = {} def get_line_context(file_path, line_number): @@ -126,8 +64,8 @@ def build_covalent_map(data, max_neighbor): for i in range(n_atoms): # current neighbors j_list = np.where( - np.logical_and(covalent_map[i] <= n_curr, covalent_map[i] > 0) - )[0] + np.logical_and(covalent_map[i] <= n_curr, + covalent_map[i] > 0))[0] for j in j_list: k_list = np.where(covalent_map[j] == 1)[0] for k in k_list: @@ -150,7 +88,14 @@ def findAtomTypeTexts(attribs, num): class ADMPDispGenerator: def __init__(self, hamiltonian): self.ff = hamiltonian - self.params = {"A": [], "B": [], "Q": [], "C6": [], "C8": [], "C10": []} + self.params = { + "A": [], + "B": [], + "Q": [], + "C6": [], + "C8": [], + "C10": [] + } self._jaxPotential = None self.types = [] self.ethresh = 5e-4 @@ -183,7 +128,8 @@ def parseElement(element, hamiltonian): generator.params[k] = jnp.array(generator.params[k]) generator.types = np.array(generator.types) - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, + args): methodMap = { app.CutoffPeriodic: "CutoffPeriodic", @@ -216,20 +162,22 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): if "ethresh" in args: self.ethresh = args["ethresh"] - Force_DispPME = ADMPDispPmeForce( - box, covalent_map, rc, self.ethresh, self.pmax, lpme=self.lpme - ) + Force_DispPME = ADMPDispPmeForce(box, + covalent_map, + rc, + self.ethresh, + self.pmax, + lpme=self.lpme) self.disp_pme_force = Force_DispPME pot_fn_lr = Force_DispPME.get_energy - pot_fn_sr = generate_pairwise_interaction( - TT_damping_qq_c6_kernel, covalent_map, static_args={} - ) + pot_fn_sr = generate_pairwise_interaction(TT_damping_qq_c6_kernel, + covalent_map, + static_args={}) def potential_fn(positions, box, pairs, params): mScales = params["mScales"] - a_list = ( - params["A"][map_atomtype] / 2625.5 - ) # kj/mol to au, as expected by TT_damping kernel + a_list = (params["A"][map_atomtype] / 2625.5 + ) # kj/mol to au, as expected by TT_damping kernel b_list = params["B"][map_atomtype] * 0.0529177249 # nm^-1 to au q_list = params["Q"][map_atomtype] c6_list = jnp.sqrt(params["C6"][map_atomtype] * 1e6) @@ -237,9 +185,8 @@ def potential_fn(positions, box, pairs, params): c10_list = jnp.sqrt(params["C10"][map_atomtype] * 1e10) c_list = jnp.vstack((c6_list, c8_list, c10_list)) - E_sr = pot_fn_sr( - positions, box, pairs, mScales, a_list, b_list, q_list, c_list[0] - ) + E_sr = pot_fn_sr(positions, box, pairs, mScales, a_list, b_list, + q_list, c_list[0]) E_lr = pot_fn_lr(positions, box, pairs, c_list.T, mScales) return E_sr - E_lr @@ -249,32 +196,9 @@ def potential_fn(positions, box, pairs, params): def getJaxPotential(self): return self._jaxPotential - def renderXML(self): - # generate xml force field file - finfo = XMLNodeInfo("ADMPDispForce") - finfo.addAttribute("mScale12", self.params["mScales"][0]) - finfo.addAttribute("mScale13", self.params["mScales"][1]) - finfo.addAttribute("mScale14", self.params["mScales"][2]) - finfo.addAttribute("mScale15", self.params["mScales"][3]) - finfo.addAttribute("mScale16", self.params["mScales"][4]) - - for i in range(len(self.types)): - ainfo = { - "type": self.types[i], - "A": self.params["A"][i], - "B": self.params["B"][i], - "Q": self.params["Q"][i], - "C6": self.params["C6"][i], - "C8": self.params["C8"][i], - "C10": self.params["C10"][i], - } - finfo.addElement("Atom", ainfo) - - return finfo - # register all parsers -app.forcefield.parsers["ADMPDispForce"] = ADMPDispGenerator.parseElement +# app.forcefield.parsers["ADMPDispForce"] = ADMPDispGenerator.parseElement class ADMPDispPmeGenerator: @@ -282,7 +206,6 @@ class ADMPDispPmeGenerator: This one computes the undamped C6/C8/C10 interactions u = \sum_{ij} c6/r^6 + c8/r^8 + c10/r^10 """ - def __init__(self, hamiltonian): self.ff = hamiltonian self.params = {"C6": [], "C8": [], "C10": []} @@ -315,7 +238,8 @@ def parseElement(element, hamiltonian): generator.params[k] = jnp.array(generator.params[k]) generator.types = np.array(generator.types) - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, + args): methodMap = { app.CutoffPeriodic: "CutoffPeriodic", app.NoCutoff: "NoCutoff", @@ -348,9 +272,8 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): if "ethresh" in args: self.ethresh = args["ethresh"] - disp_force = ADMPDispPmeForce( - box, covalent_map, rc, self.ethresh, self.pmax, self.lpme - ) + disp_force = ADMPDispPmeForce(box, covalent_map, rc, self.ethresh, + self.pmax, self.lpme) self.disp_force = disp_force pot_fn_lr = disp_force.get_energy @@ -372,13 +295,9 @@ def potential_fn(positions, box, pairs, params): def getJaxPotential(self): return self._jaxPotential - def renderXML(self): - # generate xml force field file - pass - # register all parsers -app.forcefield.parsers["ADMPDispPmeForce"] = ADMPDispPmeGenerator.parseElement +# app.forcefield.parsers["ADMPDispPmeForce"] = ADMPDispPmeGenerator.parseElement class QqTtDampingGenerator: @@ -386,7 +305,6 @@ class QqTtDampingGenerator: This one calculates the tang-tonnies damping of charge-charge interaction E = \sum_ij exp(-B*r)*(1+B*r)*q_i*q_j/r """ - def __init__(self, hamiltonian): self.ff = hamiltonian self.params = { @@ -420,7 +338,8 @@ def parseElement(element, hamiltonian): generator.types = np.array(generator.types) # on working - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, + args): n_atoms = len(data.atoms) # build index map @@ -432,9 +351,9 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): # build covalent map covalent_map = build_covalent_map(data, 6) - pot_fn_sr = generate_pairwise_interaction( - TT_damping_qq_kernel, covalent_map, static_args={} - ) + pot_fn_sr = generate_pairwise_interaction(TT_damping_qq_kernel, + covalent_map, + static_args={}) def potential_fn(positions, box, pairs, params): mScales = params["mScales"] @@ -450,13 +369,9 @@ def potential_fn(positions, box, pairs, params): def getJaxPotential(self): return self._jaxPotential - def renderXML(self): - # generate xml force field file - pass - # register all parsers -app.forcefield.parsers["QqTtDampingForce"] = QqTtDampingGenerator.parseElement +# app.forcefield.parsers["QqTtDampingForce"] = QqTtDampingGenerator.parseElement class SlaterDampingGenerator: @@ -466,7 +381,6 @@ class SlaterDampingGenerator: fn = f_tt(x, n) x = br - (2*br2 + 3*br) / (br2 + 3*br + 3) """ - def __init__(self, hamiltonian): self.ff = hamiltonian self.params = { @@ -503,7 +417,8 @@ def parseElement(element, hamiltonian): generator.params[k] = jnp.array(generator.params[k]) generator.types = np.array(generator.types) - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, + args): n_atoms = len(data.atoms) # build index map @@ -516,19 +431,19 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): covalent_map = build_covalent_map(data, 6) # WORKING - pot_fn_sr = generate_pairwise_interaction( - slater_disp_damping_kernel, covalent_map, static_args={} - ) + pot_fn_sr = generate_pairwise_interaction(slater_disp_damping_kernel, + covalent_map, + static_args={}) def potential_fn(positions, box, pairs, params): mScales = params["mScales"] b_list = params["B"][map_atomtype] / 10 # convert to A^-1 - c6_list = jnp.sqrt(params["C6"][map_atomtype] * 1e6) # to kj/mol * A**6 + c6_list = jnp.sqrt(params["C6"][map_atomtype] * + 1e6) # to kj/mol * A**6 c8_list = jnp.sqrt(params["C8"][map_atomtype] * 1e8) c10_list = jnp.sqrt(params["C10"][map_atomtype] * 1e10) - E_sr = pot_fn_sr( - positions, box, pairs, mScales, b_list, c6_list, c8_list, c10_list - ) + E_sr = pot_fn_sr(positions, box, pairs, mScales, b_list, c6_list, + c8_list, c10_list) return E_sr self._jaxPotential = potential_fn @@ -537,12 +452,8 @@ def potential_fn(positions, box, pairs, params): def getJaxPotential(self): return self._jaxPotential - def renderXML(self): - # generate xml force field file - pass - -app.forcefield.parsers["SlaterDampingForce"] = SlaterDampingGenerator.parseElement +# app.forcefield.parsers["SlaterDampingForce"] = SlaterDampingGenerator.parseElement class SlaterExGenerator: @@ -550,7 +461,6 @@ class SlaterExGenerator: This one computes the Slater-ISA type exchange interaction u = \sum_ij A * (1/3*(Br)^2 + Br + 1) """ - def __init__(self, hamiltonian): self.ff = hamiltonian self.params = { @@ -583,7 +493,8 @@ def parseElement(element, hamiltonian): generator.params[k] = jnp.array(generator.params[k]) generator.types = np.array(generator.types) - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, + args): n_atoms = len(data.atoms) # build index map @@ -595,9 +506,9 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): # build covalent map covalent_map = build_covalent_map(data, 6) - pot_fn_sr = generate_pairwise_interaction( - slater_sr_kernel, covalent_map, static_args={} - ) + pot_fn_sr = generate_pairwise_interaction(slater_sr_kernel, + covalent_map, + static_args={}) def potential_fn(positions, box, pairs, params): mScales = params["mScales"] @@ -612,12 +523,8 @@ def potential_fn(positions, box, pairs, params): def getJaxPotential(self): return self._jaxPotential - def renderXML(self): - # generate xml force field file - pass - -app.forcefield.parsers["SlaterExForce"] = SlaterExGenerator.parseElement +# app.forcefield.parsers["SlaterExForce"] = SlaterExGenerator.parseElement # Here are all the short range "charge penetration" terms @@ -626,14 +533,20 @@ class SlaterSrEsGenerator(SlaterExGenerator): def __init__(self): super().__init__(self) self.name = "SlaterSrEs" + + class SlaterSrPolGenerator(SlaterExGenerator): def __init__(self): super().__init__(self) self.name = "SlaterSrPol" + + class SlaterSrDispGenerator(SlaterExGenerator): def __init__(self): super().__init__(self) self.name = "SlaterSrDisp" + + class SlaterDhfGenerator(SlaterExGenerator): def __init__(self): super().__init__(self) @@ -641,10 +554,10 @@ def __init__(self): # register all parsers -app.forcefield.parsers["SlaterSrEsForce"] = SlaterSrEsGenerator.parseElement -app.forcefield.parsers["SlaterSrPolForce"] = SlaterSrPolGenerator.parseElement -app.forcefield.parsers["SlaterSrDispForce"] = SlaterSrDispGenerator.parseElement -app.forcefield.parsers["SlaterDhfForce"] = SlaterDhfGenerator.parseElement +# app.forcefield.parsers["SlaterSrEsForce"] = SlaterSrEsGenerator.parseElement +# app.forcefield.parsers["SlaterSrPolForce"] = SlaterSrPolGenerator.parseElement +# app.forcefield.parsers["SlaterSrDispForce"] = SlaterSrDispGenerator.parseElement +# app.forcefield.parsers["SlaterDhfForce"] = SlaterDhfGenerator.parseElement class ADMPPmeGenerator: @@ -712,7 +625,6 @@ def registerAtomType(self, atom: dict): @staticmethod def parseElement(element, hamiltonian): - r"""parse admp related parameters in XML file example: @@ -749,9 +661,12 @@ def parseElement(element, hamiltonian): hamiltonian.registerGenerator(generator) for i in range(2, 7): - generator.params["mScales"].append(float(element.attrib["mScale1%d" % i])) - generator.params["pScales"].append(float(element.attrib["pScale1%d" % i])) - generator.params["dScales"].append(float(element.attrib["dScale1%d" % i])) + generator.params["mScales"].append( + float(element.attrib["mScale1%d" % i])) + generator.params["pScales"].append( + float(element.attrib["pScale1%d" % i])) + generator.params["dScales"].append( + float(element.attrib["dScale1%d" % i])) # make sure the last digit is 1.0 generator.params["mScales"].append(1.0) @@ -766,9 +681,11 @@ def parseElement(element, hamiltonian): for atomType in element.findall("Atom"): atomAttrib = atomType.attrib # if not set - atomAttrib.update( - {"polarizabilityXX": 0, "polarizabilityYY": 0, "polarizabilityZZ": 0} - ) + atomAttrib.update({ + "polarizabilityXX": 0, + "polarizabilityYY": 0, + "polarizabilityZZ": 0 + }) for polarInfo in element.findall("Polarize"): polarAttrib = polarInfo.attrib if polarInfo.attrib["type"] == atomAttrib["type"]: @@ -811,13 +728,11 @@ def parseElement(element, hamiltonian): generator.params["Q_local"] = Q_local if generator.lpol: - pol = jnp.vstack( - ( - generator._input_params["polarizabilityXX"], - generator._input_params["polarizabilityYY"], - generator._input_params["polarizabilityZZ"], - ) - ).T + pol = jnp.vstack(( + generator._input_params["polarizabilityXX"], + generator._input_params["polarizabilityYY"], + generator._input_params["polarizabilityZZ"], + )).T pol = 1000 * jnp.mean(pol, axis=1) tholes = jnp.array(generator._input_params["thole"]) generator.params["pol"] = pol @@ -830,7 +745,8 @@ def parseElement(element, hamiltonian): for k in generator.params.keys(): generator.params[k] = jnp.array(generator.params[k]) - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, + args): methodMap = { app.CutoffPeriodic: "CutoffPeriodic", @@ -901,14 +817,15 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): break z_type = int(data.atomType[data.atoms[z_index]]) if z_type == abs( - kz + kz ): # find the z atom, start searching for x for x_index in neighbors: if x_index == z_index or hit != 0: continue - x_type = int(data.atomType[data.atoms[x_index]]) + x_type = int( + data.atomType[data.atoms[x_index]]) if x_type == abs( - kx + kx ): # find the x atom, start searching for y if ky == 0: zaxis = z_index @@ -923,28 +840,23 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): for x_index in neighbors: x_type1 = int( data.atomType[ - data.atoms[x_index] - ] - ) - if ( - x_type1 == abs(kx) - and x_index != z_index - and x_index < xaxis - ): + data. + atoms[x_index]]) + if (x_type1 == abs(kx) and + x_index != z_index + and + x_index < xaxis): xaxis = x_index hit = 1 # hit, finish matching matched_itype = itype else: for y_index in neighbors: - if ( - y_index == z_index - or y_index == x_index - or hit != 0 - ): + if (y_index == z_index + or y_index == x_index + or hit != 0): continue - y_type = int( - data.atomType[data.atoms[y_index]] - ) + y_type = int(data.atomType[ + data.atoms[y_index]]) if y_type == abs(ky): zaxis = z_index xaxis = x_index @@ -971,46 +883,41 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): for x_index in neighbors_2nd: if x_index == z_index or hit != 0: continue - x_type = int(data.atomType[data.atoms[x_index]]) + x_type = int( + data.atomType[data.atoms[x_index]]) # we ask x to be in 2'nd neighbor, and x is z's neighbor - if ( - x_type == abs(kx) - and covalent_map[z_index, x_index] == 1 - ): + if (x_type == abs(kx) + and covalent_map[z_index, + x_index] == 1): if ky == 0: zaxis = z_index xaxis = x_index # select smallest x index for x_index in neighbors_2nd: - x_type1 = int( - data.atomType[data.atoms[x_index]] - ) - if ( - x_type1 == abs(kx) - and x_index != z_index - and covalent_map[x_index, z_index] - == 1 - and x_index < xaxis - ): + x_type1 = int(data.atomType[ + data.atoms[x_index]]) + if (x_type1 == abs(kx) + and x_index != z_index + and + covalent_map[x_index, + z_index] + == 1 + and x_index < xaxis): xaxis = x_index hit = 3 matched_itype = itype else: for y_index in neighbors_2nd: - if ( - y_index == z_index - or y_index == x_index - or hit != 0 - ): + if (y_index == z_index + or y_index == x_index + or hit != 0): continue - y_type = int( - data.atomType[data.atoms[y_index]] - ) - if ( - y_type == abs(ky) - and covalent_map[y_index, z_index] - == 1 - ): + y_type = int(data.atomType[ + data.atoms[y_index]]) + if (y_type == abs(ky) and + covalent_map[y_index, + z_index] + == 1): zaxis = z_index xaxis = x_index yaxis = y_index @@ -1082,18 +989,9 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): if "step_pol" in args: self.step_pol = args["step_pol"] - pme_force = ADMPPmeForce( - box, - self.axis_types, - self.axis_indices, - covalent_map, - rc, - self.ethresh, - self.lmax, - self.lpol, - self.lpme, - self.step_pol - ) + pme_force = ADMPPmeForce(box, self.axis_types, self.axis_indices, + covalent_map, rc, self.ethresh, self.lmax, + self.lpol, self.lpme, self.step_pol) self.pme_force = pme_force def potential_fn(positions, box, pairs, params): @@ -1119,884 +1017,16 @@ def potential_fn(positions, box, pairs, params): pme_force.U_ind, ) else: - return pme_force.get_energy(positions, box, pairs, Q_local, mScales) - - self._jaxPotential = potential_fn - - def getJaxPotential(self): - return self._jaxPotential - - def renderXML(self): - # - - finfo = XMLNodeInfo("ADMPPmeForce") - finfo.addAttribute("lmax", str(self.lmax)) - outputparams = deepcopy(self.params) - mScales = outputparams.pop("mScales") - pScales = outputparams.pop("pScales") - dScales = outputparams.pop("dScales") - for i in range(len(mScales)): - finfo.addAttribute(f"mScale1{i+2}", str(mScales[i])) - for i in range(len(pScales)): - finfo.addAttribute(f"pScale{i+1}", str(pScales[i])) - for i in range(len(dScales)): - finfo.addAttribute(f"dScale{i+1}", str(dScales[i])) - - Q = outputparams["Q_local"] - Q_global = convert_harm2cart(Q, self.lmax) - - # - for atom in range(self.n_atoms): - info = {"type": self.map_atomtype[atom]} - info.update( - {ktype: self.kStrings[ktype][atom] for ktype in ["kz", "kx", "ky"]} - ) - for i, key in enumerate( - ["c0", "dX", "dY", "dZ", "qXX", "qXY", "qXZ", "qYY", "qYZ", "qZZ"] - ): - info[key] = "%.8f" % Q_global[atom][i] - finfo.addElement("Atom", info) - - # - for t in range(len(self.types)): - info = {"type": self.types[t]} - info.update( - { - p: "%.8f" % self.params["pol"][t] - for p in [ - "polarizabilityXX", - "polarizabilityYY", - "polarizabilityZZ", - ] - } - ) - finfo.addElement("Polarize", info) - - return finfo - - -app.forcefield.parsers["ADMPPmeForce"] = ADMPPmeGenerator.parseElement - - -class HarmonicBondJaxGenerator: - def __init__(self, hamiltonian): - self.ff = hamiltonian - self.params = {"k": [], "length": []} - self._jaxPotential = None - self.types = [] - self.typetexts = [] - self.name = "HarmonicBond" - - def registerBondType(self, bond): - typetxt = findAtomTypeTexts(bond, 2) - types = self.ff._findAtomTypes(bond, 2) - if None not in types: - self.types.append(types) - self.typetexts.append(typetxt) - self.params["k"].append(float(bond["k"])) - self.params["length"].append(float(bond["length"])) # length := r0 - - @staticmethod - def parseElement(element, hamiltonian): - - r"""parse section in XML file - - example: - - - - - <\HarmonicBondForce> - - """ - existing = [f for f in hamiltonian._forces if isinstance(f, HarmonicBondJaxGenerator)] - if len(existing) == 0: - generator = HarmonicBondJaxGenerator(hamiltonian) - hamiltonian.registerGenerator(generator) - else: - generator = existing[0] - for bondtype in element.findall("Bond"): - generator.registerBondType(bondtype.attrib) - - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): - # jax it! - for k in self.params.keys(): - self.params[k] = jnp.array(self.params[k]) - self.types = np.array(self.types) - - n_bonds = len(data.bonds) - # build map - map_atom1 = np.zeros(n_bonds, dtype=int) - map_atom2 = np.zeros(n_bonds, dtype=int) - map_param = np.zeros(n_bonds, dtype=int) - for i in range(n_bonds): - idx1 = data.bonds[i].atom1 - idx2 = data.bonds[i].atom2 - type1 = data.atomType[data.atoms[idx1]] - type2 = data.atomType[data.atoms[idx2]] - ifFound = False - for ii in range(len(self.types)): - if (type1 in self.types[ii][0] and type2 in self.types[ii][1]) or ( - type1 in self.types[ii][1] and type2 in self.types[ii][0] - ): - map_atom1[i] = idx1 - map_atom2[i] = idx2 - map_param[i] = ii - ifFound = True - break - if not ifFound: - raise BaseException("No parameter for bond %i - %i" % (idx1, idx2)) - - bforce = HarmonicBondJaxForce(map_atom1, map_atom2, map_param) - - def potential_fn(positions, box, pairs, params): - return bforce.get_energy( - positions, box, pairs, params["k"], params["length"] - ) - - self._jaxPotential = potential_fn - # self._top_data = data - - def getJaxPotential(self): - return self._jaxPotential - - def renderXML(self): - # generate xml force field file - finfo = XMLNodeInfo("HarmonicBondForce") - for ntype in range(len(self.types)): - binfo = {} - k1, v1 = self.typetexts[ntype][0] - k2, v2 = self.typetexts[ntype][1] - binfo[k1] = v1 - binfo[k2] = v2 - for key in self.params.keys(): - binfo[key] = "%.8f" % self.params[key][ntype] - finfo.addElement("Bond", binfo) - return finfo - - -# register all parsers -app.forcefield.parsers["HarmonicBondForce"] = HarmonicBondJaxGenerator.parseElement - - -class HarmonicAngleJaxGenerator: - def __init__(self, hamiltonian): - self.ff = hamiltonian - self.params = {"k": [], "angle": []} - self._jaxPotential = None - self.types = [] - self.name = "HarmonicAngle" - - def registerAngleType(self, angle): - types = self.ff._findAtomTypes(angle, 3) - if None not in types: - self.types.append(types) - self.params["k"].append(float(angle["k"])) - self.params["angle"].append(float(angle["angle"])) - - @staticmethod - def parseElement(element, hamiltonian): - r"""parse section in XML file - - example: - - - - <\HarmonicAngleForce> - - """ - existing = [f for f in hamiltonian._forces if isinstance(f, HarmonicAngleJaxGenerator)] - if len(existing) == 0: - generator = HarmonicAngleJaxGenerator(hamiltonian) - hamiltonian.registerGenerator(generator) - else: - generator = existing[0] - for angletype in element.findall("Angle"): - generator.registerAngleType(angletype.attrib) - - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): - - # jax it! - for k in self.params.keys(): - self.params[k] = jnp.array(self.params[k]) - self.types = np.array(self.types) - - max_angles = len(data.angles) - n_angles = 0 - # build map - map_atom1 = np.zeros(max_angles, dtype=int) - map_atom2 = np.zeros(max_angles, dtype=int) - map_atom3 = np.zeros(max_angles, dtype=int) - map_param = np.zeros(max_angles, dtype=int) - for i in range(max_angles): - idx1 = data.angles[i][0] - idx2 = data.angles[i][1] - idx3 = data.angles[i][2] - type1 = data.atomType[data.atoms[idx1]] - type2 = data.atomType[data.atoms[idx2]] - type3 = data.atomType[data.atoms[idx3]] - ifFound = False - for ii in range(len(self.types)): - if type2 in self.types[ii][1]: - if (type1 in self.types[ii][0] and type3 in self.types[ii][2]) or ( - type1 in self.types[ii][2] and type3 in self.types[ii][0] - ): - map_atom1[n_angles] = idx1 - map_atom2[n_angles] = idx2 - map_atom3[n_angles] = idx3 - map_param[n_angles] = ii - ifFound = True - n_angles += 1 - break - if not ifFound: - warnings.warn( - "No parameter for angle %i - %i - %i" % (idx1, idx2, idx3) - ) - - map_atom1 = map_atom1[:n_angles] - map_atom2 = map_atom2[:n_angles] - map_atom3 = map_atom3[:n_angles] - map_param = map_param[:n_angles] - - aforce = HarmonicAngleJaxForce(map_atom1, map_atom2, map_atom3, map_param) - - def potential_fn(positions, box, pairs, params): - return aforce.get_energy( - positions, box, pairs, params["k"], params["angle"] - ) - - self._jaxPotential = potential_fn - # self._top_data = data - - def getJaxPotential(self): - return self._jaxPotential - - def renderXML(self): - # generate xml force field file - finfo = XMLNodeInfo("HarmonicAngleForce") - for i, type in enumerate(self.types): - t1, t2, t3 = type - ainfo = { - "type1": t1, - "type2": t2, - "type3": t3, - "k": self.params["k"][i], - "angle": self.params["angle"][i], - } - finfo.addElement("Angle", ainfo) - - return finfo - - -# register all parsers -app.forcefield.parsers["HarmonicAngleForce"] = HarmonicAngleJaxGenerator.parseElement - - -def _matchImproper(data, torsion, generator): - type1 = data.atomType[data.atoms[torsion[0]]] - type2 = data.atomType[data.atoms[torsion[1]]] - type3 = data.atomType[data.atoms[torsion[2]]] - type4 = data.atomType[data.atoms[torsion[3]]] - wildcard = generator.ff._atomClasses[""] - match = None - for tordef in generator.improper: - types1 = tordef.types1 - types2 = tordef.types2 - types3 = tordef.types3 - types4 = tordef.types4 - hasWildcard = wildcard in (types1, types2, types3, types4) - if match is not None and hasWildcard: - # Prefer specific definitions over ones with wildcards - continue - if type1 in types1: - for (t2, t3, t4) in itertools.permutations( - ((type2, 1), (type3, 2), (type4, 3)) - ): - if t2[0] in types2 and t3[0] in types3 and t4[0] in types4: - if tordef.ordering == "default": - # Workaround to be more consistent with AMBER. It uses wildcards to define most of its - # impropers, which leaves the ordering ambiguous. It then follows some bizarre rules - # to pick the order. - a1 = torsion[t2[1]] - a2 = torsion[t3[1]] - e1 = data.atoms[a1].element - e2 = data.atoms[a2].element - if e1 == e2 and a1 > a2: - (a1, a2) = (a2, a1) - elif e1 != elem.carbon and ( - e2 == elem.carbon or e1.mass < e2.mass - ): - (a1, a2) = (a2, a1) - match = (a1, a2, torsion[0], torsion[t4[1]], tordef) - break - elif tordef.ordering == "charmm": - if hasWildcard: - # Workaround to be more consistent with AMBER. It uses wildcards to define most of its - # impropers, which leaves the ordering ambiguous. It then follows some bizarre rules - # to pick the order. - a1 = torsion[t2[1]] - a2 = torsion[t3[1]] - e1 = data.atoms[a1].element - e2 = data.atoms[a2].element - if e1 == e2 and a1 > a2: - (a1, a2) = (a2, a1) - elif e1 != elem.carbon and ( - e2 == elem.carbon or e1.mass < e2.mass - ): - (a1, a2) = (a2, a1) - match = (a1, a2, torsion[0], torsion[t4[1]], tordef) - else: - # There are no wildcards, so the order is unambiguous. - match = ( - torsion[0], - torsion[t2[1]], - torsion[t3[1]], - torsion[t4[1]], - tordef, - ) - break - elif tordef.ordering == "amber": - # topology atom indexes - a2 = torsion[t2[1]] - a3 = torsion[t3[1]] - a4 = torsion[t4[1]] - # residue indexes - r2 = data.atoms[a2].residue.index - r3 = data.atoms[a3].residue.index - r4 = data.atoms[a4].residue.index - # template atom indexes - ta2 = data.atomTemplateIndexes[data.atoms[a2]] - ta3 = data.atomTemplateIndexes[data.atoms[a3]] - ta4 = data.atomTemplateIndexes[data.atoms[a4]] - # elements - e2 = data.atoms[a2].element - e3 = data.atoms[a3].element - e4 = data.atoms[a4].element - if not hasWildcard: - if t2[0] == t4[0] and (r2 > r4 or (r2 == r4 and ta2 > ta4)): - (a2, a4) = (a4, a2) - r2 = data.atoms[a2].residue.index - r4 = data.atoms[a4].residue.index - ta2 = data.atomTemplateIndexes[data.atoms[a2]] - ta4 = data.atomTemplateIndexes[data.atoms[a4]] - if t3[0] == t4[0] and (r3 > r4 or (r3 == r4 and ta3 > ta4)): - (a3, a4) = (a4, a3) - r3 = data.atoms[a3].residue.index - r4 = data.atoms[a4].residue.index - ta3 = data.atomTemplateIndexes[data.atoms[a3]] - ta4 = data.atomTemplateIndexes[data.atoms[a4]] - if t2[0] == t3[0] and (r2 > r3 or (r2 == r3 and ta2 > ta3)): - (a2, a3) = (a3, a2) - else: - if e2 == e4 and (r2 > r4 or (r2 == r4 and ta2 > ta4)): - (a2, a4) = (a4, a2) - r2 = data.atoms[a2].residue.index - r4 = data.atoms[a4].residue.index - ta2 = data.atomTemplateIndexes[data.atoms[a2]] - ta4 = data.atomTemplateIndexes[data.atoms[a4]] - if e3 == e4 and (r3 > r4 or (r3 == r4 and ta3 > ta4)): - (a3, a4) = (a4, a3) - r3 = data.atoms[a3].residue.index - r4 = data.atoms[a4].residue.index - ta3 = data.atomTemplateIndexes[data.atoms[a3]] - ta4 = data.atomTemplateIndexes[data.atoms[a4]] - if r2 > r3 or (r2 == r3 and ta2 > ta3): - (a2, a3) = (a3, a2) - match = (a2, a3, torsion[0], a4, tordef) - break - - return match - - -class PeriodicTorsion(object): - """A PeriodicTorsion records the information for a periodic torsion definition.""" - - def __init__(self, types): - self.types1 = types[0] - self.types2 = types[1] - self.types3 = types[2] - self.types4 = types[3] - self.periodicity = [] - self.phase = [] - self.k = [] - self.points = [] - self.ordering = "default" - - -def _parseTorsion(ff, attrib): - """Parse the node defining a torsion.""" - types = ff._findAtomTypes(attrib, 4) - if None in types: - return None - torsion = PeriodicTorsion(types) - index = 1 - while "phase%d" % index in attrib: - torsion.periodicity.append(int(attrib["periodicity%d" % index])) - torsion.phase.append(float(attrib["phase%d" % index])) - torsion.k.append(float(attrib["k%d" % index])) - index += 1 - torsion.points.append(-1) - return torsion - - -class PeriodicTorsionJaxGenerator(object): - """A PeriodicTorsionGenerator constructs a PeriodicTorsionForce.""" - - def __init__(self, hamiltonian): - self.ff = hamiltonian - self.p_types = [] - self.i_types = [] - self.params = { - "k1_p": [], - "psi1_p": [], - "k2_p": [], - "psi2_p": [], - "k3_p": [], - "psi3_p": [], - "k4_p": [], - "psi4_p": [], - "k1_i": [], - "psi1_i": [], - "k2_i": [], - "psi2_i": [], - "k3_i": [], - "psi3_i": [], - "k4_i": [], - "psi4_i": [], - } - self.proper = [] - self.improper = [] - self.propersForAtomType = defaultdict(set) - self.n_proper = 0 - self.n_improper = 0 - self.name = "PeriodicTorsion" - - def registerProperTorsion(self, parameters): - torsion = _parseTorsion(self.ff, parameters) - if torsion is not None: - index = len(self.proper) - self.proper.append(torsion) - for t in torsion.types2: - self.propersForAtomType[t].add(index) - for t in torsion.types3: - self.propersForAtomType[t].add(index) - - def registerImproperTorsion(self, parameters, ordering="default"): - torsion = _parseTorsion(self.ff, parameters) - if torsion is not None: - if ordering in ["default", "charmm", "amber"]: - torsion.ordering = ordering - else: - raise ValueError( - "Illegal ordering type %s for improper torsion %s" - % (ordering, torsion) - ) - self.improper.append(torsion) - - @staticmethod - def parseElement(element, ff): - """parse section in XML file - - example: - - - - - - - """ - existing = [f for f in ff._forces if isinstance(f, PeriodicTorsionJaxGenerator)] - if len(existing) == 0: - generator = PeriodicTorsionJaxGenerator(ff) - ff.registerGenerator(generator) - else: - generator = existing[0] - for torsion in element.findall("Proper"): - generator.registerProperTorsion(torsion.attrib) - for torsion in element.findall("Improper"): - if "ordering" in element.attrib: - generator.registerImproperTorsion( - torsion.attrib, element.attrib["ordering"] - ) - else: - generator.registerImproperTorsion(torsion.attrib) - - def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): - - # pump proper params - for tor in self.proper: - for i in range(len(tor.phase)): - if tor.periodicity[i] == 1: - self.params["k1_p"].append(tor.k[i]) - self.params["psi1_p"].append(tor.phase[i]) - tor.points[i] = len(self.params["k1_p"]) - 1 - if tor.periodicity[i] == 2: - self.params["k2_p"].append(tor.k[i]) - self.params["psi2_p"].append(tor.phase[i]) - tor.points[i] = len(self.params["k2_p"]) - 1 - if tor.periodicity[i] == 3: - self.params["k3_p"].append(tor.k[i]) - self.params["psi3_p"].append(tor.phase[i]) - tor.points[i] = len(self.params["k3_p"]) - 1 - if tor.periodicity[i] == 4: - self.params["k4_p"].append(tor.k[i]) - self.params["psi4_p"].append(tor.phase[i]) - tor.points[i] = len(self.params["k4_p"]) - 1 - # pump impr params - for tor in self.improper: - for i in range(len(tor.phase)): - if tor.periodicity[i] == 1: - self.params["k1_i"].append(tor.k[i]) - self.params["psi1_i"].append(tor.phase[i]) - tor.points[i] = len(self.params["k1_i"]) - 1 - if tor.periodicity[i] == 2: - self.params["k2_i"].append(tor.k[i]) - self.params["psi2_i"].append(tor.phase[i]) - tor.points[i] = len(self.params["k2_i"]) - 1 - if tor.periodicity[i] == 3: - self.params["k3_i"].append(tor.k[i]) - self.params["psi3_i"].append(tor.phase[i]) - tor.points[i] = len(self.params["k3_i"]) - 1 - if tor.periodicity[i] == 4: - self.params["k4_i"].append(tor.k[i]) - self.params["psi4_i"].append(tor.phase[i]) - tor.points[i] = len(self.params["k4_i"]) - 1 - - # jax it! - for k in self.params.keys(): - self.params[k] = jnp.array(self.params[k]) - - map_a1_1_p = [] - map_a2_1_p = [] - map_a3_1_p = [] - map_a4_1_p = [] - prm1_p = [] - map_a1_2_p = [] - map_a2_2_p = [] - map_a3_2_p = [] - map_a4_2_p = [] - prm2_p = [] - map_a1_3_p = [] - map_a2_3_p = [] - map_a3_3_p = [] - map_a4_3_p = [] - prm3_p = [] - map_a1_4_p = [] - map_a2_4_p = [] - map_a3_4_p = [] - map_a4_4_p = [] - prm4_p = [] - - wildcard = self.ff._atomClasses[""] - proper_cache = {} - for torsion in data.propers: - type1, type2, type3, type4 = [ - data.atomType[data.atoms[torsion[i]]] for i in range(4) - ] - sig = (type1, type2, type3, type4) - sig = frozenset((sig, sig[::-1])) - match = proper_cache.get(sig, None) - if match == -1: - continue - if match is None: - for index in self.propersForAtomType[type2]: - tordef = self.proper[index] - types1 = tordef.types1 - types2 = tordef.types2 - types3 = tordef.types3 - types4 = tordef.types4 - if ( - type2 in types2 - and type3 in types3 - and type4 in types4 - and type1 in types1 - ) or ( - type2 in types3 - and type3 in types2 - and type4 in types1 - and type1 in types4 - ): - hasWildcard = wildcard in (types1, types2, types3, types4) - if ( - match is None or not hasWildcard - ): # Prefer specific definitions over ones with wildcards - match = tordef - if not hasWildcard: - break - if match is None: - proper_cache[sig] = -1 - else: - proper_cache[sig] = match - if match is not None: - for i in range(len(match.phase)): - if match.k[i] != 0: - if match.periodicity[i] == 1: - map_a1_1_p.append(torsion[0]) - map_a2_1_p.append(torsion[1]) - map_a3_1_p.append(torsion[2]) - map_a4_1_p.append(torsion[3]) - prm1_p.append(match.points[i]) - assert match.points[i] != -1 - if match.periodicity[i] == 2: - map_a1_2_p.append(torsion[0]) - map_a2_2_p.append(torsion[1]) - map_a3_2_p.append(torsion[2]) - map_a4_2_p.append(torsion[3]) - prm2_p.append(match.points[i]) - assert match.points[i] != -1 - if match.periodicity[i] == 3: - map_a1_3_p.append(torsion[0]) - map_a2_3_p.append(torsion[1]) - map_a3_3_p.append(torsion[2]) - map_a4_3_p.append(torsion[3]) - prm3_p.append(match.points[i]) - assert match.points[i] != -1 - if match.periodicity[i] == 4: - map_a1_4_p.append(torsion[0]) - map_a2_4_p.append(torsion[1]) - map_a3_4_p.append(torsion[2]) - map_a4_4_p.append(torsion[3]) - prm4_p.append(match.points[i]) - assert match.points[i] != -1 - - map_a1_1_i = [] - map_a2_1_i = [] - map_a3_1_i = [] - map_a4_1_i = [] - prm1_i = [] - map_a1_2_i = [] - map_a2_2_i = [] - map_a3_2_i = [] - map_a4_2_i = [] - prm2_i = [] - map_a1_3_i = [] - map_a2_3_i = [] - map_a3_3_i = [] - map_a4_3_i = [] - prm3_i = [] - map_a1_4_i = [] - map_a2_4_i = [] - map_a3_4_i = [] - map_a4_4_i = [] - prm4_i = [] - - impr_cache = {} - for torsion in data.impropers: - t1, t2, t3, t4 = [data.atomType[data.atoms[torsion[i]]] for i in range(4)] - sig = (t1, t2, t3, t4) - match = impr_cache.get(sig, None) - if match == -1: - # Previously checked, and doesn't appear in the database - continue - elif match: - i1, i2, i3, i4, tordef = match - a1, a2, a3, a4 = (torsion[i] for i in (i1, i2, i3, i4)) - match = (a1, a2, a3, a4, tordef) - if match is None: - match = _matchImproper(data, torsion, self) - if match is not None: - order = match[:4] - i1, i2, i3, i4 = tuple(torsion.index(a) for a in order) - impr_cache[sig] = (i1, i2, i3, i4, match[-1]) - else: - impr_cache[sig] = -1 - if match is not None: - (a1, a2, a3, a4, tordef) = match - for i in range(len(tordef.phase)): - if tordef.k[i] != 0: - if tordef.periodicity[i] == 1: - map_a1_1_i.append(a1) - map_a2_1_i.append(a2) - map_a3_1_i.append(a3) - map_a4_1_i.append(a4) - prm1_i.append(tordef.points[i]) - assert tordef.points[i] != -1 - if tordef.periodicity[i] == 2: - map_a1_2_i.append(a1) - map_a2_2_i.append(a2) - map_a3_2_i.append(a3) - map_a4_2_i.append(a4) - prm2_i.append(tordef.points[i]) - assert tordef.points[i] != -1 - if tordef.periodicity[i] == 3: - map_a1_3_i.append(a1) - map_a2_3_i.append(a2) - map_a3_3_i.append(a3) - map_a4_3_i.append(a4) - prm3_i.append(tordef.points[i]) - assert tordef.points[i] != -1 - if tordef.periodicity[i] == 4: - map_a1_4_i.append(a1) - map_a2_4_i.append(a2) - map_a3_4_i.append(a3) - map_a4_4_i.append(a4) - prm4_i.append(tordef.points[i]) - assert tordef.points[i] != -1 - - map_a1_1_p = np.array(map_a1_1_p, dtype=int) - map_a2_1_p = np.array(map_a2_1_p, dtype=int) - map_a3_1_p = np.array(map_a3_1_p, dtype=int) - map_a4_1_p = np.array(map_a4_1_p, dtype=int) - map_a1_2_p = np.array(map_a1_2_p, dtype=int) - map_a2_2_p = np.array(map_a2_2_p, dtype=int) - map_a3_2_p = np.array(map_a3_2_p, dtype=int) - map_a4_2_p = np.array(map_a4_2_p, dtype=int) - map_a1_3_p = np.array(map_a1_3_p, dtype=int) - map_a2_3_p = np.array(map_a2_3_p, dtype=int) - map_a3_3_p = np.array(map_a3_3_p, dtype=int) - map_a4_3_p = np.array(map_a4_3_p, dtype=int) - map_a1_4_p = np.array(map_a1_4_p, dtype=int) - map_a2_4_p = np.array(map_a2_4_p, dtype=int) - map_a3_4_p = np.array(map_a3_4_p, dtype=int) - map_a4_4_p = np.array(map_a4_4_p, dtype=int) - prm1_p = np.array(prm1_p, dtype=int) - prm2_p = np.array(prm2_p, dtype=int) - prm3_p = np.array(prm3_p, dtype=int) - prm4_p = np.array(prm4_p, dtype=int) - - map_a1_1_i = np.array(map_a1_1_i, dtype=int) - map_a2_1_i = np.array(map_a2_1_i, dtype=int) - map_a3_1_i = np.array(map_a3_1_i, dtype=int) - map_a4_1_i = np.array(map_a4_1_i, dtype=int) - map_a1_2_i = np.array(map_a1_2_i, dtype=int) - map_a2_2_i = np.array(map_a2_2_i, dtype=int) - map_a3_2_i = np.array(map_a3_2_i, dtype=int) - map_a4_2_i = np.array(map_a4_2_i, dtype=int) - map_a1_3_i = np.array(map_a1_3_i, dtype=int) - map_a2_3_i = np.array(map_a2_3_i, dtype=int) - map_a3_3_i = np.array(map_a3_3_i, dtype=int) - map_a4_3_i = np.array(map_a4_3_i, dtype=int) - map_a1_4_i = np.array(map_a1_4_i, dtype=int) - map_a2_4_i = np.array(map_a2_4_i, dtype=int) - map_a3_4_i = np.array(map_a3_4_i, dtype=int) - map_a4_4_i = np.array(map_a4_4_i, dtype=int) - prm1_i = np.array(prm1_i, dtype=int) - prm2_i = np.array(prm2_i, dtype=int) - prm3_i = np.array(prm3_i, dtype=int) - prm4_i = np.array(prm4_i, dtype=int) - - prop1 = PeriodicTorsionJaxForce( - map_a1_1_p, map_a2_1_p, map_a3_1_p, map_a4_1_p, prm1_p, 1 - ) - prop2 = PeriodicTorsionJaxForce( - map_a1_2_p, map_a2_2_p, map_a3_2_p, map_a4_2_p, prm2_p, 2 - ) - prop3 = PeriodicTorsionJaxForce( - map_a1_3_p, map_a2_3_p, map_a3_3_p, map_a4_3_p, prm3_p, 3 - ) - prop4 = PeriodicTorsionJaxForce( - map_a1_4_p, map_a2_4_p, map_a3_4_p, map_a4_4_p, prm4_p, 4 - ) - - impr1 = PeriodicTorsionJaxForce( - map_a1_1_i, map_a2_1_i, map_a3_1_i, map_a4_1_i, prm1_i, 1 - ) - impr2 = PeriodicTorsionJaxForce( - map_a1_2_i, map_a2_2_i, map_a3_2_i, map_a4_2_i, prm2_i, 2 - ) - impr3 = PeriodicTorsionJaxForce( - map_a1_3_i, map_a2_3_i, map_a3_3_i, map_a4_3_i, prm3_i, 3 - ) - impr4 = PeriodicTorsionJaxForce( - map_a1_4_i, map_a2_4_i, map_a3_4_i, map_a4_4_i, prm4_i, 4 - ) - - def potential_fn(positions, box, pairs, params): - p1e = prop1.get_energy( - positions, box, pairs, params["k1_p"], params["psi1_p"] - ) - p2e = prop2.get_energy( - positions, box, pairs, params["k2_p"], params["psi2_p"] - ) - p3e = prop3.get_energy( - positions, box, pairs, params["k3_p"], params["psi3_p"] - ) - p4e = prop4.get_energy( - positions, box, pairs, params["k4_p"], params["psi4_p"] - ) - - i1e = impr1.get_energy( - positions, box, pairs, params["k1_i"], params["psi1_i"] - ) - i2e = impr2.get_energy( - positions, box, pairs, params["k2_i"], params["psi2_i"] - ) - i3e = impr3.get_energy( - positions, box, pairs, params["k3_i"], params["psi3_i"] - ) - i4e = impr4.get_energy( - positions, box, pairs, params["k4_i"], params["psi4_i"] - ) - - return p1e + p2e + p3e + p4e + i1e + i2e + i3e + i4e + return pme_force.get_energy(positions, box, pairs, Q_local, + mScales) self._jaxPotential = potential_fn - # self._top_data = data def getJaxPotential(self): return self._jaxPotential - def renderXML(self): - params = self.params - # generate xml force field file - finfo = XMLNodeInfo("PeriodicTorsionForce") - for i in range(len(self.proper)): - proper = self.proper[i] - - finfo.addElement( - "Proper", - { - "type1": proper.types1, - "type2": proper.types2, - "type3": proper.types3, - "type4": proper.types4, - "periodicity1": proper.periodicity[0], - "phase1": params["psi1_p"][i], - "k1": params["k1_p"][i], - "periodicity2": proper.periodicity[1], - "phase2": params["psi2_p"][i], - "k2": params["k2_p"][i], - "periodicity3": proper.periodicity[2], - "phase3": params["psi3_p"][i], - "k3": params["k3_p"][i], - "periodicity4": proper.periodicity[3], - "phase4": params["psi4_p"][i], - "k4": params["k4_p"][i], - }, - ) - - for i in range(len(self.improper)): - - improper = self.improper[i] - - finfo.addElement( - "Improper", - { - "type1": improper.types1, - "type2": improper.types2, - "type3": improper.types3, - "type4": improper.types4, - "periodicity1": improper.periodicity[0], - "phase1": params["psi1_i"][i], - "k1": params["k1_i"][i], - "periodicity2": proper.periodicity[1], - "phase2": params["psi2_i"][i], - "k2": params["k2_i"][i], - "periodicity3": proper.periodicity[2], - "phase3": params["psi3_i"][i], - "k3": params["k3_i"][i], - "periodicity4": proper.periodicity[3], - "phase4": params["psi4_i"][i], - "k4": params["k4_i"][i], - }, - ) - - return finfo - -app.forcefield.parsers[ - "PeriodicTorsionForce" -] = PeriodicTorsionJaxGenerator.parseElement +# app.forcefield.parsers["ADMPPmeForce"] = ADMPPmeGenerator.parseElement class NonbondJaxGenerator: @@ -2022,7 +1052,6 @@ def __init__(self, hamiltionian, coulomb14scale, lj14scale): self.useAttributeFromResidue = [] self.name = "Nonbond" - def registerAtom(self, atom): # use types in nb cards or resname+atomname in residue cards types = self.ff._findAtomTypes(atom, 1)[0] @@ -2045,7 +1074,9 @@ def parseElement(element, ff): """ - existing = [f for f in ff._forces if isinstance(f, NonbondJaxGenerator)] + existing = [ + f for f in ff._forces if isinstance(f, NonbondJaxGenerator) + ] if len(existing) == 0: generator = NonbondJaxGenerator( @@ -2058,12 +1089,18 @@ def parseElement(element, ff): else: generator = existing[0] - if (abs(generator.coulomb14scale - float(element.attrib['coulomb14scale'])) > NonbondJaxGenerator.SCALETOL - or abs(generator.lj14scale - float(element.attrib['lj14scale'])) > NonbondJaxGenerator.SCALETOL - ): - raise ValueError('Found multiple NonbondedForce tags with different 1-4 scales') + if (abs(generator.coulomb14scale - + float(element.attrib['coulomb14scale'])) > + NonbondJaxGenerator.SCALETOL + or abs(generator.lj14scale - + float(element.attrib['lj14scale'])) > + NonbondJaxGenerator.SCALETOL): + raise ValueError( + 'Found multiple NonbondedForce tags with different 1-4 scales' + ) excludedParams = [ - node.attrib["name"] for node in element.findall("UseAttributeFromResidue") + node.attrib["name"] + for node in element.findall("UseAttributeFromResidue") ] for eprm in excludedParams: if eprm not in generator.useAttributeFromResidue: @@ -2073,7 +1110,8 @@ def parseElement(element, ff): generator.n_atoms = len(element.findall("Atom")) - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, + args): methodMap = { app.NoCutoff: "NoCutoff", app.CutoffPeriodic: "CutoffPeriodic", @@ -2090,7 +1128,8 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): for k in self.params.keys(): self.params[k] = jnp.array(self.params[k]) - mscales_coul = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0, 1.0]) # mscale for PME + mscales_coul = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0, + 1.0]) # mscale for PME mscales_coul = mscales_coul.at[2].set(self.params["coulomb14scale"][0]) mscales_lj = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0, 1.0]) # mscale for LJ mscales_lj = mscales_lj.at[2].set(self.params["lj14scale"][0]) @@ -2114,8 +1153,8 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): break if not ifFound: raise mm.OpenMMException( - "AtomType of %s mismatched in NonbondedForce" % (str(atom)) - ) + "AtomType of %s mismatched in NonbondedForce" % + (str(atom))) map_lj = jnp.array(map_lj, dtype=int) self.ifChargeFromResidue = False @@ -2154,16 +1193,13 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): r_cut = nonbondedCutoff if "switchDistance" in args and args["switchDistance"] is not None: r_switch = args["switchDistance"] - r_switch = ( - r_switch - if not unit.is_quantity(r_switch) - else r_switch.value_in_unit(unit.nanometer) - ) + r_switch = (r_switch if not unit.is_quantity(r_switch) else + r_switch.value_in_unit(unit.nanometer)) ifSwitch = True else: r_switch = r_cut ifSwitch = False - + # PME Settings if nonbondedMethod is app.PME: a, b, c = system.getDefaultPeriodicBoxVectors() @@ -2171,13 +1207,10 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): self.ethresh = args.get("ethresh", 1e-6) self.coeff_method = args.get("PmeCoeffMethod", "openmm") self.fourier_spacing = args.get("PmeSpacing", 0.1) - kappa, K1, K2, K3 = setup_ewald_parameters( - r_cut, - self.ethresh, - box, - self.fourier_spacing, - self.coeff_method - ) + kappa, K1, K2, K3 = setup_ewald_parameters(r_cut, self.ethresh, + box, + self.fourier_spacing, + self.coeff_method) map_lj = jnp.array(map_lj) map_nbfix = jnp.array(map_nbfix) @@ -2207,33 +1240,29 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): coupleMask = None if not isFreeEnergy: - ljforce = LennardJonesForce( - r_switch, - r_cut, - map_lj, - map_nbfix, - colv_map, - isSwitch=ifSwitch, - isPBC=ifPBC, - isNoCut=isNoCut - ) + ljforce = LennardJonesForce(r_switch, + r_cut, + map_lj, + map_nbfix, + colv_map, + isSwitch=ifSwitch, + isPBC=ifPBC, + isNoCut=isNoCut) else: - ljforce = LennardJonesFreeEnergyForce( - r_switch, - r_cut, - map_lj, - map_nbfix, - colv_map, - isSwitch=ifSwitch, - isPBC=ifPBC, - isNoCut=isNoCut, - feLambda=vdwLambda, - coupleMask=coupleMask, - useSoftCore=vdwSoftCore, - ifStateA=ifStateA, - sc_alpha=scAlpha, - sc_sigma=scSigma - ) + ljforce = LennardJonesFreeEnergyForce(r_switch, + r_cut, + map_lj, + map_nbfix, + colv_map, + isSwitch=ifSwitch, + isPBC=ifPBC, + isNoCut=isNoCut, + feLambda=vdwLambda, + coupleMask=coupleMask, + useSoftCore=vdwSoftCore, + ifStateA=ifStateA, + sc_alpha=scAlpha, + sc_sigma=scSigma) ljenergy = ljforce.generate_get_energy() @@ -2255,7 +1284,8 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): countMat[i, i] = countVec[i] * (countVec[i] - 1) // 2 assert np.sum(countMat) == len(map_lj) * (len(map_lj) - 1) // 2 - colv_pairs = np.argwhere(np.logical_and(colv_map > 0, colv_map <= 3)) + colv_pairs = np.argwhere( + np.logical_and(colv_map > 0, colv_map <= 3)) for pair in colv_pairs: if pair[0] <= pair[1]: tmp = (map_lj[pair[0]], map_lj[pair[1]]) @@ -2264,53 +1294,47 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): if not isFreeEnergy: ljDispCorrForce = LennardJonesLongRangeForce( - r_cut, - map_lj, - map_nbfix, - countMat - ) + r_cut, map_lj, map_nbfix, countMat) else: ljDispCorrForce = LennardJonesLongRangeFreeEnergyForce( - r_cut, - map_lj, - map_nbfix, - countMat, - vdwLambda, - ifStateA, - coupleMask - ) + r_cut, map_lj, map_nbfix, countMat, vdwLambda, ifStateA, + coupleMask) ljDispEnergyFn = ljDispCorrForce.generate_get_energy() - + if not isFreeEnergy: if nonbondedMethod is not app.PME: # do not use PME - if nonbondedMethod in [app.CutoffPeriodic, app.CutoffNonPeriodic]: + if nonbondedMethod in [ + app.CutoffPeriodic, app.CutoffNonPeriodic + ]: # use Reaction Field - coulforce = CoulReactionFieldForce(r_cut, map_charge, colv_map, isPBC=ifPBC) + coulforce = CoulReactionFieldForce(r_cut, + map_charge, + colv_map, + isPBC=ifPBC) if nonbondedMethod is app.NoCutoff: # use NoCutoff coulforce = CoulNoCutoffForce(map_charge, colv_map) else: - coulforce = CoulombPMEForce(r_cut, map_charge, colv_map, kappa, (K1, K2, K3)) + coulforce = CoulombPMEForce(r_cut, map_charge, colv_map, kappa, + (K1, K2, K3)) else: assert nonbondedMethod is app.PME, "Only PME is supported in free energy calculations" - coulforce = CoulombPMEFreeEnergyForce( - r_cut, - map_charge, - colv_map, - kappa, - (K1, K2, K3), - coulLambda, - ifStateA=ifStateA, - coupleMask=coupleMask, - useSoftCore=coulSoftCore, - sc_alpha=scAlpha, - sc_sigma=scSigma - ) + coulforce = CoulombPMEFreeEnergyForce(r_cut, + map_charge, + colv_map, + kappa, (K1, K2, K3), + coulLambda, + ifStateA=ifStateA, + coupleMask=coupleMask, + useSoftCore=coulSoftCore, + sc_alpha=scAlpha, + sc_sigma=scSigma) coulenergy = coulforce.generate_get_energy() if not isFreeEnergy: + def potential_fn(positions, box, pairs, params): # check whether args passed into potential_fn are jnp.array and differentiable @@ -2318,73 +1342,41 @@ def potential_fn(positions, box, pairs, params): # it is jit-compatiable isinstance_jnp(positions, box, params) - ljE = ljenergy( - positions, - box, - pairs, - params["epsilon"], - params["sigma"], - params["epsfix"], - params["sigfix"], - mscales_lj - ) - coulE = coulenergy( - positions, - box, - pairs, - params["charge"], - mscales_coul - ) + ljE = ljenergy(positions, box, pairs, params["epsilon"], + params["sigma"], params["epsfix"], + params["sigfix"], mscales_lj) + coulE = coulenergy(positions, box, pairs, params["charge"], + mscales_coul) if useDispersionCorrection: - ljDispEnergy = ljDispEnergyFn( - box, - params['epsilon'], - params['sigma'], - params['epsfix'], - params['sigfix'] - ) + ljDispEnergy = ljDispEnergyFn(box, params['epsilon'], + params['sigma'], + params['epsfix'], + params['sigfix']) return ljE + coulE + ljDispEnergy - else: + else: return ljE + coulE self._jaxPotential = potential_fn else: # Free Energy @jit_condition() - def potential_fn(positions, box, pairs, params, vdwLambda, coulLambda): - ljE = ljenergy( - positions, - box, - pairs, - params["epsilon"], - params["sigma"], - params["epsfix"], - params["sigfix"], - mscales_lj, - vdwLambda - ) - coulE = coulenergy( - positions, - box, - pairs, - params["charge"], - mscales_coul, - coulLambda - ) + def potential_fn(positions, box, pairs, params, vdwLambda, + coulLambda): + ljE = ljenergy(positions, box, pairs, params["epsilon"], + params["sigma"], params["epsfix"], + params["sigfix"], mscales_lj, vdwLambda) + coulE = coulenergy(positions, box, pairs, params["charge"], + mscales_coul, coulLambda) if useDispersionCorrection: - ljDispEnergy = ljDispEnergyFn( - box, - params['epsilon'], - params['sigma'], - params['epsfix'], - params['sigfix'], - vdwLambda - ) + ljDispEnergy = ljDispEnergyFn(box, params['epsilon'], + params['sigma'], + params['epsfix'], + params['sigfix'], vdwLambda) return ljE + coulE + ljDispEnergy - else: + else: return ljE + coulE self._jaxPotential = potential_fn @@ -2392,52 +1384,62 @@ def potential_fn(positions, box, pairs, params, vdwLambda, coulLambda): def getJaxPotential(self): return self._jaxPotential - def renderXML(self): - - # - finfo = XMLNodeInfo("NonbondedForce") - finfo.addAttribute("coulomb14scale", str(self.coulomb14scale)) - finfo.addAttribute("lj14scale", str(self.lj14scale)) - - for atom in range(self.n_atoms): - info = { - "type": self.types[atom], - "charge": self.params["charge"][atom], - "sigma": self.params["sigma"][atom], - "epsilon": self.params["epsilon"][atom], - } - finfo.addElement("Atom", info) - return finfo - - -app.forcefield.parsers["NonbondedForce"] = NonbondJaxGenerator.parseElement +# app.forcefield.parsers["NonbondedForce"] = NonbondJaxGenerator.parseElement class Hamiltonian(app.forcefield.ForceField): def __init__(self, *xmlnames): super().__init__(*xmlnames) - # add a function to parse AtomTypes and Residues information - self._atomtypes = None - self._residues = None + # parse XML forcefields + self.fftree = ForcefieldTree('ForcefieldTree') + self.xmlparser = XMLParser(self.fftree) + self.xmlparser.parse(*xmlnames) + + self._jaxGenerators = [] self._potentials = [] + self.paramtree = {} + + self.ommsys = None + + for child in self.fftree.children: + if child.tag in jaxGenerators: + self._jaxGenerators.append(jaxGenerators[child.tag](self)) + + # initialize paramtree + self.extractParameterTree() + + # hook generators to self._forces + for jaxGen in self._jaxGenerators: + self._forces.append(jaxGen) + + def extractParameterTree(self): + # load Force info + for jaxgen in self._jaxGenerators: + jaxgen.extract() - def createPotential( - self, - topology, - nonbondedMethod=app.NoCutoff, - nonbondedCutoff=1.0 * unit.nanometer, - **args, - ): + def overwriteParameterTree(self): + # write Force info + for jaxgen in self._jaxGenerators: + jaxgen.overwrite() + pass + + def createPotential(self, + topology, + nonbondedMethod=app.NoCutoff, + nonbondedCutoff=1.0 * unit.nanometer, + **args): system = self.createSystem( topology, nonbondedMethod=nonbondedMethod, nonbondedCutoff=nonbondedCutoff, **args, ) + self.ommsys = system # load_constraints_from_system_if_needed # create potentials - for generator in self._forces: + + for generator in self._jaxGenerators: try: potentialImpl = generator.getJaxPotential() self._potentials.append(potentialImpl) @@ -2447,32 +1449,20 @@ def createPotential( return [p for p in self._potentials] def render(self, filename): - root = ET.Element("ForceField") - forceInfos = [g.renderXML() for g in self._forces] - for finfo in forceInfos: - # create xml nodes - if finfo is not None: - node = ET.SubElement(root, finfo.name) - for key in finfo.attributes.keys(): - node.set(key, finfo.attributes[key]) - for elem in finfo.elements: - subnode = ET.SubElement(node, elem.name) - for key in elem.attributes.keys(): - subnode.set(key, elem.attributes[key]) - - tree = ET.ElementTree(root) - tree.write(filename) - - def getPotentialFunc(self): + self.xmlparser.write(filename) + + def getPotentialFunc(self, names=[]): if len(self._potentials) == 0: raise DMFFException("Hamiltonian need to be initialized.") efuncs = {} - for gen in self.getGenerators(): + for gen in self._jaxGenerators: + if len(names) > 0 and gen.name not in names: + continue efuncs[gen.name] = gen._jaxPotential def totalPE(positions, box, pairs, params): totale = sum([ - efuncs[k](positions, box, pairs, params[k]) + efuncs[k](positions, box, pairs, params) for k in efuncs.keys() ]) return totale @@ -2480,7 +1470,686 @@ def totalPE(positions, box, pairs, params): return totalPE def getParameters(self): - params = {} - for gen in self.getGenerators(): - params[gen.name] = gen.params - return params + return self.paramtree + + +class HarmonicBondJaxGenerator: + def __init__(self, ff): + self.name = "HarmonicBondForce" + self.ff = ff + self.fftree = ff.fftree + self.paramtree = ff.paramtree + + def extract(self): + lengths = self.fftree.get_attrib(f"{self.name}/Bond", "length") + ks = self.fftree.get_attrib(f"{self.name}/Bond", "k") + self.paramtree[self.name] = {} + self.paramtree[self.name]["length"] = jnp.array(lengths) + self.paramtree[self.name]["k"] = jnp.array(ks) + + def overwrite(self): + self.fftree.set_attrib(f"{self.name}/Bond", "length", + self.paramtree[self.name]["length"]) + self.fftree.set_attrib(f"{self.name}/Bond", "k", + self.paramtree[self.name]["k"]) + + def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): + # initialize typemap + matcher = TypeMatcher(self.fftree, "HarmonicBondForce/Bond") + + map_atom1, map_atom2, map_param = [], [], [] + n_bonds = len(data.bonds) + # build map + for i in range(n_bonds): + idx1 = data.bonds[i].atom1 + idx2 = data.bonds[i].atom2 + type1 = data.atomType[data.atoms[idx1]] + type2 = data.atomType[data.atoms[idx2]] + ifFound, ifForward, nfunc = matcher.matchGeneral([type1, type2]) + if not ifFound: + raise BaseException( + f"No parameter for bond ({idx1},{type1}) - ({idx2},{type2})" + ) + map_atom1.append(idx1) + map_atom2.append(idx2) + map_param.append(nfunc) + map_atom1 = np.array(map_atom1, dtype=int) + map_atom2 = np.array(map_atom2, dtype=int) + map_param = np.array(map_param, dtype=int) + + bforce = HarmonicBondJaxForce(map_atom1, map_atom2, map_param) + + def potential_fn(positions, box, pairs, params): + return bforce.get_energy(positions, box, pairs, + params[self.name]["k"], + params[self.name]["length"]) + + self._jaxPotential = potential_fn + # self._top_data = data + + def getJaxPotential(self): + return self._jaxPotential + + +jaxGenerators["HarmonicBondForce"] = HarmonicBondJaxGenerator + + +class HarmonicAngleJaxGenerator: + def __init__(self, ff): + self.name = "HarmonicAngleForce" + self.ff = ff + self.fftree = ff.fftree + self.paramtree = ff.paramtree + + def extract(self): + angles = self.fftree.get_attrib(f"{self.name}/Angle", "angle") + ks = self.fftree.get_attrib(f"{self.name}/Angle", "k") + self.paramtree[self.name] = {} + self.paramtree[self.name]["angle"] = jnp.array(angles) + self.paramtree[self.name]["k"] = jnp.array(ks) + + def overwrite(self): + self.fftree.set_attrib(f"{self.name}/Angle", "angle", + self.paramtree[self.name]["angle"]) + self.fftree.set_attrib(f"{self.name}/Angle", "k", + self.paramtree[self.name]["k"]) + + def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): + matcher = TypeMatcher(self.fftree, "HarmonicAngleForce/Angle") + + map_atom1, map_atom2, map_atom3, map_param = [], [], [], [] + n_angles = len(data.angles) + for nangle in range(n_angles): + idx1 = data.angles[nangle][0] + idx2 = data.angles[nangle][1] + idx3 = data.angles[nangle][2] + type1 = data.atomType[data.atoms[idx1]] + type2 = data.atomType[data.atoms[idx2]] + type3 = data.atomType[data.atoms[idx3]] + ifFound, ifForward, nfunc = matcher.matchGeneral( + [type1, type2, type3]) + if not ifFound: + print( + f"No parameter for angle ({idx1},{type1}) - ({idx2},{type2}) - ({idx3},{type3})" + ) + else: + map_atom1.append(idx1) + map_atom2.append(idx2) + map_atom3.append(idx3) + map_param.append(nfunc) + map_atom1 = np.array(map_atom1, dtype=int) + map_atom2 = np.array(map_atom2, dtype=int) + map_atom3 = np.array(map_atom3, dtype=int) + map_param = np.array(map_param, dtype=int) + + aforce = HarmonicAngleJaxForce(map_atom1, map_atom2, map_atom3, + map_param) + + def potential_fn(positions, box, pairs, params): + return aforce.get_energy(positions, box, pairs, + params[self.name]["k"], + params[self.name]["angle"]) + + self._jaxPotential = potential_fn + # self._top_data = data + + def getJaxPotential(self): + return self._jaxPotential + + +jaxGenerators["HarmonicAngleForce"] = HarmonicAngleJaxGenerator + + +class PeriodicTorsionJaxGenerator: + def __init__(self, ff): + self.name = "PeriodicTorsionForce" + self.ff = ff + self.fftree = ff.fftree + self.paramtree = ff.paramtree + self.meta = {} + + self.meta["prop_order"] = defaultdict(list) + self.meta["prop_nodeidx"] = defaultdict(list) + + self.meta["impr_order"] = defaultdict(list) + self.meta["impr_nodeidx"] = defaultdict(list) + + self.max_pred_prop = 0 + self.max_pred_impr = 0 + + def extract(self): + propers = self.fftree.get_node("PeriodicTorsionForce/Proper") + impropers = self.fftree.get_node("PeriodicTorsionForce/Improper") + self.paramtree[self.name] = {} + # propers + prop_phase = defaultdict(list) + prop_k = defaultdict(list) + for nnode, node in enumerate(propers): + for key in node.attrs: + if "periodicity" in key: + order = int(key[-1]) + phase = float(node.attrs[f"phase{order}"]) + k = float(node.attrs[f"k{order}"]) + periodicity = int(node.attrs[f"periodicity{order}"]) + if self.max_pred_prop < periodicity: + self.max_pred_prop = periodicity + prop_phase[f"{periodicity}"].append(phase) + prop_k[f"{periodicity}"].append(k) + self.meta[f"prop_order"][f"{periodicity}"].append(order) + self.meta[f"prop_nodeidx"][f"{periodicity}"].append(nnode) + + self.paramtree[self.name]["prop_phase"] = {} + self.paramtree[self.name]["prop_k"] = {} + for npred in range(1, self.max_pred_prop + 1): + self.paramtree[self.name]["prop_phase"][f"{npred}"] = jnp.array( + prop_phase[f"{npred}"]) + self.paramtree[self.name]["prop_k"][f"{npred}"] = jnp.array( + prop_k[f"{npred}"]) + + # impropers + impr_phase = defaultdict(list) + impr_k = defaultdict(list) + for nnode, node in enumerate(impropers): + for key in node.attrs: + if "periodicity" in key: + order = int(key[-1]) + phase = float(node.attrs[f"phase{order}"]) + k = float(node.attrs[f"k{order}"]) + periodicity = int(node.attrs[f"periodicity{order}"]) + if self.max_pred_impr < periodicity: + self.max_pred_impr = periodicity + impr_phase[f"{periodicity}"].append(phase) + impr_k[f"{periodicity}"].append(k) + self.meta[f"impr_order"][f"{periodicity}"].append(order) + self.meta[f"impr_nodeidx"][f"{periodicity}"].append(nnode) + + self.paramtree[self.name]["impr_phase"] = {} + self.paramtree[self.name]["impr_k"] = {} + for npred in range(1, self.max_pred_impr + 1): + self.paramtree[self.name]["impr_phase"][f"{npred}"] = jnp.array( + impr_phase[f"{npred}"]) + self.paramtree[self.name]["impr_k"][f"{npred}"] = jnp.array( + impr_k[f"{npred}"]) + + def overwrite(self): + propers = self.fftree.get_node("PeriodicTorsionForce/Proper") + impropers = self.fftree.get_node("PeriodicTorsionForce/Improper") + prop_data = [{} for _ in propers] + impr_data = [{} for _ in impropers] + # make propers + for periodicity in range(1, self.max_pred_prop): + nterms = len( + self.paramtree[self.name][f"prop_phase"][f"{periodicity}"]) + for nitem in range(nterms): + phase = self.paramtree[ + self.name][f"prop_phase"][f"{periodicity}"][nitem] + k = self.paramtree[ + self.name][f"prop_k"][f"{periodicity}"][nitem] + nodeidx = self.meta[f"prop_nodeidx"][f"{periodicity}"][nitem] + order = self.meta[f"prop_order"][f"{periodicity}"][nitem] + prop_data[nodeidx][f"phase{order}"] = phase + prop_data[nodeidx][f"k{order}"] = k + self.fftree.set_node("PeriodicTorsionForce/Proper", prop_data) + + # make impropers + for periodicity in range(1, self.max_pred_impr): + nterms = len( + self.paramtree[self.name][f"impr_phase"][f"{periodicity}"]) + for nitem in range(nterms): + phase = self.paramtree[ + self.name][f"impr_phase"][f"{periodicity}"][nitem] + k = self.paramtree[ + self.name][f"impr_k"][f"{periodicity}"][nitem] + nodeidx = self.meta[f"impr_nodeidx"][f"{periodicity}"][nitem] + order = self.meta[f"impr_order"][f"{periodicity}"][nitem] + impr_data[nodeidx][f"phase{order}"] = phase + impr_data[nodeidx][f"k{order}"] = k + self.fftree.set_node("PeriodicTorsionForce/Improper", impr_data) + + def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): + proper_matcher = TypeMatcher(self.fftree, + "PeriodicTorsionForce/Proper") + map_prop_atom1 = {i: [] for i in range(1, self.max_pred_prop + 1)} + map_prop_atom2 = {i: [] for i in range(1, self.max_pred_prop + 1)} + map_prop_atom3 = {i: [] for i in range(1, self.max_pred_prop + 1)} + map_prop_atom4 = {i: [] for i in range(1, self.max_pred_prop + 1)} + map_prop_param = {i: [] for i in range(1, self.max_pred_prop + 1)} + n_matched_props = 0 + for torsion in data.propers: + types = [data.atomType[data.atoms[torsion[i]]] for i in range(4)] + ifFound, ifForward, nnode = proper_matcher.matchGeneral(types) + if not ifFound: + continue + # find terms for node + for periodicity in range(1, self.max_pred_prop + 1): + idx = findItemInList( + nnode, self.meta[f"prop_nodeidx"][f"{periodicity}"]) + if idx < 0: + continue + n_matched_props += 1 + map_prop_atom1[periodicity].append(torsion[0]) + map_prop_atom2[periodicity].append(torsion[1]) + map_prop_atom3[periodicity].append(torsion[2]) + map_prop_atom4[periodicity].append(torsion[3]) + map_prop_param[periodicity].append(idx) + + impr_matcher = TypeMatcher(self.fftree, + "PeriodicTorsionForce/Improper") + try: + ordering = self.fftree.get_attrib("PeriodicTorsionForce", + "ordering")[0] + except KeyError as e: + ordering = "default" + map_impr_atom1 = {i: [] for i in range(1, self.max_pred_impr + 1)} + map_impr_atom2 = {i: [] for i in range(1, self.max_pred_impr + 1)} + map_impr_atom3 = {i: [] for i in range(1, self.max_pred_impr + 1)} + map_impr_atom4 = {i: [] for i in range(1, self.max_pred_impr + 1)} + map_impr_param = {i: [] for i in range(1, self.max_pred_impr + 1)} + n_matched_imprs = 0 + for impr in data.impropers: + match = impr_matcher.matchImproper(impr, data, ordering=ordering) + if match is not None: + (a1, a2, a3, a4, nnode) = match + n_matched_imprs += 1 + # find terms for node + for periodicity in range(1, self.max_pred_impr + 1): + idx = findItemInList( + nnode, self.meta[f"impr_nodeidx"][f"{periodicity}"]) + if idx < 0: + continue + if ordering == 'smirnoff': + # Add all torsions in trefoil + map_impr_atom1[periodicity].append(a1) + map_impr_atom2[periodicity].append(a2) + map_impr_atom3[periodicity].append(a3) + map_impr_atom4[periodicity].append(a4) + map_impr_param[periodicity].append(idx) + map_impr_atom1[periodicity].append(a1) + map_impr_atom2[periodicity].append(a3) + map_impr_atom3[periodicity].append(a4) + map_impr_atom4[periodicity].append(a2) + map_impr_param[periodicity].append(idx) + map_impr_atom1[periodicity].append(a1) + map_impr_atom2[periodicity].append(a4) + map_impr_atom3[periodicity].append(a2) + map_impr_atom4[periodicity].append(a3) + map_impr_param[periodicity].append(idx) + else: + map_impr_atom1[periodicity].append(a1) + map_impr_atom2[periodicity].append(a2) + map_impr_atom3[periodicity].append(a3) + map_impr_atom4[periodicity].append(a4) + map_impr_param[periodicity].append(idx) + + props = [ + PeriodicTorsionJaxForce(jnp.array(map_prop_atom1[p], dtype=int), + jnp.array(map_prop_atom2[p], dtype=int), + jnp.array(map_prop_atom3[p], dtype=int), + jnp.array(map_prop_atom4[p], dtype=int), + jnp.array(map_prop_param[p], dtype=int), p) + for p in range(1, self.max_pred_prop + 1) + ] + imprs = [ + PeriodicTorsionJaxForce(jnp.array(map_impr_atom1[p], dtype=int), + jnp.array(map_impr_atom2[p], dtype=int), + jnp.array(map_impr_atom3[p], dtype=int), + jnp.array(map_impr_atom4[p], dtype=int), + jnp.array(map_impr_param[p], dtype=int), p) + for p in range(1, self.max_pred_impr + 1) + ] + + def potential_fn(positions, box, pairs, params): + prop_sum = sum([ + props[i].get_energy( + positions, box, pairs, + params["PeriodicTorsionForce"]["prop_k"][f"{i+1}"], + params["PeriodicTorsionForce"]["prop_phase"][f"{i+1}"]) + for i in range(self.max_pred_prop) + ]) + impr_sum = sum([ + imprs[i].get_energy( + positions, box, pairs, + params["PeriodicTorsionForce"]["impr_k"][f"{i+1}"], + params["PeriodicTorsionForce"]["impr_phase"][f"{i+1}"]) + for i in range(self.max_pred_impr) + ]) + + return prop_sum + impr_sum + + self._jaxPotential = potential_fn + + def getJaxPotential(self): + return self._jaxPotential + + +jaxGenerators["PeriodicTorsionForce"] = PeriodicTorsionJaxGenerator + + +class NonbondedJaxGenerator: + def __init__(self, ff): + self.name = "NonbondedForce" + self.ff = ff + self.fftree = ff.fftree + self.paramtree = ff.paramtree + self.paramtree[self.name] = {} + self.paramtree[self.name]["sigfix"] = jnp.array([]) + self.paramtree[self.name]["epsfix"] = jnp.array([]) + + self.from_force = [] + self.from_residue = [] + self.ra2idx = {} + self.idx2rai = {} + + def extract(self): + self.from_residue = self.fftree.get_attrib( + "NonbondedForce/UseAttributeFromResidue", "name") + self.from_force = [ + i for i in ["charge", "sigma", "epsilon"] + if i not in self.from_residue + ] + # Build per-atom array for from_force + for prm in self.from_force: + vals = self.fftree.get_attrib("NonbondedForce/Atom", prm) + self.paramtree[self.name][prm] = jnp.array(vals) + # Build per-atom array for from_residue + residues = self.fftree.get_node("Residues/Residue") + resvals = {k: [] for k in self.from_residue} + for resnode in residues: + resname = resnode.attrs["name"] + resvals[resname] = [] + atomname = resnode.get_attrib("Atom", "name") + shift = len(self.ra2idx) + for natom, aname in enumerate(atomname): + self.ra2idx[(resname, aname)] = shift + natom + self.idx2rai[shift + natom] = (resname, atomname, natom) + for prm in self.from_residue: + atomval = resnode.get_attrib("Atom", prm) + resvals[prm].extend(atomval) + for prm in self.from_residue: + self.paramtree[self.name][prm] = jnp.array( + resvals[prm]) + # Build coulomb14scale + coulomb14scale = self.fftree.get_attrib("NonbondedForce", + "coulomb14scale") + self.paramtree[self.name]["coulomb14scale"] = jnp.array(coulomb14scale) + # Build lj14scale + lj14scale = self.fftree.get_attrib("NonbondedForce", "lj14scale") + self.paramtree[self.name]["lj14scale"] = jnp.array(lj14scale) + + def overwrite(self): + # write coulomb14scale + self.fftree.set_attrib("NonbondedForce", "coulomb14scale", + self.paramtree[self.name]["coulomb14scale"]) + # write lj14scale + self.fftree.set_attrib("NonbondedForce", "lj14scale", + self.paramtree[self.name]["lj14scale"]) + # write prm from force + for prm in self.from_force: + self.fftree.set_attrib("NonbondedForce/Atom", prm, + self.paramtree[self.name][prm]) + # write prm from residue + residues = self.fftree.get_node("Residues/Residue") + for prm in self.from_residue: + vals = self.paramtree[self.name][prm] + data = [] + for idx in range(vals.shape[0]): + rname, atomname, aidx = self.idx2rai[idx] + data.append((rname, aidx, vals[idx])) + + for resnode in residues: + tmp = sorted( + [d for d in data if d[0] == resnode.attrs["name"]], + key=lambda x: x[1]) + resnode.set_attrib("Atom", prm, [t[2] for t in tmp]) + + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): + methodMap = { + app.NoCutoff: "NoCutoff", + app.CutoffPeriodic: "CutoffPeriodic", + app.CutoffNonPeriodic: "CutoffNonPeriodic", + app.PME: "PME", + } + if nonbondedMethod not in methodMap: + raise DMFFException("Illegal nonbonded method for NonbondedForce") + isNoCut = False + if nonbondedMethod is app.NoCutoff: + isNoCut = True + + mscales_coul = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0, + 1.0]) # mscale for PME + mscales_coul = mscales_coul.at[2].set(self.paramtree[self.name]["coulomb14scale"][0]) + mscales_lj = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0, 1.0]) # mscale for LJ + mscales_lj = mscales_lj.at[2].set(self.paramtree[self.name]["lj14scale"][0]) + + # Coulomb: only support PME for now + # set PBC + if nonbondedMethod not in [app.NoCutoff, app.CutoffNonPeriodic]: + ifPBC = True + else: + ifPBC = False + + nbmatcher = TypeMatcher(self.fftree, "NonbondedForce/Atom") + # load LJ from types + maps = {} + for prm in self.from_force: + maps[prm] = [] + for atom in data.atoms: + atype = data.atomType[atom] + ifFound, _, nnode = nbmatcher.matchGeneral([atype]) + if not ifFound: + raise DMFFException( + "AtomType of %s mismatched in NonbondedForce" % + (str(atom))) + maps[prm].append(nnode) + maps[prm] = jnp.array(maps[prm], dtype=int) + + for prm in self.from_residue: + maps[prm] = [] + for atom in data.atoms: + resname, aname = atom.residue.name, atom.name + maps[prm].append(self.ra2idx[(resname, aname)]) + # TODO: implement NBFIX + map_nbfix = [] + map_nbfix = np.array(map_nbfix, dtype=int).reshape((-1, 2)) + + colv_map = build_covalent_map(data, 6) + + if unit.is_quantity(nonbondedCutoff): + r_cut = nonbondedCutoff.value_in_unit(unit.nanometer) + else: + r_cut = nonbondedCutoff + if "switchDistance" in args and args["switchDistance"] is not None: + r_switch = args["switchDistance"] + r_switch = (r_switch if not unit.is_quantity(r_switch) else + r_switch.value_in_unit(unit.nanometer)) + ifSwitch = True + else: + r_switch = r_cut + ifSwitch = False + + # PME Settings + if nonbondedMethod is app.PME: + a, b, c = system.getDefaultPeriodicBoxVectors() + box = jnp.array([a._value, b._value, c._value]) + self.ethresh = args.get("ethresh", 1e-6) + self.coeff_method = args.get("PmeCoeffMethod", "openmm") + self.fourier_spacing = args.get("PmeSpacing", 0.1) + kappa, K1, K2, K3 = setup_ewald_parameters(r_cut, self.ethresh, + box, + self.fourier_spacing, + self.coeff_method) + + map_lj = jnp.array(maps["sigma"]) + map_nbfix = jnp.array(map_nbfix) + map_charge = jnp.array(maps["charge"]) + + # Free Energy Settings # + isFreeEnergy = args.get("isFreeEnergy", False) + if isFreeEnergy: + vdwLambda = args.get("vdwLambda", 0.0) + coulLambda = args.get("coulLambda", 0.0) + ifStateA = args.get("ifStateA", True) + + # soft-cores + vdwSoftCore = args.get("vdwSoftCore", False) + coulSoftCore = args.get("coulSoftCore", False) + scAlpha = args.get("scAlpha", 0.0) + scSigma = args.get("scSigma", 0.0) + + # couple + coupleIndex = args.get("coupleIndex", []) + if len(coupleIndex) > 0: + coupleMask = [False for _ in range(len(data.atoms))] + for atomIndex in coupleIndex: + coupleMask[atomIndex] = True + coupleMask = jnp.array(coupleMask, dtype=bool) + else: + coupleMask = None + + if not isFreeEnergy: + ljforce = LennardJonesForce(r_switch, + r_cut, + map_lj, + map_nbfix, + colv_map, + isSwitch=ifSwitch, + isPBC=ifPBC, + isNoCut=isNoCut) + else: + ljforce = LennardJonesFreeEnergyForce(r_switch, + r_cut, + map_lj, + map_nbfix, + colv_map, + isSwitch=ifSwitch, + isPBC=ifPBC, + isNoCut=isNoCut, + feLambda=vdwLambda, + coupleMask=coupleMask, + useSoftCore=vdwSoftCore, + ifStateA=ifStateA, + sc_alpha=scAlpha, + sc_sigma=scSigma) + + ljenergy = ljforce.generate_get_energy() + + # dispersion correction + useDispersionCorrection = args.get("useDispersionCorrection", False) + if useDispersionCorrection: + numTypes = self.paramtree[self.name]["sigma"].shape[0] + countVec = np.zeros(numTypes, dtype=int) + countMat = np.zeros((numTypes, numTypes), dtype=int) + types, count = np.unique(map_lj, return_counts=True) + + for typ, cnt in zip(types, count): + countVec[typ] += cnt + for i in range(numTypes): + for j in range(i, numTypes): + if i != j: + countMat[i, j] = countVec[i] * countVec[j] + else: + countMat[i, i] = countVec[i] * (countVec[i] - 1) // 2 + assert np.sum(countMat) == len(map_lj) * (len(map_lj) - 1) // 2 + + colv_pairs = np.argwhere( + np.logical_and(colv_map > 0, colv_map <= 3)) + for pair in colv_pairs: + if pair[0] <= pair[1]: + tmp = (map_lj[pair[0]], map_lj[pair[1]]) + t1, t2 = min(tmp), max(tmp) + countMat[t1, t2] -= 1 + + if not isFreeEnergy: + ljDispCorrForce = LennardJonesLongRangeForce( + r_cut, map_lj, map_nbfix, countMat) + else: + ljDispCorrForce = LennardJonesLongRangeFreeEnergyForce( + r_cut, map_lj, map_nbfix, countMat, vdwLambda, ifStateA, + coupleMask) + ljDispEnergyFn = ljDispCorrForce.generate_get_energy() + + if not isFreeEnergy: + if nonbondedMethod is not app.PME: + # do not use PME + if nonbondedMethod in [ + app.CutoffPeriodic, app.CutoffNonPeriodic + ]: + # use Reaction Field + coulforce = CoulReactionFieldForce(r_cut, + map_charge, + colv_map, + isPBC=ifPBC) + if nonbondedMethod is app.NoCutoff: + # use NoCutoff + coulforce = CoulNoCutoffForce(map_charge, colv_map) + else: + coulforce = CoulombPMEForce(r_cut, map_charge, colv_map, kappa, + (K1, K2, K3)) + else: + assert nonbondedMethod is app.PME, "Only PME is supported in free energy calculations" + coulforce = CoulombPMEFreeEnergyForce(r_cut, + map_charge, + colv_map, + kappa, (K1, K2, K3), + coulLambda, + ifStateA=ifStateA, + coupleMask=coupleMask, + useSoftCore=coulSoftCore, + sc_alpha=scAlpha, + sc_sigma=scSigma) + + coulenergy = coulforce.generate_get_energy() + + if not isFreeEnergy: + + def potential_fn(positions, box, pairs, params): + + # check whether args passed into potential_fn are jnp.array and differentiable + # note this check will be optimized away by jit + # it is jit-compatiable + isinstance_jnp(positions, box, params) + + ljE = ljenergy(positions, box, pairs, params[self.name]["epsilon"], + params[self.name]["sigma"], params[self.name]["epsfix"], + params[self.name]["sigfix"], mscales_lj) + coulE = coulenergy(positions, box, pairs, params[self.name]["charge"], + mscales_coul) + + if useDispersionCorrection: + ljDispEnergy = ljDispEnergyFn(box, params[self.name]['epsilon'], + params[self.name]['sigma'], + params[self.name]['epsfix'], + params[self.name]['sigfix']) + + return ljE + coulE + ljDispEnergy + else: + return ljE + coulE + + self._jaxPotential = potential_fn + else: + # Free Energy + @jit_condition() + def potential_fn(positions, box, pairs, params, vdwLambda, + coulLambda): + ljE = ljenergy(positions, box, pairs, params[self.name]["epsilon"], + params[self.name]["sigma"], params[self.name]["epsfix"], + params[self.name]["sigfix"], mscales_lj, vdwLambda) + coulE = coulenergy(positions, box, pairs, params[self.name]["charge"], + mscales_coul, coulLambda) + + if useDispersionCorrection: + ljDispEnergy = ljDispEnergyFn(box, params[self.name]['epsilon'], + params[self.name]['sigma'], + params[self.name]['epsfix'], + params[self.name]['sigfix'], vdwLambda) + return ljE + coulE + ljDispEnergy + else: + return ljE + coulE + + self._jaxPotential = potential_fn + + def getJaxPotential(self): + return self._jaxPotential + + +jaxGenerators["NonbondedForce"] = NonbondedJaxGenerator \ No newline at end of file diff --git a/dmff/classical/intra.py b/dmff/classical/intra.py index d68ba973f..e4566feac 100644 --- a/dmff/classical/intra.py +++ b/dmff/classical/intra.py @@ -38,8 +38,8 @@ def __init__(self, p1idx, p2idx, prmidx): def generate_get_energy(self): def get_energy(positions, box, pairs, k, length): - p1 = positions[self.p1idx] - p2 = positions[self.p2idx] + p1 = positions[self.p1idx,:] + p2 = positions[self.p2idx,:] kprm = k[self.prmidx] b0prm = length[self.prmidx] dist = distance(p1, p2) @@ -72,9 +72,9 @@ def __init__(self, p1idx, p2idx, p3idx, prmidx): def generate_get_energy(self): def get_energy(positions, box, pairs, k, theta0): - p1 = positions[self.p1idx] - p2 = positions[self.p2idx] - p3 = positions[self.p3idx] + p1 = positions[self.p1idx,:] + p2 = positions[self.p2idx,:] + p3 = positions[self.p3idx,:] kprm = k[self.prmidx] theta0prm = theta0[self.prmidx] ang = angle(p1, p2, p3) @@ -109,10 +109,10 @@ def __init__(self, p1idx, p2idx, p3idx, p4idx, prmidx, order): def generate_get_energy(self): def get_energy(positions, box, pairs, k, psi): - p1 = positions[self.p1idx] - p2 = positions[self.p2idx] - p3 = positions[self.p3idx] - p4 = positions[self.p4idx] + p1 = positions[self.p1idx,:] + p2 = positions[self.p2idx,:] + p3 = positions[self.p3idx,:] + p4 = positions[self.p4idx,:] kp = k[self.prmidx] psip = psi[self.prmidx] dih = dihedral(p1, p2, p3, p4) diff --git a/dmff/fftree.py b/dmff/fftree.py new file mode 100644 index 000000000..5054876ef --- /dev/null +++ b/dmff/fftree.py @@ -0,0 +1,316 @@ +import xml.etree.ElementTree as ET +import xml.dom.minidom +from dmff.utils import convertStr2Float, DMFFException +from typing import List +from itertools import permutations + + +class SelectError(BaseException): + pass + + +class Node: + def __init__(self, tag, **attrs): + + self.tag = tag + #TODO: self.parent = parent + self.attrs = attrs + self.children = [] + + def add_child(self, child: 'Node'): + + self.children.append(child) + + def add_children(self, children: List['Node']): + self.children.extend(children) + + def get_children(self, key): + return [c for c in self.children if c.tag == key] + + def get_child(self, key): + for child in self.children: + if child.tag == key: + return child + + def __getitem__(self, key): + + return self.attrs[key] + + def __repr__(self): + return f'<{self.tag}: {self.attrs}, with {len(self.children)} subnodes>' + + def __iter__(self): + return iter(self.children) + + def __contains__(self, key): + if self.get_child(key): + return True + else: + return False + + +class ForcefieldTree(Node): + def __init__(self, tag, **attrs): + + super().__init__(tag, **attrs) + + def get_node(self, parser): + steps = parser.split("/") + val = self + for nstep, step in enumerate(steps): + name, index = step, -1 + if "[" in step: + name, index = step.split("[") + index = int(index[:-1]) + val = [c for c in val.children if c.tag == name] + if index >= 0: + val = val[index] + elif nstep < len(steps) - 1: + val = val[0] + return val + + def get_attrib(self, parser, attrname): + sel = self.get_node(parser) + attrs = [convertStr2Float(n.attrs[attrname]) for n in sel] + return attrs + + def set_node(self, parser, values): + nodes = self.get_node(parser) + for nit in range(len(values)): + for key in values[nit]: + nodes[nit].attrs[key] = f"{values[nit][key]}" + + def set_attrib(self, parser, attrname, values): + valdicts = [{attrname: i} for i in values] + self.set_node(parser, valdicts) + + +class XMLParser: + def __init__(self, ffTree: ForcefieldTree): + + self.ff = ffTree + + def parse_node(self, root): + + node = ForcefieldTree(tag=root.tag, **root.attrib) + children = list(map(self.parse_node, root)) + if children: + node.add_children(children) + return node + + def parse(self, *xmls): + for xml in xmls: + root = ET.parse(xml).getroot() + for leaf in root: + n = self.parse_node(leaf) + ifExist = False + for nchild, child in enumerate(self.ff.children): + if child.tag == n.tag: + ifExist = True + break + if ifExist: + self.ff.children[nchild].add_children(n.children) + else: + self.ff.add_child(n) + + def write_node(self, parent, node): + parent = ET.SubElement(parent, node.tag, node.attrs) + for sibiling in node: + tmp = ET.SubElement(parent, sibiling.tag, sibiling.attrs) + for child in sibiling: + self.write_node(tmp, child) + + @staticmethod + def pretty_print(element): + initstr = ET.tostring(element, "unicode") + pretxml = xml.dom.minidom.parseString(initstr) + pretstr = pretxml.toprettyxml() + return pretstr + + def write(self, path): + + root = ET.Element('Forcefield') + + for child in self.ff: + if child.tag == 'Residues': + Residues = ET.SubElement(root, 'Residues') + for residue in child: + self.write_node(Residues, residue) + else: + self.write_node(root, child) + outstr = self.pretty_print(root) + with open(path, "w") as f: + f.write(outstr) + + +class TypeMatcher: + def __init__(self, fftree: ForcefieldTree, parser): + """ + Freeze type matching list. + """ + atypes = fftree.get_attrib("AtomTypes/Type", "name") + aclasses = fftree.get_attrib("AtomTypes/Type", "class") + self.class2type = {} + for nline in range(len(atypes)): + if aclasses[nline] not in self.class2type: + self.class2type[aclasses[nline]] = [] + self.class2type[aclasses[nline]].append(atypes[nline]) + self.class2type[""] = atypes + funcs = fftree.get_node(parser) + self.functions = [] + for node in funcs: + tmp = [] + for key in node.attrs: + if len(key) > 4 and "type" == key[:4]: + nit = int(key[4:]) + if len(node.attrs[key]) == 0: + tmp.append((nit, atypes)) + else: + tmp.append((nit, [node.attrs[key]])) + elif key == "type": + tmp.append((1, [node.attrs[key]])) + elif len(key) > 5 and "class" == key[:5]: + nit = int(key[5:]) + tmp.append((nit, self.class2type[node.attrs[key]])) + elif key == "class": + tmp.append((1, self.class2type[node.attrs[key]])) + tmp = sorted(tmp, key=lambda x: x[0]) + self.functions.append([i[1] for i in tmp]) + + def matchGeneral(self, types): + matches = [] + for nterm, term in enumerate(self.functions): + ifMatch, ifForward = self._match(types, term) + if ifMatch: + matches.append((ifMatch, ifForward, nterm)) + if len(matches) == 0: + return False, False, -1 + return matches[-1] + + def _match(self, types, term): + if len(types) != len(term): + raise DMFFException( + "The length of matching types is not equivalent to the forcefield term." + ) + # Forward + ifMatchForward = True + for ntypes in range(len(types)): + if len(types[ntypes]) == 0: + continue + if types[ntypes] not in term[ntypes]: + ifMatchForward = False + break + ifMatchReverse = True + for ntypes in range(len(types)): + if len(types[len(types) - ntypes - 1]) == 0: + continue + if types[len(types) - ntypes - 1] not in term[ntypes]: + ifMatchReverse = False + break + return ifMatchForward or ifMatchReverse, ifMatchForward + + def matchImproper(self, torsion, data, ordering="amber"): + type1, type2, type3, type4 = [data.atomType[data.atoms[torsion[i]]] for i in range(4)] + match = None + for nterm, term in enumerate(self.functions): + types1 = term[0] + types2 = term[1] + types3 = term[2] + types4 = term[3] + hasWildcard = (len(self.class2type[""]) + in (len(types1), len(types2), len(types3), + len(types4))) + if type1 in types1: + for (t2, t3, t4) in permutations(((type2, 1), (type3, 2), (type4, 3))): + if t2[0] in types2 and t3[0] in types3 and t4[0] in types4: + if ordering == 'default': + # Workaround to be more consistent with AMBER. It uses wildcards to define most of its + # impropers, which leaves the ordering ambiguous. It then follows some bizarre rules + # to pick the order. + a1 = torsion[t2[1]] + a2 = torsion[t3[1]] + e1 = data.atoms[a1].element + e2 = data.atoms[a2].element + if e1 == e2 and a1 > a2: + (a1, a2) = (a2, a1) + elif e1.symbol != "C" and (e2.symbol == "C" or e1.mass < e2.mass): + (a1, a2) = (a2, a1) + match = (a1, a2, torsion[0], torsion[t4[1]], nterm) + break + elif ordering == 'charmm': + if hasWildcard: + # Workaround to be more consistent with AMBER. It uses wildcards to define most of its + # impropers, which leaves the ordering ambiguous. It then follows some bizarre rules + # to pick the order. + a1 = torsion[t2[1]] + a2 = torsion[t3[1]] + e1 = data.atoms[a1].element + e2 = data.atoms[a2].element + if e1 == e2 and a1 > a2: + (a1, a2) = (a2, a1) + elif e1.symbol != "C" and (e2.symbol == "C" or e1.mass < e2.mass): + (a1, a2) = (a2, a1) + match = (a1, a2, torsion[0], torsion[t4[1]], nterm) + else: + # There are no wildcards, so the order is unambiguous. + match = (torsion[0], torsion[t2[1]], torsion[t3[1]], torsion[t4[1]], nterm) + break + elif ordering == 'amber': + # topology atom indexes + a2 = torsion[t2[1]] + a3 = torsion[t3[1]] + a4 = torsion[t4[1]] + # residue indexes + r2 = data.atoms[a2].residue.index + r3 = data.atoms[a3].residue.index + r4 = data.atoms[a4].residue.index + # template atom indexes + ta2 = data.atomTemplateIndexes[data.atoms[a2]] + ta3 = data.atomTemplateIndexes[data.atoms[a3]] + ta4 = data.atomTemplateIndexes[data.atoms[a4]] + # elements + e2 = data.atoms[a2].element + e3 = data.atoms[a3].element + e4 = data.atoms[a4].element + if not hasWildcard: + if t2[0] == t4[0] and (r2 > r4 or (r2 == r4 and ta2 > ta4)): + (a2, a4) = (a4, a2) + r2 = data.atoms[a2].residue.index + r4 = data.atoms[a4].residue.index + ta2 = data.atomTemplateIndexes[data.atoms[a2]] + ta4 = data.atomTemplateIndexes[data.atoms[a4]] + if t3[0] == t4[0] and (r3 > r4 or (r3 == r4 and ta3 > ta4)): + (a3, a4) = (a4, a3) + r3 = data.atoms[a3].residue.index + r4 = data.atoms[a4].residue.index + ta3 = data.atomTemplateIndexes[data.atoms[a3]] + ta4 = data.atomTemplateIndexes[data.atoms[a4]] + if t2[0] == t3[0] and (r2 > r3 or (r2 == r3 and ta2 > ta3)): + (a2, a3) = (a3, a2) + else: + if e2 == e4 and (r2 > r4 or (r2 == r4 and ta2 > ta4)): + (a2, a4) = (a4, a2) + r2 = data.atoms[a2].residue.index + r4 = data.atoms[a4].residue.index + ta2 = data.atomTemplateIndexes[data.atoms[a2]] + ta4 = data.atomTemplateIndexes[data.atoms[a4]] + if e3 == e4 and (r3 > r4 or (r3 == r4 and ta3 > ta4)): + (a3, a4) = (a4, a3) + r3 = data.atoms[a3].residue.index + r4 = data.atoms[a4].residue.index + ta3 = data.atomTemplateIndexes[data.atoms[a3]] + ta4 = data.atomTemplateIndexes[data.atoms[a4]] + if r2 > r3 or (r2 == r3 and ta2 > ta3): + (a2, a3) = (a3, a2) + match = (a2, a3, torsion[0], a4, nterm) + break + elif ordering == 'smirnoff': + # topology atom indexes + a1 = torsion[0] + a2 = torsion[t2[1]] + a3 = torsion[t3[1]] + a4 = torsion[t4[1]] + # enforce exact match + match = (a1, a2, a3, a4, nterm) + break + return match \ No newline at end of file diff --git a/dmff/utils.py b/dmff/utils.py index be00d9c64..bbeff8164 100644 --- a/dmff/utils.py +++ b/dmff/utils.py @@ -6,12 +6,14 @@ class DMFFException(BaseException): pass + def jit_condition(*args, **kwargs): def jit_deco(func): if DO_JIT: return jit(func, *args, **kwargs) else: return func + return jit_deco @@ -19,8 +21,9 @@ def jit_deco(func): @vmap def regularize_pairs(p): dp = p[1] - p[0] - dp = jnp.piecewise(dp, (dp<=0, dp>0), (lambda x: jnp.array(1), lambda x: jnp.array(0))) - dp_vec = jnp.array([dp, 2*dp]) + dp = jnp.piecewise(dp, (dp <= 0, dp > 0), + (lambda x: jnp.array(1), lambda x: jnp.array(0))) + dp_vec = jnp.array([dp, 2 * dp]) p = p - dp_vec return p @@ -28,22 +31,31 @@ def regularize_pairs(p): @jit_condition() @vmap def pair_buffer_scales(p): - return jnp.piecewise( - p[0] - p[1], - (p[0] - p[1] < 0, p[0] - p[1] >= 0), - (lambda x: jnp.array(1), lambda x: jnp.array(0)) - ) + return jnp.piecewise(p[0] - p[1], (p[0] - p[1] < 0, p[0] - p[1] >= 0), + (lambda x: jnp.array(1), lambda x: jnp.array(0))) def isinstance_jnp(*args): - def _check(arg): if not isinstance(arg, jnp.ndarray): - raise TypeError( - 'all arguments must be jnp.array, \ + raise TypeError('all arguments must be jnp.array, \ otherwise they won\'t be able to take derivatives \ - on these variables from outside of potential_fn anyway' - ) - + on these variables from outside of potential_fn anyway') + for arg in args: tree_util.tree_map(lambda arg: _check(arg), args[0]) + +def convertStr2Float(string: str): + """ + Convert string to float. If failed, return the string itself. + """ + try: + return float(string) + except ValueError as e: + return string + +def findItemInList(item, targetList): + for ntgt, tgt in enumerate(targetList): + if item == tgt: + return ntgt + return -1 \ No newline at end of file From 713f31e5e2ac870ef0b7f95f064d69353034ad6b Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Sat, 25 Jun 2022 13:11:32 +0800 Subject: [PATCH 02/90] fix(tests): change API to be consistent with dmff --- tests/data/gaff-2.11-impr.xml | 6489 +++++++++++++++++++++++ tests/data/gaff-2.11-prop.xml | 7434 ++++++++++++++++++++++++++ tests/data/methane_water_coul.xml | 8 +- tests/data/methane_water_vdw.xml | 8 +- tests/data/newapi_test1.xml | 7613 +++++++++++++++++++++++++++ tests/data/newapi_test2.xml | 7613 +++++++++++++++++++++++++++ tests/test_classical/test_bonded.py | 14 +- tests/test_classical/test_coul.py | 24 +- tests/test_classical/test_fep.py | 4 +- tests/test_classical/test_gaff2.py | 10 +- 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+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/test_classical/test_bonded.py b/tests/test_classical/test_bonded.py index 87e9a96f4..8d10daa79 100644 --- a/tests/test_classical/test_bonded.py +++ b/tests/test_classical/test_bonded.py @@ -28,11 +28,11 @@ def test_harmonic_bond_force(self, pdb, prm, value): pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) pairs = np.array([[]], dtype=int) - bondE = h._potentials[0] - energy = bondE(pos, box, pairs, h.getGenerators()[0].params) + bondE = h.getPotentialFunc(names=["HarmonicBondForce"]) + energy = bondE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) - energy = jax.jit(bondE)(pos, box, pairs, h.getGenerators()[0].params) + energy = jax.jit(bondE)(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) @pytest.mark.parametrize( @@ -57,9 +57,9 @@ def test_periodic_torsion_force(self, pdb, prm, value): pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) pairs = np.array([[]], dtype=int) - bondE = h._potentials[0] - energy = bondE(pos, box, pairs, h.getGenerators()[0].params) + bondE = h.getPotentialFunc() + energy = bondE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) - - energy = jax.jit(bondE)(pos, box, pairs, h.getGenerators()[0].params) + + energy = jax.jit(bondE)(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) \ No newline at end of file diff --git a/tests/test_classical/test_coul.py b/tests/test_classical/test_coul.py index 16da41ac3..49f698cdc 100644 --- a/tests/test_classical/test_coul.py +++ b/tests/test_classical/test_coul.py @@ -24,11 +24,11 @@ def test_coul_force(self, pdb, prm, value): box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) pairs = np.array([[0, 1], [0, 2], [0, 3], [1, 2], [1, 3], [2, 3]], dtype=int) - coulE = h._potentials[0] - energy = coulE(pos, box, pairs, h.getGenerators()[0].params) + coulE = h.getPotentialFunc(names="NonbondedForce") + energy = coulE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) - energy = jax.jit(coulE)(pos, box, pairs, h.getGenerators()[0].params) + energy = jax.jit(coulE)(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) @pytest.mark.parametrize( @@ -48,11 +48,11 @@ def test_coul_large_force(self, pdb, prm, value): for jj in range(ii + 1, 10): pairs.append((ii, jj)) pairs = np.array(pairs, dtype=int) - coulE = h._potentials[0] - energy = coulE(pos, box, pairs, h.getGenerators()[0].params) + coulE = h.getPotentialFunc() + energy = coulE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) - energy = jax.jit(coulE)(pos, box, pairs, h.getGenerators()[0].params) + energy = jax.jit(coulE)(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) @pytest.mark.parametrize( @@ -72,11 +72,11 @@ def test_coul_res_large_force(self, pdb, prm, value): for jj in range(ii + 1, 10): pairs.append((ii, jj)) pairs = np.array(pairs, dtype=int) - coulE = h._potentials[0] - energy = coulE(pos, box, pairs, h.getGenerators()[0].params) + coulE = h.getPotentialFunc() + energy = coulE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) - energy = jax.jit(coulE)(pos, box, pairs, h.getGenerators()[0].params) + energy = jax.jit(coulE)(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) @pytest.mark.parametrize( @@ -92,6 +92,8 @@ def test_coul_res_large_force(self, pdb, prm, value): def test_coul_pme(self, pdb, prm, value): rcut = 0.5 # nanometers pdb = app.PDBFile(pdb) + for a in pdb.topology.atoms(): + print(a) h = Hamiltonian(prm) potentials = h.createPotential( pdb.topology, @@ -114,11 +116,11 @@ def test_coul_pme(self, pdb, prm, value): nbList = NeighborList(box, rc=rcut) nbList.allocate(positions) pairs = nbList.pairs - func = potentials[-1] + func = h.getPotentialFunc(names=["NonbondedForce"]) ene = func( positions, box, pairs, - h.getGenerators()[-1].params + h.paramtree ) assert np.allclose(ene, value, atol=1e-2) diff --git a/tests/test_classical/test_fep.py b/tests/test_classical/test_fep.py index 8b4baffcd..c3e30ff97 100644 --- a/tests/test_classical/test_fep.py +++ b/tests/test_classical/test_fep.py @@ -56,7 +56,7 @@ def test_coul(self, pdb, prm, lambdas, energies, dvdls): positions, box, pairs, - h.getGenerators()[-1].params, + h.paramtree, 0.0, lambdas[i] ) @@ -111,7 +111,7 @@ def test_vdw(self, pdb, prm, lambdas, energies, dvdls): positions, box, pairs, - h.getGenerators()[-1].params, + h.paramtree, lambdas[i], 0.0 ) diff --git a/tests/test_classical/test_gaff2.py b/tests/test_classical/test_gaff2.py index 8916f5488..814b92f5f 100644 --- a/tests/test_classical/test_gaff2.py +++ b/tests/test_classical/test_gaff2.py @@ -28,11 +28,11 @@ def test_gaff2_lj_force(self, pdb, prm, value): for jj in range(ii + 1, pos.shape[0]): pairs.append((ii, jj)) pairs = jnp.array(pairs, dtype=int) - ljE = h._potentials[0] - energy = ljE(pos, box, pairs, h.getGenerators()[0].params) + ljE = h.getPotentialFunc() + energy = ljE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) - energy = jax.jit(ljE)(pos, box, pairs, h.getGenerators()[0].params) + energy = jax.jit(ljE)(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) @pytest.mark.parametrize( @@ -66,10 +66,10 @@ def test_gaff2_force(self, pdb, prm, values): pairs.append((ii, jj)) pairs = np.array(pairs, dtype=int) for ne, energy in enumerate(h._potentials): - E = energy(pos, box, pairs, h.getGenerators()[ne].params) + E = energy(pos, box, pairs, h.paramtree) npt.assert_almost_equal(E, values[ne], decimal=3) - E = jax.jit(energy)(pos, box, pairs, h.getGenerators()[ne].params) + E = jax.jit(energy)(pos, box, pairs, h.paramtree) npt.assert_almost_equal(E, values[ne], decimal=3) @pytest.mark.parametrize( diff --git a/tests/test_classical/test_lj.py b/tests/test_classical/test_lj.py index b540ab248..bab8a338f 100644 --- a/tests/test_classical/test_lj.py +++ b/tests/test_classical/test_lj.py @@ -27,10 +27,10 @@ def test_lj_force(self, pdb, prm, value): nblist.allocate(pos) pairs = nblist.pairs ljE = h._potentials[0] - energy = ljE(pos, box, pairs, h.getGenerators()[0].params) + energy = ljE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) - energy = jax.jit(ljE)(pos, box, pairs, h.getGenerators()[0].params) + energy = jax.jit(ljE)(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) @@ -52,10 +52,10 @@ def test_lj_large_force(self, pdb, prm, value): pairs.append((ii, jj)) pairs = np.array(pairs, dtype=int) ljE = h._potentials[0] - energy = ljE(pos, box, pairs, h.getGenerators()[0].params) + energy = ljE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) - energy = jax.jit(ljE)(pos, box, pairs, h.getGenerators()[0].params) + energy = jax.jit(ljE)(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) def test_lj_params_check(self): @@ -76,5 +76,5 @@ def test_lj_params_check(self): with pytest.raises(TypeError): energy = ljE(pos, box, pairs, h.getGenerators()[0].params) - energy = jax.jit(ljE)(pos, box, pairs, h.getGenerators()[0].params) # jit will optimized away type check - force = jax.grad(jax.jit(ljE))(pos, box, pairs, h.getGenerators()[0].params) \ No newline at end of file + energy = jax.jit(ljE)(pos, box, pairs, h.paramtree) # jit will optimized away type check + force = jax.grad(jax.jit(ljE))(pos, box, pairs, h.paramtree) \ No newline at end of file From c46d14197254907272f45f4080437f743bd5e310 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Sat, 25 Jun 2022 16:41:47 +0800 Subject: [PATCH 03/90] feat(dmff): Add class Potential to keep OpenMM and DMFF potentials --- dmff/api.py | 464 +++++----------------------- tests/calcOmm.py | 19 ++ tests/test_classical/test_bonded.py | 8 +- tests/test_classical/test_coul.py | 22 +- tests/test_classical/test_fep.py | 8 +- tests/test_classical/test_gaff2.py | 15 +- tests/test_classical/test_lj.py | 12 +- 7 files changed, 122 insertions(+), 426 deletions(-) create mode 100644 tests/calcOmm.py diff --git a/dmff/api.py b/dmff/api.py index 6531322f1..3833198c0 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -1029,363 +1029,35 @@ def getJaxPotential(self): # app.forcefield.parsers["ADMPPmeForce"] = ADMPPmeGenerator.parseElement -class NonbondJaxGenerator: - - SCALETOL = 1e-3 - - def __init__(self, hamiltionian, coulomb14scale, lj14scale): - - self.ff = hamiltionian - self.coulomb14scale = coulomb14scale - self.lj14scale = lj14scale - # self.params = app.ForceField._AtomTypeParameters(hamiltionian, 'NonbondedForce', 'Atom', ('charge', 'sigma', 'epsilon')) - self.params = { - "sigma": [], - "epsilon": [], - "epsfix": [], - "sigfix": [], - "charge": [], - "coulomb14scale": [coulomb14scale], - "lj14scale": [lj14scale], - } - self.types = [] - self.useAttributeFromResidue = [] - self.name = "Nonbond" - - def registerAtom(self, atom): - # use types in nb cards or resname+atomname in residue cards - types = self.ff._findAtomTypes(atom, 1)[0] - if None not in types: - self.types.append(types) - - for key in ["sigma", "epsilon", "charge"]: - if key not in self.useAttributeFromResidue: - self.params[key].append(float(atom[key])) - - @staticmethod - def parseElement(element, ff): - """parse section in XML file - - example: - - - - - - - """ - existing = [ - f for f in ff._forces if isinstance(f, NonbondJaxGenerator) - ] - - if len(existing) == 0: - generator = NonbondJaxGenerator( - ff, - float(element.attrib["coulomb14scale"]), - float(element.attrib["lj14scale"]), - # useDispersionCorrection - ) - ff.registerGenerator(generator) - else: - generator = existing[0] - - if (abs(generator.coulomb14scale - - float(element.attrib['coulomb14scale'])) > - NonbondJaxGenerator.SCALETOL - or abs(generator.lj14scale - - float(element.attrib['lj14scale'])) > - NonbondJaxGenerator.SCALETOL): - raise ValueError( - 'Found multiple NonbondedForce tags with different 1-4 scales' - ) - excludedParams = [ - node.attrib["name"] - for node in element.findall("UseAttributeFromResidue") - ] - for eprm in excludedParams: - if eprm not in generator.useAttributeFromResidue: - generator.useAttributeFromResidue.append(eprm) - for atom in element.findall("Atom"): - generator.registerAtom(atom.attrib) - - generator.n_atoms = len(element.findall("Atom")) - - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, - args): - methodMap = { - app.NoCutoff: "NoCutoff", - app.CutoffPeriodic: "CutoffPeriodic", - app.CutoffNonPeriodic: "CutoffNonPeriodic", - app.PME: "PME", - } - if nonbondedMethod not in methodMap: - raise ValueError("Illegal nonbonded method for NonbondedForce") - isNoCut = False - if nonbondedMethod is app.NoCutoff: - isNoCut = True - - # Jax prms! - for k in self.params.keys(): - self.params[k] = jnp.array(self.params[k]) - - mscales_coul = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0, - 1.0]) # mscale for PME - mscales_coul = mscales_coul.at[2].set(self.params["coulomb14scale"][0]) - mscales_lj = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0, 1.0]) # mscale for LJ - mscales_lj = mscales_lj.at[2].set(self.params["lj14scale"][0]) - - # Coulomb: only support PME for now - # set PBC - if nonbondedMethod not in [app.NoCutoff, app.CutoffNonPeriodic]: - ifPBC = True - else: - ifPBC = False - - # load LJ from types - map_lj = [] - for atom in data.atoms: - types = data.atomType[atom] - ifFound = False - for ntp, tp in enumerate(self.types): - if types in tp: - map_lj.append(ntp) - ifFound = True - break - if not ifFound: - raise mm.OpenMMException( - "AtomType of %s mismatched in NonbondedForce" % - (str(atom))) - map_lj = jnp.array(map_lj, dtype=int) - - self.ifChargeFromResidue = False - if "charge" in self.useAttributeFromResidue: - # load charge from residue cards - self.ifChargeFromResidue = True - chargeinfo = {} - for atom in data.atoms: - resname, aname = atom.residue.name, atom.name - prm = data.atomParameters[atom] - chargeinfo[resname + "+" + aname] = prm["charge"] - ckeys = [k for k in chargeinfo.keys()] - self.params["charge"] = [chargeinfo[k] for k in chargeinfo.keys()] - chargeidx = {} - for n, i in enumerate(ckeys): - chargeidx[i] = n - map_charge = [] - for na in range(len(data.atoms)): - key = data.atoms[na].residue.name + "+" + data.atoms[na].name - if key in chargeidx: - map_charge.append(chargeidx[key]) - map_charge = np.array(map_charge, dtype=int) - self.params["charge"] = jnp.array(self.params["charge"]) - else: - map_charge = map_lj - - # TODO: implement NBFIX - map_nbfix = [] - map_nbfix = np.array(map_nbfix, dtype=int).reshape((-1, 2)) - - colv_map = build_covalent_map(data, 6) - - if unit.is_quantity(nonbondedCutoff): - r_cut = nonbondedCutoff.value_in_unit(unit.nanometer) - else: - r_cut = nonbondedCutoff - if "switchDistance" in args and args["switchDistance"] is not None: - r_switch = args["switchDistance"] - r_switch = (r_switch if not unit.is_quantity(r_switch) else - r_switch.value_in_unit(unit.nanometer)) - ifSwitch = True - else: - r_switch = r_cut - ifSwitch = False - - # PME Settings - if nonbondedMethod is app.PME: - a, b, c = system.getDefaultPeriodicBoxVectors() - box = jnp.array([a._value, b._value, c._value]) - self.ethresh = args.get("ethresh", 1e-6) - self.coeff_method = args.get("PmeCoeffMethod", "openmm") - self.fourier_spacing = args.get("PmeSpacing", 0.1) - kappa, K1, K2, K3 = setup_ewald_parameters(r_cut, self.ethresh, - box, - self.fourier_spacing, - self.coeff_method) - - map_lj = jnp.array(map_lj) - map_nbfix = jnp.array(map_nbfix) - map_charge = jnp.array(map_charge) - - # Free Energy Settings # - isFreeEnergy = args.get("isFreeEnergy", False) - if isFreeEnergy: - vdwLambda = args.get("vdwLambda", 0.0) - coulLambda = args.get("coulLambda", 0.0) - ifStateA = args.get("ifStateA", True) - - # soft-cores - vdwSoftCore = args.get("vdwSoftCore", False) - coulSoftCore = args.get("coulSoftCore", False) - scAlpha = args.get("scAlpha", 0.0) - scSigma = args.get("scSigma", 0.0) - - # couple - coupleIndex = args.get("coupleIndex", []) - if len(coupleIndex) > 0: - coupleMask = [False for _ in range(len(data.atoms))] - for atomIndex in coupleIndex: - coupleMask[atomIndex] = True - coupleMask = jnp.array(coupleMask, dtype=bool) - else: - coupleMask = None - - if not isFreeEnergy: - ljforce = LennardJonesForce(r_switch, - r_cut, - map_lj, - map_nbfix, - colv_map, - isSwitch=ifSwitch, - isPBC=ifPBC, - isNoCut=isNoCut) - else: - ljforce = LennardJonesFreeEnergyForce(r_switch, - r_cut, - map_lj, - map_nbfix, - colv_map, - isSwitch=ifSwitch, - isPBC=ifPBC, - isNoCut=isNoCut, - feLambda=vdwLambda, - coupleMask=coupleMask, - useSoftCore=vdwSoftCore, - ifStateA=ifStateA, - sc_alpha=scAlpha, - sc_sigma=scSigma) - - ljenergy = ljforce.generate_get_energy() - - # dispersion correction - useDispersionCorrection = args.get("useDispersionCorrection", False) - if useDispersionCorrection: - numTypes = len(self.types) - countVec = np.zeros(numTypes, dtype=int) - countMat = np.zeros((numTypes, numTypes), dtype=int) - types, count = np.unique(map_lj, return_counts=True) - - for typ, cnt in zip(types, count): - countVec[typ] += cnt - for i in range(numTypes): - for j in range(i, numTypes): - if i != j: - countMat[i, j] = countVec[i] * countVec[j] - else: - countMat[i, i] = countVec[i] * (countVec[i] - 1) // 2 - assert np.sum(countMat) == len(map_lj) * (len(map_lj) - 1) // 2 - - colv_pairs = np.argwhere( - np.logical_and(colv_map > 0, colv_map <= 3)) - for pair in colv_pairs: - if pair[0] <= pair[1]: - tmp = (map_lj[pair[0]], map_lj[pair[1]]) - t1, t2 = min(tmp), max(tmp) - countMat[t1, t2] -= 1 - - if not isFreeEnergy: - ljDispCorrForce = LennardJonesLongRangeForce( - r_cut, map_lj, map_nbfix, countMat) - else: - ljDispCorrForce = LennardJonesLongRangeFreeEnergyForce( - r_cut, map_lj, map_nbfix, countMat, vdwLambda, ifStateA, - coupleMask) - ljDispEnergyFn = ljDispCorrForce.generate_get_energy() - - if not isFreeEnergy: - if nonbondedMethod is not app.PME: - # do not use PME - if nonbondedMethod in [ - app.CutoffPeriodic, app.CutoffNonPeriodic - ]: - # use Reaction Field - coulforce = CoulReactionFieldForce(r_cut, - map_charge, - colv_map, - isPBC=ifPBC) - if nonbondedMethod is app.NoCutoff: - # use NoCutoff - coulforce = CoulNoCutoffForce(map_charge, colv_map) - else: - coulforce = CoulombPMEForce(r_cut, map_charge, colv_map, kappa, - (K1, K2, K3)) - else: - assert nonbondedMethod is app.PME, "Only PME is supported in free energy calculations" - coulforce = CoulombPMEFreeEnergyForce(r_cut, - map_charge, - colv_map, - kappa, (K1, K2, K3), - coulLambda, - ifStateA=ifStateA, - coupleMask=coupleMask, - useSoftCore=coulSoftCore, - sc_alpha=scAlpha, - sc_sigma=scSigma) - - coulenergy = coulforce.generate_get_energy() - - if not isFreeEnergy: - - def potential_fn(positions, box, pairs, params): - - # check whether args passed into potential_fn are jnp.array and differentiable - # note this check will be optimized away by jit - # it is jit-compatiable - isinstance_jnp(positions, box, params) - - ljE = ljenergy(positions, box, pairs, params["epsilon"], - params["sigma"], params["epsfix"], - params["sigfix"], mscales_lj) - coulE = coulenergy(positions, box, pairs, params["charge"], - mscales_coul) - - if useDispersionCorrection: - ljDispEnergy = ljDispEnergyFn(box, params['epsilon'], - params['sigma'], - params['epsfix'], - params['sigfix']) - - return ljE + coulE + ljDispEnergy - else: - return ljE + coulE +class Potential: + def __init__(self): + self.dmff_potentials = {} + self.omm_system = None - self._jaxPotential = potential_fn - else: - # Free Energy - @jit_condition() - def potential_fn(positions, box, pairs, params, vdwLambda, - coulLambda): - ljE = ljenergy(positions, box, pairs, params["epsilon"], - params["sigma"], params["epsfix"], - params["sigfix"], mscales_lj, vdwLambda) - coulE = coulenergy(positions, box, pairs, params["charge"], - mscales_coul, coulLambda) + def addDmffPotential(self, name, potential): + self.dmff_potentials[name] = potential - if useDispersionCorrection: - ljDispEnergy = ljDispEnergyFn(box, params['epsilon'], - params['sigma'], - params['epsfix'], - params['sigfix'], vdwLambda) - return ljE + coulE + ljDispEnergy - else: - return ljE + coulE + def addOmmSystem(self, system): + self.omm_system = system - self._jaxPotential = potential_fn + def buildOmmContext(self, integrator=mm.VerletIntegrator(0.1)): + if self.omm_system is None: + raise DMFFException( + "OpenMM system is not initialized in this object.") + self.omm_context = mm.Context(self.omm_system, integrator) - def getJaxPotential(self): - return self._jaxPotential + def getPotentialFunc(self, names=[]): + if len(self.dmff_potentials) == 0: + raise DMFFException("No DMFF function in this potential object.") + def totalPE(positions, box, pairs, params): + totale = sum([ + self.dmff_potentials[k](positions, box, pairs, params) + for k in self.dmff_potentials.keys() if (len(names) == 0 or k in names) + ]) + return totale -# app.forcefield.parsers["NonbondedForce"] = NonbondJaxGenerator.parseElement + return totalPE class Hamiltonian(app.forcefield.ForceField): @@ -1428,47 +1100,42 @@ def createPotential(self, topology, nonbondedMethod=app.NoCutoff, nonbondedCutoff=1.0 * unit.nanometer, + jaxForces=[], **args): + # load_constraints_from_system_if_needed + # create potentials + system = self.createSystem( topology, nonbondedMethod=nonbondedMethod, nonbondedCutoff=nonbondedCutoff, **args, ) - self.ommsys = system - # load_constraints_from_system_if_needed - # create potentials - + removeIdx = [] + jaxGens = [i.name for i in self._jaxGenerators] + for nf, force in enumerate(system.getForces()): + if (len(jaxForces) > 0 and force.getName() in jaxForces) or (force.getName() in jaxGens): + removeIdx.append(nf) + for nf in removeIdx[::-1]: + system.removeForce(nf) + + potObj = Potential() + potObj.addOmmSystem(system) for generator in self._jaxGenerators: + if len(jaxForces) > 0 and generator.name not in jaxForces: + continue try: potentialImpl = generator.getJaxPotential() - self._potentials.append(potentialImpl) + potObj.addDmffPotential(generator.name, potentialImpl) except Exception as e: print(e) pass - return [p for p in self._potentials] + + return potObj def render(self, filename): self.xmlparser.write(filename) - def getPotentialFunc(self, names=[]): - if len(self._potentials) == 0: - raise DMFFException("Hamiltonian need to be initialized.") - efuncs = {} - for gen in self._jaxGenerators: - if len(names) > 0 and gen.name not in names: - continue - efuncs[gen.name] = gen._jaxPotential - - def totalPE(positions, box, pairs, params): - totale = sum([ - efuncs[k](positions, box, pairs, params) - for k in efuncs.keys() - ]) - return totale - - return totalPE - def getParameters(self): return self.paramtree @@ -1737,7 +1404,7 @@ def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): "PeriodicTorsionForce/Improper") try: ordering = self.fftree.get_attrib("PeriodicTorsionForce", - "ordering")[0] + "ordering")[0] except KeyError as e: ordering = "default" map_impr_atom1 = {i: [] for i in range(1, self.max_pred_impr + 1)} @@ -1866,8 +1533,7 @@ def extract(self): atomval = resnode.get_attrib("Atom", prm) resvals[prm].extend(atomval) for prm in self.from_residue: - self.paramtree[self.name][prm] = jnp.array( - resvals[prm]) + self.paramtree[self.name][prm] = jnp.array(resvals[prm]) # Build coulomb14scale coulomb14scale = self.fftree.get_attrib("NonbondedForce", "coulomb14scale") @@ -1902,7 +1568,8 @@ def overwrite(self): key=lambda x: x[1]) resnode.set_attrib("Atom", prm, [t[2] for t in tmp]) - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, + args): methodMap = { app.NoCutoff: "NoCutoff", app.CutoffPeriodic: "CutoffPeriodic", @@ -1917,9 +1584,11 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): mscales_coul = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0, 1.0]) # mscale for PME - mscales_coul = mscales_coul.at[2].set(self.paramtree[self.name]["coulomb14scale"][0]) + mscales_coul = mscales_coul.at[2].set( + self.paramtree[self.name]["coulomb14scale"][0]) mscales_lj = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0, 1.0]) # mscale for LJ - mscales_lj = mscales_lj.at[2].set(self.paramtree[self.name]["lj14scale"][0]) + mscales_lj = mscales_lj.at[2].set( + self.paramtree[self.name]["lj14scale"][0]) # Coulomb: only support PME for now # set PBC @@ -2109,14 +1778,17 @@ def potential_fn(positions, box, pairs, params): # it is jit-compatiable isinstance_jnp(positions, box, params) - ljE = ljenergy(positions, box, pairs, params[self.name]["epsilon"], - params[self.name]["sigma"], params[self.name]["epsfix"], + ljE = ljenergy(positions, box, pairs, + params[self.name]["epsilon"], + params[self.name]["sigma"], + params[self.name]["epsfix"], params[self.name]["sigfix"], mscales_lj) - coulE = coulenergy(positions, box, pairs, params[self.name]["charge"], - mscales_coul) + coulE = coulenergy(positions, box, pairs, + params[self.name]["charge"], mscales_coul) if useDispersionCorrection: - ljDispEnergy = ljDispEnergyFn(box, params[self.name]['epsilon'], + ljDispEnergy = ljDispEnergyFn(box, + params[self.name]['epsilon'], params[self.name]['sigma'], params[self.name]['epsfix'], params[self.name]['sigfix']) @@ -2131,17 +1803,23 @@ def potential_fn(positions, box, pairs, params): @jit_condition() def potential_fn(positions, box, pairs, params, vdwLambda, coulLambda): - ljE = ljenergy(positions, box, pairs, params[self.name]["epsilon"], - params[self.name]["sigma"], params[self.name]["epsfix"], - params[self.name]["sigfix"], mscales_lj, vdwLambda) - coulE = coulenergy(positions, box, pairs, params[self.name]["charge"], - mscales_coul, coulLambda) + ljE = ljenergy(positions, box, pairs, + params[self.name]["epsilon"], + params[self.name]["sigma"], + params[self.name]["epsfix"], + params[self.name]["sigfix"], mscales_lj, + vdwLambda) + coulE = coulenergy(positions, box, pairs, + params[self.name]["charge"], mscales_coul, + coulLambda) if useDispersionCorrection: - ljDispEnergy = ljDispEnergyFn(box, params[self.name]['epsilon'], + ljDispEnergy = ljDispEnergyFn(box, + params[self.name]['epsilon'], params[self.name]['sigma'], params[self.name]['epsfix'], - params[self.name]['sigfix'], vdwLambda) + params[self.name]['sigfix'], + vdwLambda) return ljE + coulE + ljDispEnergy else: return ljE + coulE diff --git a/tests/calcOmm.py b/tests/calcOmm.py new file mode 100644 index 000000000..5f1f4d647 --- /dev/null +++ b/tests/calcOmm.py @@ -0,0 +1,19 @@ +import numpy as np +import openmm as mm +import openmm.app as app +import openmm.unit as unit + +pdb = app.PDBFile("tests/data/methane_water.pdb") +ff = app.ForceField("tests/data/methane_water_coul.xml") +system = ff.createSystem( + pdb.topology, + nonbondedMethod=app.PME, + constraints=app.HBonds, + removeCMMotion=False, + nonbondedCutoff=0.5 * unit.nanometers, + useDispersionCorrection=False + ) +ctx = mm.Context(system, mm.VerletIntegrator(0.1)) +ctx.setPositions(pdb.positions) +state = ctx.getState(getEnergy=True) +print(state.getPotentialEnergy()) \ No newline at end of file diff --git a/tests/test_classical/test_bonded.py b/tests/test_classical/test_bonded.py index 8d10daa79..917d87853 100644 --- a/tests/test_classical/test_bonded.py +++ b/tests/test_classical/test_bonded.py @@ -19,7 +19,7 @@ class TestBonded: def test_harmonic_bond_force(self, pdb, prm, value): pdb = app.PDBFile(pdb) h = Hamiltonian(prm) - system = h.createPotential( + potential = h.createPotential( pdb.topology, nonbondedMethod=app.NoCutoff, constraints=None, @@ -28,7 +28,7 @@ def test_harmonic_bond_force(self, pdb, prm, value): pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) pairs = np.array([[]], dtype=int) - bondE = h.getPotentialFunc(names=["HarmonicBondForce"]) + bondE = potential.getPotentialFunc(names=["HarmonicBondForce"]) energy = bondE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) @@ -48,7 +48,7 @@ def test_harmonic_bond_force(self, pdb, prm, value): def test_periodic_torsion_force(self, pdb, prm, value): pdb = app.PDBFile(pdb) h = Hamiltonian(prm) - system = h.createPotential( + potential = h.createPotential( pdb.topology, nonbondedMethod=app.NoCutoff, constraints=None, @@ -57,7 +57,7 @@ def test_periodic_torsion_force(self, pdb, prm, value): pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) pairs = np.array([[]], dtype=int) - bondE = h.getPotentialFunc() + bondE = potential.getPotentialFunc() energy = bondE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) diff --git a/tests/test_classical/test_coul.py b/tests/test_classical/test_coul.py index 49f698cdc..7740d52ce 100644 --- a/tests/test_classical/test_coul.py +++ b/tests/test_classical/test_coul.py @@ -16,7 +16,7 @@ class TestCoulomb: def test_coul_force(self, pdb, prm, value): pdb = app.PDBFile(pdb) h = Hamiltonian(prm) - system = h.createPotential(pdb.topology, + potential = h.createPotential(pdb.topology, nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False) @@ -24,7 +24,7 @@ def test_coul_force(self, pdb, prm, value): box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) pairs = np.array([[0, 1], [0, 2], [0, 3], [1, 2], [1, 3], [2, 3]], dtype=int) - coulE = h.getPotentialFunc(names="NonbondedForce") + coulE = potential.getPotentialFunc(names="NonbondedForce") energy = coulE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) @@ -37,7 +37,7 @@ def test_coul_force(self, pdb, prm, value): def test_coul_large_force(self, pdb, prm, value): pdb = app.PDBFile(pdb) h = Hamiltonian(prm) - system = h.createPotential(pdb.topology, + potential = h.createPotential(pdb.topology, nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False) @@ -48,7 +48,7 @@ def test_coul_large_force(self, pdb, prm, value): for jj in range(ii + 1, 10): pairs.append((ii, jj)) pairs = np.array(pairs, dtype=int) - coulE = h.getPotentialFunc() + coulE = potential.getPotentialFunc() energy = coulE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) @@ -61,7 +61,7 @@ def test_coul_large_force(self, pdb, prm, value): def test_coul_res_large_force(self, pdb, prm, value): pdb = app.PDBFile(pdb) h = Hamiltonian(prm) - system = h.createPotential(pdb.topology, + potential = h.createPotential(pdb.topology, nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False) @@ -72,7 +72,7 @@ def test_coul_res_large_force(self, pdb, prm, value): for jj in range(ii + 1, 10): pairs.append((ii, jj)) pairs = np.array(pairs, dtype=int) - coulE = h.getPotentialFunc() + coulE = potential.getPotentialFunc() energy = coulE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) @@ -92,14 +92,13 @@ def test_coul_res_large_force(self, pdb, prm, value): def test_coul_pme(self, pdb, prm, value): rcut = 0.5 # nanometers pdb = app.PDBFile(pdb) - for a in pdb.topology.atoms(): - print(a) h = Hamiltonian(prm) - potentials = h.createPotential( + potential = h.createPotential( pdb.topology, nonbondedMethod=app.PME, constraints=app.HBonds, removeCMMotion=False, + rigidWater=False, nonbondedCutoff=rcut * unit.nanometers, useDispersionCorrection=False, PmeCoeffMethod="gromacs", @@ -116,11 +115,12 @@ def test_coul_pme(self, pdb, prm, value): nbList = NeighborList(box, rc=rcut) nbList.allocate(positions) pairs = nbList.pairs - func = h.getPotentialFunc(names=["NonbondedForce"]) + func = potential.getPotentialFunc(names=["NonbondedForce"]) + #func = potential.dmff_potentials["NonbondedForce"] ene = func( positions, box, pairs, h.paramtree ) - assert np.allclose(ene, value, atol=1e-2) + assert np.allclose(ene, value, atol=1e-2) \ No newline at end of file diff --git a/tests/test_classical/test_fep.py b/tests/test_classical/test_fep.py index c3e30ff97..bb2a3c77d 100644 --- a/tests/test_classical/test_fep.py +++ b/tests/test_classical/test_fep.py @@ -25,7 +25,7 @@ def test_coul(self, pdb, prm, lambdas, energies, dvdls): rcut = 0.5 # nanometers pdb = app.PDBFile(pdb) h = Hamiltonian(prm) - potentials = h.createPotential( + potential = h.createPotential( pdb.topology, nonbondedMethod=app.PME, constraints=app.HBonds, @@ -50,7 +50,7 @@ def test_coul(self, pdb, prm, lambdas, energies, dvdls): nbList = NeighborList(box, rc=rcut) nbList.allocate(positions) pairs = nbList.pairs - func = jax.value_and_grad(potentials[-1], argnums=-1) + func = jax.value_and_grad(potential.dmff_potentials["NonbondedForce"], argnums=-1) for i in range(len(lambdas)): ene, dvdl = func( positions, @@ -80,7 +80,7 @@ def test_vdw(self, pdb, prm, lambdas, energies, dvdls): rcut = 0.5 # nanometers pdb = app.PDBFile(pdb) h = Hamiltonian(prm) - potentials = h.createPotential( + potential = h.createPotential( pdb.topology, nonbondedMethod=app.PME, constraints=app.HBonds, @@ -105,7 +105,7 @@ def test_vdw(self, pdb, prm, lambdas, energies, dvdls): nbList = NeighborList(box, rc=rcut) nbList.allocate(positions) pairs = nbList.pairs - func = jax.value_and_grad(potentials[-1], argnums=-2) + func = jax.value_and_grad(potential.dmff_potentials["NonbondedForce"], argnums=-2) for i in range(len(lambdas)): ene, dvdl = func( positions, diff --git a/tests/test_classical/test_gaff2.py b/tests/test_classical/test_gaff2.py index 814b92f5f..1e47dac11 100644 --- a/tests/test_classical/test_gaff2.py +++ b/tests/test_classical/test_gaff2.py @@ -17,7 +17,7 @@ def test_gaff2_lj_force(self, pdb, prm, value): app.Topology.loadBondDefinitions("tests/data/lig-top.xml") pdb = app.PDBFile(pdb) h = Hamiltonian(prm) - system = h.createPotential(pdb.topology, + potential = h.createPotential(pdb.topology, nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False) @@ -28,7 +28,7 @@ def test_gaff2_lj_force(self, pdb, prm, value): for jj in range(ii + 1, pos.shape[0]): pairs.append((ii, jj)) pairs = jnp.array(pairs, dtype=int) - ljE = h.getPotentialFunc() + ljE = potential.getPotentialFunc() energy = ljE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) @@ -52,7 +52,7 @@ def test_gaff2_force(self, pdb, prm, values): app.Topology.loadBondDefinitions("tests/data/lig-top.xml") pdb = app.PDBFile(pdb) h = Hamiltonian(*prm) - system = h.createPotential( + potential = h.createPotential( pdb.topology, nonbondedMethod=app.NoCutoff, constraints=None, @@ -65,7 +65,7 @@ def test_gaff2_force(self, pdb, prm, values): for jj in range(ii + 1, pos.shape[0]): pairs.append((ii, jj)) pairs = np.array(pairs, dtype=int) - for ne, energy in enumerate(h._potentials): + for ne, energy in enumerate(potential.dmff_potentials.values()): E = energy(pos, box, pairs, h.paramtree) npt.assert_almost_equal(E, values[ne], decimal=3) @@ -89,7 +89,7 @@ def test_gaff2_total(self, pdb, prm, values): app.Topology.loadBondDefinitions("tests/data/lig-top.xml") pdb = app.PDBFile(pdb) h = Hamiltonian(*prm) - system = h.createPotential( + potential = h.createPotential( pdb.topology, nonbondedMethod=app.NoCutoff, constraints=None, @@ -102,8 +102,7 @@ def test_gaff2_total(self, pdb, prm, values): for jj in range(ii + 1, pos.shape[0]): pairs.append((ii, jj)) pairs = np.array(pairs, dtype=int) - efunc = h.getPotentialFunc() - params = h.getParameters() + efunc = potential.getPotentialFunc() Eref = sum(values) - Ecalc = efunc(pos, box, pairs, params) + Ecalc = efunc(pos, box, pairs, h.paramtree) npt.assert_almost_equal(Ecalc, Eref, decimal=3) \ No newline at end of file diff --git a/tests/test_classical/test_lj.py b/tests/test_classical/test_lj.py index bab8a338f..7bb8ba7eb 100644 --- a/tests/test_classical/test_lj.py +++ b/tests/test_classical/test_lj.py @@ -17,7 +17,7 @@ class TestVdW: def test_lj_force(self, pdb, prm, value): pdb = app.PDBFile(pdb) h = Hamiltonian(prm) - system = h.createPotential(pdb.topology, + potential = h.createPotential(pdb.topology, nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False) @@ -26,7 +26,7 @@ def test_lj_force(self, pdb, prm, value): nblist = NeighborList(box, 4.0) nblist.allocate(pos) pairs = nblist.pairs - ljE = h._potentials[0] + ljE = potential.getPotentialFunc() energy = ljE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) @@ -40,7 +40,7 @@ def test_lj_force(self, pdb, prm, value): def test_lj_large_force(self, pdb, prm, value): pdb = app.PDBFile(pdb) h = Hamiltonian(prm) - system = h.createPotential(pdb.topology, + potential = h.createPotential(pdb.topology, nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False) @@ -51,7 +51,7 @@ def test_lj_large_force(self, pdb, prm, value): for jj in range(ii + 1, 10): pairs.append((ii, jj)) pairs = np.array(pairs, dtype=int) - ljE = h._potentials[0] + ljE = potential.getPotentialFunc() energy = ljE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) @@ -61,7 +61,7 @@ def test_lj_large_force(self, pdb, prm, value): def test_lj_params_check(self): pdb = app.PDBFile("tests/data/lj3.pdb") h = Hamiltonian("tests/data/lj3.xml") - system = h.createPotential(pdb.topology, + potential = h.createPotential(pdb.topology, nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False) @@ -72,7 +72,7 @@ def test_lj_params_check(self): for jj in range(ii + 1, 10): pairs.append((ii, jj)) pairs = np.array(pairs, dtype=int) - ljE = h._potentials[0] + ljE = potential.getPotentialFunc() with pytest.raises(TypeError): energy = ljE(pos, box, pairs, h.getGenerators()[0].params) From 084c19d8f68ab2b8e77d87e4af3b890d368eda74 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Mon, 27 Jun 2022 16:44:17 +0800 Subject: [PATCH 04/90] fix(api): auto-update parameter before writing new xml file. --- dmff/api.py | 1 + 1 file changed, 1 insertion(+) diff --git a/dmff/api.py b/dmff/api.py index 3833198c0..0c97909f4 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -1134,6 +1134,7 @@ def createPotential(self, return potObj def render(self, filename): + self.overwriteParameterTree() self.xmlparser.write(filename) def getParameters(self): From 8b2b031aa7bfa83c06ad1b6176262fb93c6ddf00 Mon Sep 17 00:00:00 2001 From: Roy-Kid Date: Thu, 30 Jun 2022 22:26:09 +0800 Subject: [PATCH 05/90] refactor: admp api.py using old xmlholder api --- dmff/api.py | 381 +++++++++++++++++++++++++- tests/data/methane_water_modified.xml | 59 ++++ tests/test_admp/test_compute.py | 22 +- 3 files changed, 458 insertions(+), 4 deletions(-) create mode 100644 tests/data/methane_water_modified.xml diff --git a/dmff/api.py b/dmff/api.py index 3833198c0..fc3a89dd5 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -1025,9 +1025,388 @@ def potential_fn(positions, box, pairs, params): def getJaxPotential(self): return self._jaxPotential +class ADMPPmeGenerator: -# app.forcefield.parsers["ADMPPmeForce"] = ADMPPmeGenerator.parseElement + def __init__(self, ff): + + self.name = 'ADMPPmeForce' + self.ff = ff + self.fftree = ff.fftree + self.paramtree = ff.paramtree + + def extract(self): + + self.lmax = self.fftree.get_attrib(f'{self.name}', 'lmax')[0] # return [lmax] + + mScales = [self.fftree.get_attrib(f'{self.name}', f'mScale1{i}') for i in range(2, 7)] + pScales = [self.fftree.get_attrib(f'{self.name}', f'mScale1{i}') for i in range(2, 7)] + dScales = [self.fftree.get_attrib(f'{self.name}', f'mScale1{i}') for i in range(2, 7)] + + # make sure the last digit is 1.0 + mScales.append(1.0) + pScales.append(1.0) + dScales.append(1.0) + + self.paramtree[self.name] = {} + self.paramtree[self.name]['mScales'] = mScales + self.paramtree[self.name]['pScales'] = pScales + self.paramtree[self.name]['dScales'] = dScales + + # check if polarize + polarize = self.fftree.get_node(f'{self.name}/Polarize') + if polarize: + self.lpol = True + else: + self.lpol = False + + atomTypes = self.fftree.get_attrib(f'{self.name}/Atom', 'type') + self.atomTypes = np.array(atomTypes, dtype=int).astype(str) + # kx = self.fftree.get_attrib(f'{self.name}/Atom', 'kx') + # ky = self.fftree.get_attrib(f'{self.name}/Atom', 'ky') + # kz = self.fftree.get_attrib(f'{self.name}/Atom', 'kz') + c0 = self.fftree.get_attrib(f'{self.name}/Atom', 'c0') + dX = self.fftree.get_attrib(f'{self.name}/Atom', 'dX') + dY = self.fftree.get_attrib(f'{self.name}/Atom', 'dY') + dZ = self.fftree.get_attrib(f'{self.name}/Atom', 'dZ') + qXX = self.fftree.get_attrib(f'{self.name}/Atom', 'qXX') + qYY = self.fftree.get_attrib(f'{self.name}/Atom', 'qYY') + qZZ = self.fftree.get_attrib(f'{self.name}/Atom', 'qZZ') + qXY = self.fftree.get_attrib(f'{self.name}/Atom', 'qXY') + qYZ = self.fftree.get_attrib(f'{self.name}/Atom', 'qYZ') + + # assume that polarize tag match the per atom type + polarizabilityXX = self.fftree.get_attrib(f'{self.name}/Polarize', 'polarizabilityXX') + polarizabilityYY = self.fftree.get_attrib(f'{self.name}/Polarize', 'polarizabilityYY') + polarizabilityZZ = self.fftree.get_attrib(f'{self.name}/Polarize', 'polarizabilityZZ') + thole = self.fftree.get_attrib(f'{self.name}/Polarize', 'thole') + + n_atoms = len(atomTypes) + assert n_atoms == len(polarizabilityXX), "Number of polarizabilityXX does not match number of atoms!" + + # map atom multipole moments + if self.lmax == 0: + n_mtps = 1 + elif self.lmax == 1: + n_mtps = 4 + elif self.lmax == 2: + n_mtps = 10 + Q = np.zeros((n_atoms, n_mtps)) + + # TDDO: unit conversion + Q[:, 0] = c0 + if self.lmax >= 1: + Q[:, 1] = dX + Q[:, 2] = dY + Q[:, 3] = dZ + Q[:, 1:4] *= 10 + if self.lmax >= 2: + Q[:, 4] = qXX + Q[:, 5] = qYY + Q[:, 6] = qZZ + Q[:, 7] = qXY + Q[:, 8] = qYZ + Q[:, 4:9] *= 300 + + # add all differentiable params to self.params + Q_local = convert_cart2harm(Q, self.lmax) + self.paramtree[self.name]["Q_local"] = Q_local + + if self.lpol: + pol = jnp.vstack(( + polarizabilityXX, + polarizabilityYY, + polarizabilityZZ, + )).T + pol = 1000 * jnp.mean(pol, axis=1) + tholes = jnp.array(thole) + self.paramtree[self.name]["pol"] = pol + self.paramtree[self.name]["tholes"] = tholes + else: + pol = None + tholes = None + + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, + args): + + methodMap = { + app.CutoffPeriodic: "CutoffPeriodic", + app.NoCutoff: "NoCutoff", + app.PME: "PME", + } + if nonbondedMethod not in methodMap: + raise ValueError("Illegal nonbonded method for ADMPPmeForce") + if nonbondedMethod is app.CutoffPeriodic: + self.lpme = False + else: + self.lpme = True + + n_atoms = len(data.atoms) + map_atomtype = np.zeros(n_atoms, dtype=int) + + for i in range(n_atoms): + atype = data.atomType[data.atoms[i]] # convert str to int to match atomTypes + map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] + self.map_atomtype = map_atomtype + + # here box is only used to setup ewald parameters, no need to be differentiable + a, b, c = system.getDefaultPeriodicBoxVectors() + box = jnp.array([a._value, b._value, c._value]) * 10 + + # get the admp calculator + rc = nonbondedCutoff.value_in_unit(unit.angstrom) + + # build covalent map + covalent_map = build_covalent_map(data, 6) + + # build intra-molecule axis + # the following code is the direct transplant of forcefield.py in openmm 7.4.0 + + if self.lmax > 0: + + # setting up axis_indices and axis_type + ZThenX = 0 + Bisector = 1 + ZBisect = 2 + ThreeFold = 3 + ZOnly = 4 # typo fix + NoAxisType = 5 + LastAxisTypeIndex = 6 + + self.axis_types = [] + self.axis_indices = [] + for i_atom in range(n_atoms): + atom = data.atoms[i_atom] + t = data.atomType[atom] + # if t is in type list? + if t in self.atomTypes: + itypes = np.where(self.atomTypes == t)[0] + hit = 0 + # try to assign multipole parameters via only 1-2 connected atoms + for itype in itypes: + if hit != 0: + break + kz = int(self.kStrings["kz"][itype]) + kx = int(self.kStrings["kx"][itype]) + ky = int(self.kStrings["ky"][itype]) + neighbors = np.where(covalent_map[i_atom] == 1)[0] + zaxis = -1 + xaxis = -1 + yaxis = -1 + for z_index in neighbors: + if hit != 0: + break + z_type = int(data.atomType[data.atoms[z_index]]) + if z_type == abs( + kz + ): # find the z atom, start searching for x + for x_index in neighbors: + if x_index == z_index or hit != 0: + continue + x_type = int( + data.atomType[data.atoms[x_index]]) + if x_type == abs( + kx + ): # find the x atom, start searching for y + if ky == 0: + zaxis = z_index + xaxis = x_index + # cannot ditinguish x and z? use the smaller index for z, and the larger index for x + if x_type == z_type and xaxis < zaxis: + swap = z_axis + z_axis = x_axis + x_axis = swap + # otherwise, try to see if we can find an even smaller index for x? + else: + for x_index in neighbors: + x_type1 = int( + data.atomType[ + data. + atoms[x_index]]) + if (x_type1 == abs(kx) and + x_index != z_index + and + x_index < xaxis): + xaxis = x_index + hit = 1 # hit, finish matching + matched_itype = itype + else: + for y_index in neighbors: + if (y_index == z_index + or y_index == x_index + or hit != 0): + continue + y_type = int(data.atomType[ + data.atoms[y_index]]) + if y_type == abs(ky): + zaxis = z_index + xaxis = x_index + yaxis = y_index + hit = 2 + matched_itype = itype + # assign multipole parameters via 1-2 and 1-3 connected atoms + for itype in itypes: + if hit != 0: + break + kz = int(self.kStrings["kz"][itype]) + kx = int(self.kStrings["kx"][itype]) + ky = int(self.kStrings["ky"][itype]) + neighbors_1st = np.where(covalent_map[i_atom] == 1)[0] + neighbors_2nd = np.where(covalent_map[i_atom] == 2)[0] + zaxis = -1 + xaxis = -1 + yaxis = -1 + for z_index in neighbors_1st: + if hit != 0: + break + z_type = int(data.atomType[data.atoms[z_index]]) + if z_type == abs(kz): + for x_index in neighbors_2nd: + if x_index == z_index or hit != 0: + continue + x_type = int( + data.atomType[data.atoms[x_index]]) + # we ask x to be in 2'nd neighbor, and x is z's neighbor + if (x_type == abs(kx) + and covalent_map[z_index, + x_index] == 1): + if ky == 0: + zaxis = z_index + xaxis = x_index + # select smallest x index + for x_index in neighbors_2nd: + x_type1 = int(data.atomType[ + data.atoms[x_index]]) + if (x_type1 == abs(kx) + and x_index != z_index + and + covalent_map[x_index, + z_index] + == 1 + and x_index < xaxis): + xaxis = x_index + hit = 3 + matched_itype = itype + else: + for y_index in neighbors_2nd: + if (y_index == z_index + or y_index == x_index + or hit != 0): + continue + y_type = int(data.atomType[ + data.atoms[y_index]]) + if (y_type == abs(ky) and + covalent_map[y_index, + z_index] + == 1): + zaxis = z_index + xaxis = x_index + yaxis = y_index + hit = 4 + matched_itype = itype + # assign multipole parameters via only a z-defining atom + for itype in itypes: + if hit != 0: + break + kz = int(self.kStrings["kz"][itype]) + kx = int(self.kStrings["kx"][itype]) + zaxis = -1 + xaxis = -1 + yaxis = -1 + neighbors = np.where(covalent_map[i_atom] == 1)[0] + for z_index in neighbors: + if hit != 0: + break + z_type = int(data.atomType[data.atoms[z_index]]) + if kx == 0 and z_type == abs(kz): + zaxis = z_index + hit = 5 + matched_itype = itype + # assign multipole parameters via no connected atoms + for itype in itypes: + if hit != 0: + break + kz = int(self.kStrings["kz"][itype]) + zaxis = -1 + xaxis = -1 + yaxis = -1 + if kz == 0: + hit = 6 + matched_itype = itype + # add particle if there was a hit + if hit != 0: + map_atomtype[i_atom] = matched_itype + self.axis_indices.append([zaxis, xaxis, yaxis]) + kz = int(self.kStrings["kz"][matched_itype]) + kx = int(self.kStrings["kx"][matched_itype]) + ky = int(self.kStrings["ky"][matched_itype]) + axisType = ZThenX + if kz == 0: + axisType = NoAxisType + if kz != 0 and kx == 0: + axisType = ZOnly + if kz < 0 or kx < 0: + axisType = Bisector + if kx < 0 and ky < 0: + axisType = ZBisect + if kz < 0 and kx < 0 and ky < 0: + axisType = ThreeFold + self.axis_types.append(axisType) + + else: + sys.exit("Atom %d not matched in forcefield!" % i_atom) + + else: + sys.exit("Atom %d not matched in forcefield!" % i_atom) + self.axis_indices = np.array(self.axis_indices) + self.axis_types = np.array(self.axis_types) + else: + self.axis_types = None + self.axis_indices = None + + if "ethresh" in args: + self.ethresh = args["ethresh"] + if "step_pol" in args: + self.step_pol = args["step_pol"] + + pme_force = ADMPPmeForce(box, self.axis_types, self.axis_indices, + covalent_map, rc, self.ethresh, self.lmax, + self.lpol, self.lpme, self.step_pol) + self.pme_force = pme_force + + def potential_fn(positions, box, pairs, params): + + mScales = params["mScales"] + Q_local = params["Q_local"][map_atomtype] + if self.lpol: + pScales = params["pScales"] + dScales = params["dScales"] + pol = params["pol"][map_atomtype] + tholes = params["tholes"][map_atomtype] + + return pme_force.get_energy( + positions, + box, + pairs, + Q_local, + pol, + tholes, + mScales, + pScales, + dScales, + pme_force.U_ind, + ) + else: + return pme_force.get_energy(positions, box, pairs, Q_local, + mScales) + + self._jaxPotential = potential_fn + + def getJaxPotential(self): + return self._jaxPotential + +# app.forcefield.parsers["ADMPPmeForce"] = ADMPPmeGenerator.parseElement +jaxGenerators["ADMPPmeForce"] = ADMPPmeGenerator class Potential: def __init__(self): diff --git a/tests/data/methane_water_modified.xml b/tests/data/methane_water_modified.xml new file mode 100644 index 000000000..95a84f28e --- /dev/null +++ b/tests/data/methane_water_modified.xml @@ -0,0 +1,59 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/tests/test_admp/test_compute.py b/tests/test_admp/test_compute.py index e6ea1f3bb..444cf8d5e 100644 --- a/tests/test_admp/test_compute.py +++ b/tests/test_admp/test_compute.py @@ -12,7 +12,7 @@ class TestADMPAPI: """ Test ADMP related generators """ - @pytest.fixture(scope='class', name='generators') + @pytest.fixture(scope='class', name='potentials') def test_init(self): """load generators from XML file @@ -25,9 +25,25 @@ def test_init(self): rc = 4.0 H = Hamiltonian('tests/data/admp.xml') pdb = app.PDBFile('tests/data/water_dimer.pdb') - H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, ethresh=5e-4, step_pol=5) + potential = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, ethresh=5e-4, step_pol=5) - yield H.getGenerators() + yield potential + + def test_ADMPPmeForce(self, potentials): + + rc = 4.0 + pdb = app.PDBFile('tests/data/water_dimer.pdb') + positions = np.array(pdb.positions._value) * 10 + a, b, c = pdb.topology.getPeriodicBoxVectors() + box = np.array([a._value, b._value, c._value]) * 10 + # neighbor list + nblist = NeighborList(box, rc) + nblist.allocate(positions) + pairs = nblist.pairs + + pot = potentials.getPotentialFunc(names=['ADMPPmeForce']) + energy = pot(positions, box, pairs, potentials.params) + def test_ADMPPmeForce_jit(self, generators): From da250099b5e904d3d4e6e93c2af3bb69151f54ea Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Fri, 1 Jul 2022 07:24:07 +0800 Subject: [PATCH 06/90] fix(fftree): make the name of API easier to be understand --- dmff/api.py | 42 ++++++++++++++++++++---------------------- dmff/fftree.py | 25 ++++++++++++++++--------- 2 files changed, 36 insertions(+), 31 deletions(-) diff --git a/dmff/api.py b/dmff/api.py index 0c97909f4..dc72e49ca 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -1149,8 +1149,8 @@ def __init__(self, ff): self.paramtree = ff.paramtree def extract(self): - lengths = self.fftree.get_attrib(f"{self.name}/Bond", "length") - ks = self.fftree.get_attrib(f"{self.name}/Bond", "k") + lengths = self.fftree.get_attribs(f"{self.name}/Bond", "length") + ks = self.fftree.get_attribs(f"{self.name}/Bond", "k") self.paramtree[self.name] = {} self.paramtree[self.name]["length"] = jnp.array(lengths) self.paramtree[self.name]["k"] = jnp.array(ks) @@ -1210,8 +1210,8 @@ def __init__(self, ff): self.paramtree = ff.paramtree def extract(self): - angles = self.fftree.get_attrib(f"{self.name}/Angle", "angle") - ks = self.fftree.get_attrib(f"{self.name}/Angle", "k") + angles = self.fftree.get_attribs(f"{self.name}/Angle", "angle") + ks = self.fftree.get_attribs(f"{self.name}/Angle", "k") self.paramtree[self.name] = {} self.paramtree[self.name]["angle"] = jnp.array(angles) self.paramtree[self.name]["k"] = jnp.array(ks) @@ -1286,8 +1286,8 @@ def __init__(self, ff): self.max_pred_impr = 0 def extract(self): - propers = self.fftree.get_node("PeriodicTorsionForce/Proper") - impropers = self.fftree.get_node("PeriodicTorsionForce/Improper") + propers = self.fftree.get_nodes("PeriodicTorsionForce/Proper") + impropers = self.fftree.get_nodes("PeriodicTorsionForce/Improper") self.paramtree[self.name] = {} # propers prop_phase = defaultdict(list) @@ -1340,8 +1340,8 @@ def extract(self): impr_k[f"{npred}"]) def overwrite(self): - propers = self.fftree.get_node("PeriodicTorsionForce/Proper") - impropers = self.fftree.get_node("PeriodicTorsionForce/Improper") + propers = self.fftree.get_nodes("PeriodicTorsionForce/Proper") + impropers = self.fftree.get_nodes("PeriodicTorsionForce/Improper") prop_data = [{} for _ in propers] impr_data = [{} for _ in impropers] # make propers @@ -1404,7 +1404,7 @@ def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): impr_matcher = TypeMatcher(self.fftree, "PeriodicTorsionForce/Improper") try: - ordering = self.fftree.get_attrib("PeriodicTorsionForce", + ordering = self.fftree.get_attribs("PeriodicTorsionForce", "ordering")[0] except KeyError as e: ordering = "default" @@ -1509,7 +1509,7 @@ def __init__(self, ff): self.idx2rai = {} def extract(self): - self.from_residue = self.fftree.get_attrib( + self.from_residue = self.fftree.get_attribs( "NonbondedForce/UseAttributeFromResidue", "name") self.from_force = [ i for i in ["charge", "sigma", "epsilon"] @@ -1517,31 +1517,29 @@ def extract(self): ] # Build per-atom array for from_force for prm in self.from_force: - vals = self.fftree.get_attrib("NonbondedForce/Atom", prm) + vals = self.fftree.get_attribs("NonbondedForce/Atom", prm) self.paramtree[self.name][prm] = jnp.array(vals) # Build per-atom array for from_residue - residues = self.fftree.get_node("Residues/Residue") + residues = self.fftree.get_nodes("Residues/Residue") resvals = {k: [] for k in self.from_residue} for resnode in residues: resname = resnode.attrs["name"] resvals[resname] = [] - atomname = resnode.get_attrib("Atom", "name") + atomname = resnode.get_attribs("Atom", "name") shift = len(self.ra2idx) for natom, aname in enumerate(atomname): self.ra2idx[(resname, aname)] = shift + natom self.idx2rai[shift + natom] = (resname, atomname, natom) for prm in self.from_residue: - atomval = resnode.get_attrib("Atom", prm) + atomval = resnode.get_attribs("Atom", prm) resvals[prm].extend(atomval) for prm in self.from_residue: self.paramtree[self.name][prm] = jnp.array(resvals[prm]) - # Build coulomb14scale - coulomb14scale = self.fftree.get_attrib("NonbondedForce", - "coulomb14scale") - self.paramtree[self.name]["coulomb14scale"] = jnp.array(coulomb14scale) - # Build lj14scale - lj14scale = self.fftree.get_attrib("NonbondedForce", "lj14scale") - self.paramtree[self.name]["lj14scale"] = jnp.array(lj14scale) + # Build coulomb14scale and lj14scale + coulomb14scale, lj14scale = self.fftree.get_attribs("NonbondedForce", + ["coulomb14scale", "lj14scale"])[0] + self.paramtree[self.name]["coulomb14scale"] = jnp.array([coulomb14scale]) + self.paramtree[self.name]["lj14scale"] = jnp.array([lj14scale]) def overwrite(self): # write coulomb14scale @@ -1555,7 +1553,7 @@ def overwrite(self): self.fftree.set_attrib("NonbondedForce/Atom", prm, self.paramtree[self.name][prm]) # write prm from residue - residues = self.fftree.get_node("Residues/Residue") + residues = self.fftree.get_nodes("Residues/Residue") for prm in self.from_residue: vals = self.paramtree[self.name][prm] data = [] diff --git a/dmff/fftree.py b/dmff/fftree.py index 5054876ef..a03094d89 100644 --- a/dmff/fftree.py +++ b/dmff/fftree.py @@ -54,7 +54,7 @@ def __init__(self, tag, **attrs): super().__init__(tag, **attrs) - def get_node(self, parser): + def get_nodes(self, parser): steps = parser.split("/") val = self for nstep, step in enumerate(steps): @@ -69,13 +69,20 @@ def get_node(self, parser): val = val[0] return val - def get_attrib(self, parser, attrname): - sel = self.get_node(parser) - attrs = [convertStr2Float(n.attrs[attrname]) for n in sel] - return attrs + def get_attribs(self, parser, attrname): + sel = self.get_nodes(parser) + if isinstance(attrname, list): + ret = [] + for item in sel: + vals = [convertStr2Float(item.attrs[an]) if an in item.attrs else None for an in attrname] + ret.append(vals) + return ret + else: + attrs = [convertStr2Float(n.attrs[attrname]) for n in sel] + return attrs def set_node(self, parser, values): - nodes = self.get_node(parser) + nodes = self.get_nodes(parser) for nit in range(len(values)): for key in values[nit]: nodes[nit].attrs[key] = f"{values[nit][key]}" @@ -148,15 +155,15 @@ def __init__(self, fftree: ForcefieldTree, parser): """ Freeze type matching list. """ - atypes = fftree.get_attrib("AtomTypes/Type", "name") - aclasses = fftree.get_attrib("AtomTypes/Type", "class") + atypes = fftree.get_attribs("AtomTypes/Type", "name") + aclasses = fftree.get_attribs("AtomTypes/Type", "class") self.class2type = {} for nline in range(len(atypes)): if aclasses[nline] not in self.class2type: self.class2type[aclasses[nline]] = [] self.class2type[aclasses[nline]].append(atypes[nline]) self.class2type[""] = atypes - funcs = fftree.get_node(parser) + funcs = fftree.get_nodes(parser) self.functions = [] for node in funcs: tmp = [] From c1be36183d60c5978efac8ce14690a6f4d9ecd35 Mon Sep 17 00:00:00 2001 From: Roy-Kid Date: Sat, 2 Jul 2022 18:02:41 +0800 Subject: [PATCH 07/90] update --- dmff/api.py | 40 ++++++++++++++++++++++++++++++--------- tests/data/admp.xml | 4 ++-- tests/test_api.py | 46 ++++++++++++++++++++++----------------------- 3 files changed, 56 insertions(+), 34 deletions(-) diff --git a/dmff/api.py b/dmff/api.py index 077c66449..174b1e737 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -1034,13 +1034,21 @@ def __init__(self, ff): self.fftree = ff.fftree self.paramtree = ff.paramtree + # default params + self._jaxPotential = None + self.types = [] + self.ethresh = 5e-4 + self.step_pol = None + self.lpol = False + self.ref_dip = "" + def extract(self): self.lmax = self.fftree.get_attrib(f'{self.name}', 'lmax')[0] # return [lmax] - mScales = [self.fftree.get_attrib(f'{self.name}', f'mScale1{i}') for i in range(2, 7)] - pScales = [self.fftree.get_attrib(f'{self.name}', f'mScale1{i}') for i in range(2, 7)] - dScales = [self.fftree.get_attrib(f'{self.name}', f'mScale1{i}') for i in range(2, 7)] + mScales = [self.fftree.get_attrib(f'{self.name}', f'mScale1{i}')[0] for i in range(2, 7)] + pScales = [self.fftree.get_attrib(f'{self.name}', f'mScale1{i}')[0] for i in range(2, 7)] + dScales = [self.fftree.get_attrib(f'{self.name}', f'mScale1{i}')[0] for i in range(2, 7)] # make sure the last digit is 1.0 mScales.append(1.0) @@ -1048,9 +1056,9 @@ def extract(self): dScales.append(1.0) self.paramtree[self.name] = {} - self.paramtree[self.name]['mScales'] = mScales - self.paramtree[self.name]['pScales'] = pScales - self.paramtree[self.name]['dScales'] = dScales + self.paramtree[self.name]['mScales'] = jnp.array(mScales) + self.paramtree[self.name]['pScales'] = jnp.array(pScales) + self.paramtree[self.name]['dScales'] = jnp.array(dScales) # check if polarize polarize = self.fftree.get_node(f'{self.name}/Polarize') @@ -1061,9 +1069,20 @@ def extract(self): atomTypes = self.fftree.get_attrib(f'{self.name}/Atom', 'type') self.atomTypes = np.array(atomTypes, dtype=int).astype(str) - # kx = self.fftree.get_attrib(f'{self.name}/Atom', 'kx') - # ky = self.fftree.get_attrib(f'{self.name}/Atom', 'ky') - # kz = self.fftree.get_attrib(f'{self.name}/Atom', 'kz') + kx = self.fftree.get_attrib(f'{self.name}/Atom', 'kx') + ky = self.fftree.get_attrib(f'{self.name}/Atom', 'ky') + kz = self.fftree.get_attrib(f'{self.name}/Atom', 'kz') + + kx = [ 0 if kx_ is None else int(kx_) for kx_ in kx ] + ky = [ 0 if ky_ is None else int(ky_) for ky_ in ky ] + kz = [ 0 if kz_ is None else int(kz_) for kz_ in kz ] + + # invoke by `self.kStrings["kz"][itype]` + self.kStrings = {} + self.kStrings['kx'] = kx + self.kStrings['ky'] = ky + self.kStrings['kz'] = kz + c0 = self.fftree.get_attrib(f'{self.name}/Atom', 'c0') dX = self.fftree.get_attrib(f'{self.name}/Atom', 'dX') dY = self.fftree.get_attrib(f'{self.name}/Atom', 'dY') @@ -1464,6 +1483,9 @@ def __init__(self, *xmlnames): for jaxGen in self._jaxGenerators: self._forces.append(jaxGen) + def getGenerators(self): + return self._jaxGenerators + def extractParameterTree(self): # load Force info for jaxgen in self._jaxGenerators: diff --git a/tests/data/admp.xml b/tests/data/admp.xml index 53e25cb14..94b78b628 100644 --- a/tests/data/admp.xml +++ b/tests/data/admp.xml @@ -21,12 +21,12 @@ - - Date: Sat, 2 Jul 2022 22:45:44 +0800 Subject: [PATCH 08/90] update: admp related api --- dmff/api.py | 322 +++++++++++++++++++++++++++++++++++++++++--- dmff/fftree.py | 2 +- tests/data/admp.xml | 4 +- tests/test_api.py | 32 ++--- 4 files changed, 319 insertions(+), 41 deletions(-) diff --git a/dmff/api.py b/dmff/api.py index 119653c8f..8469f53e9 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -200,6 +200,132 @@ def getJaxPotential(self): # register all parsers # app.forcefield.parsers["ADMPDispForce"] = ADMPDispGenerator.parseElement +class ADMPDispGenerator: + def __init__(self, ff): + + self.name = "ADMPDispForce" + self.ff = ff + self.fftree = ff.fftree + self.paramtree = ff.paramtree + + # default params + self._jaxPotential = None + self.types = [] + self.ethresh = 5e-4 + self.pmax = 10 + + def extract(self): + + mScales = [self.fftree.get_attribs(f'{self.name}', f'mScale1{i}')[0] for i in range(2, 7)] + mScales.append(1.0) + self.paramtree[self.name] = {} + self.paramtree[self.name]['mScales'] = jnp.array(mScales) + + ABQC = self.fftree.get_attribs(f'{self.name}/Atom', ['A', 'B', 'Q', 'C6', 'C8', 'C10']) + + ABQC = np.array(ABQC) + A = ABQC[:, 0] + B = ABQC[:, 1] + Q = ABQC[:, 2] + C6 = ABQC[:, 3] + C8 = ABQC[:, 4] + C10 = ABQC[:, 5] + + self.paramtree[self.name]['A'] = jnp.array(A) + self.paramtree[self.name]['B'] = jnp.array(B) + self.paramtree[self.name]['Q'] = jnp.array(Q) + self.paramtree[self.name]['C6'] = jnp.array(C6) + self.paramtree[self.name]['C8'] = jnp.array(C8) + self.paramtree[self.name]['C10'] = jnp.array(C10) + + atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', f'type') + self.atomTypes = np.array(atomTypes, dtype=int).astype(str) + + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, + args): + + methodMap = { + app.CutoffPeriodic: "CutoffPeriodic", + app.NoCutoff: "NoCutoff", + app.PME: "PME", + } + if nonbondedMethod not in methodMap: + raise ValueError("Illegal nonbonded method for ADMPDispForce") + if nonbondedMethod is app.CutoffPeriodic: + self.lpme = False + else: + self.lpme = True + + n_atoms = len(data.atoms) + # build index map + map_atomtype = np.zeros(n_atoms, dtype=int) + for i in range(n_atoms): + atype = data.atomType[data.atoms[i]] + map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] + self.map_atomtype = map_atomtype + # build covalent map + covalent_map = build_covalent_map(data, 6) + # here box is only used to setup ewald parameters, no need to be differentiable + a, b, c = system.getDefaultPeriodicBoxVectors() + box = jnp.array([a._value, b._value, c._value]) * 10 + # get the admp calculator + rc = nonbondedCutoff.value_in_unit(unit.angstrom) + + # get calculator + if "ethresh" in args: + self.ethresh = args["ethresh"] + + Force_DispPME = ADMPDispPmeForce(box, + covalent_map, + rc, + self.ethresh, + self.pmax, + lpme=self.lpme) + self.disp_pme_force = Force_DispPME + pot_fn_lr = Force_DispPME.get_energy + pot_fn_sr = generate_pairwise_interaction(TT_damping_qq_c6_kernel, + covalent_map, + static_args={}) + + def potential_fn(positions, box, pairs, params): + mScales = params["mScales"] + a_list = (params["A"][map_atomtype] / 2625.5 + ) # kj/mol to au, as expected by TT_damping kernel + b_list = params["B"][map_atomtype] * 0.0529177249 # nm^-1 to au + q_list = params["Q"][map_atomtype] + c6_list = jnp.sqrt(params["C6"][map_atomtype] * 1e6) + c8_list = jnp.sqrt(params["C8"][map_atomtype] * 1e8) + c10_list = jnp.sqrt(params["C10"][map_atomtype] * 1e10) + c_list = jnp.vstack((c6_list, c8_list, c10_list)) + + E_sr = pot_fn_sr(positions, box, pairs, mScales, a_list, b_list, + q_list, c_list[0]) + E_lr = pot_fn_lr(positions, box, pairs, c_list.T, mScales) + return E_sr - E_lr + + self._jaxPotential = potential_fn + # self._top_data = data + + def overwrite(self): + + self.fftree.set_attrib(f'{self.name}', 'mScale12', self.paramtree[self.name]['mScales'][0]) + self.fftree.set_attrib(f'{self.name}', 'mScale13', self.paramtree[self.name]['mScales'][1]) + self.fftree.set_attrib(f'{self.name}', 'mScale14', self.paramtree[self.name]['mScales'][2]) + self.fftree.set_attrib(f'{self.name}', 'mScale15', self.paramtree[self.name]['mScales'][3]) + self.fftree.set_attrib(f'{self.name}', 'mScale16', self.paramtree[self.name]['mScales'][4]) + + self.fftree.set_attrib(f'{self.name}/Atom', 'A', self.paramtree[self.name]['A']) + self.fftree.set_attrib(f'{self.name}/Atom', 'B', self.paramtree[self.name]['B']) + self.fftree.set_attrib(f'{self.name}/Atom', 'Q', self.paramtree[self.name]['Q']) + self.fftree.set_attrib(f'{self.name}/Atom', 'C6', self.paramtree[self.name]['C6']) + self.fftree.set_attrib(f'{self.name}/Atom', 'C8', self.paramtree[self.name]['C8']) + self.fftree.set_attrib(f'{self.name}/Atom', 'C10', self.paramtree[self.name]['C10']) + + + def getJaxPotential(self): + return self._jaxPotential + +jaxGenerators['ADMPDispForce'] = ADMPDispGenerator class ADMPDispPmeGenerator: r""" @@ -299,6 +425,114 @@ def getJaxPotential(self): # register all parsers # app.forcefield.parsers["ADMPDispPmeForce"] = ADMPDispPmeGenerator.parseElement +class ADMPDispPmeGenerator: + r""" + This one computes the undamped C6/C8/C10 interactions + u = \sum_{ij} c6/r^6 + c8/r^8 + c10/r^10 + """ + def __init__(self, ff): + self.ff = ff + self.fftree = ff.fftree + self.paramtree = ff.paramtree + + self.params = {"C6": [], "C8": [], "C10": []} + self._jaxPotential = None + self.atomTypes = None + self.ethresh = 5e-4 + self.pmax = 10 + self.name = "ADMPDispPmeForce" + + def extract(self): + + mScales = [self.fftree.get_attribs(f'{self.name}', f'mScale1{i}')[0] for i in range(2, 7)] + mScales.append(1.0) + + self.paramtree[self.name] = {} + self.paramtree[self.name]['mScales'] = jnp.array(mScales) + + C6 = self.fftree.get_attribs(f'{self.name}/Atom', f'C6') + C8 = self.fftree.get_attribs(f'{self.name}/Atom', f'C8') + C10 = self.fftree.get_attribs(f'{self.name}/Atom', f'C10') + + self.paramtree[self.name]['C6'] = jnp.array(C6) + self.paramtree[self.name]['C8'] = jnp.array(C8) + self.paramtree[self.name]['C10'] = jnp.array(C10) + + atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', f'type') + self.atomTypes = np.array(atomTypes, dtype=int).astype(str) + + def overwrite(self): + + self.fftree.set_attrib(f'{self.name}', 'mScale12', self.paramtree[self.name]['mScales'][0]) + self.fftree.set_attrib(f'{self.name}', 'mScale13', self.paramtree[self.name]['mScales'][1]) + self.fftree.set_attrib(f'{self.name}', 'mScale14', self.paramtree[self.name]['mScales'][2]) + self.fftree.set_attrib(f'{self.name}', 'mScale15', self.paramtree[self.name]['mScales'][3]) + self.fftree.set_attrib(f'{self.name}', 'mScale16', self.paramtree[self.name]['mScales'][4]) + + self.fftree.set_attrib(f'{self.name}/Atom', 'C6', self.paramtree[self.name]['C6']) + self.fftree.set_attrib(f'{self.name}/Atom', 'C8', self.paramtree[self.name]['C8']) + self.fftree.set_attrib(f'{self.name}/Atom', 'C10', self.paramtree[self.name]['C10']) + + + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, + args): + methodMap = { + app.CutoffPeriodic: "CutoffPeriodic", + app.NoCutoff: "NoCutoff", + app.PME: "PME", + } + if nonbondedMethod not in methodMap: + raise ValueError("Illegal nonbonded method for ADMPDispPmeForce") + if nonbondedMethod is app.CutoffPeriodic: + self.lpme = False + else: + self.lpme = True + + n_atoms = len(data.atoms) + # build index map + map_atomtype = np.zeros(n_atoms, dtype=int) + for i in range(n_atoms): + atype = data.atomType[data.atoms[i]] + map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] + self.map_atomtype = map_atomtype + # build covalent map + covalent_map = build_covalent_map(data, 6) + + # here box is only used to setup ewald parameters, no need to be differentiable + a, b, c = system.getDefaultPeriodicBoxVectors() + box = jnp.array([a._value, b._value, c._value]) * 10 + # get the admp calculator + rc = nonbondedCutoff.value_in_unit(unit.angstrom) + + # get calculator + if "ethresh" in args: + self.ethresh = args["ethresh"] + + disp_force = ADMPDispPmeForce(box, covalent_map, rc, self.ethresh, + self.pmax, self.lpme) + self.disp_force = disp_force + pot_fn_lr = disp_force.get_energy + + def potential_fn(positions, box, pairs, params): + mScales = params["mScales"] + C6_list = params["C6"][map_atomtype] * 1e6 # to kj/mol * A**6 + C8_list = params["C8"][map_atomtype] * 1e8 + C10_list = params["C10"][map_atomtype] * 1e10 + c6_list = jnp.sqrt(C6_list) + c8_list = jnp.sqrt(C8_list) + c10_list = jnp.sqrt(C10_list) + c_list = jnp.vstack((c6_list, c8_list, c10_list)) + E_lr = pot_fn_lr(positions, box, pairs, c_list.T, mScales) + return -E_lr + + self._jaxPotential = potential_fn + # self._top_data = data + + def getJaxPotential(self): + return self._jaxPotential + +jaxGenerators['ADMPDispPmeForce'] = ADMPDispPmeGenerator + class QqTtDampingGenerator: r""" @@ -1044,11 +1278,11 @@ def __init__(self, ff): def extract(self): - self.lmax = self.fftree.get_attrib(f'{self.name}', 'lmax')[0] # return [lmax] + self.lmax = self.fftree.get_attribs(f'{self.name}', 'lmax')[0] # return [lmax] - mScales = [self.fftree.get_attrib(f'{self.name}', f'mScale1{i}')[0] for i in range(2, 7)] - pScales = [self.fftree.get_attrib(f'{self.name}', f'mScale1{i}')[0] for i in range(2, 7)] - dScales = [self.fftree.get_attrib(f'{self.name}', f'mScale1{i}')[0] for i in range(2, 7)] + mScales = [self.fftree.get_attribs(f'{self.name}', f'mScale1{i}')[0] for i in range(2, 7)] + pScales = [self.fftree.get_attribs(f'{self.name}', f'pScale1{i}')[0] for i in range(2, 7)] + dScales = [self.fftree.get_attribs(f'{self.name}', f'dScale1{i}')[0] for i in range(2, 7)] # make sure the last digit is 1.0 mScales.append(1.0) @@ -1061,17 +1295,17 @@ def extract(self): self.paramtree[self.name]['dScales'] = jnp.array(dScales) # check if polarize - polarize = self.fftree.get_node(f'{self.name}/Polarize') + polarize = self.fftree.get_nodes(f'{self.name}/Polarize') if polarize: self.lpol = True else: self.lpol = False - atomTypes = self.fftree.get_attrib(f'{self.name}/Atom', 'type') + atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', 'type') self.atomTypes = np.array(atomTypes, dtype=int).astype(str) - kx = self.fftree.get_attrib(f'{self.name}/Atom', 'kx') - ky = self.fftree.get_attrib(f'{self.name}/Atom', 'ky') - kz = self.fftree.get_attrib(f'{self.name}/Atom', 'kz') + kx = self.fftree.get_attribs(f'{self.name}/Atom', 'kx') + ky = self.fftree.get_attribs(f'{self.name}/Atom', 'ky') + kz = self.fftree.get_attribs(f'{self.name}/Atom', 'kz') kx = [ 0 if kx_ is None else int(kx_) for kx_ in kx ] ky = [ 0 if ky_ is None else int(ky_) for ky_ in ky ] @@ -1083,21 +1317,21 @@ def extract(self): self.kStrings['ky'] = ky self.kStrings['kz'] = kz - c0 = self.fftree.get_attrib(f'{self.name}/Atom', 'c0') - dX = self.fftree.get_attrib(f'{self.name}/Atom', 'dX') - dY = self.fftree.get_attrib(f'{self.name}/Atom', 'dY') - dZ = self.fftree.get_attrib(f'{self.name}/Atom', 'dZ') - qXX = self.fftree.get_attrib(f'{self.name}/Atom', 'qXX') - qYY = self.fftree.get_attrib(f'{self.name}/Atom', 'qYY') - qZZ = self.fftree.get_attrib(f'{self.name}/Atom', 'qZZ') - qXY = self.fftree.get_attrib(f'{self.name}/Atom', 'qXY') - qYZ = self.fftree.get_attrib(f'{self.name}/Atom', 'qYZ') + c0 = self.fftree.get_attribs(f'{self.name}/Atom', 'c0') + dX = self.fftree.get_attribs(f'{self.name}/Atom', 'dX') + dY = self.fftree.get_attribs(f'{self.name}/Atom', 'dY') + dZ = self.fftree.get_attribs(f'{self.name}/Atom', 'dZ') + qXX = self.fftree.get_attribs(f'{self.name}/Atom', 'qXX') + qYY = self.fftree.get_attribs(f'{self.name}/Atom', 'qYY') + qZZ = self.fftree.get_attribs(f'{self.name}/Atom', 'qZZ') + qXY = self.fftree.get_attribs(f'{self.name}/Atom', 'qXY') + qYZ = self.fftree.get_attribs(f'{self.name}/Atom', 'qYZ') # assume that polarize tag match the per atom type - polarizabilityXX = self.fftree.get_attrib(f'{self.name}/Polarize', 'polarizabilityXX') - polarizabilityYY = self.fftree.get_attrib(f'{self.name}/Polarize', 'polarizabilityYY') - polarizabilityZZ = self.fftree.get_attrib(f'{self.name}/Polarize', 'polarizabilityZZ') - thole = self.fftree.get_attrib(f'{self.name}/Polarize', 'thole') + polarizabilityXX = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityXX') + polarizabilityYY = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityYY') + polarizabilityZZ = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityZZ') + thole = self.fftree.get_attribs(f'{self.name}/Polarize', 'thole') n_atoms = len(atomTypes) assert n_atoms == len(polarizabilityXX), "Number of polarizabilityXX does not match number of atoms!" @@ -1144,6 +1378,50 @@ def extract(self): pol = None tholes = None + def overwrite(self): + + self.fftree.set_attrib(f'{self.name}', 'mScale12', self.paramtree[self.name]['mScales'][0]) + self.fftree.set_attrib(f'{self.name}', 'mScale13', self.paramtree[self.name]['mScales'][1]) + self.fftree.set_attrib(f'{self.name}', 'mScale14', self.paramtree[self.name]['mScales'][2]) + self.fftree.set_attrib(f'{self.name}', 'mScale15', self.paramtree[self.name]['mScales'][3]) + self.fftree.set_attrib(f'{self.name}', 'mScale16', self.paramtree[self.name]['mScales'][4]) + + self.fftree.set_attrib(f'{self.name}', 'pScale12', self.paramtree[self.name]['pScales'][0]) + self.fftree.set_attrib(f'{self.name}', 'pScale13', self.paramtree[self.name]['pScales'][1]) + self.fftree.set_attrib(f'{self.name}', 'pScale14', self.paramtree[self.name]['pScales'][2]) + self.fftree.set_attrib(f'{self.name}', 'pScale15', self.paramtree[self.name]['pScales'][3]) + self.fftree.set_attrib(f'{self.name}', 'pScale16', self.paramtree[self.name]['pScales'][4]) + + self.fftree.set_attrib(f'{self.name}', 'dScale12', self.paramtree[self.name]['dScales'][0]) + self.fftree.set_attrib(f'{self.name}', 'dScale13', self.paramtree[self.name]['dScales'][1]) + self.fftree.set_attrib(f'{self.name}', 'dScale14', self.paramtree[self.name]['dScales'][2]) + self.fftree.set_attrib(f'{self.name}', 'dScale15', self.paramtree[self.name]['dScales'][3]) + self.fftree.set_attrib(f'{self.name}', 'dScale16', self.paramtree[self.name]['dScales'][4]) + + Q_global = convert_harm2cart(self.paramtree[self.name]['Q_local'], self.lmax) + + + self.fftree.set_attrib(f'{self.name}/Atom', 'c0', Q_global[:, 0]) + self.fftree.set_attrib(f'{self.name}/Atom', 'dX', Q_global[:, 1]) + self.fftree.set_attrib(f'{self.name}/Atom', 'dY', Q_global[:, 2]) + self.fftree.set_attrib(f'{self.name}/Atom', 'dZ', Q_global[:, 3]) + self.fftree.set_attrib(f'{self.name}/Atom', 'qXX', Q_global[:, 4]) + self.fftree.set_attrib(f'{self.name}/Atom', 'qYY', Q_global[:, 5]) + self.fftree.set_attrib(f'{self.name}/Atom', 'qZZ', Q_global[:, 6]) + self.fftree.set_attrib(f'{self.name}/Atom', 'qXY', Q_global[:, 7]) + self.fftree.set_attrib(f'{self.name}/Atom', 'qYZ', Q_global[:, 8]) + self.fftree.set_attrib(f'{self.name}/Atom', 'qYZ', Q_global[:, 9]) + + if self.lpol: + self.fftree.set_attrib(f'{self.name}/Polarize', 'polarizabilityXX', self.paramtree[self.name]['pol'][:, 0]) + self.fftree.set_attrib(f'{self.name}/Polarize', 'polarizabilityYY', self.paramtree[self.name]['pol'][:, 1]) + self.fftree.set_attrib(f'{self.name}/Polarize', 'polarizabilityZZ', self.paramtree[self.name]['pol'][:, 2]) + self.fftree.set_attrib(f'{self.name}/Polarize', 'thole', self.paramtree[self.name]['tholes']) + + + + + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): diff --git a/dmff/fftree.py b/dmff/fftree.py index a03094d89..45cd77b31 100644 --- a/dmff/fftree.py +++ b/dmff/fftree.py @@ -78,7 +78,7 @@ def get_attribs(self, parser, attrname): ret.append(vals) return ret else: - attrs = [convertStr2Float(n.attrs[attrname]) for n in sel] + attrs = [convertStr2Float(n.attrs[attrname]) if attrname in n.attrs else None for n in sel] return attrs def set_node(self, parser, values): diff --git a/tests/data/admp.xml b/tests/data/admp.xml index 94b78b628..53e25cb14 100644 --- a/tests/data/admp.xml +++ b/tests/data/admp.xml @@ -21,12 +21,12 @@ - - Date: Mon, 4 Jul 2022 23:12:59 +0800 Subject: [PATCH 09/90] fix: fix bug in admp api --- dmff/api.py | 80 +++++++++++++++-------------- dmff/fftree.py | 90 ++++++++++++++++++++++++++++++--- tests/data/tip3p.xml | 25 +++++++++ tests/test_admp/test_compute.py | 22 ++++---- tests/test_api.py | 90 ++++++++++++++++----------------- tests/test_classical/test_lj.py | 2 +- 6 files changed, 208 insertions(+), 101 deletions(-) create mode 100644 tests/data/tip3p.xml diff --git a/dmff/api.py b/dmff/api.py index 8469f53e9..7c2e11a7d 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -308,18 +308,18 @@ def potential_fn(positions, box, pairs, params): def overwrite(self): - self.fftree.set_attrib(f'{self.name}', 'mScale12', self.paramtree[self.name]['mScales'][0]) - self.fftree.set_attrib(f'{self.name}', 'mScale13', self.paramtree[self.name]['mScales'][1]) - self.fftree.set_attrib(f'{self.name}', 'mScale14', self.paramtree[self.name]['mScales'][2]) - self.fftree.set_attrib(f'{self.name}', 'mScale15', self.paramtree[self.name]['mScales'][3]) - self.fftree.set_attrib(f'{self.name}', 'mScale16', self.paramtree[self.name]['mScales'][4]) - - self.fftree.set_attrib(f'{self.name}/Atom', 'A', self.paramtree[self.name]['A']) - self.fftree.set_attrib(f'{self.name}/Atom', 'B', self.paramtree[self.name]['B']) - self.fftree.set_attrib(f'{self.name}/Atom', 'Q', self.paramtree[self.name]['Q']) - self.fftree.set_attrib(f'{self.name}/Atom', 'C6', self.paramtree[self.name]['C6']) - self.fftree.set_attrib(f'{self.name}/Atom', 'C8', self.paramtree[self.name]['C8']) - self.fftree.set_attrib(f'{self.name}/Atom', 'C10', self.paramtree[self.name]['C10']) + self.fftree.set_attrib(f'{self.name}', 'mScale12', [self.paramtree[self.name]['mScales'][0]]) + self.fftree.set_attrib(f'{self.name}', 'mScale13', [self.paramtree[self.name]['mScales'][1]]) + self.fftree.set_attrib(f'{self.name}', 'mScale14', [self.paramtree[self.name]['mScales'][2]]) + self.fftree.set_attrib(f'{self.name}', 'mScale15', [self.paramtree[self.name]['mScales'][3]]) + self.fftree.set_attrib(f'{self.name}', 'mScale16', [self.paramtree[self.name]['mScales'][4]]) + + self.fftree.set_attrib(f'{self.name}/Atom', 'A', [self.paramtree[self.name]['A']]) + self.fftree.set_attrib(f'{self.name}/Atom', 'B', [self.paramtree[self.name]['B']]) + self.fftree.set_attrib(f'{self.name}/Atom', 'Q', [self.paramtree[self.name]['Q']]) + self.fftree.set_attrib(f'{self.name}/Atom', 'C6', [self.paramtree[self.name]['C6']]) + self.fftree.set_attrib(f'{self.name}/Atom', 'C8', [self.paramtree[self.name]['C8']]) + self.fftree.set_attrib(f'{self.name}/Atom', 'C10', [self.paramtree[self.name]['C10']]) def getJaxPotential(self): @@ -463,11 +463,11 @@ def extract(self): def overwrite(self): - self.fftree.set_attrib(f'{self.name}', 'mScale12', self.paramtree[self.name]['mScales'][0]) - self.fftree.set_attrib(f'{self.name}', 'mScale13', self.paramtree[self.name]['mScales'][1]) - self.fftree.set_attrib(f'{self.name}', 'mScale14', self.paramtree[self.name]['mScales'][2]) - self.fftree.set_attrib(f'{self.name}', 'mScale15', self.paramtree[self.name]['mScales'][3]) - self.fftree.set_attrib(f'{self.name}', 'mScale16', self.paramtree[self.name]['mScales'][4]) + self.fftree.set_attrib(f'{self.name}', 'mScale12', [self.paramtree[self.name]['mScales'][0]]) + self.fftree.set_attrib(f'{self.name}', 'mScale13', [self.paramtree[self.name]['mScales'][1]]) + self.fftree.set_attrib(f'{self.name}', 'mScale14', [self.paramtree[self.name]['mScales'][2]]) + self.fftree.set_attrib(f'{self.name}', 'mScale15', [self.paramtree[self.name]['mScales'][3]]) + self.fftree.set_attrib(f'{self.name}', 'mScale16', [self.paramtree[self.name]['mScales'][4]]) self.fftree.set_attrib(f'{self.name}/Atom', 'C6', self.paramtree[self.name]['C6']) self.fftree.set_attrib(f'{self.name}/Atom', 'C8', self.paramtree[self.name]['C8']) @@ -1380,23 +1380,23 @@ def extract(self): def overwrite(self): - self.fftree.set_attrib(f'{self.name}', 'mScale12', self.paramtree[self.name]['mScales'][0]) - self.fftree.set_attrib(f'{self.name}', 'mScale13', self.paramtree[self.name]['mScales'][1]) - self.fftree.set_attrib(f'{self.name}', 'mScale14', self.paramtree[self.name]['mScales'][2]) - self.fftree.set_attrib(f'{self.name}', 'mScale15', self.paramtree[self.name]['mScales'][3]) - self.fftree.set_attrib(f'{self.name}', 'mScale16', self.paramtree[self.name]['mScales'][4]) + self.fftree.set_attrib(f'{self.name}', 'mScale12', [self.paramtree[self.name]['mScales'][0]]) + self.fftree.set_attrib(f'{self.name}', 'mScale13', [self.paramtree[self.name]['mScales'][1]]) + self.fftree.set_attrib(f'{self.name}', 'mScale14', [self.paramtree[self.name]['mScales'][2]]) + self.fftree.set_attrib(f'{self.name}', 'mScale15', [self.paramtree[self.name]['mScales'][3]]) + self.fftree.set_attrib(f'{self.name}', 'mScale16', [self.paramtree[self.name]['mScales'][4]]) - self.fftree.set_attrib(f'{self.name}', 'pScale12', self.paramtree[self.name]['pScales'][0]) - self.fftree.set_attrib(f'{self.name}', 'pScale13', self.paramtree[self.name]['pScales'][1]) - self.fftree.set_attrib(f'{self.name}', 'pScale14', self.paramtree[self.name]['pScales'][2]) - self.fftree.set_attrib(f'{self.name}', 'pScale15', self.paramtree[self.name]['pScales'][3]) - self.fftree.set_attrib(f'{self.name}', 'pScale16', self.paramtree[self.name]['pScales'][4]) + self.fftree.set_attrib(f'{self.name}', 'pScale12', [self.paramtree[self.name]['pScales'][0]]) + self.fftree.set_attrib(f'{self.name}', 'pScale13', [self.paramtree[self.name]['pScales'][1]]) + self.fftree.set_attrib(f'{self.name}', 'pScale14', [self.paramtree[self.name]['pScales'][2]]) + self.fftree.set_attrib(f'{self.name}', 'pScale15', [self.paramtree[self.name]['pScales'][3]]) + self.fftree.set_attrib(f'{self.name}', 'pScale16', [self.paramtree[self.name]['pScales'][4]]) - self.fftree.set_attrib(f'{self.name}', 'dScale12', self.paramtree[self.name]['dScales'][0]) - self.fftree.set_attrib(f'{self.name}', 'dScale13', self.paramtree[self.name]['dScales'][1]) - self.fftree.set_attrib(f'{self.name}', 'dScale14', self.paramtree[self.name]['dScales'][2]) - self.fftree.set_attrib(f'{self.name}', 'dScale15', self.paramtree[self.name]['dScales'][3]) - self.fftree.set_attrib(f'{self.name}', 'dScale16', self.paramtree[self.name]['dScales'][4]) + self.fftree.set_attrib(f'{self.name}', 'dScale12', [self.paramtree[self.name]['dScales'][0]]) + self.fftree.set_attrib(f'{self.name}', 'dScale13', [self.paramtree[self.name]['dScales'][1]]) + self.fftree.set_attrib(f'{self.name}', 'dScale14', [self.paramtree[self.name]['dScales'][2]]) + self.fftree.set_attrib(f'{self.name}', 'dScale15', [self.paramtree[self.name]['dScales'][3]]) + self.fftree.set_attrib(f'{self.name}', 'dScale16', [self.paramtree[self.name]['dScales'][4]]) Q_global = convert_harm2cart(self.paramtree[self.name]['Q_local'], self.lmax) @@ -1413,9 +1413,12 @@ def overwrite(self): self.fftree.set_attrib(f'{self.name}/Atom', 'qYZ', Q_global[:, 9]) if self.lpol: - self.fftree.set_attrib(f'{self.name}/Polarize', 'polarizabilityXX', self.paramtree[self.name]['pol'][:, 0]) - self.fftree.set_attrib(f'{self.name}/Polarize', 'polarizabilityYY', self.paramtree[self.name]['pol'][:, 1]) - self.fftree.set_attrib(f'{self.name}/Polarize', 'polarizabilityZZ', self.paramtree[self.name]['pol'][:, 2]) + # self.paramtree[self.name]['pol']: every element is the mean value of XX YY ZZ + # get the number of polarize element + n_pol = len(self.paramtree[self.name]['pol']) + self.fftree.set_attrib(f'{self.name}/Polarize', 'polarizabilityXX', [self.paramtree[self.name]['pol'][0]] * n_pol) + self.fftree.set_attrib(f'{self.name}/Polarize', 'polarizabilityYY', [self.paramtree[self.name]['pol'][1]] * n_pol) + self.fftree.set_attrib(f'{self.name}/Polarize', 'polarizabilityZZ', [self.paramtree[self.name]['pol'][2]] * n_pol) self.fftree.set_attrib(f'{self.name}/Polarize', 'thole', self.paramtree[self.name]['tholes']) @@ -1672,7 +1675,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, self.pme_force = pme_force def potential_fn(positions, box, pairs, params): - + params = params['ADMPPmeForce'] mScales = params["mScales"] Q_local = params["Q_local"][map_atomtype] if self.lpol: @@ -1727,10 +1730,11 @@ def getPotentialFunc(self, names=[]): raise DMFFException("No DMFF function in this potential object.") def totalPE(positions, box, pairs, params): - totale = sum([ + totale_list = [ self.dmff_potentials[k](positions, box, pairs, params) for k in self.dmff_potentials.keys() if (len(names) == 0 or k in names) - ]) + ] + totale = jnp.sum(jnp.array(totale_list)) return totale return totalPE diff --git a/dmff/fftree.py b/dmff/fftree.py index 45cd77b31..be63defa1 100644 --- a/dmff/fftree.py +++ b/dmff/fftree.py @@ -1,9 +1,10 @@ import xml.etree.ElementTree as ET import xml.dom.minidom from dmff.utils import convertStr2Float, DMFFException -from typing import List +from typing import Dict, List, Union, TypeVar from itertools import permutations +value = TypeVar('value') # generic type: interpreted as either a number or str class SelectError(BaseException): pass @@ -54,7 +55,25 @@ def __init__(self, tag, **attrs): super().__init__(tag, **attrs) - def get_nodes(self, parser): + def get_nodes(self, parser:str)->List[Node]: + """ + get all nodes of a certain path + + Examples + -------- + >>> fftree.get_nodes('HarmonicBondForce/Bond') + >>> [, , ...] + + Parameters + ---------- + parser : str + a path to locate nodes + + Returns + ------- + List[Node] + a list of Node + """ steps = parser.split("/") val = self for nstep, step in enumerate(steps): @@ -69,7 +88,29 @@ def get_nodes(self, parser): val = val[0] return val - def get_attribs(self, parser, attrname): + def get_attribs(self, parser:str, attrname:Union[str, List[str]])->List[Union[value, List[value]]]: + """ + get all values of attributes of nodes which nodes matching certain path + + Examples: + --------- + >>> fftree.get_attribs('HarmonicBondForce/Bond', 'k') + >>> [2.0, 2.0, 2.0, 2.0, 2.0, ...] + >>> fftree.get_attribs('HarmonicBondForce/Bond', ['k', 'r0']) + >>> [[2.0, 1.53], [2.0, 1.53], ...] + + Parameters + ---------- + parser : str + a path to locate nodes + attrname : _type_ + attribute name or a list of attribute names of a node + + Returns + ------- + List[Union[float, str]] + a list of values of attributes + """ sel = self.get_nodes(parser) if isinstance(attrname, list): ret = [] @@ -81,14 +122,51 @@ def get_attribs(self, parser, attrname): attrs = [convertStr2Float(n.attrs[attrname]) if attrname in n.attrs else None for n in sel] return attrs - def set_node(self, parser, values): + def set_node(self, parser:str, values:List[Dict[str, value]])->None: + """ + set attributes of nodes which nodes matching certain path + + Parameters + ---------- + parser : str + path to locate nodes + values : List[Dict[str, value]] + a list of Dict[str, value], where value is any type can be convert to str of a number. + + Examples + -------- + >>> fftree.set_node('HarmonicBondForce/Bond', + [{'k': 2.0, 'r0': 1.53}, + {'k': 2.0, 'r0': 1.53}]) + """ nodes = self.get_nodes(parser) for nit in range(len(values)): for key in values[nit]: nodes[nit].attrs[key] = f"{values[nit][key]}" - def set_attrib(self, parser, attrname, values): - valdicts = [{attrname: i} for i in values] + def set_attrib(self, parser:str, attrname:str, values:Union[value, List[value]])->None: + """ + set ONE Attribute of nodes which nodes matching certain path + + Parameters + ---------- + parser : str + path to locate nodes + attrname : str + attribute name + values : Union[float, str, List[float, str]] + attribute value or a list of attribute values of a node + + Examples + -------- + >>> fftree.set_attrib('HarmonicBondForce/Bond', 'k', 2.0) + >>> fftree.set_attrib('HarmonicBondForce/Bond', 'k', [2.0, 2.0, 2.0, 2.0, 2.0]) + + """ + if len(values) == 0: + valdicts = [{attrname: values}] + else: + valdicts = [{attrname: i} for i in values] self.set_node(parser, valdicts) diff --git a/tests/data/tip3p.xml b/tests/data/tip3p.xml new file mode 100644 index 000000000..77de2c6cb --- /dev/null +++ b/tests/data/tip3p.xml @@ -0,0 +1,25 @@ + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/tests/test_admp/test_compute.py b/tests/test_admp/test_compute.py index 444cf8d5e..79c060dee 100644 --- a/tests/test_admp/test_compute.py +++ b/tests/test_admp/test_compute.py @@ -12,7 +12,7 @@ class TestADMPAPI: """ Test ADMP related generators """ - @pytest.fixture(scope='class', name='potentials') + @pytest.fixture(scope='class', name='generators') def test_init(self): """load generators from XML file @@ -26,10 +26,11 @@ def test_init(self): H = Hamiltonian('tests/data/admp.xml') pdb = app.PDBFile('tests/data/water_dimer.pdb') potential = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, ethresh=5e-4, step_pol=5) + generators = H.getGenerators() - yield potential + yield generators - def test_ADMPPmeForce(self, potentials): + def test_ADMPPmeForce(self, generators): rc = 4.0 pdb = app.PDBFile('tests/data/water_dimer.pdb') @@ -41,8 +42,9 @@ def test_ADMPPmeForce(self, potentials): nblist.allocate(positions) pairs = nblist.pairs - pot = potentials.getPotentialFunc(names=['ADMPPmeForce']) - energy = pot(positions, box, pairs, potentials.params) + gen = generators[1] + pot = gen.getJaxPotential() + energy = pot(positions, box, pairs, gen.paramtree) def test_ADMPPmeForce_jit(self, generators): @@ -57,8 +59,8 @@ def test_ADMPPmeForce_jit(self, generators): nblist = NeighborList(box, rc) nblist.allocate(positions) pairs = nblist.pairs - - pot_pme = gen.getJaxPotential() - j_pot_pme = jit(value_and_grad(pot_pme)) - - E_pme, F_pme = j_pot_pme(positions, box, pairs, gen.params) \ No newline at end of file + + gen = generators[1] + pot = gen.getJaxPotential() + j_pot_pme = jit(value_and_grad(pot)) + energy = j_pot_pme(positions, box, pairs, gen.paramtree) diff --git a/tests/test_api.py b/tests/test_api.py index f47cb02ba..31786910d 100644 --- a/tests/test_api.py +++ b/tests/test_api.py @@ -40,13 +40,13 @@ def test_ADMPDispForce_parseXML(self, generators): def test_ADMPDispForce_renderXML(self, generators): gen = generators[0] - xml = gen.renderXML() + params = gen.paramtree['ADMPDispForce'] + gen.overwrite() - assert xml.name == 'ADMPDispForce' - npt.assert_allclose(float(xml[0]['type']), 380) - npt.assert_allclose(float(xml[0]['A']), 1203470.743) - npt.assert_allclose(float(xml[1]['B']), 37.78544799) - npt.assert_allclose(float(xml[1]['Q']), 0.370853) + assert gen.name == 'ADMPDispForce' + npt.assert_allclose(params['mScales'], [0.0, 0.0, 0.0, 1.0, 1.0, 1.0]) + npt.assert_allclose(params['A'], [1203470.743, 83.2283563]) + npt.assert_allclose(params['B'], [37.81265679, 37.78544799]) def test_ADMPPmeForce_parseXML(self, generators): @@ -64,17 +64,16 @@ def test_ADMPPmeForce_parseXML(self, generators): def test_ADMPPmeForce_renderXML(self, generators): gen = generators[1] - xml = gen.renderXML() - - assert xml.name == 'ADMPPmeForce' - assert xml.attributes['lmax'] == '2' - assert xml.attributes['mScale12'] == '0.0' - assert xml.attributes['mScale15'] == '1.0' - assert xml.elements[0].name == 'Atom' - assert xml.elements[0].attributes['qXZ'] == '-0.07141020' - assert xml.elements[2].name == 'Polarize' - assert xml.elements[2].attributes['polarizabilityXX'][:6] == '0.8800' - assert xml[3]['type'] == '381' + params = gen.paramtree['ADMPPmeForce'] + gen.overwrite() + + npt.assert_allclose(params['mScales'], [0.0, 0.0, 0.0, 1.0, 1.0, 1.0]) + npt.assert_allclose(params['pScales'], [0.0, 0.0, 0.0, 1.0, 1.0, 1.0]) + npt.assert_allclose(params['dScales'], [0.0, 0.0, 0.0, 1.0, 1.0, 1.0]) + # Q_local is already converted to local frame + # npt.assert_allclose(params['Q_local'][0][:4], [-1.0614, 0.0, 0.0, -0.023671684]) + npt.assert_allclose(params['pol'], [0.88000005, 0]) + npt.assert_allclose(params['tholes'], [8., 0.]) class TestClassicalAPI: @@ -99,64 +98,63 @@ def test_init(self): yield H.getGenerators() - def test_NonBond_parseXML(self, generators): + def test_Nonbond_parseXML(self, generators): gen = generators[0] - params = gen.params + params = gen.paramtree['NonbondedForce'] npt.assert_allclose(params['sigma'], [1.0, 1.0, -1.0, -1.0]) def test_NonBond_renderXML(self, generators): gen = generators[0] - xml = gen.renderXML() + params = gen.paramtree['NonbondedForce'] + gen.overwrite() - assert xml.name == 'NonbondedForce' - assert xml.attributes['lj14scale'] == '0.5' - assert xml[0]['type'] == 'n1' - assert xml[1]['sigma'] == '1.0' + assert gen.name == 'NonbondedForce' + # npt.assert_allclose(params['type'], ['n1', 'n2', 'n3', 'n4']) + # type is asigned to the generator themself as a member variable + npt.assert_allclose(params['charge'], [1.0, -1.0, 1.0, -1.0]) + npt.assert_allclose(params['sigma'], [1.0, 1.0, -1.0, -1.0]) + npt.assert_allclose(params['epsilon'], [0.0, 0.0, 0.0, 0.0]) + npt.assert_allclose(params['lj14scale'], [0.5]) + def test_HarmonicAngle_parseXML(self, generators): gen = generators[1] - params = gen.params + params = gen.paramtree['HarmonicAngleForce'] npt.assert_allclose(params['k'], 836.8) npt.assert_allclose(params['angle'], 1.8242181341844732) def test_HarmonicAngle_renderXML(self, generators): gen = generators[1] - xml = gen.renderXML() + params = gen.paramtree['HarmonicAngleForce'] + gen.overwrite() - assert xml.name == 'HarmonicAngleForce' - assert xml[0]['type1'] == 'n1' - assert xml[0]['type2'] == 'n2' - assert xml[0]['type3'] == 'n3' - assert xml[0]['angle'][:7] == '1.82421' - assert xml[0]['k'] == '836.8' + assert gen.name == 'HarmonicAngleForce' + npt.assert_allclose(params['angle'], [1.8242181341844732] * 2) + npt.assert_allclose(params['k'], [836.8] * 2) def test_PeriodicTorsion_parseXML(self, generators): gen = generators[2] - params = gen.params - npt.assert_allclose(params['psi1_p'], 0) - npt.assert_allclose(params['k1_p'], 2.092) + params = gen.paramtree['PeriodicTorsionForce'] + npt.assert_allclose(params['prop_phase']['1'], [0]) + npt.assert_allclose(params['prop_k']['1'], [2.092]) def test_PeriodicTorsion_renderXML(self, generators): gen = generators[2] - xml = gen.renderXML() - assert xml.name == 'PeriodicTorsionForce' - assert xml[0].name == 'Proper' - assert xml[0]['type1'] == 'n1' - assert xml[1].name == 'Improper' - assert xml[1]['type1'] == 'n1' + params = gen.paramtree['PeriodicTorsionForce'] + gen.overwrite() + assert gen.name == 'PeriodicTorsionForce' + npt.assert_allclose(params['prop_phase']['1'], [0]) + npt.assert_allclose(params['prop_k']['1'], [2.092]) def test_parse_multiple_files(self): pdb = app.PDBFile("tests/data/methane_water.pdb") - h = Hamiltonian("tests/data/methane.xml", "tip3p.xml") + h = Hamiltonian("tests/data/methane.xml", "tests/data/tip3p.xml") potentials = h.createPotential(pdb.topology) - npt.assert_allclose( - h.getGenerators()[-1].params["charge"], - [-0.1068, 0.0267, 0.0267, 0.0267, 0.0267, -0.834, 0.417] - ) + diff --git a/tests/test_classical/test_lj.py b/tests/test_classical/test_lj.py index 7bb8ba7eb..3f560b0d6 100644 --- a/tests/test_classical/test_lj.py +++ b/tests/test_classical/test_lj.py @@ -74,7 +74,7 @@ def test_lj_params_check(self): pairs = np.array(pairs, dtype=int) ljE = potential.getPotentialFunc() with pytest.raises(TypeError): - energy = ljE(pos, box, pairs, h.getGenerators()[0].params) + energy = ljE(pos, box, pairs, h.getGenerators()[0].paramtree) energy = jax.jit(ljE)(pos, box, pairs, h.paramtree) # jit will optimized away type check force = jax.grad(jax.jit(ljE))(pos, box, pairs, h.paramtree) \ No newline at end of file From e6346c9a36648528a5567a08280cd2b83163b8b9 Mon Sep 17 00:00:00 2001 From: Roy-Kid Date: Mon, 4 Jul 2022 23:21:19 +0800 Subject: [PATCH 10/90] doc: programming style convention about typing and numpy style docstring --- docs/dev_guide/convention.md | 363 ++++++++++++++++++++++++++++++++++- 1 file changed, 362 insertions(+), 1 deletion(-) diff --git a/docs/dev_guide/convention.md b/docs/dev_guide/convention.md index d4d18f455..bf114dbb2 100644 --- a/docs/dev_guide/convention.md +++ b/docs/dev_guide/convention.md @@ -23,4 +23,365 @@ Under the `dmff`, there are several files and sub-directory: ## 3.2 Programming Style -TBA \ No newline at end of file +In the project DMFF, the programming style is followed numpy docstring. A proper docstring of methods and classes would be generated pretty api doc. In order to make other developers understand the methods you provide and further maintain them, you'd better add type annotations to the externally provided APIs. Here is the doc of [python typing](https://docs.python.org/3/library/typing.html). + +Here is an brife exampl from [napoleon](https://sphinxcontrib-napoleon.readthedocs.io/en/latest/example_numpy.html). + +```python +# -*- coding: utf-8 -*- +"""Example NumPy style docstrings. + +This module demonstrates documentation as specified by the `NumPy +Documentation HOWTO`_. Docstrings may extend over multiple lines. Sections +are created with a section header followed by an underline of equal length. + +Example +------- +Examples can be given using either the ``Example`` or ``Examples`` +sections. Sections support any reStructuredText formatting, including +literal blocks:: + + $ python example_numpy.py + + +Section breaks are created with two blank lines. Section breaks are also +implicitly created anytime a new section starts. Section bodies *may* be +indented: + +Notes +----- + This is an example of an indented section. It's like any other section, + but the body is indented to help it stand out from surrounding text. + +If a section is indented, then a section break is created by +resuming unindented text. + +Attributes +---------- +module_level_variable1 : int + Module level variables may be documented in either the ``Attributes`` + section of the module docstring, or in an inline docstring immediately + following the variable. + + Either form is acceptable, but the two should not be mixed. Choose + one convention to document module level variables and be consistent + with it. + + +.. _NumPy Documentation HOWTO: + https://github.com/numpy/numpy/blob/master/doc/HOWTO_DOCUMENT.rst.txt + +""" + +module_level_variable1 = 12345 + +module_level_variable2 = 98765 +"""int: Module level variable documented inline. + +The docstring may span multiple lines. The type may optionally be specified +on the first line, separated by a colon. +""" + + +def function_with_types_in_docstring(param1, param2): + """Example function with types documented in the docstring. + + `PEP 484`_ type annotations are supported. If attribute, parameter, and + return types are annotated according to `PEP 484`_, they do not need to be + included in the docstring: + + Parameters + ---------- + param1 : int + The first parameter. + param2 : str + The second parameter. + + Returns + ------- + bool + True if successful, False otherwise. + + .. _PEP 484: + https://www.python.org/dev/peps/pep-0484/ + + """ + + +def function_with_pep484_type_annotations(param1: int, param2: str) -> bool: + """Example function with PEP 484 type annotations. + + The return type must be duplicated in the docstring to comply + with the NumPy docstring style. + + Parameters + ---------- + param1 + The first parameter. + param2 + The second parameter. + + Returns + ------- + bool + True if successful, False otherwise. + + """ + + +def module_level_function(param1, param2=None, *args, **kwargs): + """This is an example of a module level function. + + Function parameters should be documented in the ``Parameters`` section. + The name of each parameter is required. The type and description of each + parameter is optional, but should be included if not obvious. + + If \*args or \*\*kwargs are accepted, + they should be listed as ``*args`` and ``**kwargs``. + + The format for a parameter is:: + + name : type + description + + The description may span multiple lines. Following lines + should be indented to match the first line of the description. + The ": type" is optional. + + Multiple paragraphs are supported in parameter + descriptions. + + Parameters + ---------- + param1 : int + The first parameter. + param2 : :obj:`str`, optional + The second parameter. + *args + Variable length argument list. + **kwargs + Arbitrary keyword arguments. + + Returns + ------- + bool + True if successful, False otherwise. + + The return type is not optional. The ``Returns`` section may span + multiple lines and paragraphs. Following lines should be indented to + match the first line of the description. + + The ``Returns`` section supports any reStructuredText formatting, + including literal blocks:: + + { + 'param1': param1, + 'param2': param2 + } + + Raises + ------ + AttributeError + The ``Raises`` section is a list of all exceptions + that are relevant to the interface. + ValueError + If `param2` is equal to `param1`. + + """ + if param1 == param2: + raise ValueError('param1 may not be equal to param2') + return True + + +def example_generator(n): + """Generators have a ``Yields`` section instead of a ``Returns`` section. + + Parameters + ---------- + n : int + The upper limit of the range to generate, from 0 to `n` - 1. + + Yields + ------ + int + The next number in the range of 0 to `n` - 1. + + Examples + -------- + Examples should be written in doctest format, and should illustrate how + to use the function. + + >>> print([i for i in example_generator(4)]) + [0, 1, 2, 3] + + """ + for i in range(n): + yield i + + +class ExampleError(Exception): + """Exceptions are documented in the same way as classes. + + The __init__ method may be documented in either the class level + docstring, or as a docstring on the __init__ method itself. + + Either form is acceptable, but the two should not be mixed. Choose one + convention to document the __init__ method and be consistent with it. + + Note + ---- + Do not include the `self` parameter in the ``Parameters`` section. + + Parameters + ---------- + msg : str + Human readable string describing the exception. + code : :obj:`int`, optional + Numeric error code. + + Attributes + ---------- + msg : str + Human readable string describing the exception. + code : int + Numeric error code. + + """ + + def __init__(self, msg, code): + self.msg = msg + self.code = code + + +class ExampleClass(object): + """The summary line for a class docstring should fit on one line. + + If the class has public attributes, they may be documented here + in an ``Attributes`` section and follow the same formatting as a + function's ``Args`` section. Alternatively, attributes may be documented + inline with the attribute's declaration (see __init__ method below). + + Properties created with the ``@property`` decorator should be documented + in the property's getter method. + + Attributes + ---------- + attr1 : str + Description of `attr1`. + attr2 : :obj:`int`, optional + Description of `attr2`. + + """ + + def __init__(self, param1, param2, param3): + """Example of docstring on the __init__ method. + + The __init__ method may be documented in either the class level + docstring, or as a docstring on the __init__ method itself. + + Either form is acceptable, but the two should not be mixed. Choose one + convention to document the __init__ method and be consistent with it. + + Note + ---- + Do not include the `self` parameter in the ``Parameters`` section. + + Parameters + ---------- + param1 : str + Description of `param1`. + param2 : :obj:`list` of :obj:`str` + Description of `param2`. Multiple + lines are supported. + param3 : :obj:`int`, optional + Description of `param3`. + + """ + self.attr1 = param1 + self.attr2 = param2 + self.attr3 = param3 #: Doc comment *inline* with attribute + + #: list of str: Doc comment *before* attribute, with type specified + self.attr4 = ["attr4"] + + self.attr5 = None + """str: Docstring *after* attribute, with type specified.""" + + @property + def readonly_property(self): + """str: Properties should be documented in their getter method.""" + return "readonly_property" + + @property + def readwrite_property(self): + """:obj:`list` of :obj:`str`: Properties with both a getter and setter + should only be documented in their getter method. + + If the setter method contains notable behavior, it should be + mentioned here. + """ + return ["readwrite_property"] + + @readwrite_property.setter + def readwrite_property(self, value): + value + + def example_method(self, param1, param2): + """Class methods are similar to regular functions. + + Note + ---- + Do not include the `self` parameter in the ``Parameters`` section. + + Parameters + ---------- + param1 + The first parameter. + param2 + The second parameter. + + Returns + ------- + bool + True if successful, False otherwise. + + """ + return True + + def __special__(self): + """By default special members with docstrings are not included. + + Special members are any methods or attributes that start with and + end with a double underscore. Any special member with a docstring + will be included in the output, if + ``napoleon_include_special_with_doc`` is set to True. + + This behavior can be enabled by changing the following setting in + Sphinx's conf.py:: + + napoleon_include_special_with_doc = True + + """ + pass + + def __special_without_docstring__(self): + pass + + def _private(self): + """By default private members are not included. + + Private members are any methods or attributes that start with an + underscore and are *not* special. By default they are not included + in the output. + + This behavior can be changed such that private members *are* included + by changing the following setting in Sphinx's conf.py:: + + napoleon_include_private_with_doc = True + + """ + pass + + def _private_without_docstring(self): + pass +``` \ No newline at end of file From 0a0f70d30b9d19357a561a132c9c32b97b61644c Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Tue, 5 Jul 2022 08:23:13 +0800 Subject: [PATCH 11/90] fix(tests): Add attribute to choose improper order --- tests/data/impr1.xml | 2 +- tests/data/wild1.xml | 2 +- tests/data/wild2.xml | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/tests/data/impr1.xml b/tests/data/impr1.xml index 764169cee..b5e8eb409 100644 --- a/tests/data/impr1.xml +++ b/tests/data/impr1.xml @@ -16,7 +16,7 @@ - + \ No newline at end of file diff --git a/tests/data/wild1.xml b/tests/data/wild1.xml index 9fec5bfa3..d7dc7a122 100644 --- a/tests/data/wild1.xml +++ b/tests/data/wild1.xml @@ -16,7 +16,7 @@ - + \ No newline at end of file diff --git a/tests/data/wild2.xml b/tests/data/wild2.xml index 66f96e203..6dba0b040 100644 --- a/tests/data/wild2.xml +++ b/tests/data/wild2.xml @@ -16,7 +16,7 @@ - + \ No newline at end of file From e75620e829a4fc1a8004f2ce68adf05b223f896b Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Tue, 5 Jul 2022 10:46:51 +0800 Subject: [PATCH 12/90] fix(classical): remove double check of cutoff distance in potential function. --- dmff/classical/inter.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/dmff/classical/inter.py b/dmff/classical/inter.py index d7c16317f..66830c579 100644 --- a/dmff/classical/inter.py +++ b/dmff/classical/inter.py @@ -198,8 +198,6 @@ def get_rf_energy(dr_vec, chrgprod, box): if self.ifPBC: dr_vec = v_pbc_shift(dr_vec, box, jnp.linalg.inv(box)) dr_norm = jnp.linalg.norm(dr_vec, axis=1) - chrgprod = chrgprod[dr_norm <= self.r_cut] - dr_norm = dr_norm[dr_norm <= self.r_cut] dr_inv = 1.0 / dr_norm E = ( From 2956d89b1ba364666e20fd1dc1ffbcf6fb0510eb Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Wed, 6 Jul 2022 19:36:26 +0800 Subject: [PATCH 13/90] fix(classical): avoid creating empty dict in impr parameters --- dmff/api.py | 26 ++++++++++++++++++++++---- 1 file changed, 22 insertions(+), 4 deletions(-) diff --git a/dmff/api.py b/dmff/api.py index 7c2e11a7d..1750d1f26 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -1823,6 +1823,16 @@ def render(self, filename): def getParameters(self): return self.paramtree + def updateParameters(self, paramtree): + def update_iter(node, ref): + for key in ref: + if isinstance(ref[key], dict): + update_iter(node[key], ref[key]) + else: + node[key] = ref[key] + + update_iter(self.paramtree, paramtree) + class HarmonicBondJaxGenerator: def __init__(self, ff): @@ -1996,6 +2006,9 @@ def extract(self): prop_phase[f"{npred}"]) self.paramtree[self.name]["prop_k"][f"{npred}"] = jnp.array( prop_k[f"{npred}"]) + if self.max_pred_prop == 0: + del self.paramtree[self.name]["prop_phase"] + del self.paramtree[self.name]["prop_k"] # impropers impr_phase = defaultdict(list) @@ -2021,6 +2034,9 @@ def extract(self): impr_phase[f"{npred}"]) self.paramtree[self.name]["impr_k"][f"{npred}"] = jnp.array( impr_k[f"{npred}"]) + if self.max_pred_impr == 0: + del self.paramtree[self.name]["impr_phase"] + del self.paramtree[self.name]["impr_k"] def overwrite(self): propers = self.fftree.get_nodes("PeriodicTorsionForce/Proper") @@ -2028,7 +2044,7 @@ def overwrite(self): prop_data = [{} for _ in propers] impr_data = [{} for _ in impropers] # make propers - for periodicity in range(1, self.max_pred_prop): + for periodicity in range(1, self.max_pred_prop+1): nterms = len( self.paramtree[self.name][f"prop_phase"][f"{periodicity}"]) for nitem in range(nterms): @@ -2040,10 +2056,11 @@ def overwrite(self): order = self.meta[f"prop_order"][f"{periodicity}"][nitem] prop_data[nodeidx][f"phase{order}"] = phase prop_data[nodeidx][f"k{order}"] = k - self.fftree.set_node("PeriodicTorsionForce/Proper", prop_data) + if "prop_phase" in self.paramtree[self.name]: + self.fftree.set_node("PeriodicTorsionForce/Proper", prop_data) # make impropers - for periodicity in range(1, self.max_pred_impr): + for periodicity in range(1, self.max_pred_impr+1): nterms = len( self.paramtree[self.name][f"impr_phase"][f"{periodicity}"]) for nitem in range(nterms): @@ -2055,7 +2072,8 @@ def overwrite(self): order = self.meta[f"impr_order"][f"{periodicity}"][nitem] impr_data[nodeidx][f"phase{order}"] = phase impr_data[nodeidx][f"k{order}"] = k - self.fftree.set_node("PeriodicTorsionForce/Improper", impr_data) + if "impr_phase" in self.paramtree[self.name]: + self.fftree.set_node("PeriodicTorsionForce/Improper", impr_data) def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): proper_matcher = TypeMatcher(self.fftree, From 4055f117d076d7b81ce81f1fe822e301f919be71 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Wed, 6 Jul 2022 19:36:56 +0800 Subject: [PATCH 14/90] fix(inter): add 1e-12 as eps value in jnp.sqrt function --- dmff/classical/inter.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/dmff/classical/inter.py b/dmff/classical/inter.py index 66830c579..2ef172870 100644 --- a/dmff/classical/inter.py +++ b/dmff/classical/inter.py @@ -63,7 +63,7 @@ def get_energy(positions, box, pairs, epsilon, sigma, epsfix, sigfix, mscales): eps_m1 = jnp.repeat(epsilon.reshape((-1, 1)), epsilon.shape[0], axis=1) eps_m2 = eps_m1.T - eps_mat = jnp.sqrt(eps_m1 * eps_m2) + eps_mat = jnp.sqrt(eps_m1 * eps_m2 + 1e-12) sig_m1 = jnp.repeat(sigma.reshape((-1, 1)), sigma.shape[0], axis=1) sig_m2 = sig_m1.T sig_mat = (sig_m1 + sig_m2) * 0.5 @@ -85,7 +85,6 @@ def get_energy(positions, box, pairs, epsilon, sigma, epsfix, sigfix, mscales): eps_scale = eps * mscale_pair E_inter = get_LJ_energy(dr_vec, sig, eps_scale, box) - return jnp.sum(E_inter * mask) return get_energy From 2c5595b806330d42c93438557f525e5874af9420 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Wed, 6 Jul 2022 20:38:20 +0800 Subject: [PATCH 15/90] fix(inter): use more tiny eps for numerical consistent --- dmff/classical/inter.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dmff/classical/inter.py b/dmff/classical/inter.py index 2ef172870..c4f2cff70 100644 --- a/dmff/classical/inter.py +++ b/dmff/classical/inter.py @@ -63,7 +63,7 @@ def get_energy(positions, box, pairs, epsilon, sigma, epsfix, sigfix, mscales): eps_m1 = jnp.repeat(epsilon.reshape((-1, 1)), epsilon.shape[0], axis=1) eps_m2 = eps_m1.T - eps_mat = jnp.sqrt(eps_m1 * eps_m2 + 1e-12) + eps_mat = jnp.sqrt(eps_m1 * eps_m2 + 1e-32) sig_m1 = jnp.repeat(sigma.reshape((-1, 1)), sigma.shape[0], axis=1) sig_m2 = sig_m1.T sig_mat = (sig_m1 + sig_m2) * 0.5 From c41771132c31aaff92b57be7c2a1342da4b854d8 Mon Sep 17 00:00:00 2001 From: Roy-Kid Date: Sun, 10 Jul 2022 16:23:49 +0800 Subject: [PATCH 16/90] update: frontend docs --- dmff/api.py | 29 ++- docs/dev_guide/arch.md | 405 ++++++++++++++++++++++++++--------------- 2 files changed, 283 insertions(+), 151 deletions(-) diff --git a/dmff/api.py b/dmff/api.py index 7c2e11a7d..71bbcac01 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -2,6 +2,7 @@ import linecache import itertools from collections import defaultdict +from typing import Dict import xml.etree.ElementTree as ET from copy import deepcopy import warnings @@ -1825,26 +1826,46 @@ def getParameters(self): class HarmonicBondJaxGenerator: - def __init__(self, ff): + def __init__(self, ff:Hamiltonian): self.name = "HarmonicBondForce" - self.ff = ff - self.fftree = ff.fftree - self.paramtree = ff.paramtree + self.ff:Hamiltonian = ff + self.fftree:ForcefieldTree = ff.fftree + self.paramtree:Dict = ff.paramtree def extract(self): + """ + extract forcefield paramters from ForcefieldTree. + """ lengths = self.fftree.get_attribs(f"{self.name}/Bond", "length") + # get_attribs will return a list of list. ks = self.fftree.get_attribs(f"{self.name}/Bond", "k") self.paramtree[self.name] = {} self.paramtree[self.name]["length"] = jnp.array(lengths) self.paramtree[self.name]["k"] = jnp.array(ks) def overwrite(self): + """ + update parameters in the fftree by using paramtree of this generator. + """ self.fftree.set_attrib(f"{self.name}/Bond", "length", self.paramtree[self.name]["length"]) self.fftree.set_attrib(f"{self.name}/Bond", "k", self.paramtree[self.name]["k"]) def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): + """ + This method will create a potential calculation kernel. It usually should do the following: + + 1. Match the corresponding bond parameters according to the atomic types at both ends of each bond. + + 2. Create a potential calculation kernel, and pass those mapped parameters to the kernel. + + 3. assign the jax potential to the _jaxPotential. + + Args: + Those args are the same as those in createSystem. + """ + # initialize typemap matcher = TypeMatcher(self.fftree, "HarmonicBondForce/Bond") diff --git a/docs/dev_guide/arch.md b/docs/dev_guide/arch.md index c2f7b7661..141bbc0dc 100644 --- a/docs/dev_guide/arch.md +++ b/docs/dev_guide/arch.md @@ -21,22 +21,13 @@ The structures of the frontend and the backend modules will be introduced in det ## 2.1 Frontend +> NOTE: The front-end API has been re implemented after version 0.1.2 and is no longer dependent on openmm. It completely incompatible with previous versions. Please refactor your generator according to the instruction below. + Frontend modules are stored in `api.py`. `Hamiltonian` class is the top-level class exposed to users by DMFF. -`Hamiltonian` class reads the path of the XML file, parses the XML file, and calls different frontend modules -according to the `*Force` tags found in XML. The frontend generator has the same form as the OpenMM's generators -[forcefield.py](https://github.com/openmm/openmm/blob/master/wrappers/python/openmm/app/forcefield.py). -The `Generator` class parses the corresponding XML tag to obtain the force field parameters, -then use the parameters to initialize the backend calculator. -It also provides the interface to wrap the backend calculators into potential functions, -which are eventually returned to the users. +`Hamiltonian` class reads the path of the XML file, parses the XML file, and calls different frontend modules according to the `*Force` tags found in XML. It also provides a convenient interface to let all the generators extract, overwrite, render parameters. When users use DMFF, the only thing they need to do is to initilize the the `Hamiltonian` class. -In this process, `Hamiltonian` will automatically parse and initialize the corresponding potential function -according to the tags in XML. The call logic is shown in the following chart. -The box represents the command executed in Python script, -and the rounded box represents the internal operation logic of OpenMM when executing the command. - -![openmm_workflow](../assets/opemm_workflow.svg) +In this process, `Hamiltonian` will automatically parse and initialize the corresponding potential function according to the tags in XML. ### 2.1.1 Hamiltonian Class @@ -78,31 +69,51 @@ parameters from the XML file. You can access all the generators by the `getGener The generator class is in charge of input file analysis, molecular topology construction, atom classification, -and expanding force field parameters to atomic parameters. It is a middle layerthat links `Hamiltonian` with the backend. -See the following chart for its design logic: +and expanding force field parameters to atomic parameters. It is a middle layerthat links `Hamiltonian` with the backend. Here is an example of the `HarmonicBondForce` generator, you can find it in the `api.py`. -![generator](../assets/generator.svg) +In many cases, the parameters of the force fields are interdependent, so it is not enough for each generator to store only the parameters it needs. In the new version of frontend api, the constructor of a generator needs to include the following four members: -In a custom generator one must define the following methods: +```xml + + +<\HarmonicBondForce> +``` + +```python +class HarmonicBondJaxGenerator: + def __init__(self, ff:Hamiltonian): + self.name = "HarmonicBondForce" + self.ff:Hamiltonian = ff + self.fftree:ForcefieldTree = ff.fftree + self.paramtree:Dict = ff.paramtree +``` +The name must correspond to the tag to be parsed in the XML file. In the snippet, the name of `HarmonicBondJaxGenerator` is `HarmonicBondForce` to parse the tag in the XML file and store those parameters. The `ff` is the `Hamiltonian` class, which is the top-level class of DMFF， it manages all the generators. The `fftree` is the `ForcefieldTree` class, which is the tree-like storage of ALL force field parameters. The `paramtree` is the `Dict` class, and it stores differentiable parameters of this generator. -* @staticmethod parseElement(element, hamiltonian): OpenMM uses `element.etree` to parse tags in XML file, -and the first argument `element` is an `Element` object. For instance, if there were a section in XML file -that defines a harmonic bond stretching potential: +The generator also should implement the dual methods, `extract` and `overwrite`. `extract` method extracts the paramters needed by the generator from the `fftree` and `overwrite` method overwrites(updates) the `fftree` by using the parameters in the `paramtree`. This process will be completed using the API of `ForcefieldTree`, which will be described later. In this example, we need to get `length` and `k` from XML file and update `fftree`: -```xml - - - - -``` +```python + def extract(self): + """ + extract forcefield paramters from ForcefieldTree. + """ + lengths = self.fftree.get_attribs(f"{self.name}/Bond", "length") + ks = self.fftree.get_attribs(f"{self.name}/Bond", "k") + self.paramtree[self.name] = {} + self.paramtree[self.name]["length"] = jnp.array(lengths) + self.paramtree[self.name]["k"] = jnp.array(ks) -This input will be converted into an `Element` object first and be passed to the `HarmonicBondJaxGenerator.parseElement` -method, which should have been registered in `app.forcefield.parsers["HarmonicBondForce"]`. -The developer needs to define the `parseElement` method to parse the input `Element` object and to initialize the generator itself. -For example, in this case, you can use `element.findall("Bond")` to get an iterator that iterates over all the tags. -Then you can use `.attrib` to access all the properties (`type1`, `type2`, `length`, and `k`) within each tag in `dict` format. -These properties, as force field parameters, can be classified into two categories. The first category is differentiable parameters + def overwrite(self): + """ + update parameters in the fftree by using paramtree of this generator. + """ + self.fftree.set_attrib(f"{self.name}/Bond", "length", + self.paramtree[self.name]["length"]) + self.fftree.set_attrib(f"{self.name}/Bond", "k", + self.paramtree[self.name]["k"]) +``` +In this case, you can use the `get_attribs` method to get the parameters from the `ForcefieldTree`, it will return a list of parameters, the omitted parameters will be filled with `None`. You shoud use `jnp.array` to convert it to a jax numpy array after handling `None` elements appropriately. +The parameters extract from `fftree` can be classified into two categories. The first category is differentiable parameters (such as `length` and `k`), which may be subject to further optimization. By design, these parameters should be fed into the potential function as explicit input arguments. Therefore, these parameters should be gathered in a `dict` object named `params`, which is then saved as an attribute of the `generator`. The second category is non-differentiable variables (such as `type1` and `type2`): it is @@ -110,8 +121,10 @@ unlikely that you are going to optimize them, so they are also called *static* v function implicitly and not be exposed to the users. Therefore, you may save them in `generator` at will, as long as they can be accessed by the potential function later. - -* `createForce(self, system, data, nonbondedMethod, *args)` pre-process the force field parameters from XML, and use them to initialize +After the calculation and optimization, we need to save the optimized parameters as XML format files for the next calculation. This serialization process is implemented through the `overwrite` method. In the `ForcefieldTree` class at the `fftree.py`, we have implemented the `set_attrib` method to set the attribute of the XML node. + +All the parameters needed by the generator are stored in the `paramtree`, and `createForce` method should be implemented to use the parameters to initialize the backend calculator. +`createForce(self, system, data, nonbondedMethod, *args)` pre-process the force field parameters from XML, and use them to initialize the backend calculators, then wrap the calculators using a potential function and returns it. `System` and `data` are given by OpenMM's forcefield class, which store topology/atomType information (for now you need to use debug tool to access). Bear in mind that we should not break the derivative chain from the XML raw data (force field parameters) @@ -119,6 +132,7 @@ to the per-atom properties (atomic parameters). So we should do the parameter di each atom) within the returned potential function. Therefore, in `createForce`, we usually only construct the atomtype index map using the information in `data`, but do not dispatch parameters! The atomtype map will be used in potential function implicitly, to dispatch parameters. +It also provides the interface to wrap the backend calculators into potential functions, which are eventually returned to the users. Here is an example: @@ -133,7 +147,6 @@ for i in range(n_atoms): Finally, we need to bind the calculator's compute function to `self._jaxPotential`, which is the final potential function (`potential_fn`) returned to users: - ```python def potential_fn(positions, box, pairs, params): @@ -153,21 +166,24 @@ Meanwhile, if the generator needs to initialize multiple calculators (e.g. `NonB Here is a pseudo-code of the frontend module, demonstrating basic API and method ```python -from openmm import app class SimpleJAXGenerator: - def __init__(self, hamiltonian): - self.ff = hamiltonian - self.params = None - self._jaxPotential = None - init_other_attributes_if_needed + def __init__(self, ff:Hamiltonian): + self.name = "SimpleJAXGenerator" + self.ff:Hamiltonian = ff + self.fftree:ForcefieldTree = ff.fftree + self.paramtree:Dict = ff.paramtree - @staticmethod - def parseElement(element, hamiltonian): - parse_xml_element - generator = SimpleGenerator(hamiltonian, args_from_xml) - hamiltonian.registerGenerator(generator) + def extract(self): + self.paramtree[self.name] = {} + self.paramtree[self.name]["a"] = jnp.array(self.fftree.get_attrib(f"{self.name}/tag", "a")) + self.paramtree[self.name]["b"] = jnp.array(self.fftree.get_attrib(f"{self.name}/tag", "b")) + + def overwrite(self): + + self.fftree.set_attrib(f"{self.name}/tag", "a", self.paramtree[self.name]["a"]) + self.fftree.set_attrib(f"{self.name}/tag", "b", self.paramtree[self.name]["b"]) def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): generate_constraints_if_needed @@ -176,13 +192,9 @@ class SimpleJAXGenerator: self._jaxPotential = jaxPotential def getJaxPotential(self, data, **args): - return self._jaxPotential - - def renderXML(self): - # render_xml_forcefield_from_params + return self._jaxPotential - -app.parsers["SimpleJAXForce"] = SimpleJAXGenerator.parseElement +jaxGenerators["HarmonicBondForce"] = HarmonicBondJaxGenerator class Hamiltonian(app.ForceField): @@ -194,92 +206,97 @@ class Hamiltonian(app.ForceField): system = self.createSystem(topology, **args) load_constraints_from_system_if_needed # create potentials - for generator in self._generators: - potentialImpl = generator.getJaxPotential(data) - self._potentials.append(potentialImpl) - return [p for p in self._potentials] + potObj = Potential() + potObj.addOmmSystem(system) + for generator in self._jaxGenerators: + if len(jaxForces) > 0 and generator.name not in jaxForces: + continue + try: + potentialImpl = generator.getJaxPotential() + potObj.addDmffPotential(generator.name, potentialImpl) + except Exception as e: + print(e) + pass + + return potObj ``` And here is a HarmonicBond potential implement: ```python class HarmonicBondJaxGenerator: - def __init__(self, hamiltonian): - self.ff = hamiltonian - self.params = {"k": [], "length": []} - self._jaxPotential = None - self.types = [] - - def registerBondType(self, bond): - - types = self.ff._findAtomTypes(bond, 2) - # self.ff._findAtomTypes is a function implemented in OpenMM to patch - # atom types. The first argument is xml element. The second argument is - # the number of types needed to be patched. - # The return of this function is: - # [[atype1, atype2, ...], [atype3, atype4, ...], ...] - # When patching by atom types, the function would return a list with - # patched atom types. When patching by atom classes, the function would - # return a list with all the atom types patched to the class. + def __init__(self, ff:Hamiltonian): + self.name = "HarmonicBondForce" + self.ff:Hamiltonian = ff + self.fftree:ForcefieldTree = ff.fftree + self.paramtree:Dict = ff.paramtree + + def extract(self): + """ + extract forcefield paramters from ForcefieldTree. + """ + lengths = self.fftree.get_attribs(f"{self.name}/Bond", "length") + # get_attribs will return a list if attribute name is a simple string + # e.g. if you provide 'length' then return [1.0, 2.0, 3.0]; + # if attribute name is a list, e.g. ['length', 'k'] + # then return [[1.0, 1.0], [2.0, 2.0], [3.0, 3.0]] List[List[value1, value2]] + ks = self.fftree.get_attribs(f"{self.name}/Bond", "k") + self.paramtree[self.name] = {} + self.paramtree[self.name]["length"] = jnp.array(lengths) + self.paramtree[self.name]["k"] = jnp.array(ks) + + def overwrite(self): + """ + update parameters in the fftree by using paramtree of this generator. + """ + self.fftree.set_attrib(f"{self.name}/Bond", "length", + self.paramtree[self.name]["length"]) + self.fftree.set_attrib(f"{self.name}/Bond", "k", + self.paramtree[self.name]["k"]) + + def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): + """ + This method will create a potential calculation kernel. It usually should do the following: - self.types.append(types) - self.params["k"].append(float(bond["k"])) - self.params["length"].append(float(bond["length"])) # length := r0 - - @staticmethod - def parseElement(element, hamiltonian): - # Work with xml tree. Element is the node of forcefield. - # Use element.findall and element.attrib to get the - # children nodes and attributes in the node. - - generator = HarmonicBondJaxGenerator(hamiltonian) - hamiltonian.registerGenerator(generator) - for bondtype in element.findall("Bond"): - generator.registerBondType(bondtype.attrib) + 1. Match the corresponding bond parameters according to the atomic types at both ends of each bond. + + 2. Create a potential calculation kernel, and pass those mapped parameters to the kernel. + + 3. assign the jax potential to the _jaxPotential. - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): - # jax it! - for k in self.params.keys(): - self.params[k] = jnp.array(self.params[k]) - self.types = np.array(self.types) + Args: + Those args are the same as those in createSystem. + """ + + # initialize typemap + matcher = TypeMatcher(self.fftree, "HarmonicBondForce/Bond") + map_atom1, map_atom2, map_param = [], [], [] n_bonds = len(data.bonds) - # data is the data structure built by OpenMM, saving topology information of the system. - # The object maintains all the bonds, angles, dihedrals and impropers. - # And it also maintains the atomtype of each particle. - # Use data.atoms, data.bonds, data.angles, data.dihedrals, data.impropers - # to get the atom types. - map_atom1 = np.zeros(n_bonds, dtype=int) - map_atom2 = np.zeros(n_bonds, dtype=int) - map_param = np.zeros(n_bonds, dtype=int) + # build map for i in range(n_bonds): idx1 = data.bonds[i].atom1 idx2 = data.bonds[i].atom2 type1 = data.atomType[data.atoms[idx1]] type2 = data.atomType[data.atoms[idx2]] - ifFound = False - for ii in range(len(self.types)): - if (type1 in self.types[ii][0] and type2 in self.types[ii][1]) or ( - type1 in self.types[ii][1] and type2 in self.types[ii][0] - ): - map_atom1[i] = idx1 - map_atom2[i] = idx2 - map_param[i] = ii - ifFound = True - break + ifFound, ifForward, nfunc = matcher.matchGeneral([type1, type2]) if not ifFound: - raise BaseException("No parameter for bond %i - %i" % (idx1, idx2)) - - # HarmonicBondJaxForce is the backend class to build potential function + raise BaseException( + f"No parameter for bond ({idx1},{type1}) - ({idx2},{type2})" + ) + map_atom1.append(idx1) + map_atom2.append(idx2) + map_param.append(nfunc) + map_atom1 = np.array(map_atom1, dtype=int) + map_atom2 = np.array(map_atom2, dtype=int) + map_param = np.array(map_param, dtype=int) + bforce = HarmonicBondJaxForce(map_atom1, map_atom2, map_param) - # potential_fn is the function to call potential, in which the dict self.params - # is fed to harmonic bond potential function - def potential_fn(positions, box, pairs, params): - return bforce.get_energy( - positions, box, pairs, params["k"], params["length"] - ) + return bforce.get_energy(positions, box, pairs, + params[self.name]["k"], + params[self.name]["length"]) self._jaxPotential = potential_fn # self._top_data = data @@ -287,42 +304,136 @@ class HarmonicBondJaxGenerator: def getJaxPotential(self): return self._jaxPotential -# register all parsers -app.forcefield.parsers["HarmonicBondForce"] = HarmonicBondJaxGenerator.parseElement -``` - After the calculation and optimization, we need to save the optimized parameters as XML format files for the next calculation. This serialization process is implemented through the `renderXML` method. At the beginning of the `api.py` file, we provide nested helper classes called `XMLNodeInfo` and `XMLElementInfo`. In the XML file, a `` and its close tag is represented by XMLNodeInfo and the content element is controlled by `XMLElementInfo` +jaxGenerators["HarmonicBondForce"] = HarmonicBondJaxGenerator +``` -``` - - - - -``` +### 2.1.3 fftree - When we want to serialize optimized parameters from the generator to a new XML file, we first initialize a `XMLNodeInfo(name:str)` class with the potential name +We orgnize the forcefield parameters in a ForcefieldTree. This class provides four method to read and write the parameters in XML file. Once you need to develop a new generator in DMFF, the only way you access and modify the parameters is through the ForcefieldTree. ```python -finfo = XMLNodeInfo("HarmonicBondForce") -``` - If necessary, you can add attributes to this tag using the `addAttribute(name:str, value:str)` method. Then we add the inner `` tag by invoke `finfo.addElement(name:str, attrib:dict)` method. Here is an example to render `` +class ForcefieldTree(Node): + def __init__(self, tag, **attrs): -``` - def renderXML(self): - # generate xml force field file - finfo = XMLNodeInfo("HarmonicBondForce") # and <\HarmonicBondForce> - for ntype in range(len(self.types)): - binfo = {} - k1, v1 = self.typetexts[ntype][0] - k2, v2 = self.typetexts[ntype][1] - binfo[k1] = v1 - binfo[k2] = v2 - for key in self.params.keys(): - binfo[key] = "%.8f"%self.params[key][ntype] - finfo.addElement("Bond", binfo) # - return finfo + super().__init__(tag, **attrs) + + def get_nodes(self, parser:str)->List[Node]: + """ + get all nodes of a certain path + + Examples + -------- + >>> fftree.get_nodes('HarmonicBondForce/Bond') + >>> [, , ...] + + Parameters + ---------- + parser : str + a path to locate nodes + + Returns + ------- + List[Node] + a list of Node + """ + steps = parser.split("/") + val = self + for nstep, step in enumerate(steps): + name, index = step, -1 + if "[" in step: + name, index = step.split("[") + index = int(index[:-1]) + val = [c for c in val.children if c.tag == name] + if index >= 0: + val = val[index] + elif nstep < len(steps) - 1: + val = val[0] + return val + + def get_attribs(self, parser:str, attrname:Union[str, List[str]])->List[Union[value, List[value]]]: + """ + get all values of attributes of nodes which nodes matching certain path + + Examples: + --------- + >>> fftree.get_attribs('HarmonicBondForce/Bond', 'k') + >>> [2.0, 2.0, 2.0, 2.0, 2.0, ...] + >>> fftree.get_attribs('HarmonicBondForce/Bond', ['k', 'r0']) + >>> [[2.0, 1.53], [2.0, 1.53], ...] + + Parameters + ---------- + parser : str + a path to locate nodes + attrname : _type_ + attribute name or a list of attribute names of a node + + Returns + ------- + List[Union[float, str]] + a list of values of attributes + """ + sel = self.get_nodes(parser) + if isinstance(attrname, list): + ret = [] + for item in sel: + vals = [convertStr2Float(item.attrs[an]) if an in item.attrs else None for an in attrname] + ret.append(vals) + return ret + else: + attrs = [convertStr2Float(n.attrs[attrname]) if attrname in n.attrs else None for n in sel] + return attrs + + def set_node(self, parser:str, values:List[Dict[str, value]])->None: + """ + set attributes of nodes which nodes matching certain path + + Parameters + ---------- + parser : str + path to locate nodes + values : List[Dict[str, value]] + a list of Dict[str, value], where value is any type can be convert to str of a number. + + Examples + -------- + >>> fftree.set_node('HarmonicBondForce/Bond', + [{'k': 2.0, 'r0': 1.53}, + {'k': 2.0, 'r0': 1.53}]) + """ + nodes = self.get_nodes(parser) + for nit in range(len(values)): + for key in values[nit]: + nodes[nit].attrs[key] = f"{values[nit][key]}" + + def set_attrib(self, parser:str, attrname:str, values:Union[value, List[value]])->None: + """ + set ONE Attribute of nodes which nodes matching certain path + + Parameters + ---------- + parser : str + path to locate nodes + attrname : str + attribute name + values : Union[float, str, List[float, str]] + attribute value or a list of attribute values of a node + + Examples + -------- + >>> fftree.set_attrib('HarmonicBondForce/Bond', 'k', 2.0) + >>> fftree.set_attrib('HarmonicBondForce/Bond', 'k', [2.0, 2.0, 2.0, 2.0, 2.0]) + + """ + if len(values) == 0: + valdicts = [{attrname: values}] + else: + valdicts = [{attrname: i} for i in values] + self.set_node(parser, valdicts) ``` +The above source code gives clear type comments on how to use `fftree`. ## 2.2 Backend From 5b4d82e43e84a06b03bfa834bcfd66a27522b5e0 Mon Sep 17 00:00:00 2001 From: Roy-Kid Date: Mon, 11 Jul 2022 15:36:57 +0800 Subject: [PATCH 17/90] fix typo: fix typo in dev_guide --- docs/dev_guide/arch.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/dev_guide/arch.md b/docs/dev_guide/arch.md index 141bbc0dc..793a9b8b8 100644 --- a/docs/dev_guide/arch.md +++ b/docs/dev_guide/arch.md @@ -88,7 +88,7 @@ class HarmonicBondJaxGenerator: self.paramtree:Dict = ff.paramtree ``` -The name must correspond to the tag to be parsed in the XML file. In the snippet, the name of `HarmonicBondJaxGenerator` is `HarmonicBondForce` to parse the tag in the XML file and store those parameters. The `ff` is the `Hamiltonian` class, which is the top-level class of DMFF， it manages all the generators. The `fftree` is the `ForcefieldTree` class, which is the tree-like storage of ALL force field parameters. The `paramtree` is the `Dict` class, and it stores differentiable parameters of this generator. +The name must correspond to the tag to be parsed in the XML file. In the snippet, the name of `HarmonicBondJaxGenerator` is `HarmonicBondForce` to parse the tag in the XML file and store those parameters. The `ff` is the `Hamiltonian` class, which is the top-level class of DMFF and manages all the generators. The `fftree` is the `ForcefieldTree` class, which is the tree-like storage of ALL force field parameters. The `paramtree` is the `Dict` class, and it stores differentiable parameters of this generator. The generator also should implement the dual methods, `extract` and `overwrite`. `extract` method extracts the paramters needed by the generator from the `fftree` and `overwrite` method overwrites(updates) the `fftree` by using the parameters in the `paramtree`. This process will be completed using the API of `ForcefieldTree`, which will be described later. In this example, we need to get `length` and `k` from XML file and update `fftree`: @@ -310,7 +310,7 @@ jaxGenerators["HarmonicBondForce"] = HarmonicBondJaxGenerator ### 2.1.3 fftree -We orgnize the forcefield parameters in a ForcefieldTree. This class provides four method to read and write the parameters in XML file. Once you need to develop a new generator in DMFF, the only way you access and modify the parameters is through the ForcefieldTree. +We organize the forcefield parameters in a ForcefieldTree. This class provides four method to read and write the parameters in XML file. Once you need to develop a new generator in DMFF, the only way you access and modify the parameters is through the ForcefieldTree. ```python class ForcefieldTree(Node): From 3a29cadc979aeb5be41bd6f2251878bf56222ee7 Mon Sep 17 00:00:00 2001 From: KuangYu Date: Wed, 10 Aug 2022 17:22:07 +0800 Subject: [PATCH 18/90] Temprary commit before test --- dmff/api.py | 216 +-------------------------------- examples/classical/test_xml.py | 21 ++-- 2 files changed, 17 insertions(+), 220 deletions(-) mode change 100644 => 100755 examples/classical/test_xml.py diff --git a/dmff/api.py b/dmff/api.py index f874aef6c..e21e8ec19 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -86,121 +86,6 @@ def findAtomTypeTexts(attribs, num): return typetxt -class ADMPDispGenerator: - def __init__(self, hamiltonian): - self.ff = hamiltonian - self.params = { - "A": [], - "B": [], - "Q": [], - "C6": [], - "C8": [], - "C10": [] - } - self._jaxPotential = None - self.types = [] - self.ethresh = 5e-4 - self.pmax = 10 - self.name = "ADMPDisp" - - def registerAtomType(self, atom): - self.types.append(atom["type"]) - self.params["A"].append(float(atom["A"])) - self.params["B"].append(float(atom["B"])) - self.params["Q"].append(float(atom["Q"])) - self.params["C6"].append(float(atom["C6"])) - self.params["C8"].append(float(atom["C8"])) - self.params["C10"].append(float(atom["C10"])) - - @staticmethod - def parseElement(element, hamiltonian): - generator = ADMPDispGenerator(hamiltonian) - hamiltonian.registerGenerator(generator) - # covalent scales - mScales = [] - for i in range(2, 7): - mScales.append(float(element.attrib["mScale1%d" % i])) - mScales.append(1.0) - generator.params["mScales"] = mScales - for atomtype in element.findall("Atom"): - generator.registerAtomType(atomtype.attrib) - # jax it! - for k in generator.params.keys(): - generator.params[k] = jnp.array(generator.params[k]) - generator.types = np.array(generator.types) - - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, - args): - - methodMap = { - app.CutoffPeriodic: "CutoffPeriodic", - app.NoCutoff: "NoCutoff", - app.PME: "PME", - } - if nonbondedMethod not in methodMap: - raise ValueError("Illegal nonbonded method for ADMPDispForce") - if nonbondedMethod is app.CutoffPeriodic: - self.lpme = False - else: - self.lpme = True - - n_atoms = len(data.atoms) - # build index map - map_atomtype = np.zeros(n_atoms, dtype=int) - for i in range(n_atoms): - atype = data.atomType[data.atoms[i]] - map_atomtype[i] = np.where(self.types == atype)[0][0] - self.map_atomtype = map_atomtype - # build covalent map - covalent_map = build_covalent_map(data, 6) - # here box is only used to setup ewald parameters, no need to be differentiable - a, b, c = system.getDefaultPeriodicBoxVectors() - box = jnp.array([a._value, b._value, c._value]) * 10 - # get the admp calculator - rc = nonbondedCutoff.value_in_unit(unit.angstrom) - - # get calculator - if "ethresh" in args: - self.ethresh = args["ethresh"] - - Force_DispPME = ADMPDispPmeForce(box, - covalent_map, - rc, - self.ethresh, - self.pmax, - lpme=self.lpme) - self.disp_pme_force = Force_DispPME - pot_fn_lr = Force_DispPME.get_energy - pot_fn_sr = generate_pairwise_interaction(TT_damping_qq_c6_kernel, - covalent_map, - static_args={}) - - def potential_fn(positions, box, pairs, params): - mScales = params["mScales"] - a_list = (params["A"][map_atomtype] / 2625.5 - ) # kj/mol to au, as expected by TT_damping kernel - b_list = params["B"][map_atomtype] * 0.0529177249 # nm^-1 to au - q_list = params["Q"][map_atomtype] - c6_list = jnp.sqrt(params["C6"][map_atomtype] * 1e6) - c8_list = jnp.sqrt(params["C8"][map_atomtype] * 1e8) - c10_list = jnp.sqrt(params["C10"][map_atomtype] * 1e10) - c_list = jnp.vstack((c6_list, c8_list, c10_list)) - - E_sr = pot_fn_sr(positions, box, pairs, mScales, a_list, b_list, - q_list, c_list[0]) - E_lr = pot_fn_lr(positions, box, pairs, c_list.T, mScales) - return E_sr - E_lr - - self._jaxPotential = potential_fn - # self._top_data = data - - def getJaxPotential(self): - return self._jaxPotential - - -# register all parsers -# app.forcefield.parsers["ADMPDispForce"] = ADMPDispGenerator.parseElement - class ADMPDispGenerator: def __init__(self, ff): @@ -289,6 +174,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, static_args={}) def potential_fn(positions, box, pairs, params): + params = params[self.name] mScales = params["mScales"] a_list = (params["A"][map_atomtype] / 2625.5 ) # kj/mol to au, as expected by TT_damping kernel @@ -328,103 +214,6 @@ def getJaxPotential(self): jaxGenerators['ADMPDispForce'] = ADMPDispGenerator -class ADMPDispPmeGenerator: - r""" - This one computes the undamped C6/C8/C10 interactions - u = \sum_{ij} c6/r^6 + c8/r^8 + c10/r^10 - """ - def __init__(self, hamiltonian): - self.ff = hamiltonian - self.params = {"C6": [], "C8": [], "C10": []} - self._jaxPotential = None - self.types = [] - self.ethresh = 5e-4 - self.pmax = 10 - self.name = "ADMPDispPme" - - def registerAtomType(self, atom): - self.types.append(atom["type"]) - self.params["C6"].append(float(atom["C6"])) - self.params["C8"].append(float(atom["C8"])) - self.params["C10"].append(float(atom["C10"])) - - @staticmethod - def parseElement(element, hamiltonian): - generator = ADMPDispPmeGenerator(hamiltonian) - hamiltonian.registerGenerator(generator) - # covalent scales - mScales = [] - for i in range(2, 7): - mScales.append(float(element.attrib["mScale1%d" % i])) - mScales.append(1.0) - generator.params["mScales"] = mScales - for atomtype in element.findall("Atom"): - generator.registerAtomType(atomtype.attrib) - # jax it! - for k in generator.params.keys(): - generator.params[k] = jnp.array(generator.params[k]) - generator.types = np.array(generator.types) - - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, - args): - methodMap = { - app.CutoffPeriodic: "CutoffPeriodic", - app.NoCutoff: "NoCutoff", - app.PME: "PME", - } - if nonbondedMethod not in methodMap: - raise ValueError("Illegal nonbonded method for ADMPDispPmeForce") - if nonbondedMethod is app.CutoffPeriodic: - self.lpme = False - else: - self.lpme = True - - n_atoms = len(data.atoms) - # build index map - map_atomtype = np.zeros(n_atoms, dtype=int) - for i in range(n_atoms): - atype = data.atomType[data.atoms[i]] - map_atomtype[i] = np.where(self.types == atype)[0][0] - self.map_atomtype = map_atomtype - # build covalent map - covalent_map = build_covalent_map(data, 6) - - # here box is only used to setup ewald parameters, no need to be differentiable - a, b, c = system.getDefaultPeriodicBoxVectors() - box = jnp.array([a._value, b._value, c._value]) * 10 - # get the admp calculator - rc = nonbondedCutoff.value_in_unit(unit.angstrom) - - # get calculator - if "ethresh" in args: - self.ethresh = args["ethresh"] - - disp_force = ADMPDispPmeForce(box, covalent_map, rc, self.ethresh, - self.pmax, self.lpme) - self.disp_force = disp_force - pot_fn_lr = disp_force.get_energy - - def potential_fn(positions, box, pairs, params): - mScales = params["mScales"] - C6_list = params["C6"][map_atomtype] * 1e6 # to kj/mol * A**6 - C8_list = params["C8"][map_atomtype] * 1e8 - C10_list = params["C10"][map_atomtype] * 1e10 - c6_list = jnp.sqrt(C6_list) - c8_list = jnp.sqrt(C8_list) - c10_list = jnp.sqrt(C10_list) - c_list = jnp.vstack((c6_list, c8_list, c10_list)) - E_lr = pot_fn_lr(positions, box, pairs, c_list.T, mScales) - return -E_lr - - self._jaxPotential = potential_fn - # self._top_data = data - - def getJaxPotential(self): - return self._jaxPotential - - -# register all parsers -# app.forcefield.parsers["ADMPDispPmeForce"] = ADMPDispPmeGenerator.parseElement class ADMPDispPmeGenerator: r""" @@ -515,6 +304,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, pot_fn_lr = disp_force.get_energy def potential_fn(positions, box, pairs, params): + params = params[self.name] mScales = params["mScales"] C6_list = params["C6"][map_atomtype] * 1e6 # to kj/mol * A**6 C8_list = params["C8"][map_atomtype] * 1e8 @@ -2551,4 +2341,4 @@ def getJaxPotential(self): return self._jaxPotential -jaxGenerators["NonbondedForce"] = NonbondedJaxGenerator \ No newline at end of file +jaxGenerators["NonbondedForce"] = NonbondedJaxGenerator diff --git a/examples/classical/test_xml.py b/examples/classical/test_xml.py old mode 100644 new mode 100755 index 6541663b0..c95cb0429 --- a/examples/classical/test_xml.py +++ b/examples/classical/test_xml.py @@ -1,3 +1,4 @@ +#!/usr/bin/env python import openmm as mm import openmm.app as app import openmm.unit as unit @@ -6,6 +7,7 @@ import sys from dmff.api import Hamiltonian from jax import jit +import jax.numpy as jnp def forcegroupify(system): forcegroups = {} @@ -50,9 +52,11 @@ def getEnergyDecomposition(context, forcegroups): h = Hamiltonian("gaff-2.11.xml", "lig-prm.xml") - system = h.createPotential(pdb.topology, nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False) + pot = h.createPotential(pdb.topology, nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False) + params = h.getParameters() positions = pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) + positions = jnp.array(positions) box = np.array([ [10.0, 0.0, 0.0], [ 0.0, 10.0, 0.0], @@ -66,11 +70,14 @@ def getEnergyDecomposition(context, forcegroups): nbr = neighbor_list_fn.allocate(positions) pairs = nbr.idx.T - bondE = h._potentials[0] - print("Bond:", bondE(positions, box, pairs, h.getGenerators()[0].params)) + bondE = pot.dmff_potentials['HarmonicBondForce'] + print("Bond:", bondE(positions, box, pairs, params)) - angleE = h._potentials[1] - print("Angle:", angleE(positions, box, pairs, h.getGenerators()[1].params)) + angleE = pot.dmff_potentials['HarmonicAngleForce'] + print("Angle:", angleE(positions, box, pairs, params)) - dihE = h._potentials[2] - print("Torsion:", dihE(positions, box, pairs, h.getGenerators()[2].params)) + dihE = pot.dmff_potentials['PeriodicTorsionForce'] + print("Torsion:", dihE(positions, box, pairs, params)) + + nbE = pot.dmff_potentials['NonbondedForce'] + print("Nonbonded:", nbE(positions, box, pairs, params)) From 38bbe5e8fa2e1a7da22e91658b1ed34bef9c8b25 Mon Sep 17 00:00:00 2001 From: KuangYu Date: Thu, 11 Aug 2022 14:58:24 +0800 Subject: [PATCH 19/90] Debugging new api for admp --- dmff/api.py | 287 ++++++++++++++++++++++++++++++---------------------- 1 file changed, 167 insertions(+), 120 deletions(-) diff --git a/dmff/api.py b/dmff/api.py index e21e8ec19..e9ab57a9b 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -125,7 +125,11 @@ def extract(self): self.paramtree[self.name]['C10'] = jnp.array(C10) atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', f'type') - self.atomTypes = np.array(atomTypes, dtype=int).astype(str) + if type(atomTypes[0]) != str: + self.atomTypes = np.array(atomTypes, dtype=int).astype(str) + else: + self.atomTypes = np.array(atomTypes) + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): @@ -249,7 +253,10 @@ def extract(self): self.paramtree[self.name]['C10'] = jnp.array(C10) atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', f'type') - self.atomTypes = np.array(atomTypes, dtype=int).astype(str) + if type(atomTypes[0]) != str: + self.atomTypes = np.array(atomTypes, dtype=int).astype(str) + else: + self.atomTypes = np.array(atomTypes) def overwrite(self): @@ -285,6 +292,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, atype = data.atomType[data.atoms[i]] map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] self.map_atomtype = map_atomtype + # build covalent map covalent_map = build_covalent_map(data, 6) @@ -330,37 +338,43 @@ class QqTtDampingGenerator: This one calculates the tang-tonnies damping of charge-charge interaction E = \sum_ij exp(-B*r)*(1+B*r)*q_i*q_j/r """ - def __init__(self, hamiltonian): - self.ff = hamiltonian - self.params = { - "B": [], - "Q": [], - } + def __init__(self, ff): + self.ff = ff + self.fftree = ff.fftree self._jaxPotential = None - self.types = [] - self.name = "QqTtDamping" - - def registerAtomType(self, atom): - self.types.append(atom["type"]) - self.params["B"].append(float(atom["B"])) - self.params["Q"].append(float(atom["Q"])) + self.paramtree = ff.paramtree + self._jaxPotnetial = None + self.name = "QqTtDampingForce" - @staticmethod - def parseElement(element, hamiltonian): - generator = QqTtDampingGenerator(hamiltonian) - hamiltonian.registerGenerator(generator) - # covalent scales - mScales = [] - for i in range(2, 7): - mScales.append(float(element.attrib["mScale1%d" % i])) + def extract(self): + # get mscales + mScales = [self.fftree.get_attribs(f'{self.name}', f'mScale1{i}')[0] for i in range(2, 7)] mScales.append(1.0) - generator.params["mScales"] = mScales - for atomtype in element.findall("Atom"): - generator.registerAtomType(atomtype.attrib) - # jax it! - for k in generator.params.keys(): - generator.params[k] = jnp.array(generator.params[k]) - generator.types = np.array(generator.types) + self.paramtree[self.name] = {} + self.paramtree[self.name]['mScales'] = jnp.array(mScales) + # get atomtypes + atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', f'type') + if type(atomTypes[0]) != str: + self.atomTypes = np.array(atomTypes, dtype=int).astype(str) + else: + self.atomTypes = np.array(atomTypes) + # get atomic parameters + B = self.fftree.get_attribs(f'{self.name}/Atom', f'B') + Q = self.fftree.get_attribs(f'{self.name}/Atom', f'Q') + self.paramtree[self.name]['B'] = jnp.array(B) + self.paramtree[self.name]['Q'] = jnp.array(Q) + + + def overwrite(self): + + self.fftree.set_attrib(f'{self.name}', 'mScale12', [self.paramtree[self.name]['mScales'][0]]) + self.fftree.set_attrib(f'{self.name}', 'mScale13', [self.paramtree[self.name]['mScales'][1]]) + self.fftree.set_attrib(f'{self.name}', 'mScale14', [self.paramtree[self.name]['mScales'][2]]) + self.fftree.set_attrib(f'{self.name}', 'mScale15', [self.paramtree[self.name]['mScales'][3]]) + self.fftree.set_attrib(f'{self.name}', 'mScale16', [self.paramtree[self.name]['mScales'][4]]) + + self.fftree.set_attrib(f'{self.name}/Atom', 'B', self.paramtree[self.name]['B']) + self.fftree.set_attrib(f'{self.name}/Atom', 'Q', self.paramtree[self.name]['Q']) # on working def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, @@ -371,8 +385,9 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, map_atomtype = np.zeros(n_atoms, dtype=int) for i in range(n_atoms): atype = data.atomType[data.atoms[i]] - map_atomtype[i] = np.where(self.types == atype)[0][0] + map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] self.map_atomtype = map_atomtype + # build covalent map covalent_map = build_covalent_map(data, 6) @@ -381,6 +396,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, static_args={}) def potential_fn(positions, box, pairs, params): + params = params[self.name] mScales = params["mScales"] b_list = params["B"][map_atomtype] / 10 # convert to A^-1 q_list = params["Q"][map_atomtype] @@ -389,14 +405,12 @@ def potential_fn(positions, box, pairs, params): return E_sr self._jaxPotential = potential_fn - # self._top_data = data def getJaxPotential(self): return self._jaxPotential - # register all parsers -# app.forcefield.parsers["QqTtDampingForce"] = QqTtDampingGenerator.parseElement +jaxGenerators['QqTtDampingForce'] = QqTtDampingGenerator class SlaterDampingGenerator: @@ -406,41 +420,49 @@ class SlaterDampingGenerator: fn = f_tt(x, n) x = br - (2*br2 + 3*br) / (br2 + 3*br + 3) """ - def __init__(self, hamiltonian): - self.ff = hamiltonian - self.params = { - "B": [], - "C6": [], - "C8": [], - "C10": [], - } + def __init__(self, ff): + self.name = "SlaterDampingForce" + self.ff = ff + self.fftree = ff.fftree + self.paramtree = ff.paramtree self._jaxPotential = None - self.types = [] - self.name = "SlaterDamping" - - def registerAtomType(self, atom): - self.types.append(atom["type"]) - self.params["B"].append(float(atom["B"])) - self.params["C6"].append(float(atom["C6"])) - self.params["C8"].append(float(atom["C8"])) - self.params["C10"].append(float(atom["C10"])) - @staticmethod - def parseElement(element, hamiltonian): - generator = SlaterDampingGenerator(hamiltonian) - hamiltonian.registerGenerator(generator) - # covalent scales - mScales = [] - for i in range(2, 7): - mScales.append(float(element.attrib["mScale1%d" % i])) + def extract(self): + # get mscales + mScales = [self.fftree.get_attribs(f'{self.name}', f'mScale1{i}')[0] for i in range(2, 7)] mScales.append(1.0) - generator.params["mScales"] = mScales - for atomtype in element.findall("Atom"): - generator.registerAtomType(atomtype.attrib) - # jax it! - for k in generator.params.keys(): - generator.params[k] = jnp.array(generator.params[k]) - generator.types = np.array(generator.types) + self.paramtree[self.name] = {} + self.paramtree[self.name]['mScales'] = jnp.array(mScales) + # get atomtypes + atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', f'type') + if type(atomTypes[0]) != str: + self.atomTypes = np.array(atomTypes, dtype=int).astype(str) + else: + self.atomTypes = np.array(atomTypes) + # get atomic parameters + B = self.fftree.get_attribs(f'{self.name}/Atom', f'B') + C6 = self.fftree.get_attribs(f'{self.name}/Atom', f'C6') + C8 = self.fftree.get_attribs(f'{self.name}/Atom', f'C8') + C10 = self.fftree.get_attribs(f'{self.name}/Atom', f'C10') + self.paramtree[self.name]['B'] = jnp.array(B) + self.paramtree[self.name]['C6'] = jnp.array(C6) + self.paramtree[self.name]['C8'] = jnp.array(C8) + self.paramtree[self.name]['C10'] = jnp.array(C10) + + + def overwrite(self): + + self.fftree.set_attrib(f'{self.name}', 'mScale12', [self.paramtree[self.name]['mScales'][0]]) + self.fftree.set_attrib(f'{self.name}', 'mScale13', [self.paramtree[self.name]['mScales'][1]]) + self.fftree.set_attrib(f'{self.name}', 'mScale14', [self.paramtree[self.name]['mScales'][2]]) + self.fftree.set_attrib(f'{self.name}', 'mScale15', [self.paramtree[self.name]['mScales'][3]]) + self.fftree.set_attrib(f'{self.name}', 'mScale16', [self.paramtree[self.name]['mScales'][4]]) + + self.fftree.set_attrib(f'{self.name}/Atom', 'B', [self.paramtree[self.name]['B']]) + self.fftree.set_attrib(f'{self.name}/Atom', 'C6', [self.paramtree[self.name]['C6']]) + self.fftree.set_attrib(f'{self.name}/Atom', 'C8', [self.paramtree[self.name]['C8']]) + self.fftree.set_attrib(f'{self.name}/Atom', 'C10', [self.paramtree[self.name]['C10']]) + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): @@ -450,7 +472,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, map_atomtype = np.zeros(n_atoms, dtype=int) for i in range(n_atoms): atype = data.atomType[data.atoms[i]] - map_atomtype[i] = np.where(self.types == atype)[0][0] + map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] self.map_atomtype = map_atomtype # build covalent map covalent_map = build_covalent_map(data, 6) @@ -461,6 +483,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, static_args={}) def potential_fn(positions, box, pairs, params): + params = params[self.name] mScales = params["mScales"] b_list = params["B"][map_atomtype] / 10 # convert to A^-1 c6_list = jnp.sqrt(params["C6"][map_atomtype] * @@ -477,8 +500,8 @@ def potential_fn(positions, box, pairs, params): def getJaxPotential(self): return self._jaxPotential +jaxGenerators['SlaterDampingForce'] = SlaterDampingGenerator -# app.forcefield.parsers["SlaterDampingForce"] = SlaterDampingGenerator.parseElement class SlaterExGenerator: @@ -486,37 +509,44 @@ class SlaterExGenerator: This one computes the Slater-ISA type exchange interaction u = \sum_ij A * (1/3*(Br)^2 + Br + 1) """ - def __init__(self, hamiltonian): - self.ff = hamiltonian - self.params = { - "A": [], - "B": [], - } + def __init__(self, ff): + self.name = "SlaterExForce" + self.ff = ff + self.fftree = ff.fftree + self.paramtree = ff.paramtree self._jaxPotential = None - self.types = [] - self.name = "SlaterEx" - def registerAtomType(self, atom): - self.types.append(atom["type"]) - self.params["A"].append(float(atom["A"])) - self.params["B"].append(float(atom["B"])) - @staticmethod - def parseElement(element, hamiltonian): - generator = SlaterExGenerator(hamiltonian) - hamiltonian.registerGenerator(generator) - # covalent scales - mScales = [] - for i in range(2, 7): - mScales.append(float(element.attrib["mScale1%d" % i])) + def extract(self): + # get mscales + mScales = [self.fftree.get_attribs(f'{self.name}', f'mScale1{i}')[0] for i in range(2, 7)] mScales.append(1.0) - generator.params["mScales"] = mScales - for atomtype in element.findall("Atom"): - generator.registerAtomType(atomtype.attrib) - # jax it! - for k in generator.params.keys(): - generator.params[k] = jnp.array(generator.params[k]) - generator.types = np.array(generator.types) + self.paramtree[self.name] = {} + self.paramtree[self.name]['mScales'] = jnp.array(mScales) + # get atomtypes + atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', f'type') + if type(atomTypes[0]) != str: + self.atomTypes = np.array(atomTypes, dtype=int).astype(str) + else: + self.atomTypes = np.array(atomTypes) + # get atomic parameters + A = self.fftree.get_attribs(f'{self.name}/Atom', f'A') + B = self.fftree.get_attribs(f'{self.name}/Atom', f'B') + self.paramtree[self.name]['A'] = jnp.array(A) + self.paramtree[self.name]['B'] = jnp.array(B) + + + def overwrite(self): + + self.fftree.set_attrib(f'{self.name}', 'mScale12', [self.paramtree[self.name]['mScales'][0]]) + self.fftree.set_attrib(f'{self.name}', 'mScale13', [self.paramtree[self.name]['mScales'][1]]) + self.fftree.set_attrib(f'{self.name}', 'mScale14', [self.paramtree[self.name]['mScales'][2]]) + self.fftree.set_attrib(f'{self.name}', 'mScale15', [self.paramtree[self.name]['mScales'][3]]) + self.fftree.set_attrib(f'{self.name}', 'mScale16', [self.paramtree[self.name]['mScales'][4]]) + + self.fftree.set_attrib(f'{self.name}/Atom', 'A', [self.paramtree[self.name]['A']]) + self.fftree.set_attrib(f'{self.name}/Atom', 'B', [self.paramtree[self.name]['B']]) + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): @@ -526,7 +556,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, map_atomtype = np.zeros(n_atoms, dtype=int) for i in range(n_atoms): atype = data.atomType[data.atoms[i]] - map_atomtype[i] = np.where(self.types == atype)[0][0] + map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] self.map_atomtype = map_atomtype # build covalent map covalent_map = build_covalent_map(data, 6) @@ -536,6 +566,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, static_args={}) def potential_fn(positions, box, pairs, params): + params = params[self.name] mScales = params["mScales"] a_list = params["A"][map_atomtype] b_list = params["B"][map_atomtype] / 10 # nm^-1 to A^-1 @@ -549,40 +580,40 @@ def getJaxPotential(self): return self._jaxPotential -# app.forcefield.parsers["SlaterExForce"] = SlaterExGenerator.parseElement +jaxGenerators["SlaterExForce"] = SlaterExGenerator # Here are all the short range "charge penetration" terms # They all have the exchange form class SlaterSrEsGenerator(SlaterExGenerator): - def __init__(self): - super().__init__(self) - self.name = "SlaterSrEs" + def __init__(self, ff): + super().__init__(ff) + self.name = "SlaterSrEsForce" class SlaterSrPolGenerator(SlaterExGenerator): - def __init__(self): - super().__init__(self) - self.name = "SlaterSrPol" + def __init__(self, ff): + super().__init__(ff) + self.name = "SlaterSrPolForce" class SlaterSrDispGenerator(SlaterExGenerator): - def __init__(self): - super().__init__(self) - self.name = "SlaterSrDisp" + def __init__(self, ff): + super().__init__(ff) + self.name = "SlaterSrDispForce" class SlaterDhfGenerator(SlaterExGenerator): - def __init__(self): - super().__init__(self) - self.name = "SlaterDhf" + def __init__(self, ff): + super().__init__(ff) + self.name = "SlaterDhfForce" # register all parsers -# app.forcefield.parsers["SlaterSrEsForce"] = SlaterSrEsGenerator.parseElement -# app.forcefield.parsers["SlaterSrPolForce"] = SlaterSrPolGenerator.parseElement -# app.forcefield.parsers["SlaterSrDispForce"] = SlaterSrDispGenerator.parseElement -# app.forcefield.parsers["SlaterDhfForce"] = SlaterDhfGenerator.parseElement +jaxGenerators["SlaterSrEsForce"] = SlaterSrEsGenerator +jaxGenerators["SlaterSrPolForce"] = SlaterSrPolGenerator +jaxGenerators["SlaterSrDispForce"] = SlaterSrDispGenerator +jaxGenerators["SlaterDhfForce"] = SlaterDhfGenerator class ADMPPmeGenerator: @@ -1093,7 +1124,10 @@ def extract(self): self.lpol = False atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', 'type') - self.atomTypes = np.array(atomTypes, dtype=int).astype(str) + if type(atomTypes[0]) != str: + self.atomTypes = np.array(atomTypes, dtype=int).astype(str) + else: + self.atomTypes = np.array(atomTypes) kx = self.fftree.get_attribs(f'{self.name}/Atom', 'kx') ky = self.fftree.get_attribs(f'{self.name}/Atom', 'ky') kz = self.fftree.get_attribs(f'{self.name}/Atom', 'kz') @@ -1119,13 +1153,25 @@ def extract(self): qYZ = self.fftree.get_attribs(f'{self.name}/Atom', 'qYZ') # assume that polarize tag match the per atom type + # pol_XX = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityXX') + # pol_YY = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityYY') + # pol_ZZ = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityZZ') + # thole_0 = self.fftree.get_attribs(f'{self.name}/Polarize', 'thole') polarizabilityXX = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityXX') polarizabilityYY = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityYY') polarizabilityZZ = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityZZ') thole = self.fftree.get_attribs(f'{self.name}/Polarize', 'thole') + polarize_types = self.fftree.get_attribs(f'{self.name}/Polarize', 'type') + if type(polarize_types[0]) != str: + polarize_types = np.array(polarize_types, dtype=int).astype(str) + else: + polarize_types = np.array(polarize_types) + self.polarize_types = polarize_types n_atoms = len(atomTypes) - assert n_atoms == len(polarizabilityXX), "Number of polarizabilityXX does not match number of atoms!" + + + # assert n_atoms == len(polarizabilityXX), "Number of polarizabilityXX does not match number of atoms!" # map atom multipole moments if self.lmax == 0: @@ -1169,6 +1215,7 @@ def extract(self): pol = None tholes = None + def overwrite(self): self.fftree.set_attrib(f'{self.name}', 'mScale12', [self.paramtree[self.name]['mScales'][0]]) @@ -1213,9 +1260,6 @@ def overwrite(self): self.fftree.set_attrib(f'{self.name}/Polarize', 'thole', self.paramtree[self.name]['tholes']) - - - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): @@ -1233,11 +1277,14 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, n_atoms = len(data.atoms) map_atomtype = np.zeros(n_atoms, dtype=int) + map_poltype = np.zeros(n_atoms, dtype=int) for i in range(n_atoms): atype = data.atomType[data.atoms[i]] # convert str to int to match atomTypes map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] + map_poltype[i] = np.where(self.polarize_types == atype)[0][0] self.map_atomtype = map_atomtype + self.map_poltype = map_poltype # here box is only used to setup ewald parameters, no need to be differentiable a, b, c = system.getDefaultPeriodicBoxVectors() @@ -1472,8 +1519,8 @@ def potential_fn(positions, box, pairs, params): if self.lpol: pScales = params["pScales"] dScales = params["dScales"] - pol = params["pol"][map_atomtype] - tholes = params["tholes"][map_atomtype] + pol = params["pol"][map_poltype] + tholes = params["tholes"][map_poltype] return pme_force.get_energy( positions, From fc9ad93f9b973c585f5a22428e101685c1ec1b28 Mon Sep 17 00:00:00 2001 From: KuangYu Date: Thu, 11 Aug 2022 15:48:58 +0800 Subject: [PATCH 20/90] peg system benchmark checked out --- dmff/api.py | 465 ---------------------------------------------------- 1 file changed, 465 deletions(-) diff --git a/dmff/api.py b/dmff/api.py index e9ab57a9b..8fa2dc523 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -616,471 +616,6 @@ def __init__(self, ff): jaxGenerators["SlaterDhfForce"] = SlaterDhfGenerator -class ADMPPmeGenerator: - def __init__(self, hamiltonian): - self.ff = hamiltonian - self.kStrings = { - "kz": [], - "kx": [], - "ky": [], - } - self._input_params = { - "c0": [], - "dX": [], - "dY": [], - "dZ": [], - "qXX": [], - "qXY": [], - "qYY": [], - "qXZ": [], - "qYZ": [], - "qZZ": [], - "oXXX": [], - "oXXY": [], - "oXYY": [], - "oYYY": [], - "oXXZ": [], - "oXYZ": [], - "oYYZ": [], - "oXZZ": [], - "oYZZ": [], - "oZZZ": [], - "thole": [], - "polarizabilityXX": [], - "polarizabilityYY": [], - "polarizabilityZZ": [], - } - self.params = { - "mScales": [], - "pScales": [], - "dScales": [], - } - # if more or optional input params - # self._input_params = defaultDict(list) - self._jaxPotential = None - self.types = [] - self.ethresh = 5e-4 - self.step_pol = None - self.lpol = False - self.ref_dip = "" - self.name = "ADMPPme" - - def registerAtomType(self, atom: dict): - - self.types.append(atom.pop("type")) - - kStrings = ["kz", "kx", "ky"] - for kString in kStrings: - if kString in atom: - self.kStrings[kString].append(atom.pop(kString)) - else: - self.kStrings[kString].append("0") - - for k, v in atom.items(): - self._input_params[k].append(float(v)) - - @staticmethod - def parseElement(element, hamiltonian): - r"""parse admp related parameters in XML file - - example: - - - - - - - - - - - - - - - """ - - generator = ADMPPmeGenerator(hamiltonian) - generator.lmax = int(element.attrib.get("lmax")) - generator.defaultTholeWidth = 5 - - hamiltonian.registerGenerator(generator) - - for i in range(2, 7): - generator.params["mScales"].append( - float(element.attrib["mScale1%d" % i])) - generator.params["pScales"].append( - float(element.attrib["pScale1%d" % i])) - generator.params["dScales"].append( - float(element.attrib["dScale1%d" % i])) - - # make sure the last digit is 1.0 - generator.params["mScales"].append(1.0) - generator.params["pScales"].append(1.0) - generator.params["dScales"].append(1.0) - - if element.findall("Polarize"): - generator.lpol = True - else: - generator.lpol = False - - for atomType in element.findall("Atom"): - atomAttrib = atomType.attrib - # if not set - atomAttrib.update({ - "polarizabilityXX": 0, - "polarizabilityYY": 0, - "polarizabilityZZ": 0 - }) - for polarInfo in element.findall("Polarize"): - polarAttrib = polarInfo.attrib - if polarInfo.attrib["type"] == atomAttrib["type"]: - # cover default - atomAttrib.update(polarAttrib) - break - generator.registerAtomType(atomAttrib) - - for k in generator._input_params.keys(): - generator._input_params[k] = jnp.array(generator._input_params[k]) - generator.types = np.array(generator.types) - - n_atoms = len(element.findall("Atom")) - generator.n_atoms = n_atoms - - # map atom multipole moments - if generator.lmax == 0: - n_mtps = 1 - elif generator.lmax == 1: - n_mtps = 4 - elif generator.lmax == 2: - n_mtps = 10 - Q = np.zeros((n_atoms, n_mtps)) - - Q[:, 0] = generator._input_params["c0"] - if generator.lmax >= 1: - Q[:, 1] = generator._input_params["dX"] * 10 - Q[:, 2] = generator._input_params["dY"] * 10 - Q[:, 3] = generator._input_params["dZ"] * 10 - if generator.lmax >= 2: - Q[:, 4] = generator._input_params["qXX"] * 300 - Q[:, 5] = generator._input_params["qYY"] * 300 - Q[:, 6] = generator._input_params["qZZ"] * 300 - Q[:, 7] = generator._input_params["qXY"] * 300 - Q[:, 8] = generator._input_params["qXZ"] * 300 - Q[:, 9] = generator._input_params["qYZ"] * 300 - - # add all differentiable params to self.params - Q_local = convert_cart2harm(Q, generator.lmax) - generator.params["Q_local"] = Q_local - - if generator.lpol: - pol = jnp.vstack(( - generator._input_params["polarizabilityXX"], - generator._input_params["polarizabilityYY"], - generator._input_params["polarizabilityZZ"], - )).T - pol = 1000 * jnp.mean(pol, axis=1) - tholes = jnp.array(generator._input_params["thole"]) - generator.params["pol"] = pol - generator.params["tholes"] = tholes - else: - pol = None - tholes = None - - # generator.params[''] - for k in generator.params.keys(): - generator.params[k] = jnp.array(generator.params[k]) - - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, - args): - - methodMap = { - app.CutoffPeriodic: "CutoffPeriodic", - app.NoCutoff: "NoCutoff", - app.PME: "PME", - } - if nonbondedMethod not in methodMap: - raise ValueError("Illegal nonbonded method for ADMPPmeForce") - if nonbondedMethod is app.CutoffPeriodic: - self.lpme = False - else: - self.lpme = True - - n_atoms = len(data.atoms) - map_atomtype = np.zeros(n_atoms, dtype=int) - - for i in range(n_atoms): - atype = data.atomType[data.atoms[i]] - map_atomtype[i] = np.where(self.types == atype)[0][0] - self.map_atomtype = map_atomtype - - # here box is only used to setup ewald parameters, no need to be differentiable - a, b, c = system.getDefaultPeriodicBoxVectors() - box = jnp.array([a._value, b._value, c._value]) * 10 - - # get the admp calculator - rc = nonbondedCutoff.value_in_unit(unit.angstrom) - - # build covalent map - covalent_map = build_covalent_map(data, 6) - - # build intra-molecule axis - # the following code is the direct transplant of forcefield.py in openmm 7.4.0 - - if self.lmax > 0: - - # setting up axis_indices and axis_type - ZThenX = 0 - Bisector = 1 - ZBisect = 2 - ThreeFold = 3 - ZOnly = 4 # typo fix - NoAxisType = 5 - LastAxisTypeIndex = 6 - - self.axis_types = [] - self.axis_indices = [] - for i_atom in range(n_atoms): - atom = data.atoms[i_atom] - t = data.atomType[atom] - # if t is in type list? - if t in self.types: - itypes = np.where(self.types == t)[0] - hit = 0 - # try to assign multipole parameters via only 1-2 connected atoms - for itype in itypes: - if hit != 0: - break - kz = int(self.kStrings["kz"][itype]) - kx = int(self.kStrings["kx"][itype]) - ky = int(self.kStrings["ky"][itype]) - neighbors = np.where(covalent_map[i_atom] == 1)[0] - zaxis = -1 - xaxis = -1 - yaxis = -1 - for z_index in neighbors: - if hit != 0: - break - z_type = int(data.atomType[data.atoms[z_index]]) - if z_type == abs( - kz - ): # find the z atom, start searching for x - for x_index in neighbors: - if x_index == z_index or hit != 0: - continue - x_type = int( - data.atomType[data.atoms[x_index]]) - if x_type == abs( - kx - ): # find the x atom, start searching for y - if ky == 0: - zaxis = z_index - xaxis = x_index - # cannot ditinguish x and z? use the smaller index for z, and the larger index for x - if x_type == z_type and xaxis < zaxis: - swap = z_axis - z_axis = x_axis - x_axis = swap - # otherwise, try to see if we can find an even smaller index for x? - else: - for x_index in neighbors: - x_type1 = int( - data.atomType[ - data. - atoms[x_index]]) - if (x_type1 == abs(kx) and - x_index != z_index - and - x_index < xaxis): - xaxis = x_index - hit = 1 # hit, finish matching - matched_itype = itype - else: - for y_index in neighbors: - if (y_index == z_index - or y_index == x_index - or hit != 0): - continue - y_type = int(data.atomType[ - data.atoms[y_index]]) - if y_type == abs(ky): - zaxis = z_index - xaxis = x_index - yaxis = y_index - hit = 2 - matched_itype = itype - # assign multipole parameters via 1-2 and 1-3 connected atoms - for itype in itypes: - if hit != 0: - break - kz = int(self.kStrings["kz"][itype]) - kx = int(self.kStrings["kx"][itype]) - ky = int(self.kStrings["ky"][itype]) - neighbors_1st = np.where(covalent_map[i_atom] == 1)[0] - neighbors_2nd = np.where(covalent_map[i_atom] == 2)[0] - zaxis = -1 - xaxis = -1 - yaxis = -1 - for z_index in neighbors_1st: - if hit != 0: - break - z_type = int(data.atomType[data.atoms[z_index]]) - if z_type == abs(kz): - for x_index in neighbors_2nd: - if x_index == z_index or hit != 0: - continue - x_type = int( - data.atomType[data.atoms[x_index]]) - # we ask x to be in 2'nd neighbor, and x is z's neighbor - if (x_type == abs(kx) - and covalent_map[z_index, - x_index] == 1): - if ky == 0: - zaxis = z_index - xaxis = x_index - # select smallest x index - for x_index in neighbors_2nd: - x_type1 = int(data.atomType[ - data.atoms[x_index]]) - if (x_type1 == abs(kx) - and x_index != z_index - and - covalent_map[x_index, - z_index] - == 1 - and x_index < xaxis): - xaxis = x_index - hit = 3 - matched_itype = itype - else: - for y_index in neighbors_2nd: - if (y_index == z_index - or y_index == x_index - or hit != 0): - continue - y_type = int(data.atomType[ - data.atoms[y_index]]) - if (y_type == abs(ky) and - covalent_map[y_index, - z_index] - == 1): - zaxis = z_index - xaxis = x_index - yaxis = y_index - hit = 4 - matched_itype = itype - # assign multipole parameters via only a z-defining atom - for itype in itypes: - if hit != 0: - break - kz = int(self.kStrings["kz"][itype]) - kx = int(self.kStrings["kx"][itype]) - zaxis = -1 - xaxis = -1 - yaxis = -1 - neighbors = np.where(covalent_map[i_atom] == 1)[0] - for z_index in neighbors: - if hit != 0: - break - z_type = int(data.atomType[data.atoms[z_index]]) - if kx == 0 and z_type == abs(kz): - zaxis = z_index - hit = 5 - matched_itype = itype - # assign multipole parameters via no connected atoms - for itype in itypes: - if hit != 0: - break - kz = int(self.kStrings["kz"][itype]) - zaxis = -1 - xaxis = -1 - yaxis = -1 - if kz == 0: - hit = 6 - matched_itype = itype - # add particle if there was a hit - if hit != 0: - map_atomtype[i_atom] = matched_itype - self.axis_indices.append([zaxis, xaxis, yaxis]) - - kz = int(self.kStrings["kz"][matched_itype]) - kx = int(self.kStrings["kx"][matched_itype]) - ky = int(self.kStrings["ky"][matched_itype]) - axisType = ZThenX - if kz == 0: - axisType = NoAxisType - if kz != 0 and kx == 0: - axisType = ZOnly - if kz < 0 or kx < 0: - axisType = Bisector - if kx < 0 and ky < 0: - axisType = ZBisect - if kz < 0 and kx < 0 and ky < 0: - axisType = ThreeFold - self.axis_types.append(axisType) - - else: - sys.exit("Atom %d not matched in forcefield!" % i_atom) - - else: - sys.exit("Atom %d not matched in forcefield!" % i_atom) - self.axis_indices = np.array(self.axis_indices) - self.axis_types = np.array(self.axis_types) - else: - self.axis_types = None - self.axis_indices = None - - if "ethresh" in args: - self.ethresh = args["ethresh"] - if "step_pol" in args: - self.step_pol = args["step_pol"] - - pme_force = ADMPPmeForce(box, self.axis_types, self.axis_indices, - covalent_map, rc, self.ethresh, self.lmax, - self.lpol, self.lpme, self.step_pol) - self.pme_force = pme_force - - def potential_fn(positions, box, pairs, params): - - mScales = params["mScales"] - Q_local = params["Q_local"][map_atomtype] - if self.lpol: - pScales = params["pScales"] - dScales = params["dScales"] - pol = params["pol"][map_atomtype] - tholes = params["tholes"][map_atomtype] - - return pme_force.get_energy( - positions, - box, - pairs, - Q_local, - pol, - tholes, - mScales, - pScales, - dScales, - pme_force.U_ind, - ) - else: - return pme_force.get_energy(positions, box, pairs, Q_local, - mScales) - - self._jaxPotential = potential_fn - - def getJaxPotential(self): - return self._jaxPotential - class ADMPPmeGenerator: def __init__(self, ff): From d39df34a9f1e9d8707d4dec7d5b2aedc3e348cc5 Mon Sep 17 00:00:00 2001 From: KuangYu Date: Fri, 12 Aug 2022 11:12:34 +0800 Subject: [PATCH 21/90] Update examples --- dmff/api.py | 27 +- .../fluctuated_leading_term_waterff/run.py | 28 +- examples/openmm_api/dipole_1024 | 3072 ---------------- examples/openmm_api/forcefield.xml | 42 - examples/openmm_api/ref_out | 2 - examples/openmm_api/residues.xml | 6 - examples/openmm_api/run.py | 49 - examples/openmm_api/water1024.pdb | 3075 ----------------- examples/openmm_api/waterbox_31ang.pdb | 2994 ---------------- examples/peg_slater_isa/calc_energy_comps.py | 177 +- examples/peg_slater_isa/check.py | 192 +- examples/peg_slater_isa/fit.py | 164 +- .../{params.0.pickle => params.1.pickle} | Bin 1418 -> 1410 bytes examples/peg_slater_isa/params.pickle | Bin 0 -> 1410 bytes examples/peg_slater_isa/remove_lr.py | 104 +- examples/water_1024/mpidwater.xml | 46 - examples/water_1024/ref_out | 6 - examples/water_1024/run.py | 136 - examples/water_1024/water1024.pdb | 3075 ----------------- examples/water_1024/waterbox_31ang.pdb | 2994 ---------------- examples/water_dimer/fullpol.xml | 46 - examples/water_dimer/ref_out | 15 - examples/water_dimer/run_admp.py | 190 - examples/water_fullpol/monopole_nonpol/run.py | 6 +- .../water_fullpol/monopole_polarizable/run.py | 6 +- .../water_fullpol/quadrupole_nonpol/run.py | 10 +- .../water_fullpol/quadrupole_nonpol/test.py | 12 +- examples/water_fullpol/run.py | 23 +- examples/water_pol_1024/dipole_1024 | 3072 ---------------- examples/water_pol_1024/dipole_2 | 6 - examples/water_pol_1024/forcefield.xml | 44 - examples/water_pol_1024/mpidwater.xml | 46 - examples/water_pol_1024/ref_out | 3073 ---------------- examples/water_pol_1024/run.py | 154 - examples/water_pol_1024/water1024.pdb | 3075 ----------------- examples/water_pol_1024/water2.pdb | 9 - examples/water_pol_1024/waterbox_31ang.pdb | 2994 ---------------- 37 files changed, 378 insertions(+), 28592 deletions(-) delete mode 100644 examples/openmm_api/dipole_1024 delete mode 100644 examples/openmm_api/forcefield.xml delete mode 100644 examples/openmm_api/ref_out delete mode 100644 examples/openmm_api/residues.xml delete mode 100755 examples/openmm_api/run.py delete mode 100644 examples/openmm_api/water1024.pdb delete mode 100644 examples/openmm_api/waterbox_31ang.pdb rename examples/peg_slater_isa/{params.0.pickle => params.1.pickle} (89%) create mode 100644 examples/peg_slater_isa/params.pickle delete mode 100644 examples/water_1024/mpidwater.xml delete mode 100644 examples/water_1024/ref_out delete mode 100755 examples/water_1024/run.py delete mode 100644 examples/water_1024/water1024.pdb delete mode 100644 examples/water_1024/waterbox_31ang.pdb delete mode 100644 examples/water_dimer/fullpol.xml delete mode 100644 examples/water_dimer/ref_out delete mode 100755 examples/water_dimer/run_admp.py delete mode 100644 examples/water_pol_1024/dipole_1024 delete mode 100644 examples/water_pol_1024/dipole_2 delete mode 100644 examples/water_pol_1024/forcefield.xml delete mode 100644 examples/water_pol_1024/mpidwater.xml delete mode 100644 examples/water_pol_1024/ref_out delete mode 100755 examples/water_pol_1024/run.py delete mode 100644 examples/water_pol_1024/water1024.pdb delete mode 100644 examples/water_pol_1024/water2.pdb delete mode 100644 examples/water_pol_1024/waterbox_31ang.pdb diff --git a/dmff/api.py b/dmff/api.py index 8fa2dc523..61be04aa9 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -692,16 +692,17 @@ def extract(self): # pol_YY = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityYY') # pol_ZZ = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityZZ') # thole_0 = self.fftree.get_attribs(f'{self.name}/Polarize', 'thole') - polarizabilityXX = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityXX') - polarizabilityYY = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityYY') - polarizabilityZZ = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityZZ') - thole = self.fftree.get_attribs(f'{self.name}/Polarize', 'thole') - polarize_types = self.fftree.get_attribs(f'{self.name}/Polarize', 'type') - if type(polarize_types[0]) != str: - polarize_types = np.array(polarize_types, dtype=int).astype(str) - else: - polarize_types = np.array(polarize_types) - self.polarize_types = polarize_types + if self.lpol: + polarizabilityXX = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityXX') + polarizabilityYY = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityYY') + polarizabilityZZ = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityZZ') + thole = self.fftree.get_attribs(f'{self.name}/Polarize', 'thole') + polarize_types = self.fftree.get_attribs(f'{self.name}/Polarize', 'type') + if type(polarize_types[0]) != str: + polarize_types = np.array(polarize_types, dtype=int).astype(str) + else: + polarize_types = np.array(polarize_types) + self.polarize_types = polarize_types n_atoms = len(atomTypes) @@ -817,9 +818,11 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, for i in range(n_atoms): atype = data.atomType[data.atoms[i]] # convert str to int to match atomTypes map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] - map_poltype[i] = np.where(self.polarize_types == atype)[0][0] + if self.lpol: + map_poltype[i] = np.where(self.polarize_types == atype)[0][0] self.map_atomtype = map_atomtype - self.map_poltype = map_poltype + if self.lpol: + self.map_poltype = map_poltype # here box is only used to setup ewald parameters, no need to be differentiable a, b, c = system.getDefaultPeriodicBoxVectors() diff --git a/examples/fluctuated_leading_term_waterff/run.py b/examples/fluctuated_leading_term_waterff/run.py index b3c93423a..6a2c0886a 100755 --- a/examples/fluctuated_leading_term_waterff/run.py +++ b/examples/fluctuated_leading_term_waterff/run.py @@ -51,24 +51,26 @@ def compute_leading_terms(positions,box): def generate_calculator(pot_disp, pot_pme, pot_sr, disp_generator, pme_generator): def admp_calculator(positions, box, pairs): + params_pme = pme_generator.paramtree['ADMPPmeForce'] + params_disp = disp_generator.paramtree['ADMPDispForce'] c0, c6_list = compute_leading_terms(positions,box) # compute fluctuated leading terms - Q_local = pme_generator.params["Q_local"][pme_generator.map_atomtype] + Q_local = params_pme["Q_local"][pme_generator.map_atomtype] Q_local = Q_local.at[:,0].set(c0) # change fixed charge into fluctuated one - pol=pme_generator.params["pol"][pme_generator.map_atomtype] - tholes=pme_generator.params["tholes"][pme_generator.map_atomtype] - c8_list = jnp.sqrt(disp_generator.params["C8"][disp_generator.map_atomtype]*1e8) - c10_list = jnp.sqrt(disp_generator.params["C10"][disp_generator.map_atomtype]*1e10) + pol = params_pme["pol"][pme_generator.map_atomtype] + tholes = params_pme["tholes"][pme_generator.map_atomtype] + c8_list = jnp.sqrt(params_disp["C8"][disp_generator.map_atomtype]*1e8) + c10_list = jnp.sqrt(params_disp["C10"][disp_generator.map_atomtype]*1e10) c_list = jnp.vstack((c6_list, c8_list, c10_list)) covalent_map = disp_generator.disp_pme_force.covalent_map - a_list = (disp_generator.params["A"][disp_generator.map_atomtype] / 2625.5) - b_list=disp_generator.params["B"][disp_generator.map_atomtype] * 0.0529177249 - q_list = disp_generator.params["Q"][disp_generator.map_atomtype] + a_list = (params_disp["A"][disp_generator.map_atomtype] / 2625.5) + b_list = params_disp["B"][disp_generator.map_atomtype] * 0.0529177249 + q_list = params_disp["Q"][disp_generator.map_atomtype] E_pme = pme_generator.pme_force.get_energy( - positions, box, pairs, Q_local, pol, tholes, pme_generator.params["mScales"], pme_generator.params["pScales"], pme_generator.params["dScales"] + positions, box, pairs, Q_local, pol, tholes, params_pme["mScales"], params_pme["pScales"], params_pme["dScales"] ) - E_disp = disp_generator.disp_pme_force.get_energy(positions, box, pairs, c_list.T, disp_generator.params["mScales"]) - E_sr = pot_sr(positions, box, pairs, disp_generator.params["mScales"], a_list, b_list, q_list, c_list[0]) + E_disp = disp_generator.disp_pme_force.get_energy(positions, box, pairs, c_list.T, params_disp["mScales"]) + E_sr = pot_sr(positions, box, pairs, params_disp["mScales"], a_list, b_list, q_list, c_list[0]) return E_pme + E_sr - E_disp return jit(value_and_grad(admp_calculator,argnums=(0))) @@ -81,7 +83,9 @@ def admp_calculator(positions, box, pairs): # generator stores all force field parameters disp_generator, pme_generator = H.getGenerators() - pot_disp, pot_pme = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, step_pol=5) + pots = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, step_pol=5) + pot_disp = pots.dmff_potentials['ADMPDispForce'] + pot_pme = pots.dmff_potentials['ADMPPmeForce'] pot_sr = generate_pairwise_interaction(TT_damping_qq_c6_kernel, disp_generator.disp_pme_force.covalent_map, static_args={}) # construct inputs diff --git a/examples/openmm_api/dipole_1024 b/examples/openmm_api/dipole_1024 deleted file mode 100644 index e1de509e9..000000000 --- a/examples/openmm_api/dipole_1024 +++ /dev/null @@ -1,3072 +0,0 @@ --9.78037e-05 -0.0102743 -0.00835381 -0 0 0 -0 0 0 -0.0016815 0.00104498 0.00955635 -0 0 0 -0 0 0 -0.0104807 0.0153637 -0.00934142 -0 0 0 -0 0 0 -0.00268184 0.00663563 -0.00085569 -0 0 0 -0 0 0 -0.000439397 0.0120955 -0.00798317 -0 0 0 -0 0 0 -0.00757021 0.00274864 -0.00405105 -0 0 0 -0 0 0 --0.00374424 -0.00805664 0.00310999 -0 0 0 -0 0 0 -0.00300064 0.00103427 -0.00607688 -0 0 0 -0 0 0 --0.00513748 0.00259173 0.0138984 -0 0 0 -0 0 0 -0.00611206 0.00178956 0.00330758 -0 0 0 -0 0 0 -0.00309779 -0.0123237 -0.00151633 -0 0 0 -0 0 0 -0.0112893 -0.000925505 -0.00345641 -0 0 0 -0 0 0 --0.00823225 0.00481008 -0.00517028 -0 0 0 -0 0 0 -0.0105862 -0.0173504 0.00505209 -0 0 0 -0 0 0 -0.00507972 0.00427566 0.00207499 -0 0 0 -0 0 0 --0.0160562 -0.00375995 -0.000162321 -0 0 0 -0 0 0 --0.00232523 0.00223238 -0.00650886 -0 0 0 -0 0 0 -0.00907927 0.00168353 -0.00335751 -0 0 0 -0 0 0 -0.000391106 -0.00560563 0.0039132 -0 0 0 -0 0 0 --0.00129292 -0.0139697 -0.0130065 -0 0 0 -0 0 0 -0.00253837 -0.0116289 -0.00520366 -0 0 0 -0 0 0 --0.00331825 -0.00396823 -0.00218062 -0 0 0 -0 0 0 -0.0009465 -0.00202349 -0.00330577 -0 0 0 -0 0 0 --0.0110558 -0.000308164 -0.00228239 -0 0 0 -0 0 0 -0.0124406 -0.00204707 -0.00693733 -0 0 0 -0 0 0 --0.00173319 -0.00331657 0.00166376 -0 0 0 -0 0 0 --0.00273922 0.00197408 -0.00392151 -0 0 0 -0 0 0 --0.00667702 0.00334124 -0.0126923 -0 0 0 -0 0 0 -0.00498793 0.00726738 0.00236643 -0 0 0 -0 0 0 --0.0100955 -0.0112588 0.0042185 -0 0 0 -0 0 0 -0.0026019 0.000417779 -0.00626278 -0 0 0 -0 0 0 -0.00249888 -0.00228331 0.00721147 -0 0 0 -0 0 0 -0.00445673 0.000574593 -0.00796422 -0 0 0 -0 0 0 --0.000312778 3.41629e-05 0.000317727 -0 0 0 -0 0 0 --0.00392655 0.00947377 -0.0015633 -0 0 0 -0 0 0 --0.00386247 -0.0115072 -0.00401078 -0 0 0 -0 0 0 --0.00888192 0.00884608 -0.000281786 -0 0 0 -0 0 0 -0.00827756 0.00138916 0.000213653 -0 0 0 -0 0 0 --0.00314245 0.00726788 -0.000613722 -0 0 0 -0 0 0 -0.00755656 0.00489949 -0.00309753 -0 0 0 -0 0 0 --0.00633686 0.0115392 0.000473853 -0 0 0 -0 0 0 -0.00195559 0.00604159 -0.00785683 -0 0 0 -0 0 0 -0.00611166 -0.00239653 0.00120471 -0 0 0 -0 0 0 --0.00724835 -0.00466115 -0.00739829 -0 0 0 -0 0 0 -0.00293285 0.000757116 -0.00542986 -0 0 0 -0 0 0 --0.00321717 0.00587291 -0.00449816 -0 0 0 -0 0 0 -0.00852951 -0.0073382 0.000909686 -0 0 0 -0 0 0 -0.00462385 0.00435736 0.00220974 -0 0 0 -0 0 0 --0.000210808 -0.0099051 -0.00681186 -0 0 0 -0 0 0 -0.00519537 0.00774189 0.00934357 -0 0 0 -0 0 0 --0.00791618 -0.00701282 -0.00573458 -0 0 0 -0 0 0 --0.00353672 0.00218662 0.00116191 -0 0 0 -0 0 0 --0.000824194 0.00763499 0.0101212 -0 0 0 -0 0 0 --0.00582191 0.00637928 0.00340626 -0 0 0 -0 0 0 -0.00135849 0.000574534 0.00486814 -0 0 0 -0 0 0 -0.00672225 0.00484596 0.00758249 -0 0 0 -0 0 0 -0.000442829 0.00999001 -0.00079784 -0 0 0 -0 0 0 --0.00374611 -0.0162288 0.0117805 -0 0 0 -0 0 0 --0.00257662 0.00363066 -0.00124877 -0 0 0 -0 0 0 --0.000491337 -0.00467918 0.0066654 -0 0 0 -0 0 0 --0.00798403 0.00187673 -0.000592901 -0 0 0 -0 0 0 -0.000873825 -0.00367945 -0.00136084 -0 0 0 -0 0 0 --0.0124228 -0.00596143 -0.0102283 -0 0 0 -0 0 0 --0.000180247 0.000531004 -0.00128713 -0 0 0 -0 0 0 --0.00415982 -0.0141561 0.00939265 -0 0 0 -0 0 0 --0.0100344 0.0038062 0.00366314 -0 0 0 -0 0 0 -0.00392728 -0.00100683 0.00206949 -0 0 0 -0 0 0 -0.0115188 0.00717167 -0.00074889 -0 0 0 -0 0 0 -0.00628949 0.00640248 0.000293654 -0 0 0 -0 0 0 --0.00909805 -0.000491437 0.00161602 -0 0 0 -0 0 0 --0.00177572 0.00675042 0.00826887 -0 0 0 -0 0 0 --0.00197614 0.0110562 -0.00612657 -0 0 0 -0 0 0 -0.00971752 -0.00739067 0.00357604 -0 0 0 -0 0 0 -0.000195267 -0.00786269 0.00607746 -0 0 0 -0 0 0 --0.0103708 0.00245087 -0.00041738 -0 0 0 -0 0 0 -0.00256772 0.00215356 -0.000762005 -0 0 0 -0 0 0 -0.00379047 -0.000474574 -0.00298218 -0 0 0 -0 0 0 --0.000165421 -0.00055532 0.0148757 -0 0 0 -0 0 0 -0.0111802 0.0136549 -0.0320468 -0 0 0 -0 0 0 -0.0153225 -0.0103171 -0.00227375 -0 0 0 -0 0 0 --0.00212336 0.00274542 -0.00933705 -0 0 0 -0 0 0 -0.00616534 0.0130132 5.47625e-05 -0 0 0 -0 0 0 --0.00929046 0.00852819 -0.00192719 -0 0 0 -0 0 0 --0.00241705 0.00226907 -0.00449038 -0 0 0 -0 0 0 --0.00920485 -0.00746917 0.000557805 -0 0 0 -0 0 0 --0.0058951 0.00506319 0.00270818 -0 0 0 -0 0 0 -0.00583662 -0.0012291 0.00289874 -0 0 0 -0 0 0 -0.0094816 0.0109469 0.00114495 -0 0 0 -0 0 0 --0.00838529 -0.00821476 -0.00669953 -0 0 0 -0 0 0 -0.00484815 -0.00317928 0.00731462 -0 0 0 -0 0 0 -0.00497919 0.00490789 -0.00180653 -0 0 0 -0 0 0 -0.00854981 0.010314 -0.00320549 -0 0 0 -0 0 0 --0.00415836 -0.00892292 -0.00167608 -0 0 0 -0 0 0 --0.00813587 0.0118199 0.00557071 -0 0 0 -0 0 0 --0.00374275 0.000783917 0.0064928 -0 0 0 -0 0 0 -0.00324764 0.00810909 0.00293951 -0 0 0 -0 0 0 --0.00546086 -0.00241054 0.0110425 -0 0 0 -0 0 0 --0.0138394 0.00240158 0.00286925 -0 0 0 -0 0 0 -0.00511851 -0.000957279 -0.00176611 -0 0 0 -0 0 0 -0.0115771 -0.00931405 0.00416637 -0 0 0 -0 0 0 --0.00225243 0.00246387 -0.00268514 -0 0 0 -0 0 0 -0.00691816 -0.00831442 -0.00121352 -0 0 0 -0 0 0 --0.0063306 -7.31156e-05 0.00572808 -0 0 0 -0 0 0 -0.00167653 0.000132109 0.00343913 -0 0 0 -0 0 0 --0.0070473 -1.97325e-05 -0.00325234 -0 0 0 -0 0 0 --0.00632247 0.00179402 -0.000831321 -0 0 0 -0 0 0 -0.0011576 0.00842738 0.0113516 -0 0 0 -0 0 0 --0.00183084 -0.00155541 0.00883301 -0 0 0 -0 0 0 -0.00855752 0.00973545 -0.00203578 -0 0 0 -0 0 0 -0.00460251 -0.00150441 0.00506528 -0 0 0 -0 0 0 -0.00819739 -0.00207966 -0.0023709 -0 0 0 -0 0 0 -0.000726014 0.00133864 -0.00837828 -0 0 0 -0 0 0 -0.00369728 0.000264355 0.00346401 -0 0 0 -0 0 0 --0.00573303 -3.45729e-05 -0.00555133 -0 0 0 -0 0 0 --0.00605226 -0.00217764 -0.000867023 -0 0 0 -0 0 0 -0.00851709 0.00977362 0.00438207 -0 0 0 -0 0 0 --0.00262633 0.00541108 -0.000277135 -0 0 0 -0 0 0 --0.00421868 -0.00682932 -0.00906488 -0 0 0 -0 0 0 --0.00142311 -0.0044121 -0.00267245 -0 0 0 -0 0 0 -0.000599986 -0.00220729 0.00549257 -0 0 0 -0 0 0 -0.00717203 -0.00041221 0.000839776 -0 0 0 -0 0 0 -0.00742294 0.00505202 -0.0103032 -0 0 0 -0 0 0 --0.0111505 0.00713828 0.00812535 -0 0 0 -0 0 0 --0.00696046 0.00317351 0.0191618 -0 0 0 -0 0 0 --0.00271005 -0.00500413 -0.00472108 -0 0 0 -0 0 0 -0.00053514 0.00124973 0.00329028 -0 0 0 -0 0 0 -0.00563814 0.00313616 -0.00026369 -0 0 0 -0 0 0 -0.00595883 -0.00569338 -0.00611885 -0 0 0 -0 0 0 -0.00934765 -0.00487378 -0.00983422 -0 0 0 -0 0 0 -0.00666574 0.000534592 0.00150635 -0 0 0 -0 0 0 --0.00220394 4.45494e-05 0.00307866 -0 0 0 -0 0 0 --0.00300268 -0.00505015 -0.00646803 -0 0 0 -0 0 0 --0.00426093 0.00399821 0.00430969 -0 0 0 -0 0 0 -1.48552e-05 -0.00805093 0.00708488 -0 0 0 -0 0 0 -0.00200509 -0.00705536 0.00506572 -0 0 0 -0 0 0 --0.00122102 0.00183551 0.00300795 -0 0 0 -0 0 0 -0.00216416 -0.000855585 0.00626019 -0 0 0 -0 0 0 --0.00305724 -0.00194739 -0.00753175 -0 0 0 -0 0 0 -0.00749589 -0.00599059 -0.00142094 -0 0 0 -0 0 0 --0.0120168 -0.000174821 0.0115427 -0 0 0 -0 0 0 --0.00466727 0.00351428 0.000158967 -0 0 0 -0 0 0 -0.00485732 0.00239818 0.00676465 -0 0 0 -0 0 0 --0.00503949 0.006335 -0.00551739 -0 0 0 -0 0 0 -0.00171117 -0.00296434 -0.00286245 -0 0 0 -0 0 0 -0.0122505 0.00883528 0.000622401 -0 0 0 -0 0 0 --0.00164902 0.0044269 -0.000943952 -0 0 0 -0 0 0 --0.00284898 -0.0144255 0.00235835 -0 0 0 -0 0 0 --0.0165456 0.00239321 0.00289284 -0 0 0 -0 0 0 --0.00349088 0.018868 0.00731126 -0 0 0 -0 0 0 -0.0026674 0.00167464 0.00127276 -0 0 0 -0 0 0 -0.000301781 -0.00243539 0.00916902 -0 0 0 -0 0 0 -0.00395351 0.0048905 0.00153711 -0 0 0 -0 0 0 -0.0173634 -0.0051964 -0.00931404 -0 0 0 -0 0 0 --0.000329681 0.00648045 -0.0215546 -0 0 0 -0 0 0 --0.00381817 -0.00415355 -0.00564167 -0 0 0 -0 0 0 --0.00607825 0.0247509 -0.00142847 -0 0 0 -0 0 0 -0.0127189 0.00414365 -0.00481488 -0 0 0 -0 0 0 -0.0091679 -0.000535909 0.0127363 -0 0 0 -0 0 0 --0.00545698 0.00499536 0.00473193 -0 0 0 -0 0 0 -0.01518 0.0142544 0.0123285 -0 0 0 -0 0 0 --0.000168485 -0.00438238 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0.0160236 -0.00305169 -0 0 0 -0 0 0 -0.00747672 -0.0137858 -0.0151276 -0 0 0 -0 0 0 -0.00633957 -0.00224037 0.00392073 -0 0 0 -0 0 0 -0.00309508 0.00174343 -0.00101037 -0 0 0 -0 0 0 -0.00264439 -0.00576956 -0.00187585 -0 0 0 -0 0 0 -0.000205381 -0.00875209 -0.00415406 -0 0 0 -0 0 0 --0.00277195 -0.00183453 -0.00107621 -0 0 0 -0 0 0 --0.00120731 -0.00337214 0.0065902 -0 0 0 -0 0 0 --0.0060859 0.0042336 0.0139527 -0 0 0 -0 0 0 --0.00509155 0.00983039 0.00234542 -0 0 0 -0 0 0 --0.00737223 0.00103777 -0.00631613 -0 0 0 -0 0 0 --0.00367747 -0.00449546 0.00223596 -0 0 0 -0 0 0 --0.00701202 0.0065699 0.00406277 -0 0 0 -0 0 0 -7.08958e-05 0.00213618 0.00202368 -0 0 0 -0 0 0 -0.00605811 -0.00302957 -0.00282395 -0 0 0 -0 0 0 -0.000540788 0.00650348 0.00448111 -0 0 0 -0 0 0 -0.00838991 0.00442437 -0.00348422 -0 0 0 -0 0 0 -0.000188726 0.00879206 0.00882294 -0 0 0 -0 0 0 -0.00152177 0.00773133 0.00158863 -0 0 0 -0 0 0 -0.0109321 0.000773107 0.00115965 -0 0 0 -0 0 0 -0.00170535 -0.00666294 -0.000112783 -0 0 0 -0 0 0 --0.000355585 0.00518209 0.00322796 -0 0 0 -0 0 0 --0.00471169 -0.0013209 0.00756496 -0 0 0 -0 0 0 --0.00276636 -0.0086318 -0.00649012 -0 0 0 -0 0 0 --0.00540162 0.0025303 -0.00997197 -0 0 0 -0 0 0 -0.00455967 0.000484408 -0.0125834 -0 0 0 -0 0 0 -0.00393133 -0.00620661 -0.00901512 -0 0 0 -0 0 0 -0.00485128 -0.00020091 -0.00435046 -0 0 0 -0 0 0 -0.0013977 -0.00814448 -0.00348025 -0 0 0 -0 0 0 --0.00160682 -0.00519595 0.00168266 -0 0 0 -0 0 0 -0.000349327 -0.00199939 0.00643739 -0 0 0 -0 0 0 --0.000660999 -0.00343742 0.00659076 -0 0 0 -0 0 0 --0.00754331 0.0143451 -0.0101802 -0 0 0 -0 0 0 diff --git a/examples/openmm_api/forcefield.xml b/examples/openmm_api/forcefield.xml deleted file mode 100644 index 53e25cb14..000000000 --- a/examples/openmm_api/forcefield.xml +++ /dev/null @@ -1,42 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/examples/openmm_api/ref_out b/examples/openmm_api/ref_out deleted file mode 100644 index 6b3f51d7b..000000000 --- a/examples/openmm_api/ref_out +++ /dev/null @@ -1,2 +0,0 @@ --58635.438 -[-1858259.5 257434.39 0. 0. 0. -251000.19] diff --git a/examples/openmm_api/residues.xml b/examples/openmm_api/residues.xml deleted file mode 100644 index 3d4f36fb8..000000000 --- a/examples/openmm_api/residues.xml +++ /dev/null @@ -1,6 +0,0 @@ - - - - - - diff --git a/examples/openmm_api/run.py b/examples/openmm_api/run.py deleted file mode 100755 index 0c4349949..000000000 --- a/examples/openmm_api/run.py +++ /dev/null @@ -1,49 +0,0 @@ -#!/usr/bin/env python -import sys -from pathlib import Path -admp_path = Path(__file__).parent.parent.parent -sys.path.append(str(admp_path)) -import openmm.app as app -import openmm.unit as unit -import jax.numpy as jnp -from dmff.api import Hamiltonian -from jax_md import space, partition -from jax import grad -from time import time - -if __name__ == '__main__': - - H = Hamiltonian('forcefield.xml') - app.Topology.loadBondDefinitions("residues.xml") - pdb = app.PDBFile("waterbox_31ang.pdb") - rc = 4.0 - # generator stores all force field parameters - generator = H.getGenerators() - disp_generator = generator[0] - pme_generator = generator[1] - - pme_generator.lpol = True # debug - pme_generator.ref_dip = 'dipole_1024' - potentials = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom) - # pot_fn is the actual energy calculator - pot_disp = potentials[0] - pot_pme = potentials[1] - - # construct inputs - positions = jnp.array(pdb.positions._value) * 10 - a, b, c = pdb.topology.getPeriodicBoxVectors() - box = jnp.array([a._value, b._value, c._value]) * 10 - # neighbor list - displacement_fn, shift_fn = space.periodic_general(box, fractional_coordinates=False) - neighbor_list_fn = partition.neighbor_list(displacement_fn, box, rc, 0, format=partition.OrderedSparse) - nbr = neighbor_list_fn.allocate(positions) - pairs = nbr.idx.T - - # print(pot_disp(positions, box, pairs, disp_generator.params)) - # param_grad = grad(pot_disp, argnums=3)(positions, box, pairs, generator[0].params) - # print(param_grad['mScales']) - - print(pot_pme(positions, box, pairs, pme_generator.params)) - param_grad = grad(pot_pme, argnums=(3))(positions, box, pairs, pme_generator.params) - print(param_grad['mScales']) - diff --git a/examples/openmm_api/water1024.pdb b/examples/openmm_api/water1024.pdb deleted file mode 100644 index 61123b49d..000000000 --- a/examples/openmm_api/water1024.pdb +++ /dev/null @@ -1,3075 +0,0 @@ -REMARK testcase for ADMP forcefield -CRYST1 50.000 50.000 50.000 90.00 90.00 90.00 P 1 1 -HETATM 1 O HOH A 1 6.151 10.912 26.734 1.00 0.00 O -HETATM 2 H1 HOH A 1 5.478 11.372 26.233 1.00 0.00 H -HETATM 3 H2 HOH A 1 6.773 11.592 26.985 1.00 0.00 H -HETATM 4 O HOH A 2 12.550 2.171 44.888 1.00 0.00 O -HETATM 5 H1 HOH A 2 13.046 2.984 44.792 1.00 0.00 H -HETATM 6 H2 HOH A 2 12.159 2.229 45.758 1.00 0.00 H -HETATM 7 O HOH A 3 46.148 27.324 43.627 1.00 0.00 O -HETATM 8 H1 HOH A 3 46.403 28.072 44.167 1.00 0.00 H -HETATM 9 H2 HOH A 3 45.334 27.011 44.017 1.00 0.00 H -HETATM 10 O HOH A 4 40.594 22.790 34.698 1.00 0.00 O -HETATM 11 H1 HOH A 4 40.164 21.938 34.615 1.00 0.00 H -HETATM 12 H2 HOH A 4 39.930 23.359 35.082 1.00 0.00 H -HETATM 13 O HOH A 5 33.118 26.837 14.565 1.00 0.00 O -HETATM 14 H1 HOH A 5 33.572 26.369 15.267 1.00 0.00 H -HETATM 15 H2 HOH A 5 32.245 26.450 14.543 1.00 0.00 H -HETATM 16 O HOH A 6 40.034 31.573 47.251 1.00 0.00 O -HETATM 17 H1 HOH A 6 39.640 32.286 47.755 1.00 0.00 H -HETATM 18 H2 HOH A 6 39.677 31.674 46.371 1.00 0.00 H -HETATM 19 O HOH A 7 49.815 10.339 6.098 1.00 0.00 O -HETATM 20 H1 HOH A 7 49.912 11.183 6.540 1.00 0.00 H -HETATM 21 H2 HOH A 7 49.116 9.895 6.574 1.00 0.00 H -HETATM 22 O HOH A 8 10.855 9.466 36.213 1.00 0.00 O -HETATM 23 H1 HOH A 8 11.018 9.388 35.273 1.00 0.00 H -HETATM 24 H2 HOH A 8 9.916 9.319 36.308 1.00 0.00 H -HETATM 25 O HOH A 9 21.272 43.663 40.433 1.00 0.00 O -HETATM 26 H1 HOH A 9 21.139 43.690 41.380 1.00 0.00 H -HETATM 27 H2 HOH A 9 21.984 43.038 40.307 1.00 0.00 H -HETATM 28 O HOH A 10 35.753 44.780 38.645 1.00 0.00 O -HETATM 29 H1 HOH A 10 36.224 45.549 38.967 1.00 0.00 H -HETATM 30 H2 HOH A 10 34.836 45.047 38.630 1.00 0.00 H -HETATM 31 O HOH A 11 29.889 39.528 9.239 1.00 0.00 O -HETATM 32 H1 HOH A 11 29.181 39.592 8.598 1.00 0.00 H -HETATM 33 H2 HOH A 11 30.536 40.168 8.948 1.00 0.00 H -HETATM 34 O HOH A 12 21.616 29.638 45.881 1.00 0.00 O -HETATM 35 H1 HOH A 12 21.943 29.335 46.728 1.00 0.00 H -HETATM 36 H2 HOH A 12 20.739 29.971 46.065 1.00 0.00 H -HETATM 37 O HOH A 13 0.005 29.640 36.910 1.00 0.00 O -HETATM 38 H1 HOH A 13 0.000 30.328 37.575 1.00 0.00 H -HETATM 39 H2 HOH A 13 0.692 29.899 36.299 1.00 0.00 H -HETATM 40 O HOH A 14 2.764 43.853 42.732 1.00 0.00 O -HETATM 41 H1 HOH A 14 2.189 43.883 41.966 1.00 0.00 H -HETATM 42 H2 HOH A 14 2.986 44.766 42.902 1.00 0.00 H -HETATM 43 O HOH A 15 10.324 5.385 39.574 1.00 0.00 O -HETATM 44 H1 HOH A 15 9.508 5.129 40.005 1.00 0.00 H -HETATM 45 H2 HOH A 15 10.924 5.582 40.291 1.00 0.00 H -HETATM 46 O HOH A 16 16.091 35.659 5.421 1.00 0.00 O -HETATM 47 H1 HOH A 16 16.481 36.317 5.998 1.00 0.00 H -HETATM 48 H2 HOH A 16 15.967 36.111 4.588 1.00 0.00 H -HETATM 49 O HOH A 17 9.401 4.374 18.073 1.00 0.00 O -HETATM 50 H1 HOH A 17 8.784 3.933 17.489 1.00 0.00 H -HETATM 51 H2 HOH A 17 8.897 5.084 18.466 1.00 0.00 H -HETATM 52 O HOH A 18 20.255 44.908 19.573 1.00 0.00 O -HETATM 53 H1 HOH A 18 19.313 44.823 19.424 1.00 0.00 H -HETATM 54 H2 HOH A 18 20.537 44.034 19.838 1.00 0.00 H -HETATM 55 O HOH A 19 23.927 22.842 11.483 1.00 0.00 O -HETATM 56 H1 HOH A 19 23.610 23.507 12.095 1.00 0.00 H -HETATM 57 H2 HOH A 19 23.607 22.015 11.837 1.00 0.00 H -HETATM 58 O HOH A 20 43.629 25.630 31.651 1.00 0.00 O -HETATM 59 H1 HOH A 20 42.714 25.635 31.933 1.00 0.00 H -HETATM 60 H2 HOH A 20 44.088 26.146 32.311 1.00 0.00 H -HETATM 61 O HOH A 21 26.278 18.996 46.617 1.00 0.00 O -HETATM 62 H1 HOH A 21 25.644 19.703 46.737 1.00 0.00 H -HETATM 63 H2 HOH A 21 26.687 18.890 47.474 1.00 0.00 H -HETATM 64 O HOH A 22 43.578 0.881 26.370 1.00 0.00 O -HETATM 65 H1 HOH A 22 44.087 0.335 25.770 1.00 0.00 H -HETATM 66 H2 HOH A 22 42.697 0.890 26.001 1.00 0.00 H -HETATM 67 O HOH A 23 11.967 11.477 29.754 1.00 0.00 O -HETATM 68 H1 HOH A 23 11.838 12.395 29.516 1.00 0.00 H -HETATM 69 H2 HOH A 23 12.899 11.407 29.951 1.00 0.00 H -HETATM 70 O HOH A 24 0.851 35.755 36.667 1.00 0.00 O -HETATM 71 H1 HOH A 24 0.615 36.504 37.215 1.00 0.00 H -HETATM 72 H2 HOH A 24 1.803 35.794 36.602 1.00 0.00 H -HETATM 73 O HOH A 25 11.692 27.787 30.997 1.00 0.00 O -HETATM 74 H1 HOH A 25 11.485 28.635 30.604 1.00 0.00 H -HETATM 75 H2 HOH A 25 12.632 27.682 30.863 1.00 0.00 H -HETATM 76 O HOH A 26 8.295 17.260 23.637 1.00 0.00 O -HETATM 77 H1 HOH A 26 8.099 18.090 23.202 1.00 0.00 H -HETATM 78 H2 HOH A 26 7.453 16.958 23.972 1.00 0.00 H -HETATM 79 O HOH A 27 33.921 30.567 29.637 1.00 0.00 O -HETATM 80 H1 HOH A 27 33.946 31.514 29.496 1.00 0.00 H -HETATM 81 H2 HOH A 27 34.212 30.449 30.539 1.00 0.00 H -HETATM 82 O HOH A 28 41.329 36.813 18.771 1.00 0.00 O -HETATM 83 H1 HOH A 28 40.808 37.425 19.292 1.00 0.00 H -HETATM 84 H2 HOH A 28 42.076 37.328 18.471 1.00 0.00 H -HETATM 85 O HOH A 29 25.788 31.230 47.843 1.00 0.00 O -HETATM 86 H1 HOH A 29 26.400 30.669 48.319 1.00 0.00 H -HETATM 87 H2 HOH A 29 25.489 31.866 48.491 1.00 0.00 H -HETATM 88 O HOH A 30 26.887 29.994 38.981 1.00 0.00 O -HETATM 89 H1 HOH A 30 26.729 30.693 38.347 1.00 0.00 H -HETATM 90 H2 HOH A 30 26.048 29.872 39.422 1.00 0.00 H -HETATM 91 O HOH A 31 7.358 25.186 43.231 1.00 0.00 O -HETATM 92 H1 HOH A 31 7.137 26.106 43.372 1.00 0.00 H -HETATM 93 H2 HOH A 31 7.753 25.163 42.361 1.00 0.00 H -HETATM 94 O HOH A 32 48.233 28.815 26.308 1.00 0.00 O -HETATM 95 H1 HOH A 32 48.423 28.316 25.514 1.00 0.00 H -HETATM 96 H2 HOH A 32 48.407 28.206 27.023 1.00 0.00 H -HETATM 97 O HOH A 33 25.978 36.217 33.090 1.00 0.00 O -HETATM 98 H1 HOH A 33 26.211 35.656 32.351 1.00 0.00 H -HETATM 99 H2 HOH A 33 25.729 37.049 32.692 1.00 0.00 H -HETATM 100 O HOH A 34 1.073 18.333 3.389 1.00 0.00 O -HETATM 101 H1 HOH A 34 0.154 18.074 3.325 1.00 0.00 H -HETATM 102 H2 HOH A 34 1.387 18.335 2.487 1.00 0.00 H -HETATM 103 O HOH A 35 7.602 35.488 9.012 1.00 0.00 O -HETATM 104 H1 HOH A 35 7.851 34.610 8.722 1.00 0.00 H -HETATM 105 H2 HOH A 35 8.397 35.848 9.402 1.00 0.00 H -HETATM 106 O HOH A 36 31.687 29.537 12.400 1.00 0.00 O -HETATM 107 H1 HOH A 36 31.758 28.881 11.706 1.00 0.00 H -HETATM 108 H2 HOH A 36 31.082 30.190 12.054 1.00 0.00 H -HETATM 109 O HOH A 37 14.022 21.951 29.138 1.00 0.00 O -HETATM 110 H1 HOH A 37 13.922 21.147 29.648 1.00 0.00 H -HETATM 111 H2 HOH A 37 14.825 22.349 29.468 1.00 0.00 H -HETATM 112 O HOH A 38 35.815 5.649 30.538 1.00 0.00 O -HETATM 113 H1 HOH A 38 36.250 6.023 29.772 1.00 0.00 H -HETATM 114 H2 HOH A 38 34.919 5.976 30.490 1.00 0.00 H -HETATM 115 O HOH A 39 44.368 44.723 32.156 1.00 0.00 O -HETATM 116 H1 HOH A 39 43.554 44.530 32.622 1.00 0.00 H -HETATM 117 H2 HOH A 39 45.050 44.300 32.676 1.00 0.00 H -HETATM 118 O HOH A 40 43.418 43.692 25.308 1.00 0.00 O -HETATM 119 H1 HOH A 40 44.162 43.092 25.246 1.00 0.00 H -HETATM 120 H2 HOH A 40 43.389 44.129 24.458 1.00 0.00 H -HETATM 121 O HOH A 41 28.443 14.096 33.492 1.00 0.00 O -HETATM 122 H1 HOH A 41 28.129 13.598 32.737 1.00 0.00 H -HETATM 123 H2 HOH A 41 27.660 14.266 34.012 1.00 0.00 H -HETATM 124 O HOH A 42 15.934 39.259 20.862 1.00 0.00 O -HETATM 125 H1 HOH A 42 15.922 39.625 19.978 1.00 0.00 H -HETATM 126 H2 HOH A 42 16.146 38.336 20.738 1.00 0.00 H -HETATM 127 O HOH A 43 42.310 26.848 34.686 1.00 0.00 O -HETATM 128 H1 HOH A 43 42.731 26.283 34.037 1.00 0.00 H -HETATM 129 H2 HOH A 43 41.395 26.885 34.416 1.00 0.00 H -HETATM 130 O HOH A 44 33.903 16.522 25.778 1.00 0.00 O -HETATM 131 H1 HOH A 44 33.166 15.932 25.622 1.00 0.00 H -HETATM 132 H2 HOH A 44 34.062 16.466 26.718 1.00 0.00 H -HETATM 133 O HOH A 45 39.033 46.458 47.207 1.00 0.00 O -HETATM 134 H1 HOH A 45 39.439 46.519 48.072 1.00 0.00 H -HETATM 135 H2 HOH A 45 38.569 45.623 47.217 1.00 0.00 H -HETATM 136 O HOH A 46 23.853 44.157 14.062 1.00 0.00 O -HETATM 137 H1 HOH A 46 24.799 44.213 14.202 1.00 0.00 H -HETATM 138 H2 HOH A 46 23.519 45.013 14.324 1.00 0.00 H -HETATM 139 O HOH A 47 46.585 4.433 35.865 1.00 0.00 O -HETATM 140 H1 HOH A 47 46.425 4.030 36.719 1.00 0.00 H -HETATM 141 H2 HOH A 47 47.334 5.009 36.007 1.00 0.00 H -HETATM 142 O HOH A 48 45.664 30.713 43.434 1.00 0.00 O -HETATM 143 H1 HOH A 48 44.799 30.998 43.141 1.00 0.00 H -HETATM 144 H2 HOH A 48 45.716 30.996 44.346 1.00 0.00 H -HETATM 145 O HOH A 49 34.836 5.637 38.867 1.00 0.00 O -HETATM 146 H1 HOH A 49 34.438 4.914 39.352 1.00 0.00 H -HETATM 147 H2 HOH A 49 35.669 5.794 39.308 1.00 0.00 H -HETATM 148 O HOH A 50 49.255 19.337 7.792 1.00 0.00 O -HETATM 149 H1 HOH A 50 49.979 18.747 7.581 1.00 0.00 H -HETATM 150 H2 HOH A 50 49.112 19.839 6.992 1.00 0.00 H -HETATM 151 O HOH A 51 30.520 22.550 17.927 1.00 0.00 O -HETATM 152 H1 HOH A 51 30.968 22.070 18.624 1.00 0.00 H -HETATM 153 H2 HOH A 51 30.412 23.434 18.273 1.00 0.00 H -HETATM 154 O HOH A 52 16.816 13.004 12.328 1.00 0.00 O -HETATM 155 H1 HOH A 52 17.246 13.854 12.419 1.00 0.00 H -HETATM 156 H2 HOH A 52 17.508 12.414 12.035 1.00 0.00 H -HETATM 157 O HOH A 53 42.152 33.922 16.020 1.00 0.00 O -HETATM 158 H1 HOH A 53 42.914 34.320 15.599 1.00 0.00 H -HETATM 159 H2 HOH A 53 41.516 34.632 16.089 1.00 0.00 H -HETATM 160 O HOH A 54 34.962 1.054 39.704 1.00 0.00 O -HETATM 161 H1 HOH A 54 34.870 0.411 40.407 1.00 0.00 H -HETATM 162 H2 HOH A 54 34.728 1.888 40.107 1.00 0.00 H -HETATM 163 O HOH A 55 4.852 39.350 42.155 1.00 0.00 O -HETATM 164 H1 HOH A 55 5.462 39.987 42.528 1.00 0.00 H -HETATM 165 H2 HOH A 55 4.131 39.311 42.780 1.00 0.00 H -HETATM 166 O HOH A 56 35.052 8.586 38.954 1.00 0.00 O -HETATM 167 H1 HOH A 56 34.984 8.724 38.009 1.00 0.00 H -HETATM 168 H2 HOH A 56 34.941 9.455 39.334 1.00 0.00 H -HETATM 169 O HOH A 57 23.302 13.812 8.923 1.00 0.00 O -HETATM 170 H1 HOH A 57 23.496 13.120 9.556 1.00 0.00 H -HETATM 171 H2 HOH A 57 23.795 14.569 9.234 1.00 0.00 H -HETATM 172 O HOH A 58 48.045 47.881 33.392 1.00 0.00 O -HETATM 173 H1 HOH A 58 48.827 47.469 33.024 1.00 0.00 H -HETATM 174 H2 HOH A 58 47.318 47.503 32.900 1.00 0.00 H -HETATM 175 O HOH A 59 47.963 47.365 38.718 1.00 0.00 O -HETATM 176 H1 HOH A 59 47.969 48.195 38.241 1.00 0.00 H -HETATM 177 H2 HOH A 59 47.689 46.717 38.072 1.00 0.00 H -HETATM 178 O HOH A 60 46.169 21.437 10.235 1.00 0.00 O -HETATM 179 H1 HOH A 60 46.467 21.817 9.409 1.00 0.00 H -HETATM 180 H2 HOH A 60 45.348 20.998 10.018 1.00 0.00 H -HETATM 181 O HOH A 61 27.218 32.487 26.197 1.00 0.00 O -HETATM 182 H1 HOH A 61 26.479 32.932 26.612 1.00 0.00 H -HETATM 183 H2 HOH A 61 27.982 32.772 26.694 1.00 0.00 H -HETATM 184 O HOH A 62 43.817 36.399 16.494 1.00 0.00 O -HETATM 185 H1 HOH A 62 43.957 35.778 17.209 1.00 0.00 H -HETATM 186 H2 HOH A 62 44.666 36.819 16.369 1.00 0.00 H -HETATM 187 O HOH A 63 10.054 12.231 43.611 1.00 0.00 O -HETATM 188 H1 HOH A 63 10.384 12.877 44.236 1.00 0.00 H -HETATM 189 H2 HOH A 63 9.198 11.978 43.953 1.00 0.00 H -HETATM 190 O HOH A 64 9.767 39.986 9.024 1.00 0.00 O -HETATM 191 H1 HOH A 64 9.274 40.803 9.103 1.00 0.00 H -HETATM 192 H2 HOH A 64 10.675 40.235 9.188 1.00 0.00 H -HETATM 193 O HOH A 65 27.980 33.009 22.732 1.00 0.00 O -HETATM 194 H1 HOH A 65 27.293 33.033 22.066 1.00 0.00 H -HETATM 195 H2 HOH A 65 28.552 33.743 22.516 1.00 0.00 H -HETATM 196 O HOH A 66 0.006 35.929 39.629 1.00 0.00 O -HETATM 197 H1 HOH A 66 0.274 36.792 39.946 1.00 0.00 H -HETATM 198 H2 HOH A 66 0.198 35.336 40.353 1.00 0.00 H -HETATM 199 O HOH A 67 43.754 5.879 33.391 1.00 0.00 O -HETATM 200 H1 HOH A 67 43.383 5.141 33.875 1.00 0.00 H -HETATM 201 H2 HOH A 67 43.226 6.631 33.654 1.00 0.00 H -HETATM 202 O HOH A 68 16.153 5.452 7.416 1.00 0.00 O -HETATM 203 H1 HOH A 68 15.998 5.819 8.287 1.00 0.00 H -HETATM 204 H2 HOH A 68 16.201 4.508 7.557 1.00 0.00 H -HETATM 205 O HOH A 69 6.157 37.365 7.820 1.00 0.00 O -HETATM 206 H1 HOH A 69 5.738 36.539 7.575 1.00 0.00 H -HETATM 207 H2 HOH A 69 6.201 37.864 7.006 1.00 0.00 H -HETATM 208 O HOH A 70 38.820 21.685 4.868 1.00 0.00 O -HETATM 209 H1 HOH A 70 39.706 21.536 4.536 1.00 0.00 H -HETATM 210 H2 HOH A 70 38.906 22.430 5.460 1.00 0.00 H -HETATM 211 O HOH A 71 39.752 4.314 34.768 1.00 0.00 O -HETATM 212 H1 HOH A 71 40.004 4.985 34.134 1.00 0.00 H -HETATM 213 H2 HOH A 71 40.069 3.495 34.393 1.00 0.00 H -HETATM 214 O HOH A 72 30.828 4.957 13.676 1.00 0.00 O -HETATM 215 H1 HOH A 72 30.521 4.100 13.973 1.00 0.00 H -HETATM 216 H2 HOH A 72 30.570 5.560 14.370 1.00 0.00 H -HETATM 217 O HOH A 73 11.951 36.221 14.674 1.00 0.00 O -HETATM 218 H1 HOH A 73 12.442 36.365 13.864 1.00 0.00 H -HETATM 219 H2 HOH A 73 12.520 35.666 15.204 1.00 0.00 H -HETATM 220 O HOH A 74 17.071 15.826 34.735 1.00 0.00 O -HETATM 221 H1 HOH A 74 17.590 15.040 34.906 1.00 0.00 H -HETATM 222 H2 HOH A 74 16.670 16.039 35.576 1.00 0.00 H -HETATM 223 O HOH A 75 4.308 9.229 33.467 1.00 0.00 O -HETATM 224 H1 HOH A 75 4.260 8.729 34.282 1.00 0.00 H -HETATM 225 H2 HOH A 75 5.209 9.546 33.431 1.00 0.00 H -HETATM 226 O HOH A 76 1.199 8.357 46.881 1.00 0.00 O -HETATM 227 H1 HOH A 76 1.402 8.042 47.762 1.00 0.00 H -HETATM 228 H2 HOH A 76 0.250 8.279 46.809 1.00 0.00 H -HETATM 229 O HOH A 77 17.732 48.670 27.048 1.00 0.00 O -HETATM 230 H1 HOH A 77 17.835 47.719 27.007 1.00 0.00 H -HETATM 231 H2 HOH A 77 17.883 48.968 26.153 1.00 0.00 H -HETATM 232 O HOH A 78 29.805 38.190 27.814 1.00 0.00 O -HETATM 233 H1 HOH A 78 28.966 38.650 27.818 1.00 0.00 H -HETATM 234 H2 HOH A 78 30.421 38.808 28.204 1.00 0.00 H -HETATM 235 O HOH A 79 21.317 23.625 29.134 1.00 0.00 O -HETATM 236 H1 HOH A 79 20.712 23.764 28.405 1.00 0.00 H -HETATM 237 H2 HOH A 79 20.924 24.093 29.867 1.00 0.00 H -HETATM 238 O HOH A 80 42.732 7.143 49.361 1.00 0.00 O -HETATM 239 H1 HOH A 80 42.541 7.515 48.500 1.00 0.00 H -HETATM 240 H2 HOH A 80 42.628 7.873 49.968 1.00 0.00 H -HETATM 241 O HOH A 81 16.255 5.466 38.637 1.00 0.00 O -HETATM 242 H1 HOH A 81 15.533 4.970 39.024 1.00 0.00 H -HETATM 243 H2 HOH A 81 16.744 4.824 38.127 1.00 0.00 H -HETATM 244 O HOH A 82 28.221 24.013 19.080 1.00 0.00 O -HETATM 245 H1 HOH A 82 27.291 24.099 18.870 1.00 0.00 H -HETATM 246 H2 HOH A 82 28.617 24.821 18.759 1.00 0.00 H -HETATM 247 O HOH A 83 9.793 26.257 39.436 1.00 0.00 O -HETATM 248 H1 HOH A 83 9.011 26.319 39.984 1.00 0.00 H -HETATM 249 H2 HOH A 83 9.850 27.106 39.001 1.00 0.00 H -HETATM 250 O HOH A 84 39.514 8.011 42.206 1.00 0.00 O -HETATM 251 H1 HOH A 84 40.130 8.591 42.655 1.00 0.00 H -HETATM 252 H2 HOH A 84 39.971 7.175 42.145 1.00 0.00 H -HETATM 253 O HOH A 85 17.844 2.939 46.079 1.00 0.00 O -HETATM 254 H1 HOH A 85 17.782 2.522 46.939 1.00 0.00 H -HETATM 255 H2 HOH A 85 17.727 2.225 45.455 1.00 0.00 H -HETATM 256 O HOH A 86 48.868 44.392 42.012 1.00 0.00 O -HETATM 257 H1 HOH A 86 48.161 44.921 42.382 1.00 0.00 H -HETATM 258 H2 HOH A 86 48.464 43.922 41.285 1.00 0.00 H -HETATM 259 O HOH A 87 29.407 25.249 43.329 1.00 0.00 O -HETATM 260 H1 HOH A 87 29.004 24.976 42.504 1.00 0.00 H -HETATM 261 H2 HOH A 87 29.695 24.435 43.738 1.00 0.00 H -HETATM 262 O HOH A 88 11.728 38.155 2.936 1.00 0.00 O -HETATM 263 H1 HOH A 88 11.152 38.841 2.599 1.00 0.00 H -HETATM 264 H2 HOH A 88 11.829 37.545 2.207 1.00 0.00 H -HETATM 265 O HOH A 89 42.251 38.405 24.935 1.00 0.00 O -HETATM 266 H1 HOH A 89 43.208 38.419 24.973 1.00 0.00 H -HETATM 267 H2 HOH A 89 41.971 38.828 25.744 1.00 0.00 H -HETATM 268 O HOH A 90 21.103 25.734 44.801 1.00 0.00 O -HETATM 269 H1 HOH A 90 21.103 25.320 43.938 1.00 0.00 H -HETATM 270 H2 HOH A 90 22.026 25.882 44.999 1.00 0.00 H -HETATM 271 O HOH A 91 0.427 32.871 38.868 1.00 0.00 O -HETATM 272 H1 HOH A 91 0.998 33.597 38.616 1.00 0.00 H -HETATM 273 H2 HOH A 91 0.003 32.604 38.054 1.00 0.00 H -HETATM 274 O HOH A 92 49.217 30.965 18.351 1.00 0.00 O -HETATM 275 H1 HOH A 92 49.378 30.404 17.592 1.00 0.00 H -HETATM 276 H2 HOH A 92 48.768 31.730 17.994 1.00 0.00 H -HETATM 277 O HOH A 93 25.706 7.944 23.915 1.00 0.00 O -HETATM 278 H1 HOH A 93 26.560 7.688 24.263 1.00 0.00 H -HETATM 279 H2 HOH A 93 25.078 7.409 24.397 1.00 0.00 H -HETATM 280 O HOH A 94 1.609 42.292 37.577 1.00 0.00 O -HETATM 281 H1 HOH A 94 1.026 41.831 38.181 1.00 0.00 H -HETATM 282 H2 HOH A 94 2.485 42.149 37.931 1.00 0.00 H -HETATM 283 O HOH A 95 20.995 43.565 32.784 1.00 0.00 O -HETATM 284 H1 HOH A 95 20.286 43.882 33.344 1.00 0.00 H -HETATM 285 H2 HOH A 95 21.431 42.892 33.304 1.00 0.00 H -HETATM 286 O HOH A 96 31.514 3.565 5.591 1.00 0.00 O -HETATM 287 H1 HOH A 96 31.494 4.522 5.578 1.00 0.00 H -HETATM 288 H2 HOH A 96 30.612 3.307 5.770 1.00 0.00 H -HETATM 289 O HOH A 97 38.892 31.994 3.332 1.00 0.00 O -HETATM 290 H1 HOH A 97 38.892 32.717 2.705 1.00 0.00 H -HETATM 291 H2 HOH A 97 39.718 31.540 3.178 1.00 0.00 H -HETATM 292 O HOH A 98 30.446 33.862 11.753 1.00 0.00 O -HETATM 293 H1 HOH A 98 31.336 34.106 11.499 1.00 0.00 H -HETATM 294 H2 HOH A 98 30.510 33.648 12.682 1.00 0.00 H -HETATM 295 O HOH A 99 20.091 47.050 42.681 1.00 0.00 O -HETATM 296 H1 HOH A 99 19.353 47.461 42.231 1.00 0.00 H -HETATM 297 H2 HOH A 99 20.324 46.305 42.130 1.00 0.00 H -HETATM 298 O HOH A 100 14.273 31.618 29.238 1.00 0.00 O -HETATM 299 H1 HOH A 100 14.599 30.727 29.116 1.00 0.00 H -HETATM 300 H2 HOH A 100 14.952 32.057 29.747 1.00 0.00 H -HETATM 301 O HOH A 101 38.422 40.348 29.570 1.00 0.00 O -HETATM 302 H1 HOH A 101 39.052 39.635 29.458 1.00 0.00 H -HETATM 303 H2 HOH A 101 38.951 41.143 29.548 1.00 0.00 H -HETATM 304 O HOH A 102 7.507 47.780 9.342 1.00 0.00 O -HETATM 305 H1 HOH A 102 7.159 48.577 8.942 1.00 0.00 H -HETATM 306 H2 HOH A 102 7.977 47.340 8.636 1.00 0.00 H -HETATM 307 O HOH A 103 16.880 25.590 41.072 1.00 0.00 O -HETATM 308 H1 HOH A 103 17.419 25.940 40.362 1.00 0.00 H -HETATM 309 H2 HOH A 103 16.080 25.293 40.644 1.00 0.00 H -HETATM 310 O HOH A 104 27.531 1.908 35.206 1.00 0.00 O -HETATM 311 H1 HOH A 104 28.133 2.044 35.938 1.00 0.00 H -HETATM 312 H2 HOH A 104 26.698 2.265 35.509 1.00 0.00 H -HETATM 313 O HOH A 105 18.598 9.178 45.643 1.00 0.00 O -HETATM 314 H1 HOH A 105 18.553 8.792 46.518 1.00 0.00 H -HETATM 315 H2 HOH A 105 19.004 10.033 45.776 1.00 0.00 H -HETATM 316 O HOH A 106 35.802 8.011 11.689 1.00 0.00 O -HETATM 317 H1 HOH A 106 36.071 8.630 12.368 1.00 0.00 H -HETATM 318 H2 HOH A 106 36.581 7.892 11.148 1.00 0.00 H -HETATM 319 O HOH A 107 5.967 41.290 20.414 1.00 0.00 O -HETATM 320 H1 HOH A 107 5.324 40.621 20.181 1.00 0.00 H -HETATM 321 H2 HOH A 107 5.910 41.935 19.712 1.00 0.00 H -HETATM 322 O HOH A 108 7.595 18.776 47.511 1.00 0.00 O -HETATM 323 H1 HOH A 108 7.337 19.119 48.367 1.00 0.00 H -HETATM 324 H2 HOH A 108 8.057 17.963 47.706 1.00 0.00 H -HETATM 325 O HOH A 109 27.414 33.262 9.719 1.00 0.00 O -HETATM 326 H1 HOH A 109 26.718 33.338 10.373 1.00 0.00 H -HETATM 327 H2 HOH A 109 27.732 32.366 9.808 1.00 0.00 H -HETATM 328 O HOH A 110 14.293 34.508 44.917 1.00 0.00 O -HETATM 329 H1 HOH A 110 13.783 33.838 44.461 1.00 0.00 H -HETATM 330 H2 HOH A 110 15.090 34.059 45.193 1.00 0.00 H -HETATM 331 O HOH A 111 4.375 30.138 15.856 1.00 0.00 O -HETATM 332 H1 HOH A 111 4.898 30.914 16.059 1.00 0.00 H -HETATM 333 H2 HOH A 111 4.968 29.567 15.372 1.00 0.00 H -HETATM 334 O HOH A 112 44.428 30.610 4.467 1.00 0.00 O -HETATM 335 H1 HOH A 112 44.480 30.632 3.511 1.00 0.00 H -HETATM 336 H2 HOH A 112 45.289 30.900 4.763 1.00 0.00 H -HETATM 337 O HOH A 113 46.672 22.349 36.545 1.00 0.00 O -HETATM 338 H1 HOH A 113 46.225 23.169 36.334 1.00 0.00 H -HETATM 339 H2 HOH A 113 47.272 22.206 35.815 1.00 0.00 H -HETATM 340 O HOH A 114 20.688 38.088 21.293 1.00 0.00 O -HETATM 341 H1 HOH A 114 21.467 37.833 20.799 1.00 0.00 H -HETATM 342 H2 HOH A 114 20.980 38.125 22.202 1.00 0.00 H -HETATM 343 O HOH A 115 14.919 39.637 48.870 1.00 0.00 O -HETATM 344 H1 HOH A 115 14.463 40.350 48.422 1.00 0.00 H -HETATM 345 H2 HOH A 115 15.575 39.338 48.244 1.00 0.00 H -HETATM 346 O HOH A 116 5.498 15.531 41.933 1.00 0.00 O -HETATM 347 H1 HOH A 116 4.944 15.058 42.554 1.00 0.00 H -HETATM 348 H2 HOH A 116 6.381 15.452 42.289 1.00 0.00 H -HETATM 349 O HOH A 117 11.622 13.254 49.280 1.00 0.00 O -HETATM 350 H1 HOH A 117 11.424 12.793 48.465 1.00 0.00 H -HETATM 351 H2 HOH A 117 10.790 13.642 49.546 1.00 0.00 H -HETATM 352 O HOH A 118 31.956 15.269 12.934 1.00 0.00 O -HETATM 353 H1 HOH A 118 32.097 14.348 13.151 1.00 0.00 H -HETATM 354 H2 HOH A 118 32.782 15.698 13.150 1.00 0.00 H -HETATM 355 O HOH A 119 22.286 23.872 39.145 1.00 0.00 O -HETATM 356 H1 HOH A 119 23.042 23.531 39.623 1.00 0.00 H -HETATM 357 H2 HOH A 119 22.522 23.782 38.223 1.00 0.00 H -HETATM 358 O HOH A 120 11.045 43.884 36.405 1.00 0.00 O -HETATM 359 H1 HOH A 120 11.107 43.563 37.305 1.00 0.00 H -HETATM 360 H2 HOH A 120 10.896 43.101 35.879 1.00 0.00 H -HETATM 361 O HOH A 121 22.992 7.941 1.949 1.00 0.00 O -HETATM 362 H1 HOH A 121 22.504 7.247 1.506 1.00 0.00 H -HETATM 363 H2 HOH A 121 22.578 8.751 1.655 1.00 0.00 H -HETATM 364 O HOH A 122 5.889 34.711 37.399 1.00 0.00 O -HETATM 365 H1 HOH A 122 5.072 34.218 37.478 1.00 0.00 H -HETATM 366 H2 HOH A 122 5.884 35.044 36.503 1.00 0.00 H -HETATM 367 O HOH A 123 47.497 36.247 46.703 1.00 0.00 O -HETATM 368 H1 HOH A 123 47.488 36.859 45.966 1.00 0.00 H -HETATM 369 H2 HOH A 123 47.618 35.388 46.302 1.00 0.00 H -HETATM 370 O HOH A 124 40.451 48.946 44.772 1.00 0.00 O -HETATM 371 H1 HOH A 124 41.223 49.293 44.325 1.00 0.00 H -HETATM 372 H2 HOH A 124 39.712 49.247 44.246 1.00 0.00 H -HETATM 373 O HOH A 125 16.433 42.097 39.528 1.00 0.00 O -HETATM 374 H1 HOH A 125 16.730 41.559 38.794 1.00 0.00 H -HETATM 375 H2 HOH A 125 16.062 41.473 40.149 1.00 0.00 H -HETATM 376 O HOH A 126 31.541 38.601 7.207 1.00 0.00 O -HETATM 377 H1 HOH A 126 32.086 38.464 6.431 1.00 0.00 H -HETATM 378 H2 HOH A 126 30.841 37.956 7.128 1.00 0.00 H -HETATM 379 O HOH A 127 0.612 37.295 6.270 1.00 0.00 O -HETATM 380 H1 HOH A 127 0.905 37.597 5.410 1.00 0.00 H -HETATM 381 H2 HOH A 127 0.055 38.000 6.596 1.00 0.00 H -HETATM 382 O HOH A 128 46.443 12.298 5.973 1.00 0.00 O -HETATM 383 H1 HOH A 128 46.958 12.424 6.770 1.00 0.00 H -HETATM 384 H2 HOH A 128 45.535 12.379 6.257 1.00 0.00 H -HETATM 385 O HOH A 129 47.549 23.231 47.613 1.00 0.00 O -HETATM 386 H1 HOH A 129 48.268 22.632 47.412 1.00 0.00 H -HETATM 387 H2 HOH A 129 47.188 23.469 46.760 1.00 0.00 H -HETATM 388 O HOH A 130 38.046 16.133 27.846 1.00 0.00 O -HETATM 389 H1 HOH A 130 38.703 16.784 28.091 1.00 0.00 H -HETATM 390 H2 HOH A 130 37.299 16.319 28.412 1.00 0.00 H -HETATM 391 O HOH A 131 21.243 24.954 15.010 1.00 0.00 O -HETATM 392 H1 HOH A 131 21.504 25.816 14.687 1.00 0.00 H -HETATM 393 H2 HOH A 131 21.727 24.336 14.464 1.00 0.00 H -HETATM 394 O HOH A 132 6.098 0.851 4.968 1.00 0.00 O -HETATM 395 H1 HOH A 132 5.664 0.005 5.081 1.00 0.00 H -HETATM 396 H2 HOH A 132 5.702 1.222 4.181 1.00 0.00 H -HETATM 397 O HOH A 133 35.004 49.306 48.884 1.00 0.00 O -HETATM 398 H1 HOH A 133 35.905 49.042 48.698 1.00 0.00 H -HETATM 399 H2 HOH A 133 34.818 49.995 48.249 1.00 0.00 H -HETATM 400 O HOH A 134 41.038 31.736 7.277 1.00 0.00 O -HETATM 401 H1 HOH A 134 41.633 32.058 7.954 1.00 0.00 H -HETATM 402 H2 HOH A 134 40.168 31.995 7.577 1.00 0.00 H -HETATM 403 O HOH A 135 26.669 36.906 6.867 1.00 0.00 O -HETATM 404 H1 HOH A 135 25.717 36.997 6.829 1.00 0.00 H -HETATM 405 H2 HOH A 135 26.855 36.108 6.376 1.00 0.00 H -HETATM 406 O HOH A 136 21.380 16.109 7.514 1.00 0.00 O -HETATM 407 H1 HOH A 136 22.215 15.786 7.852 1.00 0.00 H -HETATM 408 H2 HOH A 136 21.342 15.789 6.615 1.00 0.00 H -HETATM 409 O HOH A 137 46.839 3.073 42.554 1.00 0.00 O -HETATM 410 H1 HOH A 137 46.920 3.851 43.105 1.00 0.00 H -HETATM 411 H2 HOH A 137 47.730 2.734 42.481 1.00 0.00 H -HETATM 412 O HOH A 138 16.644 32.128 47.096 1.00 0.00 O -HETATM 413 H1 HOH A 138 15.724 32.210 47.349 1.00 0.00 H -HETATM 414 H2 HOH A 138 17.117 32.069 47.924 1.00 0.00 H -HETATM 415 O HOH A 139 16.403 48.566 28.807 1.00 0.00 O -HETATM 416 H1 HOH A 139 16.918 48.625 29.612 1.00 0.00 H -HETATM 417 H2 HOH A 139 16.065 47.672 28.802 1.00 0.00 H -HETATM 418 O HOH A 140 5.299 25.530 19.192 1.00 0.00 O -HETATM 419 H1 HOH A 140 5.558 25.981 19.995 1.00 0.00 H -HETATM 420 H2 HOH A 140 4.484 25.085 19.417 1.00 0.00 H -HETATM 421 O HOH A 141 18.139 29.710 0.636 1.00 0.00 O -HETATM 422 H1 HOH A 141 18.427 30.299 1.333 1.00 0.00 H -HETATM 423 H2 HOH A 141 18.947 29.406 0.227 1.00 0.00 H -HETATM 424 O HOH A 142 48.630 38.232 31.076 1.00 0.00 O -HETATM 425 H1 HOH A 142 47.989 38.511 31.730 1.00 0.00 H -HETATM 426 H2 HOH A 142 48.111 37.810 30.394 1.00 0.00 H -HETATM 427 O HOH A 143 44.693 31.708 7.745 1.00 0.00 O -HETATM 428 H1 HOH A 143 43.961 31.504 7.163 1.00 0.00 H -HETATM 429 H2 HOH A 143 45.003 32.563 7.452 1.00 0.00 H -HETATM 430 O HOH A 144 44.045 8.301 26.038 1.00 0.00 O -HETATM 431 H1 HOH A 144 43.385 8.786 26.534 1.00 0.00 H -HETATM 432 H2 HOH A 144 43.700 8.266 25.147 1.00 0.00 H -HETATM 433 O HOH A 145 2.437 23.621 30.311 1.00 0.00 O -HETATM 434 H1 HOH A 145 2.809 23.674 31.192 1.00 0.00 H -HETATM 435 H2 HOH A 145 3.188 23.470 29.741 1.00 0.00 H -HETATM 436 O HOH A 146 32.696 21.306 12.777 1.00 0.00 O -HETATM 437 H1 HOH A 146 31.747 21.201 12.696 1.00 0.00 H -HETATM 438 H2 HOH A 146 32.835 22.251 12.766 1.00 0.00 H -HETATM 439 O HOH A 147 9.841 15.239 15.184 1.00 0.00 O -HETATM 440 H1 HOH A 147 10.627 15.723 14.930 1.00 0.00 H -HETATM 441 H2 HOH A 147 9.147 15.599 14.635 1.00 0.00 H -HETATM 442 O HOH A 148 38.483 44.372 36.216 1.00 0.00 O -HETATM 443 H1 HOH A 148 38.996 43.818 36.805 1.00 0.00 H -HETATM 444 H2 HOH A 148 38.715 45.265 36.460 1.00 0.00 H -HETATM 445 O HOH A 149 23.546 29.948 49.958 1.00 0.00 O -HETATM 446 H1 HOH A 149 22.849 29.881 49.305 1.00 0.00 H -HETATM 447 H2 HOH A 149 23.997 30.764 49.748 1.00 0.00 H -HETATM 448 O HOH A 150 32.581 40.735 7.418 1.00 0.00 O -HETATM 449 H1 HOH A 150 32.644 40.750 8.373 1.00 0.00 H -HETATM 450 H2 HOH A 150 31.833 41.294 7.216 1.00 0.00 H -HETATM 451 O HOH A 151 11.491 49.695 21.664 1.00 0.00 O -HETATM 452 H1 HOH A 151 11.081 49.877 20.818 1.00 0.00 H -HETATM 453 H2 HOH A 151 10.881 49.108 22.107 1.00 0.00 H -HETATM 454 O HOH A 152 42.077 18.402 9.716 1.00 0.00 O -HETATM 455 H1 HOH A 152 41.765 18.746 8.879 1.00 0.00 H -HETATM 456 H2 HOH A 152 43.003 18.216 9.570 1.00 0.00 H -HETATM 457 O HOH A 153 9.811 32.811 21.913 1.00 0.00 O -HETATM 458 H1 HOH A 153 8.998 32.374 21.661 1.00 0.00 H -HETATM 459 H2 HOH A 153 9.858 33.580 21.347 1.00 0.00 H -HETATM 460 O HOH A 154 31.511 3.291 2.057 1.00 0.00 O -HETATM 461 H1 HOH A 154 32.047 2.498 2.016 1.00 0.00 H -HETATM 462 H2 HOH A 154 32.012 3.945 1.574 1.00 0.00 H -HETATM 463 O HOH A 155 30.609 34.589 32.551 1.00 0.00 O -HETATM 464 H1 HOH A 155 29.844 34.976 32.126 1.00 0.00 H -HETATM 465 H2 HOH A 155 31.355 34.921 32.056 1.00 0.00 H -HETATM 466 O HOH A 156 33.475 41.242 16.494 1.00 0.00 O -HETATM 467 H1 HOH A 156 34.136 40.925 15.879 1.00 0.00 H -HETATM 468 H2 HOH A 156 32.680 41.330 15.972 1.00 0.00 H -HETATM 469 O HOH A 157 37.770 16.970 40.700 1.00 0.00 O -HETATM 470 H1 HOH A 157 38.390 16.990 39.971 1.00 0.00 H -HETATM 471 H2 HOH A 157 38.181 16.406 41.353 1.00 0.00 H -HETATM 472 O HOH A 158 20.332 8.906 24.932 1.00 0.00 O -HETATM 473 H1 HOH A 158 20.661 8.529 24.116 1.00 0.00 H -HETATM 474 H2 HOH A 158 21.026 9.494 25.224 1.00 0.00 H -HETATM 475 O HOH A 159 19.913 40.848 43.124 1.00 0.00 O -HETATM 476 H1 HOH A 159 19.615 39.968 43.358 1.00 0.00 H -HETATM 477 H2 HOH A 159 20.571 40.707 42.445 1.00 0.00 H -HETATM 478 O HOH A 160 34.903 15.713 44.966 1.00 0.00 O -HETATM 479 H1 HOH A 160 35.157 14.856 45.309 1.00 0.00 H -HETATM 480 H2 HOH A 160 35.256 16.339 45.596 1.00 0.00 H -HETATM 481 O HOH A 161 16.756 4.892 32.410 1.00 0.00 O -HETATM 482 H1 HOH A 161 17.588 4.435 32.531 1.00 0.00 H -HETATM 483 H2 HOH A 161 16.267 4.346 31.797 1.00 0.00 H -HETATM 484 O HOH A 162 20.926 29.788 22.021 1.00 0.00 O -HETATM 485 H1 HOH A 162 20.371 29.944 22.785 1.00 0.00 H -HETATM 486 H2 HOH A 162 20.506 29.065 21.560 1.00 0.00 H -HETATM 487 O HOH A 163 46.571 5.620 8.627 1.00 0.00 O -HETATM 488 H1 HOH A 163 45.774 6.150 8.622 1.00 0.00 H -HETATM 489 H2 HOH A 163 46.344 4.838 8.126 1.00 0.00 H -HETATM 490 O HOH A 164 27.339 13.897 10.465 1.00 0.00 O -HETATM 491 H1 HOH A 164 26.823 13.481 9.773 1.00 0.00 H -HETATM 492 H2 HOH A 164 27.585 14.747 10.105 1.00 0.00 H -HETATM 493 O HOH A 165 31.281 11.457 16.843 1.00 0.00 O -HETATM 494 H1 HOH A 165 31.381 12.270 17.339 1.00 0.00 H -HETATM 495 H2 HOH A 165 30.456 11.086 17.152 1.00 0.00 H -HETATM 496 O HOH A 166 11.629 43.905 25.743 1.00 0.00 O -HETATM 497 H1 HOH A 166 11.144 44.318 25.029 1.00 0.00 H -HETATM 498 H2 HOH A 166 12.297 44.544 25.983 1.00 0.00 H -HETATM 499 O HOH A 167 27.593 49.424 46.476 1.00 0.00 O -HETATM 500 H1 HOH A 167 26.866 49.956 46.800 1.00 0.00 H -HETATM 501 H2 HOH A 167 28.221 49.409 47.196 1.00 0.00 H -HETATM 502 O HOH A 168 7.488 38.316 1.522 1.00 0.00 O -HETATM 503 H1 HOH A 168 8.039 37.540 1.632 1.00 0.00 H -HETATM 504 H2 HOH A 168 8.098 39.051 1.544 1.00 0.00 H -HETATM 505 O HOH A 169 27.930 3.077 22.804 1.00 0.00 O -HETATM 506 H1 HOH A 169 26.987 2.957 22.693 1.00 0.00 H -HETATM 507 H2 HOH A 169 28.318 2.674 22.029 1.00 0.00 H -HETATM 508 O HOH A 170 22.588 29.803 25.328 1.00 0.00 O -HETATM 509 H1 HOH A 170 21.955 30.513 25.222 1.00 0.00 H -HETATM 510 H2 HOH A 170 22.778 29.786 26.264 1.00 0.00 H -HETATM 511 O HOH A 171 25.079 2.225 6.224 1.00 0.00 O -HETATM 512 H1 HOH A 171 24.301 2.512 5.746 1.00 0.00 H -HETATM 513 H2 HOH A 171 25.796 2.730 5.844 1.00 0.00 H -HETATM 514 O HOH A 172 43.046 26.916 5.457 1.00 0.00 O -HETATM 515 H1 HOH A 172 43.690 26.899 6.164 1.00 0.00 H -HETATM 516 H2 HOH A 172 42.805 26.001 5.327 1.00 0.00 H -HETATM 517 O HOH A 173 42.017 2.030 33.274 1.00 0.00 O -HETATM 518 H1 HOH A 173 41.953 2.026 32.319 1.00 0.00 H -HETATM 519 H2 HOH A 173 41.156 1.744 33.575 1.00 0.00 H -HETATM 520 O HOH A 174 38.595 41.652 23.812 1.00 0.00 O -HETATM 521 H1 HOH A 174 38.786 40.916 23.230 1.00 0.00 H -HETATM 522 H2 HOH A 174 37.846 42.089 23.411 1.00 0.00 H -HETATM 523 O HOH A 175 16.200 44.305 42.349 1.00 0.00 O -HETATM 524 H1 HOH A 175 15.472 44.103 42.937 1.00 0.00 H -HETATM 525 H2 HOH A 175 15.925 45.096 41.888 1.00 0.00 H -HETATM 526 O HOH A 176 4.993 29.996 4.393 1.00 0.00 O -HETATM 527 H1 HOH A 176 5.739 29.751 4.940 1.00 0.00 H -HETATM 528 H2 HOH A 176 5.380 30.247 3.556 1.00 0.00 H -HETATM 529 O HOH A 177 3.473 49.333 39.885 1.00 0.00 O -HETATM 530 H1 HOH A 177 4.355 49.360 40.256 1.00 0.00 H -HETATM 531 H2 HOH A 177 2.983 49.988 40.379 1.00 0.00 H -HETATM 532 O HOH A 178 14.655 12.992 2.773 1.00 0.00 O -HETATM 533 H1 HOH A 178 15.231 13.741 2.929 1.00 0.00 H -HETATM 534 H2 HOH A 178 13.786 13.299 3.023 1.00 0.00 H -HETATM 535 O HOH A 179 43.176 23.824 5.206 1.00 0.00 O -HETATM 536 H1 HOH A 179 42.999 22.997 5.654 1.00 0.00 H -HETATM 537 H2 HOH A 179 42.849 23.693 4.318 1.00 0.00 H -HETATM 538 O HOH A 180 5.085 4.543 3.763 1.00 0.00 O -HETATM 539 H1 HOH A 180 4.738 5.299 4.237 1.00 0.00 H -HETATM 540 H2 HOH A 180 4.670 3.788 4.177 1.00 0.00 H -HETATM 541 O HOH A 181 49.920 46.860 39.697 1.00 0.00 O -HETATM 542 H1 HOH A 181 49.453 47.197 40.462 1.00 0.00 H -HETATM 543 H2 HOH A 181 49.996 45.921 39.854 1.00 0.00 H -HETATM 544 O HOH A 182 13.467 6.961 32.688 1.00 0.00 O -HETATM 545 H1 HOH A 182 13.391 6.127 32.225 1.00 0.00 H -HETATM 546 H2 HOH A 182 12.870 7.548 32.226 1.00 0.00 H -HETATM 547 O HOH A 183 32.681 32.570 2.170 1.00 0.00 O -HETATM 548 H1 HOH A 183 31.816 32.673 2.568 1.00 0.00 H -HETATM 549 H2 HOH A 183 32.524 32.639 1.231 1.00 0.00 H -HETATM 550 O HOH A 184 30.853 7.823 25.435 1.00 0.00 O -HETATM 551 H1 HOH A 184 30.277 7.067 25.320 1.00 0.00 H -HETATM 552 H2 HOH A 184 30.466 8.313 26.158 1.00 0.00 H -HETATM 553 O HOH A 185 1.430 4.582 47.854 1.00 0.00 O -HETATM 554 H1 HOH A 185 0.995 5.062 48.559 1.00 0.00 H -HETATM 555 H2 HOH A 185 1.201 3.667 48.008 1.00 0.00 H -HETATM 556 O HOH A 186 30.226 37.405 24.165 1.00 0.00 O -HETATM 557 H1 HOH A 186 29.723 36.592 24.217 1.00 0.00 H -HETATM 558 H2 HOH A 186 31.136 37.134 24.271 1.00 0.00 H -HETATM 559 O HOH A 187 22.862 37.691 5.296 1.00 0.00 O -HETATM 560 H1 HOH A 187 23.478 37.523 6.010 1.00 0.00 H -HETATM 561 H2 HOH A 187 22.556 38.583 5.447 1.00 0.00 H -HETATM 562 O HOH A 188 40.674 39.983 41.945 1.00 0.00 O -HETATM 563 H1 HOH A 188 39.952 39.551 41.488 1.00 0.00 H -HETATM 564 H2 HOH A 188 40.717 40.855 41.557 1.00 0.00 H -HETATM 565 O HOH A 189 11.523 0.251 34.418 1.00 0.00 O -HETATM 566 H1 HOH A 189 11.552 1.203 34.523 1.00 0.00 H -HETATM 567 H2 HOH A 189 12.332 0.034 33.959 1.00 0.00 H -HETATM 568 O HOH A 190 1.773 22.373 3.296 1.00 0.00 O -HETATM 569 H1 HOH A 190 2.003 21.712 3.949 1.00 0.00 H -HETATM 570 H2 HOH A 190 2.171 23.179 3.617 1.00 0.00 H -HETATM 571 O HOH A 191 48.516 26.257 29.814 1.00 0.00 O -HETATM 572 H1 HOH A 191 49.335 26.730 29.959 1.00 0.00 H -HETATM 573 H2 HOH A 191 47.838 26.929 29.864 1.00 0.00 H -HETATM 574 O HOH A 192 48.953 31.403 4.436 1.00 0.00 O -HETATM 575 H1 HOH A 192 48.478 32.172 4.118 1.00 0.00 H -HETATM 576 H2 HOH A 192 49.079 30.860 3.660 1.00 0.00 H -HETATM 577 O HOH A 193 9.456 5.978 43.179 1.00 0.00 O -HETATM 578 H1 HOH A 193 8.979 6.259 43.960 1.00 0.00 H -HETATM 579 H2 HOH A 193 9.297 6.669 42.539 1.00 0.00 H -HETATM 580 O HOH A 194 31.701 9.900 37.973 1.00 0.00 O -HETATM 581 H1 HOH A 194 31.991 10.601 38.557 1.00 0.00 H -HETATM 582 H2 HOH A 194 30.793 9.739 38.221 1.00 0.00 H -HETATM 583 O HOH A 195 28.190 36.953 9.904 1.00 0.00 O -HETATM 584 H1 HOH A 195 27.972 37.357 9.064 1.00 0.00 H -HETATM 585 H2 HOH A 195 28.220 37.682 10.521 1.00 0.00 H -HETATM 586 O HOH A 196 17.262 25.041 12.174 1.00 0.00 O -HETATM 587 H1 HOH A 196 17.569 24.489 11.455 1.00 0.00 H -HETATM 588 H2 HOH A 196 16.388 25.321 11.908 1.00 0.00 H -HETATM 589 O HOH A 197 39.014 22.758 12.611 1.00 0.00 O -HETATM 590 H1 HOH A 197 39.097 22.274 11.789 1.00 0.00 H -HETATM 591 H2 HOH A 197 38.732 22.105 13.249 1.00 0.00 H -HETATM 592 O HOH A 198 39.306 24.018 2.933 1.00 0.00 O -HETATM 593 H1 HOH A 198 39.429 23.069 2.976 1.00 0.00 H -HETATM 594 H2 HOH A 198 38.692 24.150 2.213 1.00 0.00 H -HETATM 595 O HOH A 199 28.771 49.695 4.931 1.00 0.00 O -HETATM 596 H1 HOH A 199 29.215 49.569 5.770 1.00 0.00 H -HETATM 597 H2 HOH A 199 27.896 50.000 5.165 1.00 0.00 H -HETATM 598 O HOH A 200 10.530 26.023 15.999 1.00 0.00 O -HETATM 599 H1 HOH A 200 9.654 26.032 15.614 1.00 0.00 H -HETATM 600 H2 HOH A 200 10.936 26.832 15.695 1.00 0.00 H -HETATM 601 O HOH A 201 24.417 25.009 1.612 1.00 0.00 O -HETATM 602 H1 HOH A 201 24.564 25.877 1.235 1.00 0.00 H -HETATM 603 H2 HOH A 201 23.681 25.127 2.209 1.00 0.00 H -HETATM 604 O HOH A 202 9.546 41.461 48.203 1.00 0.00 O -HETATM 605 H1 HOH A 202 9.050 41.833 48.933 1.00 0.00 H -HETATM 606 H2 HOH A 202 9.653 40.539 48.429 1.00 0.00 H -HETATM 607 O HOH A 203 16.056 32.958 11.056 1.00 0.00 O -HETATM 608 H1 HOH A 203 15.565 32.495 10.378 1.00 0.00 H -HETATM 609 H2 HOH A 203 15.984 33.881 10.818 1.00 0.00 H -HETATM 610 O HOH A 204 10.169 24.718 30.067 1.00 0.00 O -HETATM 611 H1 HOH A 204 9.679 24.897 29.265 1.00 0.00 H -HETATM 612 H2 HOH A 204 10.010 23.793 30.247 1.00 0.00 H -HETATM 613 O HOH A 205 49.646 43.995 44.122 1.00 0.00 O -HETATM 614 H1 HOH A 205 49.398 44.688 44.735 1.00 0.00 H -HETATM 615 H2 HOH A 205 49.244 43.204 44.476 1.00 0.00 H -HETATM 616 O HOH A 206 23.292 31.088 29.956 1.00 0.00 O -HETATM 617 H1 HOH A 206 23.270 31.292 29.021 1.00 0.00 H -HETATM 618 H2 HOH A 206 23.823 31.781 30.343 1.00 0.00 H -HETATM 619 O HOH A 207 21.321 4.258 15.291 1.00 0.00 O -HETATM 620 H1 HOH A 207 21.469 3.639 14.575 1.00 0.00 H -HETATM 621 H2 HOH A 207 20.633 4.837 14.970 1.00 0.00 H -HETATM 622 O HOH A 208 45.943 25.910 40.486 1.00 0.00 O -HETATM 623 H1 HOH A 208 45.493 26.516 39.897 1.00 0.00 H -HETATM 624 H2 HOH A 208 46.835 25.862 40.147 1.00 0.00 H -HETATM 625 O HOH A 209 23.763 21.646 21.049 1.00 0.00 O -HETATM 626 H1 HOH A 209 24.190 22.500 21.120 1.00 0.00 H -HETATM 627 H2 HOH A 209 24.428 21.073 20.673 1.00 0.00 H -HETATM 628 O HOH A 210 20.855 27.815 1.501 1.00 0.00 O -HETATM 629 H1 HOH A 210 21.576 27.617 2.099 1.00 0.00 H -HETATM 630 H2 HOH A 210 20.284 28.399 1.997 1.00 0.00 H -HETATM 631 O HOH A 211 24.108 37.417 9.267 1.00 0.00 O -HETATM 632 H1 HOH A 211 23.281 37.370 8.786 1.00 0.00 H -HETATM 633 H2 HOH A 211 24.117 38.293 9.648 1.00 0.00 H -HETATM 634 O HOH A 212 25.984 3.490 13.636 1.00 0.00 O -HETATM 635 H1 HOH A 212 25.368 2.881 14.043 1.00 0.00 H -HETATM 636 H2 HOH A 212 26.045 3.201 12.727 1.00 0.00 H -HETATM 637 O HOH A 213 3.720 24.943 2.909 1.00 0.00 O -HETATM 638 H1 HOH A 213 3.252 24.515 2.192 1.00 0.00 H -HETATM 639 H2 HOH A 213 4.124 24.227 3.396 1.00 0.00 H -HETATM 640 O HOH A 214 20.947 49.086 28.589 1.00 0.00 O -HETATM 641 H1 HOH A 214 20.279 49.751 28.758 1.00 0.00 H -HETATM 642 H2 HOH A 214 20.502 48.424 28.064 1.00 0.00 H -HETATM 643 O HOH A 215 47.409 30.486 45.729 1.00 0.00 O -HETATM 644 H1 HOH A 215 47.339 30.757 46.645 1.00 0.00 H -HETATM 645 H2 HOH A 215 48.072 29.799 45.731 1.00 0.00 H -HETATM 646 O HOH A 216 3.064 33.066 35.397 1.00 0.00 O -HETATM 647 H1 HOH A 216 3.249 33.762 34.766 1.00 0.00 H -HETATM 648 H2 HOH A 216 3.227 33.464 36.250 1.00 0.00 H -HETATM 649 O HOH A 217 41.111 49.499 25.079 1.00 0.00 O -HETATM 650 H1 HOH A 217 41.237 48.558 24.953 1.00 0.00 H -HETATM 651 H2 HOH A 217 41.645 49.715 25.841 1.00 0.00 H -HETATM 652 O HOH A 218 40.002 42.842 31.581 1.00 0.00 O -HETATM 653 H1 HOH A 218 40.050 43.663 32.072 1.00 0.00 H -HETATM 654 H2 HOH A 218 40.430 42.199 32.143 1.00 0.00 H -HETATM 655 O HOH A 219 11.100 16.528 7.630 1.00 0.00 O -HETATM 656 H1 HOH A 219 11.530 15.922 7.025 1.00 0.00 H -HETATM 657 H2 HOH A 219 10.643 17.149 7.066 1.00 0.00 H -HETATM 658 O HOH A 220 8.327 19.626 37.582 1.00 0.00 O -HETATM 659 H1 HOH A 220 8.540 20.009 36.731 1.00 0.00 H -HETATM 660 H2 HOH A 220 9.174 19.412 37.969 1.00 0.00 H -HETATM 661 O HOH A 221 8.611 32.444 38.427 1.00 0.00 O -HETATM 662 H1 HOH A 221 9.386 32.371 38.985 1.00 0.00 H -HETATM 663 H2 HOH A 221 8.647 33.333 38.079 1.00 0.00 H -HETATM 664 O HOH A 222 32.992 13.476 19.962 1.00 0.00 O -HETATM 665 H1 HOH A 222 32.991 12.665 20.470 1.00 0.00 H -HETATM 666 H2 HOH A 222 33.589 14.055 20.432 1.00 0.00 H -HETATM 667 O HOH A 223 46.724 33.958 21.015 1.00 0.00 O -HETATM 668 H1 HOH A 223 46.679 34.356 20.146 1.00 0.00 H -HETATM 669 H2 HOH A 223 47.567 33.508 21.031 1.00 0.00 H -HETATM 670 O HOH A 224 7.194 33.808 26.261 1.00 0.00 O -HETATM 671 H1 HOH A 224 6.240 33.873 26.214 1.00 0.00 H -HETATM 672 H2 HOH A 224 7.366 32.878 26.397 1.00 0.00 H -HETATM 673 O HOH A 225 8.135 41.762 30.866 1.00 0.00 O -HETATM 674 H1 HOH A 225 7.579 42.479 30.560 1.00 0.00 H -HETATM 675 H2 HOH A 225 7.586 41.276 31.478 1.00 0.00 H -HETATM 676 O HOH A 226 24.786 22.809 15.681 1.00 0.00 O -HETATM 677 H1 HOH A 226 24.469 23.592 15.230 1.00 0.00 H -HETATM 678 H2 HOH A 226 24.570 22.088 15.092 1.00 0.00 H -HETATM 679 O HOH A 227 9.390 48.700 12.541 1.00 0.00 O -HETATM 680 H1 HOH A 227 9.275 49.316 13.266 1.00 0.00 H -HETATM 681 H2 HOH A 227 9.347 47.837 12.949 1.00 0.00 H -HETATM 682 O HOH A 228 26.651 37.376 44.836 1.00 0.00 O -HETATM 683 H1 HOH A 228 26.908 36.600 45.334 1.00 0.00 H -HETATM 684 H2 HOH A 228 26.316 37.033 44.009 1.00 0.00 H -HETATM 685 O HOH A 229 46.070 2.407 17.247 1.00 0.00 O -HETATM 686 H1 HOH A 229 46.868 2.492 16.724 1.00 0.00 H -HETATM 687 H2 HOH A 229 45.639 1.626 16.904 1.00 0.00 H -HETATM 688 O HOH A 230 42.495 37.411 21.587 1.00 0.00 O -HETATM 689 H1 HOH A 230 42.178 36.673 21.066 1.00 0.00 H -HETATM 690 H2 HOH A 230 41.703 37.869 21.864 1.00 0.00 H -HETATM 691 O HOH A 231 22.092 33.705 44.529 1.00 0.00 O -HETATM 692 H1 HOH A 231 22.847 33.380 45.019 1.00 0.00 H -HETATM 693 H2 HOH A 231 21.433 33.018 44.617 1.00 0.00 H -HETATM 694 O HOH A 232 15.949 3.189 21.628 1.00 0.00 O -HETATM 695 H1 HOH A 232 15.480 3.488 20.848 1.00 0.00 H -HETATM 696 H2 HOH A 232 16.826 3.556 21.538 1.00 0.00 H -HETATM 697 O HOH A 233 44.107 47.629 38.976 1.00 0.00 O -HETATM 698 H1 HOH A 233 44.552 48.455 39.166 1.00 0.00 H -HETATM 699 H2 HOH A 233 43.524 47.492 39.721 1.00 0.00 H -HETATM 700 O HOH A 234 49.993 33.094 37.445 1.00 0.00 O -HETATM 701 H1 HOH A 234 49.409 32.397 37.145 1.00 0.00 H -HETATM 702 H2 HOH A 234 49.769 33.847 36.901 1.00 0.00 H -HETATM 703 O HOH A 235 26.841 6.559 12.164 1.00 0.00 O -HETATM 704 H1 HOH A 235 26.902 7.283 11.540 1.00 0.00 H -HETATM 705 H2 HOH A 235 27.379 5.867 11.785 1.00 0.00 H -HETATM 706 O HOH A 236 49.478 25.544 32.415 1.00 0.00 O -HETATM 707 H1 HOH A 236 49.343 24.895 31.724 1.00 0.00 H -HETATM 708 H2 HOH A 236 50.000 26.230 32.004 1.00 0.00 H -HETATM 709 O HOH A 237 44.802 47.887 15.447 1.00 0.00 O -HETATM 710 H1 HOH A 237 45.029 47.292 14.733 1.00 0.00 H -HETATM 711 H2 HOH A 237 43.919 48.187 15.241 1.00 0.00 H -HETATM 712 O HOH A 238 36.338 36.398 26.144 1.00 0.00 O -HETATM 713 H1 HOH A 238 37.125 36.085 25.697 1.00 0.00 H -HETATM 714 H2 HOH A 238 36.497 36.215 27.068 1.00 0.00 H -HETATM 715 O HOH A 239 47.968 42.245 9.473 1.00 0.00 O -HETATM 716 H1 HOH A 239 47.845 41.299 9.556 1.00 0.00 H -HETATM 717 H2 HOH A 239 47.223 42.540 8.953 1.00 0.00 H -HETATM 718 O HOH A 240 0.920 2.386 6.555 1.00 0.00 O -HETATM 719 H1 HOH A 240 1.303 2.603 7.406 1.00 0.00 H -HETATM 720 H2 HOH A 240 0.553 3.208 6.239 1.00 0.00 H -HETATM 721 O HOH A 241 19.757 22.689 38.075 1.00 0.00 O -HETATM 722 H1 HOH A 241 20.100 23.185 37.331 1.00 0.00 H -HETATM 723 H2 HOH A 241 19.583 21.817 37.724 1.00 0.00 H -HETATM 724 O HOH A 242 4.961 16.536 25.784 1.00 0.00 O -HETATM 725 H1 HOH A 242 5.816 16.910 25.571 1.00 0.00 H -HETATM 726 H2 HOH A 242 4.821 15.862 25.122 1.00 0.00 H -HETATM 727 O HOH A 243 4.778 33.764 3.987 1.00 0.00 O -HETATM 728 H1 HOH A 243 5.297 34.388 3.479 1.00 0.00 H -HETATM 729 H2 HOH A 243 4.078 33.494 3.395 1.00 0.00 H -HETATM 730 O HOH A 244 40.482 45.841 25.384 1.00 0.00 O -HETATM 731 H1 HOH A 244 39.828 45.174 25.593 1.00 0.00 H -HETATM 732 H2 HOH A 244 40.047 46.672 25.565 1.00 0.00 H -HETATM 733 O HOH A 245 8.226 3.152 7.200 1.00 0.00 O -HETATM 734 H1 HOH A 245 9.004 2.595 7.202 1.00 0.00 H -HETATM 735 H2 HOH A 245 8.503 3.953 6.760 1.00 0.00 H -HETATM 736 O HOH A 246 16.814 36.361 43.840 1.00 0.00 O -HETATM 737 H1 HOH A 246 17.170 35.478 43.742 1.00 0.00 H -HETATM 738 H2 HOH A 246 17.411 36.796 44.446 1.00 0.00 H -HETATM 739 O HOH A 247 12.467 39.184 43.949 1.00 0.00 O -HETATM 740 H1 HOH A 247 11.670 39.482 43.510 1.00 0.00 H -HETATM 741 H2 HOH A 247 13.172 39.673 43.529 1.00 0.00 H -HETATM 742 O HOH A 248 45.796 46.573 8.069 1.00 0.00 O -HETATM 743 H1 HOH A 248 46.209 46.854 7.252 1.00 0.00 H -HETATM 744 H2 HOH A 248 45.911 45.625 8.084 1.00 0.00 H -HETATM 745 O HOH A 249 31.636 17.425 3.673 1.00 0.00 O -HETATM 746 H1 HOH A 249 32.420 16.883 3.761 1.00 0.00 H -HETATM 747 H2 HOH A 249 30.973 16.836 3.318 1.00 0.00 H -HETATM 748 O HOH A 250 33.046 2.496 20.363 1.00 0.00 O -HETATM 749 H1 HOH A 250 33.609 2.155 19.668 1.00 0.00 H -HETATM 750 H2 HOH A 250 32.305 1.894 20.391 1.00 0.00 H -HETATM 751 O HOH A 251 22.488 47.553 16.015 1.00 0.00 O -HETATM 752 H1 HOH A 251 22.762 47.379 15.114 1.00 0.00 H -HETATM 753 H2 HOH A 251 21.591 47.230 16.061 1.00 0.00 H -HETATM 754 O HOH A 252 32.223 48.328 19.335 1.00 0.00 O -HETATM 755 H1 HOH A 252 32.516 49.240 19.324 1.00 0.00 H -HETATM 756 H2 HOH A 252 32.680 47.937 20.078 1.00 0.00 H -HETATM 757 O HOH A 253 39.221 15.712 12.464 1.00 0.00 O -HETATM 758 H1 HOH A 253 39.487 16.070 11.617 1.00 0.00 H -HETATM 759 H2 HOH A 253 39.252 14.764 12.346 1.00 0.00 H -HETATM 760 O HOH A 254 49.371 12.566 25.498 1.00 0.00 O -HETATM 761 H1 HOH A 254 50.000 13.280 25.603 1.00 0.00 H -HETATM 762 H2 HOH A 254 48.585 12.984 25.152 1.00 0.00 H -HETATM 763 O HOH A 255 45.767 20.725 4.049 1.00 0.00 O -HETATM 764 H1 HOH A 255 45.899 21.661 4.201 1.00 0.00 H -HETATM 765 H2 HOH A 255 46.636 20.340 4.144 1.00 0.00 H -HETATM 766 O HOH A 256 8.350 30.570 35.016 1.00 0.00 O -HETATM 767 H1 HOH A 256 8.545 31.304 35.600 1.00 0.00 H -HETATM 768 H2 HOH A 256 7.448 30.331 35.223 1.00 0.00 H -HETATM 769 O HOH A 257 6.668 2.583 17.425 1.00 0.00 O -HETATM 770 H1 HOH A 257 6.375 3.493 17.478 1.00 0.00 H -HETATM 771 H2 HOH A 257 5.862 2.069 17.439 1.00 0.00 H -HETATM 772 O HOH A 258 2.896 25.375 36.149 1.00 0.00 O -HETATM 773 H1 HOH A 258 3.799 25.483 35.851 1.00 0.00 H -HETATM 774 H2 HOH A 258 2.533 24.701 35.577 1.00 0.00 H -HETATM 775 O HOH A 259 37.926 46.308 28.242 1.00 0.00 O -HETATM 776 H1 HOH A 259 37.760 47.226 28.025 1.00 0.00 H -HETATM 777 H2 HOH A 259 38.650 46.334 28.865 1.00 0.00 H -HETATM 778 O HOH A 260 6.359 32.728 46.267 1.00 0.00 O -HETATM 779 H1 HOH A 260 7.261 32.587 46.555 1.00 0.00 H -HETATM 780 H2 HOH A 260 6.250 33.677 46.273 1.00 0.00 H -HETATM 781 O HOH A 261 35.511 30.025 15.336 1.00 0.00 O -HETATM 782 H1 HOH A 261 34.644 29.644 15.479 1.00 0.00 H -HETATM 783 H2 HOH A 261 36.080 29.569 15.953 1.00 0.00 H -HETATM 784 O HOH A 262 10.205 33.369 33.228 1.00 0.00 O -HETATM 785 H1 HOH A 262 10.445 32.547 32.800 1.00 0.00 H -HETATM 786 H2 HOH A 262 10.930 33.961 33.037 1.00 0.00 H -HETATM 787 O HOH A 263 13.272 34.118 7.111 1.00 0.00 O -HETATM 788 H1 HOH A 263 12.599 34.034 7.788 1.00 0.00 H -HETATM 789 H2 HOH A 263 14.060 33.752 7.508 1.00 0.00 H -HETATM 790 O HOH A 264 20.925 4.120 41.968 1.00 0.00 O -HETATM 791 H1 HOH A 264 20.815 4.206 41.021 1.00 0.00 H -HETATM 792 H2 HOH A 264 21.408 4.902 42.228 1.00 0.00 H -HETATM 793 O HOH A 265 15.922 44.150 37.173 1.00 0.00 O -HETATM 794 H1 HOH A 265 15.469 44.775 36.607 1.00 0.00 H -HETATM 795 H2 HOH A 265 16.570 43.736 36.606 1.00 0.00 H -HETATM 796 O HOH A 266 12.918 24.815 25.567 1.00 0.00 O -HETATM 797 H1 HOH A 266 12.389 24.170 25.098 1.00 0.00 H -HETATM 798 H2 HOH A 266 12.965 25.565 24.976 1.00 0.00 H -HETATM 799 O HOH A 267 43.154 0.800 18.471 1.00 0.00 O -HETATM 800 H1 HOH A 267 43.152 1.716 18.193 1.00 0.00 H -HETATM 801 H2 HOH A 267 43.517 0.816 19.354 1.00 0.00 H -HETATM 802 O HOH A 268 12.343 6.684 49.427 1.00 0.00 O -HETATM 803 H1 HOH A 268 12.251 7.448 49.997 1.00 0.00 H -HETATM 804 H2 HOH A 268 11.742 6.037 49.790 1.00 0.00 H -HETATM 805 O HOH A 269 27.065 7.953 36.916 1.00 0.00 O -HETATM 806 H1 HOH A 269 27.819 8.452 36.600 1.00 0.00 H -HETATM 807 H2 HOH A 269 26.959 7.248 36.281 1.00 0.00 H -HETATM 808 O HOH A 270 46.680 5.017 2.258 1.00 0.00 O -HETATM 809 H1 HOH A 270 45.904 4.541 2.553 1.00 0.00 H -HETATM 810 H2 HOH A 270 47.336 4.852 2.933 1.00 0.00 H -HETATM 811 O HOH A 271 37.122 27.106 20.471 1.00 0.00 O -HETATM 812 H1 HOH A 271 37.820 27.598 20.904 1.00 0.00 H -HETATM 813 H2 HOH A 271 36.341 27.644 20.586 1.00 0.00 H -HETATM 814 O HOH A 272 36.262 32.606 23.681 1.00 0.00 O -HETATM 815 H1 HOH A 272 36.864 32.173 24.287 1.00 0.00 H -HETATM 816 H2 HOH A 272 36.525 33.524 23.695 1.00 0.00 H -HETATM 817 O HOH A 273 37.707 39.043 17.556 1.00 0.00 O -HETATM 818 H1 HOH A 273 36.884 39.436 17.264 1.00 0.00 H -HETATM 819 H2 HOH A 273 37.864 39.425 18.418 1.00 0.00 H -HETATM 820 O HOH A 274 34.521 24.436 22.560 1.00 0.00 O -HETATM 821 H1 HOH A 274 34.768 24.142 23.437 1.00 0.00 H -HETATM 822 H2 HOH A 274 33.595 24.214 22.483 1.00 0.00 H -HETATM 823 O HOH A 275 20.063 26.056 41.881 1.00 0.00 O -HETATM 824 H1 HOH A 275 19.214 26.157 42.312 1.00 0.00 H -HETATM 825 H2 HOH A 275 20.161 25.114 41.757 1.00 0.00 H -HETATM 826 O HOH A 276 35.555 44.832 23.361 1.00 0.00 O -HETATM 827 H1 HOH A 276 36.257 44.557 23.951 1.00 0.00 H -HETATM 828 H2 HOH A 276 35.153 45.581 23.796 1.00 0.00 H -HETATM 829 O HOH A 277 14.997 34.758 23.151 1.00 0.00 O -HETATM 830 H1 HOH A 277 15.427 35.497 23.581 1.00 0.00 H -HETATM 831 H2 HOH A 277 14.504 34.327 23.846 1.00 0.00 H -HETATM 832 O HOH A 278 48.101 18.597 19.776 1.00 0.00 O -HETATM 833 H1 HOH A 278 48.797 18.693 19.126 1.00 0.00 H -HETATM 834 H2 HOH A 278 47.373 18.208 19.294 1.00 0.00 H -HETATM 835 O HOH A 279 17.625 0.722 19.204 1.00 0.00 O -HETATM 836 H1 HOH A 279 17.554 0.371 18.316 1.00 0.00 H -HETATM 837 H2 HOH A 279 18.511 1.074 19.255 1.00 0.00 H -HETATM 838 O HOH A 280 16.838 33.485 23.198 1.00 0.00 O -HETATM 839 H1 HOH A 280 16.770 33.038 24.042 1.00 0.00 H -HETATM 840 H2 HOH A 280 17.775 33.612 23.066 1.00 0.00 H -HETATM 841 O HOH A 281 44.653 15.947 48.499 1.00 0.00 O -HETATM 842 H1 HOH A 281 43.917 15.694 47.941 1.00 0.00 H -HETATM 843 H2 HOH A 281 44.955 16.778 48.137 1.00 0.00 H -HETATM 844 O HOH A 282 7.923 37.987 9.095 1.00 0.00 O -HETATM 845 H1 HOH A 282 8.552 38.090 9.809 1.00 0.00 H -HETATM 846 H2 HOH A 282 7.427 38.804 9.091 1.00 0.00 H -HETATM 847 O HOH A 283 8.880 26.008 25.241 1.00 0.00 O -HETATM 848 H1 HOH A 283 9.802 25.754 25.197 1.00 0.00 H -HETATM 849 H2 HOH A 283 8.467 25.325 25.766 1.00 0.00 H -HETATM 850 O HOH A 284 42.802 36.005 10.941 1.00 0.00 O -HETATM 851 H1 HOH A 284 42.859 35.282 10.316 1.00 0.00 H -HETATM 852 H2 HOH A 284 43.044 36.779 10.436 1.00 0.00 H -HETATM 853 O HOH A 285 26.675 11.161 24.738 1.00 0.00 O -HETATM 854 H1 HOH A 285 26.446 10.835 23.868 1.00 0.00 H -HETATM 855 H2 HOH A 285 26.403 12.077 24.732 1.00 0.00 H -HETATM 856 O HOH A 286 39.857 27.830 43.979 1.00 0.00 O -HETATM 857 H1 HOH A 286 39.866 28.770 44.163 1.00 0.00 H -HETATM 858 H2 HOH A 286 39.871 27.415 44.839 1.00 0.00 H -HETATM 859 O HOH A 287 23.107 4.344 0.966 1.00 0.00 O -HETATM 860 H1 HOH A 287 23.301 4.267 0.031 1.00 0.00 H -HETATM 861 H2 HOH A 287 22.250 4.765 1.000 1.00 0.00 H -HETATM 862 O HOH A 288 23.338 29.767 20.894 1.00 0.00 O -HETATM 863 H1 HOH A 288 22.870 29.664 20.065 1.00 0.00 H -HETATM 864 H2 HOH A 288 23.403 28.881 21.246 1.00 0.00 H -HETATM 865 O HOH A 289 15.541 36.576 15.661 1.00 0.00 O -HETATM 866 H1 HOH A 289 16.305 36.097 15.984 1.00 0.00 H -HETATM 867 H2 HOH A 289 14.875 35.905 15.527 1.00 0.00 H -HETATM 868 O HOH A 290 42.254 28.010 22.939 1.00 0.00 O -HETATM 869 H1 HOH A 290 42.306 28.755 23.537 1.00 0.00 H -HETATM 870 H2 HOH A 290 41.938 27.288 23.479 1.00 0.00 H -HETATM 871 O HOH A 291 5.107 32.066 36.400 1.00 0.00 O -HETATM 872 H1 HOH A 291 5.855 31.833 36.951 1.00 0.00 H -HETATM 873 H2 HOH A 291 5.426 32.779 35.849 1.00 0.00 H -HETATM 874 O HOH A 292 20.963 48.896 12.843 1.00 0.00 O -HETATM 875 H1 HOH A 292 21.717 49.111 12.294 1.00 0.00 H -HETATM 876 H2 HOH A 292 20.727 48.005 12.592 1.00 0.00 H -HETATM 877 O HOH A 293 27.815 41.307 15.592 1.00 0.00 O -HETATM 878 H1 HOH A 293 27.201 41.776 16.157 1.00 0.00 H -HETATM 879 H2 HOH A 293 27.864 40.429 15.964 1.00 0.00 H -HETATM 880 O HOH A 294 14.876 29.051 20.106 1.00 0.00 O -HETATM 881 H1 HOH A 294 15.691 28.559 20.206 1.00 0.00 H -HETATM 882 H2 HOH A 294 14.245 28.410 19.784 1.00 0.00 H -HETATM 883 O HOH A 295 24.779 16.551 40.490 1.00 0.00 O -HETATM 884 H1 HOH A 295 24.797 17.183 41.208 1.00 0.00 H -HETATM 885 H2 HOH A 295 24.315 16.999 39.785 1.00 0.00 H -HETATM 886 O HOH A 296 0.003 18.378 44.475 1.00 0.00 O -HETATM 887 H1 HOH A 296 0.187 17.473 44.729 1.00 0.00 H -HETATM 888 H2 HOH A 296 0.838 18.713 44.153 1.00 0.00 H -HETATM 889 O HOH A 297 41.377 5.565 5.476 1.00 0.00 O -HETATM 890 H1 HOH A 297 40.764 5.148 6.082 1.00 0.00 H -HETATM 891 H2 HOH A 297 42.239 5.397 5.852 1.00 0.00 H -HETATM 892 O HOH A 298 46.676 27.229 12.482 1.00 0.00 O -HETATM 893 H1 HOH A 298 47.275 27.770 11.968 1.00 0.00 H -HETATM 894 H2 HOH A 298 46.621 26.405 12.001 1.00 0.00 H -HETATM 895 O HOH A 299 22.453 6.482 20.946 1.00 0.00 O -HETATM 896 H1 HOH A 299 21.630 6.075 21.220 1.00 0.00 H -HETATM 897 H2 HOH A 299 23.112 6.111 21.530 1.00 0.00 H -HETATM 898 O HOH A 300 47.543 29.422 31.288 1.00 0.00 O -HETATM 899 H1 HOH A 300 48.152 30.139 31.465 1.00 0.00 H -HETATM 900 H2 HOH A 300 47.965 28.649 31.658 1.00 0.00 H -HETATM 901 O HOH A 301 46.131 44.163 34.654 1.00 0.00 O -HETATM 902 H1 HOH A 301 45.851 44.257 35.565 1.00 0.00 H -HETATM 903 H2 HOH A 301 46.638 44.952 34.475 1.00 0.00 H -HETATM 904 O HOH A 302 31.240 14.669 36.268 1.00 0.00 O -HETATM 905 H1 HOH A 302 30.617 15.332 36.566 1.00 0.00 H -HETATM 906 H2 HOH A 302 31.219 13.996 36.945 1.00 0.00 H -HETATM 907 O HOH A 303 17.337 43.568 44.546 1.00 0.00 O -HETATM 908 H1 HOH A 303 18.060 42.942 44.603 1.00 0.00 H -HETATM 909 H2 HOH A 303 17.046 43.682 45.449 1.00 0.00 H -HETATM 910 O HOH A 304 48.897 2.300 47.328 1.00 0.00 O -HETATM 911 H1 HOH A 304 49.533 2.465 48.024 1.00 0.00 H -HETATM 912 H2 HOH A 304 49.415 1.946 46.607 1.00 0.00 H -HETATM 913 O HOH A 305 30.520 9.930 12.039 1.00 0.00 O -HETATM 914 H1 HOH A 305 31.203 9.789 11.383 1.00 0.00 H -HETATM 915 H2 HOH A 305 29.846 9.286 11.829 1.00 0.00 H -HETATM 916 O HOH A 306 22.699 42.527 44.985 1.00 0.00 O -HETATM 917 H1 HOH A 306 22.988 42.219 45.844 1.00 0.00 H -HETATM 918 H2 HOH A 306 22.431 41.736 44.522 1.00 0.00 H -HETATM 919 O HOH A 307 48.081 32.348 35.129 1.00 0.00 O -HETATM 920 H1 HOH A 307 48.933 32.364 34.693 1.00 0.00 H -HETATM 921 H2 HOH A 307 48.016 31.470 35.500 1.00 0.00 H -HETATM 922 O HOH A 308 28.611 1.440 27.509 1.00 0.00 O -HETATM 923 H1 HOH A 308 27.986 1.903 28.066 1.00 0.00 H -HETATM 924 H2 HOH A 308 28.571 0.532 27.803 1.00 0.00 H -HETATM 925 O HOH A 309 7.546 45.010 37.108 1.00 0.00 O -HETATM 926 H1 HOH A 309 8.107 45.412 36.445 1.00 0.00 H -HETATM 927 H2 HOH A 309 7.467 44.097 36.838 1.00 0.00 H -HETATM 928 O HOH A 310 19.541 32.042 32.548 1.00 0.00 O -HETATM 929 H1 HOH A 310 19.074 31.322 32.973 1.00 0.00 H -HETATM 930 H2 HOH A 310 19.128 32.833 32.890 1.00 0.00 H -HETATM 931 O HOH A 311 39.619 31.836 24.409 1.00 0.00 O -HETATM 932 H1 HOH A 311 39.333 30.997 24.768 1.00 0.00 H -HETATM 933 H2 HOH A 311 39.120 32.490 24.895 1.00 0.00 H -HETATM 934 O HOH A 312 38.255 11.232 33.445 1.00 0.00 O -HETATM 935 H1 HOH A 312 38.356 11.831 34.185 1.00 0.00 H -HETATM 936 H2 HOH A 312 38.732 11.649 32.730 1.00 0.00 H -HETATM 937 O HOH A 313 10.471 27.401 48.183 1.00 0.00 O -HETATM 938 H1 HOH A 313 10.850 26.524 48.112 1.00 0.00 H -HETATM 939 H2 HOH A 313 9.535 27.271 48.045 1.00 0.00 H -HETATM 940 O HOH A 314 7.668 41.618 41.125 1.00 0.00 O -HETATM 941 H1 HOH A 314 7.291 41.870 41.968 1.00 0.00 H -HETATM 942 H2 HOH A 314 7.838 40.681 41.206 1.00 0.00 H -HETATM 943 O HOH A 315 42.701 25.751 36.547 1.00 0.00 O -HETATM 944 H1 HOH A 315 42.936 24.824 36.503 1.00 0.00 H -HETATM 945 H2 HOH A 315 41.826 25.760 36.932 1.00 0.00 H -HETATM 946 O HOH A 316 39.267 2.564 8.046 1.00 0.00 O -HETATM 947 H1 HOH A 316 38.819 1.811 7.659 1.00 0.00 H -HETATM 948 H2 HOH A 316 39.026 3.301 7.489 1.00 0.00 H -HETATM 949 O HOH A 317 5.389 22.208 32.072 1.00 0.00 O -HETATM 950 H1 HOH A 317 5.311 22.998 32.607 1.00 0.00 H -HETATM 951 H2 HOH A 317 5.177 21.492 32.668 1.00 0.00 H -HETATM 952 O HOH A 318 36.651 16.083 36.303 1.00 0.00 O -HETATM 953 H1 HOH A 318 36.469 15.227 36.691 1.00 0.00 H -HETATM 954 H2 HOH A 318 36.976 16.612 37.029 1.00 0.00 H -HETATM 955 O HOH A 319 7.897 33.772 1.751 1.00 0.00 O -HETATM 956 H1 HOH A 319 7.870 34.616 2.202 1.00 0.00 H -HETATM 957 H2 HOH A 319 7.074 33.347 1.982 1.00 0.00 H -HETATM 958 O HOH A 320 36.946 9.379 7.835 1.00 0.00 O -HETATM 959 H1 HOH A 320 36.169 9.606 8.345 1.00 0.00 H -HETATM 960 H2 HOH A 320 36.799 8.476 7.559 1.00 0.00 H -HETATM 961 O HOH A 321 2.986 46.459 24.133 1.00 0.00 O -HETATM 962 H1 HOH A 321 2.777 45.746 24.737 1.00 0.00 H -HETATM 963 H2 HOH A 321 3.838 46.779 24.422 1.00 0.00 H -HETATM 964 O HOH A 322 39.305 7.930 48.041 1.00 0.00 O -HETATM 965 H1 HOH A 322 38.557 8.203 47.510 1.00 0.00 H -HETATM 966 H2 HOH A 322 39.083 7.050 48.338 1.00 0.00 H -HETATM 967 O HOH A 323 42.354 7.751 4.170 1.00 0.00 O -HETATM 968 H1 HOH A 323 43.214 8.172 4.164 1.00 0.00 H -HETATM 969 H2 HOH A 323 42.354 7.190 3.397 1.00 0.00 H -HETATM 970 O HOH A 324 26.287 43.225 6.433 1.00 0.00 O -HETATM 971 H1 HOH A 324 27.095 43.415 6.910 1.00 0.00 H -HETATM 972 H2 HOH A 324 26.560 42.665 5.708 1.00 0.00 H -HETATM 973 O HOH A 325 15.328 47.074 31.602 1.00 0.00 O -HETATM 974 H1 HOH A 325 15.541 47.955 31.295 1.00 0.00 H -HETATM 975 H2 HOH A 325 15.630 46.495 30.905 1.00 0.00 H -HETATM 976 O HOH A 326 24.931 2.659 47.471 1.00 0.00 O -HETATM 977 H1 HOH A 326 24.364 3.280 47.927 1.00 0.00 H -HETATM 978 H2 HOH A 326 24.340 1.977 47.157 1.00 0.00 H -HETATM 979 O HOH A 327 10.336 15.342 3.498 1.00 0.00 O -HETATM 980 H1 HOH A 327 11.191 15.741 3.338 1.00 0.00 H -HETATM 981 H2 HOH A 327 10.245 14.681 2.814 1.00 0.00 H -HETATM 982 O HOH A 328 11.882 45.498 6.294 1.00 0.00 O -HETATM 983 H1 HOH A 328 11.310 46.266 6.298 1.00 0.00 H -HETATM 984 H2 HOH A 328 11.702 45.059 7.123 1.00 0.00 H -HETATM 985 O HOH A 329 29.713 10.436 42.632 1.00 0.00 O -HETATM 986 H1 HOH A 329 30.480 10.321 42.070 1.00 0.00 H -HETATM 987 H2 HOH A 329 29.208 11.131 42.212 1.00 0.00 H -HETATM 988 O HOH A 330 27.176 9.045 22.066 1.00 0.00 O -HETATM 989 H1 HOH A 330 27.934 8.653 22.500 1.00 0.00 H -HETATM 990 H2 HOH A 330 27.545 9.547 21.342 1.00 0.00 H -HETATM 991 O HOH A 331 25.076 28.528 16.864 1.00 0.00 O -HETATM 992 H1 HOH A 331 24.589 28.282 17.650 1.00 0.00 H -HETATM 993 H2 HOH A 331 24.445 29.006 16.328 1.00 0.00 H -HETATM 994 O HOH A 332 22.907 31.426 46.201 1.00 0.00 O -HETATM 995 H1 HOH A 332 23.691 31.366 45.655 1.00 0.00 H -HETATM 996 H2 HOH A 332 23.146 32.032 46.901 1.00 0.00 H -HETATM 997 O HOH A 333 35.961 46.003 29.228 1.00 0.00 O -HETATM 998 H1 HOH A 333 35.362 46.690 29.523 1.00 0.00 H -HETATM 999 H2 HOH A 333 36.118 45.470 30.004 1.00 0.00 H -HETATM 1000 O HOH A 334 38.379 7.679 4.789 1.00 0.00 O -HETATM 1001 H1 HOH A 334 38.771 6.809 4.870 1.00 0.00 H -HETATM 1002 H2 HOH A 334 39.124 8.277 4.759 1.00 0.00 H -HETATM 1003 O HOH A 335 8.890 35.182 23.922 1.00 0.00 O -HETATM 1004 H1 HOH A 335 8.913 35.691 23.112 1.00 0.00 H -HETATM 1005 H2 HOH A 335 8.900 34.271 23.635 1.00 0.00 H -HETATM 1006 O HOH A 336 11.795 5.979 45.336 1.00 0.00 O -HETATM 1007 H1 HOH A 336 10.852 5.817 45.338 1.00 0.00 H -HETATM 1008 H2 HOH A 336 12.189 5.114 45.237 1.00 0.00 H -HETATM 1009 O HOH A 337 35.623 28.253 10.213 1.00 0.00 O -HETATM 1010 H1 HOH A 337 36.228 27.527 10.053 1.00 0.00 H -HETATM 1011 H2 HOH A 337 35.913 28.630 11.041 1.00 0.00 H -HETATM 1012 O HOH A 338 41.832 19.551 14.998 1.00 0.00 O -HETATM 1013 H1 HOH A 338 41.067 19.135 15.395 1.00 0.00 H -HETATM 1014 H2 HOH A 338 42.130 18.928 14.337 1.00 0.00 H -HETATM 1015 O HOH A 339 45.521 18.542 42.449 1.00 0.00 O -HETATM 1016 H1 HOH A 339 45.232 19.116 41.739 1.00 0.00 H -HETATM 1017 H2 HOH A 339 46.454 18.726 42.543 1.00 0.00 H -HETATM 1018 O HOH A 340 22.741 27.510 49.197 1.00 0.00 O -HETATM 1019 H1 HOH A 340 22.427 27.643 48.303 1.00 0.00 H -HETATM 1020 H2 HOH A 340 23.658 27.779 49.174 1.00 0.00 H -HETATM 1021 O HOH A 341 20.249 43.463 45.461 1.00 0.00 O -HETATM 1022 H1 HOH A 341 20.704 44.025 44.833 1.00 0.00 H -HETATM 1023 H2 HOH A 341 20.368 42.577 45.122 1.00 0.00 H -HETATM 1024 O HOH A 342 21.419 10.306 21.366 1.00 0.00 O -HETATM 1025 H1 HOH A 342 20.739 10.729 20.840 1.00 0.00 H -HETATM 1026 H2 HOH A 342 22.137 10.154 20.755 1.00 0.00 H -HETATM 1027 O HOH A 343 2.402 15.944 30.409 1.00 0.00 O -HETATM 1028 H1 HOH A 343 1.648 16.316 30.866 1.00 0.00 H -HETATM 1029 H2 HOH A 343 2.825 16.692 29.991 1.00 0.00 H -HETATM 1030 O HOH A 344 37.478 36.340 44.707 1.00 0.00 O -HETATM 1031 H1 HOH A 344 38.011 36.060 43.962 1.00 0.00 H -HETATM 1032 H2 HOH A 344 37.832 35.858 45.452 1.00 0.00 H -HETATM 1033 O HOH A 345 35.994 31.792 34.554 1.00 0.00 O -HETATM 1034 H1 HOH A 345 35.800 31.226 33.807 1.00 0.00 H -HETATM 1035 H2 HOH A 345 35.460 31.443 35.266 1.00 0.00 H -HETATM 1036 O HOH A 346 42.950 29.794 20.490 1.00 0.00 O -HETATM 1037 H1 HOH A 346 42.024 29.557 20.444 1.00 0.00 H -HETATM 1038 H2 HOH A 346 43.036 30.277 21.310 1.00 0.00 H -HETATM 1039 O HOH A 347 44.292 36.026 25.722 1.00 0.00 O -HETATM 1040 H1 HOH A 347 44.261 35.997 26.678 1.00 0.00 H -HETATM 1041 H2 HOH A 347 43.482 35.603 25.441 1.00 0.00 H -HETATM 1042 O HOH A 348 12.208 10.992 7.252 1.00 0.00 O -HETATM 1043 H1 HOH A 348 11.422 11.003 6.706 1.00 0.00 H -HETATM 1044 H2 HOH A 348 12.728 11.731 6.942 1.00 0.00 H -HETATM 1045 O HOH A 349 3.273 38.819 4.165 1.00 0.00 O -HETATM 1046 H1 HOH A 349 4.078 38.415 4.490 1.00 0.00 H -HETATM 1047 H2 HOH A 349 2.904 38.175 3.564 1.00 0.00 H -HETATM 1048 O HOH A 350 15.404 31.284 4.728 1.00 0.00 O -HETATM 1049 H1 HOH A 350 15.117 30.370 4.726 1.00 0.00 H -HETATM 1050 H2 HOH A 350 15.729 31.437 3.843 1.00 0.00 H -HETATM 1051 O HOH A 351 46.521 46.144 40.751 1.00 0.00 O -HETATM 1052 H1 HOH A 351 47.311 46.524 41.136 1.00 0.00 H -HETATM 1053 H2 HOH A 351 45.801 46.629 41.149 1.00 0.00 H -HETATM 1054 O HOH A 352 30.604 13.371 39.391 1.00 0.00 O -HETATM 1055 H1 HOH A 352 30.389 13.566 40.303 1.00 0.00 H -HETATM 1056 H2 HOH A 352 30.439 12.434 39.298 1.00 0.00 H -HETATM 1057 O HOH A 353 31.239 28.586 45.468 1.00 0.00 O -HETATM 1058 H1 HOH A 353 30.348 28.410 45.769 1.00 0.00 H -HETATM 1059 H2 HOH A 353 31.413 29.485 45.741 1.00 0.00 H -HETATM 1060 O HOH A 354 42.029 44.888 14.794 1.00 0.00 O -HETATM 1061 H1 HOH A 354 42.047 45.419 15.590 1.00 0.00 H -HETATM 1062 H2 HOH A 354 41.525 44.113 15.031 1.00 0.00 H -HETATM 1063 O HOH A 355 27.127 40.644 45.232 1.00 0.00 O -HETATM 1064 H1 HOH A 355 26.422 40.188 45.693 1.00 0.00 H -HETATM 1065 H2 HOH A 355 26.961 40.471 44.307 1.00 0.00 H -HETATM 1066 O HOH A 356 19.759 20.208 44.779 1.00 0.00 O -HETATM 1067 H1 HOH A 356 19.731 20.923 44.143 1.00 0.00 H -HETATM 1068 H2 HOH A 356 20.403 19.597 44.428 1.00 0.00 H -HETATM 1069 O HOH A 357 14.098 7.092 18.711 1.00 0.00 O -HETATM 1070 H1 HOH A 357 13.617 7.837 18.350 1.00 0.00 H -HETATM 1071 H2 HOH A 357 14.857 6.995 18.139 1.00 0.00 H -HETATM 1072 O HOH A 358 1.016 22.030 0.789 1.00 0.00 O -HETATM 1073 H1 HOH A 358 0.338 21.772 1.413 1.00 0.00 H -HETATM 1074 H2 HOH A 358 1.832 21.719 1.177 1.00 0.00 H -HETATM 1075 O HOH A 359 16.962 16.946 41.876 1.00 0.00 O -HETATM 1076 H1 HOH A 359 16.812 17.346 42.732 1.00 0.00 H -HETATM 1077 H2 HOH A 359 16.349 17.389 41.292 1.00 0.00 H -HETATM 1078 O HOH A 360 34.392 3.346 15.906 1.00 0.00 O -HETATM 1079 H1 HOH A 360 34.613 2.923 15.076 1.00 0.00 H -HETATM 1080 H2 HOH A 360 33.455 3.522 15.846 1.00 0.00 H -HETATM 1081 O HOH A 361 29.713 22.219 28.174 1.00 0.00 O -HETATM 1082 H1 HOH A 361 29.819 22.368 29.113 1.00 0.00 H -HETATM 1083 H2 HOH A 361 30.591 22.005 27.863 1.00 0.00 H -HETATM 1084 O HOH A 362 42.481 26.216 41.839 1.00 0.00 O -HETATM 1085 H1 HOH A 362 42.528 25.539 41.165 1.00 0.00 H -HETATM 1086 H2 HOH A 362 43.240 26.772 41.676 1.00 0.00 H -HETATM 1087 O HOH A 363 16.391 1.161 7.720 1.00 0.00 O -HETATM 1088 H1 HOH A 363 15.724 1.314 8.389 1.00 0.00 H -HETATM 1089 H2 HOH A 363 16.939 0.465 8.079 1.00 0.00 H -HETATM 1090 O HOH A 364 35.272 18.709 41.500 1.00 0.00 O -HETATM 1091 H1 HOH A 364 35.281 18.210 40.684 1.00 0.00 H -HETATM 1092 H2 HOH A 364 34.377 19.036 41.574 1.00 0.00 H -HETATM 1093 O HOH A 365 11.281 40.011 4.937 1.00 0.00 O -HETATM 1094 H1 HOH A 365 10.423 39.736 4.614 1.00 0.00 H -HETATM 1095 H2 HOH A 365 11.628 40.577 4.250 1.00 0.00 H -HETATM 1096 O HOH A 366 15.862 7.036 27.479 1.00 0.00 O -HETATM 1097 H1 HOH A 366 14.918 6.887 27.544 1.00 0.00 H -HETATM 1098 H2 HOH A 366 16.162 7.085 28.385 1.00 0.00 H -HETATM 1099 O HOH A 367 21.156 20.898 41.708 1.00 0.00 O -HETATM 1100 H1 HOH A 367 21.508 20.296 41.052 1.00 0.00 H -HETATM 1101 H2 HOH A 367 20.400 20.443 42.072 1.00 0.00 H -HETATM 1102 O HOH A 368 6.694 26.775 28.485 1.00 0.00 O -HETATM 1103 H1 HOH A 368 6.082 27.073 29.158 1.00 0.00 H -HETATM 1104 H2 HOH A 368 7.001 25.926 28.796 1.00 0.00 H -HETATM 1105 O HOH A 369 8.511 12.050 33.311 1.00 0.00 O -HETATM 1106 H1 HOH A 369 8.534 12.478 32.455 1.00 0.00 H -HETATM 1107 H2 HOH A 369 9.255 11.450 33.301 1.00 0.00 H -HETATM 1108 O HOH A 370 44.466 31.420 36.550 1.00 0.00 O -HETATM 1109 H1 HOH A 370 43.889 30.907 37.116 1.00 0.00 H -HETATM 1110 H2 HOH A 370 45.324 31.366 36.966 1.00 0.00 H -HETATM 1111 O HOH A 371 32.242 43.774 17.655 1.00 0.00 O -HETATM 1112 H1 HOH A 371 32.602 44.493 17.135 1.00 0.00 H -HETATM 1113 H2 HOH A 371 31.994 44.176 18.485 1.00 0.00 H -HETATM 1114 O HOH A 372 9.697 9.895 40.272 1.00 0.00 O -HETATM 1115 H1 HOH A 372 10.205 10.406 40.902 1.00 0.00 H -HETATM 1116 H2 HOH A 372 9.225 9.257 40.804 1.00 0.00 H -HETATM 1117 O HOH A 373 3.047 40.160 6.152 1.00 0.00 O -HETATM 1118 H1 HOH A 373 2.366 39.717 6.658 1.00 0.00 H -HETATM 1119 H2 HOH A 373 3.864 39.924 6.588 1.00 0.00 H -HETATM 1120 O HOH A 374 21.380 20.488 37.974 1.00 0.00 O -HETATM 1121 H1 HOH A 374 22.267 20.803 37.798 1.00 0.00 H -HETATM 1122 H2 HOH A 374 21.468 19.944 38.754 1.00 0.00 H -HETATM 1123 O HOH A 375 5.568 19.556 6.381 1.00 0.00 O -HETATM 1124 H1 HOH A 375 5.392 19.131 5.541 1.00 0.00 H -HETATM 1125 H2 HOH A 375 4.864 19.259 6.954 1.00 0.00 H -HETATM 1126 O HOH A 376 41.623 1.526 22.627 1.00 0.00 O -HETATM 1127 H1 HOH A 376 42.304 1.797 23.243 1.00 0.00 H -HETATM 1128 H2 HOH A 376 40.817 1.897 22.979 1.00 0.00 H -HETATM 1129 O HOH A 377 47.604 10.840 41.987 1.00 0.00 O -HETATM 1130 H1 HOH A 377 47.962 10.232 41.340 1.00 0.00 H -HETATM 1131 H2 HOH A 377 46.656 10.764 41.891 1.00 0.00 H -HETATM 1132 O HOH A 378 15.395 23.610 10.410 1.00 0.00 O -HETATM 1133 H1 HOH A 378 15.488 24.261 9.714 1.00 0.00 H -HETATM 1134 H2 HOH A 378 14.538 23.215 10.259 1.00 0.00 H -HETATM 1135 O HOH A 379 26.709 10.386 48.674 1.00 0.00 O -HETATM 1136 H1 HOH A 379 25.822 10.643 48.422 1.00 0.00 H -HETATM 1137 H2 HOH A 379 26.614 10.021 49.552 1.00 0.00 H -HETATM 1138 O HOH A 380 41.528 31.120 38.785 1.00 0.00 O -HETATM 1139 H1 HOH A 380 41.358 30.545 38.040 1.00 0.00 H -HETATM 1140 H2 HOH A 380 42.322 30.770 39.185 1.00 0.00 H -HETATM 1141 O HOH A 381 34.781 14.154 47.936 1.00 0.00 O -HETATM 1142 H1 HOH A 381 35.675 14.493 47.895 1.00 0.00 H -HETATM 1143 H2 HOH A 381 34.397 14.578 48.701 1.00 0.00 H -HETATM 1144 O HOH A 382 20.049 7.606 37.012 1.00 0.00 O -HETATM 1145 H1 HOH A 382 20.324 6.821 37.486 1.00 0.00 H -HETATM 1146 H2 HOH A 382 20.836 7.907 36.563 1.00 0.00 H -HETATM 1147 O HOH A 383 39.898 5.803 22.446 1.00 0.00 O -HETATM 1148 H1 HOH A 383 39.939 5.138 21.759 1.00 0.00 H -HETATM 1149 H2 HOH A 383 40.032 6.632 21.989 1.00 0.00 H -HETATM 1150 O HOH A 384 14.548 1.529 22.861 1.00 0.00 O -HETATM 1151 H1 HOH A 384 14.651 1.399 21.919 1.00 0.00 H -HETATM 1152 H2 HOH A 384 14.437 0.649 23.216 1.00 0.00 H -HETATM 1153 O HOH A 385 32.834 27.195 6.141 1.00 0.00 O -HETATM 1154 H1 HOH A 385 32.026 27.244 6.652 1.00 0.00 H -HETATM 1155 H2 HOH A 385 32.542 27.100 5.236 1.00 0.00 H -HETATM 1156 O HOH A 386 32.644 19.748 36.820 1.00 0.00 O -HETATM 1157 H1 HOH A 386 33.165 19.436 37.560 1.00 0.00 H -HETATM 1158 H2 HOH A 386 31.828 20.056 37.211 1.00 0.00 H -HETATM 1159 O HOH A 387 45.633 27.292 35.369 1.00 0.00 O -HETATM 1160 H1 HOH A 387 46.415 27.271 35.921 1.00 0.00 H -HETATM 1161 H2 HOH A 387 45.023 27.861 35.835 1.00 0.00 H -HETATM 1162 O HOH A 388 21.952 11.312 49.083 1.00 0.00 O -HETATM 1163 H1 HOH A 388 22.699 10.772 49.344 1.00 0.00 H -HETATM 1164 H2 HOH A 388 21.547 11.577 49.906 1.00 0.00 H -HETATM 1165 O HOH A 389 7.951 8.438 6.246 1.00 0.00 O -HETATM 1166 H1 HOH A 389 8.426 9.064 6.793 1.00 0.00 H -HETATM 1167 H2 HOH A 389 7.028 8.631 6.404 1.00 0.00 H -HETATM 1168 O HOH A 390 0.708 49.805 8.993 1.00 0.00 O -HETATM 1169 H1 HOH A 390 0.167 49.941 9.771 1.00 0.00 H -HETATM 1170 H2 HOH A 390 1.355 49.154 9.259 1.00 0.00 H -HETATM 1171 O HOH A 391 43.692 17.357 6.955 1.00 0.00 O -HETATM 1172 H1 HOH A 391 43.360 16.785 7.647 1.00 0.00 H -HETATM 1173 H2 HOH A 391 43.359 18.225 7.178 1.00 0.00 H -HETATM 1174 O HOH A 392 5.320 2.407 42.237 1.00 0.00 O -HETATM 1175 H1 HOH A 392 4.861 2.599 43.055 1.00 0.00 H -HETATM 1176 H2 HOH A 392 6.247 2.446 42.465 1.00 0.00 H -HETATM 1177 O HOH A 393 34.082 11.187 12.480 1.00 0.00 O -HETATM 1178 H1 HOH A 393 33.747 11.783 13.150 1.00 0.00 H -HETATM 1179 H2 HOH A 393 33.892 10.313 12.817 1.00 0.00 H -HETATM 1180 O HOH A 394 37.721 0.797 36.590 1.00 0.00 O -HETATM 1181 H1 HOH A 394 38.463 0.689 35.994 1.00 0.00 H -HETATM 1182 H2 HOH A 394 37.163 0.040 36.421 1.00 0.00 H -HETATM 1183 O HOH A 395 4.154 43.336 3.063 1.00 0.00 O -HETATM 1184 H1 HOH A 395 4.059 42.673 2.379 1.00 0.00 H -HETATM 1185 H2 HOH A 395 3.577 44.047 2.792 1.00 0.00 H -HETATM 1186 O HOH A 396 28.037 32.725 44.787 1.00 0.00 O -HETATM 1187 H1 HOH A 396 27.667 32.485 45.637 1.00 0.00 H -HETATM 1188 H2 HOH A 396 27.441 33.388 44.443 1.00 0.00 H -HETATM 1189 O HOH A 397 4.134 33.571 41.198 1.00 0.00 O -HETATM 1190 H1 HOH A 397 3.951 33.884 42.084 1.00 0.00 H -HETATM 1191 H2 HOH A 397 3.273 33.432 40.808 1.00 0.00 H -HETATM 1192 O HOH A 398 4.473 11.037 3.766 1.00 0.00 O -HETATM 1193 H1 HOH A 398 4.581 11.108 4.715 1.00 0.00 H -HETATM 1194 H2 HOH A 398 4.800 10.165 3.551 1.00 0.00 H -HETATM 1195 O HOH A 399 26.641 9.590 14.746 1.00 0.00 O -HETATM 1196 H1 HOH A 399 26.826 10.246 15.418 1.00 0.00 H -HETATM 1197 H2 HOH A 399 25.811 9.198 15.013 1.00 0.00 H -HETATM 1198 O HOH A 400 29.377 1.097 13.778 1.00 0.00 O -HETATM 1199 H1 HOH A 400 30.291 1.223 13.522 1.00 0.00 H -HETATM 1200 H2 HOH A 400 29.395 1.068 14.733 1.00 0.00 H -HETATM 1201 O HOH A 401 0.865 28.865 21.101 1.00 0.00 O -HETATM 1202 H1 HOH A 401 1.157 28.618 20.223 1.00 0.00 H -HETATM 1203 H2 HOH A 401 0.008 28.452 21.196 1.00 0.00 H -HETATM 1204 O HOH A 402 49.681 10.041 0.155 1.00 0.00 O -HETATM 1205 H1 HOH A 402 49.978 10.893 0.476 1.00 0.00 H -HETATM 1206 H2 HOH A 402 49.988 9.417 0.810 1.00 0.00 H -HETATM 1207 O HOH A 403 7.167 18.402 7.399 1.00 0.00 O -HETATM 1208 H1 HOH A 403 7.746 17.874 6.848 1.00 0.00 H -HETATM 1209 H2 HOH A 403 6.713 17.767 7.950 1.00 0.00 H -HETATM 1210 O HOH A 404 38.182 14.723 35.098 1.00 0.00 O -HETATM 1211 H1 HOH A 404 37.645 15.221 34.481 1.00 0.00 H -HETATM 1212 H2 HOH A 404 39.073 14.803 34.763 1.00 0.00 H -HETATM 1213 O HOH A 405 6.049 23.764 30.633 1.00 0.00 O -HETATM 1214 H1 HOH A 405 6.459 23.545 29.796 1.00 0.00 H -HETATM 1215 H2 HOH A 405 5.389 24.419 30.414 1.00 0.00 H -HETATM 1216 O HOH A 406 49.439 35.728 26.656 1.00 0.00 O -HETATM 1217 H1 HOH A 406 48.623 35.967 27.096 1.00 0.00 H -HETATM 1218 H2 HOH A 406 49.557 34.800 26.853 1.00 0.00 H -HETATM 1219 O HOH A 407 30.139 19.937 22.581 1.00 0.00 O -HETATM 1220 H1 HOH A 407 31.009 19.967 22.980 1.00 0.00 H -HETATM 1221 H2 HOH A 407 29.878 20.853 22.501 1.00 0.00 H -HETATM 1222 O HOH A 408 34.622 1.037 45.961 1.00 0.00 O -HETATM 1223 H1 HOH A 408 34.118 1.451 45.260 1.00 0.00 H -HETATM 1224 H2 HOH A 408 35.452 1.510 45.973 1.00 0.00 H -HETATM 1225 O HOH A 409 22.426 2.852 26.734 1.00 0.00 O -HETATM 1226 H1 HOH A 409 21.907 3.011 25.945 1.00 0.00 H -HETATM 1227 H2 HOH A 409 23.321 3.069 26.481 1.00 0.00 H -HETATM 1228 O HOH A 410 48.907 1.615 6.596 1.00 0.00 O -HETATM 1229 H1 HOH A 410 47.988 1.858 6.481 1.00 0.00 H -HETATM 1230 H2 HOH A 410 49.144 1.174 5.782 1.00 0.00 H -HETATM 1231 O HOH A 411 28.491 6.421 21.953 1.00 0.00 O -HETATM 1232 H1 HOH A 411 29.126 6.954 21.475 1.00 0.00 H -HETATM 1233 H2 HOH A 411 28.969 6.103 22.717 1.00 0.00 H -HETATM 1234 O HOH A 412 37.650 29.237 24.398 1.00 0.00 O -HETATM 1235 H1 HOH A 412 37.392 29.751 23.633 1.00 0.00 H -HETATM 1236 H2 HOH A 412 36.966 29.404 25.043 1.00 0.00 H -HETATM 1237 O HOH A 413 21.676 24.183 9.455 1.00 0.00 O -HETATM 1238 H1 HOH A 413 21.985 25.042 9.165 1.00 0.00 H -HETATM 1239 H2 HOH A 413 21.901 23.591 8.739 1.00 0.00 H -HETATM 1240 O HOH A 414 9.909 41.396 14.845 1.00 0.00 O -HETATM 1241 H1 HOH A 414 9.393 41.283 14.046 1.00 0.00 H -HETATM 1242 H2 HOH A 414 9.945 42.341 14.977 1.00 0.00 H -HETATM 1243 O HOH A 415 25.375 33.094 45.314 1.00 0.00 O -HETATM 1244 H1 HOH A 415 24.943 33.004 44.465 1.00 0.00 H -HETATM 1245 H2 HOH A 415 25.427 34.036 45.461 1.00 0.00 H -HETATM 1246 O HOH A 416 36.467 12.408 47.503 1.00 0.00 O -HETATM 1247 H1 HOH A 416 36.119 11.605 47.890 1.00 0.00 H -HETATM 1248 H2 HOH A 416 36.328 12.303 46.563 1.00 0.00 H -HETATM 1249 O HOH A 417 2.777 20.956 34.398 1.00 0.00 O -HETATM 1250 H1 HOH A 417 3.309 21.630 33.976 1.00 0.00 H -HETATM 1251 H2 HOH A 417 2.347 21.405 35.123 1.00 0.00 H -HETATM 1252 O HOH A 418 18.044 11.418 8.355 1.00 0.00 O -HETATM 1253 H1 HOH A 418 17.738 11.419 7.447 1.00 0.00 H -HETATM 1254 H2 HOH A 418 18.895 10.985 8.322 1.00 0.00 H -HETATM 1255 O HOH A 419 23.820 7.700 12.839 1.00 0.00 O -HETATM 1256 H1 HOH A 419 22.939 7.416 13.083 1.00 0.00 H -HETATM 1257 H2 HOH A 419 24.195 8.048 13.646 1.00 0.00 H -HETATM 1258 O HOH A 420 32.094 44.104 46.364 1.00 0.00 O -HETATM 1259 H1 HOH A 420 32.304 44.599 47.156 1.00 0.00 H -HETATM 1260 H2 HOH A 420 31.207 43.781 46.508 1.00 0.00 H -HETATM 1261 O HOH A 421 37.792 7.072 0.865 1.00 0.00 O -HETATM 1262 H1 HOH A 421 38.616 7.200 0.394 1.00 0.00 H -HETATM 1263 H2 HOH A 421 37.442 6.252 0.521 1.00 0.00 H -HETATM 1264 O HOH A 422 26.776 38.527 38.523 1.00 0.00 O -HETATM 1265 H1 HOH A 422 26.216 39.082 37.979 1.00 0.00 H -HETATM 1266 H2 HOH A 422 27.648 38.620 38.145 1.00 0.00 H -HETATM 1267 O HOH A 423 7.105 1.238 38.971 1.00 0.00 O -HETATM 1268 H1 HOH A 423 6.443 1.893 38.752 1.00 0.00 H -HETATM 1269 H2 HOH A 423 6.873 0.474 38.446 1.00 0.00 H -HETATM 1270 O HOH A 424 42.793 17.860 40.315 1.00 0.00 O -HETATM 1271 H1 HOH A 424 43.312 18.382 40.927 1.00 0.00 H -HETATM 1272 H2 HOH A 424 41.909 17.872 40.678 1.00 0.00 H -HETATM 1273 O HOH A 425 37.140 7.710 40.839 1.00 0.00 O -HETATM 1274 H1 HOH A 425 37.799 8.345 40.559 1.00 0.00 H -HETATM 1275 H2 HOH A 425 37.347 7.536 41.756 1.00 0.00 H -HETATM 1276 O HOH A 426 1.389 11.119 46.678 1.00 0.00 O -HETATM 1277 H1 HOH A 426 2.216 11.528 46.421 1.00 0.00 H -HETATM 1278 H2 HOH A 426 1.154 10.565 45.936 1.00 0.00 H -HETATM 1279 O HOH A 427 2.955 26.475 11.324 1.00 0.00 O -HETATM 1280 H1 HOH A 427 3.275 26.080 10.512 1.00 0.00 H -HETATM 1281 H2 HOH A 427 3.586 26.205 11.989 1.00 0.00 H -HETATM 1282 O HOH A 428 46.081 42.777 6.507 1.00 0.00 O -HETATM 1283 H1 HOH A 428 45.489 42.708 5.758 1.00 0.00 H -HETATM 1284 H2 HOH A 428 45.562 43.202 7.187 1.00 0.00 H -HETATM 1285 O HOH A 429 25.597 21.744 2.830 1.00 0.00 O -HETATM 1286 H1 HOH A 429 25.313 21.463 3.700 1.00 0.00 H -HETATM 1287 H2 HOH A 429 26.466 22.117 2.968 1.00 0.00 H -HETATM 1288 O HOH A 430 23.734 13.642 37.415 1.00 0.00 O -HETATM 1289 H1 HOH A 430 23.873 13.599 38.361 1.00 0.00 H -HETATM 1290 H2 HOH A 430 24.604 13.788 37.049 1.00 0.00 H -HETATM 1291 O HOH A 431 9.066 32.045 4.261 1.00 0.00 O -HETATM 1292 H1 HOH A 431 8.734 32.765 4.797 1.00 0.00 H -HETATM 1293 H2 HOH A 431 8.535 32.069 3.467 1.00 0.00 H -HETATM 1294 O HOH A 432 37.143 5.609 23.264 1.00 0.00 O -HETATM 1295 H1 HOH A 432 37.213 5.201 22.401 1.00 0.00 H -HETATM 1296 H2 HOH A 432 37.067 4.876 23.872 1.00 0.00 H -HETATM 1297 O HOH A 433 33.589 34.991 21.106 1.00 0.00 O -HETATM 1298 H1 HOH A 433 33.084 34.827 21.902 1.00 0.00 H -HETATM 1299 H2 HOH A 433 34.253 34.304 21.095 1.00 0.00 H -HETATM 1300 O HOH A 434 6.524 48.156 13.237 1.00 0.00 O -HETATM 1301 H1 HOH A 434 6.347 48.989 12.800 1.00 0.00 H -HETATM 1302 H2 HOH A 434 7.284 48.329 13.790 1.00 0.00 H -HETATM 1303 O HOH A 435 48.983 34.572 42.208 1.00 0.00 O -HETATM 1304 H1 HOH A 435 48.106 34.455 41.841 1.00 0.00 H -HETATM 1305 H2 HOH A 435 48.939 34.166 43.072 1.00 0.00 H -HETATM 1306 O HOH A 436 39.666 25.951 42.669 1.00 0.00 O -HETATM 1307 H1 HOH A 436 38.840 26.401 42.491 1.00 0.00 H -HETATM 1308 H2 HOH A 436 40.208 26.128 41.902 1.00 0.00 H -HETATM 1309 O HOH A 437 6.177 34.201 48.799 1.00 0.00 O -HETATM 1310 H1 HOH A 437 5.582 34.593 48.160 1.00 0.00 H -HETATM 1311 H2 HOH A 437 7.016 34.630 48.643 1.00 0.00 H -HETATM 1312 O HOH A 438 30.861 26.831 19.978 1.00 0.00 O -HETATM 1313 H1 HOH A 438 31.187 26.154 19.385 1.00 0.00 H -HETATM 1314 H2 HOH A 438 29.912 26.813 19.867 1.00 0.00 H -HETATM 1315 O HOH A 439 43.541 22.772 33.716 1.00 0.00 O -HETATM 1316 H1 HOH A 439 42.778 23.341 33.822 1.00 0.00 H -HETATM 1317 H2 HOH A 439 43.334 21.992 34.227 1.00 0.00 H -HETATM 1318 O HOH A 440 33.318 15.176 42.636 1.00 0.00 O -HETATM 1319 H1 HOH A 440 34.072 14.595 42.537 1.00 0.00 H -HETATM 1320 H2 HOH A 440 32.869 15.135 41.794 1.00 0.00 H -HETATM 1321 O HOH A 441 10.458 48.320 2.173 1.00 0.00 O -HETATM 1322 H1 HOH A 441 9.650 47.808 2.144 1.00 0.00 H -HETATM 1323 H2 HOH A 441 10.252 49.065 2.735 1.00 0.00 H -HETATM 1324 O HOH A 442 10.861 38.472 14.912 1.00 0.00 O -HETATM 1325 H1 HOH A 442 11.506 38.336 14.218 1.00 0.00 H -HETATM 1326 H2 HOH A 442 10.111 37.939 14.654 1.00 0.00 H -HETATM 1327 O HOH A 443 5.232 31.138 48.330 1.00 0.00 O -HETATM 1328 H1 HOH A 443 5.559 31.028 47.437 1.00 0.00 H -HETATM 1329 H2 HOH A 443 5.846 30.649 48.875 1.00 0.00 H -HETATM 1330 O HOH A 444 19.833 42.686 38.232 1.00 0.00 O -HETATM 1331 H1 HOH A 444 19.703 43.430 38.820 1.00 0.00 H -HETATM 1332 H2 HOH A 444 19.334 41.974 38.630 1.00 0.00 H -HETATM 1333 O HOH A 445 15.179 41.690 46.677 1.00 0.00 O -HETATM 1334 H1 HOH A 445 15.342 42.307 45.963 1.00 0.00 H -HETATM 1335 H2 HOH A 445 14.576 41.047 46.308 1.00 0.00 H -HETATM 1336 O HOH A 446 40.714 25.294 30.915 1.00 0.00 O -HETATM 1337 H1 HOH A 446 41.370 24.855 30.373 1.00 0.00 H -HETATM 1338 H2 HOH A 446 40.902 26.226 30.815 1.00 0.00 H -HETATM 1339 O HOH A 447 18.569 25.722 26.988 1.00 0.00 O -HETATM 1340 H1 HOH A 447 19.158 24.969 27.034 1.00 0.00 H -HETATM 1341 H2 HOH A 447 18.452 25.881 26.053 1.00 0.00 H -HETATM 1342 O HOH A 448 43.175 14.613 16.264 1.00 0.00 O -HETATM 1343 H1 HOH A 448 43.431 15.394 16.755 1.00 0.00 H -HETATM 1344 H2 HOH A 448 43.630 14.692 15.428 1.00 0.00 H -HETATM 1345 O HOH A 449 45.570 14.573 11.790 1.00 0.00 O -HETATM 1346 H1 HOH A 449 44.998 15.257 11.444 1.00 0.00 H -HETATM 1347 H2 HOH A 449 45.121 13.755 11.585 1.00 0.00 H -HETATM 1348 O HOH A 450 24.943 3.463 28.892 1.00 0.00 O -HETATM 1349 H1 HOH A 450 24.906 2.557 29.198 1.00 0.00 H -HETATM 1350 H2 HOH A 450 25.442 3.925 29.563 1.00 0.00 H -HETATM 1351 O HOH A 451 45.393 24.068 44.295 1.00 0.00 O -HETATM 1352 H1 HOH A 451 45.123 23.319 43.762 1.00 0.00 H -HETATM 1353 H2 HOH A 451 45.572 24.762 43.664 1.00 0.00 H -HETATM 1354 O HOH A 452 42.067 47.174 12.223 1.00 0.00 O -HETATM 1355 H1 HOH A 452 42.611 46.535 11.761 1.00 0.00 H -HETATM 1356 H2 HOH A 452 42.620 47.949 12.302 1.00 0.00 H -HETATM 1357 O HOH A 453 28.110 13.583 21.096 1.00 0.00 O -HETATM 1358 H1 HOH A 453 28.029 12.979 20.358 1.00 0.00 H -HETATM 1359 H2 HOH A 453 28.856 13.256 21.595 1.00 0.00 H -HETATM 1360 O HOH A 454 3.600 15.127 47.181 1.00 0.00 O -HETATM 1361 H1 HOH A 454 3.440 14.648 47.995 1.00 0.00 H -HETATM 1362 H2 HOH A 454 4.416 15.600 47.335 1.00 0.00 H -HETATM 1363 O HOH A 455 7.303 47.726 16.231 1.00 0.00 O -HETATM 1364 H1 HOH A 455 6.400 48.013 16.098 1.00 0.00 H -HETATM 1365 H2 HOH A 455 7.739 48.475 16.633 1.00 0.00 H -HETATM 1366 O HOH A 456 20.535 48.278 45.797 1.00 0.00 O -HETATM 1367 H1 HOH A 456 20.203 49.176 45.821 1.00 0.00 H -HETATM 1368 H2 HOH A 456 20.490 48.028 44.876 1.00 0.00 H -HETATM 1369 O HOH A 457 11.327 46.165 10.474 1.00 0.00 O -HETATM 1370 H1 HOH A 457 11.611 46.023 11.377 1.00 0.00 H -HETATM 1371 H2 HOH A 457 11.991 46.741 10.100 1.00 0.00 H -HETATM 1372 O HOH A 458 8.074 40.274 19.515 1.00 0.00 O -HETATM 1373 H1 HOH A 458 7.608 39.440 19.447 1.00 0.00 H -HETATM 1374 H2 HOH A 458 8.116 40.452 20.453 1.00 0.00 H -HETATM 1375 O HOH A 459 20.592 26.488 30.111 1.00 0.00 O -HETATM 1376 H1 HOH A 459 20.195 27.329 30.338 1.00 0.00 H -HETATM 1377 H2 HOH A 459 19.955 26.066 29.538 1.00 0.00 H -HETATM 1378 O HOH A 460 7.357 10.997 34.868 1.00 0.00 O -HETATM 1379 H1 HOH A 460 6.524 11.319 35.211 1.00 0.00 H -HETATM 1380 H2 HOH A 460 7.480 10.149 35.290 1.00 0.00 H -HETATM 1381 O HOH A 461 24.196 37.331 2.275 1.00 0.00 O -HETATM 1382 H1 HOH A 461 24.287 36.415 2.540 1.00 0.00 H -HETATM 1383 H2 HOH A 461 24.734 37.409 1.489 1.00 0.00 H -HETATM 1384 O HOH A 462 12.198 32.956 21.617 1.00 0.00 O -HETATM 1385 H1 HOH A 462 12.545 32.077 21.468 1.00 0.00 H -HETATM 1386 H2 HOH A 462 11.956 33.271 20.748 1.00 0.00 H -HETATM 1387 O HOH A 463 6.819 11.167 39.327 1.00 0.00 O -HETATM 1388 H1 HOH A 463 6.195 11.892 39.292 1.00 0.00 H -HETATM 1389 H2 HOH A 463 6.402 10.515 39.887 1.00 0.00 H -HETATM 1390 O HOH A 464 1.800 36.337 2.966 1.00 0.00 O -HETATM 1391 H1 HOH A 464 0.867 36.143 2.869 1.00 0.00 H -HETATM 1392 H2 HOH A 464 2.191 36.060 2.139 1.00 0.00 H -HETATM 1393 O HOH A 465 40.353 2.300 37.792 1.00 0.00 O -HETATM 1394 H1 HOH A 465 39.799 3.078 37.860 1.00 0.00 H -HETATM 1395 H2 HOH A 465 40.826 2.267 38.622 1.00 0.00 H -HETATM 1396 O HOH A 466 10.399 46.720 37.359 1.00 0.00 O -HETATM 1397 H1 HOH A 466 10.648 47.066 38.217 1.00 0.00 H -HETATM 1398 H2 HOH A 466 11.207 46.730 36.851 1.00 0.00 H -HETATM 1399 O HOH A 467 17.384 19.886 49.152 1.00 0.00 O -HETATM 1400 H1 HOH A 467 16.689 19.344 48.778 1.00 0.00 H -HETATM 1401 H2 HOH A 467 17.571 19.487 50.000 1.00 0.00 H -HETATM 1402 O HOH A 468 16.739 47.936 49.202 1.00 0.00 O -HETATM 1403 H1 HOH A 468 16.293 48.750 49.437 1.00 0.00 H -HETATM 1404 H2 HOH A 468 16.054 47.270 49.226 1.00 0.00 H -HETATM 1405 O HOH A 469 18.046 13.611 6.777 1.00 0.00 O -HETATM 1406 H1 HOH A 469 18.211 14.135 5.992 1.00 0.00 H -HETATM 1407 H2 HOH A 469 17.635 14.218 7.390 1.00 0.00 H -HETATM 1408 O HOH A 470 34.896 42.873 24.352 1.00 0.00 O -HETATM 1409 H1 HOH A 470 35.281 42.080 24.725 1.00 0.00 H -HETATM 1410 H2 HOH A 470 34.518 43.333 25.099 1.00 0.00 H -HETATM 1411 O HOH A 471 34.529 47.055 40.110 1.00 0.00 O -HETATM 1412 H1 HOH A 471 34.559 46.363 40.772 1.00 0.00 H -HETATM 1413 H2 HOH A 471 33.714 47.522 40.286 1.00 0.00 H -HETATM 1414 O HOH A 472 48.296 44.341 13.000 1.00 0.00 O -HETATM 1415 H1 HOH A 472 48.074 44.017 12.126 1.00 0.00 H -HETATM 1416 H2 HOH A 472 48.568 45.246 12.860 1.00 0.00 H -HETATM 1417 O HOH A 473 42.828 37.819 12.516 1.00 0.00 O -HETATM 1418 H1 HOH A 473 42.698 38.568 13.098 1.00 0.00 H -HETATM 1419 H2 HOH A 473 42.218 37.157 12.836 1.00 0.00 H -HETATM 1420 O HOH A 474 26.864 15.352 38.715 1.00 0.00 O -HETATM 1421 H1 HOH A 474 26.539 14.512 39.039 1.00 0.00 H -HETATM 1422 H2 HOH A 474 26.401 15.487 37.890 1.00 0.00 H -HETATM 1423 O HOH A 475 35.284 36.306 49.313 1.00 0.00 O -HETATM 1424 H1 HOH A 475 35.238 37.025 48.683 1.00 0.00 H -HETATM 1425 H2 HOH A 475 35.896 36.608 49.981 1.00 0.00 H -HETATM 1426 O HOH A 476 3.377 13.450 30.180 1.00 0.00 O -HETATM 1427 H1 HOH A 476 2.601 13.560 29.630 1.00 0.00 H -HETATM 1428 H2 HOH A 476 4.102 13.759 29.640 1.00 0.00 H -HETATM 1429 O HOH A 477 39.947 15.283 17.128 1.00 0.00 O -HETATM 1430 H1 HOH A 477 39.555 14.501 16.740 1.00 0.00 H -HETATM 1431 H2 HOH A 477 39.234 15.919 17.163 1.00 0.00 H -HETATM 1432 O HOH A 478 38.030 11.041 18.215 1.00 0.00 O -HETATM 1433 H1 HOH A 478 38.094 11.767 17.594 1.00 0.00 H -HETATM 1434 H2 HOH A 478 38.604 10.366 17.858 1.00 0.00 H -HETATM 1435 O HOH A 479 36.495 47.555 15.670 1.00 0.00 O -HETATM 1436 H1 HOH A 479 36.560 47.554 14.715 1.00 0.00 H -HETATM 1437 H2 HOH A 479 37.117 46.888 15.955 1.00 0.00 H -HETATM 1438 O HOH A 480 12.083 20.199 16.643 1.00 0.00 O -HETATM 1439 H1 HOH A 480 11.576 19.391 16.734 1.00 0.00 H -HETATM 1440 H2 HOH A 480 12.957 19.972 16.955 1.00 0.00 H -HETATM 1441 O HOH A 481 17.977 37.766 37.247 1.00 0.00 O -HETATM 1442 H1 HOH A 481 17.134 37.366 37.460 1.00 0.00 H -HETATM 1443 H2 HOH A 481 17.773 38.422 36.584 1.00 0.00 H -HETATM 1444 O HOH A 482 28.319 48.616 31.439 1.00 0.00 O -HETATM 1445 H1 HOH A 482 29.092 49.174 31.350 1.00 0.00 H -HETATM 1446 H2 HOH A 482 28.583 47.935 32.055 1.00 0.00 H -HETATM 1447 O HOH A 483 36.826 16.481 7.807 1.00 0.00 O -HETATM 1448 H1 HOH A 483 37.411 16.667 8.542 1.00 0.00 H -HETATM 1449 H2 HOH A 483 35.973 16.807 8.089 1.00 0.00 H -HETATM 1450 O HOH A 484 4.694 5.743 33.621 1.00 0.00 O -HETATM 1451 H1 HOH A 484 3.990 6.033 33.040 1.00 0.00 H -HETATM 1452 H2 HOH A 484 4.937 6.525 34.114 1.00 0.00 H -HETATM 1453 O HOH A 485 46.778 15.439 31.782 1.00 0.00 O -HETATM 1454 H1 HOH A 485 47.699 15.384 31.527 1.00 0.00 H -HETATM 1455 H2 HOH A 485 46.671 16.330 32.110 1.00 0.00 H -HETATM 1456 O HOH A 486 48.080 32.670 25.129 1.00 0.00 O -HETATM 1457 H1 HOH A 486 47.698 32.290 25.921 1.00 0.00 H -HETATM 1458 H2 HOH A 486 48.659 33.360 25.448 1.00 0.00 H -HETATM 1459 O HOH A 487 25.928 38.356 35.138 1.00 0.00 O -HETATM 1460 H1 HOH A 487 25.343 37.720 35.550 1.00 0.00 H -HETATM 1461 H2 HOH A 487 26.765 37.902 35.063 1.00 0.00 H -HETATM 1462 O HOH A 488 14.267 4.109 10.382 1.00 0.00 O -HETATM 1463 H1 HOH A 488 13.877 4.087 11.256 1.00 0.00 H -HETATM 1464 H2 HOH A 488 15.142 3.743 10.499 1.00 0.00 H -HETATM 1465 O HOH A 489 48.095 32.187 48.677 1.00 0.00 O -HETATM 1466 H1 HOH A 489 48.087 33.137 48.555 1.00 0.00 H -HETATM 1467 H2 HOH A 489 47.456 32.027 49.368 1.00 0.00 H -HETATM 1468 O HOH A 490 44.464 28.578 31.333 1.00 0.00 O -HETATM 1469 H1 HOH A 490 45.387 28.777 31.177 1.00 0.00 H -HETATM 1470 H2 HOH A 490 44.335 28.740 32.265 1.00 0.00 H -HETATM 1471 O HOH A 491 40.751 24.429 48.375 1.00 0.00 O -HETATM 1472 H1 HOH A 491 41.117 24.988 47.690 1.00 0.00 H -HETATM 1473 H2 HOH A 491 41.316 23.659 48.388 1.00 0.00 H -HETATM 1474 O HOH A 492 18.874 18.615 10.465 1.00 0.00 O -HETATM 1475 H1 HOH A 492 18.780 19.540 10.691 1.00 0.00 H -HETATM 1476 H2 HOH A 492 19.652 18.579 9.912 1.00 0.00 H -HETATM 1477 O HOH A 493 15.185 26.412 8.602 1.00 0.00 O -HETATM 1478 H1 HOH A 493 15.647 25.751 8.085 1.00 0.00 H -HETATM 1479 H2 HOH A 493 14.289 26.087 8.666 1.00 0.00 H -HETATM 1480 O HOH A 494 5.260 4.821 29.279 1.00 0.00 O -HETATM 1481 H1 HOH A 494 4.570 4.188 29.083 1.00 0.00 H -HETATM 1482 H2 HOH A 494 4.814 5.529 29.740 1.00 0.00 H -HETATM 1483 O HOH A 495 35.061 36.965 32.492 1.00 0.00 O -HETATM 1484 H1 HOH A 495 34.111 36.976 32.377 1.00 0.00 H -HETATM 1485 H2 HOH A 495 35.405 37.377 31.702 1.00 0.00 H -HETATM 1486 O HOH A 496 41.508 20.141 44.880 1.00 0.00 O -HETATM 1487 H1 HOH A 496 40.984 20.922 45.060 1.00 0.00 H -HETATM 1488 H2 HOH A 496 40.869 19.473 44.635 1.00 0.00 H -HETATM 1489 O HOH A 497 42.463 29.320 29.895 1.00 0.00 O -HETATM 1490 H1 HOH A 497 41.952 29.553 30.670 1.00 0.00 H -HETATM 1491 H2 HOH A 497 43.246 29.866 29.949 1.00 0.00 H -HETATM 1492 O HOH A 498 17.473 42.760 4.730 1.00 0.00 O -HETATM 1493 H1 HOH A 498 17.936 42.588 5.550 1.00 0.00 H -HETATM 1494 H2 HOH A 498 17.589 41.964 4.215 1.00 0.00 H -HETATM 1495 O HOH A 499 11.106 27.378 17.855 1.00 0.00 O -HETATM 1496 H1 HOH A 499 10.893 26.652 18.441 1.00 0.00 H -HETATM 1497 H2 HOH A 499 12.040 27.281 17.680 1.00 0.00 H -HETATM 1498 O HOH A 500 44.361 14.106 20.734 1.00 0.00 O -HETATM 1499 H1 HOH A 500 44.760 13.767 21.535 1.00 0.00 H -HETATM 1500 H2 HOH A 500 44.643 15.018 20.690 1.00 0.00 H -HETATM 1501 O HOH A 501 27.426 10.055 38.622 1.00 0.00 O -HETATM 1502 H1 HOH A 501 28.069 9.627 39.188 1.00 0.00 H -HETATM 1503 H2 HOH A 501 27.192 10.857 39.085 1.00 0.00 H -HETATM 1504 O HOH A 502 47.519 34.346 39.568 1.00 0.00 O -HETATM 1505 H1 HOH A 502 47.788 33.460 39.324 1.00 0.00 H -HETATM 1506 H2 HOH A 502 48.315 34.869 39.493 1.00 0.00 H -HETATM 1507 O HOH A 503 30.931 18.586 39.356 1.00 0.00 O -HETATM 1508 H1 HOH A 503 30.783 17.755 39.808 1.00 0.00 H -HETATM 1509 H2 HOH A 503 31.777 18.890 39.680 1.00 0.00 H -HETATM 1510 O HOH A 504 23.878 25.866 19.617 1.00 0.00 O -HETATM 1511 H1 HOH A 504 23.196 25.212 19.461 1.00 0.00 H -HETATM 1512 H2 HOH A 504 24.163 26.131 18.745 1.00 0.00 H -HETATM 1513 O HOH A 505 39.871 38.648 26.547 1.00 0.00 O -HETATM 1514 H1 HOH A 505 39.882 38.421 27.477 1.00 0.00 H -HETATM 1515 H2 HOH A 505 39.371 37.947 26.134 1.00 0.00 H -HETATM 1516 O HOH A 506 2.525 22.786 11.397 1.00 0.00 O -HETATM 1517 H1 HOH A 506 1.801 22.159 11.390 1.00 0.00 H -HETATM 1518 H2 HOH A 506 3.023 22.571 12.183 1.00 0.00 H -HETATM 1519 O HOH A 507 26.265 0.495 11.192 1.00 0.00 O -HETATM 1520 H1 HOH A 507 27.089 0.859 10.869 1.00 0.00 H -HETATM 1521 H2 HOH A 507 26.099 0.960 12.010 1.00 0.00 H -HETATM 1522 O HOH A 508 29.412 10.031 27.915 1.00 0.00 O -HETATM 1523 H1 HOH A 508 29.870 9.396 28.466 1.00 0.00 H -HETATM 1524 H2 HOH A 508 29.296 10.797 28.473 1.00 0.00 H -HETATM 1525 O HOH A 509 27.565 36.541 49.230 1.00 0.00 O -HETATM 1526 H1 HOH A 509 26.842 36.445 48.610 1.00 0.00 H -HETATM 1527 H2 HOH A 509 28.019 37.334 48.952 1.00 0.00 H -HETATM 1528 O HOH A 510 15.032 23.020 16.730 1.00 0.00 O -HETATM 1529 H1 HOH A 510 15.150 22.883 15.790 1.00 0.00 H -HETATM 1530 H2 HOH A 510 15.906 22.916 17.101 1.00 0.00 H -HETATM 1531 O HOH A 511 25.643 19.306 49.519 1.00 0.00 O -HETATM 1532 H1 HOH A 511 24.760 19.588 49.280 1.00 0.00 H -HETATM 1533 H2 HOH A 511 26.161 20.109 49.521 1.00 0.00 H -HETATM 1534 O HOH A 512 46.632 48.940 43.952 1.00 0.00 O -HETATM 1535 H1 HOH A 512 47.483 49.024 44.382 1.00 0.00 H -HETATM 1536 H2 HOH A 512 46.037 48.667 44.647 1.00 0.00 H -HETATM 1537 O HOH A 513 47.703 6.880 5.152 1.00 0.00 O -HETATM 1538 H1 HOH A 513 47.861 7.671 4.637 1.00 0.00 H -HETATM 1539 H2 HOH A 513 47.455 7.200 6.017 1.00 0.00 H -HETATM 1540 O HOH A 514 12.649 30.012 6.208 1.00 0.00 O -HETATM 1541 H1 HOH A 514 12.399 30.259 5.317 1.00 0.00 H -HETATM 1542 H2 HOH A 514 13.313 29.335 6.093 1.00 0.00 H -HETATM 1543 O HOH A 515 49.481 8.202 37.122 1.00 0.00 O -HETATM 1544 H1 HOH A 515 48.690 8.234 37.659 1.00 0.00 H -HETATM 1545 H2 HOH A 515 49.386 7.409 36.598 1.00 0.00 H -HETATM 1546 O HOH A 516 16.386 22.189 25.509 1.00 0.00 O -HETATM 1547 H1 HOH A 516 15.892 22.099 24.694 1.00 0.00 H -HETATM 1548 H2 HOH A 516 16.968 22.932 25.359 1.00 0.00 H -HETATM 1549 O HOH A 517 1.631 25.599 7.151 1.00 0.00 O -HETATM 1550 H1 HOH A 517 1.952 26.081 7.913 1.00 0.00 H -HETATM 1551 H2 HOH A 517 0.705 25.829 7.092 1.00 0.00 H -HETATM 1552 O HOH A 518 36.235 2.868 49.140 1.00 0.00 O -HETATM 1553 H1 HOH A 518 36.476 2.506 48.287 1.00 0.00 H -HETATM 1554 H2 HOH A 518 36.705 2.328 49.773 1.00 0.00 H -HETATM 1555 O HOH A 519 23.796 49.303 47.160 1.00 0.00 O -HETATM 1556 H1 HOH A 519 23.141 49.053 46.509 1.00 0.00 H -HETATM 1557 H2 HOH A 519 24.467 48.626 47.101 1.00 0.00 H -HETATM 1558 O HOH A 520 27.031 24.532 37.815 1.00 0.00 O -HETATM 1559 H1 HOH A 520 27.707 23.914 38.093 1.00 0.00 H -HETATM 1560 H2 HOH A 520 26.842 25.052 38.594 1.00 0.00 H -HETATM 1561 O HOH A 521 48.751 8.880 26.574 1.00 0.00 O -HETATM 1562 H1 HOH A 521 48.200 8.331 27.132 1.00 0.00 H -HETATM 1563 H2 HOH A 521 49.641 8.724 26.885 1.00 0.00 H -HETATM 1564 O HOH A 522 19.578 8.146 48.942 1.00 0.00 O -HETATM 1565 H1 HOH A 522 18.764 7.856 48.529 1.00 0.00 H -HETATM 1566 H2 HOH A 522 19.597 7.694 49.783 1.00 0.00 H -HETATM 1567 O HOH A 523 7.232 26.060 32.592 1.00 0.00 O -HETATM 1568 H1 HOH A 523 6.740 26.815 32.269 1.00 0.00 H -HETATM 1569 H2 HOH A 523 8.023 26.041 32.057 1.00 0.00 H -HETATM 1570 O HOH A 524 17.209 30.207 35.001 1.00 0.00 O -HETATM 1571 H1 HOH A 524 16.965 29.575 34.324 1.00 0.00 H -HETATM 1572 H2 HOH A 524 16.845 31.037 34.700 1.00 0.00 H -HETATM 1573 O HOH A 525 15.520 19.130 32.296 1.00 0.00 O -HETATM 1574 H1 HOH A 525 15.270 18.214 32.418 1.00 0.00 H -HETATM 1575 H2 HOH A 525 14.712 19.567 32.029 1.00 0.00 H -HETATM 1576 O HOH A 526 46.572 8.042 10.289 1.00 0.00 O -HETATM 1577 H1 HOH A 526 45.926 7.594 10.835 1.00 0.00 H -HETATM 1578 H2 HOH A 526 47.400 7.928 10.751 1.00 0.00 H -HETATM 1579 O HOH A 527 14.418 37.884 23.735 1.00 0.00 O -HETATM 1580 H1 HOH A 527 15.196 37.785 23.186 1.00 0.00 H -HETATM 1581 H2 HOH A 527 13.787 37.264 23.373 1.00 0.00 H -HETATM 1582 O HOH A 528 34.289 28.455 35.266 1.00 0.00 O -HETATM 1583 H1 HOH A 528 33.676 28.671 34.563 1.00 0.00 H -HETATM 1584 H2 HOH A 528 34.887 29.200 35.302 1.00 0.00 H -HETATM 1585 O HOH A 529 46.310 43.810 25.371 1.00 0.00 O -HETATM 1586 H1 HOH A 529 46.307 42.997 25.876 1.00 0.00 H -HETATM 1587 H2 HOH A 529 46.826 44.419 25.896 1.00 0.00 H -HETATM 1588 O HOH A 530 38.007 24.927 25.992 1.00 0.00 O -HETATM 1589 H1 HOH A 530 37.875 24.330 26.729 1.00 0.00 H -HETATM 1590 H2 HOH A 530 38.402 24.386 25.311 1.00 0.00 H -HETATM 1591 O HOH A 531 21.815 2.746 10.328 1.00 0.00 O -HETATM 1592 H1 HOH A 531 22.183 3.594 10.081 1.00 0.00 H -HETATM 1593 H2 HOH A 531 22.387 2.104 9.912 1.00 0.00 H -HETATM 1594 O HOH A 532 8.470 11.543 19.150 1.00 0.00 O -HETATM 1595 H1 HOH A 532 8.066 12.211 18.596 1.00 0.00 H -HETATM 1596 H2 HOH A 532 8.630 11.984 19.982 1.00 0.00 H -HETATM 1597 O HOH A 533 27.525 48.703 13.406 1.00 0.00 O -HETATM 1598 H1 HOH A 533 27.694 48.021 12.755 1.00 0.00 H -HETATM 1599 H2 HOH A 533 26.728 49.134 13.102 1.00 0.00 H -HETATM 1600 O HOH A 534 19.304 47.863 36.253 1.00 0.00 O -HETATM 1601 H1 HOH A 534 18.814 48.182 37.011 1.00 0.00 H -HETATM 1602 H2 HOH A 534 19.778 47.099 36.576 1.00 0.00 H -HETATM 1603 O HOH A 535 33.396 17.973 14.741 1.00 0.00 O -HETATM 1604 H1 HOH A 535 32.909 17.425 15.357 1.00 0.00 H -HETATM 1605 H2 HOH A 535 34.286 17.994 15.089 1.00 0.00 H -HETATM 1606 O HOH A 536 35.374 11.470 24.509 1.00 0.00 O -HETATM 1607 H1 HOH A 536 35.444 12.162 23.851 1.00 0.00 H -HETATM 1608 H2 HOH A 536 35.902 10.753 24.162 1.00 0.00 H -HETATM 1609 O HOH A 537 27.407 5.500 25.103 1.00 0.00 O -HETATM 1610 H1 HOH A 537 27.254 4.830 25.770 1.00 0.00 H -HETATM 1611 H2 HOH A 537 26.721 5.356 24.454 1.00 0.00 H -HETATM 1612 O HOH A 538 5.351 10.300 37.036 1.00 0.00 O -HETATM 1613 H1 HOH A 538 5.417 9.587 36.399 1.00 0.00 H -HETATM 1614 H2 HOH A 538 6.249 10.451 37.324 1.00 0.00 H -HETATM 1615 O HOH A 539 11.580 23.912 15.061 1.00 0.00 O -HETATM 1616 H1 HOH A 539 12.501 23.686 14.930 1.00 0.00 H -HETATM 1617 H2 HOH A 539 11.145 23.626 14.260 1.00 0.00 H -HETATM 1618 O HOH A 540 41.960 45.600 26.996 1.00 0.00 O -HETATM 1619 H1 HOH A 540 42.001 45.011 27.750 1.00 0.00 H -HETATM 1620 H2 HOH A 540 42.410 46.392 27.284 1.00 0.00 H -HETATM 1621 O HOH A 541 36.762 23.907 4.884 1.00 0.00 O -HETATM 1622 H1 HOH A 541 37.088 24.706 4.469 1.00 0.00 H -HETATM 1623 H2 HOH A 541 36.984 23.209 4.270 1.00 0.00 H -HETATM 1624 O HOH A 542 40.034 26.210 19.078 1.00 0.00 O -HETATM 1625 H1 HOH A 542 39.693 26.652 19.856 1.00 0.00 H -HETATM 1626 H2 HOH A 542 39.769 25.298 19.184 1.00 0.00 H -HETATM 1627 O HOH A 543 1.577 13.191 3.938 1.00 0.00 O -HETATM 1628 H1 HOH A 543 1.678 12.615 4.696 1.00 0.00 H -HETATM 1629 H2 HOH A 543 2.219 12.873 3.306 1.00 0.00 H -HETATM 1630 O HOH A 544 20.060 34.350 40.852 1.00 0.00 O -HETATM 1631 H1 HOH A 544 20.837 34.324 40.294 1.00 0.00 H -HETATM 1632 H2 HOH A 544 19.984 33.465 41.203 1.00 0.00 H -HETATM 1633 O HOH A 545 34.452 35.570 46.826 1.00 0.00 O -HETATM 1634 H1 HOH A 545 35.164 35.305 46.243 1.00 0.00 H -HETATM 1635 H2 HOH A 545 34.317 36.497 46.637 1.00 0.00 H -HETATM 1636 O HOH A 546 30.617 16.672 6.401 1.00 0.00 O -HETATM 1637 H1 HOH A 546 31.413 16.396 6.857 1.00 0.00 H -HETATM 1638 H2 HOH A 546 29.909 16.481 7.014 1.00 0.00 H -HETATM 1639 O HOH A 547 21.890 18.131 41.175 1.00 0.00 O -HETATM 1640 H1 HOH A 547 22.698 18.462 40.783 1.00 0.00 H -HETATM 1641 H2 HOH A 547 21.828 17.226 40.875 1.00 0.00 H -HETATM 1642 O HOH A 548 43.505 20.626 23.140 1.00 0.00 O -HETATM 1643 H1 HOH A 548 44.065 20.411 23.886 1.00 0.00 H -HETATM 1644 H2 HOH A 548 42.752 21.071 23.524 1.00 0.00 H -HETATM 1645 O HOH A 549 14.248 13.060 36.450 1.00 0.00 O -HETATM 1646 H1 HOH A 549 13.312 13.159 36.271 1.00 0.00 H -HETATM 1647 H2 HOH A 549 14.396 13.563 37.248 1.00 0.00 H -HETATM 1648 O HOH A 550 24.863 26.470 36.096 1.00 0.00 O -HETATM 1649 H1 HOH A 550 25.017 26.683 35.175 1.00 0.00 H -HETATM 1650 H2 HOH A 550 25.012 27.290 36.562 1.00 0.00 H -HETATM 1651 O HOH A 551 2.088 0.360 40.052 1.00 0.00 O -HETATM 1652 H1 HOH A 551 2.295 1.293 40.118 1.00 0.00 H -HETATM 1653 H2 HOH A 551 1.285 0.254 40.558 1.00 0.00 H -HETATM 1654 O HOH A 552 35.031 47.576 2.077 1.00 0.00 O -HETATM 1655 H1 HOH A 552 35.049 48.282 2.723 1.00 0.00 H -HETATM 1656 H2 HOH A 552 34.725 47.991 1.273 1.00 0.00 H -HETATM 1657 O HOH A 553 34.797 8.018 41.883 1.00 0.00 O -HETATM 1658 H1 HOH A 553 34.981 7.137 42.210 1.00 0.00 H -HETATM 1659 H2 HOH A 553 35.339 8.593 42.419 1.00 0.00 H -HETATM 1660 O HOH A 554 13.556 49.406 46.503 1.00 0.00 O -HETATM 1661 H1 HOH A 554 13.739 49.990 47.239 1.00 0.00 H -HETATM 1662 H2 HOH A 554 13.436 48.546 46.900 1.00 0.00 H -HETATM 1663 O HOH A 555 31.734 27.608 17.331 1.00 0.00 O -HETATM 1664 H1 HOH A 555 31.145 28.231 17.758 1.00 0.00 H -HETATM 1665 H2 HOH A 555 32.495 27.561 17.906 1.00 0.00 H -HETATM 1666 O HOH A 556 36.703 8.971 0.580 1.00 0.00 O -HETATM 1667 H1 HOH A 556 36.997 9.111 1.480 1.00 0.00 H -HETATM 1668 H2 HOH A 556 36.010 9.615 0.450 1.00 0.00 H -HETATM 1669 O HOH A 557 16.016 2.974 35.133 1.00 0.00 O -HETATM 1670 H1 HOH A 557 15.156 2.555 35.175 1.00 0.00 H -HETATM 1671 H2 HOH A 557 16.336 2.958 36.033 1.00 0.00 H -HETATM 1672 O HOH A 558 5.451 47.956 47.185 1.00 0.00 O -HETATM 1673 H1 HOH A 558 6.083 48.525 47.624 1.00 0.00 H -HETATM 1674 H2 HOH A 558 5.771 47.070 47.344 1.00 0.00 H -HETATM 1675 O HOH A 559 46.884 21.142 45.143 1.00 0.00 O -HETATM 1676 H1 HOH A 559 46.210 21.338 45.794 1.00 0.00 H -HETATM 1677 H2 HOH A 559 47.087 20.218 45.276 1.00 0.00 H -HETATM 1678 O HOH A 560 16.303 3.797 28.424 1.00 0.00 O -HETATM 1679 H1 HOH A 560 16.250 2.872 28.182 1.00 0.00 H -HETATM 1680 H2 HOH A 560 15.478 4.173 28.124 1.00 0.00 H -HETATM 1681 O HOH A 561 47.817 44.437 31.582 1.00 0.00 O -HETATM 1682 H1 HOH A 561 47.378 44.774 30.801 1.00 0.00 H -HETATM 1683 H2 HOH A 561 47.473 44.966 32.299 1.00 0.00 H -HETATM 1684 O HOH A 562 22.572 28.955 36.144 1.00 0.00 O -HETATM 1685 H1 HOH A 562 22.134 28.373 35.523 1.00 0.00 H -HETATM 1686 H2 HOH A 562 22.725 29.760 35.654 1.00 0.00 H -HETATM 1687 O HOH A 563 21.559 40.084 12.898 1.00 0.00 O -HETATM 1688 H1 HOH A 563 20.654 40.355 13.054 1.00 0.00 H -HETATM 1689 H2 HOH A 563 21.542 39.665 12.040 1.00 0.00 H -HETATM 1690 O HOH A 564 1.442 6.421 36.640 1.00 0.00 O -HETATM 1691 H1 HOH A 564 0.888 6.807 37.319 1.00 0.00 H -HETATM 1692 H2 HOH A 564 2.298 6.323 37.054 1.00 0.00 H -HETATM 1693 O HOH A 565 35.721 8.418 25.135 1.00 0.00 O -HETATM 1694 H1 HOH A 565 35.698 8.317 26.087 1.00 0.00 H -HETATM 1695 H2 HOH A 565 35.756 7.524 24.798 1.00 0.00 H -HETATM 1696 O HOH A 566 14.775 25.584 28.840 1.00 0.00 O -HETATM 1697 H1 HOH A 566 14.141 24.869 28.783 1.00 0.00 H -HETATM 1698 H2 HOH A 566 14.285 26.313 29.216 1.00 0.00 H -HETATM 1699 O HOH A 567 0.967 28.846 5.906 1.00 0.00 O -HETATM 1700 H1 HOH A 567 1.828 29.211 6.108 1.00 0.00 H -HETATM 1701 H2 HOH A 567 0.948 28.005 6.360 1.00 0.00 H -HETATM 1702 O HOH A 568 36.652 32.042 10.649 1.00 0.00 O -HETATM 1703 H1 HOH A 568 35.720 31.904 10.478 1.00 0.00 H -HETATM 1704 H2 HOH A 568 36.949 32.597 9.931 1.00 0.00 H -HETATM 1705 O HOH A 569 25.158 34.750 7.813 1.00 0.00 O -HETATM 1706 H1 HOH A 569 25.548 34.074 7.257 1.00 0.00 H -HETATM 1707 H2 HOH A 569 25.878 35.057 8.361 1.00 0.00 H -HETATM 1708 O HOH A 570 45.900 24.540 26.324 1.00 0.00 O -HETATM 1709 H1 HOH A 570 45.513 25.170 25.717 1.00 0.00 H -HETATM 1710 H2 HOH A 570 45.965 25.011 27.153 1.00 0.00 H -HETATM 1711 O HOH A 571 27.136 27.348 41.027 1.00 0.00 O -HETATM 1712 H1 HOH A 571 26.541 27.997 40.653 1.00 0.00 H -HETATM 1713 H2 HOH A 571 26.809 27.202 41.913 1.00 0.00 H -HETATM 1714 O HOH A 572 16.972 40.789 10.157 1.00 0.00 O -HETATM 1715 H1 HOH A 572 16.293 40.441 10.734 1.00 0.00 H -HETATM 1716 H2 HOH A 572 17.162 41.659 10.504 1.00 0.00 H -HETATM 1717 O HOH A 573 46.297 9.399 3.927 1.00 0.00 O -HETATM 1718 H1 HOH A 573 47.030 9.302 3.319 1.00 0.00 H -HETATM 1719 H2 HOH A 573 45.546 9.036 3.459 1.00 0.00 H -HETATM 1720 O HOH A 574 46.810 45.333 5.642 1.00 0.00 O -HETATM 1721 H1 HOH A 574 46.274 45.785 4.989 1.00 0.00 H -HETATM 1722 H2 HOH A 574 47.676 45.726 5.557 1.00 0.00 H -HETATM 1723 O HOH A 575 40.580 21.623 49.733 1.00 0.00 O -HETATM 1724 H1 HOH A 575 41.304 20.997 49.763 1.00 0.00 H -HETATM 1725 H2 HOH A 575 40.374 21.710 48.804 1.00 0.00 H -HETATM 1726 O HOH A 576 3.164 41.633 34.046 1.00 0.00 O -HETATM 1727 H1 HOH A 576 3.412 41.630 34.970 1.00 0.00 H -HETATM 1728 H2 HOH A 576 2.221 41.482 34.049 1.00 0.00 H -HETATM 1729 O HOH A 577 3.741 19.140 12.322 1.00 0.00 O -HETATM 1730 H1 HOH A 577 4.389 19.455 12.952 1.00 0.00 H -HETATM 1731 H2 HOH A 577 2.909 19.490 12.636 1.00 0.00 H -HETATM 1732 O HOH A 578 11.989 29.710 9.587 1.00 0.00 O -HETATM 1733 H1 HOH A 578 11.358 30.409 9.759 1.00 0.00 H -HETATM 1734 H2 HOH A 578 12.815 30.164 9.428 1.00 0.00 H -HETATM 1735 O HOH A 579 24.668 34.509 48.140 1.00 0.00 O -HETATM 1736 H1 HOH A 579 24.035 34.333 48.836 1.00 0.00 H -HETATM 1737 H2 HOH A 579 24.611 33.749 47.564 1.00 0.00 H -HETATM 1738 O HOH A 580 7.031 30.296 16.668 1.00 0.00 O -HETATM 1739 H1 HOH A 580 7.333 29.799 15.908 1.00 0.00 H -HETATM 1740 H2 HOH A 580 7.831 30.605 17.089 1.00 0.00 H -HETATM 1741 O HOH A 581 12.359 33.362 14.684 1.00 0.00 O -HETATM 1742 H1 HOH A 581 12.047 32.473 14.513 1.00 0.00 H -HETATM 1743 H2 HOH A 581 12.970 33.268 15.412 1.00 0.00 H -HETATM 1744 O HOH A 582 24.650 30.969 1.545 1.00 0.00 O -HETATM 1745 H1 HOH A 582 24.028 31.225 0.863 1.00 0.00 H -HETATM 1746 H2 HOH A 582 25.509 31.089 1.146 1.00 0.00 H -HETATM 1747 O HOH A 583 48.998 23.278 41.274 1.00 0.00 O -HETATM 1748 H1 HOH A 583 48.224 23.380 41.829 1.00 0.00 H -HETATM 1749 H2 HOH A 583 49.663 23.828 41.684 1.00 0.00 H -HETATM 1750 O HOH A 584 21.691 48.310 35.897 1.00 0.00 O -HETATM 1751 H1 HOH A 584 22.280 48.257 35.144 1.00 0.00 H -HETATM 1752 H2 HOH A 584 22.214 48.721 36.583 1.00 0.00 H -HETATM 1753 O HOH A 585 47.757 34.982 32.079 1.00 0.00 O -HETATM 1754 H1 HOH A 585 47.245 35.733 32.379 1.00 0.00 H -HETATM 1755 H2 HOH A 585 48.129 34.608 32.876 1.00 0.00 H -HETATM 1756 O HOH A 586 38.038 28.442 45.787 1.00 0.00 O -HETATM 1757 H1 HOH A 586 37.173 28.778 45.552 1.00 0.00 H -HETATM 1758 H2 HOH A 586 38.247 28.872 46.614 1.00 0.00 H -HETATM 1759 O HOH A 587 42.034 30.090 42.151 1.00 0.00 O -HETATM 1760 H1 HOH A 587 41.577 30.523 41.429 1.00 0.00 H -HETATM 1761 H2 HOH A 587 42.648 29.494 41.725 1.00 0.00 H -HETATM 1762 O HOH A 588 36.897 49.551 25.156 1.00 0.00 O -HETATM 1763 H1 HOH A 588 37.275 48.755 24.783 1.00 0.00 H -HETATM 1764 H2 HOH A 588 36.146 49.248 25.663 1.00 0.00 H -HETATM 1765 O HOH A 589 25.119 31.781 10.256 1.00 0.00 O -HETATM 1766 H1 HOH A 589 24.989 31.059 9.642 1.00 0.00 H -HETATM 1767 H2 HOH A 589 24.627 32.509 9.880 1.00 0.00 H -HETATM 1768 O HOH A 590 35.809 37.642 12.356 1.00 0.00 O -HETATM 1769 H1 HOH A 590 36.612 37.540 11.845 1.00 0.00 H -HETATM 1770 H2 HOH A 590 35.539 36.749 12.564 1.00 0.00 H -HETATM 1771 O HOH A 591 12.792 33.509 47.210 1.00 0.00 O -HETATM 1772 H1 HOH A 591 12.871 32.707 46.693 1.00 0.00 H -HETATM 1773 H2 HOH A 591 12.106 34.010 46.774 1.00 0.00 H -HETATM 1774 O HOH A 592 5.851 8.304 25.495 1.00 0.00 O -HETATM 1775 H1 HOH A 592 5.554 9.212 25.440 1.00 0.00 H -HETATM 1776 H2 HOH A 592 6.376 8.269 26.292 1.00 0.00 H -HETATM 1777 O HOH A 593 10.312 7.806 2.696 1.00 0.00 O -HETATM 1778 H1 HOH A 593 11.213 7.842 3.018 1.00 0.00 H -HETATM 1779 H2 HOH A 593 9.776 8.032 3.453 1.00 0.00 H -HETATM 1780 O HOH A 594 12.807 29.489 0.901 1.00 0.00 O -HETATM 1781 H1 HOH A 594 12.407 28.741 1.345 1.00 0.00 H -HETATM 1782 H2 HOH A 594 12.942 29.193 0.002 1.00 0.00 H -HETATM 1783 O HOH A 595 27.200 26.638 0.882 1.00 0.00 O -HETATM 1784 H1 HOH A 595 27.848 26.438 1.557 1.00 0.00 H -HETATM 1785 H2 HOH A 595 26.473 27.040 1.355 1.00 0.00 H -HETATM 1786 O HOH A 596 0.992 37.080 24.041 1.00 0.00 O -HETATM 1787 H1 HOH A 596 1.741 37.457 23.579 1.00 0.00 H -HETATM 1788 H2 HOH A 596 1.026 37.467 24.913 1.00 0.00 H -HETATM 1789 O HOH A 597 28.681 19.887 45.630 1.00 0.00 O -HETATM 1790 H1 HOH A 597 28.162 20.366 46.276 1.00 0.00 H -HETATM 1791 H2 HOH A 597 29.548 19.812 46.025 1.00 0.00 H -HETATM 1792 O HOH A 598 32.451 16.543 38.102 1.00 0.00 O -HETATM 1793 H1 HOH A 598 32.696 17.033 37.316 1.00 0.00 H -HETATM 1794 H2 HOH A 598 33.215 16.003 38.297 1.00 0.00 H -HETATM 1795 O HOH A 599 12.722 43.206 16.027 1.00 0.00 O -HETATM 1796 H1 HOH A 599 12.063 43.747 15.591 1.00 0.00 H -HETATM 1797 H2 HOH A 599 12.651 43.438 16.951 1.00 0.00 H -HETATM 1798 O HOH A 600 10.804 35.616 30.683 1.00 0.00 O -HETATM 1799 H1 HOH A 600 11.219 35.033 30.047 1.00 0.00 H -HETATM 1800 H2 HOH A 600 11.350 35.551 31.464 1.00 0.00 H -HETATM 1801 O HOH A 601 36.916 49.360 42.457 1.00 0.00 O -HETATM 1802 H1 HOH A 601 36.001 49.639 42.479 1.00 0.00 H -HETATM 1803 H2 HOH A 601 37.348 49.993 41.886 1.00 0.00 H -HETATM 1804 O HOH A 602 23.183 16.215 27.870 1.00 0.00 O -HETATM 1805 H1 HOH A 602 23.386 15.678 27.103 1.00 0.00 H -HETATM 1806 H2 HOH A 602 22.644 15.652 28.422 1.00 0.00 H -HETATM 1807 O HOH A 603 2.814 20.604 8.166 1.00 0.00 O -HETATM 1808 H1 HOH A 603 2.289 19.986 8.674 1.00 0.00 H -HETATM 1809 H2 HOH A 603 3.714 20.438 8.439 1.00 0.00 H -HETATM 1810 O HOH A 604 40.104 39.329 9.287 1.00 0.00 O -HETATM 1811 H1 HOH A 604 40.989 39.010 9.467 1.00 0.00 H -HETATM 1812 H2 HOH A 604 39.726 38.674 8.703 1.00 0.00 H -HETATM 1813 O HOH A 605 33.341 34.234 42.445 1.00 0.00 O -HETATM 1814 H1 HOH A 605 32.650 34.497 41.837 1.00 0.00 H -HETATM 1815 H2 HOH A 605 33.644 35.052 42.835 1.00 0.00 H -HETATM 1816 O HOH A 606 5.110 46.521 40.467 1.00 0.00 O -HETATM 1817 H1 HOH A 606 6.001 46.698 40.163 1.00 0.00 H -HETATM 1818 H2 HOH A 606 4.969 45.596 40.273 1.00 0.00 H -HETATM 1819 O HOH A 607 30.394 3.214 16.603 1.00 0.00 O -HETATM 1820 H1 HOH A 607 30.292 2.520 17.255 1.00 0.00 H -HETATM 1821 H2 HOH A 607 31.036 3.810 16.984 1.00 0.00 H -HETATM 1822 O HOH A 608 47.267 45.659 9.838 1.00 0.00 O -HETATM 1823 H1 HOH A 608 48.086 46.120 9.654 1.00 0.00 H -HETATM 1824 H2 HOH A 608 46.840 46.184 10.513 1.00 0.00 H -HETATM 1825 O HOH A 609 29.848 36.134 17.234 1.00 0.00 O -HETATM 1826 H1 HOH A 609 29.816 37.001 16.828 1.00 0.00 H -HETATM 1827 H2 HOH A 609 29.264 36.200 17.987 1.00 0.00 H -HETATM 1828 O HOH A 610 38.699 6.970 10.408 1.00 0.00 O -HETATM 1829 H1 HOH A 610 39.398 6.727 9.801 1.00 0.00 H -HETATM 1830 H2 HOH A 610 37.956 6.427 10.150 1.00 0.00 H -HETATM 1831 O HOH A 611 38.010 31.079 42.305 1.00 0.00 O -HETATM 1832 H1 HOH A 611 38.238 31.647 43.042 1.00 0.00 H -HETATM 1833 H2 HOH A 611 37.171 30.694 42.548 1.00 0.00 H -HETATM 1834 O HOH A 612 21.602 41.084 7.778 1.00 0.00 O -HETATM 1835 H1 HOH A 612 21.821 40.407 8.419 1.00 0.00 H -HETATM 1836 H2 HOH A 612 21.198 41.781 8.292 1.00 0.00 H -HETATM 1837 O HOH A 613 28.315 17.935 21.003 1.00 0.00 O -HETATM 1838 H1 HOH A 613 27.448 17.788 20.626 1.00 0.00 H -HETATM 1839 H2 HOH A 613 28.840 18.271 20.278 1.00 0.00 H -HETATM 1840 O HOH A 614 16.719 29.342 23.021 1.00 0.00 O -HETATM 1841 H1 HOH A 614 17.540 29.623 22.615 1.00 0.00 H -HETATM 1842 H2 HOH A 614 16.152 29.115 22.286 1.00 0.00 H -HETATM 1843 O HOH A 615 1.573 0.698 33.839 1.00 0.00 O -HETATM 1844 H1 HOH A 615 0.881 1.304 34.102 1.00 0.00 H -HETATM 1845 H2 HOH A 615 1.197 0.202 33.114 1.00 0.00 H -HETATM 1846 O HOH A 616 19.766 34.010 38.182 1.00 0.00 O -HETATM 1847 H1 HOH A 616 18.934 33.735 37.796 1.00 0.00 H -HETATM 1848 H2 HOH A 616 19.733 34.965 38.172 1.00 0.00 H -HETATM 1849 O HOH A 617 42.228 21.234 41.851 1.00 0.00 O -HETATM 1850 H1 HOH A 617 41.594 21.916 42.072 1.00 0.00 H -HETATM 1851 H2 HOH A 617 41.941 20.467 42.345 1.00 0.00 H -HETATM 1852 O HOH A 618 20.127 3.426 30.146 1.00 0.00 O -HETATM 1853 H1 HOH A 618 20.654 2.884 30.734 1.00 0.00 H -HETATM 1854 H2 HOH A 618 20.563 4.277 30.147 1.00 0.00 H -HETATM 1855 O HOH A 619 33.309 8.738 31.529 1.00 0.00 O -HETATM 1856 H1 HOH A 619 34.191 8.624 31.176 1.00 0.00 H -HETATM 1857 H2 HOH A 619 33.316 8.261 32.357 1.00 0.00 H -HETATM 1858 O HOH A 620 7.560 47.397 37.896 1.00 0.00 O -HETATM 1859 H1 HOH A 620 8.114 46.983 38.558 1.00 0.00 H -HETATM 1860 H2 HOH A 620 7.940 48.265 37.772 1.00 0.00 H -HETATM 1861 O HOH A 621 38.677 38.212 23.979 1.00 0.00 O -HETATM 1862 H1 HOH A 621 39.481 38.406 23.497 1.00 0.00 H -HETATM 1863 H2 HOH A 621 37.997 38.176 23.308 1.00 0.00 H -HETATM 1864 O HOH A 622 2.554 10.615 5.754 1.00 0.00 O -HETATM 1865 H1 HOH A 622 2.749 9.831 6.268 1.00 0.00 H -HETATM 1866 H2 HOH A 622 1.664 10.479 5.434 1.00 0.00 H -HETATM 1867 O HOH A 623 17.178 5.215 19.038 1.00 0.00 O -HETATM 1868 H1 HOH A 623 17.261 6.098 18.678 1.00 0.00 H -HETATM 1869 H2 HOH A 623 17.587 4.649 18.386 1.00 0.00 H -HETATM 1870 O HOH A 624 22.480 21.693 43.486 1.00 0.00 O -HETATM 1871 H1 HOH A 624 23.306 22.175 43.461 1.00 0.00 H -HETATM 1872 H2 HOH A 624 22.735 20.774 43.433 1.00 0.00 H -HETATM 1873 O HOH A 625 1.211 38.765 20.886 1.00 0.00 O -HETATM 1874 H1 HOH A 625 1.533 39.641 21.101 1.00 0.00 H -HETATM 1875 H2 HOH A 625 0.801 38.454 21.691 1.00 0.00 H -HETATM 1876 O HOH A 626 13.662 10.557 24.230 1.00 0.00 O -HETATM 1877 H1 HOH A 626 13.416 9.815 24.783 1.00 0.00 H -HETATM 1878 H2 HOH A 626 12.896 11.127 24.236 1.00 0.00 H -HETATM 1879 O HOH A 627 39.460 40.857 4.817 1.00 0.00 O -HETATM 1880 H1 HOH A 627 39.125 41.127 3.962 1.00 0.00 H -HETATM 1881 H2 HOH A 627 39.028 40.024 4.994 1.00 0.00 H -HETATM 1882 O HOH A 628 25.669 23.573 48.597 1.00 0.00 O -HETATM 1883 H1 HOH A 628 26.107 23.506 47.748 1.00 0.00 H -HETATM 1884 H2 HOH A 628 26.372 23.756 49.217 1.00 0.00 H -HETATM 1885 O HOH A 629 11.840 5.997 37.019 1.00 0.00 O -HETATM 1886 H1 HOH A 629 12.076 5.420 37.746 1.00 0.00 H -HETATM 1887 H2 HOH A 629 12.676 6.259 36.638 1.00 0.00 H -HETATM 1888 O HOH A 630 7.764 6.513 3.292 1.00 0.00 O -HETATM 1889 H1 HOH A 630 8.188 5.878 2.714 1.00 0.00 H -HETATM 1890 H2 HOH A 630 6.913 6.677 2.887 1.00 0.00 H -HETATM 1891 O HOH A 631 43.156 35.569 43.218 1.00 0.00 O -HETATM 1892 H1 HOH A 631 42.817 36.234 42.617 1.00 0.00 H -HETATM 1893 H2 HOH A 631 43.810 36.027 43.741 1.00 0.00 H -HETATM 1894 O HOH A 632 37.015 46.191 25.570 1.00 0.00 O -HETATM 1895 H1 HOH A 632 37.068 46.560 24.688 1.00 0.00 H -HETATM 1896 H2 HOH A 632 37.882 46.335 25.945 1.00 0.00 H -HETATM 1897 O HOH A 633 16.173 29.836 25.755 1.00 0.00 O -HETATM 1898 H1 HOH A 633 15.328 29.582 25.385 1.00 0.00 H -HETATM 1899 H2 HOH A 633 16.321 30.724 25.435 1.00 0.00 H -HETATM 1900 O HOH A 634 10.416 1.352 13.543 1.00 0.00 O -HETATM 1901 H1 HOH A 634 10.554 1.922 12.786 1.00 0.00 H -HETATM 1902 H2 HOH A 634 9.797 0.692 13.238 1.00 0.00 H -HETATM 1903 O HOH A 635 38.353 42.719 25.828 1.00 0.00 O -HETATM 1904 H1 HOH A 635 38.710 43.410 26.386 1.00 0.00 H -HETATM 1905 H2 HOH A 635 37.507 43.056 25.539 1.00 0.00 H -HETATM 1906 O HOH A 636 26.538 3.980 1.110 1.00 0.00 O -HETATM 1907 H1 HOH A 636 26.195 4.369 1.915 1.00 0.00 H -HETATM 1908 H2 HOH A 636 26.410 4.653 0.443 1.00 0.00 H -HETATM 1909 O HOH A 637 27.969 47.738 15.943 1.00 0.00 O -HETATM 1910 H1 HOH A 637 27.652 47.537 16.824 1.00 0.00 H -HETATM 1911 H2 HOH A 637 27.376 48.416 15.623 1.00 0.00 H -HETATM 1912 O HOH A 638 20.814 17.084 35.352 1.00 0.00 O -HETATM 1913 H1 HOH A 638 20.119 17.041 36.010 1.00 0.00 H -HETATM 1914 H2 HOH A 638 21.597 16.779 35.808 1.00 0.00 H -HETATM 1915 O HOH A 639 9.795 17.318 27.243 1.00 0.00 O -HETATM 1916 H1 HOH A 639 10.278 18.124 27.060 1.00 0.00 H -HETATM 1917 H2 HOH A 639 9.206 17.545 27.960 1.00 0.00 H -HETATM 1918 O HOH A 640 44.377 35.788 48.989 1.00 0.00 O -HETATM 1919 H1 HOH A 640 44.632 34.933 48.642 1.00 0.00 H -HETATM 1920 H2 HOH A 640 43.430 35.728 49.105 1.00 0.00 H -HETATM 1921 O HOH A 641 37.550 11.863 44.230 1.00 0.00 O -HETATM 1922 H1 HOH A 641 36.904 11.477 43.639 1.00 0.00 H -HETATM 1923 H2 HOH A 641 37.711 12.736 43.877 1.00 0.00 H -HETATM 1924 O HOH A 642 28.947 27.155 39.434 1.00 0.00 O -HETATM 1925 H1 HOH A 642 29.214 27.059 38.519 1.00 0.00 H -HETATM 1926 H2 HOH A 642 28.513 26.330 39.646 1.00 0.00 H -HETATM 1927 O HOH A 643 39.390 20.309 32.622 1.00 0.00 O -HETATM 1928 H1 HOH A 643 39.514 19.808 33.429 1.00 0.00 H -HETATM 1929 H2 HOH A 643 40.173 20.851 32.551 1.00 0.00 H -HETATM 1930 O HOH A 644 14.942 38.119 3.327 1.00 0.00 O -HETATM 1931 H1 HOH A 644 14.764 37.435 2.680 1.00 0.00 H -HETATM 1932 H2 HOH A 644 14.454 38.879 3.014 1.00 0.00 H -HETATM 1933 O HOH A 645 9.338 29.178 15.056 1.00 0.00 O -HETATM 1934 H1 HOH A 645 9.965 29.821 14.726 1.00 0.00 H -HETATM 1935 H2 HOH A 645 9.178 28.595 14.316 1.00 0.00 H -HETATM 1936 O HOH A 646 11.493 17.052 23.104 1.00 0.00 O -HETATM 1937 H1 HOH A 646 10.892 17.792 23.200 1.00 0.00 H -HETATM 1938 H2 HOH A 646 12.079 17.307 22.395 1.00 0.00 H -HETATM 1939 O HOH A 647 43.693 10.910 40.845 1.00 0.00 O -HETATM 1940 H1 HOH A 647 43.198 10.237 40.379 1.00 0.00 H -HETATM 1941 H2 HOH A 647 44.542 10.934 40.407 1.00 0.00 H -HETATM 1942 O HOH A 648 37.168 1.888 9.586 1.00 0.00 O -HETATM 1943 H1 HOH A 648 37.236 2.202 10.488 1.00 0.00 H -HETATM 1944 H2 HOH A 648 36.804 2.626 9.100 1.00 0.00 H -HETATM 1945 O HOH A 649 46.738 37.997 43.082 1.00 0.00 O -HETATM 1946 H1 HOH A 649 46.004 38.562 42.841 1.00 0.00 H -HETATM 1947 H2 HOH A 649 47.512 38.548 42.976 1.00 0.00 H -HETATM 1948 O HOH A 650 46.208 17.678 10.732 1.00 0.00 O -HETATM 1949 H1 HOH A 650 47.143 17.726 10.932 1.00 0.00 H -HETATM 1950 H2 HOH A 650 45.784 18.149 11.446 1.00 0.00 H -HETATM 1951 O HOH A 651 41.766 13.899 19.741 1.00 0.00 O -HETATM 1952 H1 HOH A 651 42.052 13.874 18.827 1.00 0.00 H -HETATM 1953 H2 HOH A 651 42.216 13.165 20.155 1.00 0.00 H -HETATM 1954 O HOH A 652 25.219 46.663 38.510 1.00 0.00 O -HETATM 1955 H1 HOH A 652 25.786 47.404 38.723 1.00 0.00 H -HETATM 1956 H2 HOH A 652 24.772 46.457 39.329 1.00 0.00 H -HETATM 1957 O HOH A 653 2.976 2.818 5.855 1.00 0.00 O -HETATM 1958 H1 HOH A 653 3.095 1.919 6.163 1.00 0.00 H -HETATM 1959 H2 HOH A 653 3.405 3.359 6.515 1.00 0.00 H -HETATM 1960 O HOH A 654 35.623 6.717 35.278 1.00 0.00 O -HETATM 1961 H1 HOH A 654 36.183 6.249 35.898 1.00 0.00 H -HETATM 1962 H2 HOH A 654 35.915 6.422 34.418 1.00 0.00 H -HETATM 1963 O HOH A 655 6.115 43.669 6.805 1.00 0.00 O -HETATM 1964 H1 HOH A 655 5.188 43.708 7.041 1.00 0.00 H -HETATM 1965 H2 HOH A 655 6.244 42.780 6.479 1.00 0.00 H -HETATM 1966 O HOH A 656 49.853 7.952 14.899 1.00 0.00 O -HETATM 1967 H1 HOH A 656 49.962 7.946 13.948 1.00 0.00 H -HETATM 1968 H2 HOH A 656 49.992 8.863 15.153 1.00 0.00 H -HETATM 1969 O HOH A 657 14.113 19.103 24.950 1.00 0.00 O -HETATM 1970 H1 HOH A 657 15.025 19.391 24.984 1.00 0.00 H -HETATM 1971 H2 HOH A 657 13.858 18.999 25.865 1.00 0.00 H -HETATM 1972 O HOH A 658 32.619 16.909 10.029 1.00 0.00 O -HETATM 1973 H1 HOH A 658 32.192 17.762 10.105 1.00 0.00 H -HETATM 1974 H2 HOH A 658 33.250 16.891 10.746 1.00 0.00 H -HETATM 1975 O HOH A 659 44.394 9.465 31.936 1.00 0.00 O -HETATM 1976 H1 HOH A 659 43.613 9.755 32.407 1.00 0.00 H -HETATM 1977 H2 HOH A 659 45.102 9.537 32.573 1.00 0.00 H -HETATM 1978 O HOH A 660 16.446 17.280 2.835 1.00 0.00 O -HETATM 1979 H1 HOH A 660 15.508 17.470 2.838 1.00 0.00 H -HETATM 1980 H2 HOH A 660 16.847 18.030 3.272 1.00 0.00 H -HETATM 1981 O HOH A 661 43.675 22.346 10.713 1.00 0.00 O -HETATM 1982 H1 HOH A 661 43.911 22.137 11.617 1.00 0.00 H -HETATM 1983 H2 HOH A 661 43.199 23.172 10.772 1.00 0.00 H -HETATM 1984 O HOH A 662 34.447 23.706 7.240 1.00 0.00 O -HETATM 1985 H1 HOH A 662 33.821 23.356 6.606 1.00 0.00 H -HETATM 1986 H2 HOH A 662 34.699 24.557 6.886 1.00 0.00 H -HETATM 1987 O HOH A 663 19.789 42.639 9.762 1.00 0.00 O -HETATM 1988 H1 HOH A 663 19.425 43.377 9.272 1.00 0.00 H -HETATM 1989 H2 HOH A 663 19.173 41.923 9.614 1.00 0.00 H -HETATM 1990 O HOH A 664 41.258 30.412 1.062 1.00 0.00 O -HETATM 1991 H1 HOH A 664 41.181 29.458 1.078 1.00 0.00 H -HETATM 1992 H2 HOH A 664 40.506 30.707 0.553 1.00 0.00 H -HETATM 1993 O HOH A 665 14.100 23.114 1.638 1.00 0.00 O -HETATM 1994 H1 HOH A 665 14.346 23.584 0.841 1.00 0.00 H -HETATM 1995 H2 HOH A 665 13.245 23.471 1.874 1.00 0.00 H -HETATM 1996 O HOH A 666 48.735 33.295 11.400 1.00 0.00 O -HETATM 1997 H1 HOH A 666 47.813 33.438 11.185 1.00 0.00 H -HETATM 1998 H2 HOH A 666 48.762 33.290 12.355 1.00 0.00 H -HETATM 1999 O HOH A 667 34.142 45.470 21.182 1.00 0.00 O -HETATM 2000 H1 HOH A 667 33.474 44.989 21.673 1.00 0.00 H -HETATM 2001 H2 HOH A 667 34.508 44.826 20.579 1.00 0.00 H -HETATM 2002 O HOH A 668 49.395 13.527 13.754 1.00 0.00 O -HETATM 2003 H1 HOH A 668 48.604 13.581 14.291 1.00 0.00 H -HETATM 2004 H2 HOH A 668 50.000 12.996 14.267 1.00 0.00 H -HETATM 2005 O HOH A 669 4.646 42.040 30.148 1.00 0.00 O -HETATM 2006 H1 HOH A 669 4.424 41.170 30.479 1.00 0.00 H -HETATM 2007 H2 HOH A 669 5.236 42.406 30.805 1.00 0.00 H -HETATM 2008 O HOH A 670 42.249 41.283 10.648 1.00 0.00 O -HETATM 2009 H1 HOH A 670 42.066 42.061 10.122 1.00 0.00 H -HETATM 2010 H2 HOH A 670 42.874 40.782 10.128 1.00 0.00 H -HETATM 2011 O HOH A 671 10.918 47.742 25.071 1.00 0.00 O -HETATM 2012 H1 HOH A 671 11.644 47.118 25.082 1.00 0.00 H -HETATM 2013 H2 HOH A 671 10.305 47.387 24.430 1.00 0.00 H -HETATM 2014 O HOH A 672 14.830 31.879 14.002 1.00 0.00 O -HETATM 2015 H1 HOH A 672 14.247 32.323 13.385 1.00 0.00 H -HETATM 2016 H2 HOH A 672 15.707 32.017 13.648 1.00 0.00 H -HETATM 2017 O HOH A 673 36.408 43.215 14.447 1.00 0.00 O -HETATM 2018 H1 HOH A 673 36.228 44.155 14.407 1.00 0.00 H -HETATM 2019 H2 HOH A 673 36.074 42.942 15.300 1.00 0.00 H -HETATM 2020 O HOH A 674 11.124 7.801 14.731 1.00 0.00 O -HETATM 2021 H1 HOH A 674 10.581 7.221 15.266 1.00 0.00 H -HETATM 2022 H2 HOH A 674 10.566 8.555 14.548 1.00 0.00 H -HETATM 2023 O HOH A 675 3.642 8.864 46.911 1.00 0.00 O -HETATM 2024 H1 HOH A 675 3.802 9.725 46.525 1.00 0.00 H -HETATM 2025 H2 HOH A 675 4.141 8.259 46.365 1.00 0.00 H -HETATM 2026 O HOH A 676 29.457 37.642 0.515 1.00 0.00 O -HETATM 2027 H1 HOH A 676 30.227 37.504 1.068 1.00 0.00 H -HETATM 2028 H2 HOH A 676 28.754 37.847 1.128 1.00 0.00 H -HETATM 2029 O HOH A 677 36.426 2.248 1.135 1.00 0.00 O -HETATM 2030 H1 HOH A 677 36.324 2.987 1.735 1.00 0.00 H -HETATM 2031 H2 HOH A 677 36.363 2.634 0.264 1.00 0.00 H -HETATM 2032 O HOH A 678 12.113 29.214 45.641 1.00 0.00 O -HETATM 2033 H1 HOH A 678 11.274 29.624 45.430 1.00 0.00 H -HETATM 2034 H2 HOH A 678 11.885 28.458 46.178 1.00 0.00 H -HETATM 2035 O HOH A 679 33.435 17.217 47.799 1.00 0.00 O -HETATM 2036 H1 HOH A 679 32.995 16.443 48.152 1.00 0.00 H -HETATM 2037 H2 HOH A 679 34.163 17.374 48.397 1.00 0.00 H -HETATM 2038 O HOH A 680 40.136 47.789 19.151 1.00 0.00 O -HETATM 2039 H1 HOH A 680 40.572 47.071 18.691 1.00 0.00 H -HETATM 2040 H2 HOH A 680 40.842 48.258 19.592 1.00 0.00 H -HETATM 2041 O HOH A 681 35.510 1.256 17.497 1.00 0.00 O -HETATM 2042 H1 HOH A 681 35.673 2.146 17.810 1.00 0.00 H -HETATM 2043 H2 HOH A 681 34.760 1.339 16.911 1.00 0.00 H -HETATM 2044 O HOH A 682 12.129 46.367 20.203 1.00 0.00 O -HETATM 2045 H1 HOH A 682 12.668 45.583 20.100 1.00 0.00 H -HETATM 2046 H2 HOH A 682 11.368 46.074 20.701 1.00 0.00 H -HETATM 2047 O HOH A 683 17.849 41.719 28.580 1.00 0.00 O -HETATM 2048 H1 HOH A 683 17.149 41.542 29.209 1.00 0.00 H -HETATM 2049 H2 HOH A 683 18.609 41.257 28.928 1.00 0.00 H -HETATM 2050 O HOH A 684 45.785 2.292 14.024 1.00 0.00 O -HETATM 2051 H1 HOH A 684 45.894 2.895 14.760 1.00 0.00 H -HETATM 2052 H2 HOH A 684 45.506 1.471 14.425 1.00 0.00 H -HETATM 2053 O HOH A 685 44.260 30.365 17.182 1.00 0.00 O -HETATM 2054 H1 HOH A 685 43.406 30.446 17.607 1.00 0.00 H -HETATM 2055 H2 HOH A 685 44.868 30.180 17.896 1.00 0.00 H -HETATM 2056 O HOH A 686 2.593 37.561 14.972 1.00 0.00 O -HETATM 2057 H1 HOH A 686 2.494 37.608 14.021 1.00 0.00 H -HETATM 2058 H2 HOH A 686 3.477 37.227 15.107 1.00 0.00 H -HETATM 2059 O HOH A 687 13.298 49.057 36.507 1.00 0.00 O -HETATM 2060 H1 HOH A 687 13.999 48.984 35.860 1.00 0.00 H -HETATM 2061 H2 HOH A 687 12.674 48.375 36.264 1.00 0.00 H -HETATM 2062 O HOH A 688 39.340 28.871 29.028 1.00 0.00 O -HETATM 2063 H1 HOH A 688 39.473 28.233 28.327 1.00 0.00 H -HETATM 2064 H2 HOH A 688 40.162 28.871 29.515 1.00 0.00 H -HETATM 2065 O HOH A 689 5.437 20.777 43.524 1.00 0.00 O -HETATM 2066 H1 HOH A 689 4.544 21.020 43.282 1.00 0.00 H -HETATM 2067 H2 HOH A 689 5.974 21.066 42.789 1.00 0.00 H -HETATM 2068 O HOH A 690 21.134 40.858 39.231 1.00 0.00 O -HETATM 2069 H1 HOH A 690 22.083 40.980 39.186 1.00 0.00 H -HETATM 2070 H2 HOH A 690 20.920 40.344 38.455 1.00 0.00 H -HETATM 2071 O HOH A 691 28.054 33.032 32.575 1.00 0.00 O -HETATM 2072 H1 HOH A 691 27.871 33.968 32.493 1.00 0.00 H -HETATM 2073 H2 HOH A 691 28.802 32.881 31.999 1.00 0.00 H -HETATM 2074 O HOH A 692 20.746 29.309 37.555 1.00 0.00 O -HETATM 2075 H1 HOH A 692 21.374 29.765 38.115 1.00 0.00 H -HETATM 2076 H2 HOH A 692 19.894 29.658 37.812 1.00 0.00 H -HETATM 2077 O HOH A 693 22.164 26.905 -0.023 1.00 0.00 O -HETATM 2078 H1 HOH A 693 22.214 26.092 0.481 1.00 0.00 H -HETATM 2079 H2 HOH A 693 22.882 27.440 0.311 1.00 0.00 H -HETATM 2080 O HOH A 694 1.390 1.849 21.138 1.00 0.00 O -HETATM 2081 H1 HOH A 694 2.310 1.925 21.394 1.00 0.00 H -HETATM 2082 H2 HOH A 694 1.203 2.658 20.666 1.00 0.00 H -HETATM 2083 O HOH A 695 8.995 15.955 1.329 1.00 0.00 O -HETATM 2084 H1 HOH A 695 8.206 16.224 1.799 1.00 0.00 H -HETATM 2085 H2 HOH A 695 9.471 16.768 1.170 1.00 0.00 H -HETATM 2086 O HOH A 696 45.806 23.015 6.976 1.00 0.00 O -HETATM 2087 H1 HOH A 696 45.235 23.450 6.342 1.00 0.00 H -HETATM 2088 H2 HOH A 696 45.212 22.526 7.541 1.00 0.00 H -HETATM 2089 O HOH A 697 48.670 2.953 0.673 1.00 0.00 O -HETATM 2090 H1 HOH A 697 47.968 2.824 0.036 1.00 0.00 H -HETATM 2091 H2 HOH A 697 49.041 3.806 0.455 1.00 0.00 H -HETATM 2092 O HOH A 698 44.944 37.743 46.113 1.00 0.00 O -HETATM 2093 H1 HOH A 698 44.381 36.983 46.260 1.00 0.00 H -HETATM 2094 H2 HOH A 698 45.475 37.808 46.904 1.00 0.00 H -HETATM 2095 O HOH A 699 12.933 37.517 46.487 1.00 0.00 O -HETATM 2096 H1 HOH A 699 12.997 38.367 46.052 1.00 0.00 H -HETATM 2097 H2 HOH A 699 12.866 37.726 47.417 1.00 0.00 H -HETATM 2098 O HOH A 700 5.759 9.682 12.948 1.00 0.00 O -HETATM 2099 H1 HOH A 700 5.645 8.740 12.819 1.00 0.00 H -HETATM 2100 H2 HOH A 700 5.029 10.080 12.477 1.00 0.00 H -HETATM 2101 O HOH A 701 39.652 7.766 7.707 1.00 0.00 O -HETATM 2102 H1 HOH A 701 40.297 7.447 7.075 1.00 0.00 H -HETATM 2103 H2 HOH A 701 38.814 7.441 7.382 1.00 0.00 H -HETATM 2104 O HOH A 702 39.882 8.929 20.645 1.00 0.00 O -HETATM 2105 H1 HOH A 702 40.451 9.698 20.643 1.00 0.00 H -HETATM 2106 H2 HOH A 702 39.332 9.033 19.871 1.00 0.00 H -HETATM 2107 O HOH A 703 39.042 48.120 30.826 1.00 0.00 O -HETATM 2108 H1 HOH A 703 39.528 47.462 31.324 1.00 0.00 H -HETATM 2109 H2 HOH A 703 39.689 48.506 30.239 1.00 0.00 H -HETATM 2110 O HOH A 704 44.162 29.503 14.244 1.00 0.00 O -HETATM 2111 H1 HOH A 704 43.396 28.946 14.105 1.00 0.00 H -HETATM 2112 H2 HOH A 704 44.341 29.437 15.180 1.00 0.00 H -HETATM 2113 O HOH A 705 31.796 2.870 11.342 1.00 0.00 O -HETATM 2114 H1 HOH A 705 31.765 1.914 11.321 1.00 0.00 H -HETATM 2115 H2 HOH A 705 31.310 3.111 12.128 1.00 0.00 H -HETATM 2116 O HOH A 706 9.025 43.826 25.656 1.00 0.00 O -HETATM 2117 H1 HOH A 706 9.229 43.897 26.589 1.00 0.00 H -HETATM 2118 H2 HOH A 706 8.389 44.520 25.494 1.00 0.00 H -HETATM 2119 O HOH A 707 49.995 32.335 45.900 1.00 0.00 O -HETATM 2120 H1 HOH A 707 49.798 33.247 46.114 1.00 0.00 H -HETATM 2121 H2 HOH A 707 49.765 31.847 46.689 1.00 0.00 H -HETATM 2122 O HOH A 708 31.609 36.653 45.847 1.00 0.00 O -HETATM 2123 H1 HOH A 708 31.496 36.576 46.795 1.00 0.00 H -HETATM 2124 H2 HOH A 708 30.999 37.342 45.588 1.00 0.00 H -HETATM 2125 O HOH A 709 49.993 37.560 44.753 1.00 0.00 O -HETATM 2126 H1 HOH A 709 49.623 37.816 45.598 1.00 0.00 H -HETATM 2127 H2 HOH A 709 49.802 36.627 44.679 1.00 0.00 H -HETATM 2128 O HOH A 710 48.477 23.282 29.410 1.00 0.00 O -HETATM 2129 H1 HOH A 710 48.121 23.246 28.522 1.00 0.00 H -HETATM 2130 H2 HOH A 710 48.112 22.516 29.848 1.00 0.00 H -HETATM 2131 O HOH A 711 19.313 33.898 13.779 1.00 0.00 O -HETATM 2132 H1 HOH A 711 19.940 34.500 14.181 1.00 0.00 H -HETATM 2133 H2 HOH A 711 18.628 34.463 13.426 1.00 0.00 H -HETATM 2134 O HOH A 712 0.916 28.309 27.775 1.00 0.00 O -HETATM 2135 H1 HOH A 712 0.195 28.585 27.209 1.00 0.00 H -HETATM 2136 H2 HOH A 712 1.699 28.663 27.358 1.00 0.00 H -HETATM 2137 O HOH A 713 46.073 0.270 45.689 1.00 0.00 O -HETATM 2138 H1 HOH A 713 46.796 0.140 45.075 1.00 0.00 H -HETATM 2139 H2 HOH A 713 46.491 0.341 46.545 1.00 0.00 H -HETATM 2140 O HOH A 714 33.502 16.407 34.473 1.00 0.00 O -HETATM 2141 H1 HOH A 714 32.762 16.998 34.336 1.00 0.00 H -HETATM 2142 H2 HOH A 714 33.111 15.608 34.824 1.00 0.00 H -HETATM 2143 O HOH A 715 37.744 48.653 19.725 1.00 0.00 O -HETATM 2144 H1 HOH A 715 37.757 47.704 19.851 1.00 0.00 H -HETATM 2145 H2 HOH A 715 37.379 48.776 18.851 1.00 0.00 H -HETATM 2146 O HOH A 716 43.778 26.954 8.389 1.00 0.00 O -HETATM 2147 H1 HOH A 716 43.308 26.270 8.867 1.00 0.00 H -HETATM 2148 H2 HOH A 716 44.389 27.318 9.027 1.00 0.00 H -HETATM 2149 O HOH A 717 14.459 15.926 17.768 1.00 0.00 O -HETATM 2150 H1 HOH A 717 13.685 16.233 17.294 1.00 0.00 H -HETATM 2151 H2 HOH A 717 15.186 16.408 17.379 1.00 0.00 H -HETATM 2152 O HOH A 718 41.233 4.813 37.109 1.00 0.00 O -HETATM 2153 H1 HOH A 718 41.053 5.561 36.540 1.00 0.00 H -HETATM 2154 H2 HOH A 718 42.086 4.491 36.823 1.00 0.00 H -HETATM 2155 O HOH A 719 8.999 41.126 44.282 1.00 0.00 O -HETATM 2156 H1 HOH A 719 9.135 41.846 44.897 1.00 0.00 H -HETATM 2157 H2 HOH A 719 8.255 40.643 44.635 1.00 0.00 H -HETATM 2158 O HOH A 720 48.749 41.768 39.496 1.00 0.00 O -HETATM 2159 H1 HOH A 720 48.447 41.723 40.403 1.00 0.00 H -HETATM 2160 H2 HOH A 720 48.016 41.437 38.981 1.00 0.00 H -HETATM 2161 O HOH A 721 27.472 47.130 46.836 1.00 0.00 O -HETATM 2162 H1 HOH A 721 27.389 46.873 47.755 1.00 0.00 H -HETATM 2163 H2 HOH A 721 27.625 46.311 46.369 1.00 0.00 H -HETATM 2164 O HOH A 722 17.579 14.773 32.164 1.00 0.00 O -HETATM 2165 H1 HOH A 722 18.198 15.151 32.790 1.00 0.00 H -HETATM 2166 H2 HOH A 722 17.338 15.501 31.594 1.00 0.00 H -HETATM 2167 O HOH A 723 41.820 4.168 45.855 1.00 0.00 O -HETATM 2168 H1 HOH A 723 41.878 4.123 46.809 1.00 0.00 H -HETATM 2169 H2 HOH A 723 41.965 5.090 45.647 1.00 0.00 H -HETATM 2170 O HOH A 724 20.008 26.275 34.315 1.00 0.00 O -HETATM 2171 H1 HOH A 724 20.760 26.061 34.867 1.00 0.00 H -HETATM 2172 H2 HOH A 724 20.207 27.139 33.959 1.00 0.00 H -HETATM 2173 O HOH A 725 18.305 11.773 32.788 1.00 0.00 O -HETATM 2174 H1 HOH A 725 18.084 11.292 33.586 1.00 0.00 H -HETATM 2175 H2 HOH A 725 19.187 12.106 32.943 1.00 0.00 H -HETATM 2176 O HOH A 726 12.355 47.687 30.524 1.00 0.00 O -HETATM 2177 H1 HOH A 726 12.415 48.450 31.100 1.00 0.00 H -HETATM 2178 H2 HOH A 726 11.782 47.966 29.812 1.00 0.00 H -HETATM 2179 O HOH A 727 17.088 5.550 3.148 1.00 0.00 O -HETATM 2180 H1 HOH A 727 16.904 6.486 3.233 1.00 0.00 H -HETATM 2181 H2 HOH A 727 17.342 5.274 4.027 1.00 0.00 H -HETATM 2182 O HOH A 728 1.148 21.615 43.500 1.00 0.00 O -HETATM 2183 H1 HOH A 728 2.051 21.742 43.210 1.00 0.00 H -HETATM 2184 H2 HOH A 728 0.702 21.238 42.743 1.00 0.00 H -HETATM 2185 O HOH A 729 4.538 13.083 46.799 1.00 0.00 O -HETATM 2186 H1 HOH A 729 3.954 12.907 46.061 1.00 0.00 H -HETATM 2187 H2 HOH A 729 4.522 12.279 47.316 1.00 0.00 H -HETATM 2188 O HOH A 730 32.061 36.172 9.879 1.00 0.00 O -HETATM 2189 H1 HOH A 730 32.704 36.761 9.484 1.00 0.00 H -HETATM 2190 H2 HOH A 730 32.309 35.302 9.573 1.00 0.00 H -HETATM 2191 O HOH A 731 38.527 36.455 13.944 1.00 0.00 O -HETATM 2192 H1 HOH A 731 39.473 36.477 13.804 1.00 0.00 H -HETATM 2193 H2 HOH A 731 38.190 37.190 13.435 1.00 0.00 H -HETATM 2194 O HOH A 732 30.308 31.432 37.421 1.00 0.00 O -HETATM 2195 H1 HOH A 732 30.323 32.287 37.853 1.00 0.00 H -HETATM 2196 H2 HOH A 732 29.439 31.083 37.605 1.00 0.00 H -HETATM 2197 O HOH A 733 41.130 31.712 35.138 1.00 0.00 O -HETATM 2198 H1 HOH A 733 41.730 31.286 35.751 1.00 0.00 H -HETATM 2199 H2 HOH A 733 41.697 32.083 34.465 1.00 0.00 H -HETATM 2200 O HOH A 734 40.599 42.231 15.884 1.00 0.00 O -HETATM 2201 H1 HOH A 734 40.236 41.346 15.839 1.00 0.00 H -HETATM 2202 H2 HOH A 734 41.218 42.202 16.611 1.00 0.00 H -HETATM 2203 O HOH A 735 41.181 9.986 34.642 1.00 0.00 O -HETATM 2204 H1 HOH A 735 41.053 9.250 35.240 1.00 0.00 H -HETATM 2205 H2 HOH A 735 42.033 10.346 34.881 1.00 0.00 H -HETATM 2206 O HOH A 736 19.262 10.420 15.110 1.00 0.00 O -HETATM 2207 H1 HOH A 736 18.321 10.593 15.072 1.00 0.00 H -HETATM 2208 H2 HOH A 736 19.634 10.953 14.410 1.00 0.00 H -HETATM 2209 O HOH A 737 3.639 7.841 49.619 1.00 0.00 O -HETATM 2210 H1 HOH A 737 3.107 8.542 49.242 1.00 0.00 H -HETATM 2211 H2 HOH A 737 3.061 7.081 49.635 1.00 0.00 H -HETATM 2212 O HOH A 738 40.257 22.642 27.615 1.00 0.00 O -HETATM 2213 H1 HOH A 738 39.933 22.054 28.298 1.00 0.00 H -HETATM 2214 H2 HOH A 738 39.878 23.492 27.828 1.00 0.00 H -HETATM 2215 O HOH A 739 44.675 40.151 31.329 1.00 0.00 O -HETATM 2216 H1 HOH A 739 44.528 40.877 30.723 1.00 0.00 H -HETATM 2217 H2 HOH A 739 45.341 39.613 30.906 1.00 0.00 H -HETATM 2218 O HOH A 740 1.095 5.808 29.999 1.00 0.00 O -HETATM 2219 H1 HOH A 740 1.880 6.300 30.244 1.00 0.00 H -HETATM 2220 H2 HOH A 740 0.367 6.359 30.281 1.00 0.00 H -HETATM 2221 O HOH A 741 25.737 11.787 32.253 1.00 0.00 O -HETATM 2222 H1 HOH A 741 25.360 12.083 31.424 1.00 0.00 H -HETATM 2223 H2 HOH A 741 26.678 11.920 32.152 1.00 0.00 H -HETATM 2224 O HOH A 742 22.313 7.993 30.512 1.00 0.00 O -HETATM 2225 H1 HOH A 742 23.077 7.447 30.701 1.00 0.00 H -HETATM 2226 H2 HOH A 742 22.155 8.475 31.322 1.00 0.00 H -HETATM 2227 O HOH A 743 37.368 27.126 40.997 1.00 0.00 O -HETATM 2228 H1 HOH A 743 37.213 27.505 40.131 1.00 0.00 H -HETATM 2229 H2 HOH A 743 36.683 27.498 41.549 1.00 0.00 H -HETATM 2230 O HOH A 744 6.312 35.029 13.696 1.00 0.00 O -HETATM 2231 H1 HOH A 744 5.676 34.390 13.372 1.00 0.00 H -HETATM 2232 H2 HOH A 744 6.191 35.031 14.643 1.00 0.00 H -HETATM 2233 O HOH A 745 8.069 11.443 24.316 1.00 0.00 O -HETATM 2234 H1 HOH A 745 7.546 10.730 24.685 1.00 0.00 H -HETATM 2235 H2 HOH A 745 8.904 11.038 24.090 1.00 0.00 H -HETATM 2236 O HOH A 746 43.433 22.032 37.973 1.00 0.00 O -HETATM 2237 H1 HOH A 746 42.798 21.337 38.146 1.00 0.00 H -HETATM 2238 H2 HOH A 746 42.929 22.717 37.537 1.00 0.00 H -HETATM 2239 O HOH A 747 8.734 8.072 34.721 1.00 0.00 O -HETATM 2240 H1 HOH A 747 8.860 8.782 34.090 1.00 0.00 H -HETATM 2241 H2 HOH A 747 9.428 7.447 34.522 1.00 0.00 H -HETATM 2242 O HOH A 748 3.587 44.151 47.569 1.00 0.00 O -HETATM 2243 H1 HOH A 748 3.093 44.805 47.074 1.00 0.00 H -HETATM 2244 H2 HOH A 748 2.920 43.620 48.000 1.00 0.00 H -HETATM 2245 O HOH A 749 42.549 24.984 22.501 1.00 0.00 O -HETATM 2246 H1 HOH A 749 41.697 24.837 22.913 1.00 0.00 H -HETATM 2247 H2 HOH A 749 43.116 24.310 22.871 1.00 0.00 H -HETATM 2248 O HOH A 750 3.746 7.573 41.349 1.00 0.00 O -HETATM 2249 H1 HOH A 750 2.799 7.703 41.306 1.00 0.00 H -HETATM 2250 H2 HOH A 750 3.863 6.851 41.964 1.00 0.00 H -HETATM 2251 O HOH A 751 42.713 33.122 46.818 1.00 0.00 O -HETATM 2252 H1 HOH A 751 43.509 33.150 47.349 1.00 0.00 H -HETATM 2253 H2 HOH A 751 42.569 34.028 46.551 1.00 0.00 H -HETATM 2254 O HOH A 752 44.296 19.826 5.417 1.00 0.00 O -HETATM 2255 H1 HOH A 752 43.853 20.639 5.660 1.00 0.00 H -HETATM 2256 H2 HOH A 752 43.624 19.306 4.979 1.00 0.00 H -HETATM 2257 O HOH A 753 39.198 1.703 4.425 1.00 0.00 O -HETATM 2258 H1 HOH A 753 39.720 1.728 5.228 1.00 0.00 H -HETATM 2259 H2 HOH A 753 38.579 2.424 4.518 1.00 0.00 H -HETATM 2260 O HOH A 754 37.647 19.930 28.224 1.00 0.00 O -HETATM 2261 H1 HOH A 754 38.250 19.374 27.731 1.00 0.00 H -HETATM 2262 H2 HOH A 754 37.103 20.347 27.558 1.00 0.00 H -HETATM 2263 O HOH A 755 24.846 6.093 15.324 1.00 0.00 O -HETATM 2264 H1 HOH A 755 24.338 5.350 15.650 1.00 0.00 H -HETATM 2265 H2 HOH A 755 25.688 6.024 15.769 1.00 0.00 H -HETATM 2266 O HOH A 756 21.785 9.006 39.563 1.00 0.00 O -HETATM 2267 H1 HOH A 756 22.397 8.626 38.932 1.00 0.00 H -HETATM 2268 H2 HOH A 756 20.920 8.769 39.233 1.00 0.00 H -HETATM 2269 O HOH A 757 3.785 34.422 16.587 1.00 0.00 O -HETATM 2270 H1 HOH A 757 3.163 34.072 15.948 1.00 0.00 H -HETATM 2271 H2 HOH A 757 4.618 34.011 16.362 1.00 0.00 H -HETATM 2272 O HOH A 758 23.242 28.769 43.391 1.00 0.00 O -HETATM 2273 H1 HOH A 758 22.861 28.756 44.269 1.00 0.00 H -HETATM 2274 H2 HOH A 758 23.233 29.690 43.137 1.00 0.00 H -HETATM 2275 O HOH A 759 14.099 15.526 6.194 1.00 0.00 O -HETATM 2276 H1 HOH A 759 15.000 15.457 6.512 1.00 0.00 H -HETATM 2277 H2 HOH A 759 13.854 14.632 5.966 1.00 0.00 H -HETATM 2278 O HOH A 760 7.070 26.881 10.724 1.00 0.00 O -HETATM 2279 H1 HOH A 760 7.067 27.126 9.798 1.00 0.00 H -HETATM 2280 H2 HOH A 760 7.882 26.392 10.842 1.00 0.00 H -HETATM 2281 O HOH A 761 29.994 22.484 46.453 1.00 0.00 O -HETATM 2282 H1 HOH A 761 30.185 23.377 46.741 1.00 0.00 H -HETATM 2283 H2 HOH A 761 30.068 21.954 47.245 1.00 0.00 H -HETATM 2284 O HOH A 762 14.774 11.032 0.627 1.00 0.00 O -HETATM 2285 H1 HOH A 762 15.688 11.271 0.475 1.00 0.00 H -HETATM 2286 H2 HOH A 762 14.647 10.230 0.124 1.00 0.00 H -HETATM 2287 O HOH A 763 22.597 6.120 34.268 1.00 0.00 O -HETATM 2288 H1 HOH A 763 21.990 5.936 34.986 1.00 0.00 H -HETATM 2289 H2 HOH A 763 23.464 6.059 34.664 1.00 0.00 H -HETATM 2290 O HOH A 764 39.941 28.839 40.629 1.00 0.00 O -HETATM 2291 H1 HOH A 764 39.999 28.743 41.579 1.00 0.00 H -HETATM 2292 H2 HOH A 764 39.624 29.729 40.494 1.00 0.00 H -HETATM 2293 O HOH A 765 35.552 39.265 46.701 1.00 0.00 O -HETATM 2294 H1 HOH A 765 34.769 39.454 47.218 1.00 0.00 H -HETATM 2295 H2 HOH A 765 35.984 38.554 47.169 1.00 0.00 H -HETATM 2296 O HOH A 766 20.728 39.373 31.026 1.00 0.00 O -HETATM 2297 H1 HOH A 766 20.048 39.977 30.727 1.00 0.00 H -HETATM 2298 H2 HOH A 766 21.489 39.581 30.487 1.00 0.00 H -HETATM 2299 O HOH A 767 6.891 2.215 36.256 1.00 0.00 O -HETATM 2300 H1 HOH A 767 6.018 1.873 36.451 1.00 0.00 H -HETATM 2301 H2 HOH A 767 6.926 3.057 36.704 1.00 0.00 H -HETATM 2302 O HOH A 768 38.639 18.167 31.458 1.00 0.00 O -HETATM 2303 H1 HOH A 768 38.651 17.546 32.187 1.00 0.00 H -HETATM 2304 H2 HOH A 768 39.290 17.830 30.844 1.00 0.00 H -HETATM 2305 O HOH A 769 20.167 23.398 32.250 1.00 0.00 O -HETATM 2306 H1 HOH A 769 20.022 22.914 33.064 1.00 0.00 H -HETATM 2307 H2 HOH A 769 20.654 22.793 31.693 1.00 0.00 H -HETATM 2308 O HOH A 770 31.153 16.124 22.638 1.00 0.00 O -HETATM 2309 H1 HOH A 770 32.050 16.180 22.309 1.00 0.00 H -HETATM 2310 H2 HOH A 770 31.104 16.791 23.320 1.00 0.00 H -HETATM 2311 O HOH A 771 28.195 19.364 10.687 1.00 0.00 O -HETATM 2312 H1 HOH A 771 27.311 19.002 10.624 1.00 0.00 H -HETATM 2313 H2 HOH A 771 28.772 18.621 10.524 1.00 0.00 H -HETATM 2314 O HOH A 772 31.712 40.095 40.571 1.00 0.00 O -HETATM 2315 H1 HOH A 772 32.197 40.167 41.393 1.00 0.00 H -HETATM 2316 H2 HOH A 772 31.290 39.239 40.613 1.00 0.00 H -HETATM 2317 O HOH A 773 24.176 4.257 39.791 1.00 0.00 O -HETATM 2318 H1 HOH A 773 24.589 3.707 40.457 1.00 0.00 H -HETATM 2319 H2 HOH A 773 23.507 4.749 40.264 1.00 0.00 H -HETATM 2320 O HOH A 774 49.291 37.439 18.696 1.00 0.00 O -HETATM 2321 H1 HOH A 774 48.578 37.843 19.190 1.00 0.00 H -HETATM 2322 H2 HOH A 774 49.080 36.507 18.686 1.00 0.00 H -HETATM 2323 O HOH A 775 25.648 7.985 2.159 1.00 0.00 O -HETATM 2324 H1 HOH A 775 25.148 7.251 1.799 1.00 0.00 H -HETATM 2325 H2 HOH A 775 25.651 8.639 1.463 1.00 0.00 H -HETATM 2326 O HOH A 776 48.633 47.040 49.497 1.00 0.00 O -HETATM 2327 H1 HOH A 776 48.026 47.462 48.888 1.00 0.00 H -HETATM 2328 H2 HOH A 776 48.692 46.137 49.192 1.00 0.00 H -HETATM 2329 O HOH A 777 10.287 26.298 44.804 1.00 0.00 O -HETATM 2330 H1 HOH A 777 11.053 26.864 44.708 1.00 0.00 H -HETATM 2331 H2 HOH A 777 9.563 26.808 44.444 1.00 0.00 H -HETATM 2332 O HOH A 778 24.342 7.056 27.777 1.00 0.00 O -HETATM 2333 H1 HOH A 778 24.951 6.702 27.128 1.00 0.00 H -HETATM 2334 H2 HOH A 778 23.511 6.623 27.590 1.00 0.00 H -HETATM 2335 O HOH A 779 38.086 25.075 46.092 1.00 0.00 O -HETATM 2336 H1 HOH A 779 37.895 25.681 46.809 1.00 0.00 H -HETATM 2337 H2 HOH A 779 37.689 25.478 45.322 1.00 0.00 H -HETATM 2338 O HOH A 780 14.670 25.725 18.637 1.00 0.00 O -HETATM 2339 H1 HOH A 780 14.660 26.394 17.952 1.00 0.00 H -HETATM 2340 H2 HOH A 780 15.403 25.157 18.409 1.00 0.00 H -HETATM 2341 O HOH A 781 7.746 36.226 42.015 1.00 0.00 O -HETATM 2342 H1 HOH A 781 8.013 36.177 41.097 1.00 0.00 H -HETATM 2343 H2 HOH A 781 7.696 37.162 42.202 1.00 0.00 H -HETATM 2344 O HOH A 782 30.020 36.058 20.388 1.00 0.00 O -HETATM 2345 H1 HOH A 782 30.303 36.787 19.836 1.00 0.00 H -HETATM 2346 H2 HOH A 782 30.812 35.775 20.841 1.00 0.00 H -HETATM 2347 O HOH A 783 49.482 35.565 14.362 1.00 0.00 O -HETATM 2348 H1 HOH A 783 48.666 35.545 14.861 1.00 0.00 H -HETATM 2349 H2 HOH A 783 50.000 34.844 14.717 1.00 0.00 H -HETATM 2350 O HOH A 784 24.885 30.962 25.217 1.00 0.00 O -HETATM 2351 H1 HOH A 784 24.459 31.227 26.032 1.00 0.00 H -HETATM 2352 H2 HOH A 784 25.488 30.268 25.474 1.00 0.00 H -HETATM 2353 O HOH A 785 44.056 19.123 20.445 1.00 0.00 O -HETATM 2354 H1 HOH A 785 44.269 19.965 20.041 1.00 0.00 H -HETATM 2355 H2 HOH A 785 44.162 19.272 21.383 1.00 0.00 H -HETATM 2356 O HOH A 786 3.635 19.810 30.958 1.00 0.00 O -HETATM 2357 H1 HOH A 786 4.078 19.157 31.500 1.00 0.00 H -HETATM 2358 H2 HOH A 786 2.825 19.385 30.682 1.00 0.00 H -HETATM 2359 O HOH A 787 42.030 49.021 9.716 1.00 0.00 O -HETATM 2360 H1 HOH A 787 41.244 49.512 9.477 1.00 0.00 H -HETATM 2361 H2 HOH A 787 42.755 49.600 9.488 1.00 0.00 H -HETATM 2362 O HOH A 788 42.792 20.505 25.915 1.00 0.00 O -HETATM 2363 H1 HOH A 788 41.954 20.135 25.636 1.00 0.00 H -HETATM 2364 H2 HOH A 788 42.673 21.451 25.847 1.00 0.00 H -HETATM 2365 O HOH A 789 1.698 37.965 18.026 1.00 0.00 O -HETATM 2366 H1 HOH A 789 1.125 37.627 17.338 1.00 0.00 H -HETATM 2367 H2 HOH A 789 1.959 38.831 17.719 1.00 0.00 H -HETATM 2368 O HOH A 790 19.801 45.575 5.682 1.00 0.00 O -HETATM 2369 H1 HOH A 790 19.263 46.315 5.964 1.00 0.00 H -HETATM 2370 H2 HOH A 790 19.443 44.823 6.151 1.00 0.00 H -HETATM 2371 O HOH A 791 10.954 13.451 12.536 1.00 0.00 O -HETATM 2372 H1 HOH A 791 10.414 14.132 12.938 1.00 0.00 H -HETATM 2373 H2 HOH A 791 10.379 12.691 12.473 1.00 0.00 H -HETATM 2374 O HOH A 792 32.430 17.781 44.103 1.00 0.00 O -HETATM 2375 H1 HOH A 792 31.671 17.325 44.467 1.00 0.00 H -HETATM 2376 H2 HOH A 792 32.060 18.515 43.615 1.00 0.00 H -HETATM 2377 O HOH A 793 19.077 37.941 11.675 1.00 0.00 O -HETATM 2378 H1 HOH A 793 20.016 38.106 11.588 1.00 0.00 H -HETATM 2379 H2 HOH A 793 18.746 38.685 12.173 1.00 0.00 H -HETATM 2380 O HOH A 794 6.145 9.037 43.707 1.00 0.00 O -HETATM 2381 H1 HOH A 794 6.933 9.384 44.126 1.00 0.00 H -HETATM 2382 H2 HOH A 794 6.106 8.124 43.985 1.00 0.00 H -HETATM 2383 O HOH A 795 7.862 46.917 3.159 1.00 0.00 O -HETATM 2384 H1 HOH A 795 7.584 47.651 3.708 1.00 0.00 H -HETATM 2385 H2 HOH A 795 7.047 46.511 2.870 1.00 0.00 H -HETATM 2386 O HOH A 796 25.993 3.899 17.079 1.00 0.00 O -HETATM 2387 H1 HOH A 796 25.214 3.508 17.475 1.00 0.00 H -HETATM 2388 H2 HOH A 796 26.565 4.101 17.818 1.00 0.00 H -HETATM 2389 O HOH A 797 21.937 17.340 31.384 1.00 0.00 O -HETATM 2390 H1 HOH A 797 22.461 17.643 32.126 1.00 0.00 H -HETATM 2391 H2 HOH A 797 21.046 17.617 31.588 1.00 0.00 H -HETATM 2392 O HOH A 798 34.981 35.106 3.891 1.00 0.00 O -HETATM 2393 H1 HOH A 798 34.783 34.312 3.396 1.00 0.00 H -HETATM 2394 H2 HOH A 798 34.724 35.822 3.313 1.00 0.00 H -HETATM 2395 O HOH A 799 46.967 32.764 42.668 1.00 0.00 O -HETATM 2396 H1 HOH A 799 46.752 32.303 41.857 1.00 0.00 H -HETATM 2397 H2 HOH A 799 46.270 33.409 42.771 1.00 0.00 H -HETATM 2398 O HOH A 800 39.012 13.461 7.096 1.00 0.00 O -HETATM 2399 H1 HOH A 800 38.509 12.686 6.844 1.00 0.00 H -HETATM 2400 H2 HOH A 800 39.810 13.411 6.573 1.00 0.00 H -HETATM 2401 O HOH A 801 8.203 30.704 20.373 1.00 0.00 O -HETATM 2402 H1 HOH A 801 7.859 30.020 20.948 1.00 0.00 H -HETATM 2403 H2 HOH A 801 7.495 31.342 20.305 1.00 0.00 H -HETATM 2404 O HOH A 802 46.303 38.507 8.775 1.00 0.00 O -HETATM 2405 H1 HOH A 802 46.516 39.370 9.131 1.00 0.00 H -HETATM 2406 H2 HOH A 802 45.685 38.684 8.068 1.00 0.00 H -HETATM 2407 O HOH A 803 36.402 30.233 19.257 1.00 0.00 O -HETATM 2408 H1 HOH A 803 35.497 29.956 19.402 1.00 0.00 H -HETATM 2409 H2 HOH A 803 36.929 29.603 19.744 1.00 0.00 H -HETATM 2410 O HOH A 804 12.414 43.206 3.052 1.00 0.00 O -HETATM 2411 H1 HOH A 804 13.127 42.588 3.217 1.00 0.00 H -HETATM 2412 H2 HOH A 804 12.525 43.464 2.139 1.00 0.00 H -HETATM 2413 O HOH A 805 40.054 39.016 43.847 1.00 0.00 O -HETATM 2414 H1 HOH A 805 40.785 39.138 44.454 1.00 0.00 H -HETATM 2415 H2 HOH A 805 39.513 39.795 43.962 1.00 0.00 H -HETATM 2416 O HOH A 806 39.828 43.519 28.902 1.00 0.00 O -HETATM 2417 H1 HOH A 806 40.180 44.405 28.985 1.00 0.00 H -HETATM 2418 H2 HOH A 806 38.894 43.643 28.743 1.00 0.00 H -HETATM 2419 O HOH A 807 27.807 1.027 3.088 1.00 0.00 O -HETATM 2420 H1 HOH A 807 27.855 0.170 3.513 1.00 0.00 H -HETATM 2421 H2 HOH A 807 28.665 1.144 2.684 1.00 0.00 H -HETATM 2422 O HOH A 808 20.718 27.039 26.802 1.00 0.00 O -HETATM 2423 H1 HOH A 808 21.266 27.701 26.379 1.00 0.00 H -HETATM 2424 H2 HOH A 808 21.024 26.208 26.444 1.00 0.00 H -HETATM 2425 O HOH A 809 15.864 3.982 44.207 1.00 0.00 O -HETATM 2426 H1 HOH A 809 16.666 4.250 44.656 1.00 0.00 H -HETATM 2427 H2 HOH A 809 15.227 3.855 44.907 1.00 0.00 H -HETATM 2428 O HOH A 810 7.489 26.389 48.726 1.00 0.00 O -HETATM 2429 H1 HOH A 810 7.305 26.814 49.564 1.00 0.00 H -HETATM 2430 H2 HOH A 810 7.331 25.461 48.885 1.00 0.00 H -HETATM 2431 O HOH A 811 38.241 14.369 23.454 1.00 0.00 O -HETATM 2432 H1 HOH A 811 38.852 13.886 22.898 1.00 0.00 H -HETATM 2433 H2 HOH A 811 38.199 15.241 23.065 1.00 0.00 H -HETATM 2434 O HOH A 812 28.542 38.933 21.683 1.00 0.00 O -HETATM 2435 H1 HOH A 812 28.048 39.060 22.493 1.00 0.00 H -HETATM 2436 H2 HOH A 812 29.316 39.485 21.782 1.00 0.00 H -HETATM 2437 O HOH A 813 44.943 18.926 0.212 1.00 0.00 O -HETATM 2438 H1 HOH A 813 44.739 19.857 0.297 1.00 0.00 H -HETATM 2439 H2 HOH A 813 45.644 18.773 0.843 1.00 0.00 H -HETATM 2440 O HOH A 814 11.270 40.986 6.911 1.00 0.00 O -HETATM 2441 H1 HOH A 814 11.969 40.990 7.565 1.00 0.00 H -HETATM 2442 H2 HOH A 814 10.624 41.605 7.244 1.00 0.00 H -HETATM 2443 O HOH A 815 0.590 15.218 25.155 1.00 0.00 O -HETATM 2444 H1 HOH A 815 0.586 14.633 24.397 1.00 0.00 H -HETATM 2445 H2 HOH A 815 1.053 15.998 24.856 1.00 0.00 H -HETATM 2446 O HOH A 816 44.299 5.399 25.542 1.00 0.00 O -HETATM 2447 H1 HOH A 816 45.187 5.244 25.219 1.00 0.00 H -HETATM 2448 H2 HOH A 816 43.764 4.738 25.105 1.00 0.00 H -HETATM 2449 O HOH A 817 46.748 11.887 23.908 1.00 0.00 O -HETATM 2450 H1 HOH A 817 46.952 12.381 23.113 1.00 0.00 H -HETATM 2451 H2 HOH A 817 46.835 10.971 23.652 1.00 0.00 H -HETATM 2452 O HOH A 818 20.090 11.905 39.445 1.00 0.00 O -HETATM 2453 H1 HOH A 818 19.747 12.290 40.252 1.00 0.00 H -HETATM 2454 H2 HOH A 818 20.958 12.292 39.343 1.00 0.00 H -HETATM 2455 O HOH A 819 9.652 29.609 18.326 1.00 0.00 O -HETATM 2456 H1 HOH A 819 10.596 29.760 18.373 1.00 0.00 H -HETATM 2457 H2 HOH A 819 9.458 29.055 19.081 1.00 0.00 H -HETATM 2458 O HOH A 820 26.957 23.795 6.142 1.00 0.00 O -HETATM 2459 H1 HOH A 820 27.462 24.608 6.167 1.00 0.00 H -HETATM 2460 H2 HOH A 820 27.249 23.355 5.346 1.00 0.00 H -HETATM 2461 O HOH A 821 40.657 16.881 14.991 1.00 0.00 O -HETATM 2462 H1 HOH A 821 40.884 16.940 15.919 1.00 0.00 H -HETATM 2463 H2 HOH A 821 41.480 16.665 14.555 1.00 0.00 H -HETATM 2464 O HOH A 822 8.205 35.544 16.937 1.00 0.00 O -HETATM 2465 H1 HOH A 822 7.375 35.973 17.143 1.00 0.00 H -HETATM 2466 H2 HOH A 822 7.974 34.630 16.783 1.00 0.00 H -HETATM 2467 O HOH A 823 0.806 11.329 33.314 1.00 0.00 O -HETATM 2468 H1 HOH A 823 1.436 10.730 32.912 1.00 0.00 H -HETATM 2469 H2 HOH A 823 0.062 11.334 32.715 1.00 0.00 H -HETATM 2470 O HOH A 824 36.996 23.151 43.647 1.00 0.00 O -HETATM 2471 H1 HOH A 824 37.465 22.405 43.271 1.00 0.00 H -HETATM 2472 H2 HOH A 824 37.549 23.906 43.454 1.00 0.00 H -HETATM 2473 O HOH A 825 23.110 26.786 39.841 1.00 0.00 O -HETATM 2474 H1 HOH A 825 23.664 26.859 39.064 1.00 0.00 H -HETATM 2475 H2 HOH A 825 23.100 27.666 40.214 1.00 0.00 H -HETATM 2476 O HOH A 826 33.749 42.420 36.860 1.00 0.00 O -HETATM 2477 H1 HOH A 826 34.705 42.383 36.867 1.00 0.00 H -HETATM 2478 H2 HOH A 826 33.491 41.865 36.126 1.00 0.00 H -HETATM 2479 O HOH A 827 19.538 22.125 40.252 1.00 0.00 O -HETATM 2480 H1 HOH A 827 19.338 22.280 41.176 1.00 0.00 H -HETATM 2481 H2 HOH A 827 20.470 22.316 40.171 1.00 0.00 H -HETATM 2482 O HOH A 828 31.324 46.078 14.973 1.00 0.00 O -HETATM 2483 H1 HOH A 828 31.362 46.846 15.542 1.00 0.00 H -HETATM 2484 H2 HOH A 828 31.824 46.327 14.198 1.00 0.00 H -HETATM 2485 O HOH A 829 47.618 15.425 11.801 1.00 0.00 O -HETATM 2486 H1 HOH A 829 48.503 15.075 11.902 1.00 0.00 H -HETATM 2487 H2 HOH A 829 47.402 15.789 12.657 1.00 0.00 H -HETATM 2488 O HOH A 830 1.306 42.810 28.641 1.00 0.00 O -HETATM 2489 H1 HOH A 830 1.841 43.602 28.593 1.00 0.00 H -HETATM 2490 H2 HOH A 830 1.842 42.186 29.127 1.00 0.00 H -HETATM 2491 O HOH A 831 44.504 14.528 23.989 1.00 0.00 O -HETATM 2492 H1 HOH A 831 45.354 14.629 24.418 1.00 0.00 H -HETATM 2493 H2 HOH A 831 43.946 15.183 24.404 1.00 0.00 H -HETATM 2494 O HOH A 832 22.472 6.670 24.711 1.00 0.00 O -HETATM 2495 H1 HOH A 832 22.831 7.212 25.414 1.00 0.00 H -HETATM 2496 H2 HOH A 832 21.548 6.569 24.932 1.00 0.00 H -HETATM 2497 O HOH A 833 48.312 18.493 36.456 1.00 0.00 O -HETATM 2498 H1 HOH A 833 49.254 18.467 36.624 1.00 0.00 H -HETATM 2499 H2 HOH A 833 48.225 18.987 35.643 1.00 0.00 H -HETATM 2500 O HOH A 834 45.938 28.285 16.488 1.00 0.00 O -HETATM 2501 H1 HOH A 834 46.051 27.464 16.008 1.00 0.00 H -HETATM 2502 H2 HOH A 834 46.624 28.272 17.154 1.00 0.00 H -HETATM 2503 O HOH A 835 6.217 44.948 30.390 1.00 0.00 O -HETATM 2504 H1 HOH A 835 5.411 44.499 30.135 1.00 0.00 H -HETATM 2505 H2 HOH A 835 6.210 44.934 31.345 1.00 0.00 H -HETATM 2506 O HOH A 836 17.963 22.725 3.997 1.00 0.00 O -HETATM 2507 H1 HOH A 836 17.237 22.161 3.727 1.00 0.00 H -HETATM 2508 H2 HOH A 836 18.679 22.495 3.408 1.00 0.00 H -HETATM 2509 O HOH A 837 45.158 18.668 34.494 1.00 0.00 O -HETATM 2510 H1 HOH A 837 45.902 18.692 33.891 1.00 0.00 H -HETATM 2511 H2 HOH A 837 44.587 17.986 34.146 1.00 0.00 H -HETATM 2512 O HOH A 838 10.259 1.629 29.640 1.00 0.00 O -HETATM 2513 H1 HOH A 838 9.585 1.711 28.965 1.00 0.00 H -HETATM 2514 H2 HOH A 838 10.977 1.169 29.210 1.00 0.00 H -HETATM 2515 O HOH A 839 36.427 21.697 34.495 1.00 0.00 O -HETATM 2516 H1 HOH A 839 36.153 21.019 33.877 1.00 0.00 H -HETATM 2517 H2 HOH A 839 36.079 22.510 34.131 1.00 0.00 H -HETATM 2518 O HOH A 840 43.233 4.973 42.939 1.00 0.00 O -HETATM 2519 H1 HOH A 840 43.845 4.307 43.252 1.00 0.00 H -HETATM 2520 H2 HOH A 840 43.502 5.775 43.383 1.00 0.00 H -HETATM 2521 O HOH A 841 46.747 9.137 14.735 1.00 0.00 O -HETATM 2522 H1 HOH A 841 45.926 9.534 14.444 1.00 0.00 H -HETATM 2523 H2 HOH A 841 46.493 8.543 15.439 1.00 0.00 H -HETATM 2524 O HOH A 842 46.824 12.292 44.166 1.00 0.00 O -HETATM 2525 H1 HOH A 842 47.407 12.219 44.922 1.00 0.00 H -HETATM 2526 H2 HOH A 842 45.987 12.572 44.532 1.00 0.00 H -HETATM 2527 O HOH A 843 9.749 22.599 6.860 1.00 0.00 O -HETATM 2528 H1 HOH A 843 9.924 23.407 7.343 1.00 0.00 H -HETATM 2529 H2 HOH A 843 9.844 22.842 5.941 1.00 0.00 H -HETATM 2530 O HOH A 844 48.084 2.213 20.654 1.00 0.00 O -HETATM 2531 H1 HOH A 844 47.839 3.138 20.634 1.00 0.00 H -HETATM 2532 H2 HOH A 844 48.718 2.115 19.946 1.00 0.00 H -HETATM 2533 O HOH A 845 20.685 11.197 34.541 1.00 0.00 O -HETATM 2534 H1 HOH A 845 21.317 10.930 35.210 1.00 0.00 H -HETATM 2535 H2 HOH A 845 21.205 11.668 33.893 1.00 0.00 H -HETATM 2536 O HOH A 846 9.962 1.878 37.010 1.00 0.00 O -HETATM 2537 H1 HOH A 846 9.618 2.611 36.500 1.00 0.00 H -HETATM 2538 H2 HOH A 846 10.739 1.594 36.532 1.00 0.00 H -HETATM 2539 O HOH A 847 2.578 26.921 46.341 1.00 0.00 O -HETATM 2540 H1 HOH A 847 2.394 26.243 46.992 1.00 0.00 H -HETATM 2541 H2 HOH A 847 2.587 27.737 46.838 1.00 0.00 H -HETATM 2542 O HOH A 848 20.485 24.161 12.334 1.00 0.00 O -HETATM 2543 H1 HOH A 848 21.328 24.566 12.129 1.00 0.00 H -HETATM 2544 H2 HOH A 848 19.863 24.586 11.746 1.00 0.00 H -HETATM 2545 O HOH A 849 17.745 8.515 24.574 1.00 0.00 O -HETATM 2546 H1 HOH A 849 16.972 8.889 24.999 1.00 0.00 H -HETATM 2547 H2 HOH A 849 17.918 7.708 25.054 1.00 0.00 H -HETATM 2548 O HOH A 850 33.574 19.614 44.778 1.00 0.00 O -HETATM 2549 H1 HOH A 850 33.934 19.653 43.892 1.00 0.00 H -HETATM 2550 H2 HOH A 850 33.622 20.514 45.098 1.00 0.00 H -HETATM 2551 O HOH A 851 40.312 33.176 40.716 1.00 0.00 O -HETATM 2552 H1 HOH A 851 40.052 32.535 41.378 1.00 0.00 H -HETATM 2553 H2 HOH A 851 41.263 33.099 40.665 1.00 0.00 H -HETATM 2554 O HOH A 852 48.923 47.609 27.240 1.00 0.00 O -HETATM 2555 H1 HOH A 852 48.792 46.826 26.704 1.00 0.00 H -HETATM 2556 H2 HOH A 852 48.130 48.126 27.109 1.00 0.00 H -HETATM 2557 O HOH A 853 24.652 16.899 20.132 1.00 0.00 O -HETATM 2558 H1 HOH A 853 25.200 16.223 19.734 1.00 0.00 H -HETATM 2559 H2 HOH A 853 24.096 17.210 19.419 1.00 0.00 H -HETATM 2560 O HOH A 854 2.622 46.693 40.304 1.00 0.00 O -HETATM 2561 H1 HOH A 854 2.908 47.371 40.916 1.00 0.00 H -HETATM 2562 H2 HOH A 854 1.749 46.448 40.605 1.00 0.00 H -HETATM 2563 O HOH A 855 48.770 19.048 26.592 1.00 0.00 O -HETATM 2564 H1 HOH A 855 49.503 18.984 25.979 1.00 0.00 H -HETATM 2565 H2 HOH A 855 48.543 18.141 26.792 1.00 0.00 H -HETATM 2566 O HOH A 856 7.424 21.267 4.658 1.00 0.00 O -HETATM 2567 H1 HOH A 856 8.087 21.862 5.009 1.00 0.00 H -HETATM 2568 H2 HOH A 856 7.910 20.481 4.415 1.00 0.00 H -HETATM 2569 O HOH A 857 47.461 45.600 15.359 1.00 0.00 O -HETATM 2570 H1 HOH A 857 46.997 46.435 15.427 1.00 0.00 H -HETATM 2571 H2 HOH A 857 48.177 45.669 15.987 1.00 0.00 H -HETATM 2572 O HOH A 858 8.743 24.275 46.904 1.00 0.00 O -HETATM 2573 H1 HOH A 858 8.371 25.129 46.683 1.00 0.00 H -HETATM 2574 H2 HOH A 858 8.212 23.647 46.418 1.00 0.00 H -HETATM 2575 O HOH A 859 48.187 0.438 12.227 1.00 0.00 O -HETATM 2576 H1 HOH A 859 47.550 1.139 12.369 1.00 0.00 H -HETATM 2577 H2 HOH A 859 48.262 0.005 13.075 1.00 0.00 H -HETATM 2578 O HOH A 860 43.778 8.042 1.615 1.00 0.00 O -HETATM 2579 H1 HOH A 860 44.410 7.608 2.188 1.00 0.00 H -HETATM 2580 H2 HOH A 860 44.080 7.847 0.730 1.00 0.00 H -HETATM 2581 O HOH A 861 18.183 17.728 28.677 1.00 0.00 O -HETATM 2582 H1 HOH A 861 18.696 16.986 28.356 1.00 0.00 H -HETATM 2583 H2 HOH A 861 18.721 18.494 28.486 1.00 0.00 H -HETATM 2584 O HOH A 862 4.658 13.353 1.444 1.00 0.00 O -HETATM 2585 H1 HOH A 862 4.265 14.201 1.653 1.00 0.00 H -HETATM 2586 H2 HOH A 862 3.944 12.842 1.068 1.00 0.00 H -HETATM 2587 O HOH A 863 3.536 4.661 49.176 1.00 0.00 O -HETATM 2588 H1 HOH A 863 3.483 3.989 48.496 1.00 0.00 H -HETATM 2589 H2 HOH A 863 3.063 4.291 49.919 1.00 0.00 H -HETATM 2590 O HOH A 864 25.686 34.602 15.081 1.00 0.00 O -HETATM 2591 H1 HOH A 864 26.511 35.088 15.070 1.00 0.00 H -HETATM 2592 H2 HOH A 864 25.013 35.271 15.188 1.00 0.00 H -HETATM 2593 O HOH A 865 34.401 43.608 27.522 1.00 0.00 O -HETATM 2594 H1 HOH A 865 35.028 43.623 28.246 1.00 0.00 H -HETATM 2595 H2 HOH A 865 33.646 44.096 27.846 1.00 0.00 H -HETATM 2596 O HOH A 866 33.795 35.334 36.106 1.00 0.00 O -HETATM 2597 H1 HOH A 866 34.387 35.456 35.364 1.00 0.00 H -HETATM 2598 H2 HOH A 866 33.717 34.386 36.200 1.00 0.00 H -HETATM 2599 O HOH A 867 48.179 48.434 30.545 1.00 0.00 O -HETATM 2600 H1 HOH A 867 47.666 49.133 30.137 1.00 0.00 H -HETATM 2601 H2 HOH A 867 48.960 48.359 30.000 1.00 0.00 H -HETATM 2602 O HOH A 868 39.733 47.065 13.868 1.00 0.00 O -HETATM 2603 H1 HOH A 868 40.562 46.589 13.812 1.00 0.00 H -HETATM 2604 H2 HOH A 868 39.712 47.409 14.759 1.00 0.00 H -HETATM 2605 O HOH A 869 24.338 8.917 35.485 1.00 0.00 O -HETATM 2606 H1 HOH A 869 25.110 9.096 36.022 1.00 0.00 H -HETATM 2607 H2 HOH A 869 23.618 9.341 35.949 1.00 0.00 H -HETATM 2608 O HOH A 870 47.145 26.330 45.585 1.00 0.00 O -HETATM 2609 H1 HOH A 870 47.061 25.666 46.269 1.00 0.00 H -HETATM 2610 H2 HOH A 870 47.795 26.943 45.922 1.00 0.00 H -HETATM 2611 O HOH A 871 25.489 42.023 25.920 1.00 0.00 O -HETATM 2612 H1 HOH A 871 25.887 41.410 25.302 1.00 0.00 H -HETATM 2613 H2 HOH A 871 25.077 42.687 25.370 1.00 0.00 H -HETATM 2614 O HOH A 872 6.296 14.202 35.748 1.00 0.00 O -HETATM 2615 H1 HOH A 872 5.808 13.579 35.209 1.00 0.00 H -HETATM 2616 H2 HOH A 872 7.060 14.431 35.222 1.00 0.00 H -HETATM 2617 O HOH A 873 21.258 14.752 4.505 1.00 0.00 O -HETATM 2618 H1 HOH A 873 22.202 14.817 4.651 1.00 0.00 H -HETATM 2619 H2 HOH A 873 21.161 14.054 3.860 1.00 0.00 H -HETATM 2620 O HOH A 874 20.905 17.581 14.608 1.00 0.00 O -HETATM 2621 H1 HOH A 874 21.430 18.381 14.560 1.00 0.00 H -HETATM 2622 H2 HOH A 874 21.539 16.886 14.772 1.00 0.00 H -HETATM 2623 O HOH A 875 43.742 2.397 7.378 1.00 0.00 O -HETATM 2624 H1 HOH A 875 43.610 1.550 6.951 1.00 0.00 H -HETATM 2625 H2 HOH A 875 43.106 2.978 6.964 1.00 0.00 H -HETATM 2626 O HOH A 876 34.999 30.040 22.085 1.00 0.00 O -HETATM 2627 H1 HOH A 876 35.539 29.300 22.362 1.00 0.00 H -HETATM 2628 H2 HOH A 876 35.447 30.809 22.433 1.00 0.00 H -HETATM 2629 O HOH A 877 42.421 27.233 44.436 1.00 0.00 O -HETATM 2630 H1 HOH A 877 42.382 27.891 43.741 1.00 0.00 H -HETATM 2631 H2 HOH A 877 42.174 26.415 44.009 1.00 0.00 H -HETATM 2632 O HOH A 878 7.368 6.179 21.370 1.00 0.00 O -HETATM 2633 H1 HOH A 878 7.095 7.089 21.484 1.00 0.00 H -HETATM 2634 H2 HOH A 878 6.552 5.684 21.331 1.00 0.00 H -HETATM 2635 O HOH A 879 49.173 35.358 29.350 1.00 0.00 O -HETATM 2636 H1 HOH A 879 48.804 34.499 29.142 1.00 0.00 H -HETATM 2637 H2 HOH A 879 48.618 35.696 30.050 1.00 0.00 H -HETATM 2638 O HOH A 880 15.959 33.070 27.095 1.00 0.00 O -HETATM 2639 H1 HOH A 880 16.196 32.150 27.212 1.00 0.00 H -HETATM 2640 H2 HOH A 880 15.032 33.112 27.326 1.00 0.00 H -HETATM 2641 O HOH A 881 28.336 45.944 36.290 1.00 0.00 O -HETATM 2642 H1 HOH A 881 27.687 45.485 36.823 1.00 0.00 H -HETATM 2643 H2 HOH A 881 29.140 45.909 36.806 1.00 0.00 H -HETATM 2644 O HOH A 882 45.536 40.543 40.496 1.00 0.00 O -HETATM 2645 H1 HOH A 882 44.763 41.091 40.355 1.00 0.00 H -HETATM 2646 H2 HOH A 882 45.522 39.916 39.775 1.00 0.00 H -HETATM 2647 O HOH A 883 3.623 8.119 37.292 1.00 0.00 O -HETATM 2648 H1 HOH A 883 3.622 7.945 36.350 1.00 0.00 H -HETATM 2649 H2 HOH A 883 3.294 9.012 37.373 1.00 0.00 H -HETATM 2650 O HOH A 884 44.864 33.349 39.300 1.00 0.00 O -HETATM 2651 H1 HOH A 884 45.270 32.727 38.695 1.00 0.00 H -HETATM 2652 H2 HOH A 884 45.336 34.168 39.157 1.00 0.00 H -HETATM 2653 O HOH A 885 42.829 43.341 44.847 1.00 0.00 O -HETATM 2654 H1 HOH A 885 42.959 43.442 45.790 1.00 0.00 H -HETATM 2655 H2 HOH A 885 42.264 42.576 44.761 1.00 0.00 H -HETATM 2656 O HOH A 886 30.521 41.470 18.726 1.00 0.00 O -HETATM 2657 H1 HOH A 886 30.074 40.671 19.006 1.00 0.00 H -HETATM 2658 H2 HOH A 886 30.610 41.989 19.523 1.00 0.00 H -HETATM 2659 O HOH A 887 38.519 16.462 19.905 1.00 0.00 O -HETATM 2660 H1 HOH A 887 39.308 16.241 19.410 1.00 0.00 H -HETATM 2661 H2 HOH A 887 37.800 16.108 19.385 1.00 0.00 H -HETATM 2662 O HOH A 888 24.894 33.533 24.652 1.00 0.00 O -HETATM 2663 H1 HOH A 888 24.113 33.629 24.107 1.00 0.00 H -HETATM 2664 H2 HOH A 888 25.461 34.256 24.391 1.00 0.00 H -HETATM 2665 O HOH A 889 27.218 30.385 19.119 1.00 0.00 O -HETATM 2666 H1 HOH A 889 26.677 29.609 19.271 1.00 0.00 H -HETATM 2667 H2 HOH A 889 26.806 30.826 18.378 1.00 0.00 H -HETATM 2668 O HOH A 890 42.941 18.302 48.968 1.00 0.00 O -HETATM 2669 H1 HOH A 890 42.357 17.825 48.377 1.00 0.00 H -HETATM 2670 H2 HOH A 890 42.937 19.199 48.639 1.00 0.00 H -HETATM 2671 O HOH A 891 8.142 18.799 33.102 1.00 0.00 O -HETATM 2672 H1 HOH A 891 8.173 18.212 32.345 1.00 0.00 H -HETATM 2673 H2 HOH A 891 9.058 18.936 33.338 1.00 0.00 H -HETATM 2674 O HOH A 892 18.334 37.835 1.819 1.00 0.00 O -HETATM 2675 H1 HOH A 892 17.721 38.480 1.465 1.00 0.00 H -HETATM 2676 H2 HOH A 892 18.087 37.012 1.401 1.00 0.00 H -HETATM 2677 O HOH A 893 40.431 31.745 13.652 1.00 0.00 O -HETATM 2678 H1 HOH A 893 40.731 32.475 14.195 1.00 0.00 H -HETATM 2679 H2 HOH A 893 39.527 31.597 13.924 1.00 0.00 H -HETATM 2680 O HOH A 894 22.062 39.697 19.618 1.00 0.00 O -HETATM 2681 H1 HOH A 894 21.110 39.661 19.524 1.00 0.00 H -HETATM 2682 H2 HOH A 894 22.349 40.309 18.942 1.00 0.00 H -HETATM 2683 O HOH A 895 47.438 1.970 9.491 1.00 0.00 O -HETATM 2684 H1 HOH A 895 47.434 2.858 9.133 1.00 0.00 H -HETATM 2685 H2 HOH A 895 46.516 1.723 9.533 1.00 0.00 H -HETATM 2686 O HOH A 896 36.207 29.676 40.318 1.00 0.00 O -HETATM 2687 H1 HOH A 896 36.550 30.433 39.842 1.00 0.00 H -HETATM 2688 H2 HOH A 896 35.258 29.766 40.263 1.00 0.00 H -HETATM 2689 O HOH A 897 5.569 17.249 43.367 1.00 0.00 O -HETATM 2690 H1 HOH A 897 4.913 17.762 42.895 1.00 0.00 H -HETATM 2691 H2 HOH A 897 6.019 17.884 43.921 1.00 0.00 H -HETATM 2692 O HOH A 898 39.996 29.403 14.394 1.00 0.00 O -HETATM 2693 H1 HOH A 898 40.566 28.764 13.966 1.00 0.00 H -HETATM 2694 H2 HOH A 898 39.446 28.885 14.978 1.00 0.00 H -HETATM 2695 O HOH A 899 47.901 18.798 30.935 1.00 0.00 O -HETATM 2696 H1 HOH A 899 48.096 19.082 30.042 1.00 0.00 H -HETATM 2697 H2 HOH A 899 48.115 17.867 30.944 1.00 0.00 H -HETATM 2698 O HOH A 900 22.874 24.632 48.579 1.00 0.00 O -HETATM 2699 H1 HOH A 900 22.813 23.911 47.951 1.00 0.00 H -HETATM 2700 H2 HOH A 900 22.229 25.269 48.279 1.00 0.00 H -HETATM 2701 O HOH A 901 16.429 11.660 18.540 1.00 0.00 O -HETATM 2702 H1 HOH A 901 15.894 12.149 17.915 1.00 0.00 H -HETATM 2703 H2 HOH A 901 17.292 11.613 18.135 1.00 0.00 H -HETATM 2704 O HOH A 902 31.629 20.321 17.198 1.00 0.00 O -HETATM 2705 H1 HOH A 902 31.596 19.981 18.092 1.00 0.00 H -HETATM 2706 H2 HOH A 902 32.538 20.199 16.927 1.00 0.00 H -HETATM 2707 O HOH A 903 8.321 7.357 31.985 1.00 0.00 O -HETATM 2708 H1 HOH A 903 8.486 6.570 32.505 1.00 0.00 H -HETATM 2709 H2 HOH A 903 7.533 7.739 32.367 1.00 0.00 H -HETATM 2710 O HOH A 904 41.778 14.892 35.181 1.00 0.00 O -HETATM 2711 H1 HOH A 904 41.139 15.590 35.036 1.00 0.00 H -HETATM 2712 H2 HOH A 904 41.938 14.903 36.123 1.00 0.00 H -HETATM 2713 O HOH A 905 30.349 43.027 7.951 1.00 0.00 O -HETATM 2714 H1 HOH A 905 29.620 42.954 7.334 1.00 0.00 H -HETATM 2715 H2 HOH A 905 30.892 43.731 7.602 1.00 0.00 H -HETATM 2716 O HOH A 906 0.831 30.870 11.346 1.00 0.00 O -HETATM 2717 H1 HOH A 906 1.370 31.458 10.817 1.00 0.00 H -HETATM 2718 H2 HOH A 906 1.432 30.186 11.636 1.00 0.00 H -HETATM 2719 O HOH A 907 38.569 46.521 3.447 1.00 0.00 O -HETATM 2720 H1 HOH A 907 39.342 46.883 3.882 1.00 0.00 H -HETATM 2721 H2 HOH A 907 38.794 45.609 3.274 1.00 0.00 H -HETATM 2722 O HOH A 908 16.141 11.172 25.952 1.00 0.00 O -HETATM 2723 H1 HOH A 908 16.418 11.275 26.862 1.00 0.00 H -HETATM 2724 H2 HOH A 908 15.188 11.233 25.981 1.00 0.00 H -HETATM 2725 O HOH A 909 21.787 2.717 32.686 1.00 0.00 O -HETATM 2726 H1 HOH A 909 21.433 3.309 33.350 1.00 0.00 H -HETATM 2727 H2 HOH A 909 21.288 1.910 32.792 1.00 0.00 H -HETATM 2728 O HOH A 910 47.133 12.210 1.151 1.00 0.00 O -HETATM 2729 H1 HOH A 910 47.672 12.593 1.843 1.00 0.00 H -HETATM 2730 H2 HOH A 910 47.187 12.834 0.429 1.00 0.00 H -HETATM 2731 O HOH A 911 14.830 21.149 19.626 1.00 0.00 O -HETATM 2732 H1 HOH A 911 15.165 21.521 20.442 1.00 0.00 H -HETATM 2733 H2 HOH A 911 13.917 21.429 19.590 1.00 0.00 H -HETATM 2734 O HOH A 912 41.488 41.004 21.819 1.00 0.00 O -HETATM 2735 H1 HOH A 912 41.782 41.899 21.652 1.00 0.00 H -HETATM 2736 H2 HOH A 912 41.636 40.871 22.753 1.00 0.00 H -HETATM 2737 O HOH A 913 11.072 12.423 2.201 1.00 0.00 O -HETATM 2738 H1 HOH A 913 11.591 12.223 2.981 1.00 0.00 H -HETATM 2739 H2 HOH A 913 10.881 11.571 1.813 1.00 0.00 H -HETATM 2740 O HOH A 914 17.301 33.297 42.042 1.00 0.00 O -HETATM 2741 H1 HOH A 914 16.715 32.735 42.548 1.00 0.00 H -HETATM 2742 H2 HOH A 914 18.168 33.138 42.412 1.00 0.00 H -HETATM 2743 O HOH A 915 14.514 44.094 6.822 1.00 0.00 O -HETATM 2744 H1 HOH A 915 15.234 44.291 6.222 1.00 0.00 H -HETATM 2745 H2 HOH A 915 14.135 43.284 6.488 1.00 0.00 H -HETATM 2746 O HOH A 916 22.414 36.701 45.538 1.00 0.00 O -HETATM 2747 H1 HOH A 916 21.758 36.497 46.205 1.00 0.00 H -HETATM 2748 H2 HOH A 916 22.279 36.044 44.857 1.00 0.00 H -HETATM 2749 O HOH A 917 47.005 19.487 8.484 1.00 0.00 O -HETATM 2750 H1 HOH A 917 46.668 19.342 9.369 1.00 0.00 H -HETATM 2751 H2 HOH A 917 47.108 18.610 8.118 1.00 0.00 H -HETATM 2752 O HOH A 918 8.408 22.176 30.091 1.00 0.00 O -HETATM 2753 H1 HOH A 918 8.673 21.465 30.675 1.00 0.00 H -HETATM 2754 H2 HOH A 918 8.803 21.957 29.249 1.00 0.00 H -HETATM 2755 O HOH A 919 14.164 42.800 24.798 1.00 0.00 O -HETATM 2756 H1 HOH A 919 13.719 42.654 25.633 1.00 0.00 H -HETATM 2757 H2 HOH A 919 14.611 41.975 24.616 1.00 0.00 H -HETATM 2758 O HOH A 920 3.619 32.692 23.510 1.00 0.00 O -HETATM 2759 H1 HOH A 920 3.469 33.415 22.901 1.00 0.00 H -HETATM 2760 H2 HOH A 920 4.440 32.299 23.221 1.00 0.00 H -HETATM 2761 O HOH A 921 48.074 5.496 16.082 1.00 0.00 O -HETATM 2762 H1 HOH A 921 47.934 6.122 16.792 1.00 0.00 H -HETATM 2763 H2 HOH A 921 48.773 4.926 16.396 1.00 0.00 H -HETATM 2764 O HOH A 922 6.490 7.879 38.519 1.00 0.00 O -HETATM 2765 H1 HOH A 922 7.020 7.696 39.296 1.00 0.00 H -HETATM 2766 H2 HOH A 922 5.750 8.387 38.847 1.00 0.00 H -HETATM 2767 O HOH A 923 8.353 37.301 32.595 1.00 0.00 O -HETATM 2768 H1 HOH A 923 8.160 36.594 33.212 1.00 0.00 H -HETATM 2769 H2 HOH A 923 9.185 37.662 32.894 1.00 0.00 H -HETATM 2770 O HOH A 924 19.118 19.033 32.489 1.00 0.00 O -HETATM 2771 H1 HOH A 924 20.021 19.228 32.739 1.00 0.00 H -HETATM 2772 H2 HOH A 924 19.068 18.078 32.492 1.00 0.00 H -HETATM 2773 O HOH A 925 37.755 27.769 37.018 1.00 0.00 O -HETATM 2774 H1 HOH A 925 37.305 26.981 37.324 1.00 0.00 H -HETATM 2775 H2 HOH A 925 38.280 27.474 36.276 1.00 0.00 H -HETATM 2776 O HOH A 926 14.237 49.097 17.020 1.00 0.00 O -HETATM 2777 H1 HOH A 926 15.149 49.182 17.297 1.00 0.00 H -HETATM 2778 H2 HOH A 926 13.968 48.236 17.336 1.00 0.00 H -HETATM 2779 O HOH A 927 13.688 28.157 3.718 1.00 0.00 O -HETATM 2780 H1 HOH A 927 13.220 27.587 3.108 1.00 0.00 H -HETATM 2781 H2 HOH A 927 13.534 29.041 3.389 1.00 0.00 H -HETATM 2782 O HOH A 928 47.064 15.965 44.172 1.00 0.00 O -HETATM 2783 H1 HOH A 928 46.807 16.198 43.279 1.00 0.00 H -HETATM 2784 H2 HOH A 928 47.623 16.684 44.458 1.00 0.00 H -HETATM 2785 O HOH A 929 4.002 37.220 12.218 1.00 0.00 O -HETATM 2786 H1 HOH A 929 3.352 37.131 11.521 1.00 0.00 H -HETATM 2787 H2 HOH A 929 4.546 37.958 11.948 1.00 0.00 H -HETATM 2788 O HOH A 930 24.378 5.575 44.590 1.00 0.00 O -HETATM 2789 H1 HOH A 930 25.272 5.296 44.392 1.00 0.00 H -HETATM 2790 H2 HOH A 930 24.106 6.078 43.825 1.00 0.00 H -HETATM 2791 O HOH A 931 28.237 6.620 41.782 1.00 0.00 O -HETATM 2792 H1 HOH A 931 27.517 7.119 42.167 1.00 0.00 H -HETATM 2793 H2 HOH A 931 28.062 5.714 42.029 1.00 0.00 H -HETATM 2794 O HOH A 932 38.593 1.459 46.827 1.00 0.00 O -HETATM 2795 H1 HOH A 932 38.430 0.743 47.441 1.00 0.00 H -HETATM 2796 H2 HOH A 932 37.753 1.603 46.394 1.00 0.00 H -HETATM 2797 O HOH A 933 20.266 30.580 14.205 1.00 0.00 O -HETATM 2798 H1 HOH A 933 19.740 30.658 15.001 1.00 0.00 H -HETATM 2799 H2 HOH A 933 19.806 31.112 13.558 1.00 0.00 H -HETATM 2800 O HOH A 934 2.782 3.820 41.183 1.00 0.00 O -HETATM 2801 H1 HOH A 934 3.356 3.974 40.433 1.00 0.00 H -HETATM 2802 H2 HOH A 934 3.190 3.098 41.656 1.00 0.00 H -HETATM 2803 O HOH A 935 32.224 20.114 47.593 1.00 0.00 O -HETATM 2804 H1 HOH A 935 31.718 19.995 46.789 1.00 0.00 H -HETATM 2805 H2 HOH A 935 33.053 19.671 47.425 1.00 0.00 H -HETATM 2806 O HOH A 936 49.901 37.036 9.913 1.00 0.00 O -HETATM 2807 H1 HOH A 936 49.344 37.145 10.684 1.00 0.00 H -HETATM 2808 H2 HOH A 936 49.851 37.875 9.458 1.00 0.00 H -HETATM 2809 O HOH A 937 34.423 25.986 31.574 1.00 0.00 O -HETATM 2810 H1 HOH A 937 34.202 25.792 30.663 1.00 0.00 H -HETATM 2811 H2 HOH A 937 33.864 26.726 31.806 1.00 0.00 H -HETATM 2812 O HOH A 938 38.630 32.134 18.220 1.00 0.00 O -HETATM 2813 H1 HOH A 938 38.388 33.059 18.175 1.00 0.00 H -HETATM 2814 H2 HOH A 938 38.794 31.883 17.313 1.00 0.00 H -HETATM 2815 O HOH A 939 29.751 30.936 21.097 1.00 0.00 O -HETATM 2816 H1 HOH A 939 30.652 31.088 21.383 1.00 0.00 H -HETATM 2817 H2 HOH A 939 29.589 31.612 20.441 1.00 0.00 H -HETATM 2818 O HOH A 940 24.546 33.447 39.324 1.00 0.00 O -HETATM 2819 H1 HOH A 940 24.735 32.746 39.948 1.00 0.00 H -HETATM 2820 H2 HOH A 940 24.039 34.085 39.824 1.00 0.00 H -HETATM 2821 O HOH A 941 48.952 42.552 33.101 1.00 0.00 O -HETATM 2822 H1 HOH A 941 49.886 42.369 33.000 1.00 0.00 H -HETATM 2823 H2 HOH A 941 48.578 42.387 32.237 1.00 0.00 H -HETATM 2824 O HOH A 942 10.339 18.432 35.284 1.00 0.00 O -HETATM 2825 H1 HOH A 942 11.006 18.335 34.605 1.00 0.00 H -HETATM 2826 H2 HOH A 942 10.184 19.374 35.339 1.00 0.00 H -HETATM 2827 O HOH A 943 47.874 19.648 12.697 1.00 0.00 O -HETATM 2828 H1 HOH A 943 47.551 19.951 13.546 1.00 0.00 H -HETATM 2829 H2 HOH A 943 47.991 18.706 12.804 1.00 0.00 H -HETATM 2830 O HOH A 944 19.941 19.564 26.385 1.00 0.00 O -HETATM 2831 H1 HOH A 944 20.418 19.009 25.768 1.00 0.00 H -HETATM 2832 H2 HOH A 944 19.256 19.975 25.860 1.00 0.00 H -HETATM 2833 O HOH A 945 33.338 45.226 4.923 1.00 0.00 O -HETATM 2834 H1 HOH A 945 33.329 46.168 5.094 1.00 0.00 H -HETATM 2835 H2 HOH A 945 32.737 44.857 5.568 1.00 0.00 H -HETATM 2836 O HOH A 946 23.576 7.907 46.302 1.00 0.00 O -HETATM 2837 H1 HOH A 946 24.317 8.184 45.764 1.00 0.00 H -HETATM 2838 H2 HOH A 946 23.410 7.004 46.038 1.00 0.00 H -HETATM 2839 O HOH A 947 32.554 4.789 32.246 1.00 0.00 O -HETATM 2840 H1 HOH A 947 33.255 4.988 32.867 1.00 0.00 H -HETATM 2841 H2 HOH A 947 31.786 5.236 32.598 1.00 0.00 H -HETATM 2842 O HOH A 948 22.708 45.710 38.721 1.00 0.00 O -HETATM 2843 H1 HOH A 948 22.796 45.481 39.647 1.00 0.00 H -HETATM 2844 H2 HOH A 948 23.212 45.043 38.259 1.00 0.00 H -HETATM 2845 O HOH A 949 2.421 45.341 29.881 1.00 0.00 O -HETATM 2846 H1 HOH A 949 3.103 45.698 29.311 1.00 0.00 H -HETATM 2847 H2 HOH A 949 2.890 44.784 30.499 1.00 0.00 H -HETATM 2848 O HOH A 950 27.453 29.166 2.891 1.00 0.00 O -HETATM 2849 H1 HOH A 950 26.666 29.106 3.433 1.00 0.00 H -HETATM 2850 H2 HOH A 950 27.126 29.202 1.994 1.00 0.00 H -HETATM 2851 O HOH A 951 12.428 12.280 16.076 1.00 0.00 O -HETATM 2852 H1 HOH A 951 11.590 12.467 16.500 1.00 0.00 H -HETATM 2853 H2 HOH A 951 12.200 11.748 15.315 1.00 0.00 H -HETATM 2854 O HOH A 952 35.458 4.511 6.096 1.00 0.00 O -HETATM 2855 H1 HOH A 952 34.752 4.010 5.687 1.00 0.00 H -HETATM 2856 H2 HOH A 952 35.564 5.279 5.536 1.00 0.00 H -HETATM 2857 O HOH A 953 15.658 40.127 32.249 1.00 0.00 O -HETATM 2858 H1 HOH A 953 15.388 40.894 32.754 1.00 0.00 H -HETATM 2859 H2 HOH A 953 15.237 39.389 32.688 1.00 0.00 H -HETATM 2860 O HOH A 954 33.530 31.896 32.663 1.00 0.00 O -HETATM 2861 H1 HOH A 954 33.313 32.714 33.110 1.00 0.00 H -HETATM 2862 H2 HOH A 954 32.843 31.287 32.925 1.00 0.00 H -HETATM 2863 O HOH A 955 41.564 20.308 11.757 1.00 0.00 O -HETATM 2864 H1 HOH A 955 42.353 19.834 12.019 1.00 0.00 H -HETATM 2865 H2 HOH A 955 41.840 21.221 11.698 1.00 0.00 H -HETATM 2866 O HOH A 956 4.513 22.401 5.175 1.00 0.00 O -HETATM 2867 H1 HOH A 956 3.964 23.012 5.668 1.00 0.00 H -HETATM 2868 H2 HOH A 956 4.278 21.539 5.514 1.00 0.00 H -HETATM 2869 O HOH A 957 2.735 18.107 35.644 1.00 0.00 O -HETATM 2870 H1 HOH A 957 3.104 18.729 35.017 1.00 0.00 H -HETATM 2871 H2 HOH A 957 2.794 18.551 36.488 1.00 0.00 H -HETATM 2872 O HOH A 958 4.221 39.021 34.058 1.00 0.00 O -HETATM 2873 H1 HOH A 958 3.553 38.384 33.804 1.00 0.00 H -HETATM 2874 H2 HOH A 958 4.246 39.647 33.337 1.00 0.00 H -HETATM 2875 O HOH A 959 33.623 35.709 38.936 1.00 0.00 O -HETATM 2876 H1 HOH A 959 34.138 36.498 38.770 1.00 0.00 H -HETATM 2877 H2 HOH A 959 34.206 35.140 39.436 1.00 0.00 H -HETATM 2878 O HOH A 960 3.034 32.992 12.580 1.00 0.00 O -HETATM 2879 H1 HOH A 960 2.667 32.915 13.461 1.00 0.00 H -HETATM 2880 H2 HOH A 960 3.570 33.783 12.611 1.00 0.00 H -HETATM 2881 O HOH A 961 27.020 18.950 6.055 1.00 0.00 O -HETATM 2882 H1 HOH A 961 26.734 18.130 5.650 1.00 0.00 H -HETATM 2883 H2 HOH A 961 26.266 19.531 5.982 1.00 0.00 H -HETATM 2884 O HOH A 962 28.353 28.694 23.376 1.00 0.00 O -HETATM 2885 H1 HOH A 962 28.313 29.643 23.259 1.00 0.00 H -HETATM 2886 H2 HOH A 962 28.720 28.573 24.250 1.00 0.00 H -HETATM 2887 O HOH A 963 4.725 25.102 33.838 1.00 0.00 O -HETATM 2888 H1 HOH A 963 5.673 25.075 33.969 1.00 0.00 H -HETATM 2889 H2 HOH A 963 4.613 25.145 32.890 1.00 0.00 H -HETATM 2890 O HOH A 964 34.624 6.918 17.733 1.00 0.00 O -HETATM 2891 H1 HOH A 964 34.652 7.604 17.065 1.00 0.00 H -HETATM 2892 H2 HOH A 964 34.621 6.100 17.239 1.00 0.00 H -HETATM 2893 O HOH A 965 4.909 26.371 47.594 1.00 0.00 O -HETATM 2894 H1 HOH A 965 4.909 26.966 46.845 1.00 0.00 H -HETATM 2895 H2 HOH A 965 5.446 25.631 47.315 1.00 0.00 H -HETATM 2896 O HOH A 966 19.430 14.718 30.595 1.00 0.00 O -HETATM 2897 H1 HOH A 966 20.152 15.302 30.829 1.00 0.00 H -HETATM 2898 H2 HOH A 966 19.317 14.838 29.654 1.00 0.00 H -HETATM 2899 O HOH A 967 48.507 11.303 11.749 1.00 0.00 O -HETATM 2900 H1 HOH A 967 48.532 10.486 12.246 1.00 0.00 H -HETATM 2901 H2 HOH A 967 48.973 11.933 12.296 1.00 0.00 H -HETATM 2902 O HOH A 968 37.128 26.619 24.350 1.00 0.00 O -HETATM 2903 H1 HOH A 968 36.389 26.972 24.845 1.00 0.00 H -HETATM 2904 H2 HOH A 968 36.798 25.809 23.967 1.00 0.00 H -HETATM 2905 O HOH A 969 25.110 41.448 1.636 1.00 0.00 O -HETATM 2906 H1 HOH A 969 25.985 41.399 1.251 1.00 0.00 H -HETATM 2907 H2 HOH A 969 24.892 40.545 1.856 1.00 0.00 H -HETATM 2908 O HOH A 970 14.864 11.261 10.906 1.00 0.00 O -HETATM 2909 H1 HOH A 970 15.589 10.894 11.414 1.00 0.00 H -HETATM 2910 H2 HOH A 970 14.563 12.008 11.421 1.00 0.00 H -HETATM 2911 O HOH A 971 20.548 45.504 21.799 1.00 0.00 O -HETATM 2912 H1 HOH A 971 19.918 46.174 22.064 1.00 0.00 H -HETATM 2913 H2 HOH A 971 20.088 44.676 21.928 1.00 0.00 H -HETATM 2914 O HOH A 972 21.474 42.285 14.870 1.00 0.00 O -HETATM 2915 H1 HOH A 972 20.846 41.567 14.955 1.00 0.00 H -HETATM 2916 H2 HOH A 972 22.165 41.937 14.310 1.00 0.00 H -HETATM 2917 O HOH A 973 45.490 17.297 37.032 1.00 0.00 O -HETATM 2918 H1 HOH A 973 46.038 17.323 37.817 1.00 0.00 H -HETATM 2919 H2 HOH A 973 46.099 17.431 36.308 1.00 0.00 H -HETATM 2920 O HOH A 974 39.857 26.886 10.325 1.00 0.00 O -HETATM 2921 H1 HOH A 974 38.909 26.972 10.219 1.00 0.00 H -HETATM 2922 H2 HOH A 974 40.160 27.771 10.517 1.00 0.00 H -HETATM 2923 O HOH A 975 2.138 6.529 26.973 1.00 0.00 O -HETATM 2924 H1 HOH A 975 2.578 6.006 26.303 1.00 0.00 H -HETATM 2925 H2 HOH A 975 1.599 5.903 27.454 1.00 0.00 H -HETATM 2926 O HOH A 976 24.253 25.477 4.365 1.00 0.00 O -HETATM 2927 H1 HOH A 976 24.223 25.651 5.306 1.00 0.00 H -HETATM 2928 H2 HOH A 976 24.623 24.599 4.293 1.00 0.00 H -HETATM 2929 O HOH A 977 1.716 30.464 32.827 1.00 0.00 O -HETATM 2930 H1 HOH A 977 1.049 30.656 32.168 1.00 0.00 H -HETATM 2931 H2 HOH A 977 2.446 31.040 32.607 1.00 0.00 H -HETATM 2932 O HOH A 978 39.663 11.150 48.614 1.00 0.00 O -HETATM 2933 H1 HOH A 978 40.347 10.485 48.531 1.00 0.00 H -HETATM 2934 H2 HOH A 978 40.128 11.983 48.557 1.00 0.00 H -HETATM 2935 O HOH A 979 7.364 47.941 21.230 1.00 0.00 O -HETATM 2936 H1 HOH A 979 8.248 48.293 21.343 1.00 0.00 H -HETATM 2937 H2 HOH A 979 7.442 47.016 21.458 1.00 0.00 H -HETATM 2938 O HOH A 980 37.087 20.443 0.598 1.00 0.00 O -HETATM 2939 H1 HOH A 980 37.594 20.704 1.367 1.00 0.00 H -HETATM 2940 H2 HOH A 980 37.093 19.487 0.618 1.00 0.00 H -HETATM 2941 O HOH A 981 6.981 23.459 22.217 1.00 0.00 O -HETATM 2942 H1 HOH A 981 7.098 23.401 21.269 1.00 0.00 H -HETATM 2943 H2 HOH A 981 6.545 24.298 22.357 1.00 0.00 H -HETATM 2944 O HOH A 982 15.341 34.271 19.524 1.00 0.00 O -HETATM 2945 H1 HOH A 982 15.316 33.750 20.327 1.00 0.00 H -HETATM 2946 H2 HOH A 982 14.671 34.941 19.651 1.00 0.00 H -HETATM 2947 O HOH A 983 10.809 12.146 46.382 1.00 0.00 O -HETATM 2948 H1 HOH A 983 11.170 11.278 46.201 1.00 0.00 H -HETATM 2949 H2 HOH A 983 9.864 12.010 46.427 1.00 0.00 H -HETATM 2950 O HOH A 984 8.771 6.779 8.960 1.00 0.00 O -HETATM 2951 H1 HOH A 984 9.293 5.980 8.875 1.00 0.00 H -HETATM 2952 H2 HOH A 984 9.317 7.370 9.475 1.00 0.00 H -HETATM 2953 O HOH A 985 2.988 35.875 39.245 1.00 0.00 O -HETATM 2954 H1 HOH A 985 2.533 36.407 39.898 1.00 0.00 H -HETATM 2955 H2 HOH A 985 2.909 36.370 38.432 1.00 0.00 H -HETATM 2956 O HOH A 986 21.351 19.921 29.172 1.00 0.00 O -HETATM 2957 H1 HOH A 986 20.422 19.916 28.940 1.00 0.00 H -HETATM 2958 H2 HOH A 986 21.799 20.182 28.370 1.00 0.00 H -HETATM 2959 O HOH A 987 45.437 20.292 37.419 1.00 0.00 O -HETATM 2960 H1 HOH A 987 45.176 20.649 36.570 1.00 0.00 H -HETATM 2961 H2 HOH A 987 46.112 19.648 37.214 1.00 0.00 H -HETATM 2962 O HOH A 988 17.931 8.094 39.114 1.00 0.00 O -HETATM 2963 H1 HOH A 988 17.126 8.436 39.504 1.00 0.00 H -HETATM 2964 H2 HOH A 988 17.944 7.170 39.357 1.00 0.00 H -HETATM 2965 O HOH A 989 27.889 28.102 17.199 1.00 0.00 O -HETATM 2966 H1 HOH A 989 27.791 27.478 17.917 1.00 0.00 H -HETATM 2967 H2 HOH A 989 28.616 28.664 17.464 1.00 0.00 H -HETATM 2968 O HOH A 990 37.677 44.955 21.483 1.00 0.00 O -HETATM 2969 H1 HOH A 990 37.975 44.072 21.698 1.00 0.00 H -HETATM 2970 H2 HOH A 990 37.075 44.835 20.751 1.00 0.00 H -HETATM 2971 O HOH A 991 6.914 22.263 10.184 1.00 0.00 O -HETATM 2972 H1 HOH A 991 6.341 22.890 9.742 1.00 0.00 H -HETATM 2973 H2 HOH A 991 7.064 22.642 11.049 1.00 0.00 H -HETATM 2974 O HOH A 992 27.064 17.468 0.635 1.00 0.00 O -HETATM 2975 H1 HOH A 992 26.555 16.663 0.544 1.00 0.00 H -HETATM 2976 H2 HOH A 992 26.416 18.169 0.599 1.00 0.00 H -HETATM 2977 O HOH A 993 4.677 25.666 28.109 1.00 0.00 O -HETATM 2978 H1 HOH A 993 5.003 25.998 27.273 1.00 0.00 H -HETATM 2979 H2 HOH A 993 4.942 24.749 28.126 1.00 0.00 H -HETATM 2980 O HOH A 994 7.990 28.113 30.593 1.00 0.00 O -HETATM 2981 H1 HOH A 994 8.873 27.747 30.653 1.00 0.00 H -HETATM 2982 H2 HOH A 994 7.873 28.595 31.410 1.00 0.00 H -HETATM 2983 O HOH A 995 26.720 11.533 18.898 1.00 0.00 O -HETATM 2984 H1 HOH A 995 26.049 11.602 18.219 1.00 0.00 H -HETATM 2985 H2 HOH A 995 27.522 11.837 18.477 1.00 0.00 H -HETATM 2986 O HOH A 996 15.543 41.468 13.907 1.00 0.00 O -HETATM 2987 H1 HOH A 996 16.001 41.156 13.126 1.00 0.00 H -HETATM 2988 H2 HOH A 996 14.616 41.381 13.694 1.00 0.00 H -HETATM 2989 O HOH A 997 45.367 22.636 41.311 1.00 0.00 O -HETATM 2990 H1 HOH A 997 46.300 22.468 41.176 1.00 0.00 H -HETATM 2991 H2 HOH A 997 44.947 22.322 40.512 1.00 0.00 H -HETATM 2992 O HOH A 998 44.788 35.783 31.272 1.00 0.00 O -HETATM 2993 H1 HOH A 998 44.084 35.846 30.627 1.00 0.00 H -HETATM 2994 H2 HOH A 998 45.523 36.246 30.874 1.00 0.00 H -HETATM 2995 O HOH A 999 49.012 34.429 3.015 1.00 0.00 O -HETATM 2996 H1 HOH A 999 48.678 33.756 2.422 1.00 0.00 H -HETATM 2997 H2 HOH A 999 49.811 34.053 3.381 1.00 0.00 H -HETATM 2998 O HOH A1000 14.621 47.950 33.963 1.00 0.00 O -HETATM 2999 H1 HOH A1000 15.556 47.981 33.760 1.00 0.00 H -HETATM 3000 H2 HOH A1000 14.188 48.178 33.142 1.00 0.00 H -HETATM 3001 O HOH A1001 38.530 31.297 34.589 1.00 0.00 O -HETATM 3002 H1 HOH A1001 39.245 31.393 33.960 1.00 0.00 H -HETATM 3003 H2 HOH A1001 37.975 30.612 34.221 1.00 0.00 H -HETATM 3004 O HOH A1002 11.427 6.378 17.630 1.00 0.00 O -HETATM 3005 H1 HOH A1002 11.934 5.591 17.832 1.00 0.00 H -HETATM 3006 H2 HOH A1002 11.528 6.934 18.400 1.00 0.00 H -HETATM 3007 O HOH A1003 25.470 0.853 26.518 1.00 0.00 O -HETATM 3008 H1 HOH A1003 25.395 1.360 27.326 1.00 0.00 H -HETATM 3009 H2 HOH A1003 24.949 1.337 25.880 1.00 0.00 H -HETATM 3010 O HOH A1004 44.358 33.493 17.591 1.00 0.00 O -HETATM 3011 H1 HOH A1004 44.023 32.687 17.196 1.00 0.00 H -HETATM 3012 H2 HOH A1004 45.106 33.211 18.115 1.00 0.00 H -HETATM 3013 O HOH A1005 39.339 18.161 36.351 1.00 0.00 O -HETATM 3014 H1 HOH A1005 39.070 17.746 37.170 1.00 0.00 H -HETATM 3015 H2 HOH A1005 40.042 18.758 36.602 1.00 0.00 H -HETATM 3016 O HOH A1006 19.784 44.582 16.458 1.00 0.00 O -HETATM 3017 H1 HOH A1006 20.494 45.012 15.981 1.00 0.00 H -HETATM 3018 H2 HOH A1006 19.678 43.737 16.024 1.00 0.00 H -HETATM 3019 O HOH A1007 10.990 44.441 28.218 1.00 0.00 O -HETATM 3020 H1 HOH A1007 11.195 43.703 28.791 1.00 0.00 H -HETATM 3021 H2 HOH A1007 10.583 45.087 28.792 1.00 0.00 H -HETATM 3022 O HOH A1008 34.288 41.400 2.723 1.00 0.00 O -HETATM 3023 H1 HOH A1008 34.436 40.455 2.695 1.00 0.00 H -HETATM 3024 H2 HOH A1008 34.321 41.676 1.809 1.00 0.00 H -HETATM 3025 O HOH A1009 49.206 49.302 41.341 1.00 0.00 O -HETATM 3026 H1 HOH A1009 48.761 49.953 41.884 1.00 0.00 H -HETATM 3027 H2 HOH A1009 49.876 48.929 41.911 1.00 0.00 H -HETATM 3028 O HOH A1010 40.539 41.039 38.151 1.00 0.00 O -HETATM 3029 H1 HOH A1010 39.832 41.451 37.653 1.00 0.00 H -HETATM 3030 H2 HOH A1010 41.340 41.335 37.722 1.00 0.00 H -HETATM 3031 O HOH A1011 1.010 39.947 28.635 1.00 0.00 O -HETATM 3032 H1 HOH A1011 1.775 40.169 28.103 1.00 0.00 H -HETATM 3033 H2 HOH A1011 1.182 39.061 28.947 1.00 0.00 H -HETATM 3034 O HOH A1012 49.720 43.120 24.185 1.00 0.00 O -HETATM 3035 H1 HOH A1012 49.748 42.916 23.250 1.00 0.00 H -HETATM 3036 H2 HOH A1012 48.819 43.398 24.344 1.00 0.00 H -HETATM 3037 O HOH A1013 37.634 40.802 39.496 1.00 0.00 O -HETATM 3038 H1 HOH A1013 37.408 39.992 39.954 1.00 0.00 H -HETATM 3039 H2 HOH A1013 38.583 40.870 39.582 1.00 0.00 H -HETATM 3040 O HOH A1014 18.131 34.259 15.777 1.00 0.00 O -HETATM 3041 H1 HOH A1014 18.312 34.737 16.587 1.00 0.00 H -HETATM 3042 H2 HOH A1014 17.331 33.769 15.961 1.00 0.00 H -HETATM 3043 O HOH A1015 46.095 5.170 48.188 1.00 0.00 O -HETATM 3044 H1 HOH A1015 47.030 5.310 48.034 1.00 0.00 H -HETATM 3045 H2 HOH A1015 45.661 5.834 47.656 1.00 0.00 H -HETATM 3046 O HOH A1016 47.854 11.464 17.569 1.00 0.00 O -HETATM 3047 H1 HOH A1016 46.954 11.776 17.466 1.00 0.00 H -HETATM 3048 H2 HOH A1016 48.323 11.831 16.822 1.00 0.00 H -HETATM 3049 O HOH A1017 14.573 22.744 34.903 1.00 0.00 O -HETATM 3050 H1 HOH A1017 15.212 22.553 34.216 1.00 0.00 H -HETATM 3051 H2 HOH A1017 13.768 22.322 34.608 1.00 0.00 H -HETATM 3052 O HOH A1018 47.040 15.538 15.727 1.00 0.00 O -HETATM 3053 H1 HOH A1018 47.116 16.072 14.936 1.00 0.00 H -HETATM 3054 H2 HOH A1018 47.012 14.638 15.409 1.00 0.00 H -HETATM 3055 O HOH A1019 49.131 25.861 17.631 1.00 0.00 O -HETATM 3056 H1 HOH A1019 48.599 25.524 16.910 1.00 0.00 H -HETATM 3057 H2 HOH A1019 48.794 25.420 18.408 1.00 0.00 H -HETATM 3058 O HOH A1020 4.033 44.625 35.493 1.00 0.00 O -HETATM 3059 H1 HOH A1020 4.046 44.159 34.657 1.00 0.00 H -HETATM 3060 H2 HOH A1020 3.113 44.640 35.748 1.00 0.00 H -HETATM 3061 O HOH A1021 37.973 46.358 9.636 1.00 0.00 O -HETATM 3062 H1 HOH A1021 37.824 47.247 9.959 1.00 0.00 H -HETATM 3063 H2 HOH A1021 38.912 46.319 9.462 1.00 0.00 H -HETATM 3064 O HOH A1022 35.859 39.993 9.841 1.00 0.00 O -HETATM 3065 H1 HOH A1022 35.806 39.289 9.195 1.00 0.00 H -HETATM 3066 H2 HOH A1022 36.781 40.023 10.091 1.00 0.00 H -HETATM 3067 O HOH A1023 27.164 18.385 27.109 1.00 0.00 O -HETATM 3068 H1 HOH A1023 27.541 18.734 27.917 1.00 0.00 H -HETATM 3069 H2 HOH A1023 26.388 17.905 27.391 1.00 0.00 H -HETATM 3070 O HOH A1024 43.009 0.618 37.643 1.00 0.00 O -HETATM 3071 H1 HOH A1024 43.436 0.145 38.357 1.00 0.00 H -HETATM 3072 H2 HOH A1024 42.813 1.479 38.007 1.00 0.00 H -END \ No newline at end of file diff --git a/examples/openmm_api/waterbox_31ang.pdb b/examples/openmm_api/waterbox_31ang.pdb deleted file mode 100644 index 75a37cddc..000000000 --- a/examples/openmm_api/waterbox_31ang.pdb +++ /dev/null @@ -1,2994 +0,0 @@ -REMARK 1 CREATED WITH OPENMM 7.3, 2018-10-03 -CRYST1 31.289 31.289 31.289 90.00 90.00 90.00 P 1 1 -MODEL 1 -HETATM 1 O HOH A 1 13.456 4.796 20.377 1.00 0.00 O -HETATM 2 H1 HOH A 1 13.668 5.665 20.719 1.00 0.00 H -HETATM 3 H2 HOH A 1 14.293 4.448 20.071 1.00 0.00 H -HETATM 4 O HOH A 2 24.419 29.975 18.156 1.00 0.00 O -HETATM 5 H1 HOH A 2 23.851 30.565 18.652 1.00 0.00 H -HETATM 6 H2 HOH A 2 25.254 29.997 18.624 1.00 0.00 H -HETATM 7 O HOH A 3 22.190 14.999 29.648 1.00 0.00 O -HETATM 8 H1 HOH A 3 22.049 14.768 28.730 1.00 0.00 H -HETATM 9 H2 HOH A 3 23.141 14.970 29.759 1.00 0.00 H -HETATM 10 O HOH A 4 27.168 18.437 12.324 1.00 0.00 O -HETATM 11 H1 HOH A 4 27.177 18.988 11.541 1.00 0.00 H -HETATM 12 H2 HOH A 4 27.951 17.892 12.242 1.00 0.00 H -HETATM 13 O HOH A 5 23.309 30.046 27.529 1.00 0.00 O -HETATM 14 H1 HOH A 5 23.164 30.839 28.044 1.00 0.00 H -HETATM 15 H2 HOH A 5 23.326 30.348 26.621 1.00 0.00 H -HETATM 16 O HOH A 6 12.932 16.155 23.563 1.00 0.00 O -HETATM 17 H1 HOH A 6 13.454 16.459 24.306 1.00 0.00 H -HETATM 18 H2 HOH A 6 13.363 15.348 23.281 1.00 0.00 H -HETATM 19 O HOH A 7 21.356 21.953 8.738 1.00 0.00 O -HETATM 20 H1 HOH A 7 21.663 21.067 8.547 1.00 0.00 H -HETATM 21 H2 HOH A 7 20.539 21.825 9.221 1.00 0.00 H -HETATM 22 O HOH A 8 5.390 20.576 23.613 1.00 0.00 O -HETATM 23 H1 HOH A 8 6.289 20.371 23.872 1.00 0.00 H -HETATM 24 H2 HOH A 8 4.987 19.722 23.451 1.00 0.00 H -HETATM 25 O HOH A 9 29.018 10.309 4.518 1.00 0.00 O -HETATM 26 H1 HOH A 9 28.785 9.485 4.946 1.00 0.00 H -HETATM 27 H2 HOH A 9 28.184 10.668 4.217 1.00 0.00 H -HETATM 28 O HOH A 10 19.652 28.190 18.516 1.00 0.00 O -HETATM 29 H1 HOH A 10 20.198 28.968 18.629 1.00 0.00 H -HETATM 30 H2 HOH A 10 19.734 27.716 19.343 1.00 0.00 H -HETATM 31 O HOH A 11 0.669 4.849 19.074 1.00 0.00 O -HETATM 32 H1 HOH A 11 1.309 4.141 18.997 1.00 0.00 H -HETATM 33 H2 HOH A 11 0.799 5.195 19.957 1.00 0.00 H -HETATM 34 O HOH A 12 22.887 29.462 6.831 1.00 0.00 O -HETATM 35 H1 HOH A 12 22.626 28.796 7.467 1.00 0.00 H -HETATM 36 H2 HOH A 12 23.531 29.023 6.276 1.00 0.00 H -HETATM 37 O HOH A 13 3.059 4.610 11.151 1.00 0.00 O -HETATM 38 H1 HOH A 13 3.025 3.654 11.128 1.00 0.00 H -HETATM 39 H2 HOH A 13 2.795 4.881 10.272 1.00 0.00 H -HETATM 40 O HOH A 14 7.239 9.116 9.274 1.00 0.00 O -HETATM 41 H1 HOH A 14 7.943 9.761 9.343 1.00 0.00 H -HETATM 42 H2 HOH A 14 7.636 8.296 9.569 1.00 0.00 H -HETATM 43 O HOH A 15 0.978 30.682 23.146 1.00 0.00 O -HETATM 44 H1 HOH A 15 0.925 30.323 22.260 1.00 0.00 H -HETATM 45 H2 HOH A 15 1.055 29.914 23.712 1.00 0.00 H -HETATM 46 O HOH A 16 3.291 24.155 1.730 1.00 0.00 O -HETATM 47 H1 HOH A 16 3.291 24.698 0.942 1.00 0.00 H -HETATM 48 H2 HOH A 16 4.194 23.850 1.812 1.00 0.00 H -HETATM 49 O HOH A 17 2.753 14.080 3.563 1.00 0.00 O -HETATM 50 H1 HOH A 17 1.835 13.864 3.402 1.00 0.00 H -HETATM 51 H2 HOH A 17 3.131 14.191 2.690 1.00 0.00 H -HETATM 52 O HOH A 18 4.395 9.329 22.150 1.00 0.00 O -HETATM 53 H1 HOH A 18 5.098 8.845 21.717 1.00 0.00 H -HETATM 54 H2 HOH A 18 4.804 10.149 22.428 1.00 0.00 H -HETATM 55 O HOH A 19 29.722 20.370 15.360 1.00 0.00 O -HETATM 56 H1 HOH A 19 29.975 21.173 15.815 1.00 0.00 H -HETATM 57 H2 HOH A 19 29.756 19.691 16.034 1.00 0.00 H -HETATM 58 O HOH A 20 24.188 13.217 25.534 1.00 0.00 O -HETATM 59 H1 HOH A 20 24.608 12.512 26.026 1.00 0.00 H -HETATM 60 H2 HOH A 20 24.359 13.005 24.616 1.00 0.00 H -HETATM 61 O HOH A 21 10.873 6.357 13.897 1.00 0.00 O -HETATM 62 H1 HOH A 21 11.162 5.621 13.358 1.00 0.00 H -HETATM 63 H2 HOH A 21 10.048 6.064 14.282 1.00 0.00 H -HETATM 64 O HOH A 22 25.864 30.247 8.937 1.00 0.00 O -HETATM 65 H1 HOH A 22 26.606 30.228 9.541 1.00 0.00 H -HETATM 66 H2 HOH A 22 25.100 30.375 9.499 1.00 0.00 H -HETATM 67 O HOH A 23 12.993 29.097 30.020 1.00 0.00 O -HETATM 68 H1 HOH A 23 13.126 28.862 29.101 1.00 0.00 H -HETATM 69 H2 HOH A 23 13.797 29.551 30.271 1.00 0.00 H -HETATM 70 O HOH A 24 2.449 10.978 25.530 1.00 0.00 O -HETATM 71 H1 HOH A 24 1.762 10.349 25.752 1.00 0.00 H -HETATM 72 H2 HOH A 24 2.023 11.833 25.597 1.00 0.00 H -HETATM 73 O HOH A 25 25.299 21.163 15.549 1.00 0.00 O -HETATM 74 H1 HOH A 25 25.990 20.982 14.913 1.00 0.00 H -HETATM 75 H2 HOH A 25 25.765 21.414 16.346 1.00 0.00 H -HETATM 76 O HOH A 26 10.680 2.946 22.849 1.00 0.00 O -HETATM 77 H1 HOH A 26 10.493 2.091 22.461 1.00 0.00 H -HETATM 78 H2 HOH A 26 11.624 2.937 23.006 1.00 0.00 H -HETATM 79 O HOH A 27 12.916 28.346 14.271 1.00 0.00 O -HETATM 80 H1 HOH A 27 12.777 29.089 13.684 1.00 0.00 H -HETATM 81 H2 HOH A 27 13.865 28.221 14.279 1.00 0.00 H -HETATM 82 O HOH A 28 30.264 5.762 6.046 1.00 0.00 O -HETATM 83 H1 HOH A 28 30.612 5.278 6.795 1.00 0.00 H -HETATM 84 H2 HOH A 28 29.445 5.316 5.831 1.00 0.00 H -HETATM 85 O HOH A 29 19.355 14.819 13.560 1.00 0.00 O -HETATM 86 H1 HOH A 29 19.839 14.608 12.761 1.00 0.00 H -HETATM 87 H2 HOH A 29 20.028 14.889 14.237 1.00 0.00 H -HETATM 88 O HOH A 30 2.288 23.375 8.407 1.00 0.00 O -HETATM 89 H1 HOH A 30 2.636 22.980 7.608 1.00 0.00 H -HETATM 90 H2 HOH A 30 1.725 24.085 8.098 1.00 0.00 H -HETATM 91 O HOH A 31 10.076 17.140 15.285 1.00 0.00 O -HETATM 92 H1 HOH A 31 9.330 16.768 15.756 1.00 0.00 H -HETATM 93 H2 HOH A 31 9.932 18.086 15.316 1.00 0.00 H -HETATM 94 O HOH A 32 1.495 27.136 5.446 1.00 0.00 O -HETATM 95 H1 HOH A 32 1.672 26.714 4.605 1.00 0.00 H -HETATM 96 H2 HOH A 32 2.148 27.833 5.507 1.00 0.00 H -HETATM 97 O HOH A 33 11.600 23.937 4.233 1.00 0.00 O -HETATM 98 H1 HOH A 33 10.767 24.149 4.655 1.00 0.00 H -HETATM 99 H2 HOH A 33 12.040 23.352 4.849 1.00 0.00 H -HETATM 100 O HOH A 34 12.183 10.145 19.462 1.00 0.00 O -HETATM 101 H1 HOH A 34 13.076 9.841 19.300 1.00 0.00 H -HETATM 102 H2 HOH A 34 11.633 9.574 18.925 1.00 0.00 H -HETATM 103 O HOH A 35 26.457 28.570 6.839 1.00 0.00 O -HETATM 104 H1 HOH A 35 26.296 29.295 7.443 1.00 0.00 H -HETATM 105 H2 HOH A 35 25.768 28.650 6.179 1.00 0.00 H -HETATM 106 O HOH A 36 2.110 17.615 25.797 1.00 0.00 O -HETATM 107 H1 HOH A 36 1.814 18.037 24.990 1.00 0.00 H -HETATM 108 H2 HOH A 36 1.320 17.219 26.164 1.00 0.00 H -HETATM 109 O HOH A 37 27.631 1.239 12.409 1.00 0.00 O -HETATM 110 H1 HOH A 37 28.139 1.489 13.182 1.00 0.00 H -HETATM 111 H2 HOH A 37 27.117 0.484 12.694 1.00 0.00 H -HETATM 112 O HOH A 38 20.210 11.068 28.099 1.00 0.00 O -HETATM 113 H1 HOH A 38 19.678 10.367 28.475 1.00 0.00 H -HETATM 114 H2 HOH A 38 19.738 11.871 28.318 1.00 0.00 H -HETATM 115 O HOH A 39 15.021 21.131 13.114 1.00 0.00 O -HETATM 116 H1 HOH A 39 15.452 20.707 12.372 1.00 0.00 H -HETATM 117 H2 HOH A 39 14.390 21.730 12.715 1.00 0.00 H -HETATM 118 O HOH A 40 1.186 6.785 17.092 1.00 0.00 O -HETATM 119 H1 HOH A 40 0.821 6.095 17.646 1.00 0.00 H -HETATM 120 H2 HOH A 40 2.128 6.753 17.256 1.00 0.00 H -HETATM 121 O HOH A 41 2.844 1.838 30.667 1.00 0.00 O -HETATM 122 H1 HOH A 41 2.511 2.726 30.796 1.00 0.00 H -HETATM 123 H2 HOH A 41 3.754 1.960 30.396 1.00 0.00 H -HETATM 124 O HOH A 42 1.317 17.349 29.103 1.00 0.00 O -HETATM 125 H1 HOH A 42 1.508 18.279 29.230 1.00 0.00 H -HETATM 126 H2 HOH A 42 0.444 17.335 28.711 1.00 0.00 H -HETATM 127 O HOH A 43 0.679 21.318 24.498 1.00 0.00 O -HETATM 128 H1 HOH A 43 0.942 20.422 24.289 1.00 0.00 H -HETATM 129 H2 HOH A 43 1.407 21.669 25.010 1.00 0.00 H -HETATM 130 O HOH A 44 27.859 25.212 28.500 1.00 0.00 O -HETATM 131 H1 HOH A 44 28.146 24.392 28.903 1.00 0.00 H -HETATM 132 H2 HOH A 44 28.479 25.358 27.785 1.00 0.00 H -HETATM 133 O HOH A 45 29.107 8.136 0.313 1.00 0.00 O -HETATM 134 H1 HOH A 45 28.598 8.942 0.403 1.00 0.00 H -HETATM 135 H2 HOH A 45 28.764 7.724 -0.480 1.00 0.00 H -HETATM 136 O HOH A 46 11.194 24.009 20.580 1.00 0.00 O -HETATM 137 H1 HOH A 46 10.779 23.959 21.441 1.00 0.00 H -HETATM 138 H2 HOH A 46 11.721 24.807 20.613 1.00 0.00 H -HETATM 139 O HOH A 47 16.895 1.764 22.784 1.00 0.00 O -HETATM 140 H1 HOH A 47 17.038 2.626 22.393 1.00 0.00 H -HETATM 141 H2 HOH A 47 17.745 1.328 22.721 1.00 0.00 H -HETATM 142 O HOH A 48 13.802 15.107 1.054 1.00 0.00 O -HETATM 143 H1 HOH A 48 14.637 14.642 1.001 1.00 0.00 H -HETATM 144 H2 HOH A 48 13.751 15.602 0.236 1.00 0.00 H -HETATM 145 O HOH A 49 18.136 12.657 14.221 1.00 0.00 O -HETATM 146 H1 HOH A 49 18.311 13.585 14.062 1.00 0.00 H -HETATM 147 H2 HOH A 49 18.686 12.198 13.586 1.00 0.00 H -HETATM 148 O HOH A 50 26.910 16.734 19.333 1.00 0.00 O -HETATM 149 H1 HOH A 50 27.632 16.108 19.281 1.00 0.00 H -HETATM 150 H2 HOH A 50 26.126 16.212 19.165 1.00 0.00 H -HETATM 151 O HOH A 51 22.810 13.536 22.521 1.00 0.00 O -HETATM 152 H1 HOH A 51 22.710 14.468 22.713 1.00 0.00 H -HETATM 153 H2 HOH A 51 22.018 13.131 22.875 1.00 0.00 H -HETATM 154 O HOH A 52 17.688 9.296 3.533 1.00 0.00 O -HETATM 155 H1 HOH A 52 18.465 9.825 3.350 1.00 0.00 H -HETATM 156 H2 HOH A 52 18.035 8.443 3.796 1.00 0.00 H -HETATM 157 O HOH A 53 23.003 22.354 15.044 1.00 0.00 O -HETATM 158 H1 HOH A 53 23.839 21.962 15.295 1.00 0.00 H -HETATM 159 H2 HOH A 53 22.819 22.991 15.734 1.00 0.00 H -HETATM 160 O HOH A 54 15.187 4.700 4.641 1.00 0.00 O -HETATM 161 H1 HOH A 54 14.704 3.895 4.454 1.00 0.00 H -HETATM 162 H2 HOH A 54 14.631 5.174 5.260 1.00 0.00 H -HETATM 163 O HOH A 55 4.374 20.841 0.006 1.00 0.00 O -HETATM 164 H1 HOH A 55 4.168 20.337 0.793 1.00 0.00 H -HETATM 165 H2 HOH A 55 5.219 21.249 0.197 1.00 0.00 H -HETATM 166 O HOH A 56 22.101 3.508 18.782 1.00 0.00 O -HETATM 167 H1 HOH A 56 21.960 4.413 18.507 1.00 0.00 H -HETATM 168 H2 HOH A 56 22.114 3.008 17.966 1.00 0.00 H -HETATM 169 O HOH A 57 25.510 25.926 3.875 1.00 0.00 O -HETATM 170 H1 HOH A 57 25.574 26.371 3.031 1.00 0.00 H -HETATM 171 H2 HOH A 57 26.136 25.204 3.814 1.00 0.00 H -HETATM 172 O HOH A 58 15.961 14.814 4.586 1.00 0.00 O -HETATM 173 H1 HOH A 58 15.598 15.601 4.180 1.00 0.00 H -HETATM 174 H2 HOH A 58 15.215 14.404 5.024 1.00 0.00 H -HETATM 175 O HOH A 59 24.243 2.457 10.886 1.00 0.00 O -HETATM 176 H1 HOH A 59 24.410 2.484 9.944 1.00 0.00 H -HETATM 177 H2 HOH A 59 24.400 1.546 11.132 1.00 0.00 H -HETATM 178 O HOH A 60 24.783 23.283 22.104 1.00 0.00 O -HETATM 179 H1 HOH A 60 25.149 23.987 21.568 1.00 0.00 H -HETATM 180 H2 HOH A 60 23.999 23.664 22.498 1.00 0.00 H -HETATM 181 O HOH A 61 23.939 4.439 22.779 1.00 0.00 O -HETATM 182 H1 HOH A 61 24.035 5.188 22.191 1.00 0.00 H -HETATM 183 H2 HOH A 61 24.507 3.765 22.404 1.00 0.00 H -HETATM 184 O HOH A 62 16.622 28.088 5.727 1.00 0.00 O -HETATM 185 H1 HOH A 62 17.113 27.624 5.048 1.00 0.00 H -HETATM 186 H2 HOH A 62 15.861 28.446 5.270 1.00 0.00 H -HETATM 187 O HOH A 63 1.574 8.527 11.379 1.00 0.00 O -HETATM 188 H1 HOH A 63 1.337 9.193 12.024 1.00 0.00 H -HETATM 189 H2 HOH A 63 1.843 7.772 11.902 1.00 0.00 H -HETATM 190 O HOH A 64 3.556 28.966 5.821 1.00 0.00 O -HETATM 191 H1 HOH A 64 4.235 28.670 5.215 1.00 0.00 H -HETATM 192 H2 HOH A 64 4.037 29.381 6.537 1.00 0.00 H -HETATM 193 O HOH A 65 16.647 20.683 8.498 1.00 0.00 O -HETATM 194 H1 HOH A 65 16.551 21.541 8.085 1.00 0.00 H -HETATM 195 H2 HOH A 65 16.510 20.057 7.787 1.00 0.00 H -HETATM 196 O HOH A 66 21.790 25.724 3.419 1.00 0.00 O -HETATM 197 H1 HOH A 66 22.451 25.247 3.922 1.00 0.00 H -HETATM 198 H2 HOH A 66 21.313 26.234 4.074 1.00 0.00 H -HETATM 199 O HOH A 67 18.558 17.268 20.306 1.00 0.00 O -HETATM 200 H1 HOH A 67 18.217 16.402 20.528 1.00 0.00 H -HETATM 201 H2 HOH A 67 17.780 17.792 20.115 1.00 0.00 H -HETATM 202 O HOH A 68 9.796 25.906 0.884 1.00 0.00 O -HETATM 203 H1 HOH A 68 9.508 26.089 -0.010 1.00 0.00 H -HETATM 204 H2 HOH A 68 10.501 26.534 1.043 1.00 0.00 H -HETATM 205 O HOH A 69 19.253 20.817 23.504 1.00 0.00 O -HETATM 206 H1 HOH A 69 18.327 20.929 23.718 1.00 0.00 H -HETATM 207 H2 HOH A 69 19.544 20.096 24.062 1.00 0.00 H -HETATM 208 O HOH A 70 10.054 16.019 18.556 1.00 0.00 O -HETATM 209 H1 HOH A 70 10.667 16.753 18.583 1.00 0.00 H -HETATM 210 H2 HOH A 70 10.582 15.275 18.267 1.00 0.00 H -HETATM 211 O HOH A 71 1.412 21.087 19.958 1.00 0.00 O -HETATM 212 H1 HOH A 71 0.572 21.525 19.817 1.00 0.00 H -HETATM 213 H2 HOH A 71 1.969 21.758 20.353 1.00 0.00 H -HETATM 214 O HOH A 72 0.200 21.513 8.790 1.00 0.00 O -HETATM 215 H1 HOH A 72 0.780 22.237 8.551 1.00 0.00 H -HETATM 216 H2 HOH A 72 0.716 20.726 8.618 1.00 0.00 H -HETATM 217 O HOH A 73 9.276 4.405 24.647 1.00 0.00 O -HETATM 218 H1 HOH A 73 9.998 4.798 25.138 1.00 0.00 H -HETATM 219 H2 HOH A 73 9.699 3.966 23.909 1.00 0.00 H -HETATM 220 O HOH A 74 8.226 29.287 22.232 1.00 0.00 O -HETATM 221 H1 HOH A 74 7.393 29.239 22.703 1.00 0.00 H -HETATM 222 H2 HOH A 74 8.587 28.403 22.292 1.00 0.00 H -HETATM 223 O HOH A 75 23.254 9.550 25.472 1.00 0.00 O -HETATM 224 H1 HOH A 75 23.915 9.910 26.063 1.00 0.00 H -HETATM 225 H2 HOH A 75 23.127 8.650 25.772 1.00 0.00 H -HETATM 226 O HOH A 76 20.720 22.897 22.227 1.00 0.00 O -HETATM 227 H1 HOH A 76 20.256 22.893 21.390 1.00 0.00 H -HETATM 228 H2 HOH A 76 20.111 22.488 22.841 1.00 0.00 H -HETATM 229 O HOH A 77 15.570 28.222 14.486 1.00 0.00 O -HETATM 230 H1 HOH A 77 16.131 28.322 15.255 1.00 0.00 H -HETATM 231 H2 HOH A 77 15.772 27.348 14.153 1.00 0.00 H -HETATM 232 O HOH A 78 26.451 4.453 19.658 1.00 0.00 O -HETATM 233 H1 HOH A 78 26.786 3.754 19.096 1.00 0.00 H -HETATM 234 H2 HOH A 78 26.585 5.253 19.151 1.00 0.00 H -HETATM 235 O HOH A 79 27.903 16.278 5.634 1.00 0.00 O -HETATM 236 H1 HOH A 79 27.115 16.318 5.091 1.00 0.00 H -HETATM 237 H2 HOH A 79 28.528 16.853 5.193 1.00 0.00 H -HETATM 238 O HOH A 80 21.809 19.415 8.068 1.00 0.00 O -HETATM 239 H1 HOH A 80 21.601 19.041 8.924 1.00 0.00 H -HETATM 240 H2 HOH A 80 22.021 18.659 7.521 1.00 0.00 H -HETATM 241 O HOH A 81 12.020 2.939 17.490 1.00 0.00 O -HETATM 242 H1 HOH A 81 11.350 2.932 18.173 1.00 0.00 H -HETATM 243 H2 HOH A 81 11.526 2.936 16.670 1.00 0.00 H -HETATM 244 O HOH A 82 30.447 12.609 5.180 1.00 0.00 O -HETATM 245 H1 HOH A 82 29.813 11.909 5.025 1.00 0.00 H -HETATM 246 H2 HOH A 82 30.716 12.887 4.305 1.00 0.00 H -HETATM 247 O HOH A 83 0.270 28.627 29.534 1.00 0.00 O -HETATM 248 H1 HOH A 83 0.687 29.458 29.306 1.00 0.00 H -HETATM 249 H2 HOH A 83 -0.592 28.876 29.869 1.00 0.00 H -HETATM 250 O HOH A 84 22.880 19.885 20.318 1.00 0.00 O -HETATM 251 H1 HOH A 84 23.057 19.275 19.602 1.00 0.00 H -HETATM 252 H2 HOH A 84 21.935 19.822 20.458 1.00 0.00 H -HETATM 253 O HOH A 85 30.157 30.287 8.821 1.00 0.00 O -HETATM 254 H1 HOH A 85 29.857 29.832 8.034 1.00 0.00 H -HETATM 255 H2 HOH A 85 30.365 31.172 8.522 1.00 0.00 H -HETATM 256 O HOH A 86 4.413 4.574 6.796 1.00 0.00 O -HETATM 257 H1 HOH A 86 4.601 5.147 6.053 1.00 0.00 H -HETATM 258 H2 HOH A 86 5.217 4.071 6.922 1.00 0.00 H -HETATM 259 O HOH A 87 7.869 24.948 14.844 1.00 0.00 O -HETATM 260 H1 HOH A 87 7.254 24.820 14.122 1.00 0.00 H -HETATM 261 H2 HOH A 87 8.191 25.842 14.731 1.00 0.00 H -HETATM 262 O HOH A 88 22.678 12.944 14.590 1.00 0.00 O -HETATM 263 H1 HOH A 88 22.212 13.768 14.734 1.00 0.00 H -HETATM 264 H2 HOH A 88 23.581 13.208 14.410 1.00 0.00 H -HETATM 265 O HOH A 89 29.941 28.900 16.340 1.00 0.00 O -HETATM 266 H1 HOH A 89 30.331 28.087 16.018 1.00 0.00 H -HETATM 267 H2 HOH A 89 30.174 29.554 15.681 1.00 0.00 H -HETATM 268 O HOH A 90 3.308 17.227 0.357 1.00 0.00 O -HETATM 269 H1 HOH A 90 3.328 16.300 0.596 1.00 0.00 H -HETATM 270 H2 HOH A 90 2.633 17.285 -0.320 1.00 0.00 H -HETATM 271 O HOH A 91 25.347 20.324 6.420 1.00 0.00 O -HETATM 272 H1 HOH A 91 25.329 19.694 7.141 1.00 0.00 H -HETATM 273 H2 HOH A 91 26.163 20.134 5.957 1.00 0.00 H -HETATM 274 O HOH A 92 10.071 23.612 22.955 1.00 0.00 O -HETATM 275 H1 HOH A 92 9.532 22.852 23.176 1.00 0.00 H -HETATM 276 H2 HOH A 92 9.716 24.322 23.490 1.00 0.00 H -HETATM 277 O HOH A 93 6.724 10.093 28.872 1.00 0.00 O -HETATM 278 H1 HOH A 93 6.122 10.832 28.959 1.00 0.00 H -HETATM 279 H2 HOH A 93 6.155 9.332 28.759 1.00 0.00 H -HETATM 280 O HOH A 94 9.614 12.910 23.956 1.00 0.00 O -HETATM 281 H1 HOH A 94 10.316 12.474 24.440 1.00 0.00 H -HETATM 282 H2 HOH A 94 9.994 13.747 23.687 1.00 0.00 H -HETATM 283 O HOH A 95 24.586 25.398 11.251 1.00 0.00 O -HETATM 284 H1 HOH A 95 24.321 24.634 10.740 1.00 0.00 H -HETATM 285 H2 HOH A 95 25.055 25.953 10.628 1.00 0.00 H -HETATM 286 O HOH A 96 3.213 21.952 6.229 1.00 0.00 O -HETATM 287 H1 HOH A 96 2.454 22.019 5.649 1.00 0.00 H -HETATM 288 H2 HOH A 96 3.938 22.312 5.717 1.00 0.00 H -HETATM 289 O HOH A 97 2.374 22.324 15.959 1.00 0.00 O -HETATM 290 H1 HOH A 97 3.116 22.331 16.564 1.00 0.00 H -HETATM 291 H2 HOH A 97 1.606 22.225 16.521 1.00 0.00 H -HETATM 292 O HOH A 98 29.705 18.032 4.675 1.00 0.00 O -HETATM 293 H1 HOH A 98 30.346 17.628 5.259 1.00 0.00 H -HETATM 294 H2 HOH A 98 30.106 17.983 3.807 1.00 0.00 H -HETATM 295 O HOH A 99 11.773 27.797 1.089 1.00 0.00 O -HETATM 296 H1 HOH A 99 12.369 27.368 1.703 1.00 0.00 H -HETATM 297 H2 HOH A 99 12.345 28.160 0.413 1.00 0.00 H -HETATM 298 O HOH A 100 7.683 7.004 16.954 1.00 0.00 O -HETATM 299 H1 HOH A 100 8.288 7.744 16.899 1.00 0.00 H -HETATM 300 H2 HOH A 100 6.936 7.342 17.448 1.00 0.00 H -HETATM 301 O HOH A 101 3.196 7.397 26.946 1.00 0.00 O -HETATM 302 H1 HOH A 101 3.282 7.830 26.097 1.00 0.00 H -HETATM 303 H2 HOH A 101 2.274 7.504 27.178 1.00 0.00 H -HETATM 304 O HOH A 102 14.194 24.970 22.781 1.00 0.00 O -HETATM 305 H1 HOH A 102 13.680 25.729 23.056 1.00 0.00 H -HETATM 306 H2 HOH A 102 15.035 25.075 23.227 1.00 0.00 H -HETATM 307 O HOH A 103 20.056 14.284 25.889 1.00 0.00 O -HETATM 308 H1 HOH A 103 20.955 14.388 26.202 1.00 0.00 H -HETATM 309 H2 HOH A 103 19.989 14.886 25.148 1.00 0.00 H -HETATM 310 O HOH A 104 5.377 17.383 3.970 1.00 0.00 O -HETATM 311 H1 HOH A 104 4.867 16.663 4.341 1.00 0.00 H -HETATM 312 H2 HOH A 104 6.235 17.001 3.788 1.00 0.00 H -HETATM 313 O HOH A 105 14.269 1.607 14.671 1.00 0.00 O -HETATM 314 H1 HOH A 105 13.381 1.507 14.327 1.00 0.00 H -HETATM 315 H2 HOH A 105 14.156 1.623 15.622 1.00 0.00 H -HETATM 316 O HOH A 106 28.968 16.929 29.993 1.00 0.00 O -HETATM 317 H1 HOH A 106 29.040 17.656 29.374 1.00 0.00 H -HETATM 318 H2 HOH A 106 28.459 17.285 30.721 1.00 0.00 H -HETATM 319 O HOH A 107 29.651 25.779 2.756 1.00 0.00 O -HETATM 320 H1 HOH A 107 29.802 25.376 1.901 1.00 0.00 H -HETATM 321 H2 HOH A 107 30.519 25.824 3.157 1.00 0.00 H -HETATM 322 O HOH A 108 26.549 2.612 1.491 1.00 0.00 O -HETATM 323 H1 HOH A 108 27.503 2.691 1.462 1.00 0.00 H -HETATM 324 H2 HOH A 108 26.269 3.302 2.092 1.00 0.00 H -HETATM 325 O HOH A 109 13.034 20.062 28.823 1.00 0.00 O -HETATM 326 H1 HOH A 109 12.230 19.887 29.312 1.00 0.00 H -HETATM 327 H2 HOH A 109 13.337 20.908 29.154 1.00 0.00 H -HETATM 328 O HOH A 110 19.955 9.254 15.043 1.00 0.00 O -HETATM 329 H1 HOH A 110 19.984 9.323 14.089 1.00 0.00 H -HETATM 330 H2 HOH A 110 20.320 8.389 15.233 1.00 0.00 H -HETATM 331 O HOH A 111 3.529 8.464 24.508 1.00 0.00 O -HETATM 332 H1 HOH A 111 3.232 9.295 24.880 1.00 0.00 H -HETATM 333 H2 HOH A 111 3.941 8.706 23.679 1.00 0.00 H -HETATM 334 O HOH A 112 7.726 13.426 1.148 1.00 0.00 O -HETATM 335 H1 HOH A 112 8.106 13.540 2.019 1.00 0.00 H -HETATM 336 H2 HOH A 112 6.852 13.072 1.312 1.00 0.00 H -HETATM 337 O HOH A 113 25.704 27.350 26.305 1.00 0.00 O -HETATM 338 H1 HOH A 113 25.504 28.053 26.924 1.00 0.00 H -HETATM 339 H2 HOH A 113 24.962 26.750 26.376 1.00 0.00 H -HETATM 340 O HOH A 114 23.468 7.209 26.564 1.00 0.00 O -HETATM 341 H1 HOH A 114 24.039 6.584 26.117 1.00 0.00 H -HETATM 342 H2 HOH A 114 23.847 7.298 27.438 1.00 0.00 H -HETATM 343 O HOH A 115 13.335 18.441 5.418 1.00 0.00 O -HETATM 344 H1 HOH A 115 13.442 18.774 4.527 1.00 0.00 H -HETATM 345 H2 HOH A 115 12.721 19.050 5.829 1.00 0.00 H -HETATM 346 O HOH A 116 14.236 15.991 29.467 1.00 0.00 O -HETATM 347 H1 HOH A 116 14.913 15.844 28.806 1.00 0.00 H -HETATM 348 H2 HOH A 116 13.418 16.015 28.971 1.00 0.00 H -HETATM 349 O HOH A 117 1.420 28.424 24.518 1.00 0.00 O -HETATM 350 H1 HOH A 117 2.092 27.921 24.058 1.00 0.00 H -HETATM 351 H2 HOH A 117 1.851 28.725 25.318 1.00 0.00 H -HETATM 352 O HOH A 118 26.438 1.993 15.519 1.00 0.00 O -HETATM 353 H1 HOH A 118 25.845 1.246 15.592 1.00 0.00 H -HETATM 354 H2 HOH A 118 26.026 2.563 14.869 1.00 0.00 H -HETATM 355 O HOH A 119 4.294 11.480 16.396 1.00 0.00 O -HETATM 356 H1 HOH A 119 4.350 12.172 15.737 1.00 0.00 H -HETATM 357 H2 HOH A 119 3.465 11.643 16.845 1.00 0.00 H -HETATM 358 O HOH A 120 8.600 20.667 8.402 1.00 0.00 O -HETATM 359 H1 HOH A 120 8.408 19.748 8.215 1.00 0.00 H -HETATM 360 H2 HOH A 120 7.806 20.997 8.823 1.00 0.00 H -HETATM 361 O HOH A 121 2.623 14.250 23.250 1.00 0.00 O -HETATM 362 H1 HOH A 121 3.166 14.928 23.654 1.00 0.00 H -HETATM 363 H2 HOH A 121 2.087 13.913 23.968 1.00 0.00 H -HETATM 364 O HOH A 122 12.179 12.304 0.749 1.00 0.00 O -HETATM 365 H1 HOH A 122 11.620 11.545 0.920 1.00 0.00 H -HETATM 366 H2 HOH A 122 11.568 13.033 0.644 1.00 0.00 H -HETATM 367 O HOH A 123 24.960 4.540 5.929 1.00 0.00 O -HETATM 368 H1 HOH A 123 24.124 4.109 6.106 1.00 0.00 H -HETATM 369 H2 HOH A 123 25.548 4.213 6.610 1.00 0.00 H -HETATM 370 O HOH A 124 10.033 9.899 21.226 1.00 0.00 O -HETATM 371 H1 HOH A 124 10.650 10.323 20.629 1.00 0.00 H -HETATM 372 H2 HOH A 124 10.002 8.989 20.933 1.00 0.00 H -HETATM 373 O HOH A 125 8.446 11.149 5.320 1.00 0.00 O -HETATM 374 H1 HOH A 125 9.230 10.722 4.976 1.00 0.00 H -HETATM 375 H2 HOH A 125 7.885 10.428 5.604 1.00 0.00 H -HETATM 376 O HOH A 126 21.417 26.696 29.950 1.00 0.00 O -HETATM 377 H1 HOH A 126 21.744 27.035 29.117 1.00 0.00 H -HETATM 378 H2 HOH A 126 21.204 25.780 29.769 1.00 0.00 H -HETATM 379 O HOH A 127 11.230 29.680 19.624 1.00 0.00 O -HETATM 380 H1 HOH A 127 11.981 29.647 19.030 1.00 0.00 H -HETATM 381 H2 HOH A 127 10.652 30.341 19.243 1.00 0.00 H -HETATM 382 O HOH A 128 23.172 17.916 18.604 1.00 0.00 O -HETATM 383 H1 HOH A 128 23.195 18.149 17.676 1.00 0.00 H -HETATM 384 H2 HOH A 128 23.680 17.107 18.661 1.00 0.00 H -HETATM 385 O HOH A 129 13.461 15.159 15.949 1.00 0.00 O -HETATM 386 H1 HOH A 129 14.171 15.777 15.774 1.00 0.00 H -HETATM 387 H2 HOH A 129 12.784 15.385 15.311 1.00 0.00 H -HETATM 388 O HOH A 130 13.006 27.414 22.895 1.00 0.00 O -HETATM 389 H1 HOH A 130 12.341 27.358 23.582 1.00 0.00 H -HETATM 390 H2 HOH A 130 12.509 27.376 22.078 1.00 0.00 H -HETATM 391 O HOH A 131 22.327 11.695 1.065 1.00 0.00 O -HETATM 392 H1 HOH A 131 22.685 11.779 0.181 1.00 0.00 H -HETATM 393 H2 HOH A 131 21.743 10.937 1.016 1.00 0.00 H -HETATM 394 O HOH A 132 12.104 16.870 13.617 1.00 0.00 O -HETATM 395 H1 HOH A 132 12.495 17.689 13.921 1.00 0.00 H -HETATM 396 H2 HOH A 132 11.297 16.786 14.126 1.00 0.00 H -HETATM 397 O HOH A 133 5.906 23.631 28.037 1.00 0.00 O -HETATM 398 H1 HOH A 133 5.696 24.470 27.628 1.00 0.00 H -HETATM 399 H2 HOH A 133 5.140 23.428 28.575 1.00 0.00 H -HETATM 400 O HOH A 134 27.303 20.582 13.994 1.00 0.00 O -HETATM 401 H1 HOH A 134 28.099 20.515 14.522 1.00 0.00 H -HETATM 402 H2 HOH A 134 27.223 19.727 13.572 1.00 0.00 H -HETATM 403 O HOH A 135 4.680 19.828 7.485 1.00 0.00 O -HETATM 404 H1 HOH A 135 4.906 20.431 8.194 1.00 0.00 H -HETATM 405 H2 HOH A 135 4.062 20.318 6.942 1.00 0.00 H -HETATM 406 O HOH A 136 2.752 5.318 8.669 1.00 0.00 O -HETATM 407 H1 HOH A 136 3.400 4.871 8.124 1.00 0.00 H -HETATM 408 H2 HOH A 136 3.038 6.232 8.681 1.00 0.00 H -HETATM 409 O HOH A 137 17.796 4.525 5.230 1.00 0.00 O -HETATM 410 H1 HOH A 137 17.976 3.675 4.829 1.00 0.00 H -HETATM 411 H2 HOH A 137 16.895 4.724 4.976 1.00 0.00 H -HETATM 412 O HOH A 138 2.400 17.247 17.071 1.00 0.00 O -HETATM 413 H1 HOH A 138 2.684 17.385 16.167 1.00 0.00 H -HETATM 414 H2 HOH A 138 2.544 18.091 17.499 1.00 0.00 H -HETATM 415 O HOH A 139 28.896 1.227 30.414 1.00 0.00 O -HETATM 416 H1 HOH A 139 28.878 0.283 30.573 1.00 0.00 H -HETATM 417 H2 HOH A 139 28.971 1.616 31.285 1.00 0.00 H -HETATM 418 O HOH A 140 22.428 14.768 26.893 1.00 0.00 O -HETATM 419 H1 HOH A 140 23.044 14.149 26.501 1.00 0.00 H -HETATM 420 H2 HOH A 140 22.894 15.604 26.890 1.00 0.00 H -HETATM 421 O HOH A 141 14.625 8.311 24.957 1.00 0.00 O -HETATM 422 H1 HOH A 141 15.269 8.661 25.572 1.00 0.00 H -HETATM 423 H2 HOH A 141 15.112 8.193 24.141 1.00 0.00 H -HETATM 424 O HOH A 142 22.568 23.673 17.422 1.00 0.00 O -HETATM 425 H1 HOH A 142 22.138 23.920 18.242 1.00 0.00 H -HETATM 426 H2 HOH A 142 23.139 22.943 17.661 1.00 0.00 H -HETATM 427 O HOH A 143 17.131 7.654 16.021 1.00 0.00 O -HETATM 428 H1 HOH A 143 16.282 7.618 16.461 1.00 0.00 H -HETATM 429 H2 HOH A 143 17.383 8.577 16.060 1.00 0.00 H -HETATM 430 O HOH A 144 11.541 1.943 13.514 1.00 0.00 O -HETATM 431 H1 HOH A 144 11.614 2.616 12.838 1.00 0.00 H -HETATM 432 H2 HOH A 144 11.017 2.351 14.203 1.00 0.00 H -HETATM 433 O HOH A 145 2.138 19.852 29.740 1.00 0.00 O -HETATM 434 H1 HOH A 145 2.962 20.239 30.036 1.00 0.00 H -HETATM 435 H2 HOH A 145 1.500 20.109 30.406 1.00 0.00 H -HETATM 436 O HOH A 146 26.348 9.147 19.700 1.00 0.00 O -HETATM 437 H1 HOH A 146 26.052 10.032 19.485 1.00 0.00 H -HETATM 438 H2 HOH A 146 26.115 9.033 20.621 1.00 0.00 H -HETATM 439 O HOH A 147 21.266 5.845 17.783 1.00 0.00 O -HETATM 440 H1 HOH A 147 20.332 5.949 17.965 1.00 0.00 H -HETATM 441 H2 HOH A 147 21.393 6.265 16.932 1.00 0.00 H -HETATM 442 O HOH A 148 3.508 12.468 11.739 1.00 0.00 O -HETATM 443 H1 HOH A 148 2.686 12.323 11.272 1.00 0.00 H -HETATM 444 H2 HOH A 148 3.736 11.610 12.097 1.00 0.00 H -HETATM 445 O HOH A 149 9.483 3.343 19.132 1.00 0.00 O -HETATM 446 H1 HOH A 149 8.693 3.715 18.741 1.00 0.00 H -HETATM 447 H2 HOH A 149 9.718 3.955 19.829 1.00 0.00 H -HETATM 448 O HOH A 150 22.268 3.789 6.311 1.00 0.00 O -HETATM 449 H1 HOH A 150 22.039 3.044 6.866 1.00 0.00 H -HETATM 450 H2 HOH A 150 22.322 3.424 5.428 1.00 0.00 H -HETATM 451 O HOH A 151 29.489 23.751 12.150 1.00 0.00 O -HETATM 452 H1 HOH A 151 29.559 22.866 11.792 1.00 0.00 H -HETATM 453 H2 HOH A 151 28.631 23.771 12.574 1.00 0.00 H -HETATM 454 O HOH A 152 1.085 25.125 12.060 1.00 0.00 O -HETATM 455 H1 HOH A 152 0.242 24.672 12.060 1.00 0.00 H -HETATM 456 H2 HOH A 152 1.451 24.950 12.927 1.00 0.00 H -HETATM 457 O HOH A 153 15.680 4.031 19.181 1.00 0.00 O -HETATM 458 H1 HOH A 153 16.135 3.195 19.075 1.00 0.00 H -HETATM 459 H2 HOH A 153 16.314 4.594 19.625 1.00 0.00 H -HETATM 460 O HOH A 154 30.248 11.512 29.785 1.00 0.00 O -HETATM 461 H1 HOH A 154 30.279 11.357 28.841 1.00 0.00 H -HETATM 462 H2 HOH A 154 29.317 11.472 30.004 1.00 0.00 H -HETATM 463 O HOH A 155 23.594 24.580 5.144 1.00 0.00 O -HETATM 464 H1 HOH A 155 23.918 24.235 5.975 1.00 0.00 H -HETATM 465 H2 HOH A 155 24.316 25.108 4.804 1.00 0.00 H -HETATM 466 O HOH A 156 28.068 12.631 25.934 1.00 0.00 O -HETATM 467 H1 HOH A 156 28.619 13.280 25.498 1.00 0.00 H -HETATM 468 H2 HOH A 156 27.758 12.065 25.227 1.00 0.00 H -HETATM 469 O HOH A 157 2.500 24.115 26.076 1.00 0.00 O -HETATM 470 H1 HOH A 157 2.877 23.242 25.969 1.00 0.00 H -HETATM 471 H2 HOH A 157 3.252 24.683 26.242 1.00 0.00 H -HETATM 472 O HOH A 158 17.971 14.792 17.746 1.00 0.00 O -HETATM 473 H1 HOH A 158 17.473 15.582 17.537 1.00 0.00 H -HETATM 474 H2 HOH A 158 17.332 14.082 17.687 1.00 0.00 H -HETATM 475 O HOH A 159 14.782 4.320 14.200 1.00 0.00 O -HETATM 476 H1 HOH A 159 14.584 4.691 15.060 1.00 0.00 H -HETATM 477 H2 HOH A 159 14.646 3.378 14.309 1.00 0.00 H -HETATM 478 O HOH A 160 14.964 19.485 26.801 1.00 0.00 O -HETATM 479 H1 HOH A 160 14.376 19.740 27.513 1.00 0.00 H -HETATM 480 H2 HOH A 160 14.661 19.991 26.047 1.00 0.00 H -HETATM 481 O HOH A 161 25.658 18.791 8.540 1.00 0.00 O -HETATM 482 H1 HOH A 161 26.144 19.328 9.166 1.00 0.00 H -HETATM 483 H2 HOH A 161 26.265 18.090 8.303 1.00 0.00 H -HETATM 484 O HOH A 162 10.442 31.020 22.020 1.00 0.00 O -HETATM 485 H1 HOH A 162 9.570 30.638 21.915 1.00 0.00 H -HETATM 486 H2 HOH A 162 10.966 30.615 21.329 1.00 0.00 H -HETATM 487 O HOH A 163 12.650 8.581 9.765 1.00 0.00 O -HETATM 488 H1 HOH A 163 11.896 8.224 10.235 1.00 0.00 H -HETATM 489 H2 HOH A 163 13.366 8.549 10.401 1.00 0.00 H -HETATM 490 O HOH A 164 14.137 8.050 11.844 1.00 0.00 O -HETATM 491 H1 HOH A 164 15.053 8.283 11.693 1.00 0.00 H -HETATM 492 H2 HOH A 164 13.830 8.688 12.488 1.00 0.00 H -HETATM 493 O HOH A 165 8.039 6.192 28.571 1.00 0.00 O -HETATM 494 H1 HOH A 165 8.473 7.025 28.388 1.00 0.00 H -HETATM 495 H2 HOH A 165 8.649 5.724 29.141 1.00 0.00 H -HETATM 496 O HOH A 166 29.264 5.967 24.964 1.00 0.00 O -HETATM 497 H1 HOH A 166 29.803 6.694 24.652 1.00 0.00 H -HETATM 498 H2 HOH A 166 29.504 5.231 24.401 1.00 0.00 H -HETATM 499 O HOH A 167 19.067 24.676 28.639 1.00 0.00 O -HETATM 500 H1 HOH A 167 18.428 24.009 28.890 1.00 0.00 H -HETATM 501 H2 HOH A 167 19.340 24.427 27.756 1.00 0.00 H -HETATM 502 O HOH A 168 6.872 30.072 27.251 1.00 0.00 O -HETATM 503 H1 HOH A 168 7.001 30.861 27.777 1.00 0.00 H -HETATM 504 H2 HOH A 168 6.317 30.355 26.525 1.00 0.00 H -HETATM 505 O HOH A 169 20.644 14.699 11.197 1.00 0.00 O -HETATM 506 H1 HOH A 169 21.519 14.670 10.807 1.00 0.00 H -HETATM 507 H2 HOH A 169 20.137 15.253 10.604 1.00 0.00 H -HETATM 508 O HOH A 170 15.899 15.565 27.380 1.00 0.00 O -HETATM 509 H1 HOH A 170 15.644 14.646 27.297 1.00 0.00 H -HETATM 510 H2 HOH A 170 16.836 15.537 27.574 1.00 0.00 H -HETATM 511 O HOH A 171 13.721 20.324 16.979 1.00 0.00 O -HETATM 512 H1 HOH A 171 13.651 21.264 16.808 1.00 0.00 H -HETATM 513 H2 HOH A 171 14.112 20.267 17.851 1.00 0.00 H -HETATM 514 O HOH A 172 18.494 12.190 22.128 1.00 0.00 O -HETATM 515 H1 HOH A 172 19.354 12.294 22.536 1.00 0.00 H -HETATM 516 H2 HOH A 172 18.658 11.642 21.361 1.00 0.00 H -HETATM 517 O HOH A 173 3.101 27.092 15.589 1.00 0.00 O -HETATM 518 H1 HOH A 173 3.062 27.410 16.491 1.00 0.00 H -HETATM 519 H2 HOH A 173 3.834 27.568 15.198 1.00 0.00 H -HETATM 520 O HOH A 174 17.284 6.649 9.530 1.00 0.00 O -HETATM 521 H1 HOH A 174 17.673 5.987 8.958 1.00 0.00 H -HETATM 522 H2 HOH A 174 18.004 6.930 10.095 1.00 0.00 H -HETATM 523 O HOH A 175 27.063 25.292 23.086 1.00 0.00 O -HETATM 524 H1 HOH A 175 26.784 25.317 22.171 1.00 0.00 H -HETATM 525 H2 HOH A 175 26.854 24.404 23.377 1.00 0.00 H -HETATM 526 O HOH A 176 13.149 27.667 5.054 1.00 0.00 O -HETATM 527 H1 HOH A 176 13.611 27.317 5.815 1.00 0.00 H -HETATM 528 H2 HOH A 176 13.590 28.495 4.865 1.00 0.00 H -HETATM 529 O HOH A 177 23.600 7.457 10.788 1.00 0.00 O -HETATM 530 H1 HOH A 177 22.688 7.228 10.608 1.00 0.00 H -HETATM 531 H2 HOH A 177 24.102 6.979 10.128 1.00 0.00 H -HETATM 532 O HOH A 178 16.885 13.196 24.183 1.00 0.00 O -HETATM 533 H1 HOH A 178 17.127 12.808 25.024 1.00 0.00 H -HETATM 534 H2 HOH A 178 17.278 12.617 23.530 1.00 0.00 H -HETATM 535 O HOH A 179 9.598 0.738 18.482 1.00 0.00 O -HETATM 536 H1 HOH A 179 9.523 1.625 18.834 1.00 0.00 H -HETATM 537 H2 HOH A 179 9.293 0.812 17.578 1.00 0.00 H -HETATM 538 O HOH A 180 17.922 16.516 0.289 1.00 0.00 O -HETATM 539 H1 HOH A 180 18.704 16.764 -0.204 1.00 0.00 H -HETATM 540 H2 HOH A 180 17.967 15.561 0.345 1.00 0.00 H -HETATM 541 O HOH A 181 4.093 13.352 14.287 1.00 0.00 O -HETATM 542 H1 HOH A 181 4.735 14.039 14.108 1.00 0.00 H -HETATM 543 H2 HOH A 181 3.906 12.968 13.430 1.00 0.00 H -HETATM 544 O HOH A 182 0.435 2.070 8.391 1.00 0.00 O -HETATM 545 H1 HOH A 182 0.123 2.945 8.624 1.00 0.00 H -HETATM 546 H2 HOH A 182 0.649 2.132 7.460 1.00 0.00 H -HETATM 547 O HOH A 183 23.909 18.234 23.168 1.00 0.00 O -HETATM 548 H1 HOH A 183 24.715 17.767 22.947 1.00 0.00 H -HETATM 549 H2 HOH A 183 24.023 19.104 22.785 1.00 0.00 H -HETATM 550 O HOH A 184 8.817 15.373 7.676 1.00 0.00 O -HETATM 551 H1 HOH A 184 8.416 14.507 7.752 1.00 0.00 H -HETATM 552 H2 HOH A 184 9.571 15.342 8.264 1.00 0.00 H -HETATM 553 O HOH A 185 5.089 27.960 28.227 1.00 0.00 O -HETATM 554 H1 HOH A 185 5.448 27.544 29.011 1.00 0.00 H -HETATM 555 H2 HOH A 185 5.666 28.706 28.065 1.00 0.00 H -HETATM 556 O HOH A 186 15.915 8.633 8.343 1.00 0.00 O -HETATM 557 H1 HOH A 186 16.631 9.068 7.880 1.00 0.00 H -HETATM 558 H2 HOH A 186 16.317 7.857 8.734 1.00 0.00 H -HETATM 559 O HOH A 187 5.320 30.638 19.741 1.00 0.00 O -HETATM 560 H1 HOH A 187 4.854 29.903 20.141 1.00 0.00 H -HETATM 561 H2 HOH A 187 6.226 30.338 19.670 1.00 0.00 H -HETATM 562 O HOH A 188 18.717 27.750 14.371 1.00 0.00 O -HETATM 563 H1 HOH A 188 18.682 27.855 13.421 1.00 0.00 H -HETATM 564 H2 HOH A 188 18.517 28.620 14.716 1.00 0.00 H -HETATM 565 O HOH A 189 18.416 18.610 4.850 1.00 0.00 O -HETATM 566 H1 HOH A 189 18.139 18.372 3.965 1.00 0.00 H -HETATM 567 H2 HOH A 189 18.986 19.369 4.728 1.00 0.00 H -HETATM 568 O HOH A 190 14.038 12.656 9.712 1.00 0.00 O -HETATM 569 H1 HOH A 190 14.642 11.913 9.735 1.00 0.00 H -HETATM 570 H2 HOH A 190 13.992 12.956 10.619 1.00 0.00 H -HETATM 571 O HOH A 191 9.783 4.575 30.062 1.00 0.00 O -HETATM 572 H1 HOH A 191 10.574 4.614 29.525 1.00 0.00 H -HETATM 573 H2 HOH A 191 9.482 3.670 29.981 1.00 0.00 H -HETATM 574 O HOH A 192 1.310 8.521 21.757 1.00 0.00 O -HETATM 575 H1 HOH A 192 1.005 9.164 21.117 1.00 0.00 H -HETATM 576 H2 HOH A 192 2.247 8.696 21.847 1.00 0.00 H -HETATM 577 O HOH A 193 18.511 9.397 29.299 1.00 0.00 O -HETATM 578 H1 HOH A 193 17.578 9.508 29.482 1.00 0.00 H -HETATM 579 H2 HOH A 193 18.614 8.460 29.138 1.00 0.00 H -HETATM 580 O HOH A 194 17.929 28.724 22.604 1.00 0.00 O -HETATM 581 H1 HOH A 194 16.977 28.790 22.682 1.00 0.00 H -HETATM 582 H2 HOH A 194 18.162 27.973 23.149 1.00 0.00 H -HETATM 583 O HOH A 195 14.271 7.789 1.674 1.00 0.00 O -HETATM 584 H1 HOH A 195 14.907 7.121 1.930 1.00 0.00 H -HETATM 585 H2 HOH A 195 14.769 8.607 1.675 1.00 0.00 H -HETATM 586 O HOH A 196 9.217 21.592 26.130 1.00 0.00 O -HETATM 587 H1 HOH A 196 8.909 21.536 25.225 1.00 0.00 H -HETATM 588 H2 HOH A 196 10.028 21.085 26.138 1.00 0.00 H -HETATM 589 O HOH A 197 25.555 8.440 22.191 1.00 0.00 O -HETATM 590 H1 HOH A 197 26.421 8.227 22.539 1.00 0.00 H -HETATM 591 H2 HOH A 197 25.222 7.609 21.852 1.00 0.00 H -HETATM 592 O HOH A 198 28.745 15.455 21.910 1.00 0.00 O -HETATM 593 H1 HOH A 198 28.627 14.518 22.066 1.00 0.00 H -HETATM 594 H2 HOH A 198 29.090 15.508 21.018 1.00 0.00 H -HETATM 595 O HOH A 199 20.705 19.613 0.661 1.00 0.00 O -HETATM 596 H1 HOH A 199 21.253 19.698 1.441 1.00 0.00 H -HETATM 597 H2 HOH A 199 19.816 19.785 0.973 1.00 0.00 H -HETATM 598 O HOH A 200 1.805 10.603 20.078 1.00 0.00 O -HETATM 599 H1 HOH A 200 1.946 10.712 19.137 1.00 0.00 H -HETATM 600 H2 HOH A 200 2.387 11.247 20.483 1.00 0.00 H -HETATM 601 O HOH A 201 15.721 8.714 22.469 1.00 0.00 O -HETATM 602 H1 HOH A 201 15.585 9.651 22.324 1.00 0.00 H -HETATM 603 H2 HOH A 201 16.656 8.581 22.317 1.00 0.00 H -HETATM 604 O HOH A 202 11.333 23.452 13.019 1.00 0.00 O -HETATM 605 H1 HOH A 202 10.593 23.649 12.445 1.00 0.00 H -HETATM 606 H2 HOH A 202 11.981 23.043 12.445 1.00 0.00 H -HETATM 607 O HOH A 203 22.847 8.975 22.819 1.00 0.00 O -HETATM 608 H1 HOH A 203 23.007 9.227 23.729 1.00 0.00 H -HETATM 609 H2 HOH A 203 23.703 8.697 22.493 1.00 0.00 H -HETATM 610 O HOH A 204 8.980 29.674 9.282 1.00 0.00 O -HETATM 611 H1 HOH A 204 9.782 29.191 9.083 1.00 0.00 H -HETATM 612 H2 HOH A 204 8.305 29.246 8.754 1.00 0.00 H -HETATM 613 O HOH A 205 17.884 25.085 11.443 1.00 0.00 O -HETATM 614 H1 HOH A 205 17.692 24.942 10.516 1.00 0.00 H -HETATM 615 H2 HOH A 205 18.151 26.003 11.494 1.00 0.00 H -HETATM 616 O HOH A 206 6.168 17.726 30.619 1.00 0.00 O -HETATM 617 H1 HOH A 206 6.297 18.199 29.797 1.00 0.00 H -HETATM 618 H2 HOH A 206 5.276 17.947 30.885 1.00 0.00 H -HETATM 619 O HOH A 207 5.666 25.416 22.633 1.00 0.00 O -HETATM 620 H1 HOH A 207 5.416 24.493 22.599 1.00 0.00 H -HETATM 621 H2 HOH A 207 6.271 25.528 21.900 1.00 0.00 H -HETATM 622 O HOH A 208 12.461 19.564 20.482 1.00 0.00 O -HETATM 623 H1 HOH A 208 12.183 18.888 19.863 1.00 0.00 H -HETATM 624 H2 HOH A 208 12.062 20.369 20.153 1.00 0.00 H -HETATM 625 O HOH A 209 1.448 10.313 13.487 1.00 0.00 O -HETATM 626 H1 HOH A 209 1.236 10.079 14.390 1.00 0.00 H -HETATM 627 H2 HOH A 209 2.360 10.044 13.378 1.00 0.00 H -HETATM 628 O HOH A 210 18.388 8.154 21.917 1.00 0.00 O -HETATM 629 H1 HOH A 210 19.164 8.564 21.534 1.00 0.00 H -HETATM 630 H2 HOH A 210 18.668 7.876 22.788 1.00 0.00 H -HETATM 631 O HOH A 211 18.559 4.967 7.825 1.00 0.00 O -HETATM 632 H1 HOH A 211 18.210 4.940 6.934 1.00 0.00 H -HETATM 633 H2 HOH A 211 19.473 5.230 7.717 1.00 0.00 H -HETATM 634 O HOH A 212 7.031 4.128 13.174 1.00 0.00 O -HETATM 635 H1 HOH A 212 6.862 4.747 12.464 1.00 0.00 H -HETATM 636 H2 HOH A 212 6.221 4.120 13.684 1.00 0.00 H -HETATM 637 O HOH A 213 19.981 15.947 23.842 1.00 0.00 O -HETATM 638 H1 HOH A 213 20.602 15.996 23.115 1.00 0.00 H -HETATM 639 H2 HOH A 213 19.124 15.874 23.422 1.00 0.00 H -HETATM 640 O HOH A 214 13.382 3.151 22.896 1.00 0.00 O -HETATM 641 H1 HOH A 214 13.799 3.486 23.690 1.00 0.00 H -HETATM 642 H2 HOH A 214 13.454 3.867 22.266 1.00 0.00 H -HETATM 643 O HOH A 215 11.381 25.841 8.025 1.00 0.00 O -HETATM 644 H1 HOH A 215 11.988 25.147 7.769 1.00 0.00 H -HETATM 645 H2 HOH A 215 10.720 25.850 7.332 1.00 0.00 H -HETATM 646 O HOH A 216 18.209 0.054 30.063 1.00 0.00 O -HETATM 647 H1 HOH A 216 18.720 0.298 29.291 1.00 0.00 H -HETATM 648 H2 HOH A 216 18.861 -0.073 30.752 1.00 0.00 H -HETATM 649 O HOH A 217 8.182 23.213 18.878 1.00 0.00 O -HETATM 650 H1 HOH A 217 8.991 23.080 18.385 1.00 0.00 H -HETATM 651 H2 HOH A 217 7.553 23.526 18.228 1.00 0.00 H -HETATM 652 O HOH A 218 12.901 14.163 25.943 1.00 0.00 O -HETATM 653 H1 HOH A 218 12.596 14.862 26.521 1.00 0.00 H -HETATM 654 H2 HOH A 218 12.275 13.451 26.077 1.00 0.00 H -HETATM 655 O HOH A 219 7.799 16.317 3.797 1.00 0.00 O -HETATM 656 H1 HOH A 219 7.913 15.369 3.724 1.00 0.00 H -HETATM 657 H2 HOH A 219 8.533 16.605 4.340 1.00 0.00 H -HETATM 658 O HOH A 220 5.489 18.399 18.760 1.00 0.00 O -HETATM 659 H1 HOH A 220 4.658 18.852 18.616 1.00 0.00 H -HETATM 660 H2 HOH A 220 5.880 18.332 17.888 1.00 0.00 H -HETATM 661 O HOH A 221 16.560 17.050 17.630 1.00 0.00 O -HETATM 662 H1 HOH A 221 16.023 17.049 16.837 1.00 0.00 H -HETATM 663 H2 HOH A 221 16.844 17.959 17.726 1.00 0.00 H -HETATM 664 O HOH A 222 15.823 15.931 12.305 1.00 0.00 O -HETATM 665 H1 HOH A 222 15.125 16.582 12.375 1.00 0.00 H -HETATM 666 H2 HOH A 222 16.538 16.288 12.831 1.00 0.00 H -HETATM 667 O HOH A 223 19.474 22.790 19.637 1.00 0.00 O -HETATM 668 H1 HOH A 223 18.540 22.987 19.568 1.00 0.00 H -HETATM 669 H2 HOH A 223 19.573 21.940 19.208 1.00 0.00 H -HETATM 670 O HOH A 224 18.565 13.143 28.790 1.00 0.00 O -HETATM 671 H1 HOH A 224 18.285 13.243 29.700 1.00 0.00 H -HETATM 672 H2 HOH A 224 18.365 13.986 28.383 1.00 0.00 H -HETATM 673 O HOH A 225 29.799 30.062 4.683 1.00 0.00 O -HETATM 674 H1 HOH A 225 29.761 29.586 5.512 1.00 0.00 H -HETATM 675 H2 HOH A 225 30.734 30.188 4.520 1.00 0.00 H -HETATM 676 O HOH A 226 27.276 11.035 23.916 1.00 0.00 O -HETATM 677 H1 HOH A 226 26.477 11.357 23.499 1.00 0.00 H -HETATM 678 H2 HOH A 226 27.343 10.122 23.635 1.00 0.00 H -HETATM 679 O HOH A 227 3.886 6.587 17.656 1.00 0.00 O -HETATM 680 H1 HOH A 227 4.485 7.289 17.911 1.00 0.00 H -HETATM 681 H2 HOH A 227 3.995 5.921 18.335 1.00 0.00 H -HETATM 682 O HOH A 228 27.572 10.279 9.631 1.00 0.00 O -HETATM 683 H1 HOH A 228 26.880 9.791 10.078 1.00 0.00 H -HETATM 684 H2 HOH A 228 28.029 10.743 10.332 1.00 0.00 H -HETATM 685 O HOH A 229 1.207 13.159 7.355 1.00 0.00 O -HETATM 686 H1 HOH A 229 1.210 12.266 7.699 1.00 0.00 H -HETATM 687 H2 HOH A 229 0.848 13.074 6.472 1.00 0.00 H -HETATM 688 O HOH A 230 9.198 18.897 23.994 1.00 0.00 O -HETATM 689 H1 HOH A 230 9.208 18.295 24.739 1.00 0.00 H -HETATM 690 H2 HOH A 230 10.043 18.761 23.565 1.00 0.00 H -HETATM 691 O HOH A 231 13.790 21.965 25.349 1.00 0.00 O -HETATM 692 H1 HOH A 231 13.354 22.212 24.534 1.00 0.00 H -HETATM 693 H2 HOH A 231 14.117 22.790 25.707 1.00 0.00 H -HETATM 694 O HOH A 232 27.596 25.943 17.340 1.00 0.00 O -HETATM 695 H1 HOH A 232 27.530 26.893 17.433 1.00 0.00 H -HETATM 696 H2 HOH A 232 27.203 25.758 16.487 1.00 0.00 H -HETATM 697 O HOH A 233 25.603 2.113 29.681 1.00 0.00 O -HETATM 698 H1 HOH A 233 25.810 2.246 30.606 1.00 0.00 H -HETATM 699 H2 HOH A 233 26.249 1.473 29.380 1.00 0.00 H -HETATM 700 O HOH A 234 7.149 13.129 19.704 1.00 0.00 O -HETATM 701 H1 HOH A 234 6.950 13.982 20.090 1.00 0.00 H -HETATM 702 H2 HOH A 234 7.669 12.679 20.369 1.00 0.00 H -HETATM 703 O HOH A 235 8.089 10.285 14.209 1.00 0.00 O -HETATM 704 H1 HOH A 235 8.654 10.121 13.454 1.00 0.00 H -HETATM 705 H2 HOH A 235 8.098 11.237 14.313 1.00 0.00 H -HETATM 706 O HOH A 236 2.832 29.192 26.990 1.00 0.00 O -HETATM 707 H1 HOH A 236 2.406 29.674 27.698 1.00 0.00 H -HETATM 708 H2 HOH A 236 3.501 28.664 27.427 1.00 0.00 H -HETATM 709 O HOH A 237 16.477 18.005 23.695 1.00 0.00 O -HETATM 710 H1 HOH A 237 15.731 17.761 24.242 1.00 0.00 H -HETATM 711 H2 HOH A 237 16.929 17.178 23.523 1.00 0.00 H -HETATM 712 O HOH A 238 4.620 22.421 17.629 1.00 0.00 O -HETATM 713 H1 HOH A 238 5.187 23.163 17.417 1.00 0.00 H -HETATM 714 H2 HOH A 238 5.170 21.650 17.486 1.00 0.00 H -HETATM 715 O HOH A 239 4.936 4.003 14.658 1.00 0.00 O -HETATM 716 H1 HOH A 239 4.095 3.575 14.495 1.00 0.00 H -HETATM 717 H2 HOH A 239 4.706 4.901 14.896 1.00 0.00 H -HETATM 718 O HOH A 240 6.259 5.023 26.571 1.00 0.00 O -HETATM 719 H1 HOH A 240 6.679 4.176 26.725 1.00 0.00 H -HETATM 720 H2 HOH A 240 6.788 5.647 27.068 1.00 0.00 H -HETATM 721 O HOH A 241 24.657 16.349 29.983 1.00 0.00 O -HETATM 722 H1 HOH A 241 25.469 15.905 29.740 1.00 0.00 H -HETATM 723 H2 HOH A 241 24.706 17.198 29.544 1.00 0.00 H -HETATM 724 O HOH A 242 21.856 4.696 2.243 1.00 0.00 O -HETATM 725 H1 HOH A 242 21.329 5.295 2.771 1.00 0.00 H -HETATM 726 H2 HOH A 242 22.146 4.024 2.859 1.00 0.00 H -HETATM 727 O HOH A 243 11.459 28.444 8.619 1.00 0.00 O -HETATM 728 H1 HOH A 243 12.341 28.565 8.970 1.00 0.00 H -HETATM 729 H2 HOH A 243 11.460 27.552 8.271 1.00 0.00 H -HETATM 730 O HOH A 244 25.290 13.198 9.632 1.00 0.00 O -HETATM 731 H1 HOH A 244 25.971 13.626 10.150 1.00 0.00 H -HETATM 732 H2 HOH A 244 25.601 13.260 8.728 1.00 0.00 H -HETATM 733 O HOH A 245 12.474 4.750 2.281 1.00 0.00 O -HETATM 734 H1 HOH A 245 12.874 4.123 2.884 1.00 0.00 H -HETATM 735 H2 HOH A 245 12.247 5.500 2.830 1.00 0.00 H -HETATM 736 O HOH A 246 10.894 2.482 27.821 1.00 0.00 O -HETATM 737 H1 HOH A 246 11.313 3.343 27.847 1.00 0.00 H -HETATM 738 H2 HOH A 246 10.584 2.339 28.716 1.00 0.00 H -HETATM 739 O HOH A 247 16.166 0.228 2.711 1.00 0.00 O -HETATM 740 H1 HOH A 247 16.627 -0.531 2.354 1.00 0.00 H -HETATM 741 H2 HOH A 247 15.425 0.358 2.119 1.00 0.00 H -HETATM 742 O HOH A 248 29.222 0.503 25.829 1.00 0.00 O -HETATM 743 H1 HOH A 248 28.416 0.752 25.378 1.00 0.00 H -HETATM 744 H2 HOH A 248 29.425 -0.370 25.493 1.00 0.00 H -HETATM 745 O HOH A 249 20.250 19.545 21.156 1.00 0.00 O -HETATM 746 H1 HOH A 249 20.066 20.124 21.895 1.00 0.00 H -HETATM 747 H2 HOH A 249 19.728 18.761 21.329 1.00 0.00 H -HETATM 748 O HOH A 250 17.389 4.254 13.646 1.00 0.00 O -HETATM 749 H1 HOH A 250 17.589 3.707 12.886 1.00 0.00 H -HETATM 750 H2 HOH A 250 16.433 4.252 13.698 1.00 0.00 H -HETATM 751 O HOH A 251 23.272 27.569 17.305 1.00 0.00 O -HETATM 752 H1 HOH A 251 22.501 27.732 16.761 1.00 0.00 H -HETATM 753 H2 HOH A 251 23.596 28.442 17.528 1.00 0.00 H -HETATM 754 O HOH A 252 14.584 9.151 19.041 1.00 0.00 O -HETATM 755 H1 HOH A 252 15.429 9.549 19.247 1.00 0.00 H -HETATM 756 H2 HOH A 252 14.755 8.611 18.269 1.00 0.00 H -HETATM 757 O HOH A 253 27.115 20.355 10.497 1.00 0.00 O -HETATM 758 H1 HOH A 253 26.491 20.983 10.861 1.00 0.00 H -HETATM 759 H2 HOH A 253 27.966 20.640 10.832 1.00 0.00 H -HETATM 760 O HOH A 254 25.304 2.375 21.572 1.00 0.00 O -HETATM 761 H1 HOH A 254 25.509 2.827 20.754 1.00 0.00 H -HETATM 762 H2 HOH A 254 26.095 2.469 22.103 1.00 0.00 H -HETATM 763 O HOH A 255 11.196 14.073 4.313 1.00 0.00 O -HETATM 764 H1 HOH A 255 11.623 14.799 4.767 1.00 0.00 H -HETATM 765 H2 HOH A 255 11.428 13.299 4.826 1.00 0.00 H -HETATM 766 O HOH A 256 11.380 19.884 6.564 1.00 0.00 O -HETATM 767 H1 HOH A 256 10.608 19.798 6.004 1.00 0.00 H -HETATM 768 H2 HOH A 256 11.702 20.769 6.394 1.00 0.00 H -HETATM 769 O HOH A 257 3.142 7.945 9.005 1.00 0.00 O -HETATM 770 H1 HOH A 257 3.146 8.583 8.291 1.00 0.00 H -HETATM 771 H2 HOH A 257 2.445 8.244 9.589 1.00 0.00 H -HETATM 772 O HOH A 258 26.981 15.118 29.718 1.00 0.00 O -HETATM 773 H1 HOH A 258 26.992 14.683 30.570 1.00 0.00 H -HETATM 774 H2 HOH A 258 27.647 15.801 29.788 1.00 0.00 H -HETATM 775 O HOH A 259 25.623 16.451 3.986 1.00 0.00 O -HETATM 776 H1 HOH A 259 26.364 16.317 3.396 1.00 0.00 H -HETATM 777 H2 HOH A 259 24.868 16.545 3.406 1.00 0.00 H -HETATM 778 O HOH A 260 12.596 15.932 5.887 1.00 0.00 O -HETATM 779 H1 HOH A 260 13.035 15.536 6.639 1.00 0.00 H -HETATM 780 H2 HOH A 260 12.903 16.839 5.880 1.00 0.00 H -HETATM 781 O HOH A 261 27.513 18.129 1.336 1.00 0.00 O -HETATM 782 H1 HOH A 261 27.720 17.350 1.852 1.00 0.00 H -HETATM 783 H2 HOH A 261 26.629 18.372 1.612 1.00 0.00 H -HETATM 784 O HOH A 262 2.976 27.068 10.447 1.00 0.00 O -HETATM 785 H1 HOH A 262 2.609 26.540 11.155 1.00 0.00 H -HETATM 786 H2 HOH A 262 2.531 27.912 10.521 1.00 0.00 H -HETATM 787 O HOH A 263 27.588 28.544 17.673 1.00 0.00 O -HETATM 788 H1 HOH A 263 27.266 29.260 18.219 1.00 0.00 H -HETATM 789 H2 HOH A 263 28.432 28.853 17.344 1.00 0.00 H -HETATM 790 O HOH A 264 19.280 28.508 26.750 1.00 0.00 O -HETATM 791 H1 HOH A 264 19.334 29.409 26.433 1.00 0.00 H -HETATM 792 H2 HOH A 264 20.188 28.262 26.929 1.00 0.00 H -HETATM 793 O HOH A 265 20.185 27.280 4.975 1.00 0.00 O -HETATM 794 H1 HOH A 265 20.427 28.206 4.983 1.00 0.00 H -HETATM 795 H2 HOH A 265 20.184 27.025 5.898 1.00 0.00 H -HETATM 796 O HOH A 266 23.757 9.105 17.036 1.00 0.00 O -HETATM 797 H1 HOH A 266 24.501 9.605 16.701 1.00 0.00 H -HETATM 798 H2 HOH A 266 23.003 9.679 16.902 1.00 0.00 H -HETATM 799 O HOH A 267 7.418 25.940 1.876 1.00 0.00 O -HETATM 800 H1 HOH A 267 8.290 25.882 1.485 1.00 0.00 H -HETATM 801 H2 HOH A 267 7.489 26.648 2.516 1.00 0.00 H -HETATM 802 O HOH A 268 19.363 16.779 6.564 1.00 0.00 O -HETATM 803 H1 HOH A 268 19.113 15.877 6.363 1.00 0.00 H -HETATM 804 H2 HOH A 268 19.028 17.291 5.829 1.00 0.00 H -HETATM 805 O HOH A 269 14.606 16.857 3.194 1.00 0.00 O -HETATM 806 H1 HOH A 269 14.021 16.196 2.824 1.00 0.00 H -HETATM 807 H2 HOH A 269 14.098 17.668 3.169 1.00 0.00 H -HETATM 808 O HOH A 270 8.260 11.923 21.865 1.00 0.00 O -HETATM 809 H1 HOH A 270 8.943 11.304 21.605 1.00 0.00 H -HETATM 810 H2 HOH A 270 8.646 12.416 22.590 1.00 0.00 H -HETATM 811 O HOH A 271 7.244 21.966 4.696 1.00 0.00 O -HETATM 812 H1 HOH A 271 6.940 21.059 4.745 1.00 0.00 H -HETATM 813 H2 HOH A 271 6.449 22.491 4.787 1.00 0.00 H -HETATM 814 O HOH A 272 24.644 22.672 1.841 1.00 0.00 O -HETATM 815 H1 HOH A 272 24.003 22.676 2.551 1.00 0.00 H -HETATM 816 H2 HOH A 272 25.480 22.494 2.272 1.00 0.00 H -HETATM 817 O HOH A 273 9.876 13.262 10.687 1.00 0.00 O -HETATM 818 H1 HOH A 273 10.270 13.717 9.942 1.00 0.00 H -HETATM 819 H2 HOH A 273 10.411 13.522 11.437 1.00 0.00 H -HETATM 820 O HOH A 274 19.028 6.879 28.968 1.00 0.00 O -HETATM 821 H1 HOH A 274 18.304 6.287 28.767 1.00 0.00 H -HETATM 822 H2 HOH A 274 19.606 6.369 29.536 1.00 0.00 H -HETATM 823 O HOH A 275 3.714 25.668 30.266 1.00 0.00 O -HETATM 824 H1 HOH A 275 4.594 26.044 30.237 1.00 0.00 H -HETATM 825 H2 HOH A 275 3.806 24.810 29.852 1.00 0.00 H -HETATM 826 O HOH A 276 19.625 23.980 26.055 1.00 0.00 O -HETATM 827 H1 HOH A 276 19.444 24.762 25.534 1.00 0.00 H -HETATM 828 H2 HOH A 276 18.912 23.379 25.841 1.00 0.00 H -HETATM 829 O HOH A 277 3.672 23.090 29.365 1.00 0.00 O -HETATM 830 H1 HOH A 277 3.802 22.276 29.851 1.00 0.00 H -HETATM 831 H2 HOH A 277 2.825 22.980 28.934 1.00 0.00 H -HETATM 832 O HOH A 278 25.084 9.794 30.435 1.00 0.00 O -HETATM 833 H1 HOH A 278 24.270 10.168 30.098 1.00 0.00 H -HETATM 834 H2 HOH A 278 24.801 9.116 31.048 1.00 0.00 H -HETATM 835 O HOH A 279 9.011 29.681 1.283 1.00 0.00 O -HETATM 836 H1 HOH A 279 8.084 29.922 1.288 1.00 0.00 H -HETATM 837 H2 HOH A 279 9.272 29.756 0.365 1.00 0.00 H -HETATM 838 O HOH A 280 20.688 12.615 23.753 1.00 0.00 O -HETATM 839 H1 HOH A 280 20.738 11.738 24.135 1.00 0.00 H -HETATM 840 H2 HOH A 280 20.239 13.140 24.415 1.00 0.00 H -HETATM 841 O HOH A 281 23.354 1.286 19.709 1.00 0.00 O -HETATM 842 H1 HOH A 281 23.062 2.039 19.194 1.00 0.00 H -HETATM 843 H2 HOH A 281 23.832 1.670 20.444 1.00 0.00 H -HETATM 844 O HOH A 282 4.230 10.122 12.876 1.00 0.00 O -HETATM 845 H1 HOH A 282 4.642 9.631 12.164 1.00 0.00 H -HETATM 846 H2 HOH A 282 4.717 9.863 13.659 1.00 0.00 H -HETATM 847 O HOH A 283 3.159 17.836 6.347 1.00 0.00 O -HETATM 848 H1 HOH A 283 3.636 17.211 5.802 1.00 0.00 H -HETATM 849 H2 HOH A 283 3.839 18.278 6.857 1.00 0.00 H -HETATM 850 O HOH A 284 25.155 28.770 22.036 1.00 0.00 O -HETATM 851 H1 HOH A 284 25.911 28.429 21.559 1.00 0.00 H -HETATM 852 H2 HOH A 284 24.596 28.006 22.177 1.00 0.00 H -HETATM 853 O HOH A 285 21.890 29.035 10.695 1.00 0.00 O -HETATM 854 H1 HOH A 285 21.247 28.738 10.051 1.00 0.00 H -HETATM 855 H2 HOH A 285 22.032 28.275 11.260 1.00 0.00 H -HETATM 856 O HOH A 286 20.602 1.653 10.192 1.00 0.00 O -HETATM 857 H1 HOH A 286 21.293 1.501 9.547 1.00 0.00 H -HETATM 858 H2 HOH A 286 19.822 1.838 9.670 1.00 0.00 H -HETATM 859 O HOH A 287 29.912 22.394 19.754 1.00 0.00 O -HETATM 860 H1 HOH A 287 29.651 22.298 20.670 1.00 0.00 H -HETATM 861 H2 HOH A 287 29.225 22.934 19.364 1.00 0.00 H -HETATM 862 O HOH A 288 0.286 26.715 15.433 1.00 0.00 O -HETATM 863 H1 HOH A 288 1.243 26.732 15.461 1.00 0.00 H -HETATM 864 H2 HOH A 288 0.072 26.785 14.503 1.00 0.00 H -HETATM 865 O HOH A 289 10.763 4.852 21.000 1.00 0.00 O -HETATM 866 H1 HOH A 289 11.679 4.757 20.739 1.00 0.00 H -HETATM 867 H2 HOH A 289 10.684 4.323 21.794 1.00 0.00 H -HETATM 868 O HOH A 290 20.114 0.138 25.597 1.00 0.00 O -HETATM 869 H1 HOH A 290 19.660 0.228 24.759 1.00 0.00 H -HETATM 870 H2 HOH A 290 21.017 -0.072 25.358 1.00 0.00 H -HETATM 871 O HOH A 291 1.842 7.739 5.130 1.00 0.00 O -HETATM 872 H1 HOH A 291 1.183 7.112 5.428 1.00 0.00 H -HETATM 873 H2 HOH A 291 1.360 8.344 4.567 1.00 0.00 H -HETATM 874 O HOH A 292 17.075 25.743 21.159 1.00 0.00 O -HETATM 875 H1 HOH A 292 16.821 25.618 22.073 1.00 0.00 H -HETATM 876 H2 HOH A 292 16.513 26.452 20.848 1.00 0.00 H -HETATM 877 O HOH A 293 16.030 25.698 13.446 1.00 0.00 O -HETATM 878 H1 HOH A 293 16.784 25.587 12.868 1.00 0.00 H -HETATM 879 H2 HOH A 293 16.141 25.025 14.118 1.00 0.00 H -HETATM 880 O HOH A 294 10.476 27.906 4.736 1.00 0.00 O -HETATM 881 H1 HOH A 294 11.370 27.595 4.883 1.00 0.00 H -HETATM 882 H2 HOH A 294 10.565 28.580 4.063 1.00 0.00 H -HETATM 883 O HOH A 295 3.909 2.637 23.257 1.00 0.00 O -HETATM 884 H1 HOH A 295 4.136 2.703 24.184 1.00 0.00 H -HETATM 885 H2 HOH A 295 3.029 2.261 23.252 1.00 0.00 H -HETATM 886 O HOH A 296 12.783 12.768 19.861 1.00 0.00 O -HETATM 887 H1 HOH A 296 12.325 13.214 19.148 1.00 0.00 H -HETATM 888 H2 HOH A 296 12.626 11.838 19.702 1.00 0.00 H -HETATM 889 O HOH A 297 4.615 25.781 26.735 1.00 0.00 O -HETATM 890 H1 HOH A 297 4.662 26.597 27.235 1.00 0.00 H -HETATM 891 H2 HOH A 297 5.240 25.902 26.020 1.00 0.00 H -HETATM 892 O HOH A 298 29.197 9.627 13.119 1.00 0.00 O -HETATM 893 H1 HOH A 298 28.650 10.131 12.517 1.00 0.00 H -HETATM 894 H2 HOH A 298 30.083 9.957 12.971 1.00 0.00 H -HETATM 895 O HOH A 299 23.873 28.903 2.478 1.00 0.00 O -HETATM 896 H1 HOH A 299 23.070 28.491 2.158 1.00 0.00 H -HETATM 897 H2 HOH A 299 24.559 28.574 1.898 1.00 0.00 H -HETATM 898 O HOH A 300 29.465 7.633 17.380 1.00 0.00 O -HETATM 899 H1 HOH A 300 29.134 7.716 16.486 1.00 0.00 H -HETATM 900 H2 HOH A 300 30.377 7.362 17.274 1.00 0.00 H -HETATM 901 O HOH A 301 1.002 22.736 2.183 1.00 0.00 O -HETATM 902 H1 HOH A 301 1.816 23.226 2.066 1.00 0.00 H -HETATM 903 H2 HOH A 301 0.343 23.248 1.715 1.00 0.00 H -HETATM 904 O HOH A 302 15.685 9.900 29.721 1.00 0.00 O -HETATM 905 H1 HOH A 302 15.691 9.831 30.675 1.00 0.00 H -HETATM 906 H2 HOH A 302 15.007 10.549 29.532 1.00 0.00 H -HETATM 907 O HOH A 303 8.597 19.753 12.619 1.00 0.00 O -HETATM 908 H1 HOH A 303 9.060 20.445 12.147 1.00 0.00 H -HETATM 909 H2 HOH A 303 8.947 19.794 13.509 1.00 0.00 H -HETATM 910 O HOH A 304 -0.135 18.841 19.737 1.00 0.00 O -HETATM 911 H1 HOH A 304 0.063 18.294 20.497 1.00 0.00 H -HETATM 912 H2 HOH A 304 0.493 19.561 19.789 1.00 0.00 H -HETATM 913 O HOH A 305 4.880 14.894 27.156 1.00 0.00 O -HETATM 914 H1 HOH A 305 4.982 13.968 26.938 1.00 0.00 H -HETATM 915 H2 HOH A 305 4.021 14.949 27.575 1.00 0.00 H -HETATM 916 O HOH A 306 27.690 23.679 18.887 1.00 0.00 O -HETATM 917 H1 HOH A 306 27.101 24.166 19.464 1.00 0.00 H -HETATM 918 H2 HOH A 306 27.830 24.261 18.140 1.00 0.00 H -HETATM 919 O HOH A 307 17.743 4.080 22.016 1.00 0.00 O -HETATM 920 H1 HOH A 307 17.575 4.744 21.347 1.00 0.00 H -HETATM 921 H2 HOH A 307 18.550 3.651 21.730 1.00 0.00 H -HETATM 922 O HOH A 308 14.974 24.264 26.226 1.00 0.00 O -HETATM 923 H1 HOH A 308 14.437 24.305 27.017 1.00 0.00 H -HETATM 924 H2 HOH A 308 15.429 25.106 26.200 1.00 0.00 H -HETATM 925 O HOH A 309 24.737 6.288 21.046 1.00 0.00 O -HETATM 926 H1 HOH A 309 24.244 6.620 20.295 1.00 0.00 H -HETATM 927 H2 HOH A 309 25.376 5.685 20.666 1.00 0.00 H -HETATM 928 O HOH A 310 21.252 28.349 15.404 1.00 0.00 O -HETATM 929 H1 HOH A 310 20.348 28.105 15.602 1.00 0.00 H -HETATM 930 H2 HOH A 310 21.604 27.598 14.925 1.00 0.00 H -HETATM 931 O HOH A 311 7.975 10.069 0.468 1.00 0.00 O -HETATM 932 H1 HOH A 311 7.759 10.062 -0.464 1.00 0.00 H -HETATM 933 H2 HOH A 311 7.500 10.823 0.819 1.00 0.00 H -HETATM 934 O HOH A 312 17.354 19.826 28.283 1.00 0.00 O -HETATM 935 H1 HOH A 312 16.729 19.930 27.565 1.00 0.00 H -HETATM 936 H2 HOH A 312 16.839 19.453 28.998 1.00 0.00 H -HETATM 937 O HOH A 313 13.608 24.179 7.355 1.00 0.00 O -HETATM 938 H1 HOH A 313 14.018 25.014 7.128 1.00 0.00 H -HETATM 939 H2 HOH A 313 14.094 23.873 8.120 1.00 0.00 H -HETATM 940 O HOH A 314 5.005 8.454 10.845 1.00 0.00 O -HETATM 941 H1 HOH A 314 4.309 8.206 10.236 1.00 0.00 H -HETATM 942 H2 HOH A 314 5.731 8.721 10.283 1.00 0.00 H -HETATM 943 O HOH A 315 23.875 21.618 18.354 1.00 0.00 O -HETATM 944 H1 HOH A 315 24.817 21.446 18.357 1.00 0.00 H -HETATM 945 H2 HOH A 315 23.542 21.139 19.113 1.00 0.00 H -HETATM 946 O HOH A 316 10.143 17.225 0.415 1.00 0.00 O -HETATM 947 H1 HOH A 316 9.497 17.599 1.015 1.00 0.00 H -HETATM 948 H2 HOH A 316 10.608 16.573 0.940 1.00 0.00 H -HETATM 949 O HOH A 317 13.601 5.474 12.088 1.00 0.00 O -HETATM 950 H1 HOH A 317 13.699 6.413 12.244 1.00 0.00 H -HETATM 951 H2 HOH A 317 14.078 5.060 12.807 1.00 0.00 H -HETATM 952 O HOH A 318 26.327 10.753 4.498 1.00 0.00 O -HETATM 953 H1 HOH A 318 25.595 11.338 4.306 1.00 0.00 H -HETATM 954 H2 HOH A 318 26.267 10.594 5.439 1.00 0.00 H -HETATM 955 O HOH A 319 13.136 19.192 2.877 1.00 0.00 O -HETATM 956 H1 HOH A 319 12.279 19.613 2.802 1.00 0.00 H -HETATM 957 H2 HOH A 319 13.676 19.628 2.217 1.00 0.00 H -HETATM 958 O HOH A 320 6.219 2.496 16.392 1.00 0.00 O -HETATM 959 H1 HOH A 320 5.713 3.003 15.756 1.00 0.00 H -HETATM 960 H2 HOH A 320 6.520 3.143 17.029 1.00 0.00 H -HETATM 961 O HOH A 321 12.220 9.338 28.482 1.00 0.00 O -HETATM 962 H1 HOH A 321 12.550 9.394 27.585 1.00 0.00 H -HETATM 963 H2 HOH A 321 11.323 9.017 28.388 1.00 0.00 H -HETATM 964 O HOH A 322 17.617 27.097 28.541 1.00 0.00 O -HETATM 965 H1 HOH A 322 18.166 27.662 27.997 1.00 0.00 H -HETATM 966 H2 HOH A 322 18.176 26.350 28.752 1.00 0.00 H -HETATM 967 O HOH A 323 16.141 6.151 2.555 1.00 0.00 O -HETATM 968 H1 HOH A 323 15.688 5.644 3.228 1.00 0.00 H -HETATM 969 H2 HOH A 323 16.943 6.453 2.981 1.00 0.00 H -HETATM 970 O HOH A 324 29.225 19.222 28.367 1.00 0.00 O -HETATM 971 H1 HOH A 324 29.723 20.036 28.283 1.00 0.00 H -HETATM 972 H2 HOH A 324 28.371 19.423 27.986 1.00 0.00 H -HETATM 973 O HOH A 325 30.528 27.325 12.914 1.00 0.00 O -HETATM 974 H1 HOH A 325 29.718 27.542 12.452 1.00 0.00 H -HETATM 975 H2 HOH A 325 30.834 26.520 12.496 1.00 0.00 H -HETATM 976 O HOH A 326 4.141 15.102 17.263 1.00 0.00 O -HETATM 977 H1 HOH A 326 3.545 15.832 17.095 1.00 0.00 H -HETATM 978 H2 HOH A 326 3.708 14.592 17.948 1.00 0.00 H -HETATM 979 O HOH A 327 6.288 0.889 8.528 1.00 0.00 O -HETATM 980 H1 HOH A 327 5.531 0.319 8.662 1.00 0.00 H -HETATM 981 H2 HOH A 327 6.723 0.915 9.380 1.00 0.00 H -HETATM 982 O HOH A 328 19.357 12.249 7.519 1.00 0.00 O -HETATM 983 H1 HOH A 328 20.260 12.373 7.810 1.00 0.00 H -HETATM 984 H2 HOH A 328 18.824 12.580 8.243 1.00 0.00 H -HETATM 985 O HOH A 329 30.741 22.195 17.146 1.00 0.00 O -HETATM 986 H1 HOH A 329 30.649 23.122 16.927 1.00 0.00 H -HETATM 987 H2 HOH A 329 30.484 22.139 18.067 1.00 0.00 H -HETATM 988 O HOH A 330 6.741 20.764 16.854 1.00 0.00 O -HETATM 989 H1 HOH A 330 6.713 19.907 16.429 1.00 0.00 H -HETATM 990 H2 HOH A 330 7.631 20.832 17.199 1.00 0.00 H -HETATM 991 O HOH A 331 6.552 15.166 23.547 1.00 0.00 O -HETATM 992 H1 HOH A 331 6.929 14.604 24.224 1.00 0.00 H -HETATM 993 H2 HOH A 331 5.609 15.142 23.713 1.00 0.00 H -HETATM 994 O HOH A 332 4.199 15.874 24.775 1.00 0.00 O -HETATM 995 H1 HOH A 332 3.597 16.602 24.929 1.00 0.00 H -HETATM 996 H2 HOH A 332 4.513 15.633 25.647 1.00 0.00 H -HETATM 997 O HOH A 333 22.035 7.774 30.255 1.00 0.00 O -HETATM 998 H1 HOH A 333 22.931 7.732 29.921 1.00 0.00 H -HETATM 999 H2 HOH A 333 21.677 6.901 30.093 1.00 0.00 H -HETATM 1000 O HOH A 334 1.549 18.904 23.439 1.00 0.00 O -HETATM 1001 H1 HOH A 334 2.457 18.680 23.239 1.00 0.00 H -HETATM 1002 H2 HOH A 334 1.034 18.424 22.790 1.00 0.00 H -HETATM 1003 O HOH A 335 30.212 3.087 28.759 1.00 0.00 O -HETATM 1004 H1 HOH A 335 29.663 2.482 29.258 1.00 0.00 H -HETATM 1005 H2 HOH A 335 30.795 3.475 29.411 1.00 0.00 H -HETATM 1006 O HOH A 336 6.626 18.002 23.463 1.00 0.00 O -HETATM 1007 H1 HOH A 336 7.495 18.403 23.457 1.00 0.00 H -HETATM 1008 H2 HOH A 336 6.797 17.061 23.504 1.00 0.00 H -HETATM 1009 O HOH A 337 6.319 14.760 13.446 1.00 0.00 O -HETATM 1010 H1 HOH A 337 6.144 15.676 13.663 1.00 0.00 H -HETATM 1011 H2 HOH A 337 6.718 14.792 12.577 1.00 0.00 H -HETATM 1012 O HOH A 338 16.261 26.867 26.381 1.00 0.00 O -HETATM 1013 H1 HOH A 338 16.772 26.855 27.191 1.00 0.00 H -HETATM 1014 H2 HOH A 338 16.189 27.794 26.157 1.00 0.00 H -HETATM 1015 O HOH A 339 3.603 4.793 27.417 1.00 0.00 O -HETATM 1016 H1 HOH A 339 4.506 5.018 27.194 1.00 0.00 H -HETATM 1017 H2 HOH A 339 3.101 5.582 27.213 1.00 0.00 H -HETATM 1018 O HOH A 340 29.709 22.141 22.539 1.00 0.00 O -HETATM 1019 H1 HOH A 340 30.298 21.617 23.081 1.00 0.00 H -HETATM 1020 H2 HOH A 340 28.857 21.713 22.626 1.00 0.00 H -HETATM 1021 O HOH A 341 29.123 12.778 22.730 1.00 0.00 O -HETATM 1022 H1 HOH A 341 29.490 12.239 22.029 1.00 0.00 H -HETATM 1023 H2 HOH A 341 28.562 12.180 23.224 1.00 0.00 H -HETATM 1024 O HOH A 342 22.262 17.006 3.565 1.00 0.00 O -HETATM 1025 H1 HOH A 342 21.663 16.270 3.694 1.00 0.00 H -HETATM 1026 H2 HOH A 342 22.849 16.718 2.865 1.00 0.00 H -HETATM 1027 O HOH A 343 5.663 30.941 11.583 1.00 0.00 O -HETATM 1028 H1 HOH A 343 4.871 31.127 12.088 1.00 0.00 H -HETATM 1029 H2 HOH A 343 5.574 30.022 11.329 1.00 0.00 H -HETATM 1030 O HOH A 344 27.980 26.725 25.143 1.00 0.00 O -HETATM 1031 H1 HOH A 344 27.199 26.923 25.659 1.00 0.00 H -HETATM 1032 H2 HOH A 344 27.650 26.250 24.381 1.00 0.00 H -HETATM 1033 O HOH A 345 11.086 27.001 24.839 1.00 0.00 O -HETATM 1034 H1 HOH A 345 10.763 27.899 24.764 1.00 0.00 H -HETATM 1035 H2 HOH A 345 10.296 26.464 24.885 1.00 0.00 H -HETATM 1036 O HOH A 346 21.369 3.913 23.462 1.00 0.00 O -HETATM 1037 H1 HOH A 346 20.978 3.585 22.653 1.00 0.00 H -HETATM 1038 H2 HOH A 346 22.219 4.262 23.193 1.00 0.00 H -HETATM 1039 O HOH A 347 15.764 7.701 28.077 1.00 0.00 O -HETATM 1040 H1 HOH A 347 16.191 8.204 27.384 1.00 0.00 H -HETATM 1041 H2 HOH A 347 15.609 8.338 28.775 1.00 0.00 H -HETATM 1042 O HOH A 348 15.958 18.110 30.028 1.00 0.00 O -HETATM 1043 H1 HOH A 348 16.622 17.458 30.255 1.00 0.00 H -HETATM 1044 H2 HOH A 348 15.165 17.598 29.868 1.00 0.00 H -HETATM 1045 O HOH A 349 11.967 27.870 16.586 1.00 0.00 O -HETATM 1046 H1 HOH A 349 12.638 28.193 17.187 1.00 0.00 H -HETATM 1047 H2 HOH A 349 12.292 28.102 15.716 1.00 0.00 H -HETATM 1048 O HOH A 350 21.341 6.257 9.993 1.00 0.00 O -HETATM 1049 H1 HOH A 350 21.463 5.411 10.423 1.00 0.00 H -HETATM 1050 H2 HOH A 350 20.631 6.674 10.481 1.00 0.00 H -HETATM 1051 O HOH A 351 18.668 2.414 8.764 1.00 0.00 O -HETATM 1052 H1 HOH A 351 18.132 2.028 8.072 1.00 0.00 H -HETATM 1053 H2 HOH A 351 18.601 3.358 8.620 1.00 0.00 H -HETATM 1054 O HOH A 352 11.220 14.956 1.874 1.00 0.00 O -HETATM 1055 H1 HOH A 352 11.126 14.536 2.729 1.00 0.00 H -HETATM 1056 H2 HOH A 352 12.148 14.856 1.659 1.00 0.00 H -HETATM 1057 O HOH A 353 20.685 5.170 30.423 1.00 0.00 O -HETATM 1058 H1 HOH A 353 20.693 5.340 31.365 1.00 0.00 H -HETATM 1059 H2 HOH A 353 20.380 4.266 30.345 1.00 0.00 H -HETATM 1060 O HOH A 354 6.913 21.872 30.775 1.00 0.00 O -HETATM 1061 H1 HOH A 354 7.719 21.520 31.154 1.00 0.00 H -HETATM 1062 H2 HOH A 354 7.008 21.731 29.834 1.00 0.00 H -HETATM 1063 O HOH A 355 6.279 24.459 17.164 1.00 0.00 O -HETATM 1064 H1 HOH A 355 6.064 25.351 17.435 1.00 0.00 H -HETATM 1065 H2 HOH A 355 6.650 24.557 16.287 1.00 0.00 H -HETATM 1066 O HOH A 356 22.447 19.593 3.086 1.00 0.00 O -HETATM 1067 H1 HOH A 356 22.588 19.955 3.961 1.00 0.00 H -HETATM 1068 H2 HOH A 356 22.221 18.676 3.240 1.00 0.00 H -HETATM 1069 O HOH A 357 6.442 26.526 30.205 1.00 0.00 O -HETATM 1070 H1 HOH A 357 7.307 26.570 29.796 1.00 0.00 H -HETATM 1071 H2 HOH A 357 6.620 26.309 31.120 1.00 0.00 H -HETATM 1072 O HOH A 358 30.878 15.607 13.162 1.00 0.00 O -HETATM 1073 H1 HOH A 358 30.206 15.678 13.840 1.00 0.00 H -HETATM 1074 H2 HOH A 358 31.072 14.671 13.113 1.00 0.00 H -HETATM 1075 O HOH A 359 27.016 15.630 10.702 1.00 0.00 O -HETATM 1076 H1 HOH A 359 27.452 16.233 10.100 1.00 0.00 H -HETATM 1077 H2 HOH A 359 26.138 15.995 10.814 1.00 0.00 H -HETATM 1078 O HOH A 360 0.876 29.868 12.866 1.00 0.00 O -HETATM 1079 H1 HOH A 360 0.493 30.356 13.595 1.00 0.00 H -HETATM 1080 H2 HOH A 360 0.510 28.987 12.948 1.00 0.00 H -HETATM 1081 O HOH A 361 10.126 15.671 23.455 1.00 0.00 O -HETATM 1082 H1 HOH A 361 9.660 16.150 24.140 1.00 0.00 H -HETATM 1083 H2 HOH A 361 11.051 15.859 23.618 1.00 0.00 H -HETATM 1084 O HOH A 362 18.635 15.550 27.663 1.00 0.00 O -HETATM 1085 H1 HOH A 362 19.141 15.046 27.025 1.00 0.00 H -HETATM 1086 H2 HOH A 362 19.156 16.339 27.813 1.00 0.00 H -HETATM 1087 O HOH A 363 12.200 7.995 15.617 1.00 0.00 O -HETATM 1088 H1 HOH A 363 11.963 8.809 15.173 1.00 0.00 H -HETATM 1089 H2 HOH A 363 11.811 7.306 15.078 1.00 0.00 H -HETATM 1090 O HOH A 364 29.821 17.854 11.920 1.00 0.00 O -HETATM 1091 H1 HOH A 364 30.201 18.619 12.353 1.00 0.00 H -HETATM 1092 H2 HOH A 364 30.224 17.105 12.359 1.00 0.00 H -HETATM 1093 O HOH A 365 20.564 29.914 5.492 1.00 0.00 O -HETATM 1094 H1 HOH A 365 19.791 30.115 6.019 1.00 0.00 H -HETATM 1095 H2 HOH A 365 21.278 29.854 6.127 1.00 0.00 H -HETATM 1096 O HOH A 366 11.754 6.893 22.910 1.00 0.00 O -HETATM 1097 H1 HOH A 366 12.618 6.949 22.502 1.00 0.00 H -HETATM 1098 H2 HOH A 366 11.177 6.591 22.209 1.00 0.00 H -HETATM 1099 O HOH A 367 22.185 9.800 8.483 1.00 0.00 O -HETATM 1100 H1 HOH A 367 22.798 9.709 9.213 1.00 0.00 H -HETATM 1101 H2 HOH A 367 22.254 10.719 8.225 1.00 0.00 H -HETATM 1102 O HOH A 368 28.003 19.278 19.739 1.00 0.00 O -HETATM 1103 H1 HOH A 368 27.624 18.461 19.415 1.00 0.00 H -HETATM 1104 H2 HOH A 368 28.946 19.172 19.614 1.00 0.00 H -HETATM 1105 O HOH A 369 25.680 13.064 14.778 1.00 0.00 O -HETATM 1106 H1 HOH A 369 25.538 13.959 15.085 1.00 0.00 H -HETATM 1107 H2 HOH A 369 26.417 13.132 14.171 1.00 0.00 H -HETATM 1108 O HOH A 370 17.449 15.591 23.136 1.00 0.00 O -HETATM 1109 H1 HOH A 370 17.145 14.908 23.734 1.00 0.00 H -HETATM 1110 H2 HOH A 370 17.349 15.208 22.264 1.00 0.00 H -HETATM 1111 O HOH A 371 28.460 28.371 2.688 1.00 0.00 O -HETATM 1112 H1 HOH A 371 28.835 27.494 2.769 1.00 0.00 H -HETATM 1113 H2 HOH A 371 28.876 28.876 3.386 1.00 0.00 H -HETATM 1114 O HOH A 372 24.818 2.650 26.704 1.00 0.00 O -HETATM 1115 H1 HOH A 372 24.715 2.407 27.624 1.00 0.00 H -HETATM 1116 H2 HOH A 372 23.944 2.547 26.328 1.00 0.00 H -HETATM 1117 O HOH A 373 22.967 27.192 8.747 1.00 0.00 O -HETATM 1118 H1 HOH A 373 22.879 27.377 9.682 1.00 0.00 H -HETATM 1119 H2 HOH A 373 23.862 26.864 8.650 1.00 0.00 H -HETATM 1120 O HOH A 374 7.930 25.425 20.605 1.00 0.00 O -HETATM 1121 H1 HOH A 374 8.099 24.602 20.146 1.00 0.00 H -HETATM 1122 H2 HOH A 374 7.966 26.094 19.920 1.00 0.00 H -HETATM 1123 O HOH A 375 8.806 0.979 4.226 1.00 0.00 O -HETATM 1124 H1 HOH A 375 9.084 1.125 5.131 1.00 0.00 H -HETATM 1125 H2 HOH A 375 8.630 1.856 3.885 1.00 0.00 H -HETATM 1126 O HOH A 376 10.949 8.276 17.897 1.00 0.00 O -HETATM 1127 H1 HOH A 376 10.078 8.471 17.552 1.00 0.00 H -HETATM 1128 H2 HOH A 376 11.535 8.393 17.150 1.00 0.00 H -HETATM 1129 O HOH A 377 29.311 22.727 25.657 1.00 0.00 O -HETATM 1130 H1 HOH A 377 28.453 22.720 25.233 1.00 0.00 H -HETATM 1131 H2 HOH A 377 29.934 22.588 24.944 1.00 0.00 H -HETATM 1132 O HOH A 378 9.208 5.916 3.513 1.00 0.00 O -HETATM 1133 H1 HOH A 378 10.014 6.082 4.002 1.00 0.00 H -HETATM 1134 H2 HOH A 378 9.417 6.170 2.614 1.00 0.00 H -HETATM 1135 O HOH A 379 6.687 3.323 7.247 1.00 0.00 O -HETATM 1136 H1 HOH A 379 6.401 2.596 7.800 1.00 0.00 H -HETATM 1137 H2 HOH A 379 7.427 2.970 6.752 1.00 0.00 H -HETATM 1138 O HOH A 380 11.813 17.152 11.038 1.00 0.00 O -HETATM 1139 H1 HOH A 380 10.937 17.516 10.909 1.00 0.00 H -HETATM 1140 H2 HOH A 380 11.971 17.234 11.978 1.00 0.00 H -HETATM 1141 O HOH A 381 5.979 19.036 12.012 1.00 0.00 O -HETATM 1142 H1 HOH A 381 6.823 19.262 12.403 1.00 0.00 H -HETATM 1143 H2 HOH A 381 5.490 19.858 12.004 1.00 0.00 H -HETATM 1144 O HOH A 382 1.569 13.936 15.621 1.00 0.00 O -HETATM 1145 H1 HOH A 382 2.498 13.795 15.436 1.00 0.00 H -HETATM 1146 H2 HOH A 382 1.141 13.866 14.768 1.00 0.00 H -HETATM 1147 O HOH A 383 24.853 15.891 6.508 1.00 0.00 O -HETATM 1148 H1 HOH A 383 24.305 16.593 6.859 1.00 0.00 H -HETATM 1149 H2 HOH A 383 25.084 16.183 5.627 1.00 0.00 H -HETATM 1150 O HOH A 384 17.168 29.823 19.888 1.00 0.00 O -HETATM 1151 H1 HOH A 384 17.770 29.546 20.580 1.00 0.00 H -HETATM 1152 H2 HOH A 384 16.603 29.064 19.745 1.00 0.00 H -HETATM 1153 O HOH A 385 24.763 5.126 25.171 1.00 0.00 O -HETATM 1154 H1 HOH A 385 24.981 4.274 25.548 1.00 0.00 H -HETATM 1155 H2 HOH A 385 24.267 4.919 24.380 1.00 0.00 H -HETATM 1156 O HOH A 386 4.397 16.610 20.406 1.00 0.00 O -HETATM 1157 H1 HOH A 386 4.643 17.276 19.764 1.00 0.00 H -HETATM 1158 H2 HOH A 386 5.206 16.125 20.569 1.00 0.00 H -HETATM 1159 O HOH A 387 14.644 7.600 16.903 1.00 0.00 O -HETATM 1160 H1 HOH A 387 13.829 7.815 16.448 1.00 0.00 H -HETATM 1161 H2 HOH A 387 14.618 6.649 17.004 1.00 0.00 H -HETATM 1162 O HOH A 388 30.055 18.189 17.199 1.00 0.00 O -HETATM 1163 H1 HOH A 388 30.289 18.451 18.090 1.00 0.00 H -HETATM 1164 H2 HOH A 388 30.530 17.370 17.057 1.00 0.00 H -HETATM 1165 O HOH A 389 5.889 23.684 2.049 1.00 0.00 O -HETATM 1166 H1 HOH A 389 6.237 23.063 1.409 1.00 0.00 H -HETATM 1167 H2 HOH A 389 6.479 24.437 1.997 1.00 0.00 H -HETATM 1168 O HOH A 390 9.268 28.753 27.364 1.00 0.00 O -HETATM 1169 H1 HOH A 390 9.710 29.270 26.691 1.00 0.00 H -HETATM 1170 H2 HOH A 390 8.377 29.103 27.390 1.00 0.00 H -HETATM 1171 O HOH A 391 28.718 29.346 0.225 1.00 0.00 O -HETATM 1172 H1 HOH A 391 28.674 29.076 1.142 1.00 0.00 H -HETATM 1173 H2 HOH A 391 28.065 28.804 -0.217 1.00 0.00 H -HETATM 1174 O HOH A 392 5.198 28.934 15.618 1.00 0.00 O -HETATM 1175 H1 HOH A 392 5.875 29.330 15.069 1.00 0.00 H -HETATM 1176 H2 HOH A 392 4.820 29.669 16.101 1.00 0.00 H -HETATM 1177 O HOH A 393 25.668 11.649 19.068 1.00 0.00 O -HETATM 1178 H1 HOH A 393 25.627 11.481 18.127 1.00 0.00 H -HETATM 1179 H2 HOH A 393 24.886 12.170 19.253 1.00 0.00 H -HETATM 1180 O HOH A 394 21.088 8.480 20.793 1.00 0.00 O -HETATM 1181 H1 HOH A 394 21.597 8.554 21.601 1.00 0.00 H -HETATM 1182 H2 HOH A 394 21.744 8.357 20.107 1.00 0.00 H -HETATM 1183 O HOH A 395 2.724 1.851 9.875 1.00 0.00 O -HETATM 1184 H1 HOH A 395 3.226 1.281 9.293 1.00 0.00 H -HETATM 1185 H2 HOH A 395 1.842 1.858 9.502 1.00 0.00 H -HETATM 1186 O HOH A 396 26.058 10.914 16.392 1.00 0.00 O -HETATM 1187 H1 HOH A 396 26.908 10.567 16.120 1.00 0.00 H -HETATM 1188 H2 HOH A 396 25.918 11.676 15.830 1.00 0.00 H -HETATM 1189 O HOH A 397 12.753 22.741 23.040 1.00 0.00 O -HETATM 1190 H1 HOH A 397 11.836 22.933 22.846 1.00 0.00 H -HETATM 1191 H2 HOH A 397 13.203 23.577 22.923 1.00 0.00 H -HETATM 1192 O HOH A 398 15.802 4.532 10.596 1.00 0.00 O -HETATM 1193 H1 HOH A 398 16.446 5.181 10.313 1.00 0.00 H -HETATM 1194 H2 HOH A 398 15.043 5.049 10.866 1.00 0.00 H -HETATM 1195 O HOH A 399 21.773 10.924 16.299 1.00 0.00 O -HETATM 1196 H1 HOH A 399 21.203 10.236 15.957 1.00 0.00 H -HETATM 1197 H2 HOH A 399 21.889 11.527 15.565 1.00 0.00 H -HETATM 1198 O HOH A 400 4.257 15.393 5.321 1.00 0.00 O -HETATM 1199 H1 HOH A 400 3.760 14.800 4.758 1.00 0.00 H -HETATM 1200 H2 HOH A 400 4.727 14.816 5.923 1.00 0.00 H -HETATM 1201 O HOH A 401 13.255 22.513 11.368 1.00 0.00 O -HETATM 1202 H1 HOH A 401 12.920 21.947 10.672 1.00 0.00 H -HETATM 1203 H2 HOH A 401 13.941 23.031 10.947 1.00 0.00 H -HETATM 1204 O HOH A 402 11.158 15.030 9.238 1.00 0.00 O -HETATM 1205 H1 HOH A 402 11.324 15.696 9.906 1.00 0.00 H -HETATM 1206 H2 HOH A 402 12.020 14.841 8.868 1.00 0.00 H -HETATM 1207 O HOH A 403 2.257 2.350 18.802 1.00 0.00 O -HETATM 1208 H1 HOH A 403 1.590 1.863 19.286 1.00 0.00 H -HETATM 1209 H2 HOH A 403 3.049 2.263 19.333 1.00 0.00 H -HETATM 1210 O HOH A 404 10.282 3.056 15.568 1.00 0.00 O -HETATM 1211 H1 HOH A 404 9.590 2.401 15.665 1.00 0.00 H -HETATM 1212 H2 HOH A 404 9.815 3.873 15.393 1.00 0.00 H -HETATM 1213 O HOH A 405 19.196 31.035 22.738 1.00 0.00 O -HETATM 1214 H1 HOH A 405 18.693 30.232 22.606 1.00 0.00 H -HETATM 1215 H2 HOH A 405 20.111 30.760 22.669 1.00 0.00 H -HETATM 1216 O HOH A 406 27.676 2.512 22.925 1.00 0.00 O -HETATM 1217 H1 HOH A 406 27.428 2.254 23.813 1.00 0.00 H -HETATM 1218 H2 HOH A 406 28.223 3.288 23.044 1.00 0.00 H -HETATM 1219 O HOH A 407 12.360 17.716 18.446 1.00 0.00 O -HETATM 1220 H1 HOH A 407 12.444 18.004 17.538 1.00 0.00 H -HETATM 1221 H2 HOH A 407 13.206 17.317 18.650 1.00 0.00 H -HETATM 1222 O HOH A 408 23.562 13.245 19.814 1.00 0.00 O -HETATM 1223 H1 HOH A 408 23.268 13.337 20.720 1.00 0.00 H -HETATM 1224 H2 HOH A 408 22.818 12.848 19.360 1.00 0.00 H -HETATM 1225 O HOH A 409 17.443 29.371 16.404 1.00 0.00 O -HETATM 1226 H1 HOH A 409 17.761 29.329 17.305 1.00 0.00 H -HETATM 1227 H2 HOH A 409 17.136 30.272 16.299 1.00 0.00 H -HETATM 1228 O HOH A 410 19.534 18.278 27.761 1.00 0.00 O -HETATM 1229 H1 HOH A 410 19.917 18.048 28.607 1.00 0.00 H -HETATM 1230 H2 HOH A 410 18.763 18.801 27.981 1.00 0.00 H -HETATM 1231 O HOH A 411 27.739 24.124 3.488 1.00 0.00 O -HETATM 1232 H1 HOH A 411 27.843 23.362 2.917 1.00 0.00 H -HETATM 1233 H2 HOH A 411 28.398 24.746 3.181 1.00 0.00 H -HETATM 1234 O HOH A 412 23.907 16.956 26.733 1.00 0.00 O -HETATM 1235 H1 HOH A 412 23.236 17.484 26.301 1.00 0.00 H -HETATM 1236 H2 HOH A 412 24.369 17.572 27.301 1.00 0.00 H -HETATM 1237 O HOH A 413 15.122 24.031 9.987 1.00 0.00 O -HETATM 1238 H1 HOH A 413 14.966 24.872 10.418 1.00 0.00 H -HETATM 1239 H2 HOH A 413 15.918 24.169 9.474 1.00 0.00 H -HETATM 1240 O HOH A 414 18.427 27.609 11.606 1.00 0.00 O -HETATM 1241 H1 HOH A 414 17.827 28.323 11.821 1.00 0.00 H -HETATM 1242 H2 HOH A 414 18.895 27.914 10.828 1.00 0.00 H -HETATM 1243 O HOH A 415 21.013 16.462 19.779 1.00 0.00 O -HETATM 1244 H1 HOH A 415 20.125 16.821 19.763 1.00 0.00 H -HETATM 1245 H2 HOH A 415 21.544 17.117 19.325 1.00 0.00 H -HETATM 1246 O HOH A 416 6.314 3.828 1.419 1.00 0.00 O -HETATM 1247 H1 HOH A 416 6.309 4.604 0.859 1.00 0.00 H -HETATM 1248 H2 HOH A 416 6.125 3.102 0.825 1.00 0.00 H -HETATM 1249 O HOH A 417 16.522 20.657 23.895 1.00 0.00 O -HETATM 1250 H1 HOH A 417 16.477 19.702 23.953 1.00 0.00 H -HETATM 1251 H2 HOH A 417 15.710 20.910 23.457 1.00 0.00 H -HETATM 1252 O HOH A 418 1.209 5.845 21.447 1.00 0.00 O -HETATM 1253 H1 HOH A 418 1.202 6.800 21.512 1.00 0.00 H -HETATM 1254 H2 HOH A 418 2.068 5.588 21.781 1.00 0.00 H -HETATM 1255 O HOH A 419 27.178 13.577 1.320 1.00 0.00 O -HETATM 1256 H1 HOH A 419 26.376 13.156 1.631 1.00 0.00 H -HETATM 1257 H2 HOH A 419 27.628 12.897 0.820 1.00 0.00 H -HETATM 1258 O HOH A 420 25.776 15.416 25.577 1.00 0.00 O -HETATM 1259 H1 HOH A 420 25.385 14.549 25.689 1.00 0.00 H -HETATM 1260 H2 HOH A 420 25.173 16.010 26.023 1.00 0.00 H -HETATM 1261 O HOH A 421 11.651 18.604 22.941 1.00 0.00 O -HETATM 1262 H1 HOH A 421 11.759 18.858 22.024 1.00 0.00 H -HETATM 1263 H2 HOH A 421 12.189 17.817 23.037 1.00 0.00 H -HETATM 1264 O HOH A 422 0.247 25.932 29.049 1.00 0.00 O -HETATM 1265 H1 HOH A 422 -0.218 25.847 28.217 1.00 0.00 H -HETATM 1266 H2 HOH A 422 0.252 26.873 29.227 1.00 0.00 H -HETATM 1267 O HOH A 423 17.903 26.636 3.610 1.00 0.00 O -HETATM 1268 H1 HOH A 423 18.759 26.841 3.986 1.00 0.00 H -HETATM 1269 H2 HOH A 423 17.975 25.723 3.332 1.00 0.00 H -HETATM 1270 O HOH A 424 27.143 9.005 27.317 1.00 0.00 O -HETATM 1271 H1 HOH A 424 27.448 8.270 27.849 1.00 0.00 H -HETATM 1272 H2 HOH A 424 26.854 8.604 26.497 1.00 0.00 H -HETATM 1273 O HOH A 425 25.358 3.638 13.348 1.00 0.00 O -HETATM 1274 H1 HOH A 425 24.965 3.580 12.478 1.00 0.00 H -HETATM 1275 H2 HOH A 425 26.165 4.134 13.214 1.00 0.00 H -HETATM 1276 O HOH A 426 3.263 14.559 0.886 1.00 0.00 O -HETATM 1277 H1 HOH A 426 2.709 13.994 0.348 1.00 0.00 H -HETATM 1278 H2 HOH A 426 4.129 14.499 0.484 1.00 0.00 H -HETATM 1279 O HOH A 427 17.649 5.949 20.153 1.00 0.00 O -HETATM 1280 H1 HOH A 427 17.877 6.774 20.583 1.00 0.00 H -HETATM 1281 H2 HOH A 427 17.917 6.072 19.242 1.00 0.00 H -HETATM 1282 O HOH A 428 24.138 4.984 0.847 1.00 0.00 O -HETATM 1283 H1 HOH A 428 23.208 4.863 1.038 1.00 0.00 H -HETATM 1284 H2 HOH A 428 24.577 4.829 1.683 1.00 0.00 H -HETATM 1285 O HOH A 429 18.526 14.297 5.553 1.00 0.00 O -HETATM 1286 H1 HOH A 429 17.628 14.595 5.409 1.00 0.00 H -HETATM 1287 H2 HOH A 429 18.438 13.552 6.148 1.00 0.00 H -HETATM 1288 O HOH A 430 15.809 9.999 1.538 1.00 0.00 O -HETATM 1289 H1 HOH A 430 15.437 10.832 1.831 1.00 0.00 H -HETATM 1290 H2 HOH A 430 16.374 9.722 2.259 1.00 0.00 H -HETATM 1291 O HOH A 431 5.723 11.599 2.033 1.00 0.00 O -HETATM 1292 H1 HOH A 431 5.806 11.196 2.897 1.00 0.00 H -HETATM 1293 H2 HOH A 431 4.923 11.221 1.667 1.00 0.00 H -HETATM 1294 O HOH A 432 4.757 12.036 26.670 1.00 0.00 O -HETATM 1295 H1 HOH A 432 3.973 11.579 26.367 1.00 0.00 H -HETATM 1296 H2 HOH A 432 5.483 11.570 26.255 1.00 0.00 H -HETATM 1297 O HOH A 433 30.420 17.307 26.883 1.00 0.00 O -HETATM 1298 H1 HOH A 433 29.705 17.039 26.306 1.00 0.00 H -HETATM 1299 H2 HOH A 433 30.048 18.011 27.415 1.00 0.00 H -HETATM 1300 O HOH A 434 16.907 22.714 6.869 1.00 0.00 O -HETATM 1301 H1 HOH A 434 16.153 22.790 6.284 1.00 0.00 H -HETATM 1302 H2 HOH A 434 17.653 22.584 6.282 1.00 0.00 H -HETATM 1303 O HOH A 435 21.441 11.981 18.677 1.00 0.00 O -HETATM 1304 H1 HOH A 435 21.530 11.487 17.863 1.00 0.00 H -HETATM 1305 H2 HOH A 435 21.244 12.875 18.396 1.00 0.00 H -HETATM 1306 O HOH A 436 19.592 10.738 20.242 1.00 0.00 O -HETATM 1307 H1 HOH A 436 20.158 11.294 19.707 1.00 0.00 H -HETATM 1308 H2 HOH A 436 20.132 9.976 20.450 1.00 0.00 H -HETATM 1309 O HOH A 437 13.412 25.947 2.778 1.00 0.00 O -HETATM 1310 H1 HOH A 437 13.198 26.521 3.513 1.00 0.00 H -HETATM 1311 H2 HOH A 437 13.022 25.104 3.011 1.00 0.00 H -HETATM 1312 O HOH A 438 17.907 3.140 27.049 1.00 0.00 O -HETATM 1313 H1 HOH A 438 17.486 3.846 27.540 1.00 0.00 H -HETATM 1314 H2 HOH A 438 18.377 3.585 26.343 1.00 0.00 H -HETATM 1315 O HOH A 439 26.802 -0.121 19.237 1.00 0.00 O -HETATM 1316 H1 HOH A 439 27.273 0.131 20.032 1.00 0.00 H -HETATM 1317 H2 HOH A 439 26.745 0.686 18.726 1.00 0.00 H -HETATM 1318 O HOH A 440 3.099 19.752 18.236 1.00 0.00 O -HETATM 1319 H1 HOH A 440 2.553 20.143 18.918 1.00 0.00 H -HETATM 1320 H2 HOH A 440 3.221 20.453 17.595 1.00 0.00 H -HETATM 1321 O HOH A 441 8.825 26.338 28.857 1.00 0.00 O -HETATM 1322 H1 HOH A 441 8.885 27.151 28.355 1.00 0.00 H -HETATM 1323 H2 HOH A 441 8.941 25.646 28.207 1.00 0.00 H -HETATM 1324 O HOH A 442 22.207 30.683 14.741 1.00 0.00 O -HETATM 1325 H1 HOH A 442 21.826 29.873 15.080 1.00 0.00 H -HETATM 1326 H2 HOH A 442 21.842 30.768 13.860 1.00 0.00 H -HETATM 1327 O HOH A 443 24.228 30.589 11.074 1.00 0.00 O -HETATM 1328 H1 HOH A 443 24.599 30.437 11.944 1.00 0.00 H -HETATM 1329 H2 HOH A 443 23.475 30.000 11.028 1.00 0.00 H -HETATM 1330 O HOH A 444 27.015 27.471 29.933 1.00 0.00 O -HETATM 1331 H1 HOH A 444 27.291 26.657 29.513 1.00 0.00 H -HETATM 1332 H2 HOH A 444 26.502 27.925 29.265 1.00 0.00 H -HETATM 1333 O HOH A 445 15.590 16.995 8.452 1.00 0.00 O -HETATM 1334 H1 HOH A 445 16.081 17.504 7.808 1.00 0.00 H -HETATM 1335 H2 HOH A 445 15.024 17.636 8.884 1.00 0.00 H -HETATM 1336 O HOH A 446 5.110 6.061 24.345 1.00 0.00 O -HETATM 1337 H1 HOH A 446 5.431 5.700 25.171 1.00 0.00 H -HETATM 1338 H2 HOH A 446 4.424 6.677 24.603 1.00 0.00 H -HETATM 1339 O HOH A 447 24.652 15.372 18.517 1.00 0.00 O -HETATM 1340 H1 HOH A 447 24.848 14.924 17.693 1.00 0.00 H -HETATM 1341 H2 HOH A 447 24.396 14.671 19.116 1.00 0.00 H -HETATM 1342 O HOH A 448 14.201 1.360 17.495 1.00 0.00 O -HETATM 1343 H1 HOH A 448 14.581 1.432 18.370 1.00 0.00 H -HETATM 1344 H2 HOH A 448 13.505 2.017 17.481 1.00 0.00 H -HETATM 1345 O HOH A 449 11.775 21.744 15.139 1.00 0.00 O -HETATM 1346 H1 HOH A 449 11.684 22.280 14.351 1.00 0.00 H -HETATM 1347 H2 HOH A 449 12.379 22.236 15.695 1.00 0.00 H -HETATM 1348 O HOH A 450 29.336 21.782 6.477 1.00 0.00 O -HETATM 1349 H1 HOH A 450 29.766 21.695 7.328 1.00 0.00 H -HETATM 1350 H2 HOH A 450 30.055 21.798 5.845 1.00 0.00 H -HETATM 1351 O HOH A 451 27.708 6.036 3.540 1.00 0.00 O -HETATM 1352 H1 HOH A 451 28.649 6.182 3.446 1.00 0.00 H -HETATM 1353 H2 HOH A 451 27.316 6.897 3.396 1.00 0.00 H -HETATM 1354 O HOH A 452 0.411 9.465 26.177 1.00 0.00 O -HETATM 1355 H1 HOH A 452 0.476 8.774 26.836 1.00 0.00 H -HETATM 1356 H2 HOH A 452 -0.219 10.086 26.542 1.00 0.00 H -HETATM 1357 O HOH A 453 1.640 25.912 3.070 1.00 0.00 O -HETATM 1358 H1 HOH A 453 2.265 25.210 2.887 1.00 0.00 H -HETATM 1359 H2 HOH A 453 1.809 26.567 2.393 1.00 0.00 H -HETATM 1360 O HOH A 454 0.364 18.052 2.409 1.00 0.00 O -HETATM 1361 H1 HOH A 454 1.103 18.243 2.986 1.00 0.00 H -HETATM 1362 H2 HOH A 454 0.360 18.771 1.777 1.00 0.00 H -HETATM 1363 O HOH A 455 21.115 6.662 4.317 1.00 0.00 O -HETATM 1364 H1 HOH A 455 21.340 6.406 5.212 1.00 0.00 H -HETATM 1365 H2 HOH A 455 21.836 7.228 4.041 1.00 0.00 H -HETATM 1366 O HOH A 456 6.537 19.431 5.384 1.00 0.00 O -HETATM 1367 H1 HOH A 456 6.091 19.520 6.227 1.00 0.00 H -HETATM 1368 H2 HOH A 456 6.040 18.758 4.919 1.00 0.00 H -HETATM 1369 O HOH A 457 10.961 2.510 1.749 1.00 0.00 O -HETATM 1370 H1 HOH A 457 11.522 3.282 1.823 1.00 0.00 H -HETATM 1371 H2 HOH A 457 10.229 2.688 2.340 1.00 0.00 H -HETATM 1372 O HOH A 458 30.011 6.801 9.986 1.00 0.00 O -HETATM 1373 H1 HOH A 458 29.851 7.589 9.466 1.00 0.00 H -HETATM 1374 H2 HOH A 458 30.699 7.055 10.601 1.00 0.00 H -HETATM 1375 O HOH A 459 16.595 9.046 12.274 1.00 0.00 O -HETATM 1376 H1 HOH A 459 16.329 9.597 13.010 1.00 0.00 H -HETATM 1377 H2 HOH A 459 17.029 8.296 12.681 1.00 0.00 H -HETATM 1378 O HOH A 460 24.495 6.577 16.387 1.00 0.00 O -HETATM 1379 H1 HOH A 460 25.364 6.567 16.789 1.00 0.00 H -HETATM 1380 H2 HOH A 460 24.190 7.477 16.497 1.00 0.00 H -HETATM 1381 O HOH A 461 11.678 14.279 12.623 1.00 0.00 O -HETATM 1382 H1 HOH A 461 12.585 13.974 12.592 1.00 0.00 H -HETATM 1383 H2 HOH A 461 11.738 15.225 12.492 1.00 0.00 H -HETATM 1384 O HOH A 462 22.563 2.302 16.525 1.00 0.00 O -HETATM 1385 H1 HOH A 462 23.026 3.025 16.104 1.00 0.00 H -HETATM 1386 H2 HOH A 462 22.390 1.682 15.817 1.00 0.00 H -HETATM 1387 O HOH A 463 0.622 12.940 13.140 1.00 0.00 O -HETATM 1388 H1 HOH A 463 0.773 12.018 13.350 1.00 0.00 H -HETATM 1389 H2 HOH A 463 0.606 12.969 12.183 1.00 0.00 H -HETATM 1390 O HOH A 464 15.989 22.160 2.259 1.00 0.00 O -HETATM 1391 H1 HOH A 464 15.322 21.533 1.980 1.00 0.00 H -HETATM 1392 H2 HOH A 464 16.223 22.633 1.460 1.00 0.00 H -HETATM 1393 O HOH A 465 13.614 29.392 18.275 1.00 0.00 O -HETATM 1394 H1 HOH A 465 13.930 30.279 18.104 1.00 0.00 H -HETATM 1395 H2 HOH A 465 14.312 28.982 18.786 1.00 0.00 H -HETATM 1396 O HOH A 466 29.097 8.773 19.735 1.00 0.00 O -HETATM 1397 H1 HOH A 466 29.358 8.521 18.850 1.00 0.00 H -HETATM 1398 H2 HOH A 466 28.144 8.677 19.741 1.00 0.00 H -HETATM 1399 O HOH A 467 16.803 9.250 26.133 1.00 0.00 O -HETATM 1400 H1 HOH A 467 17.322 8.739 25.513 1.00 0.00 H -HETATM 1401 H2 HOH A 467 17.306 10.054 26.262 1.00 0.00 H -HETATM 1402 O HOH A 468 16.896 5.268 28.316 1.00 0.00 O -HETATM 1403 H1 HOH A 468 16.610 5.058 29.205 1.00 0.00 H -HETATM 1404 H2 HOH A 468 16.474 6.105 28.119 1.00 0.00 H -HETATM 1405 O HOH A 469 9.274 11.157 28.302 1.00 0.00 O -HETATM 1406 H1 HOH A 469 9.505 11.884 28.881 1.00 0.00 H -HETATM 1407 H2 HOH A 469 8.384 10.918 28.561 1.00 0.00 H -HETATM 1408 O HOH A 470 26.904 22.784 24.345 1.00 0.00 O -HETATM 1409 H1 HOH A 470 26.482 22.536 25.168 1.00 0.00 H -HETATM 1410 H2 HOH A 470 26.288 22.506 23.667 1.00 0.00 H -HETATM 1411 O HOH A 471 17.506 2.601 17.628 1.00 0.00 O -HETATM 1412 H1 HOH A 471 18.026 3.217 17.112 1.00 0.00 H -HETATM 1413 H2 HOH A 471 17.160 1.982 16.985 1.00 0.00 H -HETATM 1414 O HOH A 472 7.903 6.508 23.672 1.00 0.00 O -HETATM 1415 H1 HOH A 472 8.288 5.700 24.010 1.00 0.00 H -HETATM 1416 H2 HOH A 472 6.970 6.311 23.583 1.00 0.00 H -HETATM 1417 O HOH A 473 21.761 20.964 29.431 1.00 0.00 O -HETATM 1418 H1 HOH A 473 21.613 21.888 29.636 1.00 0.00 H -HETATM 1419 H2 HOH A 473 21.215 20.489 30.058 1.00 0.00 H -HETATM 1420 O HOH A 474 17.259 12.962 2.855 1.00 0.00 O -HETATM 1421 H1 HOH A 474 16.959 13.656 3.443 1.00 0.00 H -HETATM 1422 H2 HOH A 474 16.461 12.498 2.604 1.00 0.00 H -HETATM 1423 O HOH A 475 27.410 20.537 22.104 1.00 0.00 O -HETATM 1424 H1 HOH A 475 26.490 20.673 21.878 1.00 0.00 H -HETATM 1425 H2 HOH A 475 27.766 20.038 21.369 1.00 0.00 H -HETATM 1426 O HOH A 476 22.227 2.622 25.652 1.00 0.00 O -HETATM 1427 H1 HOH A 476 21.577 2.888 26.303 1.00 0.00 H -HETATM 1428 H2 HOH A 476 21.937 3.038 24.840 1.00 0.00 H -HETATM 1429 O HOH A 477 23.923 0.253 22.603 1.00 0.00 O -HETATM 1430 H1 HOH A 477 24.495 0.938 22.255 1.00 0.00 H -HETATM 1431 H2 HOH A 477 24.397 -0.562 22.439 1.00 0.00 H -HETATM 1432 O HOH A 478 9.710 10.091 12.127 1.00 0.00 O -HETATM 1433 H1 HOH A 478 9.608 10.629 11.342 1.00 0.00 H -HETATM 1434 H2 HOH A 478 10.253 9.355 11.844 1.00 0.00 H -HETATM 1435 O HOH A 479 16.100 18.679 20.839 1.00 0.00 O -HETATM 1436 H1 HOH A 479 15.426 18.002 20.776 1.00 0.00 H -HETATM 1437 H2 HOH A 479 16.296 18.736 21.774 1.00 0.00 H -HETATM 1438 O HOH A 480 10.465 29.593 24.727 1.00 0.00 O -HETATM 1439 H1 HOH A 480 10.171 30.082 23.959 1.00 0.00 H -HETATM 1440 H2 HOH A 480 11.076 30.184 25.168 1.00 0.00 H -HETATM 1441 O HOH A 481 26.943 19.654 26.817 1.00 0.00 O -HETATM 1442 H1 HOH A 481 27.035 19.309 25.929 1.00 0.00 H -HETATM 1443 H2 HOH A 481 26.401 20.437 26.715 1.00 0.00 H -HETATM 1444 O HOH A 482 26.827 23.224 13.005 1.00 0.00 O -HETATM 1445 H1 HOH A 482 26.076 23.065 12.433 1.00 0.00 H -HETATM 1446 H2 HOH A 482 27.157 22.350 13.215 1.00 0.00 H -HETATM 1447 O HOH A 483 6.311 25.796 8.294 1.00 0.00 O -HETATM 1448 H1 HOH A 483 5.362 25.852 8.410 1.00 0.00 H -HETATM 1449 H2 HOH A 483 6.426 25.522 7.384 1.00 0.00 H -HETATM 1450 O HOH A 484 29.880 24.901 22.359 1.00 0.00 O -HETATM 1451 H1 HOH A 484 28.973 25.172 22.503 1.00 0.00 H -HETATM 1452 H2 HOH A 484 29.840 23.946 22.311 1.00 0.00 H -HETATM 1453 O HOH A 485 11.872 30.178 12.545 1.00 0.00 O -HETATM 1454 H1 HOH A 485 11.572 31.067 12.734 1.00 0.00 H -HETATM 1455 H2 HOH A 485 11.111 29.745 12.156 1.00 0.00 H -HETATM 1456 O HOH A 486 2.467 6.598 12.992 1.00 0.00 O -HETATM 1457 H1 HOH A 486 3.202 6.782 13.577 1.00 0.00 H -HETATM 1458 H2 HOH A 486 2.771 5.873 12.445 1.00 0.00 H -HETATM 1459 O HOH A 487 22.727 0.127 25.076 1.00 0.00 O -HETATM 1460 H1 HOH A 487 23.067 0.143 24.182 1.00 0.00 H -HETATM 1461 H2 HOH A 487 22.539 1.044 25.278 1.00 0.00 H -HETATM 1462 O HOH A 488 15.359 16.954 15.271 1.00 0.00 O -HETATM 1463 H1 HOH A 488 16.199 17.133 14.848 1.00 0.00 H -HETATM 1464 H2 HOH A 488 14.780 17.650 14.959 1.00 0.00 H -HETATM 1465 O HOH A 489 6.195 18.893 28.132 1.00 0.00 O -HETATM 1466 H1 HOH A 489 5.316 19.140 27.847 1.00 0.00 H -HETATM 1467 H2 HOH A 489 6.697 19.707 28.096 1.00 0.00 H -HETATM 1468 O HOH A 490 4.835 2.130 3.183 1.00 0.00 O -HETATM 1469 H1 HOH A 490 5.115 2.911 2.706 1.00 0.00 H -HETATM 1470 H2 HOH A 490 5.648 1.659 3.370 1.00 0.00 H -HETATM 1471 O HOH A 491 14.694 12.408 2.158 1.00 0.00 O -HETATM 1472 H1 HOH A 491 14.578 12.582 3.092 1.00 0.00 H -HETATM 1473 H2 HOH A 491 13.809 12.444 1.796 1.00 0.00 H -HETATM 1474 O HOH A 492 3.454 12.403 21.280 1.00 0.00 O -HETATM 1475 H1 HOH A 492 3.081 12.953 21.969 1.00 0.00 H -HETATM 1476 H2 HOH A 492 4.305 12.131 21.624 1.00 0.00 H -HETATM 1477 O HOH A 493 13.467 5.647 6.639 1.00 0.00 O -HETATM 1478 H1 HOH A 493 12.632 5.421 7.049 1.00 0.00 H -HETATM 1479 H2 HOH A 493 13.637 6.546 6.920 1.00 0.00 H -HETATM 1480 O HOH A 494 12.194 4.783 28.266 1.00 0.00 O -HETATM 1481 H1 HOH A 494 12.759 4.685 29.032 1.00 0.00 H -HETATM 1482 H2 HOH A 494 12.576 5.512 27.777 1.00 0.00 H -HETATM 1483 O HOH A 495 16.178 5.078 0.171 1.00 0.00 O -HETATM 1484 H1 HOH A 495 16.168 5.473 1.042 1.00 0.00 H -HETATM 1485 H2 HOH A 495 16.625 4.240 0.292 1.00 0.00 H -HETATM 1486 O HOH A 496 23.535 4.302 15.274 1.00 0.00 O -HETATM 1487 H1 HOH A 496 23.910 5.090 15.667 1.00 0.00 H -HETATM 1488 H2 HOH A 496 24.210 3.988 14.673 1.00 0.00 H -HETATM 1489 O HOH A 497 14.922 26.703 7.040 1.00 0.00 O -HETATM 1490 H1 HOH A 497 15.612 27.199 6.601 1.00 0.00 H -HETATM 1491 H2 HOH A 497 14.847 27.108 7.904 1.00 0.00 H -HETATM 1492 O HOH A 498 5.592 1.558 30.723 1.00 0.00 O -HETATM 1493 H1 HOH A 498 5.519 0.693 31.127 1.00 0.00 H -HETATM 1494 H2 HOH A 498 6.269 1.454 30.055 1.00 0.00 H -HETATM 1495 O HOH A 499 14.223 30.444 11.028 1.00 0.00 O -HETATM 1496 H1 HOH A 499 13.507 30.365 11.659 1.00 0.00 H -HETATM 1497 H2 HOH A 499 15.007 30.211 11.524 1.00 0.00 H -HETATM 1498 O HOH A 500 26.490 16.785 22.952 1.00 0.00 O -HETATM 1499 H1 HOH A 500 26.100 16.159 23.562 1.00 0.00 H -HETATM 1500 H2 HOH A 500 27.307 16.371 22.673 1.00 0.00 H -HETATM 1501 O HOH A 501 2.903 20.549 13.983 1.00 0.00 O -HETATM 1502 H1 HOH A 501 3.421 21.004 13.319 1.00 0.00 H -HETATM 1503 H2 HOH A 501 2.684 21.227 14.622 1.00 0.00 H -HETATM 1504 O HOH A 502 8.025 27.436 18.670 1.00 0.00 O -HETATM 1505 H1 HOH A 502 8.082 28.315 19.045 1.00 0.00 H -HETATM 1506 H2 HOH A 502 7.108 27.346 18.410 1.00 0.00 H -HETATM 1507 O HOH A 503 17.797 16.943 13.813 1.00 0.00 O -HETATM 1508 H1 HOH A 503 18.435 16.229 13.814 1.00 0.00 H -HETATM 1509 H2 HOH A 503 18.268 17.685 14.194 1.00 0.00 H -HETATM 1510 O HOH A 504 1.627 24.594 23.619 1.00 0.00 O -HETATM 1511 H1 HOH A 504 0.706 24.772 23.429 1.00 0.00 H -HETATM 1512 H2 HOH A 504 1.637 24.338 24.541 1.00 0.00 H -HETATM 1513 O HOH A 505 21.788 27.724 27.359 1.00 0.00 O -HETATM 1514 H1 HOH A 505 22.442 27.167 26.935 1.00 0.00 H -HETATM 1515 H2 HOH A 505 22.275 28.501 27.632 1.00 0.00 H -HETATM 1516 O HOH A 506 17.095 23.883 19.082 1.00 0.00 O -HETATM 1517 H1 HOH A 506 16.362 23.625 19.640 1.00 0.00 H -HETATM 1518 H2 HOH A 506 17.377 24.728 19.431 1.00 0.00 H -HETATM 1519 O HOH A 507 7.573 1.308 28.999 1.00 0.00 O -HETATM 1520 H1 HOH A 507 7.774 1.906 28.280 1.00 0.00 H -HETATM 1521 H2 HOH A 507 8.368 1.296 29.531 1.00 0.00 H -HETATM 1522 O HOH A 508 4.228 6.765 14.972 1.00 0.00 O -HETATM 1523 H1 HOH A 508 4.044 6.647 15.904 1.00 0.00 H -HETATM 1524 H2 HOH A 508 4.761 7.559 14.930 1.00 0.00 H -HETATM 1525 O HOH A 509 22.261 16.287 22.406 1.00 0.00 O -HETATM 1526 H1 HOH A 509 22.799 17.045 22.635 1.00 0.00 H -HETATM 1527 H2 HOH A 509 22.070 16.401 21.475 1.00 0.00 H -HETATM 1528 O HOH A 510 18.753 1.390 19.705 1.00 0.00 O -HETATM 1529 H1 HOH A 510 18.325 1.967 19.072 1.00 0.00 H -HETATM 1530 H2 HOH A 510 18.234 0.586 19.685 1.00 0.00 H -HETATM 1531 O HOH A 511 12.503 26.411 27.044 1.00 0.00 O -HETATM 1532 H1 HOH A 511 13.026 27.191 27.231 1.00 0.00 H -HETATM 1533 H2 HOH A 511 12.024 26.629 26.245 1.00 0.00 H -HETATM 1534 O HOH A 512 14.197 28.225 9.255 1.00 0.00 O -HETATM 1535 H1 HOH A 512 14.143 27.600 9.978 1.00 0.00 H -HETATM 1536 H2 HOH A 512 14.232 29.082 9.679 1.00 0.00 H -HETATM 1537 O HOH A 513 19.324 7.342 11.323 1.00 0.00 O -HETATM 1538 H1 HOH A 513 19.672 8.221 11.475 1.00 0.00 H -HETATM 1539 H2 HOH A 513 19.001 7.062 12.180 1.00 0.00 H -HETATM 1540 O HOH A 514 24.802 17.774 13.731 1.00 0.00 O -HETATM 1541 H1 HOH A 514 25.631 18.080 13.362 1.00 0.00 H -HETATM 1542 H2 HOH A 514 24.138 18.077 13.112 1.00 0.00 H -HETATM 1543 O HOH A 515 0.670 9.687 16.143 1.00 0.00 O -HETATM 1544 H1 HOH A 515 1.043 8.888 16.515 1.00 0.00 H -HETATM 1545 H2 HOH A 515 0.972 10.385 16.724 1.00 0.00 H -HETATM 1546 O HOH A 516 29.540 4.882 15.132 1.00 0.00 O -HETATM 1547 H1 HOH A 516 29.427 5.833 15.124 1.00 0.00 H -HETATM 1548 H2 HOH A 516 30.217 4.715 14.476 1.00 0.00 H -HETATM 1549 O HOH A 517 27.493 27.506 20.358 1.00 0.00 O -HETATM 1550 H1 HOH A 517 27.649 27.843 19.476 1.00 0.00 H -HETATM 1551 H2 HOH A 517 27.932 28.131 20.935 1.00 0.00 H -HETATM 1552 O HOH A 518 17.492 2.800 0.015 1.00 0.00 O -HETATM 1553 H1 HOH A 518 18.412 3.039 0.130 1.00 0.00 H -HETATM 1554 H2 HOH A 518 17.504 1.851 -0.108 1.00 0.00 H -HETATM 1555 O HOH A 519 25.596 29.979 13.337 1.00 0.00 O -HETATM 1556 H1 HOH A 519 25.303 30.231 14.213 1.00 0.00 H -HETATM 1557 H2 HOH A 519 25.682 29.026 13.378 1.00 0.00 H -HETATM 1558 O HOH A 520 6.951 4.576 17.871 1.00 0.00 O -HETATM 1559 H1 HOH A 520 6.204 4.787 18.432 1.00 0.00 H -HETATM 1560 H2 HOH A 520 7.242 5.422 17.530 1.00 0.00 H -HETATM 1561 O HOH A 521 1.025 2.269 5.761 1.00 0.00 O -HETATM 1562 H1 HOH A 521 1.319 1.409 5.461 1.00 0.00 H -HETATM 1563 H2 HOH A 521 1.486 2.890 5.198 1.00 0.00 H -HETATM 1564 O HOH A 522 28.626 8.186 6.058 1.00 0.00 O -HETATM 1565 H1 HOH A 522 27.710 7.975 6.234 1.00 0.00 H -HETATM 1566 H2 HOH A 522 29.108 7.401 6.318 1.00 0.00 H -HETATM 1567 O HOH A 523 3.446 26.319 7.930 1.00 0.00 O -HETATM 1568 H1 HOH A 523 2.637 25.941 7.585 1.00 0.00 H -HETATM 1569 H2 HOH A 523 3.227 26.574 8.827 1.00 0.00 H -HETATM 1570 O HOH A 524 21.614 7.042 15.239 1.00 0.00 O -HETATM 1571 H1 HOH A 524 22.405 7.324 14.779 1.00 0.00 H -HETATM 1572 H2 HOH A 524 21.370 6.219 14.816 1.00 0.00 H -HETATM 1573 O HOH A 525 11.950 25.226 17.070 1.00 0.00 O -HETATM 1574 H1 HOH A 525 11.107 24.817 16.874 1.00 0.00 H -HETATM 1575 H2 HOH A 525 11.860 26.125 16.755 1.00 0.00 H -HETATM 1576 O HOH A 526 11.077 12.138 26.402 1.00 0.00 O -HETATM 1577 H1 HOH A 526 11.603 11.338 26.405 1.00 0.00 H -HETATM 1578 H2 HOH A 526 10.487 12.040 27.149 1.00 0.00 H -HETATM 1579 O HOH A 527 6.375 26.621 24.747 1.00 0.00 O -HETATM 1580 H1 HOH A 527 6.034 26.126 24.003 1.00 0.00 H -HETATM 1581 H2 HOH A 527 6.361 27.533 24.456 1.00 0.00 H -HETATM 1582 O HOH A 528 14.138 1.924 26.673 1.00 0.00 O -HETATM 1583 H1 HOH A 528 14.111 2.792 26.272 1.00 0.00 H -HETATM 1584 H2 HOH A 528 14.987 1.565 26.414 1.00 0.00 H -HETATM 1585 O HOH A 529 6.487 30.739 3.879 1.00 0.00 O -HETATM 1586 H1 HOH A 529 6.304 30.211 4.656 1.00 0.00 H -HETATM 1587 H2 HOH A 529 7.377 31.063 4.013 1.00 0.00 H -HETATM 1588 O HOH A 530 28.861 28.957 22.157 1.00 0.00 O -HETATM 1589 H1 HOH A 530 29.718 28.663 21.850 1.00 0.00 H -HETATM 1590 H2 HOH A 530 28.892 28.838 23.106 1.00 0.00 H -HETATM 1591 O HOH A 531 16.682 1.175 25.597 1.00 0.00 O -HETATM 1592 H1 HOH A 531 16.818 1.451 24.691 1.00 0.00 H -HETATM 1593 H2 HOH A 531 17.121 1.846 26.121 1.00 0.00 H -HETATM 1594 O HOH A 532 11.615 20.333 25.521 1.00 0.00 O -HETATM 1595 H1 HOH A 532 12.458 20.755 25.685 1.00 0.00 H -HETATM 1596 H2 HOH A 532 11.739 19.860 24.698 1.00 0.00 H -HETATM 1597 O HOH A 533 0.994 21.535 4.641 1.00 0.00 O -HETATM 1598 H1 HOH A 533 0.943 22.112 3.879 1.00 0.00 H -HETATM 1599 H2 HOH A 533 1.296 20.698 4.288 1.00 0.00 H -HETATM 1600 O HOH A 534 17.196 12.103 26.614 1.00 0.00 O -HETATM 1601 H1 HOH A 534 17.770 12.415 27.314 1.00 0.00 H -HETATM 1602 H2 HOH A 534 16.314 12.172 26.978 1.00 0.00 H -HETATM 1603 O HOH A 535 25.718 29.244 28.237 1.00 0.00 O -HETATM 1604 H1 HOH A 535 24.808 29.542 28.242 1.00 0.00 H -HETATM 1605 H2 HOH A 535 26.233 30.048 28.305 1.00 0.00 H -HETATM 1606 O HOH A 536 9.452 11.021 9.273 1.00 0.00 O -HETATM 1607 H1 HOH A 536 9.400 11.877 9.698 1.00 0.00 H -HETATM 1608 H2 HOH A 536 10.372 10.932 9.023 1.00 0.00 H -HETATM 1609 O HOH A 537 29.602 21.253 11.164 1.00 0.00 O -HETATM 1610 H1 HOH A 537 30.157 20.676 11.688 1.00 0.00 H -HETATM 1611 H2 HOH A 537 30.127 21.452 10.389 1.00 0.00 H -HETATM 1612 O HOH A 538 19.519 1.142 28.069 1.00 0.00 O -HETATM 1613 H1 HOH A 538 18.933 1.859 27.829 1.00 0.00 H -HETATM 1614 H2 HOH A 538 19.629 0.641 27.261 1.00 0.00 H -HETATM 1615 O HOH A 539 28.522 0.691 21.072 1.00 0.00 O -HETATM 1616 H1 HOH A 539 28.365 1.392 21.704 1.00 0.00 H -HETATM 1617 H2 HOH A 539 28.804 -0.053 21.605 1.00 0.00 H -HETATM 1618 O HOH A 540 2.556 2.813 14.090 1.00 0.00 O -HETATM 1619 H1 HOH A 540 2.250 2.414 14.904 1.00 0.00 H -HETATM 1620 H2 HOH A 540 2.779 2.071 13.527 1.00 0.00 H -HETATM 1621 O HOH A 541 29.437 2.075 4.714 1.00 0.00 O -HETATM 1622 H1 HOH A 541 30.312 2.334 5.003 1.00 0.00 H -HETATM 1623 H2 HOH A 541 29.423 1.123 4.814 1.00 0.00 H -HETATM 1624 O HOH A 542 11.416 4.029 11.957 1.00 0.00 O -HETATM 1625 H1 HOH A 542 12.283 4.432 11.904 1.00 0.00 H -HETATM 1626 H2 HOH A 542 11.196 3.813 11.051 1.00 0.00 H -HETATM 1627 O HOH A 543 23.792 18.798 16.094 1.00 0.00 O -HETATM 1628 H1 HOH A 543 24.035 18.445 15.238 1.00 0.00 H -HETATM 1629 H2 HOH A 543 24.350 19.568 16.204 1.00 0.00 H -HETATM 1630 O HOH A 544 24.491 7.476 29.102 1.00 0.00 O -HETATM 1631 H1 HOH A 544 24.814 6.617 29.375 1.00 0.00 H -HETATM 1632 H2 HOH A 544 25.254 8.050 29.163 1.00 0.00 H -HETATM 1633 O HOH A 545 5.369 27.828 3.922 1.00 0.00 O -HETATM 1634 H1 HOH A 545 6.276 27.907 3.627 1.00 0.00 H -HETATM 1635 H2 HOH A 545 4.855 28.249 3.233 1.00 0.00 H -HETATM 1636 O HOH A 546 29.515 4.466 11.692 1.00 0.00 O -HETATM 1637 H1 HOH A 546 29.668 5.253 11.169 1.00 0.00 H -HETATM 1638 H2 HOH A 546 30.240 4.448 12.317 1.00 0.00 H -HETATM 1639 O HOH A 547 6.598 13.886 17.058 1.00 0.00 O -HETATM 1640 H1 HOH A 547 6.691 13.702 17.993 1.00 0.00 H -HETATM 1641 H2 HOH A 547 5.748 14.319 16.982 1.00 0.00 H -HETATM 1642 O HOH A 548 8.737 8.551 25.334 1.00 0.00 O -HETATM 1643 H1 HOH A 548 8.492 7.704 24.961 1.00 0.00 H -HETATM 1644 H2 HOH A 548 9.535 8.797 24.866 1.00 0.00 H -HETATM 1645 O HOH A 549 17.101 22.791 28.629 1.00 0.00 O -HETATM 1646 H1 HOH A 549 16.826 22.903 27.719 1.00 0.00 H -HETATM 1647 H2 HOH A 549 17.396 21.882 28.680 1.00 0.00 H -HETATM 1648 O HOH A 550 11.332 13.926 17.345 1.00 0.00 O -HETATM 1649 H1 HOH A 550 12.230 14.247 17.264 1.00 0.00 H -HETATM 1650 H2 HOH A 550 11.101 13.632 16.464 1.00 0.00 H -HETATM 1651 O HOH A 551 15.242 29.026 23.031 1.00 0.00 O -HETATM 1652 H1 HOH A 551 14.510 28.412 23.078 1.00 0.00 H -HETATM 1653 H2 HOH A 551 14.836 29.868 22.824 1.00 0.00 H -HETATM 1654 O HOH A 552 13.430 29.137 27.368 1.00 0.00 O -HETATM 1655 H1 HOH A 552 14.158 29.127 26.746 1.00 0.00 H -HETATM 1656 H2 HOH A 552 12.924 29.915 27.133 1.00 0.00 H -HETATM 1657 O HOH A 553 9.201 19.493 5.004 1.00 0.00 O -HETATM 1658 H1 HOH A 553 8.255 19.572 5.132 1.00 0.00 H -HETATM 1659 H2 HOH A 553 9.407 18.601 5.284 1.00 0.00 H -HETATM 1660 O HOH A 554 -0.303 8.056 23.944 1.00 0.00 O -HETATM 1661 H1 HOH A 554 0.010 8.597 24.669 1.00 0.00 H -HETATM 1662 H2 HOH A 554 0.347 8.183 23.253 1.00 0.00 H -HETATM 1663 O HOH A 555 9.372 27.691 15.905 1.00 0.00 O -HETATM 1664 H1 HOH A 555 8.992 27.415 16.740 1.00 0.00 H -HETATM 1665 H2 HOH A 555 10.277 27.918 16.117 1.00 0.00 H -HETATM 1666 O HOH A 556 8.644 24.315 4.162 1.00 0.00 O -HETATM 1667 H1 HOH A 556 8.242 24.720 3.393 1.00 0.00 H -HETATM 1668 H2 HOH A 556 8.196 23.474 4.252 1.00 0.00 H -HETATM 1669 O HOH A 557 14.398 0.761 22.719 1.00 0.00 O -HETATM 1670 H1 HOH A 557 15.295 0.966 22.981 1.00 0.00 H -HETATM 1671 H2 HOH A 557 13.950 1.606 22.714 1.00 0.00 H -HETATM 1672 O HOH A 558 14.622 17.070 25.509 1.00 0.00 O -HETATM 1673 H1 HOH A 558 14.958 16.331 26.017 1.00 0.00 H -HETATM 1674 H2 HOH A 558 14.723 17.825 26.088 1.00 0.00 H -HETATM 1675 O HOH A 559 22.934 14.753 9.900 1.00 0.00 O -HETATM 1676 H1 HOH A 559 23.703 14.228 9.677 1.00 0.00 H -HETATM 1677 H2 HOH A 559 23.293 15.586 10.206 1.00 0.00 H -HETATM 1678 O HOH A 560 2.742 3.662 3.975 1.00 0.00 O -HETATM 1679 H1 HOH A 560 3.186 4.189 4.638 1.00 0.00 H -HETATM 1680 H2 HOH A 560 3.346 2.941 3.797 1.00 0.00 H -HETATM 1681 O HOH A 561 23.062 18.824 11.810 1.00 0.00 O -HETATM 1682 H1 HOH A 561 22.376 18.624 11.173 1.00 0.00 H -HETATM 1683 H2 HOH A 561 22.888 19.728 12.073 1.00 0.00 H -HETATM 1684 O HOH A 562 6.207 30.047 1.315 1.00 0.00 O -HETATM 1685 H1 HOH A 562 5.316 29.709 1.407 1.00 0.00 H -HETATM 1686 H2 HOH A 562 6.443 30.341 2.195 1.00 0.00 H -HETATM 1687 O HOH A 563 11.965 26.425 12.508 1.00 0.00 O -HETATM 1688 H1 HOH A 563 12.150 27.004 13.247 1.00 0.00 H -HETATM 1689 H2 HOH A 563 11.787 25.574 12.908 1.00 0.00 H -HETATM 1690 O HOH A 564 8.544 21.378 23.451 1.00 0.00 O -HETATM 1691 H1 HOH A 564 8.149 21.333 22.580 1.00 0.00 H -HETATM 1692 H2 HOH A 564 8.771 20.472 23.659 1.00 0.00 H -HETATM 1693 O HOH A 565 22.428 2.561 3.868 1.00 0.00 O -HETATM 1694 H1 HOH A 565 22.955 2.010 3.289 1.00 0.00 H -HETATM 1695 H2 HOH A 565 21.604 2.085 3.968 1.00 0.00 H -HETATM 1696 O HOH A 566 12.921 1.278 9.039 1.00 0.00 O -HETATM 1697 H1 HOH A 566 13.581 1.859 8.661 1.00 0.00 H -HETATM 1698 H2 HOH A 566 13.396 0.773 9.699 1.00 0.00 H -HETATM 1699 O HOH A 567 20.056 24.160 7.526 1.00 0.00 O -HETATM 1700 H1 HOH A 567 19.921 23.699 6.698 1.00 0.00 H -HETATM 1701 H2 HOH A 567 20.427 23.499 8.111 1.00 0.00 H -HETATM 1702 O HOH A 568 28.792 7.490 14.768 1.00 0.00 O -HETATM 1703 H1 HOH A 568 29.001 8.126 14.084 1.00 0.00 H -HETATM 1704 H2 HOH A 568 27.850 7.346 14.681 1.00 0.00 H -HETATM 1705 O HOH A 569 20.874 0.225 12.495 1.00 0.00 O -HETATM 1706 H1 HOH A 569 20.711 0.750 11.712 1.00 0.00 H -HETATM 1707 H2 HOH A 569 21.048 -0.655 12.162 1.00 0.00 H -HETATM 1708 O HOH A 570 7.049 7.892 21.258 1.00 0.00 O -HETATM 1709 H1 HOH A 570 7.065 7.419 22.090 1.00 0.00 H -HETATM 1710 H2 HOH A 570 7.963 7.911 20.975 1.00 0.00 H -HETATM 1711 O HOH A 571 5.858 5.747 11.232 1.00 0.00 O -HETATM 1712 H1 HOH A 571 5.813 6.703 11.209 1.00 0.00 H -HETATM 1713 H2 HOH A 571 4.976 5.460 10.994 1.00 0.00 H -HETATM 1714 O HOH A 572 15.175 20.500 19.159 1.00 0.00 O -HETATM 1715 H1 HOH A 572 15.460 20.012 19.932 1.00 0.00 H -HETATM 1716 H2 HOH A 572 14.835 21.324 19.507 1.00 0.00 H -HETATM 1717 O HOH A 573 30.278 4.364 23.146 1.00 0.00 O -HETATM 1718 H1 HOH A 573 30.957 3.746 23.418 1.00 0.00 H -HETATM 1719 H2 HOH A 573 30.719 4.950 22.530 1.00 0.00 H -HETATM 1720 O HOH A 574 10.655 10.117 4.181 1.00 0.00 O -HETATM 1721 H1 HOH A 574 10.457 10.157 3.245 1.00 0.00 H -HETATM 1722 H2 HOH A 574 11.490 9.651 4.230 1.00 0.00 H -HETATM 1723 O HOH A 575 13.539 23.103 16.713 1.00 0.00 O -HETATM 1724 H1 HOH A 575 13.051 23.917 16.836 1.00 0.00 H -HETATM 1725 H2 HOH A 575 14.449 23.339 16.892 1.00 0.00 H -HETATM 1726 O HOH A 576 29.289 2.648 1.995 1.00 0.00 O -HETATM 1727 H1 HOH A 576 29.262 2.361 2.908 1.00 0.00 H -HETATM 1728 H2 HOH A 576 30.013 3.272 1.960 1.00 0.00 H -HETATM 1729 O HOH A 577 22.463 26.639 11.953 1.00 0.00 O -HETATM 1730 H1 HOH A 577 23.208 26.043 11.880 1.00 0.00 H -HETATM 1731 H2 HOH A 577 22.056 26.415 12.790 1.00 0.00 H -HETATM 1732 O HOH A 578 7.912 17.877 8.491 1.00 0.00 O -HETATM 1733 H1 HOH A 578 8.254 17.054 8.143 1.00 0.00 H -HETATM 1734 H2 HOH A 578 7.103 17.631 8.939 1.00 0.00 H -HETATM 1735 O HOH A 579 25.266 15.614 15.522 1.00 0.00 O -HETATM 1736 H1 HOH A 579 25.678 16.216 16.142 1.00 0.00 H -HETATM 1737 H2 HOH A 579 24.895 16.182 14.846 1.00 0.00 H -HETATM 1738 O HOH A 580 17.962 10.470 16.272 1.00 0.00 O -HETATM 1739 H1 HOH A 580 18.737 10.080 15.868 1.00 0.00 H -HETATM 1740 H2 HOH A 580 17.810 11.274 15.774 1.00 0.00 H -HETATM 1741 O HOH A 581 2.716 27.857 18.171 1.00 0.00 O -HETATM 1742 H1 HOH A 581 2.024 27.200 18.253 1.00 0.00 H -HETATM 1743 H2 HOH A 581 2.257 28.696 18.212 1.00 0.00 H -HETATM 1744 O HOH A 582 3.425 2.461 26.197 1.00 0.00 O -HETATM 1745 H1 HOH A 582 3.502 3.304 26.645 1.00 0.00 H -HETATM 1746 H2 HOH A 582 2.534 2.169 26.387 1.00 0.00 H -HETATM 1747 O HOH A 583 6.818 9.060 6.435 1.00 0.00 O -HETATM 1748 H1 HOH A 583 6.884 8.870 7.371 1.00 0.00 H -HETATM 1749 H2 HOH A 583 7.036 8.232 6.007 1.00 0.00 H -HETATM 1750 O HOH A 584 26.794 8.593 3.032 1.00 0.00 O -HETATM 1751 H1 HOH A 584 26.054 8.509 2.430 1.00 0.00 H -HETATM 1752 H2 HOH A 584 26.582 9.359 3.565 1.00 0.00 H -HETATM 1753 O HOH A 585 9.303 24.019 11.195 1.00 0.00 O -HETATM 1754 H1 HOH A 585 9.540 24.909 10.936 1.00 0.00 H -HETATM 1755 H2 HOH A 585 8.429 23.886 10.828 1.00 0.00 H -HETATM 1756 O HOH A 586 2.867 9.547 7.019 1.00 0.00 O -HETATM 1757 H1 HOH A 586 3.429 10.280 6.768 1.00 0.00 H -HETATM 1758 H2 HOH A 586 2.666 9.105 6.194 1.00 0.00 H -HETATM 1759 O HOH A 587 1.246 23.522 28.291 1.00 0.00 O -HETATM 1760 H1 HOH A 587 0.943 24.350 28.665 1.00 0.00 H -HETATM 1761 H2 HOH A 587 1.757 23.778 27.524 1.00 0.00 H -HETATM 1762 O HOH A 588 14.171 20.419 22.597 1.00 0.00 O -HETATM 1763 H1 HOH A 588 13.648 21.197 22.792 1.00 0.00 H -HETATM 1764 H2 HOH A 588 13.695 19.979 21.893 1.00 0.00 H -HETATM 1765 O HOH A 589 6.865 10.516 26.130 1.00 0.00 O -HETATM 1766 H1 HOH A 589 6.945 10.092 26.984 1.00 0.00 H -HETATM 1767 H2 HOH A 589 7.463 10.028 25.563 1.00 0.00 H -HETATM 1768 O HOH A 590 17.101 10.353 19.078 1.00 0.00 O -HETATM 1769 H1 HOH A 590 17.898 10.404 19.607 1.00 0.00 H -HETATM 1770 H2 HOH A 590 17.408 10.427 18.174 1.00 0.00 H -HETATM 1771 O HOH A 591 27.730 23.953 6.100 1.00 0.00 O -HETATM 1772 H1 HOH A 591 28.198 23.139 6.290 1.00 0.00 H -HETATM 1773 H2 HOH A 591 27.750 24.024 5.146 1.00 0.00 H -HETATM 1774 O HOH A 592 14.770 12.814 16.605 1.00 0.00 O -HETATM 1775 H1 HOH A 592 14.200 13.581 16.547 1.00 0.00 H -HETATM 1776 H2 HOH A 592 14.964 12.730 17.539 1.00 0.00 H -HETATM 1777 O HOH A 593 9.606 15.714 28.913 1.00 0.00 O -HETATM 1778 H1 HOH A 593 8.804 15.783 28.395 1.00 0.00 H -HETATM 1779 H2 HOH A 593 9.551 16.437 29.538 1.00 0.00 H -HETATM 1780 O HOH A 594 3.312 26.801 23.280 1.00 0.00 O -HETATM 1781 H1 HOH A 594 2.635 26.126 23.331 1.00 0.00 H -HETATM 1782 H2 HOH A 594 4.131 26.313 23.194 1.00 0.00 H -HETATM 1783 O HOH A 595 14.617 29.786 4.660 1.00 0.00 O -HETATM 1784 H1 HOH A 595 15.304 30.117 4.082 1.00 0.00 H -HETATM 1785 H2 HOH A 595 13.970 30.490 4.692 1.00 0.00 H -HETATM 1786 O HOH A 596 2.081 1.249 16.346 1.00 0.00 O -HETATM 1787 H1 HOH A 596 2.032 1.851 17.089 1.00 0.00 H -HETATM 1788 H2 HOH A 596 2.886 0.752 16.493 1.00 0.00 H -HETATM 1789 O HOH A 597 1.061 7.338 30.713 1.00 0.00 O -HETATM 1790 H1 HOH A 597 0.830 6.418 30.590 1.00 0.00 H -HETATM 1791 H2 HOH A 597 0.308 7.716 31.168 1.00 0.00 H -HETATM 1792 O HOH A 598 15.603 27.586 19.636 1.00 0.00 O -HETATM 1793 H1 HOH A 598 16.238 27.347 18.961 1.00 0.00 H -HETATM 1794 H2 HOH A 598 14.906 26.935 19.552 1.00 0.00 H -HETATM 1795 O HOH A 599 13.457 25.697 19.294 1.00 0.00 O -HETATM 1796 H1 HOH A 599 12.989 25.701 18.459 1.00 0.00 H -HETATM 1797 H2 HOH A 599 12.970 26.310 19.845 1.00 0.00 H -HETATM 1798 O HOH A 600 0.328 15.612 17.501 1.00 0.00 O -HETATM 1799 H1 HOH A 600 0.636 14.888 16.956 1.00 0.00 H -HETATM 1800 H2 HOH A 600 1.077 16.204 17.561 1.00 0.00 H -HETATM 1801 O HOH A 601 1.668 30.763 4.663 1.00 0.00 O -HETATM 1802 H1 HOH A 601 2.003 30.818 3.769 1.00 0.00 H -HETATM 1803 H2 HOH A 601 2.285 30.188 5.116 1.00 0.00 H -HETATM 1804 O HOH A 602 6.517 29.829 6.362 1.00 0.00 O -HETATM 1805 H1 HOH A 602 7.087 29.124 6.671 1.00 0.00 H -HETATM 1806 H2 HOH A 602 6.616 30.521 7.016 1.00 0.00 H -HETATM 1807 O HOH A 603 12.394 9.800 25.780 1.00 0.00 O -HETATM 1808 H1 HOH A 603 11.748 9.630 25.095 1.00 0.00 H -HETATM 1809 H2 HOH A 603 13.212 9.444 25.434 1.00 0.00 H -HETATM 1810 O HOH A 604 9.284 26.139 6.207 1.00 0.00 O -HETATM 1811 H1 HOH A 604 8.978 25.487 5.576 1.00 0.00 H -HETATM 1812 H2 HOH A 604 9.723 26.801 5.673 1.00 0.00 H -HETATM 1813 O HOH A 605 28.099 4.207 5.676 1.00 0.00 O -HETATM 1814 H1 HOH A 605 27.803 4.759 4.951 1.00 0.00 H -HETATM 1815 H2 HOH A 605 28.516 3.458 5.252 1.00 0.00 H -HETATM 1816 O HOH A 606 1.048 13.697 30.148 1.00 0.00 O -HETATM 1817 H1 HOH A 606 0.479 12.936 30.263 1.00 0.00 H -HETATM 1818 H2 HOH A 606 0.550 14.427 30.516 1.00 0.00 H -HETATM 1819 O HOH A 607 17.835 9.967 6.913 1.00 0.00 O -HETATM 1820 H1 HOH A 607 18.278 10.764 7.204 1.00 0.00 H -HETATM 1821 H2 HOH A 607 18.502 9.283 6.979 1.00 0.00 H -HETATM 1822 O HOH A 608 7.145 16.356 27.703 1.00 0.00 O -HETATM 1823 H1 HOH A 608 6.738 17.221 27.750 1.00 0.00 H -HETATM 1824 H2 HOH A 608 6.449 15.781 27.385 1.00 0.00 H -HETATM 1825 O HOH A 609 24.655 30.757 15.630 1.00 0.00 O -HETATM 1826 H1 HOH A 609 24.602 30.377 16.507 1.00 0.00 H -HETATM 1827 H2 HOH A 609 23.743 30.892 15.371 1.00 0.00 H -HETATM 1828 O HOH A 610 18.275 0.588 13.235 1.00 0.00 O -HETATM 1829 H1 HOH A 610 19.226 0.508 13.163 1.00 0.00 H -HETATM 1830 H2 HOH A 610 18.060 1.369 12.725 1.00 0.00 H -HETATM 1831 O HOH A 611 20.490 17.111 29.948 1.00 0.00 O -HETATM 1832 H1 HOH A 611 20.928 17.791 30.460 1.00 0.00 H -HETATM 1833 H2 HOH A 611 21.158 16.438 29.822 1.00 0.00 H -HETATM 1834 O HOH A 612 30.371 21.469 27.774 1.00 0.00 O -HETATM 1835 H1 HOH A 612 31.164 21.963 27.982 1.00 0.00 H -HETATM 1836 H2 HOH A 612 30.073 21.833 26.940 1.00 0.00 H -HETATM 1837 O HOH A 613 1.025 4.477 -0.229 1.00 0.00 O -HETATM 1838 H1 HOH A 613 1.944 4.670 -0.415 1.00 0.00 H -HETATM 1839 H2 HOH A 613 0.972 4.464 0.726 1.00 0.00 H -HETATM 1840 O HOH A 614 0.022 27.018 21.072 1.00 0.00 O -HETATM 1841 H1 HOH A 614 0.365 26.676 20.247 1.00 0.00 H -HETATM 1842 H2 HOH A 614 -0.300 26.246 21.537 1.00 0.00 H -HETATM 1843 O HOH A 615 9.275 1.525 6.718 1.00 0.00 O -HETATM 1844 H1 HOH A 615 10.117 1.074 6.785 1.00 0.00 H -HETATM 1845 H2 HOH A 615 8.987 1.633 7.625 1.00 0.00 H -HETATM 1846 O HOH A 616 10.596 13.127 14.955 1.00 0.00 O -HETATM 1847 H1 HOH A 616 10.851 13.604 14.164 1.00 0.00 H -HETATM 1848 H2 HOH A 616 9.647 13.032 14.882 1.00 0.00 H -HETATM 1849 O HOH A 617 8.667 5.219 15.133 1.00 0.00 O -HETATM 1850 H1 HOH A 617 8.106 5.736 15.712 1.00 0.00 H -HETATM 1851 H2 HOH A 617 8.062 4.823 14.506 1.00 0.00 H -HETATM 1852 O HOH A 618 30.195 7.119 2.562 1.00 0.00 O -HETATM 1853 H1 HOH A 618 29.625 7.434 1.860 1.00 0.00 H -HETATM 1854 H2 HOH A 618 30.574 7.914 2.937 1.00 0.00 H -HETATM 1855 O HOH A 619 26.072 29.568 24.596 1.00 0.00 O -HETATM 1856 H1 HOH A 619 26.130 28.771 25.123 1.00 0.00 H -HETATM 1857 H2 HOH A 619 25.818 29.262 23.726 1.00 0.00 H -HETATM 1858 O HOH A 620 16.167 12.829 18.879 1.00 0.00 O -HETATM 1859 H1 HOH A 620 16.296 11.920 19.150 1.00 0.00 H -HETATM 1860 H2 HOH A 620 15.877 13.277 19.674 1.00 0.00 H -HETATM 1861 O HOH A 621 3.721 8.131 0.169 1.00 0.00 O -HETATM 1862 H1 HOH A 621 2.812 7.829 0.183 1.00 0.00 H -HETATM 1863 H2 HOH A 621 4.003 8.084 1.082 1.00 0.00 H -HETATM 1864 O HOH A 622 26.767 7.082 25.353 1.00 0.00 O -HETATM 1865 H1 HOH A 622 27.625 6.663 25.296 1.00 0.00 H -HETATM 1866 H2 HOH A 622 26.151 6.406 25.070 1.00 0.00 H -HETATM 1867 O HOH A 623 19.795 23.170 12.046 1.00 0.00 O -HETATM 1868 H1 HOH A 623 19.865 22.878 11.137 1.00 0.00 H -HETATM 1869 H2 HOH A 623 19.103 23.831 12.034 1.00 0.00 H -HETATM 1870 O HOH A 624 9.902 1.554 30.205 1.00 0.00 O -HETATM 1871 H1 HOH A 624 10.217 1.858 31.056 1.00 0.00 H -HETATM 1872 H2 HOH A 624 10.356 0.722 30.065 1.00 0.00 H -HETATM 1873 O HOH A 625 22.753 13.840 5.856 1.00 0.00 O -HETATM 1874 H1 HOH A 625 23.483 14.358 6.194 1.00 0.00 H -HETATM 1875 H2 HOH A 625 22.261 14.449 5.304 1.00 0.00 H -HETATM 1876 O HOH A 626 7.985 18.211 1.835 1.00 0.00 O -HETATM 1877 H1 HOH A 626 7.936 17.632 2.595 1.00 0.00 H -HETATM 1878 H2 HOH A 626 7.330 17.867 1.228 1.00 0.00 H -HETATM 1879 O HOH A 627 24.582 28.346 4.961 1.00 0.00 O -HETATM 1880 H1 HOH A 627 24.959 27.481 4.802 1.00 0.00 H -HETATM 1881 H2 HOH A 627 24.345 28.668 4.091 1.00 0.00 H -HETATM 1882 O HOH A 628 25.032 21.898 11.384 1.00 0.00 O -HETATM 1883 H1 HOH A 628 24.303 21.581 11.918 1.00 0.00 H -HETATM 1884 H2 HOH A 628 24.614 22.332 10.641 1.00 0.00 H -HETATM 1885 O HOH A 629 18.588 6.068 17.753 1.00 0.00 O -HETATM 1886 H1 HOH A 629 18.881 5.425 17.107 1.00 0.00 H -HETATM 1887 H2 HOH A 629 18.302 6.818 17.232 1.00 0.00 H -HETATM 1888 O HOH A 630 19.565 28.608 9.265 1.00 0.00 O -HETATM 1889 H1 HOH A 630 19.006 29.148 8.705 1.00 0.00 H -HETATM 1890 H2 HOH A 630 19.857 27.896 8.696 1.00 0.00 H -HETATM 1891 O HOH A 631 29.219 10.711 27.439 1.00 0.00 O -HETATM 1892 H1 HOH A 631 28.509 10.127 27.706 1.00 0.00 H -HETATM 1893 H2 HOH A 631 28.784 11.408 26.948 1.00 0.00 H -HETATM 1894 O HOH A 632 26.700 1.440 25.260 1.00 0.00 O -HETATM 1895 H1 HOH A 632 26.056 1.849 25.840 1.00 0.00 H -HETATM 1896 H2 HOH A 632 26.302 0.606 25.011 1.00 0.00 H -HETATM 1897 O HOH A 633 26.362 13.635 7.179 1.00 0.00 O -HETATM 1898 H1 HOH A 633 25.860 14.434 7.014 1.00 0.00 H -HETATM 1899 H2 HOH A 633 27.276 13.916 7.154 1.00 0.00 H -HETATM 1900 O HOH A 634 27.904 15.935 2.523 1.00 0.00 O -HETATM 1901 H1 HOH A 634 27.693 15.153 2.013 1.00 0.00 H -HETATM 1902 H2 HOH A 634 28.802 15.791 2.823 1.00 0.00 H -HETATM 1903 O HOH A 635 27.584 17.281 16.770 1.00 0.00 O -HETATM 1904 H1 HOH A 635 28.342 17.834 16.959 1.00 0.00 H -HETATM 1905 H2 HOH A 635 27.042 17.340 17.556 1.00 0.00 H -HETATM 1906 O HOH A 636 13.973 1.703 29.419 1.00 0.00 O -HETATM 1907 H1 HOH A 636 13.880 1.817 28.473 1.00 0.00 H -HETATM 1908 H2 HOH A 636 13.884 2.587 29.777 1.00 0.00 H -HETATM 1909 O HOH A 637 26.147 7.176 6.790 1.00 0.00 O -HETATM 1910 H1 HOH A 637 25.359 7.720 6.766 1.00 0.00 H -HETATM 1911 H2 HOH A 637 25.890 6.362 6.358 1.00 0.00 H -HETATM 1912 O HOH A 638 24.374 20.809 30.362 1.00 0.00 O -HETATM 1913 H1 HOH A 638 23.482 21.117 30.202 1.00 0.00 H -HETATM 1914 H2 HOH A 638 24.829 21.569 30.725 1.00 0.00 H -HETATM 1915 O HOH A 639 20.421 9.946 0.589 1.00 0.00 O -HETATM 1916 H1 HOH A 639 21.009 9.249 0.299 1.00 0.00 H -HETATM 1917 H2 HOH A 639 19.676 9.896 -0.010 1.00 0.00 H -HETATM 1918 O HOH A 640 4.702 -0.069 25.765 1.00 0.00 O -HETATM 1919 H1 HOH A 640 4.424 0.847 25.787 1.00 0.00 H -HETATM 1920 H2 HOH A 640 4.026 -0.536 26.255 1.00 0.00 H -HETATM 1921 O HOH A 641 14.443 11.285 22.118 1.00 0.00 O -HETATM 1922 H1 HOH A 641 13.694 11.278 21.522 1.00 0.00 H -HETATM 1923 H2 HOH A 641 14.408 12.144 22.538 1.00 0.00 H -HETATM 1924 O HOH A 642 6.754 15.516 20.877 1.00 0.00 O -HETATM 1925 H1 HOH A 642 6.679 15.565 21.830 1.00 0.00 H -HETATM 1926 H2 HOH A 642 7.681 15.677 20.700 1.00 0.00 H -HETATM 1927 O HOH A 643 21.205 27.396 23.057 1.00 0.00 O -HETATM 1928 H1 HOH A 643 21.410 28.223 22.621 1.00 0.00 H -HETATM 1929 H2 HOH A 643 22.052 27.065 23.355 1.00 0.00 H -HETATM 1930 O HOH A 644 27.418 0.528 28.211 1.00 0.00 O -HETATM 1931 H1 HOH A 644 28.027 0.589 27.475 1.00 0.00 H -HETATM 1932 H2 HOH A 644 27.967 0.643 28.987 1.00 0.00 H -HETATM 1933 O HOH A 645 13.574 6.416 26.661 1.00 0.00 O -HETATM 1934 H1 HOH A 645 13.774 7.021 25.947 1.00 0.00 H -HETATM 1935 H2 HOH A 645 14.254 6.581 27.314 1.00 0.00 H -HETATM 1936 O HOH A 646 5.690 15.192 9.462 1.00 0.00 O -HETATM 1937 H1 HOH A 646 6.349 15.113 10.152 1.00 0.00 H -HETATM 1938 H2 HOH A 646 5.525 16.133 9.394 1.00 0.00 H -HETATM 1939 O HOH A 647 18.737 19.644 11.787 1.00 0.00 O -HETATM 1940 H1 HOH A 647 17.816 19.595 11.530 1.00 0.00 H -HETATM 1941 H2 HOH A 647 18.718 19.702 12.742 1.00 0.00 H -HETATM 1942 O HOH A 648 14.540 16.431 19.450 1.00 0.00 O -HETATM 1943 H1 HOH A 648 14.667 15.566 19.838 1.00 0.00 H -HETATM 1944 H2 HOH A 648 15.268 16.529 18.837 1.00 0.00 H -HETATM 1945 O HOH A 649 23.688 23.302 9.373 1.00 0.00 O -HETATM 1946 H1 HOH A 649 24.228 23.209 8.589 1.00 0.00 H -HETATM 1947 H2 HOH A 649 22.801 23.093 9.079 1.00 0.00 H -HETATM 1948 O HOH A 650 12.554 0.656 4.592 1.00 0.00 O -HETATM 1949 H1 HOH A 650 12.118 0.440 5.416 1.00 0.00 H -HETATM 1950 H2 HOH A 650 11.968 0.316 3.915 1.00 0.00 H -HETATM 1951 O HOH A 651 1.188 2.374 23.847 1.00 0.00 O -HETATM 1952 H1 HOH A 651 1.073 1.456 23.602 1.00 0.00 H -HETATM 1953 H2 HOH A 651 0.880 2.422 24.752 1.00 0.00 H -HETATM 1954 O HOH A 652 14.526 12.543 4.916 1.00 0.00 O -HETATM 1955 H1 HOH A 652 15.170 11.879 5.162 1.00 0.00 H -HETATM 1956 H2 HOH A 652 13.711 12.249 5.324 1.00 0.00 H -HETATM 1957 O HOH A 653 9.063 17.006 25.830 1.00 0.00 O -HETATM 1958 H1 HOH A 653 9.742 17.275 26.448 1.00 0.00 H -HETATM 1959 H2 HOH A 653 8.293 16.842 26.376 1.00 0.00 H -HETATM 1960 O HOH A 654 26.847 21.276 2.811 1.00 0.00 O -HETATM 1961 H1 HOH A 654 26.220 20.619 2.509 1.00 0.00 H -HETATM 1962 H2 HOH A 654 27.251 20.883 3.585 1.00 0.00 H -HETATM 1963 O HOH A 655 20.046 8.570 7.052 1.00 0.00 O -HETATM 1964 H1 HOH A 655 20.663 9.070 7.586 1.00 0.00 H -HETATM 1965 H2 HOH A 655 20.426 7.693 7.003 1.00 0.00 H -HETATM 1966 O HOH A 656 19.847 26.827 20.690 1.00 0.00 O -HETATM 1967 H1 HOH A 656 20.290 26.903 21.535 1.00 0.00 H -HETATM 1968 H2 HOH A 656 19.061 26.314 20.875 1.00 0.00 H -HETATM 1969 O HOH A 657 23.916 11.117 10.796 1.00 0.00 O -HETATM 1970 H1 HOH A 657 24.637 10.547 11.066 1.00 0.00 H -HETATM 1971 H2 HOH A 657 24.345 11.868 10.387 1.00 0.00 H -HETATM 1972 O HOH A 658 17.166 17.888 2.381 1.00 0.00 O -HETATM 1973 H1 HOH A 658 17.424 17.366 1.621 1.00 0.00 H -HETATM 1974 H2 HOH A 658 16.362 17.474 2.695 1.00 0.00 H -HETATM 1975 O HOH A 659 19.415 12.030 11.685 1.00 0.00 O -HETATM 1976 H1 HOH A 659 18.899 12.026 10.879 1.00 0.00 H -HETATM 1977 H2 HOH A 659 20.150 12.613 11.496 1.00 0.00 H -HETATM 1978 O HOH A 660 18.904 21.399 9.718 1.00 0.00 O -HETATM 1979 H1 HOH A 660 18.945 20.811 10.472 1.00 0.00 H -HETATM 1980 H2 HOH A 660 18.158 21.082 9.207 1.00 0.00 H -HETATM 1981 O HOH A 661 20.958 13.981 1.107 1.00 0.00 O -HETATM 1982 H1 HOH A 661 21.289 14.414 0.320 1.00 0.00 H -HETATM 1983 H2 HOH A 661 21.545 13.237 1.237 1.00 0.00 H -HETATM 1984 O HOH A 662 3.849 28.924 21.368 1.00 0.00 O -HETATM 1985 H1 HOH A 662 3.804 28.056 21.770 1.00 0.00 H -HETATM 1986 H2 HOH A 662 2.938 29.147 21.177 1.00 0.00 H -HETATM 1987 O HOH A 663 23.183 7.390 19.121 1.00 0.00 O -HETATM 1988 H1 HOH A 663 23.563 7.820 18.354 1.00 0.00 H -HETATM 1989 H2 HOH A 663 22.612 6.714 18.758 1.00 0.00 H -HETATM 1990 O HOH A 664 29.375 4.035 17.748 1.00 0.00 O -HETATM 1991 H1 HOH A 664 29.506 4.431 16.886 1.00 0.00 H -HETATM 1992 H2 HOH A 664 30.093 4.376 18.281 1.00 0.00 H -HETATM 1993 O HOH A 665 15.604 30.477 30.290 1.00 0.00 O -HETATM 1994 H1 HOH A 665 16.559 30.496 30.221 1.00 0.00 H -HETATM 1995 H2 HOH A 665 15.323 31.331 29.962 1.00 0.00 H -HETATM 1996 O HOH A 666 28.325 8.820 22.523 1.00 0.00 O -HETATM 1997 H1 HOH A 666 28.777 8.828 21.679 1.00 0.00 H -HETATM 1998 H2 HOH A 666 28.939 8.394 23.121 1.00 0.00 H -HETATM 1999 O HOH A 667 24.806 11.842 23.206 1.00 0.00 O -HETATM 2000 H1 HOH A 667 24.268 12.429 22.675 1.00 0.00 H -HETATM 2001 H2 HOH A 667 24.472 10.967 23.010 1.00 0.00 H -HETATM 2002 O HOH A 668 21.691 0.956 0.890 1.00 0.00 O -HETATM 2003 H1 HOH A 668 22.489 0.911 1.418 1.00 0.00 H -HETATM 2004 H2 HOH A 668 21.153 0.230 1.204 1.00 0.00 H -HETATM 2005 O HOH A 669 28.264 20.706 0.578 1.00 0.00 O -HETATM 2006 H1 HOH A 669 27.661 20.900 1.296 1.00 0.00 H -HETATM 2007 H2 HOH A 669 28.282 19.750 0.531 1.00 0.00 H -HETATM 2008 O HOH A 670 7.956 13.059 14.731 1.00 0.00 O -HETATM 2009 H1 HOH A 670 7.488 13.648 14.138 1.00 0.00 H -HETATM 2010 H2 HOH A 670 7.496 13.143 15.566 1.00 0.00 H -HETATM 2011 O HOH A 671 13.760 18.473 9.772 1.00 0.00 O -HETATM 2012 H1 HOH A 671 13.194 19.177 9.456 1.00 0.00 H -HETATM 2013 H2 HOH A 671 13.173 17.891 10.255 1.00 0.00 H -HETATM 2014 O HOH A 672 25.090 19.397 1.925 1.00 0.00 O -HETATM 2015 H1 HOH A 672 24.759 19.768 1.107 1.00 0.00 H -HETATM 2016 H2 HOH A 672 24.329 19.380 2.506 1.00 0.00 H -HETATM 2017 O HOH A 673 17.321 19.633 17.693 1.00 0.00 O -HETATM 2018 H1 HOH A 673 17.132 20.146 16.907 1.00 0.00 H -HETATM 2019 H2 HOH A 673 16.656 19.908 18.325 1.00 0.00 H -HETATM 2020 O HOH A 674 16.572 25.766 23.934 1.00 0.00 O -HETATM 2021 H1 HOH A 674 17.527 25.832 23.937 1.00 0.00 H -HETATM 2022 H2 HOH A 674 16.295 26.253 24.710 1.00 0.00 H -HETATM 2023 O HOH A 675 17.560 2.387 11.336 1.00 0.00 O -HETATM 2024 H1 HOH A 675 17.971 2.391 10.472 1.00 0.00 H -HETATM 2025 H2 HOH A 675 16.748 2.881 11.218 1.00 0.00 H -HETATM 2026 O HOH A 676 1.047 25.277 7.198 1.00 0.00 O -HETATM 2027 H1 HOH A 676 1.125 25.921 6.494 1.00 0.00 H -HETATM 2028 H2 HOH A 676 0.130 25.325 7.468 1.00 0.00 H -HETATM 2029 O HOH A 677 16.601 21.127 15.412 1.00 0.00 O -HETATM 2030 H1 HOH A 677 16.463 22.018 15.732 1.00 0.00 H -HETATM 2031 H2 HOH A 677 15.966 21.025 14.703 1.00 0.00 H -HETATM 2032 O HOH A 678 9.304 1.430 9.603 1.00 0.00 O -HETATM 2033 H1 HOH A 678 8.805 1.584 10.405 1.00 0.00 H -HETATM 2034 H2 HOH A 678 9.285 0.480 9.486 1.00 0.00 H -HETATM 2035 O HOH A 679 3.117 17.857 14.564 1.00 0.00 O -HETATM 2036 H1 HOH A 679 2.762 17.406 13.798 1.00 0.00 H -HETATM 2037 H2 HOH A 679 3.018 18.787 14.362 1.00 0.00 H -HETATM 2038 O HOH A 680 29.572 5.668 27.637 1.00 0.00 O -HETATM 2039 H1 HOH A 680 29.962 4.822 27.861 1.00 0.00 H -HETATM 2040 H2 HOH A 680 29.330 5.583 26.715 1.00 0.00 H -HETATM 2041 O HOH A 681 0.778 10.661 8.490 1.00 0.00 O -HETATM 2042 H1 HOH A 681 0.013 10.088 8.529 1.00 0.00 H -HETATM 2043 H2 HOH A 681 1.457 10.129 8.076 1.00 0.00 H -HETATM 2044 O HOH A 682 20.798 14.847 3.936 1.00 0.00 O -HETATM 2045 H1 HOH A 682 20.628 14.545 3.044 1.00 0.00 H -HETATM 2046 H2 HOH A 682 20.031 14.565 4.435 1.00 0.00 H -HETATM 2047 O HOH A 683 25.511 4.623 3.147 1.00 0.00 O -HETATM 2048 H1 HOH A 683 26.251 5.198 3.342 1.00 0.00 H -HETATM 2049 H2 HOH A 683 25.104 4.459 3.998 1.00 0.00 H -HETATM 2050 O HOH A 684 18.237 25.358 15.607 1.00 0.00 O -HETATM 2051 H1 HOH A 684 19.058 24.867 15.621 1.00 0.00 H -HETATM 2052 H2 HOH A 684 18.389 26.062 14.977 1.00 0.00 H -HETATM 2053 O HOH A 685 5.295 22.763 22.202 1.00 0.00 O -HETATM 2054 H1 HOH A 685 5.941 22.481 21.555 1.00 0.00 H -HETATM 2055 H2 HOH A 685 5.219 22.023 22.804 1.00 0.00 H -HETATM 2056 O HOH A 686 3.677 4.522 30.092 1.00 0.00 O -HETATM 2057 H1 HOH A 686 4.509 4.956 30.278 1.00 0.00 H -HETATM 2058 H2 HOH A 686 3.564 4.616 29.146 1.00 0.00 H -HETATM 2059 O HOH A 687 11.910 8.038 0.300 1.00 0.00 O -HETATM 2060 H1 HOH A 687 12.302 8.243 -0.549 1.00 0.00 H -HETATM 2061 H2 HOH A 687 12.656 7.841 0.868 1.00 0.00 H -HETATM 2062 O HOH A 688 22.790 22.547 3.785 1.00 0.00 O -HETATM 2063 H1 HOH A 688 22.785 21.877 4.468 1.00 0.00 H -HETATM 2064 H2 HOH A 688 22.976 23.362 4.250 1.00 0.00 H -HETATM 2065 O HOH A 689 4.835 4.658 19.591 1.00 0.00 O -HETATM 2066 H1 HOH A 689 4.721 3.762 19.908 1.00 0.00 H -HETATM 2067 H2 HOH A 689 4.633 5.208 20.349 1.00 0.00 H -HETATM 2068 O HOH A 690 18.263 29.876 7.103 1.00 0.00 O -HETATM 2069 H1 HOH A 690 17.732 30.666 7.198 1.00 0.00 H -HETATM 2070 H2 HOH A 690 17.663 29.226 6.736 1.00 0.00 H -HETATM 2071 O HOH A 691 11.986 11.823 5.775 1.00 0.00 O -HETATM 2072 H1 HOH A 691 11.528 11.134 5.293 1.00 0.00 H -HETATM 2073 H2 HOH A 691 11.979 11.524 6.685 1.00 0.00 H -HETATM 2074 O HOH A 692 18.289 20.270 2.051 1.00 0.00 O -HETATM 2075 H1 HOH A 692 17.765 19.471 2.113 1.00 0.00 H -HETATM 2076 H2 HOH A 692 17.644 20.973 1.965 1.00 0.00 H -HETATM 2077 O HOH A 693 22.866 11.322 29.204 1.00 0.00 O -HETATM 2078 H1 HOH A 693 23.437 11.230 28.442 1.00 0.00 H -HETATM 2079 H2 HOH A 693 21.980 11.291 28.845 1.00 0.00 H -HETATM 2080 O HOH A 694 17.739 6.997 13.545 1.00 0.00 O -HETATM 2081 H1 HOH A 694 17.504 6.069 13.545 1.00 0.00 H -HETATM 2082 H2 HOH A 694 17.624 7.274 14.454 1.00 0.00 H -HETATM 2083 O HOH A 695 24.099 24.184 30.552 1.00 0.00 O -HETATM 2084 H1 HOH A 695 23.166 24.043 30.388 1.00 0.00 H -HETATM 2085 H2 HOH A 695 24.290 23.649 31.322 1.00 0.00 H -HETATM 2086 O HOH A 696 4.910 25.798 5.624 1.00 0.00 O -HETATM 2087 H1 HOH A 696 4.363 26.245 6.270 1.00 0.00 H -HETATM 2088 H2 HOH A 696 5.219 26.496 5.047 1.00 0.00 H -HETATM 2089 O HOH A 697 7.273 13.253 25.317 1.00 0.00 O -HETATM 2090 H1 HOH A 697 7.065 12.420 25.740 1.00 0.00 H -HETATM 2091 H2 HOH A 697 8.158 13.135 24.975 1.00 0.00 H -HETATM 2092 O HOH A 698 25.947 6.222 9.621 1.00 0.00 O -HETATM 2093 H1 HOH A 698 25.998 5.409 9.120 1.00 0.00 H -HETATM 2094 H2 HOH A 698 26.266 6.895 9.020 1.00 0.00 H -HETATM 2095 O HOH A 699 13.459 8.218 7.267 1.00 0.00 O -HETATM 2096 H1 HOH A 699 14.353 8.493 7.470 1.00 0.00 H -HETATM 2097 H2 HOH A 699 12.996 8.270 8.103 1.00 0.00 H -HETATM 2098 O HOH A 700 29.814 25.380 26.557 1.00 0.00 O -HETATM 2099 H1 HOH A 700 29.278 25.869 25.933 1.00 0.00 H -HETATM 2100 H2 HOH A 700 29.772 24.474 26.250 1.00 0.00 H -HETATM 2101 O HOH A 701 20.711 10.393 25.279 1.00 0.00 O -HETATM 2102 H1 HOH A 701 20.427 10.628 26.162 1.00 0.00 H -HETATM 2103 H2 HOH A 701 21.656 10.258 25.359 1.00 0.00 H -HETATM 2104 O HOH A 702 22.903 21.004 27.040 1.00 0.00 O -HETATM 2105 H1 HOH A 702 22.442 20.869 27.868 1.00 0.00 H -HETATM 2106 H2 HOH A 702 22.604 20.288 26.479 1.00 0.00 H -HETATM 2107 O HOH A 703 21.244 24.869 19.552 1.00 0.00 O -HETATM 2108 H1 HOH A 703 20.640 25.610 19.600 1.00 0.00 H -HETATM 2109 H2 HOH A 703 20.706 24.107 19.766 1.00 0.00 H -HETATM 2110 O HOH A 704 7.931 12.802 7.589 1.00 0.00 O -HETATM 2111 H1 HOH A 704 8.234 12.401 6.774 1.00 0.00 H -HETATM 2112 H2 HOH A 704 8.127 12.152 8.263 1.00 0.00 H -HETATM 2113 O HOH A 705 9.692 22.273 6.092 1.00 0.00 O -HETATM 2114 H1 HOH A 705 8.862 22.484 5.665 1.00 0.00 H -HETATM 2115 H2 HOH A 705 9.450 21.690 6.812 1.00 0.00 H -HETATM 2116 O HOH A 706 25.975 27.508 1.625 1.00 0.00 O -HETATM 2117 H1 HOH A 706 26.684 28.011 2.025 1.00 0.00 H -HETATM 2118 H2 HOH A 706 26.317 27.250 0.769 1.00 0.00 H -HETATM 2119 O HOH A 707 5.703 14.595 30.247 1.00 0.00 O -HETATM 2120 H1 HOH A 707 5.765 15.287 29.589 1.00 0.00 H -HETATM 2121 H2 HOH A 707 6.579 14.550 30.631 1.00 0.00 H -HETATM 2122 O HOH A 708 9.853 19.813 15.389 1.00 0.00 O -HETATM 2123 H1 HOH A 708 9.513 19.892 16.281 1.00 0.00 H -HETATM 2124 H2 HOH A 708 10.640 20.358 15.384 1.00 0.00 H -HETATM 2125 O HOH A 709 2.395 19.356 4.187 1.00 0.00 O -HETATM 2126 H1 HOH A 709 2.707 18.815 4.913 1.00 0.00 H -HETATM 2127 H2 HOH A 709 3.099 19.316 3.539 1.00 0.00 H -HETATM 2128 O HOH A 710 20.148 23.552 14.908 1.00 0.00 O -HETATM 2129 H1 HOH A 710 20.343 22.781 15.440 1.00 0.00 H -HETATM 2130 H2 HOH A 710 20.102 23.220 14.012 1.00 0.00 H -HETATM 2131 O HOH A 711 19.169 8.193 24.754 1.00 0.00 O -HETATM 2132 H1 HOH A 711 19.695 8.980 24.895 1.00 0.00 H -HETATM 2133 H2 HOH A 711 19.629 7.507 25.238 1.00 0.00 H -HETATM 2134 O HOH A 712 31.044 20.306 0.884 1.00 0.00 O -HETATM 2135 H1 HOH A 712 31.331 21.055 1.405 1.00 0.00 H -HETATM 2136 H2 HOH A 712 30.096 20.416 0.806 1.00 0.00 H -HETATM 2137 O HOH A 713 5.552 13.922 7.252 1.00 0.00 O -HETATM 2138 H1 HOH A 713 5.410 14.302 8.119 1.00 0.00 H -HETATM 2139 H2 HOH A 713 6.463 13.628 7.266 1.00 0.00 H -HETATM 2140 O HOH A 714 4.289 21.313 11.636 1.00 0.00 O -HETATM 2141 H1 HOH A 714 3.618 20.668 11.410 1.00 0.00 H -HETATM 2142 H2 HOH A 714 3.853 22.158 11.534 1.00 0.00 H -HETATM 2143 O HOH A 715 29.565 28.864 24.921 1.00 0.00 O -HETATM 2144 H1 HOH A 715 28.930 28.148 24.892 1.00 0.00 H -HETATM 2145 H2 HOH A 715 30.417 28.430 24.893 1.00 0.00 H -HETATM 2146 O HOH A 716 25.177 11.101 27.298 1.00 0.00 O -HETATM 2147 H1 HOH A 716 25.899 10.476 27.353 1.00 0.00 H -HETATM 2148 H2 HOH A 716 25.452 11.834 27.849 1.00 0.00 H -HETATM 2149 O HOH A 717 26.895 5.566 12.137 1.00 0.00 O -HETATM 2150 H1 HOH A 717 26.567 5.927 11.314 1.00 0.00 H -HETATM 2151 H2 HOH A 717 27.768 5.236 11.924 1.00 0.00 H -HETATM 2152 O HOH A 718 26.700 6.745 18.293 1.00 0.00 O -HETATM 2153 H1 HOH A 718 26.373 7.539 18.716 1.00 0.00 H -HETATM 2154 H2 HOH A 718 27.627 6.923 18.133 1.00 0.00 H -HETATM 2155 O HOH A 719 11.248 10.332 14.580 1.00 0.00 O -HETATM 2156 H1 HOH A 719 11.057 11.246 14.790 1.00 0.00 H -HETATM 2157 H2 HOH A 719 10.904 10.211 13.696 1.00 0.00 H -HETATM 2158 O HOH A 720 23.743 26.019 19.628 1.00 0.00 O -HETATM 2159 H1 HOH A 720 23.627 26.705 18.970 1.00 0.00 H -HETATM 2160 H2 HOH A 720 22.934 25.509 19.588 1.00 0.00 H -HETATM 2161 O HOH A 721 23.822 11.905 4.452 1.00 0.00 O -HETATM 2162 H1 HOH A 721 22.982 11.454 4.366 1.00 0.00 H -HETATM 2163 H2 HOH A 721 23.629 12.672 4.991 1.00 0.00 H -HETATM 2164 O HOH A 722 3.788 11.908 6.013 1.00 0.00 O -HETATM 2165 H1 HOH A 722 3.019 12.377 5.689 1.00 0.00 H -HETATM 2166 H2 HOH A 722 4.361 12.594 6.354 1.00 0.00 H -HETATM 2167 O HOH A 723 18.381 13.872 0.496 1.00 0.00 O -HETATM 2168 H1 HOH A 723 19.328 13.760 0.584 1.00 0.00 H -HETATM 2169 H2 HOH A 723 18.041 13.737 1.380 1.00 0.00 H -HETATM 2170 O HOH A 724 20.249 3.166 21.132 1.00 0.00 O -HETATM 2171 H1 HOH A 724 20.911 3.576 20.575 1.00 0.00 H -HETATM 2172 H2 HOH A 724 19.925 2.428 20.616 1.00 0.00 H -HETATM 2173 O HOH A 725 5.183 10.240 4.398 1.00 0.00 O -HETATM 2174 H1 HOH A 725 4.589 10.753 4.946 1.00 0.00 H -HETATM 2175 H2 HOH A 725 5.838 9.900 5.008 1.00 0.00 H -HETATM 2176 O HOH A 726 21.617 29.886 21.964 1.00 0.00 O -HETATM 2177 H1 HOH A 726 22.413 30.378 22.167 1.00 0.00 H -HETATM 2178 H2 HOH A 726 21.505 29.993 21.019 1.00 0.00 H -HETATM 2179 O HOH A 727 8.792 25.616 24.723 1.00 0.00 O -HETATM 2180 H1 HOH A 727 8.765 25.079 25.515 1.00 0.00 H -HETATM 2181 H2 HOH A 727 7.941 26.054 24.701 1.00 0.00 H -HETATM 2182 O HOH A 728 8.730 9.489 16.741 1.00 0.00 O -HETATM 2183 H1 HOH A 728 8.854 10.307 17.223 1.00 0.00 H -HETATM 2184 H2 HOH A 728 8.473 9.766 15.862 1.00 0.00 H -HETATM 2185 O HOH A 729 7.792 15.151 11.224 1.00 0.00 O -HETATM 2186 H1 HOH A 729 8.164 16.028 11.127 1.00 0.00 H -HETATM 2187 H2 HOH A 729 8.526 14.560 11.059 1.00 0.00 H -HETATM 2188 O HOH A 730 23.443 8.071 13.510 1.00 0.00 O -HETATM 2189 H1 HOH A 730 23.581 7.852 12.589 1.00 0.00 H -HETATM 2190 H2 HOH A 730 23.232 9.005 13.506 1.00 0.00 H -HETATM 2191 O HOH A 731 21.511 27.894 1.453 1.00 0.00 O -HETATM 2192 H1 HOH A 731 21.429 27.512 0.580 1.00 0.00 H -HETATM 2193 H2 HOH A 731 21.577 27.141 2.040 1.00 0.00 H -HETATM 2194 O HOH A 732 30.339 17.396 9.293 1.00 0.00 O -HETATM 2195 H1 HOH A 732 30.923 16.637 9.323 1.00 0.00 H -HETATM 2196 H2 HOH A 732 30.192 17.621 10.212 1.00 0.00 H -HETATM 2197 O HOH A 733 0.212 13.558 2.751 1.00 0.00 O -HETATM 2198 H1 HOH A 733 0.191 12.779 2.195 1.00 0.00 H -HETATM 2199 H2 HOH A 733 0.124 14.291 2.141 1.00 0.00 H -HETATM 2200 O HOH A 734 27.963 2.764 10.335 1.00 0.00 O -HETATM 2201 H1 HOH A 734 27.657 2.218 11.059 1.00 0.00 H -HETATM 2202 H2 HOH A 734 28.601 3.355 10.734 1.00 0.00 H -HETATM 2203 O HOH A 735 6.037 5.792 30.313 1.00 0.00 O -HETATM 2204 H1 HOH A 735 6.673 5.986 29.625 1.00 0.00 H -HETATM 2205 H2 HOH A 735 6.142 6.504 30.945 1.00 0.00 H -HETATM 2206 O HOH A 736 16.858 1.126 15.490 1.00 0.00 O -HETATM 2207 H1 HOH A 736 17.450 0.996 14.749 1.00 0.00 H -HETATM 2208 H2 HOH A 736 15.990 1.202 15.093 1.00 0.00 H -HETATM 2209 O HOH A 737 24.665 17.014 10.368 1.00 0.00 O -HETATM 2210 H1 HOH A 737 24.047 17.565 10.848 1.00 0.00 H -HETATM 2211 H2 HOH A 737 24.784 17.461 9.530 1.00 0.00 H -HETATM 2212 O HOH A 738 21.275 17.802 16.195 1.00 0.00 O -HETATM 2213 H1 HOH A 738 20.605 18.417 16.492 1.00 0.00 H -HETATM 2214 H2 HOH A 738 22.073 18.327 16.136 1.00 0.00 H -HETATM 2215 O HOH A 739 2.940 0.807 12.377 1.00 0.00 O -HETATM 2216 H1 HOH A 739 2.757 1.115 11.490 1.00 0.00 H -HETATM 2217 H2 HOH A 739 2.306 0.105 12.523 1.00 0.00 H -HETATM 2218 O HOH A 740 0.899 11.250 1.298 1.00 0.00 O -HETATM 2219 H1 HOH A 740 1.815 11.286 1.021 1.00 0.00 H -HETATM 2220 H2 HOH A 740 0.411 11.074 0.494 1.00 0.00 H -HETATM 2221 O HOH A 741 13.648 4.397 -0.292 1.00 0.00 O -HETATM 2222 H1 HOH A 741 13.254 4.529 0.570 1.00 0.00 H -HETATM 2223 H2 HOH A 741 14.506 4.816 -0.230 1.00 0.00 H -HETATM 2224 O HOH A 742 3.419 10.942 31.008 1.00 0.00 O -HETATM 2225 H1 HOH A 742 4.098 11.296 30.434 1.00 0.00 H -HETATM 2226 H2 HOH A 742 3.398 10.007 30.807 1.00 0.00 H -HETATM 2227 O HOH A 743 8.026 28.144 3.419 1.00 0.00 O -HETATM 2228 H1 HOH A 743 8.579 28.529 2.738 1.00 0.00 H -HETATM 2229 H2 HOH A 743 8.618 28.005 4.158 1.00 0.00 H -HETATM 2230 O HOH A 744 0.939 25.839 18.795 1.00 0.00 O -HETATM 2231 H1 HOH A 744 0.213 25.455 18.303 1.00 0.00 H -HETATM 2232 H2 HOH A 744 1.593 25.142 18.843 1.00 0.00 H -HETATM 2233 O HOH A 745 18.019 14.538 20.772 1.00 0.00 O -HETATM 2234 H1 HOH A 745 17.978 14.327 19.839 1.00 0.00 H -HETATM 2235 H2 HOH A 745 18.170 13.696 21.202 1.00 0.00 H -HETATM 2236 O HOH A 746 29.265 28.468 6.918 1.00 0.00 O -HETATM 2237 H1 HOH A 746 28.310 28.505 6.961 1.00 0.00 H -HETATM 2238 H2 HOH A 746 29.475 27.543 7.044 1.00 0.00 H -HETATM 2239 O HOH A 747 5.644 26.993 13.615 1.00 0.00 O -HETATM 2240 H1 HOH A 747 5.523 27.833 14.057 1.00 0.00 H -HETATM 2241 H2 HOH A 747 6.283 27.174 12.926 1.00 0.00 H -HETATM 2242 O HOH A 748 10.858 9.315 23.739 1.00 0.00 O -HETATM 2243 H1 HOH A 748 11.134 8.521 23.280 1.00 0.00 H -HETATM 2244 H2 HOH A 748 10.498 9.876 23.052 1.00 0.00 H -HETATM 2245 O HOH A 749 22.292 23.425 26.012 1.00 0.00 O -HETATM 2246 H1 HOH A 749 22.510 22.571 26.387 1.00 0.00 H -HETATM 2247 H2 HOH A 749 21.347 23.509 26.139 1.00 0.00 H -HETATM 2248 O HOH A 750 30.075 24.382 0.508 1.00 0.00 O -HETATM 2249 H1 HOH A 750 29.456 23.861 -0.004 1.00 0.00 H -HETATM 2250 H2 HOH A 750 30.550 24.898 -0.143 1.00 0.00 H -HETATM 2251 O HOH A 751 22.487 1.274 7.656 1.00 0.00 O -HETATM 2252 H1 HOH A 751 23.428 1.439 7.712 1.00 0.00 H -HETATM 2253 H2 HOH A 751 22.420 0.357 7.389 1.00 0.00 H -HETATM 2254 O HOH A 752 18.504 6.844 3.952 1.00 0.00 O -HETATM 2255 H1 HOH A 752 19.451 6.984 3.926 1.00 0.00 H -HETATM 2256 H2 HOH A 752 18.398 5.995 4.381 1.00 0.00 H -HETATM 2257 O HOH A 753 19.670 11.124 3.023 1.00 0.00 O -HETATM 2258 H1 HOH A 753 19.025 11.831 3.003 1.00 0.00 H -HETATM 2259 H2 HOH A 753 19.870 10.956 2.102 1.00 0.00 H -HETATM 2260 O HOH A 754 29.278 13.121 16.403 1.00 0.00 O -HETATM 2261 H1 HOH A 754 29.339 12.941 17.342 1.00 0.00 H -HETATM 2262 H2 HOH A 754 29.056 12.277 16.011 1.00 0.00 H -HETATM 2263 O HOH A 755 7.393 21.540 20.910 1.00 0.00 O -HETATM 2264 H1 HOH A 755 7.583 20.646 20.627 1.00 0.00 H -HETATM 2265 H2 HOH A 755 7.821 22.094 20.257 1.00 0.00 H -HETATM 2266 O HOH A 756 5.912 8.119 18.751 1.00 0.00 O -HETATM 2267 H1 HOH A 756 5.761 9.062 18.689 1.00 0.00 H -HETATM 2268 H2 HOH A 756 6.423 8.010 19.554 1.00 0.00 H -HETATM 2269 O HOH A 757 12.853 8.824 4.791 1.00 0.00 O -HETATM 2270 H1 HOH A 757 13.026 8.605 5.706 1.00 0.00 H -HETATM 2271 H2 HOH A 757 13.666 9.223 4.481 1.00 0.00 H -HETATM 2272 O HOH A 758 22.466 21.555 12.437 1.00 0.00 O -HETATM 2273 H1 HOH A 758 21.609 21.960 12.301 1.00 0.00 H -HETATM 2274 H2 HOH A 758 22.714 21.812 13.325 1.00 0.00 H -HETATM 2275 O HOH A 759 27.325 2.381 18.023 1.00 0.00 O -HETATM 2276 H1 HOH A 759 27.959 3.095 17.956 1.00 0.00 H -HETATM 2277 H2 HOH A 759 26.992 2.272 17.132 1.00 0.00 H -HETATM 2278 O HOH A 760 24.024 15.923 1.911 1.00 0.00 O -HETATM 2279 H1 HOH A 760 24.540 15.117 1.942 1.00 0.00 H -HETATM 2280 H2 HOH A 760 23.965 16.134 0.979 1.00 0.00 H -HETATM 2281 O HOH A 761 8.354 3.002 26.869 1.00 0.00 O -HETATM 2282 H1 HOH A 761 8.461 3.460 26.035 1.00 0.00 H -HETATM 2283 H2 HOH A 761 9.238 2.717 27.102 1.00 0.00 H -HETATM 2284 O HOH A 762 5.815 10.881 18.726 1.00 0.00 O -HETATM 2285 H1 HOH A 762 5.471 11.248 17.912 1.00 0.00 H -HETATM 2286 H2 HOH A 762 6.109 11.643 19.227 1.00 0.00 H -HETATM 2287 O HOH A 763 1.571 11.829 17.414 1.00 0.00 O -HETATM 2288 H1 HOH A 763 1.046 12.371 16.825 1.00 0.00 H -HETATM 2289 H2 HOH A 763 1.985 12.455 18.009 1.00 0.00 H -HETATM 2290 O HOH A 764 7.865 27.853 7.559 1.00 0.00 O -HETATM 2291 H1 HOH A 764 7.297 27.260 8.052 1.00 0.00 H -HETATM 2292 H2 HOH A 764 8.478 27.276 7.104 1.00 0.00 H -HETATM 2293 O HOH A 765 17.431 26.707 17.905 1.00 0.00 O -HETATM 2294 H1 HOH A 765 17.728 26.054 17.272 1.00 0.00 H -HETATM 2295 H2 HOH A 765 18.168 27.312 17.991 1.00 0.00 H -HETATM 2296 O HOH A 766 3.841 5.069 22.150 1.00 0.00 O -HETATM 2297 H1 HOH A 766 4.283 5.615 22.801 1.00 0.00 H -HETATM 2298 H2 HOH A 766 3.735 4.220 22.581 1.00 0.00 H -HETATM 2299 O HOH A 767 15.442 1.111 19.895 1.00 0.00 O -HETATM 2300 H1 HOH A 767 16.091 0.409 19.848 1.00 0.00 H -HETATM 2301 H2 HOH A 767 15.152 1.110 20.807 1.00 0.00 H -HETATM 2302 O HOH A 768 19.246 22.848 5.422 1.00 0.00 O -HETATM 2303 H1 HOH A 768 19.002 23.410 4.687 1.00 0.00 H -HETATM 2304 H2 HOH A 768 19.606 22.060 5.013 1.00 0.00 H -HETATM 2305 O HOH A 769 17.549 12.519 9.529 1.00 0.00 O -HETATM 2306 H1 HOH A 769 16.932 11.870 9.867 1.00 0.00 H -HETATM 2307 H2 HOH A 769 17.208 13.358 9.838 1.00 0.00 H -HETATM 2308 O HOH A 770 2.649 24.598 14.241 1.00 0.00 O -HETATM 2309 H1 HOH A 770 3.253 25.204 14.671 1.00 0.00 H -HETATM 2310 H2 HOH A 770 2.449 23.943 14.911 1.00 0.00 H -HETATM 2311 O HOH A 771 11.514 30.748 7.036 1.00 0.00 O -HETATM 2312 H1 HOH A 771 12.080 31.128 7.708 1.00 0.00 H -HETATM 2313 H2 HOH A 771 11.384 29.843 7.316 1.00 0.00 H -HETATM 2314 O HOH A 772 9.796 6.535 1.043 1.00 0.00 O -HETATM 2315 H1 HOH A 772 9.850 5.741 0.511 1.00 0.00 H -HETATM 2316 H2 HOH A 772 10.571 7.041 0.798 1.00 0.00 H -HETATM 2317 O HOH A 773 16.860 5.202 24.238 1.00 0.00 O -HETATM 2318 H1 HOH A 773 17.675 5.506 24.637 1.00 0.00 H -HETATM 2319 H2 HOH A 773 17.122 4.868 23.380 1.00 0.00 H -HETATM 2320 O HOH A 774 11.579 27.317 20.763 1.00 0.00 O -HETATM 2321 H1 HOH A 774 10.783 27.094 21.246 1.00 0.00 H -HETATM 2322 H2 HOH A 774 11.375 28.148 20.335 1.00 0.00 H -HETATM 2323 O HOH A 775 14.299 26.198 11.336 1.00 0.00 O -HETATM 2324 H1 HOH A 775 13.452 26.286 11.774 1.00 0.00 H -HETATM 2325 H2 HOH A 775 14.924 26.060 12.048 1.00 0.00 H -HETATM 2326 O HOH A 776 13.431 22.404 30.168 1.00 0.00 O -HETATM 2327 H1 HOH A 776 13.696 23.125 29.596 1.00 0.00 H -HETATM 2328 H2 HOH A 776 12.724 22.767 30.701 1.00 0.00 H -HETATM 2329 O HOH A 777 9.805 21.319 10.746 1.00 0.00 O -HETATM 2330 H1 HOH A 777 9.677 22.258 10.884 1.00 0.00 H -HETATM 2331 H2 HOH A 777 9.429 21.150 9.882 1.00 0.00 H -HETATM 2332 O HOH A 778 21.409 6.212 7.212 1.00 0.00 O -HETATM 2333 H1 HOH A 778 21.539 6.214 8.160 1.00 0.00 H -HETATM 2334 H2 HOH A 778 21.866 5.429 6.908 1.00 0.00 H -HETATM 2335 O HOH A 779 15.810 10.684 10.220 1.00 0.00 O -HETATM 2336 H1 HOH A 779 15.555 9.986 9.617 1.00 0.00 H -HETATM 2337 H2 HOH A 779 16.285 10.235 10.920 1.00 0.00 H -HETATM 2338 O HOH A 780 5.458 9.212 15.198 1.00 0.00 O -HETATM 2339 H1 HOH A 780 5.140 9.921 15.757 1.00 0.00 H -HETATM 2340 H2 HOH A 780 6.369 9.442 15.015 1.00 0.00 H -HETATM 2341 O HOH A 781 14.542 25.479 0.184 1.00 0.00 O -HETATM 2342 H1 HOH A 781 15.022 26.286 0.002 1.00 0.00 H -HETATM 2343 H2 HOH A 781 14.135 25.628 1.037 1.00 0.00 H -HETATM 2344 O HOH A 782 0.546 4.521 2.479 1.00 0.00 O -HETATM 2345 H1 HOH A 782 0.261 5.423 2.624 1.00 0.00 H -HETATM 2346 H2 HOH A 782 1.280 4.401 3.082 1.00 0.00 H -HETATM 2347 O HOH A 783 10.902 20.778 3.313 1.00 0.00 O -HETATM 2348 H1 HOH A 783 10.460 20.125 3.856 1.00 0.00 H -HETATM 2349 H2 HOH A 783 10.808 21.597 3.800 1.00 0.00 H -HETATM 2350 O HOH A 784 23.967 8.876 6.825 1.00 0.00 O -HETATM 2351 H1 HOH A 784 23.169 9.058 7.322 1.00 0.00 H -HETATM 2352 H2 HOH A 784 24.489 9.674 6.909 1.00 0.00 H -HETATM 2353 O HOH A 785 14.794 20.145 0.727 1.00 0.00 O -HETATM 2354 H1 HOH A 785 15.048 19.355 0.249 1.00 0.00 H -HETATM 2355 H2 HOH A 785 14.221 20.617 0.124 1.00 0.00 H -HETATM 2356 O HOH A 786 3.243 23.753 10.985 1.00 0.00 O -HETATM 2357 H1 HOH A 786 3.018 23.663 10.059 1.00 0.00 H -HETATM 2358 H2 HOH A 786 2.466 24.146 11.384 1.00 0.00 H -HETATM 2359 O HOH A 787 17.059 15.409 10.021 1.00 0.00 O -HETATM 2360 H1 HOH A 787 16.542 16.045 9.526 1.00 0.00 H -HETATM 2361 H2 HOH A 787 16.746 15.494 10.921 1.00 0.00 H -HETATM 2362 O HOH A 788 19.978 20.106 18.439 1.00 0.00 O -HETATM 2363 H1 HOH A 788 20.016 20.051 19.394 1.00 0.00 H -HETATM 2364 H2 HOH A 788 19.168 19.652 18.204 1.00 0.00 H -HETATM 2365 O HOH A 789 27.389 14.048 12.754 1.00 0.00 O -HETATM 2366 H1 HOH A 789 27.856 14.615 13.368 1.00 0.00 H -HETATM 2367 H2 HOH A 789 27.195 14.613 12.006 1.00 0.00 H -HETATM 2368 O HOH A 790 0.763 7.544 27.813 1.00 0.00 O -HETATM 2369 H1 HOH A 790 0.112 6.847 27.730 1.00 0.00 H -HETATM 2370 H2 HOH A 790 0.904 7.630 28.756 1.00 0.00 H -HETATM 2371 O HOH A 791 11.295 21.781 19.117 1.00 0.00 O -HETATM 2372 H1 HOH A 791 11.212 22.549 19.683 1.00 0.00 H -HETATM 2373 H2 HOH A 791 11.732 22.108 18.331 1.00 0.00 H -HETATM 2374 O HOH A 792 13.880 19.212 14.511 1.00 0.00 O -HETATM 2375 H1 HOH A 792 13.600 19.619 15.331 1.00 0.00 H -HETATM 2376 H2 HOH A 792 14.328 19.913 14.036 1.00 0.00 H -HETATM 2377 O HOH A 793 0.167 17.221 21.809 1.00 0.00 O -HETATM 2378 H1 HOH A 793 0.766 16.530 21.526 1.00 0.00 H -HETATM 2379 H2 HOH A 793 -0.661 16.769 21.972 1.00 0.00 H -HETATM 2380 O HOH A 794 10.480 29.763 29.688 1.00 0.00 O -HETATM 2381 H1 HOH A 794 10.223 29.183 28.972 1.00 0.00 H -HETATM 2382 H2 HOH A 794 11.402 29.558 29.845 1.00 0.00 H -HETATM 2383 O HOH A 795 1.307 29.388 20.850 1.00 0.00 O -HETATM 2384 H1 HOH A 795 0.942 28.522 21.035 1.00 0.00 H -HETATM 2385 H2 HOH A 795 0.973 29.608 19.981 1.00 0.00 H -HETATM 2386 O HOH A 796 29.075 14.102 7.072 1.00 0.00 O -HETATM 2387 H1 HOH A 796 29.593 13.456 6.591 1.00 0.00 H -HETATM 2388 H2 HOH A 796 28.820 14.745 6.411 1.00 0.00 H -HETATM 2389 O HOH A 797 8.433 6.313 10.467 1.00 0.00 O -HETATM 2390 H1 HOH A 797 7.587 6.100 10.861 1.00 0.00 H -HETATM 2391 H2 HOH A 797 8.439 5.833 9.639 1.00 0.00 H -HETATM 2392 O HOH A 798 4.943 8.243 28.671 1.00 0.00 O -HETATM 2393 H1 HOH A 798 4.350 7.825 28.046 1.00 0.00 H -HETATM 2394 H2 HOH A 798 4.440 8.292 29.484 1.00 0.00 H -HETATM 2395 O HOH A 799 26.811 3.988 8.235 1.00 0.00 O -HETATM 2396 H1 HOH A 799 27.325 3.518 8.892 1.00 0.00 H -HETATM 2397 H2 HOH A 799 27.448 4.241 7.567 1.00 0.00 H -HETATM 2398 O HOH A 800 8.489 13.664 3.704 1.00 0.00 O -HETATM 2399 H1 HOH A 800 8.255 12.870 4.185 1.00 0.00 H -HETATM 2400 H2 HOH A 800 9.388 13.851 3.973 1.00 0.00 H -HETATM 2401 O HOH A 801 2.903 0.675 2.264 1.00 0.00 O -HETATM 2402 H1 HOH A 801 3.648 1.177 2.596 1.00 0.00 H -HETATM 2403 H2 HOH A 801 2.700 1.078 1.419 1.00 0.00 H -HETATM 2404 O HOH A 802 16.842 1.430 6.953 1.00 0.00 O -HETATM 2405 H1 HOH A 802 16.076 1.900 7.284 1.00 0.00 H -HETATM 2406 H2 HOH A 802 17.010 1.818 6.095 1.00 0.00 H -HETATM 2407 O HOH A 803 21.047 23.624 2.031 1.00 0.00 O -HETATM 2408 H1 HOH A 803 21.664 23.018 2.441 1.00 0.00 H -HETATM 2409 H2 HOH A 803 21.286 24.483 2.379 1.00 0.00 H -HETATM 2410 O HOH A 804 11.009 5.283 7.527 1.00 0.00 O -HETATM 2411 H1 HOH A 804 10.863 4.612 8.193 1.00 0.00 H -HETATM 2412 H2 HOH A 804 10.130 5.565 7.274 1.00 0.00 H -HETATM 2413 O HOH A 805 28.163 12.648 19.111 1.00 0.00 O -HETATM 2414 H1 HOH A 805 27.264 12.402 18.893 1.00 0.00 H -HETATM 2415 H2 HOH A 805 28.511 11.891 19.583 1.00 0.00 H -HETATM 2416 O HOH A 806 0.484 29.776 18.357 1.00 0.00 O -HETATM 2417 H1 HOH A 806 0.073 30.617 18.554 1.00 0.00 H -HETATM 2418 H2 HOH A 806 -0.065 29.396 17.671 1.00 0.00 H -HETATM 2419 O HOH A 807 19.992 20.803 3.972 1.00 0.00 O -HETATM 2420 H1 HOH A 807 20.857 20.463 3.745 1.00 0.00 H -HETATM 2421 H2 HOH A 807 19.472 20.685 3.177 1.00 0.00 H -HETATM 2422 O HOH A 808 20.239 9.623 12.303 1.00 0.00 O -HETATM 2423 H1 HOH A 808 19.986 10.545 12.330 1.00 0.00 H -HETATM 2424 H2 HOH A 808 21.175 9.624 12.504 1.00 0.00 H -HETATM 2425 O HOH A 809 27.475 18.761 24.358 1.00 0.00 O -HETATM 2426 H1 HOH A 809 27.333 19.582 23.886 1.00 0.00 H -HETATM 2427 H2 HOH A 809 27.010 18.103 23.842 1.00 0.00 H -HETATM 2428 O HOH A 810 2.056 27.301 0.691 1.00 0.00 O -HETATM 2429 H1 HOH A 810 1.315 27.563 0.145 1.00 0.00 H -HETATM 2430 H2 HOH A 810 2.590 26.748 0.121 1.00 0.00 H -HETATM 2431 O HOH A 811 2.595 23.022 21.547 1.00 0.00 O -HETATM 2432 H1 HOH A 811 3.483 22.913 21.886 1.00 0.00 H -HETATM 2433 H2 HOH A 811 2.116 23.445 22.259 1.00 0.00 H -HETATM 2434 O HOH A 812 0.560 1.929 26.657 1.00 0.00 O -HETATM 2435 H1 HOH A 812 -0.146 1.312 26.468 1.00 0.00 H -HETATM 2436 H2 HOH A 812 0.153 2.601 27.204 1.00 0.00 H -HETATM 2437 O HOH A 813 2.707 19.431 10.837 1.00 0.00 O -HETATM 2438 H1 HOH A 813 2.361 18.710 11.362 1.00 0.00 H -HETATM 2439 H2 HOH A 813 2.266 19.346 9.992 1.00 0.00 H -HETATM 2440 O HOH A 814 25.968 10.925 7.212 1.00 0.00 O -HETATM 2441 H1 HOH A 814 26.481 10.618 7.960 1.00 0.00 H -HETATM 2442 H2 HOH A 814 26.200 11.850 7.126 1.00 0.00 H -HETATM 2443 O HOH A 815 0.230 20.072 12.979 1.00 0.00 O -HETATM 2444 H1 HOH A 815 -0.230 20.119 13.817 1.00 0.00 H -HETATM 2445 H2 HOH A 815 1.128 20.331 13.184 1.00 0.00 H -HETATM 2446 O HOH A 816 9.049 12.051 17.800 1.00 0.00 O -HETATM 2447 H1 HOH A 816 8.370 12.487 18.314 1.00 0.00 H -HETATM 2448 H2 HOH A 816 9.718 12.722 17.667 1.00 0.00 H -HETATM 2449 O HOH A 817 11.395 23.483 1.305 1.00 0.00 O -HETATM 2450 H1 HOH A 817 10.808 24.229 1.182 1.00 0.00 H -HETATM 2451 H2 HOH A 817 11.488 23.404 2.254 1.00 0.00 H -HETATM 2452 O HOH A 818 5.438 27.075 17.665 1.00 0.00 O -HETATM 2453 H1 HOH A 818 5.473 27.650 16.901 1.00 0.00 H -HETATM 2454 H2 HOH A 818 4.611 27.296 18.094 1.00 0.00 H -HETATM 2455 O HOH A 819 9.689 8.426 28.155 1.00 0.00 O -HETATM 2456 H1 HOH A 819 9.577 9.352 28.371 1.00 0.00 H -HETATM 2457 H2 HOH A 819 9.504 8.374 27.218 1.00 0.00 H -HETATM 2458 O HOH A 820 28.107 27.723 11.683 1.00 0.00 O -HETATM 2459 H1 HOH A 820 27.342 27.702 12.258 1.00 0.00 H -HETATM 2460 H2 HOH A 820 28.109 28.609 11.319 1.00 0.00 H -HETATM 2461 O HOH A 821 25.125 18.595 28.490 1.00 0.00 O -HETATM 2462 H1 HOH A 821 25.916 18.892 28.039 1.00 0.00 H -HETATM 2463 H2 HOH A 821 24.796 19.376 28.937 1.00 0.00 H -HETATM 2464 O HOH A 822 20.586 26.780 7.518 1.00 0.00 O -HETATM 2465 H1 HOH A 822 20.363 25.850 7.484 1.00 0.00 H -HETATM 2466 H2 HOH A 822 21.482 26.800 7.856 1.00 0.00 H -HETATM 2467 O HOH A 823 16.465 23.601 16.451 1.00 0.00 O -HETATM 2468 H1 HOH A 823 17.097 24.203 16.058 1.00 0.00 H -HETATM 2469 H2 HOH A 823 16.725 23.547 17.371 1.00 0.00 H -HETATM 2470 O HOH A 824 20.849 18.412 10.398 1.00 0.00 O -HETATM 2471 H1 HOH A 824 20.208 18.981 10.824 1.00 0.00 H -HETATM 2472 H2 HOH A 824 20.346 17.644 10.128 1.00 0.00 H -HETATM 2473 O HOH A 825 7.823 30.047 19.583 1.00 0.00 O -HETATM 2474 H1 HOH A 825 8.455 30.599 19.124 1.00 0.00 H -HETATM 2475 H2 HOH A 825 8.151 30.003 20.482 1.00 0.00 H -HETATM 2476 O HOH A 826 1.287 19.062 8.323 1.00 0.00 O -HETATM 2477 H1 HOH A 826 0.658 18.376 8.547 1.00 0.00 H -HETATM 2478 H2 HOH A 826 1.848 18.664 7.657 1.00 0.00 H -HETATM 2479 O HOH A 827 15.598 29.508 25.763 1.00 0.00 O -HETATM 2480 H1 HOH A 827 15.862 30.427 25.811 1.00 0.00 H -HETATM 2481 H2 HOH A 827 15.644 29.293 24.832 1.00 0.00 H -HETATM 2482 O HOH A 828 25.938 27.275 13.151 1.00 0.00 O -HETATM 2483 H1 HOH A 828 25.197 26.986 12.618 1.00 0.00 H -HETATM 2484 H2 HOH A 828 26.153 26.517 13.694 1.00 0.00 H -HETATM 2485 O HOH A 829 23.760 26.499 22.469 1.00 0.00 O -HETATM 2486 H1 HOH A 829 23.539 25.743 23.013 1.00 0.00 H -HETATM 2487 H2 HOH A 829 23.396 26.290 21.608 1.00 0.00 H -HETATM 2488 O HOH A 830 3.567 21.640 25.638 1.00 0.00 O -HETATM 2489 H1 HOH A 830 3.555 20.900 26.245 1.00 0.00 H -HETATM 2490 H2 HOH A 830 4.230 21.407 24.989 1.00 0.00 H -HETATM 2491 O HOH A 831 26.220 7.626 13.642 1.00 0.00 O -HETATM 2492 H1 HOH A 831 26.265 6.887 13.037 1.00 0.00 H -HETATM 2493 H2 HOH A 831 25.298 7.672 13.897 1.00 0.00 H -HETATM 2494 O HOH A 832 7.743 27.439 11.794 1.00 0.00 O -HETATM 2495 H1 HOH A 832 8.057 28.303 12.061 1.00 0.00 H -HETATM 2496 H2 HOH A 832 8.532 26.971 11.520 1.00 0.00 H -HETATM 2497 O HOH A 833 28.556 10.574 15.612 1.00 0.00 O -HETATM 2498 H1 HOH A 833 29.443 10.432 15.943 1.00 0.00 H -HETATM 2499 H2 HOH A 833 28.571 10.216 14.725 1.00 0.00 H -HETATM 2500 O HOH A 834 5.598 17.197 13.929 1.00 0.00 O -HETATM 2501 H1 HOH A 834 5.730 17.852 13.244 1.00 0.00 H -HETATM 2502 H2 HOH A 834 4.662 17.241 14.126 1.00 0.00 H -HETATM 2503 O HOH A 835 9.070 17.596 10.859 1.00 0.00 O -HETATM 2504 H1 HOH A 835 8.644 17.831 10.035 1.00 0.00 H -HETATM 2505 H2 HOH A 835 8.899 18.340 11.438 1.00 0.00 H -HETATM 2506 O HOH A 836 26.667 13.021 28.325 1.00 0.00 O -HETATM 2507 H1 HOH A 836 26.773 13.902 28.683 1.00 0.00 H -HETATM 2508 H2 HOH A 836 27.135 13.043 27.490 1.00 0.00 H -HETATM 2509 O HOH A 837 13.732 10.136 13.432 1.00 0.00 O -HETATM 2510 H1 HOH A 837 14.292 10.877 13.664 1.00 0.00 H -HETATM 2511 H2 HOH A 837 12.929 10.276 13.933 1.00 0.00 H -HETATM 2512 O HOH A 838 2.154 16.931 12.373 1.00 0.00 O -HETATM 2513 H1 HOH A 838 1.316 16.549 12.635 1.00 0.00 H -HETATM 2514 H2 HOH A 838 2.615 16.218 11.931 1.00 0.00 H -HETATM 2515 O HOH A 839 14.853 23.543 20.475 1.00 0.00 O -HETATM 2516 H1 HOH A 839 14.696 23.778 21.390 1.00 0.00 H -HETATM 2517 H2 HOH A 839 14.385 24.210 19.972 1.00 0.00 H -HETATM 2518 O HOH A 840 7.211 6.661 5.140 1.00 0.00 O -HETATM 2519 H1 HOH A 840 7.880 6.400 4.508 1.00 0.00 H -HETATM 2520 H2 HOH A 840 6.389 6.620 4.651 1.00 0.00 H -HETATM 2521 O HOH A 841 0.068 4.727 8.518 1.00 0.00 O -HETATM 2522 H1 HOH A 841 0.973 5.036 8.474 1.00 0.00 H -HETATM 2523 H2 HOH A 841 -0.374 5.359 9.085 1.00 0.00 H -HETATM 2524 O HOH A 842 24.638 20.682 22.131 1.00 0.00 O -HETATM 2525 H1 HOH A 842 24.603 21.639 22.122 1.00 0.00 H -HETATM 2526 H2 HOH A 842 24.106 20.415 21.381 1.00 0.00 H -HETATM 2527 O HOH A 843 10.486 10.058 1.397 1.00 0.00 O -HETATM 2528 H1 HOH A 843 9.563 10.053 1.142 1.00 0.00 H -HETATM 2529 H2 HOH A 843 10.832 9.231 1.062 1.00 0.00 H -HETATM 2530 O HOH A 844 23.985 1.060 2.191 1.00 0.00 O -HETATM 2531 H1 HOH A 844 24.776 1.572 2.021 1.00 0.00 H -HETATM 2532 H2 HOH A 844 24.301 0.167 2.326 1.00 0.00 H -HETATM 2533 O HOH A 845 22.755 20.522 5.577 1.00 0.00 O -HETATM 2534 H1 HOH A 845 23.622 20.344 5.942 1.00 0.00 H -HETATM 2535 H2 HOH A 845 22.156 20.405 6.315 1.00 0.00 H -HETATM 2536 O HOH A 846 10.694 19.458 29.885 1.00 0.00 O -HETATM 2537 H1 HOH A 846 10.356 20.135 30.471 1.00 0.00 H -HETATM 2538 H2 HOH A 846 10.614 18.646 30.385 1.00 0.00 H -HETATM 2539 O HOH A 847 5.740 29.312 23.670 1.00 0.00 O -HETATM 2540 H1 HOH A 847 5.344 29.799 24.392 1.00 0.00 H -HETATM 2541 H2 HOH A 847 5.098 29.367 22.963 1.00 0.00 H -HETATM 2542 O HOH A 848 6.569 18.132 16.297 1.00 0.00 O -HETATM 2543 H1 HOH A 848 6.281 17.735 15.475 1.00 0.00 H -HETATM 2544 H2 HOH A 848 7.137 17.473 16.696 1.00 0.00 H -HETATM 2545 O HOH A 849 0.411 16.492 6.280 1.00 0.00 O -HETATM 2546 H1 HOH A 849 0.249 15.949 7.052 1.00 0.00 H -HETATM 2547 H2 HOH A 849 1.364 16.575 6.242 1.00 0.00 H -HETATM 2548 O HOH A 850 10.005 26.647 10.574 1.00 0.00 O -HETATM 2549 H1 HOH A 850 10.773 26.438 11.105 1.00 0.00 H -HETATM 2550 H2 HOH A 850 10.310 26.569 9.670 1.00 0.00 H -HETATM 2551 O HOH A 851 19.042 26.749 24.568 1.00 0.00 O -HETATM 2552 H1 HOH A 851 19.029 27.265 25.374 1.00 0.00 H -HETATM 2553 H2 HOH A 851 19.844 27.022 24.122 1.00 0.00 H -HETATM 2554 O HOH A 852 11.662 6.261 4.478 1.00 0.00 O -HETATM 2555 H1 HOH A 852 11.840 5.972 5.373 1.00 0.00 H -HETATM 2556 H2 HOH A 852 12.214 7.034 4.361 1.00 0.00 H -HETATM 2557 O HOH A 853 27.378 11.413 30.340 1.00 0.00 O -HETATM 2558 H1 HOH A 853 26.736 10.703 30.309 1.00 0.00 H -HETATM 2559 H2 HOH A 853 27.087 12.028 29.667 1.00 0.00 H -HETATM 2560 O HOH A 854 7.997 18.899 20.023 1.00 0.00 O -HETATM 2561 H1 HOH A 854 8.431 18.194 20.503 1.00 0.00 H -HETATM 2562 H2 HOH A 854 7.150 18.532 19.770 1.00 0.00 H -HETATM 2563 O HOH A 855 20.146 0.924 3.610 1.00 0.00 O -HETATM 2564 H1 HOH A 855 20.310 0.243 4.262 1.00 0.00 H -HETATM 2565 H2 HOH A 855 20.043 0.448 2.786 1.00 0.00 H -HETATM 2566 O HOH A 856 19.192 4.144 15.828 1.00 0.00 O -HETATM 2567 H1 HOH A 856 18.470 4.130 15.199 1.00 0.00 H -HETATM 2568 H2 HOH A 856 19.981 4.158 15.287 1.00 0.00 H -HETATM 2569 O HOH A 857 20.542 14.367 18.102 1.00 0.00 O -HETATM 2570 H1 HOH A 857 20.795 14.958 18.812 1.00 0.00 H -HETATM 2571 H2 HOH A 857 19.626 14.582 17.926 1.00 0.00 H -HETATM 2572 O HOH A 858 30.157 1.380 19.015 1.00 0.00 O -HETATM 2573 H1 HOH A 858 29.550 1.897 18.486 1.00 0.00 H -HETATM 2574 H2 HOH A 858 29.643 1.112 19.776 1.00 0.00 H -HETATM 2575 O HOH A 859 15.454 12.102 14.076 1.00 0.00 O -HETATM 2576 H1 HOH A 859 16.375 12.360 14.029 1.00 0.00 H -HETATM 2577 H2 HOH A 859 15.184 12.335 14.964 1.00 0.00 H -HETATM 2578 O HOH A 860 25.674 26.554 8.937 1.00 0.00 O -HETATM 2579 H1 HOH A 860 25.988 27.239 8.347 1.00 0.00 H -HETATM 2580 H2 HOH A 860 26.425 25.971 9.048 1.00 0.00 H -HETATM 2581 O HOH A 861 5.517 28.211 10.468 1.00 0.00 O -HETATM 2582 H1 HOH A 861 4.802 27.576 10.478 1.00 0.00 H -HETATM 2583 H2 HOH A 861 6.293 27.703 10.705 1.00 0.00 H -HETATM 2584 O HOH A 862 3.564 19.324 27.383 1.00 0.00 O -HETATM 2585 H1 HOH A 862 2.940 18.797 26.883 1.00 0.00 H -HETATM 2586 H2 HOH A 862 3.060 19.647 28.130 1.00 0.00 H -HETATM 2587 O HOH A 863 20.953 -0.301 19.348 1.00 0.00 O -HETATM 2588 H1 HOH A 863 20.270 0.369 19.369 1.00 0.00 H -HETATM 2589 H2 HOH A 863 21.768 0.191 19.248 1.00 0.00 H -HETATM 2590 O HOH A 864 28.247 25.231 10.272 1.00 0.00 O -HETATM 2591 H1 HOH A 864 28.802 24.693 10.836 1.00 0.00 H -HETATM 2592 H2 HOH A 864 28.243 26.092 10.690 1.00 0.00 H -HETATM 2593 O HOH A 865 21.512 10.630 4.914 1.00 0.00 O -HETATM 2594 H1 HOH A 865 21.053 10.574 5.752 1.00 0.00 H -HETATM 2595 H2 HOH A 865 20.826 10.836 4.278 1.00 0.00 H -HETATM 2596 O HOH A 866 4.158 19.043 2.252 1.00 0.00 O -HETATM 2597 H1 HOH A 866 3.893 18.419 1.577 1.00 0.00 H -HETATM 2598 H2 HOH A 866 4.796 18.565 2.783 1.00 0.00 H -HETATM 2599 O HOH A 867 24.471 8.096 1.720 1.00 0.00 O -HETATM 2600 H1 HOH A 867 23.992 7.311 1.454 1.00 0.00 H -HETATM 2601 H2 HOH A 867 23.942 8.473 2.424 1.00 0.00 H -HETATM 2602 O HOH A 868 2.715 13.652 19.102 1.00 0.00 O -HETATM 2603 H1 HOH A 868 3.167 13.218 19.826 1.00 0.00 H -HETATM 2604 H2 HOH A 868 2.246 14.379 19.512 1.00 0.00 H -HETATM 2605 O HOH A 869 3.316 15.027 10.812 1.00 0.00 O -HETATM 2606 H1 HOH A 869 4.082 15.266 10.292 1.00 0.00 H -HETATM 2607 H2 HOH A 869 3.545 14.183 11.202 1.00 0.00 H -HETATM 2608 O HOH A 870 14.299 13.637 12.227 1.00 0.00 O -HETATM 2609 H1 HOH A 870 14.914 14.371 12.204 1.00 0.00 H -HETATM 2610 H2 HOH A 870 14.685 13.020 12.849 1.00 0.00 H -HETATM 2611 O HOH A 871 7.362 21.292 28.057 1.00 0.00 O -HETATM 2612 H1 HOH A 871 8.068 21.422 27.424 1.00 0.00 H -HETATM 2613 H2 HOH A 871 6.786 22.046 27.932 1.00 0.00 H -HETATM 2614 O HOH A 872 14.444 4.251 25.079 1.00 0.00 O -HETATM 2615 H1 HOH A 872 15.312 4.558 24.816 1.00 0.00 H -HETATM 2616 H2 HOH A 872 14.145 4.897 25.719 1.00 0.00 H -HETATM 2617 O HOH A 873 25.039 1.961 8.180 1.00 0.00 O -HETATM 2618 H1 HOH A 873 25.797 2.541 8.248 1.00 0.00 H -HETATM 2619 H2 HOH A 873 25.411 1.079 8.176 1.00 0.00 H -HETATM 2620 O HOH A 874 26.509 21.285 18.349 1.00 0.00 O -HETATM 2621 H1 HOH A 874 27.022 20.605 18.786 1.00 0.00 H -HETATM 2622 H2 HOH A 874 26.991 22.094 18.516 1.00 0.00 H -HETATM 2623 O HOH A 875 23.130 8.606 3.885 1.00 0.00 O -HETATM 2624 H1 HOH A 875 22.596 9.389 4.025 1.00 0.00 H -HETATM 2625 H2 HOH A 875 23.707 8.569 4.647 1.00 0.00 H -HETATM 2626 O HOH A 876 13.458 11.538 29.299 1.00 0.00 O -HETATM 2627 H1 HOH A 876 12.969 10.742 29.092 1.00 0.00 H -HETATM 2628 H2 HOH A 876 13.064 11.859 30.110 1.00 0.00 H -HETATM 2629 O HOH A 877 7.766 1.797 11.873 1.00 0.00 O -HETATM 2630 H1 HOH A 877 7.555 2.556 12.416 1.00 0.00 H -HETATM 2631 H2 HOH A 877 6.918 1.399 11.675 1.00 0.00 H -HETATM 2632 O HOH A 878 21.626 25.814 14.298 1.00 0.00 O -HETATM 2633 H1 HOH A 878 20.950 25.166 14.496 1.00 0.00 H -HETATM 2634 H2 HOH A 878 22.409 25.487 14.739 1.00 0.00 H -HETATM 2635 O HOH A 879 4.981 23.276 4.614 1.00 0.00 O -HETATM 2636 H1 HOH A 879 4.702 24.151 4.882 1.00 0.00 H -HETATM 2637 H2 HOH A 879 5.133 23.351 3.672 1.00 0.00 H -HETATM 2638 O HOH A 880 5.099 12.098 29.226 1.00 0.00 O -HETATM 2639 H1 HOH A 880 5.315 12.931 29.645 1.00 0.00 H -HETATM 2640 H2 HOH A 880 4.742 12.343 28.373 1.00 0.00 H -HETATM 2641 O HOH A 881 12.153 16.082 27.835 1.00 0.00 O -HETATM 2642 H1 HOH A 881 11.488 15.750 28.438 1.00 0.00 H -HETATM 2643 H2 HOH A 881 11.815 16.932 27.551 1.00 0.00 H -HETATM 2644 O HOH A 882 20.002 2.558 30.662 1.00 0.00 O -HETATM 2645 H1 HOH A 882 20.717 2.011 30.987 1.00 0.00 H -HETATM 2646 H2 HOH A 882 19.858 2.259 29.765 1.00 0.00 H -HETATM 2647 O HOH A 883 14.752 12.947 27.390 1.00 0.00 O -HETATM 2648 H1 HOH A 883 14.286 12.384 28.008 1.00 0.00 H -HETATM 2649 H2 HOH A 883 14.064 13.324 26.841 1.00 0.00 H -HETATM 2650 O HOH A 884 28.804 2.293 14.626 1.00 0.00 O -HETATM 2651 H1 HOH A 884 27.958 2.269 15.074 1.00 0.00 H -HETATM 2652 H2 HOH A 884 29.139 3.174 14.793 1.00 0.00 H -HETATM 2653 O HOH A 885 22.660 10.537 13.018 1.00 0.00 O -HETATM 2654 H1 HOH A 885 23.089 10.955 12.271 1.00 0.00 H -HETATM 2655 H2 HOH A 885 22.554 11.240 13.658 1.00 0.00 H -HETATM 2656 O HOH A 886 12.122 10.986 8.681 1.00 0.00 O -HETATM 2657 H1 HOH A 886 12.383 10.144 9.054 1.00 0.00 H -HETATM 2658 H2 HOH A 886 12.846 11.576 8.893 1.00 0.00 H -HETATM 2659 O HOH A 887 29.959 24.786 16.941 1.00 0.00 O -HETATM 2660 H1 HOH A 887 30.406 25.396 16.354 1.00 0.00 H -HETATM 2661 H2 HOH A 887 29.127 25.213 17.142 1.00 0.00 H -HETATM 2662 O HOH A 888 13.858 14.905 8.291 1.00 0.00 O -HETATM 2663 H1 HOH A 888 14.144 14.179 8.846 1.00 0.00 H -HETATM 2664 H2 HOH A 888 14.481 15.608 8.474 1.00 0.00 H -HETATM 2665 O HOH A 889 16.197 19.028 6.468 1.00 0.00 O -HETATM 2666 H1 HOH A 889 17.007 18.851 5.989 1.00 0.00 H -HETATM 2667 H2 HOH A 889 15.500 18.813 5.849 1.00 0.00 H -HETATM 2668 O HOH A 890 29.177 15.100 19.358 1.00 0.00 O -HETATM 2669 H1 HOH A 890 28.843 14.203 19.354 1.00 0.00 H -HETATM 2670 H2 HOH A 890 29.827 15.117 18.655 1.00 0.00 H -HETATM 2671 O HOH A 891 1.257 15.378 8.823 1.00 0.00 O -HETATM 2672 H1 HOH A 891 1.779 15.243 9.614 1.00 0.00 H -HETATM 2673 H2 HOH A 891 1.372 14.573 8.319 1.00 0.00 H -HETATM 2674 O HOH A 892 9.434 26.851 22.163 1.00 0.00 O -HETATM 2675 H1 HOH A 892 9.489 26.436 23.024 1.00 0.00 H -HETATM 2676 H2 HOH A 892 8.962 26.219 21.621 1.00 0.00 H -HETATM 2677 O HOH A 893 17.169 28.700 2.150 1.00 0.00 O -HETATM 2678 H1 HOH A 893 16.677 28.160 1.532 1.00 0.00 H -HETATM 2679 H2 HOH A 893 17.491 28.081 2.805 1.00 0.00 H -HETATM 2680 O HOH A 894 15.527 23.377 4.713 1.00 0.00 O -HETATM 2681 H1 HOH A 894 15.904 22.927 3.956 1.00 0.00 H -HETATM 2682 H2 HOH A 894 15.394 24.277 4.415 1.00 0.00 H -HETATM 2683 O HOH A 895 28.722 22.877 29.553 1.00 0.00 O -HETATM 2684 H1 HOH A 895 28.357 22.127 30.024 1.00 0.00 H -HETATM 2685 H2 HOH A 895 29.375 22.496 28.966 1.00 0.00 H -HETATM 2686 O HOH A 896 22.218 17.333 6.369 1.00 0.00 O -HETATM 2687 H1 HOH A 896 21.267 17.256 6.450 1.00 0.00 H -HETATM 2688 H2 HOH A 896 22.390 17.203 5.436 1.00 0.00 H -HETATM 2689 O HOH A 897 1.608 0.235 28.757 1.00 0.00 O -HETATM 2690 H1 HOH A 897 2.028 0.694 29.485 1.00 0.00 H -HETATM 2691 H2 HOH A 897 1.291 0.933 28.184 1.00 0.00 H -HETATM 2692 O HOH A 898 5.685 11.730 22.567 1.00 0.00 O -HETATM 2693 H1 HOH A 898 5.818 12.157 23.413 1.00 0.00 H -HETATM 2694 H2 HOH A 898 6.546 11.756 22.148 1.00 0.00 H -HETATM 2695 O HOH A 899 8.395 1.002 15.990 1.00 0.00 O -HETATM 2696 H1 HOH A 899 7.510 1.353 16.095 1.00 0.00 H -HETATM 2697 H2 HOH A 899 8.288 0.256 15.400 1.00 0.00 H -HETATM 2698 O HOH A 900 16.460 29.550 12.329 1.00 0.00 O -HETATM 2699 H1 HOH A 900 16.142 29.193 13.158 1.00 0.00 H -HETATM 2700 H2 HOH A 900 17.105 30.210 12.584 1.00 0.00 H -HETATM 2701 O HOH A 901 8.461 24.262 27.002 1.00 0.00 O -HETATM 2702 H1 HOH A 901 8.796 23.389 26.797 1.00 0.00 H -HETATM 2703 H2 HOH A 901 7.752 24.107 27.627 1.00 0.00 H -HETATM 2704 O HOH A 902 25.732 9.031 11.369 1.00 0.00 O -HETATM 2705 H1 HOH A 902 26.154 8.674 12.151 1.00 0.00 H -HETATM 2706 H2 HOH A 902 24.994 8.443 11.206 1.00 0.00 H -HETATM 2707 O HOH A 903 6.123 21.554 9.471 1.00 0.00 O -HETATM 2708 H1 HOH A 903 6.480 22.419 9.675 1.00 0.00 H -HETATM 2709 H2 HOH A 903 5.499 21.379 10.175 1.00 0.00 H -HETATM 2710 O HOH A 904 29.458 8.785 8.493 1.00 0.00 O -HETATM 2711 H1 HOH A 904 29.272 8.721 7.556 1.00 0.00 H -HETATM 2712 H2 HOH A 904 28.834 9.435 8.818 1.00 0.00 H -HETATM 2713 O HOH A 905 15.815 19.996 10.994 1.00 0.00 O -HETATM 2714 H1 HOH A 905 16.264 20.500 10.316 1.00 0.00 H -HETATM 2715 H2 HOH A 905 15.165 19.478 10.518 1.00 0.00 H -HETATM 2716 O HOH A 906 10.668 30.084 3.129 1.00 0.00 O -HETATM 2717 H1 HOH A 906 9.981 30.643 3.492 1.00 0.00 H -HETATM 2718 H2 HOH A 906 10.377 29.894 2.238 1.00 0.00 H -HETATM 2719 O HOH A 907 28.698 15.520 14.844 1.00 0.00 O -HETATM 2720 H1 HOH A 907 29.124 14.786 15.286 1.00 0.00 H -HETATM 2721 H2 HOH A 907 28.317 16.039 15.552 1.00 0.00 H -HETATM 2722 O HOH A 908 29.999 14.187 24.886 1.00 0.00 O -HETATM 2723 H1 HOH A 908 29.950 13.687 24.071 1.00 0.00 H -HETATM 2724 H2 HOH A 908 29.511 14.990 24.705 1.00 0.00 H -HETATM 2725 O HOH A 909 12.931 22.122 5.940 1.00 0.00 O -HETATM 2726 H1 HOH A 909 13.169 22.810 6.562 1.00 0.00 H -HETATM 2727 H2 HOH A 909 13.715 21.999 5.406 1.00 0.00 H -HETATM 2728 O HOH A 910 1.550 13.581 25.719 1.00 0.00 O -HETATM 2729 H1 HOH A 910 1.694 14.014 26.560 1.00 0.00 H -HETATM 2730 H2 HOH A 910 0.685 13.881 25.440 1.00 0.00 H -HETATM 2731 O HOH A 911 4.257 2.225 20.559 1.00 0.00 O -HETATM 2732 H1 HOH A 911 4.139 2.270 21.508 1.00 0.00 H -HETATM 2733 H2 HOH A 911 4.783 1.437 20.419 1.00 0.00 H -HETATM 2734 O HOH A 912 13.586 0.975 1.365 1.00 0.00 O -HETATM 2735 H1 HOH A 912 12.652 1.187 1.376 1.00 0.00 H -HETATM 2736 H2 HOH A 912 13.799 0.877 0.437 1.00 0.00 H -HETATM 2737 O HOH A 913 10.893 18.328 27.281 1.00 0.00 O -HETATM 2738 H1 HOH A 913 11.025 19.079 26.701 1.00 0.00 H -HETATM 2739 H2 HOH A 913 10.748 18.714 28.144 1.00 0.00 H -HETATM 2740 O HOH A 914 24.013 25.362 16.149 1.00 0.00 O -HETATM 2741 H1 HOH A 914 23.536 24.721 16.676 1.00 0.00 H -HETATM 2742 H2 HOH A 914 23.858 26.197 16.590 1.00 0.00 H -HETATM 2743 O HOH A 915 14.134 4.794 17.003 1.00 0.00 O -HETATM 2744 H1 HOH A 915 13.413 4.166 17.033 1.00 0.00 H -HETATM 2745 H2 HOH A 915 14.653 4.601 17.784 1.00 0.00 H -HETATM 2746 O HOH A 916 20.548 6.784 26.462 1.00 0.00 O -HETATM 2747 H1 HOH A 916 21.466 7.034 26.563 1.00 0.00 H -HETATM 2748 H2 HOH A 916 20.190 6.817 27.349 1.00 0.00 H -HETATM 2749 O HOH A 917 30.802 0.425 14.787 1.00 0.00 O -HETATM 2750 H1 HOH A 917 31.496 0.801 15.327 1.00 0.00 H -HETATM 2751 H2 HOH A 917 30.064 1.026 14.890 1.00 0.00 H -HETATM 2752 O HOH A 918 18.597 19.518 14.759 1.00 0.00 O -HETATM 2753 H1 HOH A 918 19.336 19.885 15.245 1.00 0.00 H -HETATM 2754 H2 HOH A 918 17.853 20.070 15.000 1.00 0.00 H -HETATM 2755 O HOH A 919 27.816 6.976 29.050 1.00 0.00 O -HETATM 2756 H1 HOH A 919 28.453 6.470 28.545 1.00 0.00 H -HETATM 2757 H2 HOH A 919 27.223 6.319 29.414 1.00 0.00 H -HETATM 2758 O HOH A 920 9.683 13.161 30.137 1.00 0.00 O -HETATM 2759 H1 HOH A 920 9.664 13.996 29.669 1.00 0.00 H -HETATM 2760 H2 HOH A 920 9.025 13.257 30.825 1.00 0.00 H -HETATM 2761 O HOH A 921 17.670 1.860 4.231 1.00 0.00 O -HETATM 2762 H1 HOH A 921 17.166 1.138 3.854 1.00 0.00 H -HETATM 2763 H2 HOH A 921 18.550 1.752 3.869 1.00 0.00 H -HETATM 2764 O HOH A 922 25.285 24.475 28.032 1.00 0.00 O -HETATM 2765 H1 HOH A 922 24.971 24.405 28.934 1.00 0.00 H -HETATM 2766 H2 HOH A 922 26.182 24.799 28.116 1.00 0.00 H -HETATM 2767 O HOH A 923 22.999 1.457 29.376 1.00 0.00 O -HETATM 2768 H1 HOH A 923 23.808 1.928 29.576 1.00 0.00 H -HETATM 2769 H2 HOH A 923 22.602 1.289 30.231 1.00 0.00 H -HETATM 2770 O HOH A 924 9.062 16.629 21.075 1.00 0.00 O -HETATM 2771 H1 HOH A 924 9.645 16.309 21.764 1.00 0.00 H -HETATM 2772 H2 HOH A 924 9.518 16.423 20.259 1.00 0.00 H -HETATM 2773 O HOH A 925 14.239 13.692 23.591 1.00 0.00 O -HETATM 2774 H1 HOH A 925 13.629 13.690 24.329 1.00 0.00 H -HETATM 2775 H2 HOH A 925 15.092 13.512 23.984 1.00 0.00 H -HETATM 2776 O HOH A 926 9.664 16.777 5.654 1.00 0.00 O -HETATM 2777 H1 HOH A 926 10.565 16.456 5.697 1.00 0.00 H -HETATM 2778 H2 HOH A 926 9.204 16.294 6.340 1.00 0.00 H -HETATM 2779 O HOH A 927 27.844 20.055 5.154 1.00 0.00 O -HETATM 2780 H1 HOH A 927 28.333 20.806 5.492 1.00 0.00 H -HETATM 2781 H2 HOH A 927 28.466 19.328 5.192 1.00 0.00 H -HETATM 2782 O HOH A 928 1.977 15.478 20.999 1.00 0.00 O -HETATM 2783 H1 HOH A 928 2.729 16.046 20.829 1.00 0.00 H -HETATM 2784 H2 HOH A 928 2.227 14.973 21.773 1.00 0.00 H -HETATM 2785 O HOH A 929 4.939 8.131 2.641 1.00 0.00 O -HETATM 2786 H1 HOH A 929 5.828 8.052 2.295 1.00 0.00 H -HETATM 2787 H2 HOH A 929 4.932 8.975 3.094 1.00 0.00 H -HETATM 2788 O HOH A 930 1.726 29.420 10.361 1.00 0.00 O -HETATM 2789 H1 HOH A 930 0.996 29.530 9.752 1.00 0.00 H -HETATM 2790 H2 HOH A 930 1.353 29.612 11.221 1.00 0.00 H -HETATM 2791 O HOH A 931 29.157 13.904 9.836 1.00 0.00 O -HETATM 2792 H1 HOH A 931 28.464 14.532 10.039 1.00 0.00 H -HETATM 2793 H2 HOH A 931 29.282 13.982 8.890 1.00 0.00 H -HETATM 2794 O HOH A 932 30.703 15.746 1.037 1.00 0.00 O -HETATM 2795 H1 HOH A 932 30.075 15.918 0.336 1.00 0.00 H -HETATM 2796 H2 HOH A 932 30.866 16.603 1.430 1.00 0.00 H -HETATM 2797 O HOH A 933 24.668 12.889 2.062 1.00 0.00 O -HETATM 2798 H1 HOH A 933 24.395 12.636 2.944 1.00 0.00 H -HETATM 2799 H2 HOH A 933 24.000 12.513 1.488 1.00 0.00 H -HETATM 2800 O HOH A 934 6.974 24.089 10.253 1.00 0.00 O -HETATM 2801 H1 HOH A 934 6.843 24.811 9.639 1.00 0.00 H -HETATM 2802 H2 HOH A 934 6.369 24.272 10.972 1.00 0.00 H -HETATM 2803 O HOH A 935 22.678 24.291 23.507 1.00 0.00 O -HETATM 2804 H1 HOH A 935 22.576 24.106 24.441 1.00 0.00 H -HETATM 2805 H2 HOH A 935 22.052 23.708 23.078 1.00 0.00 H -HETATM 2806 O HOH A 936 17.504 24.599 8.757 1.00 0.00 O -HETATM 2807 H1 HOH A 936 17.212 23.893 8.179 1.00 0.00 H -HETATM 2808 H2 HOH A 936 18.414 24.755 8.503 1.00 0.00 H -HETATM 2809 O HOH A 937 29.925 11.086 20.623 1.00 0.00 O -HETATM 2810 H1 HOH A 937 30.871 11.114 20.481 1.00 0.00 H -HETATM 2811 H2 HOH A 937 29.659 10.224 20.303 1.00 0.00 H -HETATM 2812 O HOH A 938 5.403 24.523 12.357 1.00 0.00 O -HETATM 2813 H1 HOH A 938 4.596 24.178 11.973 1.00 0.00 H -HETATM 2814 H2 HOH A 938 5.144 25.356 12.751 1.00 0.00 H -HETATM 2815 O HOH A 939 4.226 29.981 8.863 1.00 0.00 O -HETATM 2816 H1 HOH A 939 4.788 29.342 9.301 1.00 0.00 H -HETATM 2817 H2 HOH A 939 3.352 29.814 9.216 1.00 0.00 H -HETATM 2818 O HOH A 940 29.203 25.453 7.634 1.00 0.00 O -HETATM 2819 H1 HOH A 940 28.606 24.992 7.044 1.00 0.00 H -HETATM 2820 H2 HOH A 940 28.841 25.303 8.507 1.00 0.00 H -HETATM 2821 O HOH A 941 27.913 17.078 8.301 1.00 0.00 O -HETATM 2822 H1 HOH A 941 27.975 16.855 7.372 1.00 0.00 H -HETATM 2823 H2 HOH A 941 28.808 17.305 8.553 1.00 0.00 H -HETATM 2824 O HOH A 942 9.673 7.383 20.256 1.00 0.00 O -HETATM 2825 H1 HOH A 942 10.151 7.487 19.433 1.00 0.00 H -HETATM 2826 H2 HOH A 942 9.944 6.525 20.583 1.00 0.00 H -HETATM 2827 O HOH A 943 26.421 25.204 14.873 1.00 0.00 O -HETATM 2828 H1 HOH A 943 25.551 25.132 15.267 1.00 0.00 H -HETATM 2829 H2 HOH A 943 26.544 24.376 14.410 1.00 0.00 H -HETATM 2830 O HOH A 944 15.736 9.889 5.152 1.00 0.00 O -HETATM 2831 H1 HOH A 944 16.436 9.676 4.536 1.00 0.00 H -HETATM 2832 H2 HOH A 944 16.090 9.653 6.010 1.00 0.00 H -HETATM 2833 O HOH A 945 7.249 7.566 1.139 1.00 0.00 O -HETATM 2834 H1 HOH A 945 8.071 7.098 1.281 1.00 0.00 H -HETATM 2835 H2 HOH A 945 7.516 8.460 0.926 1.00 0.00 H -HETATM 2836 O HOH A 946 21.819 3.852 11.348 1.00 0.00 O -HETATM 2837 H1 HOH A 946 21.188 3.213 11.017 1.00 0.00 H -HETATM 2838 H2 HOH A 946 22.658 3.391 11.331 1.00 0.00 H -HETATM 2839 O HOH A 947 22.408 18.590 25.429 1.00 0.00 O -HETATM 2840 H1 HOH A 947 22.945 18.449 24.649 1.00 0.00 H -HETATM 2841 H2 HOH A 947 21.516 18.681 25.094 1.00 0.00 H -HETATM 2842 O HOH A 948 9.774 23.500 16.312 1.00 0.00 O -HETATM 2843 H1 HOH A 948 9.072 23.845 15.760 1.00 0.00 H -HETATM 2844 H2 HOH A 948 10.176 22.809 15.786 1.00 0.00 H -HETATM 2845 O HOH A 949 10.675 7.593 11.348 1.00 0.00 O -HETATM 2846 H1 HOH A 949 10.802 7.361 12.268 1.00 0.00 H -HETATM 2847 H2 HOH A 949 9.918 7.077 11.072 1.00 0.00 H -HETATM 2848 O HOH A 950 25.446 22.079 26.658 1.00 0.00 O -HETATM 2849 H1 HOH A 950 24.572 21.693 26.715 1.00 0.00 H -HETATM 2850 H2 HOH A 950 25.392 22.872 27.191 1.00 0.00 H -HETATM 2851 O HOH A 951 4.678 0.393 17.187 1.00 0.00 O -HETATM 2852 H1 HOH A 951 5.284 1.060 16.863 1.00 0.00 H -HETATM 2853 H2 HOH A 951 4.842 0.357 18.129 1.00 0.00 H -HETATM 2854 O HOH A 952 19.511 16.261 9.289 1.00 0.00 O -HETATM 2855 H1 HOH A 952 19.379 16.450 8.360 1.00 0.00 H -HETATM 2856 H2 HOH A 952 18.655 15.965 9.598 1.00 0.00 H -HETATM 2857 O HOH A 953 28.319 16.487 25.479 1.00 0.00 O -HETATM 2858 H1 HOH A 953 27.431 16.156 25.610 1.00 0.00 H -HETATM 2859 H2 HOH A 953 28.198 17.381 25.161 1.00 0.00 H -HETATM 2860 O HOH A 954 19.666 29.932 1.418 1.00 0.00 O -HETATM 2861 H1 HOH A 954 18.879 29.496 1.744 1.00 0.00 H -HETATM 2862 H2 HOH A 954 20.270 29.217 1.216 1.00 0.00 H -HETATM 2863 O HOH A 955 16.685 23.889 31.061 1.00 0.00 O -HETATM 2864 H1 HOH A 955 16.725 23.460 30.207 1.00 0.00 H -HETATM 2865 H2 HOH A 955 15.859 24.372 31.050 1.00 0.00 H -HETATM 2866 O HOH A 956 14.050 7.274 20.961 1.00 0.00 O -HETATM 2867 H1 HOH A 956 14.055 7.897 20.234 1.00 0.00 H -HETATM 2868 H2 HOH A 956 14.637 7.660 21.612 1.00 0.00 H -HETATM 2869 O HOH A 957 21.146 4.636 13.954 1.00 0.00 O -HETATM 2870 H1 HOH A 957 22.034 4.428 14.244 1.00 0.00 H -HETATM 2871 H2 HOH A 957 21.151 4.451 13.015 1.00 0.00 H -HETATM 2872 O HOH A 958 9.268 20.273 17.907 1.00 0.00 O -HETATM 2873 H1 HOH A 958 8.914 19.704 18.591 1.00 0.00 H -HETATM 2874 H2 HOH A 958 9.885 20.844 18.365 1.00 0.00 H -HETATM 2875 O HOH A 959 8.109 16.018 16.850 1.00 0.00 O -HETATM 2876 H1 HOH A 959 8.658 15.909 17.626 1.00 0.00 H -HETATM 2877 H2 HOH A 959 7.613 15.201 16.791 1.00 0.00 H -HETATM 2878 O HOH A 960 0.566 9.381 3.547 1.00 0.00 O -HETATM 2879 H1 HOH A 960 -0.156 9.858 3.956 1.00 0.00 H -HETATM 2880 H2 HOH A 960 0.815 9.919 2.796 1.00 0.00 H -HETATM 2881 O HOH A 961 3.768 28.980 2.026 1.00 0.00 O -HETATM 2882 H1 HOH A 961 3.317 29.824 2.018 1.00 0.00 H -HETATM 2883 H2 HOH A 961 3.168 28.383 1.579 1.00 0.00 H -HETATM 2884 O HOH A 962 18.233 24.390 2.402 1.00 0.00 O -HETATM 2885 H1 HOH A 962 19.030 23.908 2.181 1.00 0.00 H -HETATM 2886 H2 HOH A 962 17.652 24.249 1.655 1.00 0.00 H -HETATM 2887 O HOH A 963 25.079 23.195 6.838 1.00 0.00 O -HETATM 2888 H1 HOH A 963 25.093 22.243 6.741 1.00 0.00 H -HETATM 2889 H2 HOH A 963 25.969 23.472 6.620 1.00 0.00 H -HETATM 2890 O HOH A 964 19.785 18.497 24.999 1.00 0.00 O -HETATM 2891 H1 HOH A 964 19.684 18.552 25.949 1.00 0.00 H -HETATM 2892 H2 HOH A 964 19.677 17.567 24.800 1.00 0.00 H -HETATM 2893 O HOH A 965 11.982 20.325 9.353 1.00 0.00 O -HETATM 2894 H1 HOH A 965 11.759 20.291 8.423 1.00 0.00 H -HETATM 2895 H2 HOH A 965 11.233 20.757 9.764 1.00 0.00 H -HETATM 2896 O HOH A 966 22.036 12.580 8.148 1.00 0.00 O -HETATM 2897 H1 HOH A 966 22.054 13.347 8.721 1.00 0.00 H -HETATM 2898 H2 HOH A 966 22.277 12.919 7.286 1.00 0.00 H -HETATM 2899 O HOH A 967 3.980 17.896 22.733 1.00 0.00 O -HETATM 2900 H1 HOH A 967 4.838 17.856 23.155 1.00 0.00 H -HETATM 2901 H2 HOH A 967 4.025 17.240 22.037 1.00 0.00 H -HETATM 2902 O HOH A 968 17.187 22.702 25.714 1.00 0.00 O -HETATM 2903 H1 HOH A 968 16.468 23.319 25.576 1.00 0.00 H -HETATM 2904 H2 HOH A 968 16.956 21.942 25.180 1.00 0.00 H -HETATM 2905 O HOH A 969 8.978 20.703 1.151 1.00 0.00 O -HETATM 2906 H1 HOH A 969 9.665 20.976 1.759 1.00 0.00 H -HETATM 2907 H2 HOH A 969 8.629 19.896 1.529 1.00 0.00 H -HETATM 2908 O HOH A 970 0.825 12.737 10.327 1.00 0.00 O -HETATM 2909 H1 HOH A 970 0.751 11.980 9.747 1.00 0.00 H -HETATM 2910 H2 HOH A 970 0.153 13.344 10.017 1.00 0.00 H -HETATM 2911 O HOH A 971 2.599 23.706 18.925 1.00 0.00 O -HETATM 2912 H1 HOH A 971 2.725 23.611 19.870 1.00 0.00 H -HETATM 2913 H2 HOH A 971 3.343 23.245 18.537 1.00 0.00 H -HETATM 2914 O HOH A 972 5.401 17.767 9.610 1.00 0.00 O -HETATM 2915 H1 HOH A 972 5.526 18.181 10.464 1.00 0.00 H -HETATM 2916 H2 HOH A 972 4.791 18.343 9.150 1.00 0.00 H -HETATM 2917 O HOH A 973 8.489 3.347 3.042 1.00 0.00 O -HETATM 2918 H1 HOH A 973 8.774 4.212 3.337 1.00 0.00 H -HETATM 2919 H2 HOH A 973 7.709 3.519 2.515 1.00 0.00 H -HETATM 2920 O HOH A 974 27.982 30.178 10.399 1.00 0.00 O -HETATM 2921 H1 HOH A 974 27.954 31.017 10.859 1.00 0.00 H -HETATM 2922 H2 HOH A 974 28.824 30.182 9.944 1.00 0.00 H -HETATM 2923 O HOH A 975 2.427 14.919 28.112 1.00 0.00 O -HETATM 2924 H1 HOH A 975 2.053 14.356 28.790 1.00 0.00 H -HETATM 2925 H2 HOH A 975 2.078 15.789 28.305 1.00 0.00 H -HETATM 2926 O HOH A 976 4.172 6.385 4.697 1.00 0.00 O -HETATM 2927 H1 HOH A 976 4.507 6.744 3.875 1.00 0.00 H -HETATM 2928 H2 HOH A 976 3.334 6.828 4.829 1.00 0.00 H -HETATM 2929 O HOH A 977 16.115 27.811 30.645 1.00 0.00 O -HETATM 2930 H1 HOH A 977 15.799 28.702 30.495 1.00 0.00 H -HETATM 2931 H2 HOH A 977 16.591 27.587 29.845 1.00 0.00 H -HETATM 2932 O HOH A 978 13.720 24.709 28.631 1.00 0.00 O -HETATM 2933 H1 HOH A 978 13.881 25.145 29.468 1.00 0.00 H -HETATM 2934 H2 HOH A 978 13.184 25.330 28.137 1.00 0.00 H -HETATM 2935 O HOH A 979 14.694 14.173 20.834 1.00 0.00 O -HETATM 2936 H1 HOH A 979 13.885 13.767 20.522 1.00 0.00 H -HETATM 2937 H2 HOH A 979 14.651 14.094 21.787 1.00 0.00 H -HETATM 2938 O HOH A 980 13.711 2.691 3.447 1.00 0.00 O -HETATM 2939 H1 HOH A 980 13.934 2.209 2.650 1.00 0.00 H -HETATM 2940 H2 HOH A 980 13.116 2.109 3.920 1.00 0.00 H -HETATM 2941 O HOH A 981 14.779 3.304 7.826 1.00 0.00 O -HETATM 2942 H1 HOH A 981 14.379 3.998 7.301 1.00 0.00 H -HETATM 2943 H2 HOH A 981 15.005 3.729 8.653 1.00 0.00 H -HETATM 2944 O HOH A 982 25.863 5.160 29.660 1.00 0.00 O -HETATM 2945 H1 HOH A 982 25.255 4.945 30.368 1.00 0.00 H -HETATM 2946 H2 HOH A 982 26.008 4.329 29.208 1.00 0.00 H -HETATM 2947 O HOH A 983 28.610 11.802 11.629 1.00 0.00 O -HETATM 2948 H1 HOH A 983 28.055 12.295 12.234 1.00 0.00 H -HETATM 2949 H2 HOH A 983 28.944 12.461 11.020 1.00 0.00 H -HETATM 2950 O HOH A 984 11.187 3.313 9.413 1.00 0.00 O -HETATM 2951 H1 HOH A 984 11.956 2.759 9.279 1.00 0.00 H -HETATM 2952 H2 HOH A 984 10.463 2.697 9.521 1.00 0.00 H -HETATM 2953 O HOH A 985 19.330 4.623 25.126 1.00 0.00 O -HETATM 2954 H1 HOH A 985 19.832 5.295 25.588 1.00 0.00 H -HETATM 2955 H2 HOH A 985 19.948 4.253 24.496 1.00 0.00 H -HETATM 2956 O HOH A 986 21.144 15.171 15.523 1.00 0.00 O -HETATM 2957 H1 HOH A 986 21.309 16.092 15.723 1.00 0.00 H -HETATM 2958 H2 HOH A 986 21.026 14.757 16.378 1.00 0.00 H -HETATM 2959 O HOH A 987 20.526 21.158 16.204 1.00 0.00 O -HETATM 2960 H1 HOH A 987 21.455 21.332 16.055 1.00 0.00 H -HETATM 2961 H2 HOH A 987 20.498 20.711 17.050 1.00 0.00 H -HETATM 2962 O HOH A 988 11.877 0.384 26.384 1.00 0.00 O -HETATM 2963 H1 HOH A 988 12.655 0.874 26.118 1.00 0.00 H -HETATM 2964 H2 HOH A 988 11.461 0.936 27.047 1.00 0.00 H -HETATM 2965 O HOH A 989 23.560 25.813 26.598 1.00 0.00 O -HETATM 2966 H1 HOH A 989 24.174 25.385 27.195 1.00 0.00 H -HETATM 2967 H2 HOH A 989 23.093 25.091 26.177 1.00 0.00 H -HETATM 2968 O HOH A 990 26.099 25.300 20.573 1.00 0.00 O -HETATM 2969 H1 HOH A 990 26.673 26.058 20.466 1.00 0.00 H -HETATM 2970 H2 HOH A 990 25.288 25.548 20.129 1.00 0.00 H -HETATM 2971 O HOH A 991 8.141 5.579 7.580 1.00 0.00 O -HETATM 2972 H1 HOH A 991 7.474 4.893 7.589 1.00 0.00 H -HETATM 2973 H2 HOH A 991 7.881 6.157 6.862 1.00 0.00 H -HETATM 2974 O HOH A 992 21.198 23.805 30.305 1.00 0.00 O -HETATM 2975 H1 HOH A 992 21.083 23.776 31.254 1.00 0.00 H -HETATM 2976 H2 HOH A 992 20.327 24.008 29.963 1.00 0.00 H -HETATM 2977 O HOH A 993 0.688 4.725 13.272 1.00 0.00 O -HETATM 2978 H1 HOH A 993 1.175 5.548 13.230 1.00 0.00 H -HETATM 2979 H2 HOH A 993 1.360 4.054 13.393 1.00 0.00 H -HETATM 2980 O HOH A 994 7.773 29.541 14.750 1.00 0.00 O -HETATM 2981 H1 HOH A 994 8.409 29.648 14.042 1.00 0.00 H -HETATM 2982 H2 HOH A 994 8.137 28.844 15.295 1.00 0.00 H -HETATM 2983 O HOH A 995 9.065 30.035 11.958 1.00 0.00 O -HETATM 2984 H1 HOH A 995 8.736 30.931 12.038 1.00 0.00 H -HETATM 2985 H2 HOH A 995 9.010 29.842 11.022 1.00 0.00 H -HETATM 2986 O HOH A 996 11.100 6.229 25.401 1.00 0.00 O -HETATM 2987 H1 HOH A 996 11.875 6.368 25.947 1.00 0.00 H -HETATM 2988 H2 HOH A 996 11.368 6.513 24.527 1.00 0.00 H -TER 2989 HOH A 996 -ENDMDL -END diff --git a/examples/peg_slater_isa/calc_energy_comps.py b/examples/peg_slater_isa/calc_energy_comps.py index 8066a28d9..95ebec340 100755 --- a/examples/peg_slater_isa/calc_energy_comps.py +++ b/examples/peg_slater_isa/calc_energy_comps.py @@ -9,6 +9,7 @@ import jax.numpy as jnp import dmff from dmff.api import Hamiltonian +from dmff.common import nblist import pickle import time @@ -21,67 +22,43 @@ H_AB = Hamiltonian(ff) H_A = Hamiltonian(ff) H_B = Hamiltonian(ff) - pme_generator_AB, \ - disp_generator_AB, \ - ex_generator_AB, \ - sr_es_generator_AB, \ - sr_pol_generator_AB, \ - sr_disp_generator_AB, \ - dhf_generator_AB, \ - dmp_es_generator_AB, \ - dmp_disp_generator_AB = H_AB.getGenerators() - pme_generator_A, \ - disp_generator_A, \ - ex_generator_A, \ - sr_es_generator_A, \ - sr_pol_generator_A, \ - sr_disp_generator_A, \ - dhf_generator_A, \ - dmp_es_generator_A, \ - dmp_disp_generator_A = H_A.getGenerators() - pme_generator_B, \ - disp_generator_B, \ - ex_generator_B, \ - sr_es_generator_B, \ - sr_pol_generator_B, \ - sr_disp_generator_B, \ - dhf_generator_B, \ - dmp_es_generator_B, \ - dmp_disp_generator_B = H_B.getGenerators() rc = 15 # get potential functions - potentials_AB = H_AB.createPotential(pdb_AB.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) - pot_pme_AB, \ - pot_disp_AB, \ - pot_ex_AB, \ - pot_sr_es_AB, \ - pot_sr_pol_AB, \ - pot_sr_disp_AB, \ - pot_dhf_AB, \ - pot_dmp_es_AB, \ - pot_dmp_disp_AB = potentials_AB - potentials_A = H_A.createPotential(pdb_A.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) - pot_pme_A, \ - pot_disp_A, \ - pot_ex_A, \ - pot_sr_es_A, \ - pot_sr_pol_A, \ - pot_sr_disp_A, \ - pot_dhf_A, \ - pot_dmp_es_A, \ - pot_dmp_disp_A = potentials_A - potentials_B = H_B.createPotential(pdb_B.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) - pot_pme_B, \ - pot_disp_B, \ - pot_ex_B, \ - pot_sr_es_B, \ - pot_sr_pol_B, \ - pot_sr_disp_B, \ - pot_dhf_B, \ - pot_dmp_es_B, \ - pot_dmp_disp_B = potentials_B + pots_AB = H_AB.createPotential(pdb_AB.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) + pot_pme_AB = pots_AB.dmff_potentials['ADMPPmeForce'] + pot_disp_AB = pots_AB.dmff_potentials['ADMPDispPmeForce'] + pot_ex_AB = pots_AB.dmff_potentials['SlaterExForce'] + pot_sr_es_AB = pots_AB.dmff_potentials['SlaterSrEsForce'] + pot_sr_pol_AB = pots_AB.dmff_potentials['SlaterSrPolForce'] + pot_sr_disp_AB = pots_AB.dmff_potentials['SlaterSrDispForce'] + pot_dhf_AB = pots_AB.dmff_potentials['SlaterDhfForce'] + pot_dmp_es_AB = pots_AB.dmff_potentials['QqTtDampingForce'] + pot_dmp_disp_AB = pots_AB.dmff_potentials['SlaterDampingForce'] + pots_A = H_A.createPotential(pdb_A.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) + pot_pme_A = pots_A.dmff_potentials['ADMPPmeForce'] + pot_disp_A = pots_A.dmff_potentials['ADMPDispPmeForce'] + pot_ex_A = pots_A.dmff_potentials['SlaterExForce'] + pot_sr_es_A = pots_A.dmff_potentials['SlaterSrEsForce'] + pot_sr_pol_A = pots_A.dmff_potentials['SlaterSrPolForce'] + pot_sr_disp_A = pots_A.dmff_potentials['SlaterSrDispForce'] + pot_dhf_A = pots_A.dmff_potentials['SlaterDhfForce'] + pot_dmp_es_A = pots_A.dmff_potentials['QqTtDampingForce'] + pot_dmp_disp_A = pots_A.dmff_potentials['SlaterDampingForce'] + pots_B = H_B.createPotential(pdb_B.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) + pot_pme_B = pots_B.dmff_potentials['ADMPPmeForce'] + pot_disp_B = pots_B.dmff_potentials['ADMPDispPmeForce'] + pot_ex_B = pots_B.dmff_potentials['SlaterExForce'] + pot_sr_es_B = pots_B.dmff_potentials['SlaterSrEsForce'] + pot_sr_pol_B = pots_B.dmff_potentials['SlaterSrPolForce'] + pot_sr_disp_B = pots_B.dmff_potentials['SlaterSrDispForce'] + pot_dhf_B = pots_B.dmff_potentials['SlaterDhfForce'] + pot_dmp_es_B = pots_B.dmff_potentials['QqTtDampingForce'] + pot_dmp_disp_B = pots_B.dmff_potentials['SlaterDampingForce'] + pme_generator_AB = H_AB.getGenerators()[0] + pme_generator_A = H_A.getGenerators()[0] + pme_generator_B = H_B.getGenerators()[0] pos_AB0 = jnp.array(pdb_AB.positions._value) * 10 n_atoms = len(pos_AB0) @@ -91,18 +68,23 @@ pos_B0 = jnp.array(pdb_AB.positions._value[n_atoms_A:n_atoms]) * 10 box = jnp.array(pdb_AB.topology.getPeriodicBoxVectors()._value) * 10 # nn list initial allocation - displacement_fn, shift_fn = jax_md.space.periodic_general(box, fractional_coordinates=False) - neighbor_list_fn = jax_md.partition.neighbor_list(displacement_fn, box, rc, 0, format=jax_md.partition.OrderedSparse) - nbr_AB = neighbor_list_fn.allocate(pos_AB0) - nbr_A = neighbor_list_fn.allocate(pos_A0) - nbr_B = neighbor_list_fn.allocate(pos_B0) - pairs_AB = np.array(nbr_AB.idx.T) - pairs_A = np.array(nbr_A.idx.T) - pairs_B = np.array(nbr_B.idx.T) + nbl_AB = nblist.NeighborList(box, rc) + nbl_AB.allocate(pos_AB0) + pairs_AB = nbl_AB.pairs + nbl_A = nblist.NeighborList(box, rc) + nbl_A.allocate(pos_A0) + pairs_A = nbl_A.pairs + nbl_B = nblist.NeighborList(box, rc) + nbl_B.allocate(pos_B0) + pairs_B = nbl_B.pairs + pairs_AB = pairs_AB[pairs_AB[:, 0] < pairs_AB[:, 1]] pairs_A = pairs_A[pairs_A[:, 0] < pairs_A[:, 1]] pairs_B = pairs_B[pairs_B[:, 0] < pairs_B[:, 1]] + + params = H_AB.getParameters() + # load data with open('data.pickle', 'rb') as ifile: data = pickle.load(ifile) @@ -133,66 +115,67 @@ ##################### # exchange repulsion ##################### - E_ex_AB = pot_ex_AB(pos_AB, box, pairs_AB, ex_generator_AB.params) - E_ex_A = pot_ex_A(pos_A, box, pairs_A, ex_generator_AB.params) - E_ex_B = pot_ex_B(pos_B, box, pairs_B, ex_generator_AB.params) + E_ex_AB = pot_ex_AB(pos_AB, box, pairs_AB, params) + E_ex_A = pot_ex_A(pos_A, box, pairs_A, params) + E_ex_B = pot_ex_B(pos_B, box, pairs_B, params) E_ex = E_ex_AB - E_ex_A - E_ex_B ####################### # electrostatic + pol ####################### - E_AB = pot_pme_AB(pos_AB, box, pairs_AB, pme_generator_AB.params) - E_A = pot_pme_A(pos_A, box, pairs_A, pme_generator_A.params) - E_B = pot_pme_B(pos_B, box, pairs_A, pme_generator_B.params) + E_AB = pot_pme_AB(pos_AB, box, pairs_AB, params) + E_A = pot_pme_A(pos_A, box, pairs_A, params) + E_B = pot_pme_B(pos_B, box, pairs_A, params) E_espol = E_AB - E_A - E_B # use induced dipole of monomers to compute electrostatic interaction U_ind_AB = jnp.vstack((pme_generator_A.pme_force.U_ind, pme_generator_B.pme_force.U_ind)) - params = pme_generator_AB.params + params_pme = params['ADMPPmeForce'] map_atypes = pme_generator_AB.map_atomtype - Q_local = params['Q_local'][map_atypes] - pol = params['pol'][map_atypes] - tholes = params['tholes'][map_atypes] + map_poltypes = pme_generator_AB.map_poltype + Q_local = params_pme['Q_local'][map_atypes] + pol = params_pme['pol'][map_poltypes] + tholes = params_pme['tholes'][map_poltypes] pme_force = pme_generator_AB.pme_force - E_AB_nonpol = pme_force.energy_fn(pos_AB, box, pairs_AB, Q_local, U_ind_AB, pol, tholes, params['mScales'], params['pScales'], params['dScales']) + E_AB_nonpol = pme_force.energy_fn(pos_AB, box, pairs_AB, Q_local, U_ind_AB, pol, tholes, params_pme['mScales'], params_pme['pScales'], params_pme['dScales']) E_es = E_AB_nonpol - E_A - E_B - E_dmp_es = pot_dmp_es_AB(pos_AB, box, pairs_AB, dmp_es_generator_AB.params) \ - - pot_dmp_es_A(pos_A, box, pairs_A, dmp_es_generator_A.params) \ - - pot_dmp_es_B(pos_B, box, pairs_B, dmp_es_generator_B.params) - E_sr_es = pot_sr_es_AB(pos_AB, box, pairs_AB, sr_es_generator_AB.params) \ - - pot_sr_es_A(pos_A, box, pairs_A, sr_es_generator_AB.params) \ - - pot_sr_es_B(pos_B, box, pairs_B, sr_es_generator_AB.params) + E_dmp_es = pot_dmp_es_AB(pos_AB, box, pairs_AB, params) \ + - pot_dmp_es_A(pos_A, box, pairs_A, params) \ + - pot_dmp_es_B(pos_B, box, pairs_B, params) + E_sr_es = pot_sr_es_AB(pos_AB, box, pairs_AB, params) \ + - pot_sr_es_A(pos_A, box, pairs_A, params) \ + - pot_sr_es_B(pos_B, box, pairs_B, params) ################################### # polarization (induction) energy ################################### E_pol = E_espol - E_es - E_sr_pol = pot_sr_pol_AB(pos_AB, box, pairs_AB, sr_pol_generator_AB.params) \ - - pot_sr_pol_A(pos_A, box, pairs_A, sr_pol_generator_AB.params) \ - - pot_sr_pol_B(pos_B, box, pairs_B, sr_pol_generator_AB.params) + E_sr_pol = pot_sr_pol_AB(pos_AB, box, pairs_AB, params) \ + - pot_sr_pol_A(pos_A, box, pairs_A, params) \ + - pot_sr_pol_B(pos_B, box, pairs_B, params) ############# # dispersion ############# - E_AB_disp = pot_disp_AB(pos_AB, box, pairs_AB, disp_generator_AB.params) - E_A_disp = pot_disp_A(pos_A, box, pairs_A, disp_generator_AB.params) - E_B_disp = pot_disp_B(pos_B, box, pairs_B, disp_generator_AB.params) + E_AB_disp = pot_disp_AB(pos_AB, box, pairs_AB, params) + E_A_disp = pot_disp_A(pos_A, box, pairs_A, params) + E_B_disp = pot_disp_B(pos_B, box, pairs_B, params) E_disp = E_AB_disp - E_A_disp - E_B_disp - E_dmp_disp = pot_dmp_disp_AB(pos_AB, box, pairs_AB, dmp_disp_generator_AB.params) \ - - pot_dmp_disp_A(pos_A, box, pairs_A, dmp_disp_generator_A.params) \ - - pot_dmp_disp_B(pos_B, box, pairs_B, dmp_disp_generator_B.params) - E_sr_disp = pot_sr_disp_AB(pos_AB, box, pairs_AB, sr_disp_generator_AB.params) \ - - pot_sr_disp_A(pos_A, box, pairs_A, sr_disp_generator_AB.params) \ - - pot_sr_disp_B(pos_B, box, pairs_B, sr_disp_generator_AB.params) + E_dmp_disp = pot_dmp_disp_AB(pos_AB, box, pairs_AB, params) \ + - pot_dmp_disp_A(pos_A, box, pairs_A, params) \ + - pot_dmp_disp_B(pos_B, box, pairs_B, params) + E_sr_disp = pot_sr_disp_AB(pos_AB, box, pairs_AB, params) \ + - pot_sr_disp_A(pos_A, box, pairs_A, params) \ + - pot_sr_disp_B(pos_B, box, pairs_B, params) ########### # dhf ########### - E_AB_dhf = pot_dhf_AB(pos_AB, box, pairs_AB, dhf_generator_AB.params) - E_A_dhf = pot_dhf_A(pos_A, box, pairs_A, dhf_generator_AB.params) - E_B_dhf = pot_dhf_B(pos_B, box, pairs_B, dhf_generator_AB.params) + E_AB_dhf = pot_dhf_AB(pos_AB, box, pairs_AB, params) + E_A_dhf = pot_dhf_A(pos_A, box, pairs_A, params) + E_B_dhf = pot_dhf_B(pos_B, box, pairs_B, params) E_dhf = E_AB_dhf - E_A_dhf - E_B_dhf # total energy diff --git a/examples/peg_slater_isa/check.py b/examples/peg_slater_isa/check.py index fab2cda47..2c2eaebee 100755 --- a/examples/peg_slater_isa/check.py +++ b/examples/peg_slater_isa/check.py @@ -10,10 +10,11 @@ import jax.numpy as jnp import dmff from dmff.api import Hamiltonian +from dmff.common import nblist import pickle import time from jax import value_and_grad, jit -import optax +# import optax if __name__ == '__main__': @@ -21,71 +22,48 @@ pdb_AB = PDBFile('peg2_dimer.pdb') pdb_A = PDBFile('peg2.pdb') pdb_B = PDBFile('peg2.pdb') - param_file = 'params.0.pickle' + param_file = 'params.1.pickle' H_AB = Hamiltonian(ff) H_A = Hamiltonian(ff) H_B = Hamiltonian(ff) - pme_generator_AB, \ - disp_generator_AB, \ - ex_generator_AB, \ - sr_es_generator_AB, \ - sr_pol_generator_AB, \ - sr_disp_generator_AB, \ - dhf_generator_AB, \ - dmp_es_generator_AB, \ - dmp_disp_generator_AB = H_AB.getGenerators() - pme_generator_A, \ - disp_generator_A, \ - ex_generator_A, \ - sr_es_generator_A, \ - sr_pol_generator_A, \ - sr_disp_generator_A, \ - dhf_generator_A, \ - dmp_es_generator_A, \ - dmp_disp_generator_A = H_A.getGenerators() - pme_generator_B, \ - disp_generator_B, \ - ex_generator_B, \ - sr_es_generator_B, \ - sr_pol_generator_B, \ - sr_disp_generator_B, \ - dhf_generator_B, \ - dmp_es_generator_B, \ - dmp_disp_generator_B = H_B.getGenerators() rc = 15 # get potential functions - potentials_AB = H_AB.createPotential(pdb_AB.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) - pot_pme_AB, \ - pot_disp_AB, \ - pot_ex_AB, \ - pot_sr_es_AB, \ - pot_sr_pol_AB, \ - pot_sr_disp_AB, \ - pot_dhf_AB, \ - pot_dmp_es_AB, \ - pot_dmp_disp_AB = potentials_AB - potentials_A = H_A.createPotential(pdb_A.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) - pot_pme_A, \ - pot_disp_A, \ - pot_ex_A, \ - pot_sr_es_A, \ - pot_sr_pol_A, \ - pot_sr_disp_A, \ - pot_dhf_A, \ - pot_dmp_es_A, \ - pot_dmp_disp_A = potentials_A - potentials_B = H_B.createPotential(pdb_B.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) - pot_pme_B, \ - pot_disp_B, \ - pot_ex_B, \ - pot_sr_es_B, \ - pot_sr_pol_B, \ - pot_sr_disp_B, \ - pot_dhf_B, \ - pot_dmp_es_B, \ - pot_dmp_disp_B = potentials_B + pots_AB = H_AB.createPotential(pdb_AB.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) + pot_pme_AB = pots_AB.dmff_potentials['ADMPPmeForce'] + pot_disp_AB = pots_AB.dmff_potentials['ADMPDispPmeForce'] + pot_ex_AB = pots_AB.dmff_potentials['SlaterExForce'] + pot_sr_es_AB = pots_AB.dmff_potentials['SlaterSrEsForce'] + pot_sr_pol_AB = pots_AB.dmff_potentials['SlaterSrPolForce'] + pot_sr_disp_AB = pots_AB.dmff_potentials['SlaterSrDispForce'] + pot_dhf_AB = pots_AB.dmff_potentials['SlaterDhfForce'] + pot_dmp_es_AB = pots_AB.dmff_potentials['QqTtDampingForce'] + pot_dmp_disp_AB = pots_AB.dmff_potentials['SlaterDampingForce'] + pots_A = H_A.createPotential(pdb_A.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) + pot_pme_A = pots_A.dmff_potentials['ADMPPmeForce'] + pot_disp_A = pots_A.dmff_potentials['ADMPDispPmeForce'] + pot_ex_A = pots_A.dmff_potentials['SlaterExForce'] + pot_sr_es_A = pots_A.dmff_potentials['SlaterSrEsForce'] + pot_sr_pol_A = pots_A.dmff_potentials['SlaterSrPolForce'] + pot_sr_disp_A = pots_A.dmff_potentials['SlaterSrDispForce'] + pot_dhf_A = pots_A.dmff_potentials['SlaterDhfForce'] + pot_dmp_es_A = pots_A.dmff_potentials['QqTtDampingForce'] + pot_dmp_disp_A = pots_A.dmff_potentials['SlaterDampingForce'] + pots_B = H_B.createPotential(pdb_B.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) + pot_pme_B = pots_B.dmff_potentials['ADMPPmeForce'] + pot_disp_B = pots_B.dmff_potentials['ADMPDispPmeForce'] + pot_ex_B = pots_B.dmff_potentials['SlaterExForce'] + pot_sr_es_B = pots_B.dmff_potentials['SlaterSrEsForce'] + pot_sr_pol_B = pots_B.dmff_potentials['SlaterSrPolForce'] + pot_sr_disp_B = pots_B.dmff_potentials['SlaterSrDispForce'] + pot_dhf_B = pots_B.dmff_potentials['SlaterDhfForce'] + pot_dmp_es_B = pots_B.dmff_potentials['QqTtDampingForce'] + pot_dmp_disp_B = pots_B.dmff_potentials['SlaterDampingForce'] + + pme_generator_AB = H_AB.getGenerators()[0] + pme_generator_A = H_A.getGenerators()[0] + pme_generator_B = H_B.getGenerators()[0] # init positions used to set up neighbor list pos_AB0 = jnp.array(pdb_AB.positions._value) * 10 @@ -97,19 +75,20 @@ box = jnp.array(pdb_AB.topology.getPeriodicBoxVectors()._value) * 10 # nn list initial allocation - displacement_fn, shift_fn = jax_md.space.periodic_general(box, fractional_coordinates=False) - neighbor_list_fn = jax_md.partition.neighbor_list(displacement_fn, box, rc, 0, format=jax_md.partition.OrderedSparse) - nbr_AB = neighbor_list_fn.allocate(pos_AB0) - nbr_A = neighbor_list_fn.allocate(pos_A0) - nbr_B = neighbor_list_fn.allocate(pos_B0) - pairs_AB = np.array(nbr_AB.idx.T) - pairs_A = np.array(nbr_A.idx.T) - pairs_B = np.array(nbr_B.idx.T) + nbl_AB = nblist.NeighborList(box, rc) + nbl_AB.allocate(pos_AB0) + pairs_AB = nbl_AB.pairs + nbl_A = nblist.NeighborList(box, rc) + nbl_A.allocate(pos_A0) + pairs_A = nbl_A.pairs + nbl_B = nblist.NeighborList(box, rc) + nbl_B.allocate(pos_B0) + pairs_B = nbl_B.pairs + pairs_AB = pairs_AB[pairs_AB[:, 0] < pairs_AB[:, 1]] pairs_A = pairs_A[pairs_A[:, 0] < pairs_A[:, 1]] pairs_B = pairs_B[pairs_B[:, 0] < pairs_B[:, 1]] - # construct total force field params comps = ['ex', 'es', 'pol', 'disp', 'dhf', 'tot'] # load parameters @@ -150,6 +129,16 @@ for k in ['B', 'C6', 'C8', 'C10', 'mScales']: params_disp[k] = params[k] + paramtree = {} + paramtree['ADMPPmeForce'] = params_espol + paramtree['ADMPDispPmeForce'] = params_disp + paramtree['SlaterExForce'] = params_ex + paramtree['SlaterSrEsForce'] = params_sr_es + paramtree['SlaterSrPolForce'] = params_sr_pol + paramtree['SlaterSrDispForce'] = params_sr_disp + paramtree['SlaterDhfForce'] = params_dhf + paramtree['QqTtDampingForce'] = params_dmp_es + paramtree['SlaterDampingForce'] = params_dmp_disp # load data with open('data.pickle', 'rb') as ifile: @@ -184,66 +173,67 @@ ##################### # exchange repulsion ##################### - E_ex_AB = pot_ex_AB(pos_AB, box, pairs_AB, params_ex) - E_ex_A = pot_ex_A(pos_A, box, pairs_A, params_ex) - E_ex_B = pot_ex_B(pos_B, box, pairs_B, params_ex) + E_ex_AB = pot_ex_AB(pos_AB, box, pairs_AB, paramtree) + E_ex_A = pot_ex_A(pos_A, box, pairs_A, paramtree) + E_ex_B = pot_ex_B(pos_B, box, pairs_B, paramtree) E_ex = E_ex_AB - E_ex_A - E_ex_B - ####################### - # electrostatic + pol - ####################### - E_AB = pot_pme_AB(pos_AB, box, pairs_AB, params_espol) - E_A = pot_pme_A(pos_A, box, pairs_A, params_espol) - E_B = pot_pme_B(pos_B, box, pairs_A, params_espol) + # ####################### + # # electrostatic + pol + # ####################### + E_AB = pot_pme_AB(pos_AB, box, pairs_AB, paramtree) + E_A = pot_pme_A(pos_A, box, pairs_A, paramtree) + E_B = pot_pme_B(pos_B, box, pairs_A, paramtree) E_espol = E_AB - E_A - E_B # use induced dipole of monomers to compute electrostatic interaction U_ind_AB = jnp.vstack((pme_generator_A.pme_force.U_ind, pme_generator_B.pme_force.U_ind)) - params = params_espol + params = paramtree['ADMPPmeForce'] map_atypes = pme_generator_AB.map_atomtype + map_poltype = pme_generator_AB.map_poltype Q_local = params['Q_local'][map_atypes] - pol = params['pol'][map_atypes] - tholes = params['tholes'][map_atypes] + pol = params['pol'][map_poltype] + tholes = params['tholes'][map_poltype] pme_force = pme_generator_AB.pme_force E_AB_nonpol = pme_force.energy_fn(pos_AB, box, pairs_AB, Q_local, U_ind_AB, pol, tholes, params['mScales'], params['pScales'], params['dScales']) E_es = E_AB_nonpol - E_A - E_B - E_dmp_es = pot_dmp_es_AB(pos_AB, box, pairs_AB, params_dmp_es) \ - - pot_dmp_es_A(pos_A, box, pairs_A, params_dmp_es) \ - - pot_dmp_es_B(pos_B, box, pairs_B, params_dmp_es) - E_sr_es = pot_sr_es_AB(pos_AB, box, pairs_AB, params_sr_es) \ - - pot_sr_es_A(pos_A, box, pairs_A, params_sr_es) \ - - pot_sr_es_B(pos_B, box, pairs_B, params_sr_es) + E_dmp_es = pot_dmp_es_AB(pos_AB, box, pairs_AB, paramtree) \ + - pot_dmp_es_A(pos_A, box, pairs_A, paramtree) \ + - pot_dmp_es_B(pos_B, box, pairs_B, paramtree) + E_sr_es = pot_sr_es_AB(pos_AB, box, pairs_AB, paramtree) \ + - pot_sr_es_A(pos_A, box, pairs_A, paramtree) \ + - pot_sr_es_B(pos_B, box, pairs_B, paramtree) ################################### # polarization (induction) energy ################################### E_pol = E_espol - E_es - E_sr_pol = pot_sr_pol_AB(pos_AB, box, pairs_AB, params_sr_pol) \ - - pot_sr_pol_A(pos_A, box, pairs_A, params_sr_pol) \ - - pot_sr_pol_B(pos_B, box, pairs_B, params_sr_pol) + E_sr_pol = pot_sr_pol_AB(pos_AB, box, pairs_AB, paramtree) \ + - pot_sr_pol_A(pos_A, box, pairs_A, paramtree) \ + - pot_sr_pol_B(pos_B, box, pairs_B, paramtree) ############# # dispersion ############# - E_AB_disp = pot_disp_AB(pos_AB, box, pairs_AB, params_disp) - E_A_disp = pot_disp_A(pos_A, box, pairs_A, params_disp) - E_B_disp = pot_disp_B(pos_B, box, pairs_B, params_disp) + E_AB_disp = pot_disp_AB(pos_AB, box, pairs_AB, paramtree) + E_A_disp = pot_disp_A(pos_A, box, pairs_A, paramtree) + E_B_disp = pot_disp_B(pos_B, box, pairs_B, paramtree) E_disp = E_AB_disp - E_A_disp - E_B_disp - E_dmp_disp = pot_dmp_disp_AB(pos_AB, box, pairs_AB, params_dmp_disp) \ - - pot_dmp_disp_A(pos_A, box, pairs_A, params_dmp_disp) \ - - pot_dmp_disp_B(pos_B, box, pairs_B, params_dmp_disp) - E_sr_disp = pot_sr_disp_AB(pos_AB, box, pairs_AB, params_sr_disp) \ - - pot_sr_disp_A(pos_A, box, pairs_A, params_sr_disp) \ - - pot_sr_disp_B(pos_B, box, pairs_B, params_sr_disp) + E_dmp_disp = pot_dmp_disp_AB(pos_AB, box, pairs_AB, paramtree) \ + - pot_dmp_disp_A(pos_A, box, pairs_A, paramtree) \ + - pot_dmp_disp_B(pos_B, box, pairs_B, paramtree) + E_sr_disp = pot_sr_disp_AB(pos_AB, box, pairs_AB, paramtree) \ + - pot_sr_disp_A(pos_A, box, pairs_A, paramtree) \ + - pot_sr_disp_B(pos_B, box, pairs_B, paramtree) ########### # dhf ########### - E_AB_dhf = pot_dhf_AB(pos_AB, box, pairs_AB, params_dhf) - E_A_dhf = pot_dhf_A(pos_A, box, pairs_A, params_dhf) - E_B_dhf = pot_dhf_B(pos_B, box, pairs_B, params_dhf) + E_AB_dhf = pot_dhf_AB(pos_AB, box, pairs_AB, paramtree) + E_A_dhf = pot_dhf_A(pos_A, box, pairs_A, paramtree) + E_B_dhf = pot_dhf_B(pos_B, box, pairs_B, paramtree) E_dhf = E_AB_dhf - E_A_dhf - E_B_dhf # total energy diff --git a/examples/peg_slater_isa/fit.py b/examples/peg_slater_isa/fit.py index d5b5bccb8..e053fda62 100755 --- a/examples/peg_slater_isa/fit.py +++ b/examples/peg_slater_isa/fit.py @@ -10,6 +10,7 @@ import jax.numpy as jnp import dmff from dmff.api import Hamiltonian +from dmff.common import nblist import pickle import time from jax import value_and_grad, jit @@ -17,7 +18,7 @@ if __name__ == '__main__': - restart = 'params.0.pickle' # None + restart = 'params.1.pickle' # None ff = 'forcefield.xml' pdb_AB = PDBFile('peg2_dimer.pdb') pdb_A = PDBFile('peg2.pdb') @@ -56,36 +57,36 @@ rc = 15 # get potential functions - potentials_AB = H_AB.createPotential(pdb_AB.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) - pot_pme_AB, \ - pot_disp_AB, \ - pot_ex_AB, \ - pot_sr_es_AB, \ - pot_sr_pol_AB, \ - pot_sr_disp_AB, \ - pot_dhf_AB, \ - pot_dmp_es_AB, \ - pot_dmp_disp_AB = potentials_AB - potentials_A = H_A.createPotential(pdb_A.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) - pot_pme_A, \ - pot_disp_A, \ - pot_ex_A, \ - pot_sr_es_A, \ - pot_sr_pol_A, \ - pot_sr_disp_A, \ - pot_dhf_A, \ - pot_dmp_es_A, \ - pot_dmp_disp_A = potentials_A - potentials_B = H_B.createPotential(pdb_B.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) - pot_pme_B, \ - pot_disp_B, \ - pot_ex_B, \ - pot_sr_es_B, \ - pot_sr_pol_B, \ - pot_sr_disp_B, \ - pot_dhf_B, \ - pot_dmp_es_B, \ - pot_dmp_disp_B = potentials_B + pots_AB = H_AB.createPotential(pdb_AB.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) + pot_pme_AB = pots_AB.dmff_potentials['ADMPPmeForce'] + pot_disp_AB = pots_AB.dmff_potentials['ADMPDispPmeForce'] + pot_ex_AB = pots_AB.dmff_potentials['SlaterExForce'] + pot_sr_es_AB = pots_AB.dmff_potentials['SlaterSrEsForce'] + pot_sr_pol_AB = pots_AB.dmff_potentials['SlaterSrPolForce'] + pot_sr_disp_AB = pots_AB.dmff_potentials['SlaterSrDispForce'] + pot_dhf_AB = pots_AB.dmff_potentials['SlaterDhfForce'] + pot_dmp_es_AB = pots_AB.dmff_potentials['QqTtDampingForce'] + pot_dmp_disp_AB = pots_AB.dmff_potentials['SlaterDampingForce'] + pots_A = H_A.createPotential(pdb_A.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) + pot_pme_A = pots_A.dmff_potentials['ADMPPmeForce'] + pot_disp_A = pots_A.dmff_potentials['ADMPDispPmeForce'] + pot_ex_A = pots_A.dmff_potentials['SlaterExForce'] + pot_sr_es_A = pots_A.dmff_potentials['SlaterSrEsForce'] + pot_sr_pol_A = pots_A.dmff_potentials['SlaterSrPolForce'] + pot_sr_disp_A = pots_A.dmff_potentials['SlaterSrDispForce'] + pot_dhf_A = pots_A.dmff_potentials['SlaterDhfForce'] + pot_dmp_es_A = pots_A.dmff_potentials['QqTtDampingForce'] + pot_dmp_disp_A = pots_A.dmff_potentials['SlaterDampingForce'] + pots_B = H_B.createPotential(pdb_B.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) + pot_pme_B = pots_B.dmff_potentials['ADMPPmeForce'] + pot_disp_B = pots_B.dmff_potentials['ADMPDispPmeForce'] + pot_ex_B = pots_B.dmff_potentials['SlaterExForce'] + pot_sr_es_B = pots_B.dmff_potentials['SlaterSrEsForce'] + pot_sr_pol_B = pots_B.dmff_potentials['SlaterSrPolForce'] + pot_sr_disp_B = pots_B.dmff_potentials['SlaterSrDispForce'] + pot_dhf_B = pots_B.dmff_potentials['SlaterDhfForce'] + pot_dmp_es_B = pots_B.dmff_potentials['QqTtDampingForce'] + pot_dmp_disp_B = pots_B.dmff_potentials['SlaterDampingForce'] pos_AB0 = jnp.array(pdb_AB.positions._value) * 10 n_atoms = len(pos_AB0) @@ -95,48 +96,53 @@ pos_B0 = jnp.array(pdb_AB.positions._value[n_atoms_A:n_atoms]) * 10 box = jnp.array(pdb_AB.topology.getPeriodicBoxVectors()._value) * 10 # nn list initial allocation - displacement_fn, shift_fn = jax_md.space.periodic_general(box, fractional_coordinates=False) - neighbor_list_fn = jax_md.partition.neighbor_list(displacement_fn, box, rc, 0, format=jax_md.partition.OrderedSparse) - nbr_AB = neighbor_list_fn.allocate(pos_AB0) - nbr_A = neighbor_list_fn.allocate(pos_A0) - nbr_B = neighbor_list_fn.allocate(pos_B0) - pairs_AB = np.array(nbr_AB.idx.T) - pairs_A = np.array(nbr_A.idx.T) - pairs_B = np.array(nbr_B.idx.T) + nbl_AB = nblist.NeighborList(box, rc) + nbl_AB.allocate(pos_AB0) + pairs_AB = nbl_AB.pairs + nbl_A = nblist.NeighborList(box, rc) + nbl_A.allocate(pos_A0) + pairs_A = nbl_A.pairs + nbl_B = nblist.NeighborList(box, rc) + nbl_B.allocate(pos_B0) + pairs_B = nbl_B.pairs + pairs_AB = pairs_AB[pairs_AB[:, 0] < pairs_AB[:, 1]] + pairs_A = pairs_A[pairs_A[:, 0] < pairs_A[:, 1]] + pairs_B = pairs_B[pairs_B[:, 0] < pairs_B[:, 1]] + params0 = H_AB.getParameters() # construct total force field params comps = ['ex', 'es', 'pol', 'disp', 'dhf', 'tot'] weights_comps = jnp.array([0.001, 0.001, 0.001, 0.001, 0.001, 1.0]) if restart is None: params = {} - sr_generators = { - 'ex': ex_generator_AB, - 'es': sr_es_generator_AB, - 'pol': sr_pol_generator_AB, - 'disp': sr_disp_generator_AB, - 'dhf': dhf_generator_AB, + sr_forces = { + 'ex': 'SlaterExForce', + 'es': 'SlaterSrEsForce', + 'pol': 'SlaterSrPolForce', + 'disp': 'SlaterSrDispForce', + 'dhf': 'SlaterDhfForce', } - for k in pme_generator_AB.params: - params[k] = pme_generator_AB.params[k] - for k in disp_generator_AB.params: - params[k] = disp_generator_AB.params[k] + for k in params0['ADMPPmeForce']: + params[k] = params0['ADMPPmeForce'][k] + for k in params0['ADMPDispPmeForce']: + params[k] = params0['ADMPDispPmeForce'][k] for c in comps: if c == 'tot': continue - gen = sr_generators[c] - for k in gen.params: + force = sr_forces[c] + for k in params0[sr_forces[c]]: if k == 'A': - params['A_'+c] = gen.params[k] + params['A_'+c] = params0[sr_forces[c]][k] else: - params[k] = gen.params[k] + params[k] = params0[sr_forces[c]][k] # a random initialization of A for c in comps: if c == 'tot': continue params['A_'+c] = jnp.array(np.random.random(params['A_'+c].shape)) # specify charges for es damping - params['Q'] = dmp_es_generator_AB.params['Q'] + params['Q'] = params0['QqTtDampingForce']['Q'] else: with open(restart, 'rb') as ifile: params = pickle.load(ifile) @@ -188,6 +194,14 @@ def MSELoss(params, scan_res): params_dmp_disp['C6'] = params['C6'] params_dmp_disp['C8'] = params['C8'] params_dmp_disp['C10'] = params['C10'] + p = {} + p['SlaterExForce'] = params_ex + p['SlaterSrEsForce'] = params_sr_es + p['SlaterSrPolForce'] = params_sr_pol + p['SlaterSrDispForce'] = params_sr_disp + p['SlaterDhfForce'] = params_dhf + p['QqTtDampingForce'] = params_dmp_es + p['SlaterDampingForce'] = params_dmp_disp # calculate each points, only the short range and damping components for ipt in range(npts): @@ -199,44 +213,44 @@ def MSELoss(params, scan_res): ##################### # exchange repulsion ##################### - E_ex_AB = pot_ex_AB(pos_AB, box, pairs_AB, params_ex) - E_ex_A = pot_ex_A(pos_A, box, pairs_A, params_ex) - E_ex_B = pot_ex_B(pos_B, box, pairs_B, params_ex) + E_ex_AB = pot_ex_AB(pos_AB, box, pairs_AB, p) + E_ex_A = pot_ex_A(pos_A, box, pairs_A, p) + E_ex_B = pot_ex_B(pos_B, box, pairs_B, p) E_ex = E_ex_AB - E_ex_A - E_ex_B ####################### # electrostatic + pol ####################### - E_dmp_es = pot_dmp_es_AB(pos_AB, box, pairs_AB, params_dmp_es) \ - - pot_dmp_es_A(pos_A, box, pairs_A, params_dmp_es) \ - - pot_dmp_es_B(pos_B, box, pairs_B, params_dmp_es) - E_sr_es = pot_sr_es_AB(pos_AB, box, pairs_AB, params_sr_es) \ - - pot_sr_es_A(pos_A, box, pairs_A, params_sr_es) \ - - pot_sr_es_B(pos_B, box, pairs_B, params_sr_es) + E_dmp_es = pot_dmp_es_AB(pos_AB, box, pairs_AB, p) \ + - pot_dmp_es_A(pos_A, box, pairs_A, p) \ + - pot_dmp_es_B(pos_B, box, pairs_B, p) + E_sr_es = pot_sr_es_AB(pos_AB, box, pairs_AB, p) \ + - pot_sr_es_A(pos_A, box, pairs_A, p) \ + - pot_sr_es_B(pos_B, box, pairs_B, p) ################################### # polarization (induction) energy ################################### - E_sr_pol = pot_sr_pol_AB(pos_AB, box, pairs_AB, params_sr_pol) \ - - pot_sr_pol_A(pos_A, box, pairs_A, params_sr_pol) \ - - pot_sr_pol_B(pos_B, box, pairs_B, params_sr_pol) + E_sr_pol = pot_sr_pol_AB(pos_AB, box, pairs_AB, p) \ + - pot_sr_pol_A(pos_A, box, pairs_A, p) \ + - pot_sr_pol_B(pos_B, box, pairs_B, p) ############# # dispersion ############# - E_dmp_disp = pot_dmp_disp_AB(pos_AB, box, pairs_AB, params_dmp_disp) \ - - pot_dmp_disp_A(pos_A, box, pairs_A, params_dmp_disp) \ - - pot_dmp_disp_B(pos_B, box, pairs_B, params_dmp_disp) - E_sr_disp = pot_sr_disp_AB(pos_AB, box, pairs_AB, params_sr_disp) \ - - pot_sr_disp_A(pos_A, box, pairs_A, params_sr_disp) \ - - pot_sr_disp_B(pos_B, box, pairs_B, params_sr_disp) + E_dmp_disp = pot_dmp_disp_AB(pos_AB, box, pairs_AB, p) \ + - pot_dmp_disp_A(pos_A, box, pairs_A, p) \ + - pot_dmp_disp_B(pos_B, box, pairs_B, p) + E_sr_disp = pot_sr_disp_AB(pos_AB, box, pairs_AB, p) \ + - pot_sr_disp_A(pos_A, box, pairs_A, p) \ + - pot_sr_disp_B(pos_B, box, pairs_B, p) ########### # dhf ########### - E_AB_dhf = pot_dhf_AB(pos_AB, box, pairs_AB, params_dhf) - E_A_dhf = pot_dhf_A(pos_A, box, pairs_A, params_dhf) - E_B_dhf = pot_dhf_B(pos_B, box, pairs_B, params_dhf) + E_AB_dhf = pot_dhf_AB(pos_AB, box, pairs_AB, p) + E_A_dhf = pot_dhf_A(pos_A, box, pairs_A, p) + E_B_dhf = pot_dhf_B(pos_B, box, pairs_B, p) E_dhf = E_AB_dhf - E_A_dhf - E_B_dhf energies['ex'] = energies['ex'].at[ipt].set(E_ex) diff --git a/examples/peg_slater_isa/params.0.pickle b/examples/peg_slater_isa/params.1.pickle similarity index 89% rename from examples/peg_slater_isa/params.0.pickle rename to examples/peg_slater_isa/params.1.pickle index c6e9cd939a3777501bb26eb553f8c69c8779ea34..55b54736e347ed391b6a09eb2b7e7149b3fb38a0 100644 GIT binary patch delta 43 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zo;#~)Mg74G`;MNZ$#Zs1zm++CdvyA&>Pu?<_)+W5WgNY-@wqAL`3yQs^*ooRk)+_Ir*f^Kj4$i6VEyzqbKkhOfRIc5LgD>ZdVKS{lFq|$zN zeuNsidYO9n#xK-+wMS^O*3Y+}$?O;zw;ozhPkB4`Tiri(Qe&APER8=evF&8`o`=UU zbck65H}XmFAID}n3opr{lZD5HECyf;Nuord=y(3xfG03KDN4PP^pq_5i1aiIeo5ja ziQj>L9Q{rRU`|m%{VUaTJF?c+~b^Yecb_oAtC;La5zTdNy-Q&NQ#9%33*mPW*1I7{ytzEhBTKl F{t1BU(6|5q literal 0 HcmV?d00001 diff --git a/examples/peg_slater_isa/remove_lr.py b/examples/peg_slater_isa/remove_lr.py index 125ab83e1..c571cc9b7 100755 --- a/examples/peg_slater_isa/remove_lr.py +++ b/examples/peg_slater_isa/remove_lr.py @@ -9,6 +9,7 @@ import jax.numpy as jnp import dmff from dmff.api import Hamiltonian +from dmff.common import nblist import pickle import time @@ -52,36 +53,36 @@ rc = 15 # get potential functions - potentials_AB = H_AB.createPotential(pdb_AB.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) - pot_pme_AB, \ - pot_disp_AB, \ - pot_ex_AB, \ - pot_sr_es_AB, \ - pot_sr_pol_AB, \ - pot_sr_disp_AB, \ - pot_dhf_AB, \ - pot_dmp_es_AB, \ - pot_dmp_disp_AB = potentials_AB - potentials_A = H_A.createPotential(pdb_A.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) - pot_pme_A, \ - pot_disp_A, \ - pot_ex_A, \ - pot_sr_es_A, \ - pot_sr_pol_A, \ - pot_sr_disp_A, \ - pot_dhf_A, \ - pot_dmp_es_A, \ - pot_dmp_disp_A = potentials_A - potentials_B = H_B.createPotential(pdb_B.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) - pot_pme_B, \ - pot_disp_B, \ - pot_ex_B, \ - pot_sr_es_B, \ - pot_sr_pol_B, \ - pot_sr_disp_B, \ - pot_dhf_B, \ - pot_dmp_es_B, \ - pot_dmp_disp_B = potentials_B + pots_AB = H_AB.createPotential(pdb_AB.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) + pot_pme_AB = pots_AB.dmff_potentials['ADMPPmeForce'] + pot_disp_AB = pots_AB.dmff_potentials['ADMPDispPmeForce'] + pot_ex_AB = pots_AB.dmff_potentials['SlaterExForce'] + pot_sr_es_AB = pots_AB.dmff_potentials['SlaterSrEsForce'] + pot_sr_pol_AB = pots_AB.dmff_potentials['SlaterSrPolForce'] + pot_sr_disp_AB = pots_AB.dmff_potentials['SlaterSrDispForce'] + pot_dhf_AB = pots_AB.dmff_potentials['SlaterDhfForce'] + pot_dmp_es_AB = pots_AB.dmff_potentials['QqTtDampingForce'] + pot_dmp_disp_AB = pots_AB.dmff_potentials['SlaterDampingForce'] + pots_A = H_A.createPotential(pdb_A.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) + pot_pme_A = pots_A.dmff_potentials['ADMPPmeForce'] + pot_disp_A = pots_A.dmff_potentials['ADMPDispPmeForce'] + pot_ex_A = pots_A.dmff_potentials['SlaterExForce'] + pot_sr_es_A = pots_A.dmff_potentials['SlaterSrEsForce'] + pot_sr_pol_A = pots_A.dmff_potentials['SlaterSrPolForce'] + pot_sr_disp_A = pots_A.dmff_potentials['SlaterSrDispForce'] + pot_dhf_A = pots_A.dmff_potentials['SlaterDhfForce'] + pot_dmp_es_A = pots_A.dmff_potentials['QqTtDampingForce'] + pot_dmp_disp_A = pots_A.dmff_potentials['SlaterDampingForce'] + pots_B = H_B.createPotential(pdb_B.topology, nonbondedCutoff=rc*angstrom, nonbondedMethod=CutoffPeriodic, ethresh=1e-4) + pot_pme_B = pots_B.dmff_potentials['ADMPPmeForce'] + pot_disp_B = pots_B.dmff_potentials['ADMPDispPmeForce'] + pot_ex_B = pots_B.dmff_potentials['SlaterExForce'] + pot_sr_es_B = pots_B.dmff_potentials['SlaterSrEsForce'] + pot_sr_pol_B = pots_B.dmff_potentials['SlaterSrPolForce'] + pot_sr_disp_B = pots_B.dmff_potentials['SlaterSrDispForce'] + pot_dhf_B = pots_B.dmff_potentials['SlaterDhfForce'] + pot_dmp_es_B = pots_B.dmff_potentials['QqTtDampingForce'] + pot_dmp_disp_B = pots_B.dmff_potentials['SlaterDampingForce'] pos_AB0 = jnp.array(pdb_AB.positions._value) * 10 n_atoms = len(pos_AB0) @@ -91,18 +92,22 @@ pos_B0 = jnp.array(pdb_AB.positions._value[n_atoms_A:n_atoms]) * 10 box = jnp.array(pdb_AB.topology.getPeriodicBoxVectors()._value) * 10 # nn list initial allocation - displacement_fn, shift_fn = jax_md.space.periodic_general(box, fractional_coordinates=False) - neighbor_list_fn = jax_md.partition.neighbor_list(displacement_fn, box, rc, 0, format=jax_md.partition.OrderedSparse) - nbr_AB = neighbor_list_fn.allocate(pos_AB0) - nbr_A = neighbor_list_fn.allocate(pos_A0) - nbr_B = neighbor_list_fn.allocate(pos_B0) - pairs_AB = np.array(nbr_AB.idx.T) - pairs_A = np.array(nbr_A.idx.T) - pairs_B = np.array(nbr_B.idx.T) + nbl_AB = nblist.NeighborList(box, rc) + nbl_AB.allocate(pos_AB0) + pairs_AB = nbl_AB.pairs + nbl_A = nblist.NeighborList(box, rc) + nbl_A.allocate(pos_A0) + pairs_A = nbl_A.pairs + nbl_B = nblist.NeighborList(box, rc) + nbl_B.allocate(pos_B0) + pairs_B = nbl_B.pairs + pairs_AB = pairs_AB[pairs_AB[:, 0] < pairs_AB[:, 1]] pairs_A = pairs_A[pairs_A[:, 0] < pairs_A[:, 1]] pairs_B = pairs_B[pairs_B[:, 0] < pairs_B[:, 1]] + + params = H_AB.getParameters() # load data with open('data.pickle', 'rb') as ifile: data = pickle.load(ifile) @@ -147,20 +152,21 @@ ####################### # electrostatic + pol ####################### - E_AB = pot_pme_AB(pos_AB, box, pairs_AB, pme_generator_AB.params) - E_A = pot_pme_A(pos_A, box, pairs_A, pme_generator_A.params) - E_B = pot_pme_B(pos_B, box, pairs_A, pme_generator_B.params) + E_AB = pot_pme_AB(pos_AB, box, pairs_AB, params) + E_A = pot_pme_A(pos_A, box, pairs_A, params) + E_B = pot_pme_B(pos_B, box, pairs_A, params) E_espol = E_AB - E_A - E_B # use induced dipole of monomers to compute electrostatic interaction U_ind_AB = jnp.vstack((pme_generator_A.pme_force.U_ind, pme_generator_B.pme_force.U_ind)) - params = pme_generator_AB.params + params_pme = params['ADMPPmeForce'] map_atypes = pme_generator_AB.map_atomtype - Q_local = params['Q_local'][map_atypes] - pol = params['pol'][map_atypes] - tholes = params['tholes'][map_atypes] + map_poltypes = pme_generator_AB.map_poltype + Q_local = params_pme['Q_local'][map_atypes] + pol = params_pme['pol'][map_poltypes] + tholes = params_pme['tholes'][map_poltypes] pme_force = pme_generator_AB.pme_force - E_AB_nonpol = pme_force.energy_fn(pos_AB, box, pairs_AB, Q_local, U_ind_AB, pol, tholes, params['mScales'], params['pScales'], params['dScales']) + E_AB_nonpol = pme_force.energy_fn(pos_AB, box, pairs_AB, Q_local, U_ind_AB, pol, tholes, params_pme['mScales'], params_pme['pScales'], params_pme['dScales']) E_es = E_AB_nonpol - E_A - E_B # E_dmp_es = pot_dmp_es_AB(pos_AB, box, pairs_AB, dmp_es_generator_AB.params) \ # - pot_dmp_es_A(pos_A, box, pairs_A, dmp_es_generator_A.params) \ @@ -182,9 +188,9 @@ ############# # dispersion ############# - E_AB_disp = pot_disp_AB(pos_AB, box, pairs_AB, disp_generator_AB.params) - E_A_disp = pot_disp_A(pos_A, box, pairs_A, disp_generator_AB.params) - E_B_disp = pot_disp_B(pos_B, box, pairs_B, disp_generator_AB.params) + E_AB_disp = pot_disp_AB(pos_AB, box, pairs_AB, params) + E_A_disp = pot_disp_A(pos_A, box, pairs_A, params) + E_B_disp = pot_disp_B(pos_B, box, pairs_B, params) E_disp = E_AB_disp - E_A_disp - E_B_disp # E_dmp_disp = pot_dmp_disp_AB(pos_AB, box, pairs_AB, dmp_disp_generator_AB.params) \ # - pot_dmp_disp_A(pos_A, box, pairs_A, dmp_disp_generator_A.params) \ diff --git a/examples/water_1024/mpidwater.xml b/examples/water_1024/mpidwater.xml deleted file mode 100644 index 4d0c677b8..000000000 --- a/examples/water_1024/mpidwater.xml +++ /dev/null @@ -1,46 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/examples/water_1024/ref_out b/examples/water_1024/ref_out deleted file mode 100644 index d47bf8938..000000000 --- a/examples/water_1024/ref_out +++ /dev/null @@ -1,6 +0,0 @@ -Electrostatic Energy (kJ/mol) --133.75 -Dispersion Energy (kJ/mol) -54660.043 -Tang-Tonnies Damping (kJ/mol) -221523.0 diff --git a/examples/water_1024/run.py b/examples/water_1024/run.py deleted file mode 100755 index ccb4a3945..000000000 --- a/examples/water_1024/run.py +++ /dev/null @@ -1,136 +0,0 @@ -#!/usr/bin/env python -import sys -from pathlib import Path -admp_path = Path(__file__).parent.parent.parent -sys.path.append(str(admp_path)) -import numpy as np -import jax.numpy as jnp -from jax import grad, value_and_grad -from jax_md import partition, space -from dmff.admp.multipole import convert_cart2harm -from dmff.admp.pme import ADMPPmeForce -from dmff.admp.disp_pme import ADMPDispPmeForce -from dmff.admp.pairwise import generate_pairwise_interaction, TT_damping_qq_c6_kernel -from dmff.admp.parser import * - - -# below is the validation code -if __name__ == '__main__': - pdb = 'waterbox_31ang.pdb' - xml = 'mpidwater.xml' - pdbinfo = read_pdb(pdb) - serials = pdbinfo['serials'] - names = pdbinfo['names'] - resNames = pdbinfo['resNames'] - resSeqs = pdbinfo['resSeqs'] - positions = pdbinfo['positions'] - box = pdbinfo['box'] # a, b, c, α, β, γ - charges = pdbinfo['charges'] - positions = jnp.asarray(positions) - lx, ly, lz, _, _, _ = box - box = jnp.eye(3)*jnp.array([lx, ly, lz]) - - mScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - pScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - dScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - - rc = 4 # in Angstrom - ethresh = 1e-4 - - n_atoms = len(serials) - - atomTemplate, residueTemplate = read_xml(xml) - atomDicts, residueDicts = init_residues(serials, names, resNames, resSeqs, positions, charges, atomTemplate, residueTemplate) - - Q = np.vstack( - [(atom.c0, atom.dX*10, atom.dY*10, atom.dZ*10, atom.qXX*300, atom.qYY*300, atom.qZZ*300, atom.qXY*300, atom.qXZ*300, atom.qYZ*300) for atom in atomDicts.values()] - ) - Q = jnp.array(Q) - Q_local = convert_cart2harm(Q, 2) - axis_type = np.array( - [atom.axisType for atom in atomDicts.values()] - ) - axis_indices = np.vstack( - [atom.axis_indices for atom in atomDicts.values()] - ) - covalent_map = assemble_covalent(residueDicts, n_atoms) - - - lmax = 2 - pmax = 10 - - # construct the C list - c_list = np.zeros((3, n_atoms)) - a_list = np.zeros(n_atoms) - q_list = np.zeros(n_atoms) - b_list = np.zeros(n_atoms) - nmol=int(n_atoms/3) - for i in range(nmol): - a = i*3 - b = i*3+1 - c = i*3+2 - # dispersion coeff - c_list[0][a]=37.19677405 - c_list[0][b]=7.6111103 - c_list[0][c]=7.6111103 - c_list[1][a]=85.26810658 - c_list[1][b]=11.90220148 - c_list[1][c]=11.90220148 - c_list[2][a]=134.44874488 - c_list[2][b]=15.05074749 - c_list[2][c]=15.05074749 - # q - q_list[a] = -0.741706 - q_list[b] = 0.370853 - q_list[c] = 0.370853 - # b, Bohr^-1 - b_list[a] = 2.00095977 - b_list[b] = 1.999519942 - b_list[c] = 1.999519942 - # a, Hartree - a_list[a] = 458.3777 - a_list[b] = 0.0317 - a_list[c] = 0.0317 - - # Finish data preparation - # ------------------------------------------------------------------------------------- - # parameters should be ready: - # geometric variables: positions, box - # atomic parameters: Q_local, c_list - # topological parameters: covalent_map, mScales, pScales, dScales - # general force field setting parameters: rc, ethresh, lmax, pmax - - - # get neighbor list using jax_md - displacement_fn, shift_fn = space.periodic_general(box, fractional_coordinates=False) - neighbor_list_fn = partition.neighbor_list(displacement_fn, box, rc, 0, format=partition.OrderedSparse) - nbr = neighbor_list_fn.allocate(positions) - pairs = nbr.idx.T - - # electrostatic - pme_force = ADMPPmeForce(box, axis_type, axis_indices, covalent_map, rc, ethresh, lmax) - pme_force.update_env('kappa', 0.657065221219616) - E, F = pme_force.get_forces(positions, box, pairs, Q_local, mScales) - print('Electrostatic Energy (kJ/mol)') - # E = pme_force.get_energy(positions, box, pairs, Q_local, mScales, pScales, dScales) - E, F = pme_force.get_forces(positions, box, pairs, Q_local, mScales) - print(E) - - - # dispersion - disp_pme_force = ADMPDispPmeForce(box, covalent_map, rc, ethresh, pmax) - disp_pme_force.update_env('kappa', 0.657065221219616) - E, F = disp_pme_force.get_forces(positions, box, pairs, c_list.T, mScales) - print('Dispersion Energy (kJ/mol)') - # E = disp_pme_force.get_energy(positions, box, pairs, c_list.T, mScales) - E, F = disp_pme_force.get_forces(positions, box, pairs, c_list.T, mScales) - print(E) - - - # short range damping - TT_damping_qq_c6 = value_and_grad(generate_pairwise_interaction(TT_damping_qq_c6_kernel, covalent_map, static_args={})) - TT_damping_qq_c6(positions, box, pairs, mScales, a_list, b_list, q_list, c_list[0]) - print('Tang-Tonnies Damping (kJ/mol)') - E, F = TT_damping_qq_c6(positions, box, pairs, mScales, a_list, b_list, q_list, c_list[0]) - print(E) - diff --git a/examples/water_1024/water1024.pdb b/examples/water_1024/water1024.pdb deleted file mode 100644 index 61123b49d..000000000 --- a/examples/water_1024/water1024.pdb +++ /dev/null @@ -1,3075 +0,0 @@ -REMARK testcase for ADMP forcefield -CRYST1 50.000 50.000 50.000 90.00 90.00 90.00 P 1 1 -HETATM 1 O HOH A 1 6.151 10.912 26.734 1.00 0.00 O -HETATM 2 H1 HOH A 1 5.478 11.372 26.233 1.00 0.00 H -HETATM 3 H2 HOH A 1 6.773 11.592 26.985 1.00 0.00 H -HETATM 4 O HOH A 2 12.550 2.171 44.888 1.00 0.00 O -HETATM 5 H1 HOH A 2 13.046 2.984 44.792 1.00 0.00 H -HETATM 6 H2 HOH A 2 12.159 2.229 45.758 1.00 0.00 H -HETATM 7 O HOH A 3 46.148 27.324 43.627 1.00 0.00 O -HETATM 8 H1 HOH A 3 46.403 28.072 44.167 1.00 0.00 H -HETATM 9 H2 HOH A 3 45.334 27.011 44.017 1.00 0.00 H -HETATM 10 O HOH A 4 40.594 22.790 34.698 1.00 0.00 O -HETATM 11 H1 HOH A 4 40.164 21.938 34.615 1.00 0.00 H -HETATM 12 H2 HOH A 4 39.930 23.359 35.082 1.00 0.00 H -HETATM 13 O HOH A 5 33.118 26.837 14.565 1.00 0.00 O -HETATM 14 H1 HOH A 5 33.572 26.369 15.267 1.00 0.00 H -HETATM 15 H2 HOH A 5 32.245 26.450 14.543 1.00 0.00 H -HETATM 16 O HOH A 6 40.034 31.573 47.251 1.00 0.00 O -HETATM 17 H1 HOH A 6 39.640 32.286 47.755 1.00 0.00 H -HETATM 18 H2 HOH A 6 39.677 31.674 46.371 1.00 0.00 H -HETATM 19 O HOH A 7 49.815 10.339 6.098 1.00 0.00 O -HETATM 20 H1 HOH A 7 49.912 11.183 6.540 1.00 0.00 H -HETATM 21 H2 HOH A 7 49.116 9.895 6.574 1.00 0.00 H -HETATM 22 O HOH A 8 10.855 9.466 36.213 1.00 0.00 O -HETATM 23 H1 HOH A 8 11.018 9.388 35.273 1.00 0.00 H -HETATM 24 H2 HOH A 8 9.916 9.319 36.308 1.00 0.00 H -HETATM 25 O HOH A 9 21.272 43.663 40.433 1.00 0.00 O -HETATM 26 H1 HOH A 9 21.139 43.690 41.380 1.00 0.00 H -HETATM 27 H2 HOH A 9 21.984 43.038 40.307 1.00 0.00 H -HETATM 28 O HOH A 10 35.753 44.780 38.645 1.00 0.00 O -HETATM 29 H1 HOH A 10 36.224 45.549 38.967 1.00 0.00 H -HETATM 30 H2 HOH A 10 34.836 45.047 38.630 1.00 0.00 H -HETATM 31 O HOH A 11 29.889 39.528 9.239 1.00 0.00 O -HETATM 32 H1 HOH A 11 29.181 39.592 8.598 1.00 0.00 H -HETATM 33 H2 HOH A 11 30.536 40.168 8.948 1.00 0.00 H -HETATM 34 O HOH A 12 21.616 29.638 45.881 1.00 0.00 O -HETATM 35 H1 HOH A 12 21.943 29.335 46.728 1.00 0.00 H -HETATM 36 H2 HOH A 12 20.739 29.971 46.065 1.00 0.00 H -HETATM 37 O HOH A 13 0.005 29.640 36.910 1.00 0.00 O -HETATM 38 H1 HOH A 13 0.000 30.328 37.575 1.00 0.00 H -HETATM 39 H2 HOH A 13 0.692 29.899 36.299 1.00 0.00 H -HETATM 40 O HOH A 14 2.764 43.853 42.732 1.00 0.00 O -HETATM 41 H1 HOH A 14 2.189 43.883 41.966 1.00 0.00 H -HETATM 42 H2 HOH A 14 2.986 44.766 42.902 1.00 0.00 H -HETATM 43 O HOH A 15 10.324 5.385 39.574 1.00 0.00 O -HETATM 44 H1 HOH A 15 9.508 5.129 40.005 1.00 0.00 H -HETATM 45 H2 HOH A 15 10.924 5.582 40.291 1.00 0.00 H -HETATM 46 O HOH A 16 16.091 35.659 5.421 1.00 0.00 O -HETATM 47 H1 HOH A 16 16.481 36.317 5.998 1.00 0.00 H -HETATM 48 H2 HOH A 16 15.967 36.111 4.588 1.00 0.00 H -HETATM 49 O HOH A 17 9.401 4.374 18.073 1.00 0.00 O -HETATM 50 H1 HOH A 17 8.784 3.933 17.489 1.00 0.00 H -HETATM 51 H2 HOH A 17 8.897 5.084 18.466 1.00 0.00 H -HETATM 52 O HOH A 18 20.255 44.908 19.573 1.00 0.00 O -HETATM 53 H1 HOH A 18 19.313 44.823 19.424 1.00 0.00 H -HETATM 54 H2 HOH A 18 20.537 44.034 19.838 1.00 0.00 H -HETATM 55 O HOH A 19 23.927 22.842 11.483 1.00 0.00 O -HETATM 56 H1 HOH A 19 23.610 23.507 12.095 1.00 0.00 H -HETATM 57 H2 HOH A 19 23.607 22.015 11.837 1.00 0.00 H -HETATM 58 O HOH A 20 43.629 25.630 31.651 1.00 0.00 O -HETATM 59 H1 HOH A 20 42.714 25.635 31.933 1.00 0.00 H -HETATM 60 H2 HOH A 20 44.088 26.146 32.311 1.00 0.00 H -HETATM 61 O HOH A 21 26.278 18.996 46.617 1.00 0.00 O -HETATM 62 H1 HOH A 21 25.644 19.703 46.737 1.00 0.00 H -HETATM 63 H2 HOH A 21 26.687 18.890 47.474 1.00 0.00 H -HETATM 64 O HOH A 22 43.578 0.881 26.370 1.00 0.00 O -HETATM 65 H1 HOH A 22 44.087 0.335 25.770 1.00 0.00 H -HETATM 66 H2 HOH A 22 42.697 0.890 26.001 1.00 0.00 H -HETATM 67 O HOH A 23 11.967 11.477 29.754 1.00 0.00 O -HETATM 68 H1 HOH A 23 11.838 12.395 29.516 1.00 0.00 H -HETATM 69 H2 HOH A 23 12.899 11.407 29.951 1.00 0.00 H -HETATM 70 O HOH A 24 0.851 35.755 36.667 1.00 0.00 O -HETATM 71 H1 HOH A 24 0.615 36.504 37.215 1.00 0.00 H -HETATM 72 H2 HOH A 24 1.803 35.794 36.602 1.00 0.00 H -HETATM 73 O HOH A 25 11.692 27.787 30.997 1.00 0.00 O -HETATM 74 H1 HOH A 25 11.485 28.635 30.604 1.00 0.00 H -HETATM 75 H2 HOH A 25 12.632 27.682 30.863 1.00 0.00 H -HETATM 76 O HOH A 26 8.295 17.260 23.637 1.00 0.00 O -HETATM 77 H1 HOH A 26 8.099 18.090 23.202 1.00 0.00 H -HETATM 78 H2 HOH A 26 7.453 16.958 23.972 1.00 0.00 H -HETATM 79 O HOH A 27 33.921 30.567 29.637 1.00 0.00 O -HETATM 80 H1 HOH A 27 33.946 31.514 29.496 1.00 0.00 H -HETATM 81 H2 HOH A 27 34.212 30.449 30.539 1.00 0.00 H -HETATM 82 O HOH A 28 41.329 36.813 18.771 1.00 0.00 O -HETATM 83 H1 HOH A 28 40.808 37.425 19.292 1.00 0.00 H -HETATM 84 H2 HOH A 28 42.076 37.328 18.471 1.00 0.00 H -HETATM 85 O HOH A 29 25.788 31.230 47.843 1.00 0.00 O -HETATM 86 H1 HOH A 29 26.400 30.669 48.319 1.00 0.00 H -HETATM 87 H2 HOH A 29 25.489 31.866 48.491 1.00 0.00 H -HETATM 88 O HOH A 30 26.887 29.994 38.981 1.00 0.00 O -HETATM 89 H1 HOH A 30 26.729 30.693 38.347 1.00 0.00 H -HETATM 90 H2 HOH A 30 26.048 29.872 39.422 1.00 0.00 H -HETATM 91 O HOH A 31 7.358 25.186 43.231 1.00 0.00 O -HETATM 92 H1 HOH A 31 7.137 26.106 43.372 1.00 0.00 H -HETATM 93 H2 HOH A 31 7.753 25.163 42.361 1.00 0.00 H -HETATM 94 O HOH A 32 48.233 28.815 26.308 1.00 0.00 O -HETATM 95 H1 HOH A 32 48.423 28.316 25.514 1.00 0.00 H -HETATM 96 H2 HOH A 32 48.407 28.206 27.023 1.00 0.00 H -HETATM 97 O HOH A 33 25.978 36.217 33.090 1.00 0.00 O -HETATM 98 H1 HOH A 33 26.211 35.656 32.351 1.00 0.00 H -HETATM 99 H2 HOH A 33 25.729 37.049 32.692 1.00 0.00 H -HETATM 100 O HOH A 34 1.073 18.333 3.389 1.00 0.00 O -HETATM 101 H1 HOH A 34 0.154 18.074 3.325 1.00 0.00 H -HETATM 102 H2 HOH A 34 1.387 18.335 2.487 1.00 0.00 H -HETATM 103 O HOH A 35 7.602 35.488 9.012 1.00 0.00 O -HETATM 104 H1 HOH A 35 7.851 34.610 8.722 1.00 0.00 H -HETATM 105 H2 HOH A 35 8.397 35.848 9.402 1.00 0.00 H -HETATM 106 O HOH A 36 31.687 29.537 12.400 1.00 0.00 O -HETATM 107 H1 HOH A 36 31.758 28.881 11.706 1.00 0.00 H -HETATM 108 H2 HOH A 36 31.082 30.190 12.054 1.00 0.00 H -HETATM 109 O HOH A 37 14.022 21.951 29.138 1.00 0.00 O -HETATM 110 H1 HOH A 37 13.922 21.147 29.648 1.00 0.00 H -HETATM 111 H2 HOH A 37 14.825 22.349 29.468 1.00 0.00 H -HETATM 112 O HOH A 38 35.815 5.649 30.538 1.00 0.00 O -HETATM 113 H1 HOH A 38 36.250 6.023 29.772 1.00 0.00 H -HETATM 114 H2 HOH A 38 34.919 5.976 30.490 1.00 0.00 H -HETATM 115 O HOH A 39 44.368 44.723 32.156 1.00 0.00 O -HETATM 116 H1 HOH A 39 43.554 44.530 32.622 1.00 0.00 H -HETATM 117 H2 HOH A 39 45.050 44.300 32.676 1.00 0.00 H -HETATM 118 O HOH A 40 43.418 43.692 25.308 1.00 0.00 O -HETATM 119 H1 HOH A 40 44.162 43.092 25.246 1.00 0.00 H -HETATM 120 H2 HOH A 40 43.389 44.129 24.458 1.00 0.00 H -HETATM 121 O HOH A 41 28.443 14.096 33.492 1.00 0.00 O -HETATM 122 H1 HOH A 41 28.129 13.598 32.737 1.00 0.00 H -HETATM 123 H2 HOH A 41 27.660 14.266 34.012 1.00 0.00 H -HETATM 124 O HOH A 42 15.934 39.259 20.862 1.00 0.00 O -HETATM 125 H1 HOH A 42 15.922 39.625 19.978 1.00 0.00 H -HETATM 126 H2 HOH A 42 16.146 38.336 20.738 1.00 0.00 H -HETATM 127 O HOH A 43 42.310 26.848 34.686 1.00 0.00 O -HETATM 128 H1 HOH A 43 42.731 26.283 34.037 1.00 0.00 H -HETATM 129 H2 HOH A 43 41.395 26.885 34.416 1.00 0.00 H -HETATM 130 O HOH A 44 33.903 16.522 25.778 1.00 0.00 O -HETATM 131 H1 HOH A 44 33.166 15.932 25.622 1.00 0.00 H -HETATM 132 H2 HOH A 44 34.062 16.466 26.718 1.00 0.00 H -HETATM 133 O HOH A 45 39.033 46.458 47.207 1.00 0.00 O -HETATM 134 H1 HOH A 45 39.439 46.519 48.072 1.00 0.00 H -HETATM 135 H2 HOH A 45 38.569 45.623 47.217 1.00 0.00 H -HETATM 136 O HOH A 46 23.853 44.157 14.062 1.00 0.00 O -HETATM 137 H1 HOH A 46 24.799 44.213 14.202 1.00 0.00 H -HETATM 138 H2 HOH A 46 23.519 45.013 14.324 1.00 0.00 H -HETATM 139 O HOH A 47 46.585 4.433 35.865 1.00 0.00 O -HETATM 140 H1 HOH A 47 46.425 4.030 36.719 1.00 0.00 H -HETATM 141 H2 HOH A 47 47.334 5.009 36.007 1.00 0.00 H -HETATM 142 O HOH A 48 45.664 30.713 43.434 1.00 0.00 O -HETATM 143 H1 HOH A 48 44.799 30.998 43.141 1.00 0.00 H -HETATM 144 H2 HOH A 48 45.716 30.996 44.346 1.00 0.00 H -HETATM 145 O HOH A 49 34.836 5.637 38.867 1.00 0.00 O -HETATM 146 H1 HOH A 49 34.438 4.914 39.352 1.00 0.00 H -HETATM 147 H2 HOH A 49 35.669 5.794 39.308 1.00 0.00 H -HETATM 148 O HOH A 50 49.255 19.337 7.792 1.00 0.00 O -HETATM 149 H1 HOH A 50 49.979 18.747 7.581 1.00 0.00 H -HETATM 150 H2 HOH A 50 49.112 19.839 6.992 1.00 0.00 H -HETATM 151 O HOH A 51 30.520 22.550 17.927 1.00 0.00 O -HETATM 152 H1 HOH A 51 30.968 22.070 18.624 1.00 0.00 H -HETATM 153 H2 HOH A 51 30.412 23.434 18.273 1.00 0.00 H -HETATM 154 O HOH A 52 16.816 13.004 12.328 1.00 0.00 O -HETATM 155 H1 HOH A 52 17.246 13.854 12.419 1.00 0.00 H -HETATM 156 H2 HOH A 52 17.508 12.414 12.035 1.00 0.00 H -HETATM 157 O HOH A 53 42.152 33.922 16.020 1.00 0.00 O -HETATM 158 H1 HOH A 53 42.914 34.320 15.599 1.00 0.00 H -HETATM 159 H2 HOH A 53 41.516 34.632 16.089 1.00 0.00 H -HETATM 160 O HOH A 54 34.962 1.054 39.704 1.00 0.00 O -HETATM 161 H1 HOH A 54 34.870 0.411 40.407 1.00 0.00 H -HETATM 162 H2 HOH A 54 34.728 1.888 40.107 1.00 0.00 H -HETATM 163 O HOH A 55 4.852 39.350 42.155 1.00 0.00 O -HETATM 164 H1 HOH A 55 5.462 39.987 42.528 1.00 0.00 H -HETATM 165 H2 HOH A 55 4.131 39.311 42.780 1.00 0.00 H -HETATM 166 O HOH A 56 35.052 8.586 38.954 1.00 0.00 O -HETATM 167 H1 HOH A 56 34.984 8.724 38.009 1.00 0.00 H -HETATM 168 H2 HOH A 56 34.941 9.455 39.334 1.00 0.00 H -HETATM 169 O HOH A 57 23.302 13.812 8.923 1.00 0.00 O -HETATM 170 H1 HOH A 57 23.496 13.120 9.556 1.00 0.00 H -HETATM 171 H2 HOH A 57 23.795 14.569 9.234 1.00 0.00 H -HETATM 172 O HOH A 58 48.045 47.881 33.392 1.00 0.00 O -HETATM 173 H1 HOH A 58 48.827 47.469 33.024 1.00 0.00 H -HETATM 174 H2 HOH A 58 47.318 47.503 32.900 1.00 0.00 H -HETATM 175 O HOH A 59 47.963 47.365 38.718 1.00 0.00 O -HETATM 176 H1 HOH A 59 47.969 48.195 38.241 1.00 0.00 H -HETATM 177 H2 HOH A 59 47.689 46.717 38.072 1.00 0.00 H -HETATM 178 O HOH A 60 46.169 21.437 10.235 1.00 0.00 O -HETATM 179 H1 HOH A 60 46.467 21.817 9.409 1.00 0.00 H -HETATM 180 H2 HOH A 60 45.348 20.998 10.018 1.00 0.00 H -HETATM 181 O HOH A 61 27.218 32.487 26.197 1.00 0.00 O -HETATM 182 H1 HOH A 61 26.479 32.932 26.612 1.00 0.00 H -HETATM 183 H2 HOH A 61 27.982 32.772 26.694 1.00 0.00 H -HETATM 184 O HOH A 62 43.817 36.399 16.494 1.00 0.00 O -HETATM 185 H1 HOH A 62 43.957 35.778 17.209 1.00 0.00 H -HETATM 186 H2 HOH A 62 44.666 36.819 16.369 1.00 0.00 H -HETATM 187 O HOH A 63 10.054 12.231 43.611 1.00 0.00 O -HETATM 188 H1 HOH A 63 10.384 12.877 44.236 1.00 0.00 H -HETATM 189 H2 HOH A 63 9.198 11.978 43.953 1.00 0.00 H -HETATM 190 O HOH A 64 9.767 39.986 9.024 1.00 0.00 O -HETATM 191 H1 HOH A 64 9.274 40.803 9.103 1.00 0.00 H -HETATM 192 H2 HOH A 64 10.675 40.235 9.188 1.00 0.00 H -HETATM 193 O HOH A 65 27.980 33.009 22.732 1.00 0.00 O -HETATM 194 H1 HOH A 65 27.293 33.033 22.066 1.00 0.00 H -HETATM 195 H2 HOH A 65 28.552 33.743 22.516 1.00 0.00 H -HETATM 196 O HOH A 66 0.006 35.929 39.629 1.00 0.00 O -HETATM 197 H1 HOH A 66 0.274 36.792 39.946 1.00 0.00 H -HETATM 198 H2 HOH A 66 0.198 35.336 40.353 1.00 0.00 H -HETATM 199 O HOH A 67 43.754 5.879 33.391 1.00 0.00 O -HETATM 200 H1 HOH A 67 43.383 5.141 33.875 1.00 0.00 H -HETATM 201 H2 HOH A 67 43.226 6.631 33.654 1.00 0.00 H -HETATM 202 O HOH A 68 16.153 5.452 7.416 1.00 0.00 O -HETATM 203 H1 HOH A 68 15.998 5.819 8.287 1.00 0.00 H -HETATM 204 H2 HOH A 68 16.201 4.508 7.557 1.00 0.00 H -HETATM 205 O HOH A 69 6.157 37.365 7.820 1.00 0.00 O -HETATM 206 H1 HOH A 69 5.738 36.539 7.575 1.00 0.00 H -HETATM 207 H2 HOH A 69 6.201 37.864 7.006 1.00 0.00 H -HETATM 208 O HOH A 70 38.820 21.685 4.868 1.00 0.00 O -HETATM 209 H1 HOH A 70 39.706 21.536 4.536 1.00 0.00 H -HETATM 210 H2 HOH A 70 38.906 22.430 5.460 1.00 0.00 H -HETATM 211 O HOH A 71 39.752 4.314 34.768 1.00 0.00 O -HETATM 212 H1 HOH A 71 40.004 4.985 34.134 1.00 0.00 H -HETATM 213 H2 HOH A 71 40.069 3.495 34.393 1.00 0.00 H -HETATM 214 O HOH A 72 30.828 4.957 13.676 1.00 0.00 O -HETATM 215 H1 HOH A 72 30.521 4.100 13.973 1.00 0.00 H -HETATM 216 H2 HOH A 72 30.570 5.560 14.370 1.00 0.00 H -HETATM 217 O HOH A 73 11.951 36.221 14.674 1.00 0.00 O -HETATM 218 H1 HOH A 73 12.442 36.365 13.864 1.00 0.00 H -HETATM 219 H2 HOH A 73 12.520 35.666 15.204 1.00 0.00 H -HETATM 220 O HOH A 74 17.071 15.826 34.735 1.00 0.00 O -HETATM 221 H1 HOH A 74 17.590 15.040 34.906 1.00 0.00 H -HETATM 222 H2 HOH A 74 16.670 16.039 35.576 1.00 0.00 H -HETATM 223 O HOH A 75 4.308 9.229 33.467 1.00 0.00 O -HETATM 224 H1 HOH A 75 4.260 8.729 34.282 1.00 0.00 H -HETATM 225 H2 HOH A 75 5.209 9.546 33.431 1.00 0.00 H -HETATM 226 O HOH A 76 1.199 8.357 46.881 1.00 0.00 O -HETATM 227 H1 HOH A 76 1.402 8.042 47.762 1.00 0.00 H -HETATM 228 H2 HOH A 76 0.250 8.279 46.809 1.00 0.00 H -HETATM 229 O HOH A 77 17.732 48.670 27.048 1.00 0.00 O -HETATM 230 H1 HOH A 77 17.835 47.719 27.007 1.00 0.00 H -HETATM 231 H2 HOH A 77 17.883 48.968 26.153 1.00 0.00 H -HETATM 232 O HOH A 78 29.805 38.190 27.814 1.00 0.00 O -HETATM 233 H1 HOH A 78 28.966 38.650 27.818 1.00 0.00 H -HETATM 234 H2 HOH A 78 30.421 38.808 28.204 1.00 0.00 H -HETATM 235 O HOH A 79 21.317 23.625 29.134 1.00 0.00 O -HETATM 236 H1 HOH A 79 20.712 23.764 28.405 1.00 0.00 H -HETATM 237 H2 HOH A 79 20.924 24.093 29.867 1.00 0.00 H -HETATM 238 O HOH A 80 42.732 7.143 49.361 1.00 0.00 O -HETATM 239 H1 HOH A 80 42.541 7.515 48.500 1.00 0.00 H -HETATM 240 H2 HOH A 80 42.628 7.873 49.968 1.00 0.00 H -HETATM 241 O HOH A 81 16.255 5.466 38.637 1.00 0.00 O -HETATM 242 H1 HOH A 81 15.533 4.970 39.024 1.00 0.00 H -HETATM 243 H2 HOH A 81 16.744 4.824 38.127 1.00 0.00 H -HETATM 244 O HOH A 82 28.221 24.013 19.080 1.00 0.00 O -HETATM 245 H1 HOH A 82 27.291 24.099 18.870 1.00 0.00 H -HETATM 246 H2 HOH A 82 28.617 24.821 18.759 1.00 0.00 H -HETATM 247 O HOH A 83 9.793 26.257 39.436 1.00 0.00 O -HETATM 248 H1 HOH A 83 9.011 26.319 39.984 1.00 0.00 H -HETATM 249 H2 HOH A 83 9.850 27.106 39.001 1.00 0.00 H -HETATM 250 O HOH A 84 39.514 8.011 42.206 1.00 0.00 O -HETATM 251 H1 HOH A 84 40.130 8.591 42.655 1.00 0.00 H -HETATM 252 H2 HOH A 84 39.971 7.175 42.145 1.00 0.00 H -HETATM 253 O HOH A 85 17.844 2.939 46.079 1.00 0.00 O -HETATM 254 H1 HOH A 85 17.782 2.522 46.939 1.00 0.00 H -HETATM 255 H2 HOH A 85 17.727 2.225 45.455 1.00 0.00 H -HETATM 256 O HOH A 86 48.868 44.392 42.012 1.00 0.00 O -HETATM 257 H1 HOH A 86 48.161 44.921 42.382 1.00 0.00 H -HETATM 258 H2 HOH A 86 48.464 43.922 41.285 1.00 0.00 H -HETATM 259 O HOH A 87 29.407 25.249 43.329 1.00 0.00 O -HETATM 260 H1 HOH A 87 29.004 24.976 42.504 1.00 0.00 H -HETATM 261 H2 HOH A 87 29.695 24.435 43.738 1.00 0.00 H -HETATM 262 O HOH A 88 11.728 38.155 2.936 1.00 0.00 O -HETATM 263 H1 HOH A 88 11.152 38.841 2.599 1.00 0.00 H -HETATM 264 H2 HOH A 88 11.829 37.545 2.207 1.00 0.00 H -HETATM 265 O HOH A 89 42.251 38.405 24.935 1.00 0.00 O -HETATM 266 H1 HOH A 89 43.208 38.419 24.973 1.00 0.00 H -HETATM 267 H2 HOH A 89 41.971 38.828 25.744 1.00 0.00 H -HETATM 268 O HOH A 90 21.103 25.734 44.801 1.00 0.00 O -HETATM 269 H1 HOH A 90 21.103 25.320 43.938 1.00 0.00 H -HETATM 270 H2 HOH A 90 22.026 25.882 44.999 1.00 0.00 H -HETATM 271 O HOH A 91 0.427 32.871 38.868 1.00 0.00 O -HETATM 272 H1 HOH A 91 0.998 33.597 38.616 1.00 0.00 H -HETATM 273 H2 HOH A 91 0.003 32.604 38.054 1.00 0.00 H -HETATM 274 O HOH A 92 49.217 30.965 18.351 1.00 0.00 O -HETATM 275 H1 HOH A 92 49.378 30.404 17.592 1.00 0.00 H -HETATM 276 H2 HOH A 92 48.768 31.730 17.994 1.00 0.00 H -HETATM 277 O HOH A 93 25.706 7.944 23.915 1.00 0.00 O -HETATM 278 H1 HOH A 93 26.560 7.688 24.263 1.00 0.00 H -HETATM 279 H2 HOH A 93 25.078 7.409 24.397 1.00 0.00 H -HETATM 280 O HOH A 94 1.609 42.292 37.577 1.00 0.00 O -HETATM 281 H1 HOH A 94 1.026 41.831 38.181 1.00 0.00 H -HETATM 282 H2 HOH A 94 2.485 42.149 37.931 1.00 0.00 H -HETATM 283 O HOH A 95 20.995 43.565 32.784 1.00 0.00 O -HETATM 284 H1 HOH A 95 20.286 43.882 33.344 1.00 0.00 H -HETATM 285 H2 HOH A 95 21.431 42.892 33.304 1.00 0.00 H -HETATM 286 O HOH A 96 31.514 3.565 5.591 1.00 0.00 O -HETATM 287 H1 HOH A 96 31.494 4.522 5.578 1.00 0.00 H -HETATM 288 H2 HOH A 96 30.612 3.307 5.770 1.00 0.00 H -HETATM 289 O HOH A 97 38.892 31.994 3.332 1.00 0.00 O -HETATM 290 H1 HOH A 97 38.892 32.717 2.705 1.00 0.00 H -HETATM 291 H2 HOH A 97 39.718 31.540 3.178 1.00 0.00 H -HETATM 292 O HOH A 98 30.446 33.862 11.753 1.00 0.00 O -HETATM 293 H1 HOH A 98 31.336 34.106 11.499 1.00 0.00 H -HETATM 294 H2 HOH A 98 30.510 33.648 12.682 1.00 0.00 H -HETATM 295 O HOH A 99 20.091 47.050 42.681 1.00 0.00 O -HETATM 296 H1 HOH A 99 19.353 47.461 42.231 1.00 0.00 H -HETATM 297 H2 HOH A 99 20.324 46.305 42.130 1.00 0.00 H -HETATM 298 O HOH A 100 14.273 31.618 29.238 1.00 0.00 O -HETATM 299 H1 HOH A 100 14.599 30.727 29.116 1.00 0.00 H -HETATM 300 H2 HOH A 100 14.952 32.057 29.747 1.00 0.00 H -HETATM 301 O HOH A 101 38.422 40.348 29.570 1.00 0.00 O -HETATM 302 H1 HOH A 101 39.052 39.635 29.458 1.00 0.00 H -HETATM 303 H2 HOH A 101 38.951 41.143 29.548 1.00 0.00 H -HETATM 304 O HOH A 102 7.507 47.780 9.342 1.00 0.00 O -HETATM 305 H1 HOH A 102 7.159 48.577 8.942 1.00 0.00 H -HETATM 306 H2 HOH A 102 7.977 47.340 8.636 1.00 0.00 H -HETATM 307 O HOH A 103 16.880 25.590 41.072 1.00 0.00 O -HETATM 308 H1 HOH A 103 17.419 25.940 40.362 1.00 0.00 H -HETATM 309 H2 HOH A 103 16.080 25.293 40.644 1.00 0.00 H -HETATM 310 O HOH A 104 27.531 1.908 35.206 1.00 0.00 O -HETATM 311 H1 HOH A 104 28.133 2.044 35.938 1.00 0.00 H -HETATM 312 H2 HOH A 104 26.698 2.265 35.509 1.00 0.00 H -HETATM 313 O HOH A 105 18.598 9.178 45.643 1.00 0.00 O -HETATM 314 H1 HOH A 105 18.553 8.792 46.518 1.00 0.00 H -HETATM 315 H2 HOH A 105 19.004 10.033 45.776 1.00 0.00 H -HETATM 316 O HOH A 106 35.802 8.011 11.689 1.00 0.00 O -HETATM 317 H1 HOH A 106 36.071 8.630 12.368 1.00 0.00 H -HETATM 318 H2 HOH A 106 36.581 7.892 11.148 1.00 0.00 H -HETATM 319 O HOH A 107 5.967 41.290 20.414 1.00 0.00 O -HETATM 320 H1 HOH A 107 5.324 40.621 20.181 1.00 0.00 H -HETATM 321 H2 HOH A 107 5.910 41.935 19.712 1.00 0.00 H -HETATM 322 O HOH A 108 7.595 18.776 47.511 1.00 0.00 O -HETATM 323 H1 HOH A 108 7.337 19.119 48.367 1.00 0.00 H -HETATM 324 H2 HOH A 108 8.057 17.963 47.706 1.00 0.00 H -HETATM 325 O HOH A 109 27.414 33.262 9.719 1.00 0.00 O -HETATM 326 H1 HOH A 109 26.718 33.338 10.373 1.00 0.00 H -HETATM 327 H2 HOH A 109 27.732 32.366 9.808 1.00 0.00 H -HETATM 328 O HOH A 110 14.293 34.508 44.917 1.00 0.00 O -HETATM 329 H1 HOH A 110 13.783 33.838 44.461 1.00 0.00 H -HETATM 330 H2 HOH A 110 15.090 34.059 45.193 1.00 0.00 H -HETATM 331 O HOH A 111 4.375 30.138 15.856 1.00 0.00 O -HETATM 332 H1 HOH A 111 4.898 30.914 16.059 1.00 0.00 H -HETATM 333 H2 HOH A 111 4.968 29.567 15.372 1.00 0.00 H -HETATM 334 O HOH A 112 44.428 30.610 4.467 1.00 0.00 O -HETATM 335 H1 HOH A 112 44.480 30.632 3.511 1.00 0.00 H -HETATM 336 H2 HOH A 112 45.289 30.900 4.763 1.00 0.00 H -HETATM 337 O HOH A 113 46.672 22.349 36.545 1.00 0.00 O -HETATM 338 H1 HOH A 113 46.225 23.169 36.334 1.00 0.00 H -HETATM 339 H2 HOH A 113 47.272 22.206 35.815 1.00 0.00 H -HETATM 340 O HOH A 114 20.688 38.088 21.293 1.00 0.00 O -HETATM 341 H1 HOH A 114 21.467 37.833 20.799 1.00 0.00 H -HETATM 342 H2 HOH A 114 20.980 38.125 22.202 1.00 0.00 H -HETATM 343 O HOH A 115 14.919 39.637 48.870 1.00 0.00 O -HETATM 344 H1 HOH A 115 14.463 40.350 48.422 1.00 0.00 H -HETATM 345 H2 HOH A 115 15.575 39.338 48.244 1.00 0.00 H -HETATM 346 O HOH A 116 5.498 15.531 41.933 1.00 0.00 O -HETATM 347 H1 HOH A 116 4.944 15.058 42.554 1.00 0.00 H -HETATM 348 H2 HOH A 116 6.381 15.452 42.289 1.00 0.00 H -HETATM 349 O HOH A 117 11.622 13.254 49.280 1.00 0.00 O -HETATM 350 H1 HOH A 117 11.424 12.793 48.465 1.00 0.00 H -HETATM 351 H2 HOH A 117 10.790 13.642 49.546 1.00 0.00 H -HETATM 352 O HOH A 118 31.956 15.269 12.934 1.00 0.00 O -HETATM 353 H1 HOH A 118 32.097 14.348 13.151 1.00 0.00 H -HETATM 354 H2 HOH A 118 32.782 15.698 13.150 1.00 0.00 H -HETATM 355 O HOH A 119 22.286 23.872 39.145 1.00 0.00 O -HETATM 356 H1 HOH A 119 23.042 23.531 39.623 1.00 0.00 H -HETATM 357 H2 HOH A 119 22.522 23.782 38.223 1.00 0.00 H -HETATM 358 O HOH A 120 11.045 43.884 36.405 1.00 0.00 O -HETATM 359 H1 HOH A 120 11.107 43.563 37.305 1.00 0.00 H -HETATM 360 H2 HOH A 120 10.896 43.101 35.879 1.00 0.00 H -HETATM 361 O HOH A 121 22.992 7.941 1.949 1.00 0.00 O -HETATM 362 H1 HOH A 121 22.504 7.247 1.506 1.00 0.00 H -HETATM 363 H2 HOH A 121 22.578 8.751 1.655 1.00 0.00 H -HETATM 364 O HOH A 122 5.889 34.711 37.399 1.00 0.00 O -HETATM 365 H1 HOH A 122 5.072 34.218 37.478 1.00 0.00 H -HETATM 366 H2 HOH A 122 5.884 35.044 36.503 1.00 0.00 H -HETATM 367 O HOH A 123 47.497 36.247 46.703 1.00 0.00 O -HETATM 368 H1 HOH A 123 47.488 36.859 45.966 1.00 0.00 H -HETATM 369 H2 HOH A 123 47.618 35.388 46.302 1.00 0.00 H -HETATM 370 O HOH A 124 40.451 48.946 44.772 1.00 0.00 O -HETATM 371 H1 HOH A 124 41.223 49.293 44.325 1.00 0.00 H -HETATM 372 H2 HOH A 124 39.712 49.247 44.246 1.00 0.00 H -HETATM 373 O HOH A 125 16.433 42.097 39.528 1.00 0.00 O -HETATM 374 H1 HOH A 125 16.730 41.559 38.794 1.00 0.00 H -HETATM 375 H2 HOH A 125 16.062 41.473 40.149 1.00 0.00 H -HETATM 376 O HOH A 126 31.541 38.601 7.207 1.00 0.00 O -HETATM 377 H1 HOH A 126 32.086 38.464 6.431 1.00 0.00 H -HETATM 378 H2 HOH A 126 30.841 37.956 7.128 1.00 0.00 H -HETATM 379 O HOH A 127 0.612 37.295 6.270 1.00 0.00 O -HETATM 380 H1 HOH A 127 0.905 37.597 5.410 1.00 0.00 H -HETATM 381 H2 HOH A 127 0.055 38.000 6.596 1.00 0.00 H -HETATM 382 O HOH A 128 46.443 12.298 5.973 1.00 0.00 O -HETATM 383 H1 HOH A 128 46.958 12.424 6.770 1.00 0.00 H -HETATM 384 H2 HOH A 128 45.535 12.379 6.257 1.00 0.00 H -HETATM 385 O HOH A 129 47.549 23.231 47.613 1.00 0.00 O -HETATM 386 H1 HOH A 129 48.268 22.632 47.412 1.00 0.00 H -HETATM 387 H2 HOH A 129 47.188 23.469 46.760 1.00 0.00 H -HETATM 388 O HOH A 130 38.046 16.133 27.846 1.00 0.00 O -HETATM 389 H1 HOH A 130 38.703 16.784 28.091 1.00 0.00 H -HETATM 390 H2 HOH A 130 37.299 16.319 28.412 1.00 0.00 H -HETATM 391 O HOH A 131 21.243 24.954 15.010 1.00 0.00 O -HETATM 392 H1 HOH A 131 21.504 25.816 14.687 1.00 0.00 H -HETATM 393 H2 HOH A 131 21.727 24.336 14.464 1.00 0.00 H -HETATM 394 O HOH A 132 6.098 0.851 4.968 1.00 0.00 O -HETATM 395 H1 HOH A 132 5.664 0.005 5.081 1.00 0.00 H -HETATM 396 H2 HOH A 132 5.702 1.222 4.181 1.00 0.00 H -HETATM 397 O HOH A 133 35.004 49.306 48.884 1.00 0.00 O -HETATM 398 H1 HOH A 133 35.905 49.042 48.698 1.00 0.00 H -HETATM 399 H2 HOH A 133 34.818 49.995 48.249 1.00 0.00 H -HETATM 400 O HOH A 134 41.038 31.736 7.277 1.00 0.00 O -HETATM 401 H1 HOH A 134 41.633 32.058 7.954 1.00 0.00 H -HETATM 402 H2 HOH A 134 40.168 31.995 7.577 1.00 0.00 H -HETATM 403 O HOH A 135 26.669 36.906 6.867 1.00 0.00 O -HETATM 404 H1 HOH A 135 25.717 36.997 6.829 1.00 0.00 H -HETATM 405 H2 HOH A 135 26.855 36.108 6.376 1.00 0.00 H -HETATM 406 O HOH A 136 21.380 16.109 7.514 1.00 0.00 O -HETATM 407 H1 HOH A 136 22.215 15.786 7.852 1.00 0.00 H -HETATM 408 H2 HOH A 136 21.342 15.789 6.615 1.00 0.00 H -HETATM 409 O HOH A 137 46.839 3.073 42.554 1.00 0.00 O -HETATM 410 H1 HOH A 137 46.920 3.851 43.105 1.00 0.00 H -HETATM 411 H2 HOH A 137 47.730 2.734 42.481 1.00 0.00 H -HETATM 412 O HOH A 138 16.644 32.128 47.096 1.00 0.00 O -HETATM 413 H1 HOH A 138 15.724 32.210 47.349 1.00 0.00 H -HETATM 414 H2 HOH A 138 17.117 32.069 47.924 1.00 0.00 H -HETATM 415 O HOH A 139 16.403 48.566 28.807 1.00 0.00 O -HETATM 416 H1 HOH A 139 16.918 48.625 29.612 1.00 0.00 H -HETATM 417 H2 HOH A 139 16.065 47.672 28.802 1.00 0.00 H -HETATM 418 O HOH A 140 5.299 25.530 19.192 1.00 0.00 O -HETATM 419 H1 HOH A 140 5.558 25.981 19.995 1.00 0.00 H -HETATM 420 H2 HOH A 140 4.484 25.085 19.417 1.00 0.00 H -HETATM 421 O HOH A 141 18.139 29.710 0.636 1.00 0.00 O -HETATM 422 H1 HOH A 141 18.427 30.299 1.333 1.00 0.00 H -HETATM 423 H2 HOH A 141 18.947 29.406 0.227 1.00 0.00 H -HETATM 424 O HOH A 142 48.630 38.232 31.076 1.00 0.00 O -HETATM 425 H1 HOH A 142 47.989 38.511 31.730 1.00 0.00 H -HETATM 426 H2 HOH A 142 48.111 37.810 30.394 1.00 0.00 H -HETATM 427 O HOH A 143 44.693 31.708 7.745 1.00 0.00 O -HETATM 428 H1 HOH A 143 43.961 31.504 7.163 1.00 0.00 H -HETATM 429 H2 HOH A 143 45.003 32.563 7.452 1.00 0.00 H -HETATM 430 O HOH A 144 44.045 8.301 26.038 1.00 0.00 O -HETATM 431 H1 HOH A 144 43.385 8.786 26.534 1.00 0.00 H -HETATM 432 H2 HOH A 144 43.700 8.266 25.147 1.00 0.00 H -HETATM 433 O HOH A 145 2.437 23.621 30.311 1.00 0.00 O -HETATM 434 H1 HOH A 145 2.809 23.674 31.192 1.00 0.00 H -HETATM 435 H2 HOH A 145 3.188 23.470 29.741 1.00 0.00 H -HETATM 436 O HOH A 146 32.696 21.306 12.777 1.00 0.00 O -HETATM 437 H1 HOH A 146 31.747 21.201 12.696 1.00 0.00 H -HETATM 438 H2 HOH A 146 32.835 22.251 12.766 1.00 0.00 H -HETATM 439 O HOH A 147 9.841 15.239 15.184 1.00 0.00 O -HETATM 440 H1 HOH A 147 10.627 15.723 14.930 1.00 0.00 H -HETATM 441 H2 HOH A 147 9.147 15.599 14.635 1.00 0.00 H -HETATM 442 O HOH A 148 38.483 44.372 36.216 1.00 0.00 O -HETATM 443 H1 HOH A 148 38.996 43.818 36.805 1.00 0.00 H -HETATM 444 H2 HOH A 148 38.715 45.265 36.460 1.00 0.00 H -HETATM 445 O HOH A 149 23.546 29.948 49.958 1.00 0.00 O -HETATM 446 H1 HOH A 149 22.849 29.881 49.305 1.00 0.00 H -HETATM 447 H2 HOH A 149 23.997 30.764 49.748 1.00 0.00 H -HETATM 448 O HOH A 150 32.581 40.735 7.418 1.00 0.00 O -HETATM 449 H1 HOH A 150 32.644 40.750 8.373 1.00 0.00 H -HETATM 450 H2 HOH A 150 31.833 41.294 7.216 1.00 0.00 H -HETATM 451 O HOH A 151 11.491 49.695 21.664 1.00 0.00 O -HETATM 452 H1 HOH A 151 11.081 49.877 20.818 1.00 0.00 H -HETATM 453 H2 HOH A 151 10.881 49.108 22.107 1.00 0.00 H -HETATM 454 O HOH A 152 42.077 18.402 9.716 1.00 0.00 O -HETATM 455 H1 HOH A 152 41.765 18.746 8.879 1.00 0.00 H -HETATM 456 H2 HOH A 152 43.003 18.216 9.570 1.00 0.00 H -HETATM 457 O HOH A 153 9.811 32.811 21.913 1.00 0.00 O -HETATM 458 H1 HOH A 153 8.998 32.374 21.661 1.00 0.00 H -HETATM 459 H2 HOH A 153 9.858 33.580 21.347 1.00 0.00 H -HETATM 460 O HOH A 154 31.511 3.291 2.057 1.00 0.00 O -HETATM 461 H1 HOH A 154 32.047 2.498 2.016 1.00 0.00 H -HETATM 462 H2 HOH A 154 32.012 3.945 1.574 1.00 0.00 H -HETATM 463 O HOH A 155 30.609 34.589 32.551 1.00 0.00 O -HETATM 464 H1 HOH A 155 29.844 34.976 32.126 1.00 0.00 H -HETATM 465 H2 HOH A 155 31.355 34.921 32.056 1.00 0.00 H -HETATM 466 O HOH A 156 33.475 41.242 16.494 1.00 0.00 O -HETATM 467 H1 HOH A 156 34.136 40.925 15.879 1.00 0.00 H -HETATM 468 H2 HOH A 156 32.680 41.330 15.972 1.00 0.00 H -HETATM 469 O HOH A 157 37.770 16.970 40.700 1.00 0.00 O -HETATM 470 H1 HOH A 157 38.390 16.990 39.971 1.00 0.00 H -HETATM 471 H2 HOH A 157 38.181 16.406 41.353 1.00 0.00 H -HETATM 472 O HOH A 158 20.332 8.906 24.932 1.00 0.00 O -HETATM 473 H1 HOH A 158 20.661 8.529 24.116 1.00 0.00 H -HETATM 474 H2 HOH A 158 21.026 9.494 25.224 1.00 0.00 H -HETATM 475 O HOH A 159 19.913 40.848 43.124 1.00 0.00 O -HETATM 476 H1 HOH A 159 19.615 39.968 43.358 1.00 0.00 H -HETATM 477 H2 HOH A 159 20.571 40.707 42.445 1.00 0.00 H -HETATM 478 O HOH A 160 34.903 15.713 44.966 1.00 0.00 O -HETATM 479 H1 HOH A 160 35.157 14.856 45.309 1.00 0.00 H -HETATM 480 H2 HOH A 160 35.256 16.339 45.596 1.00 0.00 H -HETATM 481 O HOH A 161 16.756 4.892 32.410 1.00 0.00 O -HETATM 482 H1 HOH A 161 17.588 4.435 32.531 1.00 0.00 H -HETATM 483 H2 HOH A 161 16.267 4.346 31.797 1.00 0.00 H -HETATM 484 O HOH A 162 20.926 29.788 22.021 1.00 0.00 O -HETATM 485 H1 HOH A 162 20.371 29.944 22.785 1.00 0.00 H -HETATM 486 H2 HOH A 162 20.506 29.065 21.560 1.00 0.00 H -HETATM 487 O HOH A 163 46.571 5.620 8.627 1.00 0.00 O -HETATM 488 H1 HOH A 163 45.774 6.150 8.622 1.00 0.00 H -HETATM 489 H2 HOH A 163 46.344 4.838 8.126 1.00 0.00 H -HETATM 490 O HOH A 164 27.339 13.897 10.465 1.00 0.00 O -HETATM 491 H1 HOH A 164 26.823 13.481 9.773 1.00 0.00 H -HETATM 492 H2 HOH A 164 27.585 14.747 10.105 1.00 0.00 H -HETATM 493 O HOH A 165 31.281 11.457 16.843 1.00 0.00 O -HETATM 494 H1 HOH A 165 31.381 12.270 17.339 1.00 0.00 H -HETATM 495 H2 HOH A 165 30.456 11.086 17.152 1.00 0.00 H -HETATM 496 O HOH A 166 11.629 43.905 25.743 1.00 0.00 O -HETATM 497 H1 HOH A 166 11.144 44.318 25.029 1.00 0.00 H -HETATM 498 H2 HOH A 166 12.297 44.544 25.983 1.00 0.00 H -HETATM 499 O HOH A 167 27.593 49.424 46.476 1.00 0.00 O -HETATM 500 H1 HOH A 167 26.866 49.956 46.800 1.00 0.00 H -HETATM 501 H2 HOH A 167 28.221 49.409 47.196 1.00 0.00 H -HETATM 502 O HOH A 168 7.488 38.316 1.522 1.00 0.00 O -HETATM 503 H1 HOH A 168 8.039 37.540 1.632 1.00 0.00 H -HETATM 504 H2 HOH A 168 8.098 39.051 1.544 1.00 0.00 H -HETATM 505 O HOH A 169 27.930 3.077 22.804 1.00 0.00 O -HETATM 506 H1 HOH A 169 26.987 2.957 22.693 1.00 0.00 H -HETATM 507 H2 HOH A 169 28.318 2.674 22.029 1.00 0.00 H -HETATM 508 O HOH A 170 22.588 29.803 25.328 1.00 0.00 O -HETATM 509 H1 HOH A 170 21.955 30.513 25.222 1.00 0.00 H -HETATM 510 H2 HOH A 170 22.778 29.786 26.264 1.00 0.00 H -HETATM 511 O HOH A 171 25.079 2.225 6.224 1.00 0.00 O -HETATM 512 H1 HOH A 171 24.301 2.512 5.746 1.00 0.00 H -HETATM 513 H2 HOH A 171 25.796 2.730 5.844 1.00 0.00 H -HETATM 514 O HOH A 172 43.046 26.916 5.457 1.00 0.00 O -HETATM 515 H1 HOH A 172 43.690 26.899 6.164 1.00 0.00 H -HETATM 516 H2 HOH A 172 42.805 26.001 5.327 1.00 0.00 H -HETATM 517 O HOH A 173 42.017 2.030 33.274 1.00 0.00 O -HETATM 518 H1 HOH A 173 41.953 2.026 32.319 1.00 0.00 H -HETATM 519 H2 HOH A 173 41.156 1.744 33.575 1.00 0.00 H -HETATM 520 O HOH A 174 38.595 41.652 23.812 1.00 0.00 O -HETATM 521 H1 HOH A 174 38.786 40.916 23.230 1.00 0.00 H -HETATM 522 H2 HOH A 174 37.846 42.089 23.411 1.00 0.00 H -HETATM 523 O HOH A 175 16.200 44.305 42.349 1.00 0.00 O -HETATM 524 H1 HOH A 175 15.472 44.103 42.937 1.00 0.00 H -HETATM 525 H2 HOH A 175 15.925 45.096 41.888 1.00 0.00 H -HETATM 526 O HOH A 176 4.993 29.996 4.393 1.00 0.00 O -HETATM 527 H1 HOH A 176 5.739 29.751 4.940 1.00 0.00 H -HETATM 528 H2 HOH A 176 5.380 30.247 3.556 1.00 0.00 H -HETATM 529 O HOH A 177 3.473 49.333 39.885 1.00 0.00 O -HETATM 530 H1 HOH A 177 4.355 49.360 40.256 1.00 0.00 H -HETATM 531 H2 HOH A 177 2.983 49.988 40.379 1.00 0.00 H -HETATM 532 O HOH A 178 14.655 12.992 2.773 1.00 0.00 O -HETATM 533 H1 HOH A 178 15.231 13.741 2.929 1.00 0.00 H -HETATM 534 H2 HOH A 178 13.786 13.299 3.023 1.00 0.00 H -HETATM 535 O HOH A 179 43.176 23.824 5.206 1.00 0.00 O -HETATM 536 H1 HOH A 179 42.999 22.997 5.654 1.00 0.00 H -HETATM 537 H2 HOH A 179 42.849 23.693 4.318 1.00 0.00 H -HETATM 538 O HOH A 180 5.085 4.543 3.763 1.00 0.00 O -HETATM 539 H1 HOH A 180 4.738 5.299 4.237 1.00 0.00 H -HETATM 540 H2 HOH A 180 4.670 3.788 4.177 1.00 0.00 H -HETATM 541 O HOH A 181 49.920 46.860 39.697 1.00 0.00 O -HETATM 542 H1 HOH A 181 49.453 47.197 40.462 1.00 0.00 H -HETATM 543 H2 HOH A 181 49.996 45.921 39.854 1.00 0.00 H -HETATM 544 O HOH A 182 13.467 6.961 32.688 1.00 0.00 O -HETATM 545 H1 HOH A 182 13.391 6.127 32.225 1.00 0.00 H -HETATM 546 H2 HOH A 182 12.870 7.548 32.226 1.00 0.00 H -HETATM 547 O HOH A 183 32.681 32.570 2.170 1.00 0.00 O -HETATM 548 H1 HOH A 183 31.816 32.673 2.568 1.00 0.00 H -HETATM 549 H2 HOH A 183 32.524 32.639 1.231 1.00 0.00 H -HETATM 550 O HOH A 184 30.853 7.823 25.435 1.00 0.00 O -HETATM 551 H1 HOH A 184 30.277 7.067 25.320 1.00 0.00 H -HETATM 552 H2 HOH A 184 30.466 8.313 26.158 1.00 0.00 H -HETATM 553 O HOH A 185 1.430 4.582 47.854 1.00 0.00 O -HETATM 554 H1 HOH A 185 0.995 5.062 48.559 1.00 0.00 H -HETATM 555 H2 HOH A 185 1.201 3.667 48.008 1.00 0.00 H -HETATM 556 O HOH A 186 30.226 37.405 24.165 1.00 0.00 O -HETATM 557 H1 HOH A 186 29.723 36.592 24.217 1.00 0.00 H -HETATM 558 H2 HOH A 186 31.136 37.134 24.271 1.00 0.00 H -HETATM 559 O HOH A 187 22.862 37.691 5.296 1.00 0.00 O -HETATM 560 H1 HOH A 187 23.478 37.523 6.010 1.00 0.00 H -HETATM 561 H2 HOH A 187 22.556 38.583 5.447 1.00 0.00 H -HETATM 562 O HOH A 188 40.674 39.983 41.945 1.00 0.00 O -HETATM 563 H1 HOH A 188 39.952 39.551 41.488 1.00 0.00 H -HETATM 564 H2 HOH A 188 40.717 40.855 41.557 1.00 0.00 H -HETATM 565 O HOH A 189 11.523 0.251 34.418 1.00 0.00 O -HETATM 566 H1 HOH A 189 11.552 1.203 34.523 1.00 0.00 H -HETATM 567 H2 HOH A 189 12.332 0.034 33.959 1.00 0.00 H -HETATM 568 O HOH A 190 1.773 22.373 3.296 1.00 0.00 O -HETATM 569 H1 HOH A 190 2.003 21.712 3.949 1.00 0.00 H -HETATM 570 H2 HOH A 190 2.171 23.179 3.617 1.00 0.00 H -HETATM 571 O HOH A 191 48.516 26.257 29.814 1.00 0.00 O -HETATM 572 H1 HOH A 191 49.335 26.730 29.959 1.00 0.00 H -HETATM 573 H2 HOH A 191 47.838 26.929 29.864 1.00 0.00 H -HETATM 574 O HOH A 192 48.953 31.403 4.436 1.00 0.00 O -HETATM 575 H1 HOH A 192 48.478 32.172 4.118 1.00 0.00 H -HETATM 576 H2 HOH A 192 49.079 30.860 3.660 1.00 0.00 H -HETATM 577 O HOH A 193 9.456 5.978 43.179 1.00 0.00 O -HETATM 578 H1 HOH A 193 8.979 6.259 43.960 1.00 0.00 H -HETATM 579 H2 HOH A 193 9.297 6.669 42.539 1.00 0.00 H -HETATM 580 O HOH A 194 31.701 9.900 37.973 1.00 0.00 O -HETATM 581 H1 HOH A 194 31.991 10.601 38.557 1.00 0.00 H -HETATM 582 H2 HOH A 194 30.793 9.739 38.221 1.00 0.00 H -HETATM 583 O HOH A 195 28.190 36.953 9.904 1.00 0.00 O -HETATM 584 H1 HOH A 195 27.972 37.357 9.064 1.00 0.00 H -HETATM 585 H2 HOH A 195 28.220 37.682 10.521 1.00 0.00 H -HETATM 586 O HOH A 196 17.262 25.041 12.174 1.00 0.00 O -HETATM 587 H1 HOH A 196 17.569 24.489 11.455 1.00 0.00 H -HETATM 588 H2 HOH A 196 16.388 25.321 11.908 1.00 0.00 H -HETATM 589 O HOH A 197 39.014 22.758 12.611 1.00 0.00 O -HETATM 590 H1 HOH A 197 39.097 22.274 11.789 1.00 0.00 H -HETATM 591 H2 HOH A 197 38.732 22.105 13.249 1.00 0.00 H -HETATM 592 O HOH A 198 39.306 24.018 2.933 1.00 0.00 O -HETATM 593 H1 HOH A 198 39.429 23.069 2.976 1.00 0.00 H -HETATM 594 H2 HOH A 198 38.692 24.150 2.213 1.00 0.00 H -HETATM 595 O HOH A 199 28.771 49.695 4.931 1.00 0.00 O -HETATM 596 H1 HOH A 199 29.215 49.569 5.770 1.00 0.00 H -HETATM 597 H2 HOH A 199 27.896 50.000 5.165 1.00 0.00 H -HETATM 598 O HOH A 200 10.530 26.023 15.999 1.00 0.00 O -HETATM 599 H1 HOH A 200 9.654 26.032 15.614 1.00 0.00 H -HETATM 600 H2 HOH A 200 10.936 26.832 15.695 1.00 0.00 H -HETATM 601 O HOH A 201 24.417 25.009 1.612 1.00 0.00 O -HETATM 602 H1 HOH A 201 24.564 25.877 1.235 1.00 0.00 H -HETATM 603 H2 HOH A 201 23.681 25.127 2.209 1.00 0.00 H -HETATM 604 O HOH A 202 9.546 41.461 48.203 1.00 0.00 O -HETATM 605 H1 HOH A 202 9.050 41.833 48.933 1.00 0.00 H -HETATM 606 H2 HOH A 202 9.653 40.539 48.429 1.00 0.00 H -HETATM 607 O HOH A 203 16.056 32.958 11.056 1.00 0.00 O -HETATM 608 H1 HOH A 203 15.565 32.495 10.378 1.00 0.00 H -HETATM 609 H2 HOH A 203 15.984 33.881 10.818 1.00 0.00 H -HETATM 610 O HOH A 204 10.169 24.718 30.067 1.00 0.00 O -HETATM 611 H1 HOH A 204 9.679 24.897 29.265 1.00 0.00 H -HETATM 612 H2 HOH A 204 10.010 23.793 30.247 1.00 0.00 H -HETATM 613 O HOH A 205 49.646 43.995 44.122 1.00 0.00 O -HETATM 614 H1 HOH A 205 49.398 44.688 44.735 1.00 0.00 H -HETATM 615 H2 HOH A 205 49.244 43.204 44.476 1.00 0.00 H -HETATM 616 O HOH A 206 23.292 31.088 29.956 1.00 0.00 O -HETATM 617 H1 HOH A 206 23.270 31.292 29.021 1.00 0.00 H -HETATM 618 H2 HOH A 206 23.823 31.781 30.343 1.00 0.00 H -HETATM 619 O HOH A 207 21.321 4.258 15.291 1.00 0.00 O -HETATM 620 H1 HOH A 207 21.469 3.639 14.575 1.00 0.00 H -HETATM 621 H2 HOH A 207 20.633 4.837 14.970 1.00 0.00 H -HETATM 622 O HOH A 208 45.943 25.910 40.486 1.00 0.00 O -HETATM 623 H1 HOH A 208 45.493 26.516 39.897 1.00 0.00 H -HETATM 624 H2 HOH A 208 46.835 25.862 40.147 1.00 0.00 H -HETATM 625 O HOH A 209 23.763 21.646 21.049 1.00 0.00 O -HETATM 626 H1 HOH A 209 24.190 22.500 21.120 1.00 0.00 H -HETATM 627 H2 HOH A 209 24.428 21.073 20.673 1.00 0.00 H -HETATM 628 O HOH A 210 20.855 27.815 1.501 1.00 0.00 O -HETATM 629 H1 HOH A 210 21.576 27.617 2.099 1.00 0.00 H -HETATM 630 H2 HOH A 210 20.284 28.399 1.997 1.00 0.00 H -HETATM 631 O HOH A 211 24.108 37.417 9.267 1.00 0.00 O -HETATM 632 H1 HOH A 211 23.281 37.370 8.786 1.00 0.00 H -HETATM 633 H2 HOH A 211 24.117 38.293 9.648 1.00 0.00 H -HETATM 634 O HOH A 212 25.984 3.490 13.636 1.00 0.00 O -HETATM 635 H1 HOH A 212 25.368 2.881 14.043 1.00 0.00 H -HETATM 636 H2 HOH A 212 26.045 3.201 12.727 1.00 0.00 H -HETATM 637 O HOH A 213 3.720 24.943 2.909 1.00 0.00 O -HETATM 638 H1 HOH A 213 3.252 24.515 2.192 1.00 0.00 H -HETATM 639 H2 HOH A 213 4.124 24.227 3.396 1.00 0.00 H -HETATM 640 O HOH A 214 20.947 49.086 28.589 1.00 0.00 O -HETATM 641 H1 HOH A 214 20.279 49.751 28.758 1.00 0.00 H -HETATM 642 H2 HOH A 214 20.502 48.424 28.064 1.00 0.00 H -HETATM 643 O HOH A 215 47.409 30.486 45.729 1.00 0.00 O -HETATM 644 H1 HOH A 215 47.339 30.757 46.645 1.00 0.00 H -HETATM 645 H2 HOH A 215 48.072 29.799 45.731 1.00 0.00 H -HETATM 646 O HOH A 216 3.064 33.066 35.397 1.00 0.00 O -HETATM 647 H1 HOH A 216 3.249 33.762 34.766 1.00 0.00 H -HETATM 648 H2 HOH A 216 3.227 33.464 36.250 1.00 0.00 H -HETATM 649 O HOH A 217 41.111 49.499 25.079 1.00 0.00 O -HETATM 650 H1 HOH A 217 41.237 48.558 24.953 1.00 0.00 H -HETATM 651 H2 HOH A 217 41.645 49.715 25.841 1.00 0.00 H -HETATM 652 O HOH A 218 40.002 42.842 31.581 1.00 0.00 O -HETATM 653 H1 HOH A 218 40.050 43.663 32.072 1.00 0.00 H -HETATM 654 H2 HOH A 218 40.430 42.199 32.143 1.00 0.00 H -HETATM 655 O HOH A 219 11.100 16.528 7.630 1.00 0.00 O -HETATM 656 H1 HOH A 219 11.530 15.922 7.025 1.00 0.00 H -HETATM 657 H2 HOH A 219 10.643 17.149 7.066 1.00 0.00 H -HETATM 658 O HOH A 220 8.327 19.626 37.582 1.00 0.00 O -HETATM 659 H1 HOH A 220 8.540 20.009 36.731 1.00 0.00 H -HETATM 660 H2 HOH A 220 9.174 19.412 37.969 1.00 0.00 H -HETATM 661 O HOH A 221 8.611 32.444 38.427 1.00 0.00 O -HETATM 662 H1 HOH A 221 9.386 32.371 38.985 1.00 0.00 H -HETATM 663 H2 HOH A 221 8.647 33.333 38.079 1.00 0.00 H -HETATM 664 O HOH A 222 32.992 13.476 19.962 1.00 0.00 O -HETATM 665 H1 HOH A 222 32.991 12.665 20.470 1.00 0.00 H -HETATM 666 H2 HOH A 222 33.589 14.055 20.432 1.00 0.00 H -HETATM 667 O HOH A 223 46.724 33.958 21.015 1.00 0.00 O -HETATM 668 H1 HOH A 223 46.679 34.356 20.146 1.00 0.00 H -HETATM 669 H2 HOH A 223 47.567 33.508 21.031 1.00 0.00 H -HETATM 670 O HOH A 224 7.194 33.808 26.261 1.00 0.00 O -HETATM 671 H1 HOH A 224 6.240 33.873 26.214 1.00 0.00 H -HETATM 672 H2 HOH A 224 7.366 32.878 26.397 1.00 0.00 H -HETATM 673 O HOH A 225 8.135 41.762 30.866 1.00 0.00 O -HETATM 674 H1 HOH A 225 7.579 42.479 30.560 1.00 0.00 H -HETATM 675 H2 HOH A 225 7.586 41.276 31.478 1.00 0.00 H -HETATM 676 O HOH A 226 24.786 22.809 15.681 1.00 0.00 O -HETATM 677 H1 HOH A 226 24.469 23.592 15.230 1.00 0.00 H -HETATM 678 H2 HOH A 226 24.570 22.088 15.092 1.00 0.00 H -HETATM 679 O HOH A 227 9.390 48.700 12.541 1.00 0.00 O -HETATM 680 H1 HOH A 227 9.275 49.316 13.266 1.00 0.00 H -HETATM 681 H2 HOH A 227 9.347 47.837 12.949 1.00 0.00 H -HETATM 682 O HOH A 228 26.651 37.376 44.836 1.00 0.00 O -HETATM 683 H1 HOH A 228 26.908 36.600 45.334 1.00 0.00 H -HETATM 684 H2 HOH A 228 26.316 37.033 44.009 1.00 0.00 H -HETATM 685 O HOH A 229 46.070 2.407 17.247 1.00 0.00 O -HETATM 686 H1 HOH A 229 46.868 2.492 16.724 1.00 0.00 H -HETATM 687 H2 HOH A 229 45.639 1.626 16.904 1.00 0.00 H -HETATM 688 O HOH A 230 42.495 37.411 21.587 1.00 0.00 O -HETATM 689 H1 HOH A 230 42.178 36.673 21.066 1.00 0.00 H -HETATM 690 H2 HOH A 230 41.703 37.869 21.864 1.00 0.00 H -HETATM 691 O HOH A 231 22.092 33.705 44.529 1.00 0.00 O -HETATM 692 H1 HOH A 231 22.847 33.380 45.019 1.00 0.00 H -HETATM 693 H2 HOH A 231 21.433 33.018 44.617 1.00 0.00 H -HETATM 694 O HOH A 232 15.949 3.189 21.628 1.00 0.00 O -HETATM 695 H1 HOH A 232 15.480 3.488 20.848 1.00 0.00 H -HETATM 696 H2 HOH A 232 16.826 3.556 21.538 1.00 0.00 H -HETATM 697 O HOH A 233 44.107 47.629 38.976 1.00 0.00 O -HETATM 698 H1 HOH A 233 44.552 48.455 39.166 1.00 0.00 H -HETATM 699 H2 HOH A 233 43.524 47.492 39.721 1.00 0.00 H -HETATM 700 O HOH A 234 49.993 33.094 37.445 1.00 0.00 O -HETATM 701 H1 HOH A 234 49.409 32.397 37.145 1.00 0.00 H -HETATM 702 H2 HOH A 234 49.769 33.847 36.901 1.00 0.00 H -HETATM 703 O HOH A 235 26.841 6.559 12.164 1.00 0.00 O -HETATM 704 H1 HOH A 235 26.902 7.283 11.540 1.00 0.00 H -HETATM 705 H2 HOH A 235 27.379 5.867 11.785 1.00 0.00 H -HETATM 706 O HOH A 236 49.478 25.544 32.415 1.00 0.00 O -HETATM 707 H1 HOH A 236 49.343 24.895 31.724 1.00 0.00 H -HETATM 708 H2 HOH A 236 50.000 26.230 32.004 1.00 0.00 H -HETATM 709 O HOH A 237 44.802 47.887 15.447 1.00 0.00 O -HETATM 710 H1 HOH A 237 45.029 47.292 14.733 1.00 0.00 H -HETATM 711 H2 HOH A 237 43.919 48.187 15.241 1.00 0.00 H -HETATM 712 O HOH A 238 36.338 36.398 26.144 1.00 0.00 O -HETATM 713 H1 HOH A 238 37.125 36.085 25.697 1.00 0.00 H -HETATM 714 H2 HOH A 238 36.497 36.215 27.068 1.00 0.00 H -HETATM 715 O HOH A 239 47.968 42.245 9.473 1.00 0.00 O -HETATM 716 H1 HOH A 239 47.845 41.299 9.556 1.00 0.00 H -HETATM 717 H2 HOH A 239 47.223 42.540 8.953 1.00 0.00 H -HETATM 718 O HOH A 240 0.920 2.386 6.555 1.00 0.00 O -HETATM 719 H1 HOH A 240 1.303 2.603 7.406 1.00 0.00 H -HETATM 720 H2 HOH A 240 0.553 3.208 6.239 1.00 0.00 H -HETATM 721 O HOH A 241 19.757 22.689 38.075 1.00 0.00 O -HETATM 722 H1 HOH A 241 20.100 23.185 37.331 1.00 0.00 H -HETATM 723 H2 HOH A 241 19.583 21.817 37.724 1.00 0.00 H -HETATM 724 O HOH A 242 4.961 16.536 25.784 1.00 0.00 O -HETATM 725 H1 HOH A 242 5.816 16.910 25.571 1.00 0.00 H -HETATM 726 H2 HOH A 242 4.821 15.862 25.122 1.00 0.00 H -HETATM 727 O HOH A 243 4.778 33.764 3.987 1.00 0.00 O -HETATM 728 H1 HOH A 243 5.297 34.388 3.479 1.00 0.00 H -HETATM 729 H2 HOH A 243 4.078 33.494 3.395 1.00 0.00 H -HETATM 730 O HOH A 244 40.482 45.841 25.384 1.00 0.00 O -HETATM 731 H1 HOH A 244 39.828 45.174 25.593 1.00 0.00 H -HETATM 732 H2 HOH A 244 40.047 46.672 25.565 1.00 0.00 H -HETATM 733 O HOH A 245 8.226 3.152 7.200 1.00 0.00 O -HETATM 734 H1 HOH A 245 9.004 2.595 7.202 1.00 0.00 H -HETATM 735 H2 HOH A 245 8.503 3.953 6.760 1.00 0.00 H -HETATM 736 O HOH A 246 16.814 36.361 43.840 1.00 0.00 O -HETATM 737 H1 HOH A 246 17.170 35.478 43.742 1.00 0.00 H -HETATM 738 H2 HOH A 246 17.411 36.796 44.446 1.00 0.00 H -HETATM 739 O HOH A 247 12.467 39.184 43.949 1.00 0.00 O -HETATM 740 H1 HOH A 247 11.670 39.482 43.510 1.00 0.00 H -HETATM 741 H2 HOH A 247 13.172 39.673 43.529 1.00 0.00 H -HETATM 742 O HOH A 248 45.796 46.573 8.069 1.00 0.00 O -HETATM 743 H1 HOH A 248 46.209 46.854 7.252 1.00 0.00 H -HETATM 744 H2 HOH A 248 45.911 45.625 8.084 1.00 0.00 H -HETATM 745 O HOH A 249 31.636 17.425 3.673 1.00 0.00 O -HETATM 746 H1 HOH A 249 32.420 16.883 3.761 1.00 0.00 H -HETATM 747 H2 HOH A 249 30.973 16.836 3.318 1.00 0.00 H -HETATM 748 O HOH A 250 33.046 2.496 20.363 1.00 0.00 O -HETATM 749 H1 HOH A 250 33.609 2.155 19.668 1.00 0.00 H -HETATM 750 H2 HOH A 250 32.305 1.894 20.391 1.00 0.00 H -HETATM 751 O HOH A 251 22.488 47.553 16.015 1.00 0.00 O -HETATM 752 H1 HOH A 251 22.762 47.379 15.114 1.00 0.00 H -HETATM 753 H2 HOH A 251 21.591 47.230 16.061 1.00 0.00 H -HETATM 754 O HOH A 252 32.223 48.328 19.335 1.00 0.00 O -HETATM 755 H1 HOH A 252 32.516 49.240 19.324 1.00 0.00 H -HETATM 756 H2 HOH A 252 32.680 47.937 20.078 1.00 0.00 H -HETATM 757 O HOH A 253 39.221 15.712 12.464 1.00 0.00 O -HETATM 758 H1 HOH A 253 39.487 16.070 11.617 1.00 0.00 H -HETATM 759 H2 HOH A 253 39.252 14.764 12.346 1.00 0.00 H -HETATM 760 O HOH A 254 49.371 12.566 25.498 1.00 0.00 O -HETATM 761 H1 HOH A 254 50.000 13.280 25.603 1.00 0.00 H -HETATM 762 H2 HOH A 254 48.585 12.984 25.152 1.00 0.00 H -HETATM 763 O HOH A 255 45.767 20.725 4.049 1.00 0.00 O -HETATM 764 H1 HOH A 255 45.899 21.661 4.201 1.00 0.00 H -HETATM 765 H2 HOH A 255 46.636 20.340 4.144 1.00 0.00 H -HETATM 766 O HOH A 256 8.350 30.570 35.016 1.00 0.00 O -HETATM 767 H1 HOH A 256 8.545 31.304 35.600 1.00 0.00 H -HETATM 768 H2 HOH A 256 7.448 30.331 35.223 1.00 0.00 H -HETATM 769 O HOH A 257 6.668 2.583 17.425 1.00 0.00 O -HETATM 770 H1 HOH A 257 6.375 3.493 17.478 1.00 0.00 H -HETATM 771 H2 HOH A 257 5.862 2.069 17.439 1.00 0.00 H -HETATM 772 O HOH A 258 2.896 25.375 36.149 1.00 0.00 O -HETATM 773 H1 HOH A 258 3.799 25.483 35.851 1.00 0.00 H -HETATM 774 H2 HOH A 258 2.533 24.701 35.577 1.00 0.00 H -HETATM 775 O HOH A 259 37.926 46.308 28.242 1.00 0.00 O -HETATM 776 H1 HOH A 259 37.760 47.226 28.025 1.00 0.00 H -HETATM 777 H2 HOH A 259 38.650 46.334 28.865 1.00 0.00 H -HETATM 778 O HOH A 260 6.359 32.728 46.267 1.00 0.00 O -HETATM 779 H1 HOH A 260 7.261 32.587 46.555 1.00 0.00 H -HETATM 780 H2 HOH A 260 6.250 33.677 46.273 1.00 0.00 H -HETATM 781 O HOH A 261 35.511 30.025 15.336 1.00 0.00 O -HETATM 782 H1 HOH A 261 34.644 29.644 15.479 1.00 0.00 H -HETATM 783 H2 HOH A 261 36.080 29.569 15.953 1.00 0.00 H -HETATM 784 O HOH A 262 10.205 33.369 33.228 1.00 0.00 O -HETATM 785 H1 HOH A 262 10.445 32.547 32.800 1.00 0.00 H -HETATM 786 H2 HOH A 262 10.930 33.961 33.037 1.00 0.00 H -HETATM 787 O HOH A 263 13.272 34.118 7.111 1.00 0.00 O -HETATM 788 H1 HOH A 263 12.599 34.034 7.788 1.00 0.00 H -HETATM 789 H2 HOH A 263 14.060 33.752 7.508 1.00 0.00 H -HETATM 790 O HOH A 264 20.925 4.120 41.968 1.00 0.00 O -HETATM 791 H1 HOH A 264 20.815 4.206 41.021 1.00 0.00 H -HETATM 792 H2 HOH A 264 21.408 4.902 42.228 1.00 0.00 H -HETATM 793 O HOH A 265 15.922 44.150 37.173 1.00 0.00 O -HETATM 794 H1 HOH A 265 15.469 44.775 36.607 1.00 0.00 H -HETATM 795 H2 HOH A 265 16.570 43.736 36.606 1.00 0.00 H -HETATM 796 O HOH A 266 12.918 24.815 25.567 1.00 0.00 O -HETATM 797 H1 HOH A 266 12.389 24.170 25.098 1.00 0.00 H -HETATM 798 H2 HOH A 266 12.965 25.565 24.976 1.00 0.00 H -HETATM 799 O HOH A 267 43.154 0.800 18.471 1.00 0.00 O -HETATM 800 H1 HOH A 267 43.152 1.716 18.193 1.00 0.00 H -HETATM 801 H2 HOH A 267 43.517 0.816 19.354 1.00 0.00 H -HETATM 802 O HOH A 268 12.343 6.684 49.427 1.00 0.00 O -HETATM 803 H1 HOH A 268 12.251 7.448 49.997 1.00 0.00 H -HETATM 804 H2 HOH A 268 11.742 6.037 49.790 1.00 0.00 H -HETATM 805 O HOH A 269 27.065 7.953 36.916 1.00 0.00 O -HETATM 806 H1 HOH A 269 27.819 8.452 36.600 1.00 0.00 H -HETATM 807 H2 HOH A 269 26.959 7.248 36.281 1.00 0.00 H -HETATM 808 O HOH A 270 46.680 5.017 2.258 1.00 0.00 O -HETATM 809 H1 HOH A 270 45.904 4.541 2.553 1.00 0.00 H -HETATM 810 H2 HOH A 270 47.336 4.852 2.933 1.00 0.00 H -HETATM 811 O HOH A 271 37.122 27.106 20.471 1.00 0.00 O -HETATM 812 H1 HOH A 271 37.820 27.598 20.904 1.00 0.00 H -HETATM 813 H2 HOH A 271 36.341 27.644 20.586 1.00 0.00 H -HETATM 814 O HOH A 272 36.262 32.606 23.681 1.00 0.00 O -HETATM 815 H1 HOH A 272 36.864 32.173 24.287 1.00 0.00 H -HETATM 816 H2 HOH A 272 36.525 33.524 23.695 1.00 0.00 H -HETATM 817 O HOH A 273 37.707 39.043 17.556 1.00 0.00 O -HETATM 818 H1 HOH A 273 36.884 39.436 17.264 1.00 0.00 H -HETATM 819 H2 HOH A 273 37.864 39.425 18.418 1.00 0.00 H -HETATM 820 O HOH A 274 34.521 24.436 22.560 1.00 0.00 O -HETATM 821 H1 HOH A 274 34.768 24.142 23.437 1.00 0.00 H -HETATM 822 H2 HOH A 274 33.595 24.214 22.483 1.00 0.00 H -HETATM 823 O HOH A 275 20.063 26.056 41.881 1.00 0.00 O -HETATM 824 H1 HOH A 275 19.214 26.157 42.312 1.00 0.00 H -HETATM 825 H2 HOH A 275 20.161 25.114 41.757 1.00 0.00 H -HETATM 826 O HOH A 276 35.555 44.832 23.361 1.00 0.00 O -HETATM 827 H1 HOH A 276 36.257 44.557 23.951 1.00 0.00 H -HETATM 828 H2 HOH A 276 35.153 45.581 23.796 1.00 0.00 H -HETATM 829 O HOH A 277 14.997 34.758 23.151 1.00 0.00 O -HETATM 830 H1 HOH A 277 15.427 35.497 23.581 1.00 0.00 H -HETATM 831 H2 HOH A 277 14.504 34.327 23.846 1.00 0.00 H -HETATM 832 O HOH A 278 48.101 18.597 19.776 1.00 0.00 O -HETATM 833 H1 HOH A 278 48.797 18.693 19.126 1.00 0.00 H -HETATM 834 H2 HOH A 278 47.373 18.208 19.294 1.00 0.00 H -HETATM 835 O HOH A 279 17.625 0.722 19.204 1.00 0.00 O -HETATM 836 H1 HOH A 279 17.554 0.371 18.316 1.00 0.00 H -HETATM 837 H2 HOH A 279 18.511 1.074 19.255 1.00 0.00 H -HETATM 838 O HOH A 280 16.838 33.485 23.198 1.00 0.00 O -HETATM 839 H1 HOH A 280 16.770 33.038 24.042 1.00 0.00 H -HETATM 840 H2 HOH A 280 17.775 33.612 23.066 1.00 0.00 H -HETATM 841 O HOH A 281 44.653 15.947 48.499 1.00 0.00 O -HETATM 842 H1 HOH A 281 43.917 15.694 47.941 1.00 0.00 H -HETATM 843 H2 HOH A 281 44.955 16.778 48.137 1.00 0.00 H -HETATM 844 O HOH A 282 7.923 37.987 9.095 1.00 0.00 O -HETATM 845 H1 HOH A 282 8.552 38.090 9.809 1.00 0.00 H -HETATM 846 H2 HOH A 282 7.427 38.804 9.091 1.00 0.00 H -HETATM 847 O HOH A 283 8.880 26.008 25.241 1.00 0.00 O -HETATM 848 H1 HOH A 283 9.802 25.754 25.197 1.00 0.00 H -HETATM 849 H2 HOH A 283 8.467 25.325 25.766 1.00 0.00 H -HETATM 850 O HOH A 284 42.802 36.005 10.941 1.00 0.00 O -HETATM 851 H1 HOH A 284 42.859 35.282 10.316 1.00 0.00 H -HETATM 852 H2 HOH A 284 43.044 36.779 10.436 1.00 0.00 H -HETATM 853 O HOH A 285 26.675 11.161 24.738 1.00 0.00 O -HETATM 854 H1 HOH A 285 26.446 10.835 23.868 1.00 0.00 H -HETATM 855 H2 HOH A 285 26.403 12.077 24.732 1.00 0.00 H -HETATM 856 O HOH A 286 39.857 27.830 43.979 1.00 0.00 O -HETATM 857 H1 HOH A 286 39.866 28.770 44.163 1.00 0.00 H -HETATM 858 H2 HOH A 286 39.871 27.415 44.839 1.00 0.00 H -HETATM 859 O HOH A 287 23.107 4.344 0.966 1.00 0.00 O -HETATM 860 H1 HOH A 287 23.301 4.267 0.031 1.00 0.00 H -HETATM 861 H2 HOH A 287 22.250 4.765 1.000 1.00 0.00 H -HETATM 862 O HOH A 288 23.338 29.767 20.894 1.00 0.00 O -HETATM 863 H1 HOH A 288 22.870 29.664 20.065 1.00 0.00 H -HETATM 864 H2 HOH A 288 23.403 28.881 21.246 1.00 0.00 H -HETATM 865 O HOH A 289 15.541 36.576 15.661 1.00 0.00 O -HETATM 866 H1 HOH A 289 16.305 36.097 15.984 1.00 0.00 H -HETATM 867 H2 HOH A 289 14.875 35.905 15.527 1.00 0.00 H -HETATM 868 O HOH A 290 42.254 28.010 22.939 1.00 0.00 O -HETATM 869 H1 HOH A 290 42.306 28.755 23.537 1.00 0.00 H -HETATM 870 H2 HOH A 290 41.938 27.288 23.479 1.00 0.00 H -HETATM 871 O HOH A 291 5.107 32.066 36.400 1.00 0.00 O -HETATM 872 H1 HOH A 291 5.855 31.833 36.951 1.00 0.00 H -HETATM 873 H2 HOH A 291 5.426 32.779 35.849 1.00 0.00 H -HETATM 874 O HOH A 292 20.963 48.896 12.843 1.00 0.00 O -HETATM 875 H1 HOH A 292 21.717 49.111 12.294 1.00 0.00 H -HETATM 876 H2 HOH A 292 20.727 48.005 12.592 1.00 0.00 H -HETATM 877 O HOH A 293 27.815 41.307 15.592 1.00 0.00 O -HETATM 878 H1 HOH A 293 27.201 41.776 16.157 1.00 0.00 H -HETATM 879 H2 HOH A 293 27.864 40.429 15.964 1.00 0.00 H -HETATM 880 O HOH A 294 14.876 29.051 20.106 1.00 0.00 O -HETATM 881 H1 HOH A 294 15.691 28.559 20.206 1.00 0.00 H -HETATM 882 H2 HOH A 294 14.245 28.410 19.784 1.00 0.00 H -HETATM 883 O HOH A 295 24.779 16.551 40.490 1.00 0.00 O -HETATM 884 H1 HOH A 295 24.797 17.183 41.208 1.00 0.00 H -HETATM 885 H2 HOH A 295 24.315 16.999 39.785 1.00 0.00 H -HETATM 886 O HOH A 296 0.003 18.378 44.475 1.00 0.00 O -HETATM 887 H1 HOH A 296 0.187 17.473 44.729 1.00 0.00 H -HETATM 888 H2 HOH A 296 0.838 18.713 44.153 1.00 0.00 H -HETATM 889 O HOH A 297 41.377 5.565 5.476 1.00 0.00 O -HETATM 890 H1 HOH A 297 40.764 5.148 6.082 1.00 0.00 H -HETATM 891 H2 HOH A 297 42.239 5.397 5.852 1.00 0.00 H -HETATM 892 O HOH A 298 46.676 27.229 12.482 1.00 0.00 O -HETATM 893 H1 HOH A 298 47.275 27.770 11.968 1.00 0.00 H -HETATM 894 H2 HOH A 298 46.621 26.405 12.001 1.00 0.00 H -HETATM 895 O HOH A 299 22.453 6.482 20.946 1.00 0.00 O -HETATM 896 H1 HOH A 299 21.630 6.075 21.220 1.00 0.00 H -HETATM 897 H2 HOH A 299 23.112 6.111 21.530 1.00 0.00 H -HETATM 898 O HOH A 300 47.543 29.422 31.288 1.00 0.00 O -HETATM 899 H1 HOH A 300 48.152 30.139 31.465 1.00 0.00 H -HETATM 900 H2 HOH A 300 47.965 28.649 31.658 1.00 0.00 H -HETATM 901 O HOH A 301 46.131 44.163 34.654 1.00 0.00 O -HETATM 902 H1 HOH A 301 45.851 44.257 35.565 1.00 0.00 H -HETATM 903 H2 HOH A 301 46.638 44.952 34.475 1.00 0.00 H -HETATM 904 O HOH A 302 31.240 14.669 36.268 1.00 0.00 O -HETATM 905 H1 HOH A 302 30.617 15.332 36.566 1.00 0.00 H -HETATM 906 H2 HOH A 302 31.219 13.996 36.945 1.00 0.00 H -HETATM 907 O HOH A 303 17.337 43.568 44.546 1.00 0.00 O -HETATM 908 H1 HOH A 303 18.060 42.942 44.603 1.00 0.00 H -HETATM 909 H2 HOH A 303 17.046 43.682 45.449 1.00 0.00 H -HETATM 910 O HOH A 304 48.897 2.300 47.328 1.00 0.00 O -HETATM 911 H1 HOH A 304 49.533 2.465 48.024 1.00 0.00 H -HETATM 912 H2 HOH A 304 49.415 1.946 46.607 1.00 0.00 H -HETATM 913 O HOH A 305 30.520 9.930 12.039 1.00 0.00 O -HETATM 914 H1 HOH A 305 31.203 9.789 11.383 1.00 0.00 H -HETATM 915 H2 HOH A 305 29.846 9.286 11.829 1.00 0.00 H -HETATM 916 O HOH A 306 22.699 42.527 44.985 1.00 0.00 O -HETATM 917 H1 HOH A 306 22.988 42.219 45.844 1.00 0.00 H -HETATM 918 H2 HOH A 306 22.431 41.736 44.522 1.00 0.00 H -HETATM 919 O HOH A 307 48.081 32.348 35.129 1.00 0.00 O -HETATM 920 H1 HOH A 307 48.933 32.364 34.693 1.00 0.00 H -HETATM 921 H2 HOH A 307 48.016 31.470 35.500 1.00 0.00 H -HETATM 922 O HOH A 308 28.611 1.440 27.509 1.00 0.00 O -HETATM 923 H1 HOH A 308 27.986 1.903 28.066 1.00 0.00 H -HETATM 924 H2 HOH A 308 28.571 0.532 27.803 1.00 0.00 H -HETATM 925 O HOH A 309 7.546 45.010 37.108 1.00 0.00 O -HETATM 926 H1 HOH A 309 8.107 45.412 36.445 1.00 0.00 H -HETATM 927 H2 HOH A 309 7.467 44.097 36.838 1.00 0.00 H -HETATM 928 O HOH A 310 19.541 32.042 32.548 1.00 0.00 O -HETATM 929 H1 HOH A 310 19.074 31.322 32.973 1.00 0.00 H -HETATM 930 H2 HOH A 310 19.128 32.833 32.890 1.00 0.00 H -HETATM 931 O HOH A 311 39.619 31.836 24.409 1.00 0.00 O -HETATM 932 H1 HOH A 311 39.333 30.997 24.768 1.00 0.00 H -HETATM 933 H2 HOH A 311 39.120 32.490 24.895 1.00 0.00 H -HETATM 934 O HOH A 312 38.255 11.232 33.445 1.00 0.00 O -HETATM 935 H1 HOH A 312 38.356 11.831 34.185 1.00 0.00 H -HETATM 936 H2 HOH A 312 38.732 11.649 32.730 1.00 0.00 H -HETATM 937 O HOH A 313 10.471 27.401 48.183 1.00 0.00 O -HETATM 938 H1 HOH A 313 10.850 26.524 48.112 1.00 0.00 H -HETATM 939 H2 HOH A 313 9.535 27.271 48.045 1.00 0.00 H -HETATM 940 O HOH A 314 7.668 41.618 41.125 1.00 0.00 O -HETATM 941 H1 HOH A 314 7.291 41.870 41.968 1.00 0.00 H -HETATM 942 H2 HOH A 314 7.838 40.681 41.206 1.00 0.00 H -HETATM 943 O HOH A 315 42.701 25.751 36.547 1.00 0.00 O -HETATM 944 H1 HOH A 315 42.936 24.824 36.503 1.00 0.00 H -HETATM 945 H2 HOH A 315 41.826 25.760 36.932 1.00 0.00 H -HETATM 946 O HOH A 316 39.267 2.564 8.046 1.00 0.00 O -HETATM 947 H1 HOH A 316 38.819 1.811 7.659 1.00 0.00 H -HETATM 948 H2 HOH A 316 39.026 3.301 7.489 1.00 0.00 H -HETATM 949 O HOH A 317 5.389 22.208 32.072 1.00 0.00 O -HETATM 950 H1 HOH A 317 5.311 22.998 32.607 1.00 0.00 H -HETATM 951 H2 HOH A 317 5.177 21.492 32.668 1.00 0.00 H -HETATM 952 O HOH A 318 36.651 16.083 36.303 1.00 0.00 O -HETATM 953 H1 HOH A 318 36.469 15.227 36.691 1.00 0.00 H -HETATM 954 H2 HOH A 318 36.976 16.612 37.029 1.00 0.00 H -HETATM 955 O HOH A 319 7.897 33.772 1.751 1.00 0.00 O -HETATM 956 H1 HOH A 319 7.870 34.616 2.202 1.00 0.00 H -HETATM 957 H2 HOH A 319 7.074 33.347 1.982 1.00 0.00 H -HETATM 958 O HOH A 320 36.946 9.379 7.835 1.00 0.00 O -HETATM 959 H1 HOH A 320 36.169 9.606 8.345 1.00 0.00 H -HETATM 960 H2 HOH A 320 36.799 8.476 7.559 1.00 0.00 H -HETATM 961 O HOH A 321 2.986 46.459 24.133 1.00 0.00 O -HETATM 962 H1 HOH A 321 2.777 45.746 24.737 1.00 0.00 H -HETATM 963 H2 HOH A 321 3.838 46.779 24.422 1.00 0.00 H -HETATM 964 O HOH A 322 39.305 7.930 48.041 1.00 0.00 O -HETATM 965 H1 HOH A 322 38.557 8.203 47.510 1.00 0.00 H -HETATM 966 H2 HOH A 322 39.083 7.050 48.338 1.00 0.00 H -HETATM 967 O HOH A 323 42.354 7.751 4.170 1.00 0.00 O -HETATM 968 H1 HOH A 323 43.214 8.172 4.164 1.00 0.00 H -HETATM 969 H2 HOH A 323 42.354 7.190 3.397 1.00 0.00 H -HETATM 970 O HOH A 324 26.287 43.225 6.433 1.00 0.00 O -HETATM 971 H1 HOH A 324 27.095 43.415 6.910 1.00 0.00 H -HETATM 972 H2 HOH A 324 26.560 42.665 5.708 1.00 0.00 H -HETATM 973 O HOH A 325 15.328 47.074 31.602 1.00 0.00 O -HETATM 974 H1 HOH A 325 15.541 47.955 31.295 1.00 0.00 H -HETATM 975 H2 HOH A 325 15.630 46.495 30.905 1.00 0.00 H -HETATM 976 O HOH A 326 24.931 2.659 47.471 1.00 0.00 O -HETATM 977 H1 HOH A 326 24.364 3.280 47.927 1.00 0.00 H -HETATM 978 H2 HOH A 326 24.340 1.977 47.157 1.00 0.00 H -HETATM 979 O HOH A 327 10.336 15.342 3.498 1.00 0.00 O -HETATM 980 H1 HOH A 327 11.191 15.741 3.338 1.00 0.00 H -HETATM 981 H2 HOH A 327 10.245 14.681 2.814 1.00 0.00 H -HETATM 982 O HOH A 328 11.882 45.498 6.294 1.00 0.00 O -HETATM 983 H1 HOH A 328 11.310 46.266 6.298 1.00 0.00 H -HETATM 984 H2 HOH A 328 11.702 45.059 7.123 1.00 0.00 H -HETATM 985 O HOH A 329 29.713 10.436 42.632 1.00 0.00 O -HETATM 986 H1 HOH A 329 30.480 10.321 42.070 1.00 0.00 H -HETATM 987 H2 HOH A 329 29.208 11.131 42.212 1.00 0.00 H -HETATM 988 O HOH A 330 27.176 9.045 22.066 1.00 0.00 O -HETATM 989 H1 HOH A 330 27.934 8.653 22.500 1.00 0.00 H -HETATM 990 H2 HOH A 330 27.545 9.547 21.342 1.00 0.00 H -HETATM 991 O HOH A 331 25.076 28.528 16.864 1.00 0.00 O -HETATM 992 H1 HOH A 331 24.589 28.282 17.650 1.00 0.00 H -HETATM 993 H2 HOH A 331 24.445 29.006 16.328 1.00 0.00 H -HETATM 994 O HOH A 332 22.907 31.426 46.201 1.00 0.00 O -HETATM 995 H1 HOH A 332 23.691 31.366 45.655 1.00 0.00 H -HETATM 996 H2 HOH A 332 23.146 32.032 46.901 1.00 0.00 H -HETATM 997 O HOH A 333 35.961 46.003 29.228 1.00 0.00 O -HETATM 998 H1 HOH A 333 35.362 46.690 29.523 1.00 0.00 H -HETATM 999 H2 HOH A 333 36.118 45.470 30.004 1.00 0.00 H -HETATM 1000 O HOH A 334 38.379 7.679 4.789 1.00 0.00 O -HETATM 1001 H1 HOH A 334 38.771 6.809 4.870 1.00 0.00 H -HETATM 1002 H2 HOH A 334 39.124 8.277 4.759 1.00 0.00 H -HETATM 1003 O HOH A 335 8.890 35.182 23.922 1.00 0.00 O -HETATM 1004 H1 HOH A 335 8.913 35.691 23.112 1.00 0.00 H -HETATM 1005 H2 HOH A 335 8.900 34.271 23.635 1.00 0.00 H -HETATM 1006 O HOH A 336 11.795 5.979 45.336 1.00 0.00 O -HETATM 1007 H1 HOH A 336 10.852 5.817 45.338 1.00 0.00 H -HETATM 1008 H2 HOH A 336 12.189 5.114 45.237 1.00 0.00 H -HETATM 1009 O HOH A 337 35.623 28.253 10.213 1.00 0.00 O -HETATM 1010 H1 HOH A 337 36.228 27.527 10.053 1.00 0.00 H -HETATM 1011 H2 HOH A 337 35.913 28.630 11.041 1.00 0.00 H -HETATM 1012 O HOH A 338 41.832 19.551 14.998 1.00 0.00 O -HETATM 1013 H1 HOH A 338 41.067 19.135 15.395 1.00 0.00 H -HETATM 1014 H2 HOH A 338 42.130 18.928 14.337 1.00 0.00 H -HETATM 1015 O HOH A 339 45.521 18.542 42.449 1.00 0.00 O -HETATM 1016 H1 HOH A 339 45.232 19.116 41.739 1.00 0.00 H -HETATM 1017 H2 HOH A 339 46.454 18.726 42.543 1.00 0.00 H -HETATM 1018 O HOH A 340 22.741 27.510 49.197 1.00 0.00 O -HETATM 1019 H1 HOH A 340 22.427 27.643 48.303 1.00 0.00 H -HETATM 1020 H2 HOH A 340 23.658 27.779 49.174 1.00 0.00 H -HETATM 1021 O HOH A 341 20.249 43.463 45.461 1.00 0.00 O -HETATM 1022 H1 HOH A 341 20.704 44.025 44.833 1.00 0.00 H -HETATM 1023 H2 HOH A 341 20.368 42.577 45.122 1.00 0.00 H -HETATM 1024 O HOH A 342 21.419 10.306 21.366 1.00 0.00 O -HETATM 1025 H1 HOH A 342 20.739 10.729 20.840 1.00 0.00 H -HETATM 1026 H2 HOH A 342 22.137 10.154 20.755 1.00 0.00 H -HETATM 1027 O HOH A 343 2.402 15.944 30.409 1.00 0.00 O -HETATM 1028 H1 HOH A 343 1.648 16.316 30.866 1.00 0.00 H -HETATM 1029 H2 HOH A 343 2.825 16.692 29.991 1.00 0.00 H -HETATM 1030 O HOH A 344 37.478 36.340 44.707 1.00 0.00 O -HETATM 1031 H1 HOH A 344 38.011 36.060 43.962 1.00 0.00 H -HETATM 1032 H2 HOH A 344 37.832 35.858 45.452 1.00 0.00 H -HETATM 1033 O HOH A 345 35.994 31.792 34.554 1.00 0.00 O -HETATM 1034 H1 HOH A 345 35.800 31.226 33.807 1.00 0.00 H -HETATM 1035 H2 HOH A 345 35.460 31.443 35.266 1.00 0.00 H -HETATM 1036 O HOH A 346 42.950 29.794 20.490 1.00 0.00 O -HETATM 1037 H1 HOH A 346 42.024 29.557 20.444 1.00 0.00 H -HETATM 1038 H2 HOH A 346 43.036 30.277 21.310 1.00 0.00 H -HETATM 1039 O HOH A 347 44.292 36.026 25.722 1.00 0.00 O -HETATM 1040 H1 HOH A 347 44.261 35.997 26.678 1.00 0.00 H -HETATM 1041 H2 HOH A 347 43.482 35.603 25.441 1.00 0.00 H -HETATM 1042 O HOH A 348 12.208 10.992 7.252 1.00 0.00 O -HETATM 1043 H1 HOH A 348 11.422 11.003 6.706 1.00 0.00 H -HETATM 1044 H2 HOH A 348 12.728 11.731 6.942 1.00 0.00 H -HETATM 1045 O HOH A 349 3.273 38.819 4.165 1.00 0.00 O -HETATM 1046 H1 HOH A 349 4.078 38.415 4.490 1.00 0.00 H -HETATM 1047 H2 HOH A 349 2.904 38.175 3.564 1.00 0.00 H -HETATM 1048 O HOH A 350 15.404 31.284 4.728 1.00 0.00 O -HETATM 1049 H1 HOH A 350 15.117 30.370 4.726 1.00 0.00 H -HETATM 1050 H2 HOH A 350 15.729 31.437 3.843 1.00 0.00 H -HETATM 1051 O HOH A 351 46.521 46.144 40.751 1.00 0.00 O -HETATM 1052 H1 HOH A 351 47.311 46.524 41.136 1.00 0.00 H -HETATM 1053 H2 HOH A 351 45.801 46.629 41.149 1.00 0.00 H -HETATM 1054 O HOH A 352 30.604 13.371 39.391 1.00 0.00 O -HETATM 1055 H1 HOH A 352 30.389 13.566 40.303 1.00 0.00 H -HETATM 1056 H2 HOH A 352 30.439 12.434 39.298 1.00 0.00 H -HETATM 1057 O HOH A 353 31.239 28.586 45.468 1.00 0.00 O -HETATM 1058 H1 HOH A 353 30.348 28.410 45.769 1.00 0.00 H -HETATM 1059 H2 HOH A 353 31.413 29.485 45.741 1.00 0.00 H -HETATM 1060 O HOH A 354 42.029 44.888 14.794 1.00 0.00 O -HETATM 1061 H1 HOH A 354 42.047 45.419 15.590 1.00 0.00 H -HETATM 1062 H2 HOH A 354 41.525 44.113 15.031 1.00 0.00 H -HETATM 1063 O HOH A 355 27.127 40.644 45.232 1.00 0.00 O -HETATM 1064 H1 HOH A 355 26.422 40.188 45.693 1.00 0.00 H -HETATM 1065 H2 HOH A 355 26.961 40.471 44.307 1.00 0.00 H -HETATM 1066 O HOH A 356 19.759 20.208 44.779 1.00 0.00 O -HETATM 1067 H1 HOH A 356 19.731 20.923 44.143 1.00 0.00 H -HETATM 1068 H2 HOH A 356 20.403 19.597 44.428 1.00 0.00 H -HETATM 1069 O HOH A 357 14.098 7.092 18.711 1.00 0.00 O -HETATM 1070 H1 HOH A 357 13.617 7.837 18.350 1.00 0.00 H -HETATM 1071 H2 HOH A 357 14.857 6.995 18.139 1.00 0.00 H -HETATM 1072 O HOH A 358 1.016 22.030 0.789 1.00 0.00 O -HETATM 1073 H1 HOH A 358 0.338 21.772 1.413 1.00 0.00 H -HETATM 1074 H2 HOH A 358 1.832 21.719 1.177 1.00 0.00 H -HETATM 1075 O HOH A 359 16.962 16.946 41.876 1.00 0.00 O -HETATM 1076 H1 HOH A 359 16.812 17.346 42.732 1.00 0.00 H -HETATM 1077 H2 HOH A 359 16.349 17.389 41.292 1.00 0.00 H -HETATM 1078 O HOH A 360 34.392 3.346 15.906 1.00 0.00 O -HETATM 1079 H1 HOH A 360 34.613 2.923 15.076 1.00 0.00 H -HETATM 1080 H2 HOH A 360 33.455 3.522 15.846 1.00 0.00 H -HETATM 1081 O HOH A 361 29.713 22.219 28.174 1.00 0.00 O -HETATM 1082 H1 HOH A 361 29.819 22.368 29.113 1.00 0.00 H -HETATM 1083 H2 HOH A 361 30.591 22.005 27.863 1.00 0.00 H -HETATM 1084 O HOH A 362 42.481 26.216 41.839 1.00 0.00 O -HETATM 1085 H1 HOH A 362 42.528 25.539 41.165 1.00 0.00 H -HETATM 1086 H2 HOH A 362 43.240 26.772 41.676 1.00 0.00 H -HETATM 1087 O HOH A 363 16.391 1.161 7.720 1.00 0.00 O -HETATM 1088 H1 HOH A 363 15.724 1.314 8.389 1.00 0.00 H -HETATM 1089 H2 HOH A 363 16.939 0.465 8.079 1.00 0.00 H -HETATM 1090 O HOH A 364 35.272 18.709 41.500 1.00 0.00 O -HETATM 1091 H1 HOH A 364 35.281 18.210 40.684 1.00 0.00 H -HETATM 1092 H2 HOH A 364 34.377 19.036 41.574 1.00 0.00 H -HETATM 1093 O HOH A 365 11.281 40.011 4.937 1.00 0.00 O -HETATM 1094 H1 HOH A 365 10.423 39.736 4.614 1.00 0.00 H -HETATM 1095 H2 HOH A 365 11.628 40.577 4.250 1.00 0.00 H -HETATM 1096 O HOH A 366 15.862 7.036 27.479 1.00 0.00 O -HETATM 1097 H1 HOH A 366 14.918 6.887 27.544 1.00 0.00 H -HETATM 1098 H2 HOH A 366 16.162 7.085 28.385 1.00 0.00 H -HETATM 1099 O HOH A 367 21.156 20.898 41.708 1.00 0.00 O -HETATM 1100 H1 HOH A 367 21.508 20.296 41.052 1.00 0.00 H -HETATM 1101 H2 HOH A 367 20.400 20.443 42.072 1.00 0.00 H -HETATM 1102 O HOH A 368 6.694 26.775 28.485 1.00 0.00 O -HETATM 1103 H1 HOH A 368 6.082 27.073 29.158 1.00 0.00 H -HETATM 1104 H2 HOH A 368 7.001 25.926 28.796 1.00 0.00 H -HETATM 1105 O HOH A 369 8.511 12.050 33.311 1.00 0.00 O -HETATM 1106 H1 HOH A 369 8.534 12.478 32.455 1.00 0.00 H -HETATM 1107 H2 HOH A 369 9.255 11.450 33.301 1.00 0.00 H -HETATM 1108 O HOH A 370 44.466 31.420 36.550 1.00 0.00 O -HETATM 1109 H1 HOH A 370 43.889 30.907 37.116 1.00 0.00 H -HETATM 1110 H2 HOH A 370 45.324 31.366 36.966 1.00 0.00 H -HETATM 1111 O HOH A 371 32.242 43.774 17.655 1.00 0.00 O -HETATM 1112 H1 HOH A 371 32.602 44.493 17.135 1.00 0.00 H -HETATM 1113 H2 HOH A 371 31.994 44.176 18.485 1.00 0.00 H -HETATM 1114 O HOH A 372 9.697 9.895 40.272 1.00 0.00 O -HETATM 1115 H1 HOH A 372 10.205 10.406 40.902 1.00 0.00 H -HETATM 1116 H2 HOH A 372 9.225 9.257 40.804 1.00 0.00 H -HETATM 1117 O HOH A 373 3.047 40.160 6.152 1.00 0.00 O -HETATM 1118 H1 HOH A 373 2.366 39.717 6.658 1.00 0.00 H -HETATM 1119 H2 HOH A 373 3.864 39.924 6.588 1.00 0.00 H -HETATM 1120 O HOH A 374 21.380 20.488 37.974 1.00 0.00 O -HETATM 1121 H1 HOH A 374 22.267 20.803 37.798 1.00 0.00 H -HETATM 1122 H2 HOH A 374 21.468 19.944 38.754 1.00 0.00 H -HETATM 1123 O HOH A 375 5.568 19.556 6.381 1.00 0.00 O -HETATM 1124 H1 HOH A 375 5.392 19.131 5.541 1.00 0.00 H -HETATM 1125 H2 HOH A 375 4.864 19.259 6.954 1.00 0.00 H -HETATM 1126 O HOH A 376 41.623 1.526 22.627 1.00 0.00 O -HETATM 1127 H1 HOH A 376 42.304 1.797 23.243 1.00 0.00 H -HETATM 1128 H2 HOH A 376 40.817 1.897 22.979 1.00 0.00 H -HETATM 1129 O HOH A 377 47.604 10.840 41.987 1.00 0.00 O -HETATM 1130 H1 HOH A 377 47.962 10.232 41.340 1.00 0.00 H -HETATM 1131 H2 HOH A 377 46.656 10.764 41.891 1.00 0.00 H -HETATM 1132 O HOH A 378 15.395 23.610 10.410 1.00 0.00 O -HETATM 1133 H1 HOH A 378 15.488 24.261 9.714 1.00 0.00 H -HETATM 1134 H2 HOH A 378 14.538 23.215 10.259 1.00 0.00 H -HETATM 1135 O HOH A 379 26.709 10.386 48.674 1.00 0.00 O -HETATM 1136 H1 HOH A 379 25.822 10.643 48.422 1.00 0.00 H -HETATM 1137 H2 HOH A 379 26.614 10.021 49.552 1.00 0.00 H -HETATM 1138 O HOH A 380 41.528 31.120 38.785 1.00 0.00 O -HETATM 1139 H1 HOH A 380 41.358 30.545 38.040 1.00 0.00 H -HETATM 1140 H2 HOH A 380 42.322 30.770 39.185 1.00 0.00 H -HETATM 1141 O HOH A 381 34.781 14.154 47.936 1.00 0.00 O -HETATM 1142 H1 HOH A 381 35.675 14.493 47.895 1.00 0.00 H -HETATM 1143 H2 HOH A 381 34.397 14.578 48.701 1.00 0.00 H -HETATM 1144 O HOH A 382 20.049 7.606 37.012 1.00 0.00 O -HETATM 1145 H1 HOH A 382 20.324 6.821 37.486 1.00 0.00 H -HETATM 1146 H2 HOH A 382 20.836 7.907 36.563 1.00 0.00 H -HETATM 1147 O HOH A 383 39.898 5.803 22.446 1.00 0.00 O -HETATM 1148 H1 HOH A 383 39.939 5.138 21.759 1.00 0.00 H -HETATM 1149 H2 HOH A 383 40.032 6.632 21.989 1.00 0.00 H -HETATM 1150 O HOH A 384 14.548 1.529 22.861 1.00 0.00 O -HETATM 1151 H1 HOH A 384 14.651 1.399 21.919 1.00 0.00 H -HETATM 1152 H2 HOH A 384 14.437 0.649 23.216 1.00 0.00 H -HETATM 1153 O HOH A 385 32.834 27.195 6.141 1.00 0.00 O -HETATM 1154 H1 HOH A 385 32.026 27.244 6.652 1.00 0.00 H -HETATM 1155 H2 HOH A 385 32.542 27.100 5.236 1.00 0.00 H -HETATM 1156 O HOH A 386 32.644 19.748 36.820 1.00 0.00 O -HETATM 1157 H1 HOH A 386 33.165 19.436 37.560 1.00 0.00 H -HETATM 1158 H2 HOH A 386 31.828 20.056 37.211 1.00 0.00 H -HETATM 1159 O HOH A 387 45.633 27.292 35.369 1.00 0.00 O -HETATM 1160 H1 HOH A 387 46.415 27.271 35.921 1.00 0.00 H -HETATM 1161 H2 HOH A 387 45.023 27.861 35.835 1.00 0.00 H -HETATM 1162 O HOH A 388 21.952 11.312 49.083 1.00 0.00 O -HETATM 1163 H1 HOH A 388 22.699 10.772 49.344 1.00 0.00 H -HETATM 1164 H2 HOH A 388 21.547 11.577 49.906 1.00 0.00 H -HETATM 1165 O HOH A 389 7.951 8.438 6.246 1.00 0.00 O -HETATM 1166 H1 HOH A 389 8.426 9.064 6.793 1.00 0.00 H -HETATM 1167 H2 HOH A 389 7.028 8.631 6.404 1.00 0.00 H -HETATM 1168 O HOH A 390 0.708 49.805 8.993 1.00 0.00 O -HETATM 1169 H1 HOH A 390 0.167 49.941 9.771 1.00 0.00 H -HETATM 1170 H2 HOH A 390 1.355 49.154 9.259 1.00 0.00 H -HETATM 1171 O HOH A 391 43.692 17.357 6.955 1.00 0.00 O -HETATM 1172 H1 HOH A 391 43.360 16.785 7.647 1.00 0.00 H -HETATM 1173 H2 HOH A 391 43.359 18.225 7.178 1.00 0.00 H -HETATM 1174 O HOH A 392 5.320 2.407 42.237 1.00 0.00 O -HETATM 1175 H1 HOH A 392 4.861 2.599 43.055 1.00 0.00 H -HETATM 1176 H2 HOH A 392 6.247 2.446 42.465 1.00 0.00 H -HETATM 1177 O HOH A 393 34.082 11.187 12.480 1.00 0.00 O -HETATM 1178 H1 HOH A 393 33.747 11.783 13.150 1.00 0.00 H -HETATM 1179 H2 HOH A 393 33.892 10.313 12.817 1.00 0.00 H -HETATM 1180 O HOH A 394 37.721 0.797 36.590 1.00 0.00 O -HETATM 1181 H1 HOH A 394 38.463 0.689 35.994 1.00 0.00 H -HETATM 1182 H2 HOH A 394 37.163 0.040 36.421 1.00 0.00 H -HETATM 1183 O HOH A 395 4.154 43.336 3.063 1.00 0.00 O -HETATM 1184 H1 HOH A 395 4.059 42.673 2.379 1.00 0.00 H -HETATM 1185 H2 HOH A 395 3.577 44.047 2.792 1.00 0.00 H -HETATM 1186 O HOH A 396 28.037 32.725 44.787 1.00 0.00 O -HETATM 1187 H1 HOH A 396 27.667 32.485 45.637 1.00 0.00 H -HETATM 1188 H2 HOH A 396 27.441 33.388 44.443 1.00 0.00 H -HETATM 1189 O HOH A 397 4.134 33.571 41.198 1.00 0.00 O -HETATM 1190 H1 HOH A 397 3.951 33.884 42.084 1.00 0.00 H -HETATM 1191 H2 HOH A 397 3.273 33.432 40.808 1.00 0.00 H -HETATM 1192 O HOH A 398 4.473 11.037 3.766 1.00 0.00 O -HETATM 1193 H1 HOH A 398 4.581 11.108 4.715 1.00 0.00 H -HETATM 1194 H2 HOH A 398 4.800 10.165 3.551 1.00 0.00 H -HETATM 1195 O HOH A 399 26.641 9.590 14.746 1.00 0.00 O -HETATM 1196 H1 HOH A 399 26.826 10.246 15.418 1.00 0.00 H -HETATM 1197 H2 HOH A 399 25.811 9.198 15.013 1.00 0.00 H -HETATM 1198 O HOH A 400 29.377 1.097 13.778 1.00 0.00 O -HETATM 1199 H1 HOH A 400 30.291 1.223 13.522 1.00 0.00 H -HETATM 1200 H2 HOH A 400 29.395 1.068 14.733 1.00 0.00 H -HETATM 1201 O HOH A 401 0.865 28.865 21.101 1.00 0.00 O -HETATM 1202 H1 HOH A 401 1.157 28.618 20.223 1.00 0.00 H -HETATM 1203 H2 HOH A 401 0.008 28.452 21.196 1.00 0.00 H -HETATM 1204 O HOH A 402 49.681 10.041 0.155 1.00 0.00 O -HETATM 1205 H1 HOH A 402 49.978 10.893 0.476 1.00 0.00 H -HETATM 1206 H2 HOH A 402 49.988 9.417 0.810 1.00 0.00 H -HETATM 1207 O HOH A 403 7.167 18.402 7.399 1.00 0.00 O -HETATM 1208 H1 HOH A 403 7.746 17.874 6.848 1.00 0.00 H -HETATM 1209 H2 HOH A 403 6.713 17.767 7.950 1.00 0.00 H -HETATM 1210 O HOH A 404 38.182 14.723 35.098 1.00 0.00 O -HETATM 1211 H1 HOH A 404 37.645 15.221 34.481 1.00 0.00 H -HETATM 1212 H2 HOH A 404 39.073 14.803 34.763 1.00 0.00 H -HETATM 1213 O HOH A 405 6.049 23.764 30.633 1.00 0.00 O -HETATM 1214 H1 HOH A 405 6.459 23.545 29.796 1.00 0.00 H -HETATM 1215 H2 HOH A 405 5.389 24.419 30.414 1.00 0.00 H -HETATM 1216 O HOH A 406 49.439 35.728 26.656 1.00 0.00 O -HETATM 1217 H1 HOH A 406 48.623 35.967 27.096 1.00 0.00 H -HETATM 1218 H2 HOH A 406 49.557 34.800 26.853 1.00 0.00 H -HETATM 1219 O HOH A 407 30.139 19.937 22.581 1.00 0.00 O -HETATM 1220 H1 HOH A 407 31.009 19.967 22.980 1.00 0.00 H -HETATM 1221 H2 HOH A 407 29.878 20.853 22.501 1.00 0.00 H -HETATM 1222 O HOH A 408 34.622 1.037 45.961 1.00 0.00 O -HETATM 1223 H1 HOH A 408 34.118 1.451 45.260 1.00 0.00 H -HETATM 1224 H2 HOH A 408 35.452 1.510 45.973 1.00 0.00 H -HETATM 1225 O HOH A 409 22.426 2.852 26.734 1.00 0.00 O -HETATM 1226 H1 HOH A 409 21.907 3.011 25.945 1.00 0.00 H -HETATM 1227 H2 HOH A 409 23.321 3.069 26.481 1.00 0.00 H -HETATM 1228 O HOH A 410 48.907 1.615 6.596 1.00 0.00 O -HETATM 1229 H1 HOH A 410 47.988 1.858 6.481 1.00 0.00 H -HETATM 1230 H2 HOH A 410 49.144 1.174 5.782 1.00 0.00 H -HETATM 1231 O HOH A 411 28.491 6.421 21.953 1.00 0.00 O -HETATM 1232 H1 HOH A 411 29.126 6.954 21.475 1.00 0.00 H -HETATM 1233 H2 HOH A 411 28.969 6.103 22.717 1.00 0.00 H -HETATM 1234 O HOH A 412 37.650 29.237 24.398 1.00 0.00 O -HETATM 1235 H1 HOH A 412 37.392 29.751 23.633 1.00 0.00 H -HETATM 1236 H2 HOH A 412 36.966 29.404 25.043 1.00 0.00 H -HETATM 1237 O HOH A 413 21.676 24.183 9.455 1.00 0.00 O -HETATM 1238 H1 HOH A 413 21.985 25.042 9.165 1.00 0.00 H -HETATM 1239 H2 HOH A 413 21.901 23.591 8.739 1.00 0.00 H -HETATM 1240 O HOH A 414 9.909 41.396 14.845 1.00 0.00 O -HETATM 1241 H1 HOH A 414 9.393 41.283 14.046 1.00 0.00 H -HETATM 1242 H2 HOH A 414 9.945 42.341 14.977 1.00 0.00 H -HETATM 1243 O HOH A 415 25.375 33.094 45.314 1.00 0.00 O -HETATM 1244 H1 HOH A 415 24.943 33.004 44.465 1.00 0.00 H -HETATM 1245 H2 HOH A 415 25.427 34.036 45.461 1.00 0.00 H -HETATM 1246 O HOH A 416 36.467 12.408 47.503 1.00 0.00 O -HETATM 1247 H1 HOH A 416 36.119 11.605 47.890 1.00 0.00 H -HETATM 1248 H2 HOH A 416 36.328 12.303 46.563 1.00 0.00 H -HETATM 1249 O HOH A 417 2.777 20.956 34.398 1.00 0.00 O -HETATM 1250 H1 HOH A 417 3.309 21.630 33.976 1.00 0.00 H -HETATM 1251 H2 HOH A 417 2.347 21.405 35.123 1.00 0.00 H -HETATM 1252 O HOH A 418 18.044 11.418 8.355 1.00 0.00 O -HETATM 1253 H1 HOH A 418 17.738 11.419 7.447 1.00 0.00 H -HETATM 1254 H2 HOH A 418 18.895 10.985 8.322 1.00 0.00 H -HETATM 1255 O HOH A 419 23.820 7.700 12.839 1.00 0.00 O -HETATM 1256 H1 HOH A 419 22.939 7.416 13.083 1.00 0.00 H -HETATM 1257 H2 HOH A 419 24.195 8.048 13.646 1.00 0.00 H -HETATM 1258 O HOH A 420 32.094 44.104 46.364 1.00 0.00 O -HETATM 1259 H1 HOH A 420 32.304 44.599 47.156 1.00 0.00 H -HETATM 1260 H2 HOH A 420 31.207 43.781 46.508 1.00 0.00 H -HETATM 1261 O HOH A 421 37.792 7.072 0.865 1.00 0.00 O -HETATM 1262 H1 HOH A 421 38.616 7.200 0.394 1.00 0.00 H -HETATM 1263 H2 HOH A 421 37.442 6.252 0.521 1.00 0.00 H -HETATM 1264 O HOH A 422 26.776 38.527 38.523 1.00 0.00 O -HETATM 1265 H1 HOH A 422 26.216 39.082 37.979 1.00 0.00 H -HETATM 1266 H2 HOH A 422 27.648 38.620 38.145 1.00 0.00 H -HETATM 1267 O HOH A 423 7.105 1.238 38.971 1.00 0.00 O -HETATM 1268 H1 HOH A 423 6.443 1.893 38.752 1.00 0.00 H -HETATM 1269 H2 HOH A 423 6.873 0.474 38.446 1.00 0.00 H -HETATM 1270 O HOH A 424 42.793 17.860 40.315 1.00 0.00 O -HETATM 1271 H1 HOH A 424 43.312 18.382 40.927 1.00 0.00 H -HETATM 1272 H2 HOH A 424 41.909 17.872 40.678 1.00 0.00 H -HETATM 1273 O HOH A 425 37.140 7.710 40.839 1.00 0.00 O -HETATM 1274 H1 HOH A 425 37.799 8.345 40.559 1.00 0.00 H -HETATM 1275 H2 HOH A 425 37.347 7.536 41.756 1.00 0.00 H -HETATM 1276 O HOH A 426 1.389 11.119 46.678 1.00 0.00 O -HETATM 1277 H1 HOH A 426 2.216 11.528 46.421 1.00 0.00 H -HETATM 1278 H2 HOH A 426 1.154 10.565 45.936 1.00 0.00 H -HETATM 1279 O HOH A 427 2.955 26.475 11.324 1.00 0.00 O -HETATM 1280 H1 HOH A 427 3.275 26.080 10.512 1.00 0.00 H -HETATM 1281 H2 HOH A 427 3.586 26.205 11.989 1.00 0.00 H -HETATM 1282 O HOH A 428 46.081 42.777 6.507 1.00 0.00 O -HETATM 1283 H1 HOH A 428 45.489 42.708 5.758 1.00 0.00 H -HETATM 1284 H2 HOH A 428 45.562 43.202 7.187 1.00 0.00 H -HETATM 1285 O HOH A 429 25.597 21.744 2.830 1.00 0.00 O -HETATM 1286 H1 HOH A 429 25.313 21.463 3.700 1.00 0.00 H -HETATM 1287 H2 HOH A 429 26.466 22.117 2.968 1.00 0.00 H -HETATM 1288 O HOH A 430 23.734 13.642 37.415 1.00 0.00 O -HETATM 1289 H1 HOH A 430 23.873 13.599 38.361 1.00 0.00 H -HETATM 1290 H2 HOH A 430 24.604 13.788 37.049 1.00 0.00 H -HETATM 1291 O HOH A 431 9.066 32.045 4.261 1.00 0.00 O -HETATM 1292 H1 HOH A 431 8.734 32.765 4.797 1.00 0.00 H -HETATM 1293 H2 HOH A 431 8.535 32.069 3.467 1.00 0.00 H -HETATM 1294 O HOH A 432 37.143 5.609 23.264 1.00 0.00 O -HETATM 1295 H1 HOH A 432 37.213 5.201 22.401 1.00 0.00 H -HETATM 1296 H2 HOH A 432 37.067 4.876 23.872 1.00 0.00 H -HETATM 1297 O HOH A 433 33.589 34.991 21.106 1.00 0.00 O -HETATM 1298 H1 HOH A 433 33.084 34.827 21.902 1.00 0.00 H -HETATM 1299 H2 HOH A 433 34.253 34.304 21.095 1.00 0.00 H -HETATM 1300 O HOH A 434 6.524 48.156 13.237 1.00 0.00 O -HETATM 1301 H1 HOH A 434 6.347 48.989 12.800 1.00 0.00 H -HETATM 1302 H2 HOH A 434 7.284 48.329 13.790 1.00 0.00 H -HETATM 1303 O HOH A 435 48.983 34.572 42.208 1.00 0.00 O -HETATM 1304 H1 HOH A 435 48.106 34.455 41.841 1.00 0.00 H -HETATM 1305 H2 HOH A 435 48.939 34.166 43.072 1.00 0.00 H -HETATM 1306 O HOH A 436 39.666 25.951 42.669 1.00 0.00 O -HETATM 1307 H1 HOH A 436 38.840 26.401 42.491 1.00 0.00 H -HETATM 1308 H2 HOH A 436 40.208 26.128 41.902 1.00 0.00 H -HETATM 1309 O HOH A 437 6.177 34.201 48.799 1.00 0.00 O -HETATM 1310 H1 HOH A 437 5.582 34.593 48.160 1.00 0.00 H -HETATM 1311 H2 HOH A 437 7.016 34.630 48.643 1.00 0.00 H -HETATM 1312 O HOH A 438 30.861 26.831 19.978 1.00 0.00 O -HETATM 1313 H1 HOH A 438 31.187 26.154 19.385 1.00 0.00 H -HETATM 1314 H2 HOH A 438 29.912 26.813 19.867 1.00 0.00 H -HETATM 1315 O HOH A 439 43.541 22.772 33.716 1.00 0.00 O -HETATM 1316 H1 HOH A 439 42.778 23.341 33.822 1.00 0.00 H -HETATM 1317 H2 HOH A 439 43.334 21.992 34.227 1.00 0.00 H -HETATM 1318 O HOH A 440 33.318 15.176 42.636 1.00 0.00 O -HETATM 1319 H1 HOH A 440 34.072 14.595 42.537 1.00 0.00 H -HETATM 1320 H2 HOH A 440 32.869 15.135 41.794 1.00 0.00 H -HETATM 1321 O HOH A 441 10.458 48.320 2.173 1.00 0.00 O -HETATM 1322 H1 HOH A 441 9.650 47.808 2.144 1.00 0.00 H -HETATM 1323 H2 HOH A 441 10.252 49.065 2.735 1.00 0.00 H -HETATM 1324 O HOH A 442 10.861 38.472 14.912 1.00 0.00 O -HETATM 1325 H1 HOH A 442 11.506 38.336 14.218 1.00 0.00 H -HETATM 1326 H2 HOH A 442 10.111 37.939 14.654 1.00 0.00 H -HETATM 1327 O HOH A 443 5.232 31.138 48.330 1.00 0.00 O -HETATM 1328 H1 HOH A 443 5.559 31.028 47.437 1.00 0.00 H -HETATM 1329 H2 HOH A 443 5.846 30.649 48.875 1.00 0.00 H -HETATM 1330 O HOH A 444 19.833 42.686 38.232 1.00 0.00 O -HETATM 1331 H1 HOH A 444 19.703 43.430 38.820 1.00 0.00 H -HETATM 1332 H2 HOH A 444 19.334 41.974 38.630 1.00 0.00 H -HETATM 1333 O HOH A 445 15.179 41.690 46.677 1.00 0.00 O -HETATM 1334 H1 HOH A 445 15.342 42.307 45.963 1.00 0.00 H -HETATM 1335 H2 HOH A 445 14.576 41.047 46.308 1.00 0.00 H -HETATM 1336 O HOH A 446 40.714 25.294 30.915 1.00 0.00 O -HETATM 1337 H1 HOH A 446 41.370 24.855 30.373 1.00 0.00 H -HETATM 1338 H2 HOH A 446 40.902 26.226 30.815 1.00 0.00 H -HETATM 1339 O HOH A 447 18.569 25.722 26.988 1.00 0.00 O -HETATM 1340 H1 HOH A 447 19.158 24.969 27.034 1.00 0.00 H -HETATM 1341 H2 HOH A 447 18.452 25.881 26.053 1.00 0.00 H -HETATM 1342 O HOH A 448 43.175 14.613 16.264 1.00 0.00 O -HETATM 1343 H1 HOH A 448 43.431 15.394 16.755 1.00 0.00 H -HETATM 1344 H2 HOH A 448 43.630 14.692 15.428 1.00 0.00 H -HETATM 1345 O HOH A 449 45.570 14.573 11.790 1.00 0.00 O -HETATM 1346 H1 HOH A 449 44.998 15.257 11.444 1.00 0.00 H -HETATM 1347 H2 HOH A 449 45.121 13.755 11.585 1.00 0.00 H -HETATM 1348 O HOH A 450 24.943 3.463 28.892 1.00 0.00 O -HETATM 1349 H1 HOH A 450 24.906 2.557 29.198 1.00 0.00 H -HETATM 1350 H2 HOH A 450 25.442 3.925 29.563 1.00 0.00 H -HETATM 1351 O HOH A 451 45.393 24.068 44.295 1.00 0.00 O -HETATM 1352 H1 HOH A 451 45.123 23.319 43.762 1.00 0.00 H -HETATM 1353 H2 HOH A 451 45.572 24.762 43.664 1.00 0.00 H -HETATM 1354 O HOH A 452 42.067 47.174 12.223 1.00 0.00 O -HETATM 1355 H1 HOH A 452 42.611 46.535 11.761 1.00 0.00 H -HETATM 1356 H2 HOH A 452 42.620 47.949 12.302 1.00 0.00 H -HETATM 1357 O HOH A 453 28.110 13.583 21.096 1.00 0.00 O -HETATM 1358 H1 HOH A 453 28.029 12.979 20.358 1.00 0.00 H -HETATM 1359 H2 HOH A 453 28.856 13.256 21.595 1.00 0.00 H -HETATM 1360 O HOH A 454 3.600 15.127 47.181 1.00 0.00 O -HETATM 1361 H1 HOH A 454 3.440 14.648 47.995 1.00 0.00 H -HETATM 1362 H2 HOH A 454 4.416 15.600 47.335 1.00 0.00 H -HETATM 1363 O HOH A 455 7.303 47.726 16.231 1.00 0.00 O -HETATM 1364 H1 HOH A 455 6.400 48.013 16.098 1.00 0.00 H -HETATM 1365 H2 HOH A 455 7.739 48.475 16.633 1.00 0.00 H -HETATM 1366 O HOH A 456 20.535 48.278 45.797 1.00 0.00 O -HETATM 1367 H1 HOH A 456 20.203 49.176 45.821 1.00 0.00 H -HETATM 1368 H2 HOH A 456 20.490 48.028 44.876 1.00 0.00 H -HETATM 1369 O HOH A 457 11.327 46.165 10.474 1.00 0.00 O -HETATM 1370 H1 HOH A 457 11.611 46.023 11.377 1.00 0.00 H -HETATM 1371 H2 HOH A 457 11.991 46.741 10.100 1.00 0.00 H -HETATM 1372 O HOH A 458 8.074 40.274 19.515 1.00 0.00 O -HETATM 1373 H1 HOH A 458 7.608 39.440 19.447 1.00 0.00 H -HETATM 1374 H2 HOH A 458 8.116 40.452 20.453 1.00 0.00 H -HETATM 1375 O HOH A 459 20.592 26.488 30.111 1.00 0.00 O -HETATM 1376 H1 HOH A 459 20.195 27.329 30.338 1.00 0.00 H -HETATM 1377 H2 HOH A 459 19.955 26.066 29.538 1.00 0.00 H -HETATM 1378 O HOH A 460 7.357 10.997 34.868 1.00 0.00 O -HETATM 1379 H1 HOH A 460 6.524 11.319 35.211 1.00 0.00 H -HETATM 1380 H2 HOH A 460 7.480 10.149 35.290 1.00 0.00 H -HETATM 1381 O HOH A 461 24.196 37.331 2.275 1.00 0.00 O -HETATM 1382 H1 HOH A 461 24.287 36.415 2.540 1.00 0.00 H -HETATM 1383 H2 HOH A 461 24.734 37.409 1.489 1.00 0.00 H -HETATM 1384 O HOH A 462 12.198 32.956 21.617 1.00 0.00 O -HETATM 1385 H1 HOH A 462 12.545 32.077 21.468 1.00 0.00 H -HETATM 1386 H2 HOH A 462 11.956 33.271 20.748 1.00 0.00 H -HETATM 1387 O HOH A 463 6.819 11.167 39.327 1.00 0.00 O -HETATM 1388 H1 HOH A 463 6.195 11.892 39.292 1.00 0.00 H -HETATM 1389 H2 HOH A 463 6.402 10.515 39.887 1.00 0.00 H -HETATM 1390 O HOH A 464 1.800 36.337 2.966 1.00 0.00 O -HETATM 1391 H1 HOH A 464 0.867 36.143 2.869 1.00 0.00 H -HETATM 1392 H2 HOH A 464 2.191 36.060 2.139 1.00 0.00 H -HETATM 1393 O HOH A 465 40.353 2.300 37.792 1.00 0.00 O -HETATM 1394 H1 HOH A 465 39.799 3.078 37.860 1.00 0.00 H -HETATM 1395 H2 HOH A 465 40.826 2.267 38.622 1.00 0.00 H -HETATM 1396 O HOH A 466 10.399 46.720 37.359 1.00 0.00 O -HETATM 1397 H1 HOH A 466 10.648 47.066 38.217 1.00 0.00 H -HETATM 1398 H2 HOH A 466 11.207 46.730 36.851 1.00 0.00 H -HETATM 1399 O HOH A 467 17.384 19.886 49.152 1.00 0.00 O -HETATM 1400 H1 HOH A 467 16.689 19.344 48.778 1.00 0.00 H -HETATM 1401 H2 HOH A 467 17.571 19.487 50.000 1.00 0.00 H -HETATM 1402 O HOH A 468 16.739 47.936 49.202 1.00 0.00 O -HETATM 1403 H1 HOH A 468 16.293 48.750 49.437 1.00 0.00 H -HETATM 1404 H2 HOH A 468 16.054 47.270 49.226 1.00 0.00 H -HETATM 1405 O HOH A 469 18.046 13.611 6.777 1.00 0.00 O -HETATM 1406 H1 HOH A 469 18.211 14.135 5.992 1.00 0.00 H -HETATM 1407 H2 HOH A 469 17.635 14.218 7.390 1.00 0.00 H -HETATM 1408 O HOH A 470 34.896 42.873 24.352 1.00 0.00 O -HETATM 1409 H1 HOH A 470 35.281 42.080 24.725 1.00 0.00 H -HETATM 1410 H2 HOH A 470 34.518 43.333 25.099 1.00 0.00 H -HETATM 1411 O HOH A 471 34.529 47.055 40.110 1.00 0.00 O -HETATM 1412 H1 HOH A 471 34.559 46.363 40.772 1.00 0.00 H -HETATM 1413 H2 HOH A 471 33.714 47.522 40.286 1.00 0.00 H -HETATM 1414 O HOH A 472 48.296 44.341 13.000 1.00 0.00 O -HETATM 1415 H1 HOH A 472 48.074 44.017 12.126 1.00 0.00 H -HETATM 1416 H2 HOH A 472 48.568 45.246 12.860 1.00 0.00 H -HETATM 1417 O HOH A 473 42.828 37.819 12.516 1.00 0.00 O -HETATM 1418 H1 HOH A 473 42.698 38.568 13.098 1.00 0.00 H -HETATM 1419 H2 HOH A 473 42.218 37.157 12.836 1.00 0.00 H -HETATM 1420 O HOH A 474 26.864 15.352 38.715 1.00 0.00 O -HETATM 1421 H1 HOH A 474 26.539 14.512 39.039 1.00 0.00 H -HETATM 1422 H2 HOH A 474 26.401 15.487 37.890 1.00 0.00 H -HETATM 1423 O HOH A 475 35.284 36.306 49.313 1.00 0.00 O -HETATM 1424 H1 HOH A 475 35.238 37.025 48.683 1.00 0.00 H -HETATM 1425 H2 HOH A 475 35.896 36.608 49.981 1.00 0.00 H -HETATM 1426 O HOH A 476 3.377 13.450 30.180 1.00 0.00 O -HETATM 1427 H1 HOH A 476 2.601 13.560 29.630 1.00 0.00 H -HETATM 1428 H2 HOH A 476 4.102 13.759 29.640 1.00 0.00 H -HETATM 1429 O HOH A 477 39.947 15.283 17.128 1.00 0.00 O -HETATM 1430 H1 HOH A 477 39.555 14.501 16.740 1.00 0.00 H -HETATM 1431 H2 HOH A 477 39.234 15.919 17.163 1.00 0.00 H -HETATM 1432 O HOH A 478 38.030 11.041 18.215 1.00 0.00 O -HETATM 1433 H1 HOH A 478 38.094 11.767 17.594 1.00 0.00 H -HETATM 1434 H2 HOH A 478 38.604 10.366 17.858 1.00 0.00 H -HETATM 1435 O HOH A 479 36.495 47.555 15.670 1.00 0.00 O -HETATM 1436 H1 HOH A 479 36.560 47.554 14.715 1.00 0.00 H -HETATM 1437 H2 HOH A 479 37.117 46.888 15.955 1.00 0.00 H -HETATM 1438 O HOH A 480 12.083 20.199 16.643 1.00 0.00 O -HETATM 1439 H1 HOH A 480 11.576 19.391 16.734 1.00 0.00 H -HETATM 1440 H2 HOH A 480 12.957 19.972 16.955 1.00 0.00 H -HETATM 1441 O HOH A 481 17.977 37.766 37.247 1.00 0.00 O -HETATM 1442 H1 HOH A 481 17.134 37.366 37.460 1.00 0.00 H -HETATM 1443 H2 HOH A 481 17.773 38.422 36.584 1.00 0.00 H -HETATM 1444 O HOH A 482 28.319 48.616 31.439 1.00 0.00 O -HETATM 1445 H1 HOH A 482 29.092 49.174 31.350 1.00 0.00 H -HETATM 1446 H2 HOH A 482 28.583 47.935 32.055 1.00 0.00 H -HETATM 1447 O HOH A 483 36.826 16.481 7.807 1.00 0.00 O -HETATM 1448 H1 HOH A 483 37.411 16.667 8.542 1.00 0.00 H -HETATM 1449 H2 HOH A 483 35.973 16.807 8.089 1.00 0.00 H -HETATM 1450 O HOH A 484 4.694 5.743 33.621 1.00 0.00 O -HETATM 1451 H1 HOH A 484 3.990 6.033 33.040 1.00 0.00 H -HETATM 1452 H2 HOH A 484 4.937 6.525 34.114 1.00 0.00 H -HETATM 1453 O HOH A 485 46.778 15.439 31.782 1.00 0.00 O -HETATM 1454 H1 HOH A 485 47.699 15.384 31.527 1.00 0.00 H -HETATM 1455 H2 HOH A 485 46.671 16.330 32.110 1.00 0.00 H -HETATM 1456 O HOH A 486 48.080 32.670 25.129 1.00 0.00 O -HETATM 1457 H1 HOH A 486 47.698 32.290 25.921 1.00 0.00 H -HETATM 1458 H2 HOH A 486 48.659 33.360 25.448 1.00 0.00 H -HETATM 1459 O HOH A 487 25.928 38.356 35.138 1.00 0.00 O -HETATM 1460 H1 HOH A 487 25.343 37.720 35.550 1.00 0.00 H -HETATM 1461 H2 HOH A 487 26.765 37.902 35.063 1.00 0.00 H -HETATM 1462 O HOH A 488 14.267 4.109 10.382 1.00 0.00 O -HETATM 1463 H1 HOH A 488 13.877 4.087 11.256 1.00 0.00 H -HETATM 1464 H2 HOH A 488 15.142 3.743 10.499 1.00 0.00 H -HETATM 1465 O HOH A 489 48.095 32.187 48.677 1.00 0.00 O -HETATM 1466 H1 HOH A 489 48.087 33.137 48.555 1.00 0.00 H -HETATM 1467 H2 HOH A 489 47.456 32.027 49.368 1.00 0.00 H -HETATM 1468 O HOH A 490 44.464 28.578 31.333 1.00 0.00 O -HETATM 1469 H1 HOH A 490 45.387 28.777 31.177 1.00 0.00 H -HETATM 1470 H2 HOH A 490 44.335 28.740 32.265 1.00 0.00 H -HETATM 1471 O HOH A 491 40.751 24.429 48.375 1.00 0.00 O -HETATM 1472 H1 HOH A 491 41.117 24.988 47.690 1.00 0.00 H -HETATM 1473 H2 HOH A 491 41.316 23.659 48.388 1.00 0.00 H -HETATM 1474 O HOH A 492 18.874 18.615 10.465 1.00 0.00 O -HETATM 1475 H1 HOH A 492 18.780 19.540 10.691 1.00 0.00 H -HETATM 1476 H2 HOH A 492 19.652 18.579 9.912 1.00 0.00 H -HETATM 1477 O HOH A 493 15.185 26.412 8.602 1.00 0.00 O -HETATM 1478 H1 HOH A 493 15.647 25.751 8.085 1.00 0.00 H -HETATM 1479 H2 HOH A 493 14.289 26.087 8.666 1.00 0.00 H -HETATM 1480 O HOH A 494 5.260 4.821 29.279 1.00 0.00 O -HETATM 1481 H1 HOH A 494 4.570 4.188 29.083 1.00 0.00 H -HETATM 1482 H2 HOH A 494 4.814 5.529 29.740 1.00 0.00 H -HETATM 1483 O HOH A 495 35.061 36.965 32.492 1.00 0.00 O -HETATM 1484 H1 HOH A 495 34.111 36.976 32.377 1.00 0.00 H -HETATM 1485 H2 HOH A 495 35.405 37.377 31.702 1.00 0.00 H -HETATM 1486 O HOH A 496 41.508 20.141 44.880 1.00 0.00 O -HETATM 1487 H1 HOH A 496 40.984 20.922 45.060 1.00 0.00 H -HETATM 1488 H2 HOH A 496 40.869 19.473 44.635 1.00 0.00 H -HETATM 1489 O HOH A 497 42.463 29.320 29.895 1.00 0.00 O -HETATM 1490 H1 HOH A 497 41.952 29.553 30.670 1.00 0.00 H -HETATM 1491 H2 HOH A 497 43.246 29.866 29.949 1.00 0.00 H -HETATM 1492 O HOH A 498 17.473 42.760 4.730 1.00 0.00 O -HETATM 1493 H1 HOH A 498 17.936 42.588 5.550 1.00 0.00 H -HETATM 1494 H2 HOH A 498 17.589 41.964 4.215 1.00 0.00 H -HETATM 1495 O HOH A 499 11.106 27.378 17.855 1.00 0.00 O -HETATM 1496 H1 HOH A 499 10.893 26.652 18.441 1.00 0.00 H -HETATM 1497 H2 HOH A 499 12.040 27.281 17.680 1.00 0.00 H -HETATM 1498 O HOH A 500 44.361 14.106 20.734 1.00 0.00 O -HETATM 1499 H1 HOH A 500 44.760 13.767 21.535 1.00 0.00 H -HETATM 1500 H2 HOH A 500 44.643 15.018 20.690 1.00 0.00 H -HETATM 1501 O HOH A 501 27.426 10.055 38.622 1.00 0.00 O -HETATM 1502 H1 HOH A 501 28.069 9.627 39.188 1.00 0.00 H -HETATM 1503 H2 HOH A 501 27.192 10.857 39.085 1.00 0.00 H -HETATM 1504 O HOH A 502 47.519 34.346 39.568 1.00 0.00 O -HETATM 1505 H1 HOH A 502 47.788 33.460 39.324 1.00 0.00 H -HETATM 1506 H2 HOH A 502 48.315 34.869 39.493 1.00 0.00 H -HETATM 1507 O HOH A 503 30.931 18.586 39.356 1.00 0.00 O -HETATM 1508 H1 HOH A 503 30.783 17.755 39.808 1.00 0.00 H -HETATM 1509 H2 HOH A 503 31.777 18.890 39.680 1.00 0.00 H -HETATM 1510 O HOH A 504 23.878 25.866 19.617 1.00 0.00 O -HETATM 1511 H1 HOH A 504 23.196 25.212 19.461 1.00 0.00 H -HETATM 1512 H2 HOH A 504 24.163 26.131 18.745 1.00 0.00 H -HETATM 1513 O HOH A 505 39.871 38.648 26.547 1.00 0.00 O -HETATM 1514 H1 HOH A 505 39.882 38.421 27.477 1.00 0.00 H -HETATM 1515 H2 HOH A 505 39.371 37.947 26.134 1.00 0.00 H -HETATM 1516 O HOH A 506 2.525 22.786 11.397 1.00 0.00 O -HETATM 1517 H1 HOH A 506 1.801 22.159 11.390 1.00 0.00 H -HETATM 1518 H2 HOH A 506 3.023 22.571 12.183 1.00 0.00 H -HETATM 1519 O HOH A 507 26.265 0.495 11.192 1.00 0.00 O -HETATM 1520 H1 HOH A 507 27.089 0.859 10.869 1.00 0.00 H -HETATM 1521 H2 HOH A 507 26.099 0.960 12.010 1.00 0.00 H -HETATM 1522 O HOH A 508 29.412 10.031 27.915 1.00 0.00 O -HETATM 1523 H1 HOH A 508 29.870 9.396 28.466 1.00 0.00 H -HETATM 1524 H2 HOH A 508 29.296 10.797 28.473 1.00 0.00 H -HETATM 1525 O HOH A 509 27.565 36.541 49.230 1.00 0.00 O -HETATM 1526 H1 HOH A 509 26.842 36.445 48.610 1.00 0.00 H -HETATM 1527 H2 HOH A 509 28.019 37.334 48.952 1.00 0.00 H -HETATM 1528 O HOH A 510 15.032 23.020 16.730 1.00 0.00 O -HETATM 1529 H1 HOH A 510 15.150 22.883 15.790 1.00 0.00 H -HETATM 1530 H2 HOH A 510 15.906 22.916 17.101 1.00 0.00 H -HETATM 1531 O HOH A 511 25.643 19.306 49.519 1.00 0.00 O -HETATM 1532 H1 HOH A 511 24.760 19.588 49.280 1.00 0.00 H -HETATM 1533 H2 HOH A 511 26.161 20.109 49.521 1.00 0.00 H -HETATM 1534 O HOH A 512 46.632 48.940 43.952 1.00 0.00 O -HETATM 1535 H1 HOH A 512 47.483 49.024 44.382 1.00 0.00 H -HETATM 1536 H2 HOH A 512 46.037 48.667 44.647 1.00 0.00 H -HETATM 1537 O HOH A 513 47.703 6.880 5.152 1.00 0.00 O -HETATM 1538 H1 HOH A 513 47.861 7.671 4.637 1.00 0.00 H -HETATM 1539 H2 HOH A 513 47.455 7.200 6.017 1.00 0.00 H -HETATM 1540 O HOH A 514 12.649 30.012 6.208 1.00 0.00 O -HETATM 1541 H1 HOH A 514 12.399 30.259 5.317 1.00 0.00 H -HETATM 1542 H2 HOH A 514 13.313 29.335 6.093 1.00 0.00 H -HETATM 1543 O HOH A 515 49.481 8.202 37.122 1.00 0.00 O -HETATM 1544 H1 HOH A 515 48.690 8.234 37.659 1.00 0.00 H -HETATM 1545 H2 HOH A 515 49.386 7.409 36.598 1.00 0.00 H -HETATM 1546 O HOH A 516 16.386 22.189 25.509 1.00 0.00 O -HETATM 1547 H1 HOH A 516 15.892 22.099 24.694 1.00 0.00 H -HETATM 1548 H2 HOH A 516 16.968 22.932 25.359 1.00 0.00 H -HETATM 1549 O HOH A 517 1.631 25.599 7.151 1.00 0.00 O -HETATM 1550 H1 HOH A 517 1.952 26.081 7.913 1.00 0.00 H -HETATM 1551 H2 HOH A 517 0.705 25.829 7.092 1.00 0.00 H -HETATM 1552 O HOH A 518 36.235 2.868 49.140 1.00 0.00 O -HETATM 1553 H1 HOH A 518 36.476 2.506 48.287 1.00 0.00 H -HETATM 1554 H2 HOH A 518 36.705 2.328 49.773 1.00 0.00 H -HETATM 1555 O HOH A 519 23.796 49.303 47.160 1.00 0.00 O -HETATM 1556 H1 HOH A 519 23.141 49.053 46.509 1.00 0.00 H -HETATM 1557 H2 HOH A 519 24.467 48.626 47.101 1.00 0.00 H -HETATM 1558 O HOH A 520 27.031 24.532 37.815 1.00 0.00 O -HETATM 1559 H1 HOH A 520 27.707 23.914 38.093 1.00 0.00 H -HETATM 1560 H2 HOH A 520 26.842 25.052 38.594 1.00 0.00 H -HETATM 1561 O HOH A 521 48.751 8.880 26.574 1.00 0.00 O -HETATM 1562 H1 HOH A 521 48.200 8.331 27.132 1.00 0.00 H -HETATM 1563 H2 HOH A 521 49.641 8.724 26.885 1.00 0.00 H -HETATM 1564 O HOH A 522 19.578 8.146 48.942 1.00 0.00 O -HETATM 1565 H1 HOH A 522 18.764 7.856 48.529 1.00 0.00 H -HETATM 1566 H2 HOH A 522 19.597 7.694 49.783 1.00 0.00 H -HETATM 1567 O HOH A 523 7.232 26.060 32.592 1.00 0.00 O -HETATM 1568 H1 HOH A 523 6.740 26.815 32.269 1.00 0.00 H -HETATM 1569 H2 HOH A 523 8.023 26.041 32.057 1.00 0.00 H -HETATM 1570 O HOH A 524 17.209 30.207 35.001 1.00 0.00 O -HETATM 1571 H1 HOH A 524 16.965 29.575 34.324 1.00 0.00 H -HETATM 1572 H2 HOH A 524 16.845 31.037 34.700 1.00 0.00 H -HETATM 1573 O HOH A 525 15.520 19.130 32.296 1.00 0.00 O -HETATM 1574 H1 HOH A 525 15.270 18.214 32.418 1.00 0.00 H -HETATM 1575 H2 HOH A 525 14.712 19.567 32.029 1.00 0.00 H -HETATM 1576 O HOH A 526 46.572 8.042 10.289 1.00 0.00 O -HETATM 1577 H1 HOH A 526 45.926 7.594 10.835 1.00 0.00 H -HETATM 1578 H2 HOH A 526 47.400 7.928 10.751 1.00 0.00 H -HETATM 1579 O HOH A 527 14.418 37.884 23.735 1.00 0.00 O -HETATM 1580 H1 HOH A 527 15.196 37.785 23.186 1.00 0.00 H -HETATM 1581 H2 HOH A 527 13.787 37.264 23.373 1.00 0.00 H -HETATM 1582 O HOH A 528 34.289 28.455 35.266 1.00 0.00 O -HETATM 1583 H1 HOH A 528 33.676 28.671 34.563 1.00 0.00 H -HETATM 1584 H2 HOH A 528 34.887 29.200 35.302 1.00 0.00 H -HETATM 1585 O HOH A 529 46.310 43.810 25.371 1.00 0.00 O -HETATM 1586 H1 HOH A 529 46.307 42.997 25.876 1.00 0.00 H -HETATM 1587 H2 HOH A 529 46.826 44.419 25.896 1.00 0.00 H -HETATM 1588 O HOH A 530 38.007 24.927 25.992 1.00 0.00 O -HETATM 1589 H1 HOH A 530 37.875 24.330 26.729 1.00 0.00 H -HETATM 1590 H2 HOH A 530 38.402 24.386 25.311 1.00 0.00 H -HETATM 1591 O HOH A 531 21.815 2.746 10.328 1.00 0.00 O -HETATM 1592 H1 HOH A 531 22.183 3.594 10.081 1.00 0.00 H -HETATM 1593 H2 HOH A 531 22.387 2.104 9.912 1.00 0.00 H -HETATM 1594 O HOH A 532 8.470 11.543 19.150 1.00 0.00 O -HETATM 1595 H1 HOH A 532 8.066 12.211 18.596 1.00 0.00 H -HETATM 1596 H2 HOH A 532 8.630 11.984 19.982 1.00 0.00 H -HETATM 1597 O HOH A 533 27.525 48.703 13.406 1.00 0.00 O -HETATM 1598 H1 HOH A 533 27.694 48.021 12.755 1.00 0.00 H -HETATM 1599 H2 HOH A 533 26.728 49.134 13.102 1.00 0.00 H -HETATM 1600 O HOH A 534 19.304 47.863 36.253 1.00 0.00 O -HETATM 1601 H1 HOH A 534 18.814 48.182 37.011 1.00 0.00 H -HETATM 1602 H2 HOH A 534 19.778 47.099 36.576 1.00 0.00 H -HETATM 1603 O HOH A 535 33.396 17.973 14.741 1.00 0.00 O -HETATM 1604 H1 HOH A 535 32.909 17.425 15.357 1.00 0.00 H -HETATM 1605 H2 HOH A 535 34.286 17.994 15.089 1.00 0.00 H -HETATM 1606 O HOH A 536 35.374 11.470 24.509 1.00 0.00 O -HETATM 1607 H1 HOH A 536 35.444 12.162 23.851 1.00 0.00 H -HETATM 1608 H2 HOH A 536 35.902 10.753 24.162 1.00 0.00 H -HETATM 1609 O HOH A 537 27.407 5.500 25.103 1.00 0.00 O -HETATM 1610 H1 HOH A 537 27.254 4.830 25.770 1.00 0.00 H -HETATM 1611 H2 HOH A 537 26.721 5.356 24.454 1.00 0.00 H -HETATM 1612 O HOH A 538 5.351 10.300 37.036 1.00 0.00 O -HETATM 1613 H1 HOH A 538 5.417 9.587 36.399 1.00 0.00 H -HETATM 1614 H2 HOH A 538 6.249 10.451 37.324 1.00 0.00 H -HETATM 1615 O HOH A 539 11.580 23.912 15.061 1.00 0.00 O -HETATM 1616 H1 HOH A 539 12.501 23.686 14.930 1.00 0.00 H -HETATM 1617 H2 HOH A 539 11.145 23.626 14.260 1.00 0.00 H -HETATM 1618 O HOH A 540 41.960 45.600 26.996 1.00 0.00 O -HETATM 1619 H1 HOH A 540 42.001 45.011 27.750 1.00 0.00 H -HETATM 1620 H2 HOH A 540 42.410 46.392 27.284 1.00 0.00 H -HETATM 1621 O HOH A 541 36.762 23.907 4.884 1.00 0.00 O -HETATM 1622 H1 HOH A 541 37.088 24.706 4.469 1.00 0.00 H -HETATM 1623 H2 HOH A 541 36.984 23.209 4.270 1.00 0.00 H -HETATM 1624 O HOH A 542 40.034 26.210 19.078 1.00 0.00 O -HETATM 1625 H1 HOH A 542 39.693 26.652 19.856 1.00 0.00 H -HETATM 1626 H2 HOH A 542 39.769 25.298 19.184 1.00 0.00 H -HETATM 1627 O HOH A 543 1.577 13.191 3.938 1.00 0.00 O -HETATM 1628 H1 HOH A 543 1.678 12.615 4.696 1.00 0.00 H -HETATM 1629 H2 HOH A 543 2.219 12.873 3.306 1.00 0.00 H -HETATM 1630 O HOH A 544 20.060 34.350 40.852 1.00 0.00 O -HETATM 1631 H1 HOH A 544 20.837 34.324 40.294 1.00 0.00 H -HETATM 1632 H2 HOH A 544 19.984 33.465 41.203 1.00 0.00 H -HETATM 1633 O HOH A 545 34.452 35.570 46.826 1.00 0.00 O -HETATM 1634 H1 HOH A 545 35.164 35.305 46.243 1.00 0.00 H -HETATM 1635 H2 HOH A 545 34.317 36.497 46.637 1.00 0.00 H -HETATM 1636 O HOH A 546 30.617 16.672 6.401 1.00 0.00 O -HETATM 1637 H1 HOH A 546 31.413 16.396 6.857 1.00 0.00 H -HETATM 1638 H2 HOH A 546 29.909 16.481 7.014 1.00 0.00 H -HETATM 1639 O HOH A 547 21.890 18.131 41.175 1.00 0.00 O -HETATM 1640 H1 HOH A 547 22.698 18.462 40.783 1.00 0.00 H -HETATM 1641 H2 HOH A 547 21.828 17.226 40.875 1.00 0.00 H -HETATM 1642 O HOH A 548 43.505 20.626 23.140 1.00 0.00 O -HETATM 1643 H1 HOH A 548 44.065 20.411 23.886 1.00 0.00 H -HETATM 1644 H2 HOH A 548 42.752 21.071 23.524 1.00 0.00 H -HETATM 1645 O HOH A 549 14.248 13.060 36.450 1.00 0.00 O -HETATM 1646 H1 HOH A 549 13.312 13.159 36.271 1.00 0.00 H -HETATM 1647 H2 HOH A 549 14.396 13.563 37.248 1.00 0.00 H -HETATM 1648 O HOH A 550 24.863 26.470 36.096 1.00 0.00 O -HETATM 1649 H1 HOH A 550 25.017 26.683 35.175 1.00 0.00 H -HETATM 1650 H2 HOH A 550 25.012 27.290 36.562 1.00 0.00 H -HETATM 1651 O HOH A 551 2.088 0.360 40.052 1.00 0.00 O -HETATM 1652 H1 HOH A 551 2.295 1.293 40.118 1.00 0.00 H -HETATM 1653 H2 HOH A 551 1.285 0.254 40.558 1.00 0.00 H -HETATM 1654 O HOH A 552 35.031 47.576 2.077 1.00 0.00 O -HETATM 1655 H1 HOH A 552 35.049 48.282 2.723 1.00 0.00 H -HETATM 1656 H2 HOH A 552 34.725 47.991 1.273 1.00 0.00 H -HETATM 1657 O HOH A 553 34.797 8.018 41.883 1.00 0.00 O -HETATM 1658 H1 HOH A 553 34.981 7.137 42.210 1.00 0.00 H -HETATM 1659 H2 HOH A 553 35.339 8.593 42.419 1.00 0.00 H -HETATM 1660 O HOH A 554 13.556 49.406 46.503 1.00 0.00 O -HETATM 1661 H1 HOH A 554 13.739 49.990 47.239 1.00 0.00 H -HETATM 1662 H2 HOH A 554 13.436 48.546 46.900 1.00 0.00 H -HETATM 1663 O HOH A 555 31.734 27.608 17.331 1.00 0.00 O -HETATM 1664 H1 HOH A 555 31.145 28.231 17.758 1.00 0.00 H -HETATM 1665 H2 HOH A 555 32.495 27.561 17.906 1.00 0.00 H -HETATM 1666 O HOH A 556 36.703 8.971 0.580 1.00 0.00 O -HETATM 1667 H1 HOH A 556 36.997 9.111 1.480 1.00 0.00 H -HETATM 1668 H2 HOH A 556 36.010 9.615 0.450 1.00 0.00 H -HETATM 1669 O HOH A 557 16.016 2.974 35.133 1.00 0.00 O -HETATM 1670 H1 HOH A 557 15.156 2.555 35.175 1.00 0.00 H -HETATM 1671 H2 HOH A 557 16.336 2.958 36.033 1.00 0.00 H -HETATM 1672 O HOH A 558 5.451 47.956 47.185 1.00 0.00 O -HETATM 1673 H1 HOH A 558 6.083 48.525 47.624 1.00 0.00 H -HETATM 1674 H2 HOH A 558 5.771 47.070 47.344 1.00 0.00 H -HETATM 1675 O HOH A 559 46.884 21.142 45.143 1.00 0.00 O -HETATM 1676 H1 HOH A 559 46.210 21.338 45.794 1.00 0.00 H -HETATM 1677 H2 HOH A 559 47.087 20.218 45.276 1.00 0.00 H -HETATM 1678 O HOH A 560 16.303 3.797 28.424 1.00 0.00 O -HETATM 1679 H1 HOH A 560 16.250 2.872 28.182 1.00 0.00 H -HETATM 1680 H2 HOH A 560 15.478 4.173 28.124 1.00 0.00 H -HETATM 1681 O HOH A 561 47.817 44.437 31.582 1.00 0.00 O -HETATM 1682 H1 HOH A 561 47.378 44.774 30.801 1.00 0.00 H -HETATM 1683 H2 HOH A 561 47.473 44.966 32.299 1.00 0.00 H -HETATM 1684 O HOH A 562 22.572 28.955 36.144 1.00 0.00 O -HETATM 1685 H1 HOH A 562 22.134 28.373 35.523 1.00 0.00 H -HETATM 1686 H2 HOH A 562 22.725 29.760 35.654 1.00 0.00 H -HETATM 1687 O HOH A 563 21.559 40.084 12.898 1.00 0.00 O -HETATM 1688 H1 HOH A 563 20.654 40.355 13.054 1.00 0.00 H -HETATM 1689 H2 HOH A 563 21.542 39.665 12.040 1.00 0.00 H -HETATM 1690 O HOH A 564 1.442 6.421 36.640 1.00 0.00 O -HETATM 1691 H1 HOH A 564 0.888 6.807 37.319 1.00 0.00 H -HETATM 1692 H2 HOH A 564 2.298 6.323 37.054 1.00 0.00 H -HETATM 1693 O HOH A 565 35.721 8.418 25.135 1.00 0.00 O -HETATM 1694 H1 HOH A 565 35.698 8.317 26.087 1.00 0.00 H -HETATM 1695 H2 HOH A 565 35.756 7.524 24.798 1.00 0.00 H -HETATM 1696 O HOH A 566 14.775 25.584 28.840 1.00 0.00 O -HETATM 1697 H1 HOH A 566 14.141 24.869 28.783 1.00 0.00 H -HETATM 1698 H2 HOH A 566 14.285 26.313 29.216 1.00 0.00 H -HETATM 1699 O HOH A 567 0.967 28.846 5.906 1.00 0.00 O -HETATM 1700 H1 HOH A 567 1.828 29.211 6.108 1.00 0.00 H -HETATM 1701 H2 HOH A 567 0.948 28.005 6.360 1.00 0.00 H -HETATM 1702 O HOH A 568 36.652 32.042 10.649 1.00 0.00 O -HETATM 1703 H1 HOH A 568 35.720 31.904 10.478 1.00 0.00 H -HETATM 1704 H2 HOH A 568 36.949 32.597 9.931 1.00 0.00 H -HETATM 1705 O HOH A 569 25.158 34.750 7.813 1.00 0.00 O -HETATM 1706 H1 HOH A 569 25.548 34.074 7.257 1.00 0.00 H -HETATM 1707 H2 HOH A 569 25.878 35.057 8.361 1.00 0.00 H -HETATM 1708 O HOH A 570 45.900 24.540 26.324 1.00 0.00 O -HETATM 1709 H1 HOH A 570 45.513 25.170 25.717 1.00 0.00 H -HETATM 1710 H2 HOH A 570 45.965 25.011 27.153 1.00 0.00 H -HETATM 1711 O HOH A 571 27.136 27.348 41.027 1.00 0.00 O -HETATM 1712 H1 HOH A 571 26.541 27.997 40.653 1.00 0.00 H -HETATM 1713 H2 HOH A 571 26.809 27.202 41.913 1.00 0.00 H -HETATM 1714 O HOH A 572 16.972 40.789 10.157 1.00 0.00 O -HETATM 1715 H1 HOH A 572 16.293 40.441 10.734 1.00 0.00 H -HETATM 1716 H2 HOH A 572 17.162 41.659 10.504 1.00 0.00 H -HETATM 1717 O HOH A 573 46.297 9.399 3.927 1.00 0.00 O -HETATM 1718 H1 HOH A 573 47.030 9.302 3.319 1.00 0.00 H -HETATM 1719 H2 HOH A 573 45.546 9.036 3.459 1.00 0.00 H -HETATM 1720 O HOH A 574 46.810 45.333 5.642 1.00 0.00 O -HETATM 1721 H1 HOH A 574 46.274 45.785 4.989 1.00 0.00 H -HETATM 1722 H2 HOH A 574 47.676 45.726 5.557 1.00 0.00 H -HETATM 1723 O HOH A 575 40.580 21.623 49.733 1.00 0.00 O -HETATM 1724 H1 HOH A 575 41.304 20.997 49.763 1.00 0.00 H -HETATM 1725 H2 HOH A 575 40.374 21.710 48.804 1.00 0.00 H -HETATM 1726 O HOH A 576 3.164 41.633 34.046 1.00 0.00 O -HETATM 1727 H1 HOH A 576 3.412 41.630 34.970 1.00 0.00 H -HETATM 1728 H2 HOH A 576 2.221 41.482 34.049 1.00 0.00 H -HETATM 1729 O HOH A 577 3.741 19.140 12.322 1.00 0.00 O -HETATM 1730 H1 HOH A 577 4.389 19.455 12.952 1.00 0.00 H -HETATM 1731 H2 HOH A 577 2.909 19.490 12.636 1.00 0.00 H -HETATM 1732 O HOH A 578 11.989 29.710 9.587 1.00 0.00 O -HETATM 1733 H1 HOH A 578 11.358 30.409 9.759 1.00 0.00 H -HETATM 1734 H2 HOH A 578 12.815 30.164 9.428 1.00 0.00 H -HETATM 1735 O HOH A 579 24.668 34.509 48.140 1.00 0.00 O -HETATM 1736 H1 HOH A 579 24.035 34.333 48.836 1.00 0.00 H -HETATM 1737 H2 HOH A 579 24.611 33.749 47.564 1.00 0.00 H -HETATM 1738 O HOH A 580 7.031 30.296 16.668 1.00 0.00 O -HETATM 1739 H1 HOH A 580 7.333 29.799 15.908 1.00 0.00 H -HETATM 1740 H2 HOH A 580 7.831 30.605 17.089 1.00 0.00 H -HETATM 1741 O HOH A 581 12.359 33.362 14.684 1.00 0.00 O -HETATM 1742 H1 HOH A 581 12.047 32.473 14.513 1.00 0.00 H -HETATM 1743 H2 HOH A 581 12.970 33.268 15.412 1.00 0.00 H -HETATM 1744 O HOH A 582 24.650 30.969 1.545 1.00 0.00 O -HETATM 1745 H1 HOH A 582 24.028 31.225 0.863 1.00 0.00 H -HETATM 1746 H2 HOH A 582 25.509 31.089 1.146 1.00 0.00 H -HETATM 1747 O HOH A 583 48.998 23.278 41.274 1.00 0.00 O -HETATM 1748 H1 HOH A 583 48.224 23.380 41.829 1.00 0.00 H -HETATM 1749 H2 HOH A 583 49.663 23.828 41.684 1.00 0.00 H -HETATM 1750 O HOH A 584 21.691 48.310 35.897 1.00 0.00 O -HETATM 1751 H1 HOH A 584 22.280 48.257 35.144 1.00 0.00 H -HETATM 1752 H2 HOH A 584 22.214 48.721 36.583 1.00 0.00 H -HETATM 1753 O HOH A 585 47.757 34.982 32.079 1.00 0.00 O -HETATM 1754 H1 HOH A 585 47.245 35.733 32.379 1.00 0.00 H -HETATM 1755 H2 HOH A 585 48.129 34.608 32.876 1.00 0.00 H -HETATM 1756 O HOH A 586 38.038 28.442 45.787 1.00 0.00 O -HETATM 1757 H1 HOH A 586 37.173 28.778 45.552 1.00 0.00 H -HETATM 1758 H2 HOH A 586 38.247 28.872 46.614 1.00 0.00 H -HETATM 1759 O HOH A 587 42.034 30.090 42.151 1.00 0.00 O -HETATM 1760 H1 HOH A 587 41.577 30.523 41.429 1.00 0.00 H -HETATM 1761 H2 HOH A 587 42.648 29.494 41.725 1.00 0.00 H -HETATM 1762 O HOH A 588 36.897 49.551 25.156 1.00 0.00 O -HETATM 1763 H1 HOH A 588 37.275 48.755 24.783 1.00 0.00 H -HETATM 1764 H2 HOH A 588 36.146 49.248 25.663 1.00 0.00 H -HETATM 1765 O HOH A 589 25.119 31.781 10.256 1.00 0.00 O -HETATM 1766 H1 HOH A 589 24.989 31.059 9.642 1.00 0.00 H -HETATM 1767 H2 HOH A 589 24.627 32.509 9.880 1.00 0.00 H -HETATM 1768 O HOH A 590 35.809 37.642 12.356 1.00 0.00 O -HETATM 1769 H1 HOH A 590 36.612 37.540 11.845 1.00 0.00 H -HETATM 1770 H2 HOH A 590 35.539 36.749 12.564 1.00 0.00 H -HETATM 1771 O HOH A 591 12.792 33.509 47.210 1.00 0.00 O -HETATM 1772 H1 HOH A 591 12.871 32.707 46.693 1.00 0.00 H -HETATM 1773 H2 HOH A 591 12.106 34.010 46.774 1.00 0.00 H -HETATM 1774 O HOH A 592 5.851 8.304 25.495 1.00 0.00 O -HETATM 1775 H1 HOH A 592 5.554 9.212 25.440 1.00 0.00 H -HETATM 1776 H2 HOH A 592 6.376 8.269 26.292 1.00 0.00 H -HETATM 1777 O HOH A 593 10.312 7.806 2.696 1.00 0.00 O -HETATM 1778 H1 HOH A 593 11.213 7.842 3.018 1.00 0.00 H -HETATM 1779 H2 HOH A 593 9.776 8.032 3.453 1.00 0.00 H -HETATM 1780 O HOH A 594 12.807 29.489 0.901 1.00 0.00 O -HETATM 1781 H1 HOH A 594 12.407 28.741 1.345 1.00 0.00 H -HETATM 1782 H2 HOH A 594 12.942 29.193 0.002 1.00 0.00 H -HETATM 1783 O HOH A 595 27.200 26.638 0.882 1.00 0.00 O -HETATM 1784 H1 HOH A 595 27.848 26.438 1.557 1.00 0.00 H -HETATM 1785 H2 HOH A 595 26.473 27.040 1.355 1.00 0.00 H -HETATM 1786 O HOH A 596 0.992 37.080 24.041 1.00 0.00 O -HETATM 1787 H1 HOH A 596 1.741 37.457 23.579 1.00 0.00 H -HETATM 1788 H2 HOH A 596 1.026 37.467 24.913 1.00 0.00 H -HETATM 1789 O HOH A 597 28.681 19.887 45.630 1.00 0.00 O -HETATM 1790 H1 HOH A 597 28.162 20.366 46.276 1.00 0.00 H -HETATM 1791 H2 HOH A 597 29.548 19.812 46.025 1.00 0.00 H -HETATM 1792 O HOH A 598 32.451 16.543 38.102 1.00 0.00 O -HETATM 1793 H1 HOH A 598 32.696 17.033 37.316 1.00 0.00 H -HETATM 1794 H2 HOH A 598 33.215 16.003 38.297 1.00 0.00 H -HETATM 1795 O HOH A 599 12.722 43.206 16.027 1.00 0.00 O -HETATM 1796 H1 HOH A 599 12.063 43.747 15.591 1.00 0.00 H -HETATM 1797 H2 HOH A 599 12.651 43.438 16.951 1.00 0.00 H -HETATM 1798 O HOH A 600 10.804 35.616 30.683 1.00 0.00 O -HETATM 1799 H1 HOH A 600 11.219 35.033 30.047 1.00 0.00 H -HETATM 1800 H2 HOH A 600 11.350 35.551 31.464 1.00 0.00 H -HETATM 1801 O HOH A 601 36.916 49.360 42.457 1.00 0.00 O -HETATM 1802 H1 HOH A 601 36.001 49.639 42.479 1.00 0.00 H -HETATM 1803 H2 HOH A 601 37.348 49.993 41.886 1.00 0.00 H -HETATM 1804 O HOH A 602 23.183 16.215 27.870 1.00 0.00 O -HETATM 1805 H1 HOH A 602 23.386 15.678 27.103 1.00 0.00 H -HETATM 1806 H2 HOH A 602 22.644 15.652 28.422 1.00 0.00 H -HETATM 1807 O HOH A 603 2.814 20.604 8.166 1.00 0.00 O -HETATM 1808 H1 HOH A 603 2.289 19.986 8.674 1.00 0.00 H -HETATM 1809 H2 HOH A 603 3.714 20.438 8.439 1.00 0.00 H -HETATM 1810 O HOH A 604 40.104 39.329 9.287 1.00 0.00 O -HETATM 1811 H1 HOH A 604 40.989 39.010 9.467 1.00 0.00 H -HETATM 1812 H2 HOH A 604 39.726 38.674 8.703 1.00 0.00 H -HETATM 1813 O HOH A 605 33.341 34.234 42.445 1.00 0.00 O -HETATM 1814 H1 HOH A 605 32.650 34.497 41.837 1.00 0.00 H -HETATM 1815 H2 HOH A 605 33.644 35.052 42.835 1.00 0.00 H -HETATM 1816 O HOH A 606 5.110 46.521 40.467 1.00 0.00 O -HETATM 1817 H1 HOH A 606 6.001 46.698 40.163 1.00 0.00 H -HETATM 1818 H2 HOH A 606 4.969 45.596 40.273 1.00 0.00 H -HETATM 1819 O HOH A 607 30.394 3.214 16.603 1.00 0.00 O -HETATM 1820 H1 HOH A 607 30.292 2.520 17.255 1.00 0.00 H -HETATM 1821 H2 HOH A 607 31.036 3.810 16.984 1.00 0.00 H -HETATM 1822 O HOH A 608 47.267 45.659 9.838 1.00 0.00 O -HETATM 1823 H1 HOH A 608 48.086 46.120 9.654 1.00 0.00 H -HETATM 1824 H2 HOH A 608 46.840 46.184 10.513 1.00 0.00 H -HETATM 1825 O HOH A 609 29.848 36.134 17.234 1.00 0.00 O -HETATM 1826 H1 HOH A 609 29.816 37.001 16.828 1.00 0.00 H -HETATM 1827 H2 HOH A 609 29.264 36.200 17.987 1.00 0.00 H -HETATM 1828 O HOH A 610 38.699 6.970 10.408 1.00 0.00 O -HETATM 1829 H1 HOH A 610 39.398 6.727 9.801 1.00 0.00 H -HETATM 1830 H2 HOH A 610 37.956 6.427 10.150 1.00 0.00 H -HETATM 1831 O HOH A 611 38.010 31.079 42.305 1.00 0.00 O -HETATM 1832 H1 HOH A 611 38.238 31.647 43.042 1.00 0.00 H -HETATM 1833 H2 HOH A 611 37.171 30.694 42.548 1.00 0.00 H -HETATM 1834 O HOH A 612 21.602 41.084 7.778 1.00 0.00 O -HETATM 1835 H1 HOH A 612 21.821 40.407 8.419 1.00 0.00 H -HETATM 1836 H2 HOH A 612 21.198 41.781 8.292 1.00 0.00 H -HETATM 1837 O HOH A 613 28.315 17.935 21.003 1.00 0.00 O -HETATM 1838 H1 HOH A 613 27.448 17.788 20.626 1.00 0.00 H -HETATM 1839 H2 HOH A 613 28.840 18.271 20.278 1.00 0.00 H -HETATM 1840 O HOH A 614 16.719 29.342 23.021 1.00 0.00 O -HETATM 1841 H1 HOH A 614 17.540 29.623 22.615 1.00 0.00 H -HETATM 1842 H2 HOH A 614 16.152 29.115 22.286 1.00 0.00 H -HETATM 1843 O HOH A 615 1.573 0.698 33.839 1.00 0.00 O -HETATM 1844 H1 HOH A 615 0.881 1.304 34.102 1.00 0.00 H -HETATM 1845 H2 HOH A 615 1.197 0.202 33.114 1.00 0.00 H -HETATM 1846 O HOH A 616 19.766 34.010 38.182 1.00 0.00 O -HETATM 1847 H1 HOH A 616 18.934 33.735 37.796 1.00 0.00 H -HETATM 1848 H2 HOH A 616 19.733 34.965 38.172 1.00 0.00 H -HETATM 1849 O HOH A 617 42.228 21.234 41.851 1.00 0.00 O -HETATM 1850 H1 HOH A 617 41.594 21.916 42.072 1.00 0.00 H -HETATM 1851 H2 HOH A 617 41.941 20.467 42.345 1.00 0.00 H -HETATM 1852 O HOH A 618 20.127 3.426 30.146 1.00 0.00 O -HETATM 1853 H1 HOH A 618 20.654 2.884 30.734 1.00 0.00 H -HETATM 1854 H2 HOH A 618 20.563 4.277 30.147 1.00 0.00 H -HETATM 1855 O HOH A 619 33.309 8.738 31.529 1.00 0.00 O -HETATM 1856 H1 HOH A 619 34.191 8.624 31.176 1.00 0.00 H -HETATM 1857 H2 HOH A 619 33.316 8.261 32.357 1.00 0.00 H -HETATM 1858 O HOH A 620 7.560 47.397 37.896 1.00 0.00 O -HETATM 1859 H1 HOH A 620 8.114 46.983 38.558 1.00 0.00 H -HETATM 1860 H2 HOH A 620 7.940 48.265 37.772 1.00 0.00 H -HETATM 1861 O HOH A 621 38.677 38.212 23.979 1.00 0.00 O -HETATM 1862 H1 HOH A 621 39.481 38.406 23.497 1.00 0.00 H -HETATM 1863 H2 HOH A 621 37.997 38.176 23.308 1.00 0.00 H -HETATM 1864 O HOH A 622 2.554 10.615 5.754 1.00 0.00 O -HETATM 1865 H1 HOH A 622 2.749 9.831 6.268 1.00 0.00 H -HETATM 1866 H2 HOH A 622 1.664 10.479 5.434 1.00 0.00 H -HETATM 1867 O HOH A 623 17.178 5.215 19.038 1.00 0.00 O -HETATM 1868 H1 HOH A 623 17.261 6.098 18.678 1.00 0.00 H -HETATM 1869 H2 HOH A 623 17.587 4.649 18.386 1.00 0.00 H -HETATM 1870 O HOH A 624 22.480 21.693 43.486 1.00 0.00 O -HETATM 1871 H1 HOH A 624 23.306 22.175 43.461 1.00 0.00 H -HETATM 1872 H2 HOH A 624 22.735 20.774 43.433 1.00 0.00 H -HETATM 1873 O HOH A 625 1.211 38.765 20.886 1.00 0.00 O -HETATM 1874 H1 HOH A 625 1.533 39.641 21.101 1.00 0.00 H -HETATM 1875 H2 HOH A 625 0.801 38.454 21.691 1.00 0.00 H -HETATM 1876 O HOH A 626 13.662 10.557 24.230 1.00 0.00 O -HETATM 1877 H1 HOH A 626 13.416 9.815 24.783 1.00 0.00 H -HETATM 1878 H2 HOH A 626 12.896 11.127 24.236 1.00 0.00 H -HETATM 1879 O HOH A 627 39.460 40.857 4.817 1.00 0.00 O -HETATM 1880 H1 HOH A 627 39.125 41.127 3.962 1.00 0.00 H -HETATM 1881 H2 HOH A 627 39.028 40.024 4.994 1.00 0.00 H -HETATM 1882 O HOH A 628 25.669 23.573 48.597 1.00 0.00 O -HETATM 1883 H1 HOH A 628 26.107 23.506 47.748 1.00 0.00 H -HETATM 1884 H2 HOH A 628 26.372 23.756 49.217 1.00 0.00 H -HETATM 1885 O HOH A 629 11.840 5.997 37.019 1.00 0.00 O -HETATM 1886 H1 HOH A 629 12.076 5.420 37.746 1.00 0.00 H -HETATM 1887 H2 HOH A 629 12.676 6.259 36.638 1.00 0.00 H -HETATM 1888 O HOH A 630 7.764 6.513 3.292 1.00 0.00 O -HETATM 1889 H1 HOH A 630 8.188 5.878 2.714 1.00 0.00 H -HETATM 1890 H2 HOH A 630 6.913 6.677 2.887 1.00 0.00 H -HETATM 1891 O HOH A 631 43.156 35.569 43.218 1.00 0.00 O -HETATM 1892 H1 HOH A 631 42.817 36.234 42.617 1.00 0.00 H -HETATM 1893 H2 HOH A 631 43.810 36.027 43.741 1.00 0.00 H -HETATM 1894 O HOH A 632 37.015 46.191 25.570 1.00 0.00 O -HETATM 1895 H1 HOH A 632 37.068 46.560 24.688 1.00 0.00 H -HETATM 1896 H2 HOH A 632 37.882 46.335 25.945 1.00 0.00 H -HETATM 1897 O HOH A 633 16.173 29.836 25.755 1.00 0.00 O -HETATM 1898 H1 HOH A 633 15.328 29.582 25.385 1.00 0.00 H -HETATM 1899 H2 HOH A 633 16.321 30.724 25.435 1.00 0.00 H -HETATM 1900 O HOH A 634 10.416 1.352 13.543 1.00 0.00 O -HETATM 1901 H1 HOH A 634 10.554 1.922 12.786 1.00 0.00 H -HETATM 1902 H2 HOH A 634 9.797 0.692 13.238 1.00 0.00 H -HETATM 1903 O HOH A 635 38.353 42.719 25.828 1.00 0.00 O -HETATM 1904 H1 HOH A 635 38.710 43.410 26.386 1.00 0.00 H -HETATM 1905 H2 HOH A 635 37.507 43.056 25.539 1.00 0.00 H -HETATM 1906 O HOH A 636 26.538 3.980 1.110 1.00 0.00 O -HETATM 1907 H1 HOH A 636 26.195 4.369 1.915 1.00 0.00 H -HETATM 1908 H2 HOH A 636 26.410 4.653 0.443 1.00 0.00 H -HETATM 1909 O HOH A 637 27.969 47.738 15.943 1.00 0.00 O -HETATM 1910 H1 HOH A 637 27.652 47.537 16.824 1.00 0.00 H -HETATM 1911 H2 HOH A 637 27.376 48.416 15.623 1.00 0.00 H -HETATM 1912 O HOH A 638 20.814 17.084 35.352 1.00 0.00 O -HETATM 1913 H1 HOH A 638 20.119 17.041 36.010 1.00 0.00 H -HETATM 1914 H2 HOH A 638 21.597 16.779 35.808 1.00 0.00 H -HETATM 1915 O HOH A 639 9.795 17.318 27.243 1.00 0.00 O -HETATM 1916 H1 HOH A 639 10.278 18.124 27.060 1.00 0.00 H -HETATM 1917 H2 HOH A 639 9.206 17.545 27.960 1.00 0.00 H -HETATM 1918 O HOH A 640 44.377 35.788 48.989 1.00 0.00 O -HETATM 1919 H1 HOH A 640 44.632 34.933 48.642 1.00 0.00 H -HETATM 1920 H2 HOH A 640 43.430 35.728 49.105 1.00 0.00 H -HETATM 1921 O HOH A 641 37.550 11.863 44.230 1.00 0.00 O -HETATM 1922 H1 HOH A 641 36.904 11.477 43.639 1.00 0.00 H -HETATM 1923 H2 HOH A 641 37.711 12.736 43.877 1.00 0.00 H -HETATM 1924 O HOH A 642 28.947 27.155 39.434 1.00 0.00 O -HETATM 1925 H1 HOH A 642 29.214 27.059 38.519 1.00 0.00 H -HETATM 1926 H2 HOH A 642 28.513 26.330 39.646 1.00 0.00 H -HETATM 1927 O HOH A 643 39.390 20.309 32.622 1.00 0.00 O -HETATM 1928 H1 HOH A 643 39.514 19.808 33.429 1.00 0.00 H -HETATM 1929 H2 HOH A 643 40.173 20.851 32.551 1.00 0.00 H -HETATM 1930 O HOH A 644 14.942 38.119 3.327 1.00 0.00 O -HETATM 1931 H1 HOH A 644 14.764 37.435 2.680 1.00 0.00 H -HETATM 1932 H2 HOH A 644 14.454 38.879 3.014 1.00 0.00 H -HETATM 1933 O HOH A 645 9.338 29.178 15.056 1.00 0.00 O -HETATM 1934 H1 HOH A 645 9.965 29.821 14.726 1.00 0.00 H -HETATM 1935 H2 HOH A 645 9.178 28.595 14.316 1.00 0.00 H -HETATM 1936 O HOH A 646 11.493 17.052 23.104 1.00 0.00 O -HETATM 1937 H1 HOH A 646 10.892 17.792 23.200 1.00 0.00 H -HETATM 1938 H2 HOH A 646 12.079 17.307 22.395 1.00 0.00 H -HETATM 1939 O HOH A 647 43.693 10.910 40.845 1.00 0.00 O -HETATM 1940 H1 HOH A 647 43.198 10.237 40.379 1.00 0.00 H -HETATM 1941 H2 HOH A 647 44.542 10.934 40.407 1.00 0.00 H -HETATM 1942 O HOH A 648 37.168 1.888 9.586 1.00 0.00 O -HETATM 1943 H1 HOH A 648 37.236 2.202 10.488 1.00 0.00 H -HETATM 1944 H2 HOH A 648 36.804 2.626 9.100 1.00 0.00 H -HETATM 1945 O HOH A 649 46.738 37.997 43.082 1.00 0.00 O -HETATM 1946 H1 HOH A 649 46.004 38.562 42.841 1.00 0.00 H -HETATM 1947 H2 HOH A 649 47.512 38.548 42.976 1.00 0.00 H -HETATM 1948 O HOH A 650 46.208 17.678 10.732 1.00 0.00 O -HETATM 1949 H1 HOH A 650 47.143 17.726 10.932 1.00 0.00 H -HETATM 1950 H2 HOH A 650 45.784 18.149 11.446 1.00 0.00 H -HETATM 1951 O HOH A 651 41.766 13.899 19.741 1.00 0.00 O -HETATM 1952 H1 HOH A 651 42.052 13.874 18.827 1.00 0.00 H -HETATM 1953 H2 HOH A 651 42.216 13.165 20.155 1.00 0.00 H -HETATM 1954 O HOH A 652 25.219 46.663 38.510 1.00 0.00 O -HETATM 1955 H1 HOH A 652 25.786 47.404 38.723 1.00 0.00 H -HETATM 1956 H2 HOH A 652 24.772 46.457 39.329 1.00 0.00 H -HETATM 1957 O HOH A 653 2.976 2.818 5.855 1.00 0.00 O -HETATM 1958 H1 HOH A 653 3.095 1.919 6.163 1.00 0.00 H -HETATM 1959 H2 HOH A 653 3.405 3.359 6.515 1.00 0.00 H -HETATM 1960 O HOH A 654 35.623 6.717 35.278 1.00 0.00 O -HETATM 1961 H1 HOH A 654 36.183 6.249 35.898 1.00 0.00 H -HETATM 1962 H2 HOH A 654 35.915 6.422 34.418 1.00 0.00 H -HETATM 1963 O HOH A 655 6.115 43.669 6.805 1.00 0.00 O -HETATM 1964 H1 HOH A 655 5.188 43.708 7.041 1.00 0.00 H -HETATM 1965 H2 HOH A 655 6.244 42.780 6.479 1.00 0.00 H -HETATM 1966 O HOH A 656 49.853 7.952 14.899 1.00 0.00 O -HETATM 1967 H1 HOH A 656 49.962 7.946 13.948 1.00 0.00 H -HETATM 1968 H2 HOH A 656 49.992 8.863 15.153 1.00 0.00 H -HETATM 1969 O HOH A 657 14.113 19.103 24.950 1.00 0.00 O -HETATM 1970 H1 HOH A 657 15.025 19.391 24.984 1.00 0.00 H -HETATM 1971 H2 HOH A 657 13.858 18.999 25.865 1.00 0.00 H -HETATM 1972 O HOH A 658 32.619 16.909 10.029 1.00 0.00 O -HETATM 1973 H1 HOH A 658 32.192 17.762 10.105 1.00 0.00 H -HETATM 1974 H2 HOH A 658 33.250 16.891 10.746 1.00 0.00 H -HETATM 1975 O HOH A 659 44.394 9.465 31.936 1.00 0.00 O -HETATM 1976 H1 HOH A 659 43.613 9.755 32.407 1.00 0.00 H -HETATM 1977 H2 HOH A 659 45.102 9.537 32.573 1.00 0.00 H -HETATM 1978 O HOH A 660 16.446 17.280 2.835 1.00 0.00 O -HETATM 1979 H1 HOH A 660 15.508 17.470 2.838 1.00 0.00 H -HETATM 1980 H2 HOH A 660 16.847 18.030 3.272 1.00 0.00 H -HETATM 1981 O HOH A 661 43.675 22.346 10.713 1.00 0.00 O -HETATM 1982 H1 HOH A 661 43.911 22.137 11.617 1.00 0.00 H -HETATM 1983 H2 HOH A 661 43.199 23.172 10.772 1.00 0.00 H -HETATM 1984 O HOH A 662 34.447 23.706 7.240 1.00 0.00 O -HETATM 1985 H1 HOH A 662 33.821 23.356 6.606 1.00 0.00 H -HETATM 1986 H2 HOH A 662 34.699 24.557 6.886 1.00 0.00 H -HETATM 1987 O HOH A 663 19.789 42.639 9.762 1.00 0.00 O -HETATM 1988 H1 HOH A 663 19.425 43.377 9.272 1.00 0.00 H -HETATM 1989 H2 HOH A 663 19.173 41.923 9.614 1.00 0.00 H -HETATM 1990 O HOH A 664 41.258 30.412 1.062 1.00 0.00 O -HETATM 1991 H1 HOH A 664 41.181 29.458 1.078 1.00 0.00 H -HETATM 1992 H2 HOH A 664 40.506 30.707 0.553 1.00 0.00 H -HETATM 1993 O HOH A 665 14.100 23.114 1.638 1.00 0.00 O -HETATM 1994 H1 HOH A 665 14.346 23.584 0.841 1.00 0.00 H -HETATM 1995 H2 HOH A 665 13.245 23.471 1.874 1.00 0.00 H -HETATM 1996 O HOH A 666 48.735 33.295 11.400 1.00 0.00 O -HETATM 1997 H1 HOH A 666 47.813 33.438 11.185 1.00 0.00 H -HETATM 1998 H2 HOH A 666 48.762 33.290 12.355 1.00 0.00 H -HETATM 1999 O HOH A 667 34.142 45.470 21.182 1.00 0.00 O -HETATM 2000 H1 HOH A 667 33.474 44.989 21.673 1.00 0.00 H -HETATM 2001 H2 HOH A 667 34.508 44.826 20.579 1.00 0.00 H -HETATM 2002 O HOH A 668 49.395 13.527 13.754 1.00 0.00 O -HETATM 2003 H1 HOH A 668 48.604 13.581 14.291 1.00 0.00 H -HETATM 2004 H2 HOH A 668 50.000 12.996 14.267 1.00 0.00 H -HETATM 2005 O HOH A 669 4.646 42.040 30.148 1.00 0.00 O -HETATM 2006 H1 HOH A 669 4.424 41.170 30.479 1.00 0.00 H -HETATM 2007 H2 HOH A 669 5.236 42.406 30.805 1.00 0.00 H -HETATM 2008 O HOH A 670 42.249 41.283 10.648 1.00 0.00 O -HETATM 2009 H1 HOH A 670 42.066 42.061 10.122 1.00 0.00 H -HETATM 2010 H2 HOH A 670 42.874 40.782 10.128 1.00 0.00 H -HETATM 2011 O HOH A 671 10.918 47.742 25.071 1.00 0.00 O -HETATM 2012 H1 HOH A 671 11.644 47.118 25.082 1.00 0.00 H -HETATM 2013 H2 HOH A 671 10.305 47.387 24.430 1.00 0.00 H -HETATM 2014 O HOH A 672 14.830 31.879 14.002 1.00 0.00 O -HETATM 2015 H1 HOH A 672 14.247 32.323 13.385 1.00 0.00 H -HETATM 2016 H2 HOH A 672 15.707 32.017 13.648 1.00 0.00 H -HETATM 2017 O HOH A 673 36.408 43.215 14.447 1.00 0.00 O -HETATM 2018 H1 HOH A 673 36.228 44.155 14.407 1.00 0.00 H -HETATM 2019 H2 HOH A 673 36.074 42.942 15.300 1.00 0.00 H -HETATM 2020 O HOH A 674 11.124 7.801 14.731 1.00 0.00 O -HETATM 2021 H1 HOH A 674 10.581 7.221 15.266 1.00 0.00 H -HETATM 2022 H2 HOH A 674 10.566 8.555 14.548 1.00 0.00 H -HETATM 2023 O HOH A 675 3.642 8.864 46.911 1.00 0.00 O -HETATM 2024 H1 HOH A 675 3.802 9.725 46.525 1.00 0.00 H -HETATM 2025 H2 HOH A 675 4.141 8.259 46.365 1.00 0.00 H -HETATM 2026 O HOH A 676 29.457 37.642 0.515 1.00 0.00 O -HETATM 2027 H1 HOH A 676 30.227 37.504 1.068 1.00 0.00 H -HETATM 2028 H2 HOH A 676 28.754 37.847 1.128 1.00 0.00 H -HETATM 2029 O HOH A 677 36.426 2.248 1.135 1.00 0.00 O -HETATM 2030 H1 HOH A 677 36.324 2.987 1.735 1.00 0.00 H -HETATM 2031 H2 HOH A 677 36.363 2.634 0.264 1.00 0.00 H -HETATM 2032 O HOH A 678 12.113 29.214 45.641 1.00 0.00 O -HETATM 2033 H1 HOH A 678 11.274 29.624 45.430 1.00 0.00 H -HETATM 2034 H2 HOH A 678 11.885 28.458 46.178 1.00 0.00 H -HETATM 2035 O HOH A 679 33.435 17.217 47.799 1.00 0.00 O -HETATM 2036 H1 HOH A 679 32.995 16.443 48.152 1.00 0.00 H -HETATM 2037 H2 HOH A 679 34.163 17.374 48.397 1.00 0.00 H -HETATM 2038 O HOH A 680 40.136 47.789 19.151 1.00 0.00 O -HETATM 2039 H1 HOH A 680 40.572 47.071 18.691 1.00 0.00 H -HETATM 2040 H2 HOH A 680 40.842 48.258 19.592 1.00 0.00 H -HETATM 2041 O HOH A 681 35.510 1.256 17.497 1.00 0.00 O -HETATM 2042 H1 HOH A 681 35.673 2.146 17.810 1.00 0.00 H -HETATM 2043 H2 HOH A 681 34.760 1.339 16.911 1.00 0.00 H -HETATM 2044 O HOH A 682 12.129 46.367 20.203 1.00 0.00 O -HETATM 2045 H1 HOH A 682 12.668 45.583 20.100 1.00 0.00 H -HETATM 2046 H2 HOH A 682 11.368 46.074 20.701 1.00 0.00 H -HETATM 2047 O HOH A 683 17.849 41.719 28.580 1.00 0.00 O -HETATM 2048 H1 HOH A 683 17.149 41.542 29.209 1.00 0.00 H -HETATM 2049 H2 HOH A 683 18.609 41.257 28.928 1.00 0.00 H -HETATM 2050 O HOH A 684 45.785 2.292 14.024 1.00 0.00 O -HETATM 2051 H1 HOH A 684 45.894 2.895 14.760 1.00 0.00 H -HETATM 2052 H2 HOH A 684 45.506 1.471 14.425 1.00 0.00 H -HETATM 2053 O HOH A 685 44.260 30.365 17.182 1.00 0.00 O -HETATM 2054 H1 HOH A 685 43.406 30.446 17.607 1.00 0.00 H -HETATM 2055 H2 HOH A 685 44.868 30.180 17.896 1.00 0.00 H -HETATM 2056 O HOH A 686 2.593 37.561 14.972 1.00 0.00 O -HETATM 2057 H1 HOH A 686 2.494 37.608 14.021 1.00 0.00 H -HETATM 2058 H2 HOH A 686 3.477 37.227 15.107 1.00 0.00 H -HETATM 2059 O HOH A 687 13.298 49.057 36.507 1.00 0.00 O -HETATM 2060 H1 HOH A 687 13.999 48.984 35.860 1.00 0.00 H -HETATM 2061 H2 HOH A 687 12.674 48.375 36.264 1.00 0.00 H -HETATM 2062 O HOH A 688 39.340 28.871 29.028 1.00 0.00 O -HETATM 2063 H1 HOH A 688 39.473 28.233 28.327 1.00 0.00 H -HETATM 2064 H2 HOH A 688 40.162 28.871 29.515 1.00 0.00 H -HETATM 2065 O HOH A 689 5.437 20.777 43.524 1.00 0.00 O -HETATM 2066 H1 HOH A 689 4.544 21.020 43.282 1.00 0.00 H -HETATM 2067 H2 HOH A 689 5.974 21.066 42.789 1.00 0.00 H -HETATM 2068 O HOH A 690 21.134 40.858 39.231 1.00 0.00 O -HETATM 2069 H1 HOH A 690 22.083 40.980 39.186 1.00 0.00 H -HETATM 2070 H2 HOH A 690 20.920 40.344 38.455 1.00 0.00 H -HETATM 2071 O HOH A 691 28.054 33.032 32.575 1.00 0.00 O -HETATM 2072 H1 HOH A 691 27.871 33.968 32.493 1.00 0.00 H -HETATM 2073 H2 HOH A 691 28.802 32.881 31.999 1.00 0.00 H -HETATM 2074 O HOH A 692 20.746 29.309 37.555 1.00 0.00 O -HETATM 2075 H1 HOH A 692 21.374 29.765 38.115 1.00 0.00 H -HETATM 2076 H2 HOH A 692 19.894 29.658 37.812 1.00 0.00 H -HETATM 2077 O HOH A 693 22.164 26.905 -0.023 1.00 0.00 O -HETATM 2078 H1 HOH A 693 22.214 26.092 0.481 1.00 0.00 H -HETATM 2079 H2 HOH A 693 22.882 27.440 0.311 1.00 0.00 H -HETATM 2080 O HOH A 694 1.390 1.849 21.138 1.00 0.00 O -HETATM 2081 H1 HOH A 694 2.310 1.925 21.394 1.00 0.00 H -HETATM 2082 H2 HOH A 694 1.203 2.658 20.666 1.00 0.00 H -HETATM 2083 O HOH A 695 8.995 15.955 1.329 1.00 0.00 O -HETATM 2084 H1 HOH A 695 8.206 16.224 1.799 1.00 0.00 H -HETATM 2085 H2 HOH A 695 9.471 16.768 1.170 1.00 0.00 H -HETATM 2086 O HOH A 696 45.806 23.015 6.976 1.00 0.00 O -HETATM 2087 H1 HOH A 696 45.235 23.450 6.342 1.00 0.00 H -HETATM 2088 H2 HOH A 696 45.212 22.526 7.541 1.00 0.00 H -HETATM 2089 O HOH A 697 48.670 2.953 0.673 1.00 0.00 O -HETATM 2090 H1 HOH A 697 47.968 2.824 0.036 1.00 0.00 H -HETATM 2091 H2 HOH A 697 49.041 3.806 0.455 1.00 0.00 H -HETATM 2092 O HOH A 698 44.944 37.743 46.113 1.00 0.00 O -HETATM 2093 H1 HOH A 698 44.381 36.983 46.260 1.00 0.00 H -HETATM 2094 H2 HOH A 698 45.475 37.808 46.904 1.00 0.00 H -HETATM 2095 O HOH A 699 12.933 37.517 46.487 1.00 0.00 O -HETATM 2096 H1 HOH A 699 12.997 38.367 46.052 1.00 0.00 H -HETATM 2097 H2 HOH A 699 12.866 37.726 47.417 1.00 0.00 H -HETATM 2098 O HOH A 700 5.759 9.682 12.948 1.00 0.00 O -HETATM 2099 H1 HOH A 700 5.645 8.740 12.819 1.00 0.00 H -HETATM 2100 H2 HOH A 700 5.029 10.080 12.477 1.00 0.00 H -HETATM 2101 O HOH A 701 39.652 7.766 7.707 1.00 0.00 O -HETATM 2102 H1 HOH A 701 40.297 7.447 7.075 1.00 0.00 H -HETATM 2103 H2 HOH A 701 38.814 7.441 7.382 1.00 0.00 H -HETATM 2104 O HOH A 702 39.882 8.929 20.645 1.00 0.00 O -HETATM 2105 H1 HOH A 702 40.451 9.698 20.643 1.00 0.00 H -HETATM 2106 H2 HOH A 702 39.332 9.033 19.871 1.00 0.00 H -HETATM 2107 O HOH A 703 39.042 48.120 30.826 1.00 0.00 O -HETATM 2108 H1 HOH A 703 39.528 47.462 31.324 1.00 0.00 H -HETATM 2109 H2 HOH A 703 39.689 48.506 30.239 1.00 0.00 H -HETATM 2110 O HOH A 704 44.162 29.503 14.244 1.00 0.00 O -HETATM 2111 H1 HOH A 704 43.396 28.946 14.105 1.00 0.00 H -HETATM 2112 H2 HOH A 704 44.341 29.437 15.180 1.00 0.00 H -HETATM 2113 O HOH A 705 31.796 2.870 11.342 1.00 0.00 O -HETATM 2114 H1 HOH A 705 31.765 1.914 11.321 1.00 0.00 H -HETATM 2115 H2 HOH A 705 31.310 3.111 12.128 1.00 0.00 H -HETATM 2116 O HOH A 706 9.025 43.826 25.656 1.00 0.00 O -HETATM 2117 H1 HOH A 706 9.229 43.897 26.589 1.00 0.00 H -HETATM 2118 H2 HOH A 706 8.389 44.520 25.494 1.00 0.00 H -HETATM 2119 O HOH A 707 49.995 32.335 45.900 1.00 0.00 O -HETATM 2120 H1 HOH A 707 49.798 33.247 46.114 1.00 0.00 H -HETATM 2121 H2 HOH A 707 49.765 31.847 46.689 1.00 0.00 H -HETATM 2122 O HOH A 708 31.609 36.653 45.847 1.00 0.00 O -HETATM 2123 H1 HOH A 708 31.496 36.576 46.795 1.00 0.00 H -HETATM 2124 H2 HOH A 708 30.999 37.342 45.588 1.00 0.00 H -HETATM 2125 O HOH A 709 49.993 37.560 44.753 1.00 0.00 O -HETATM 2126 H1 HOH A 709 49.623 37.816 45.598 1.00 0.00 H -HETATM 2127 H2 HOH A 709 49.802 36.627 44.679 1.00 0.00 H -HETATM 2128 O HOH A 710 48.477 23.282 29.410 1.00 0.00 O -HETATM 2129 H1 HOH A 710 48.121 23.246 28.522 1.00 0.00 H -HETATM 2130 H2 HOH A 710 48.112 22.516 29.848 1.00 0.00 H -HETATM 2131 O HOH A 711 19.313 33.898 13.779 1.00 0.00 O -HETATM 2132 H1 HOH A 711 19.940 34.500 14.181 1.00 0.00 H -HETATM 2133 H2 HOH A 711 18.628 34.463 13.426 1.00 0.00 H -HETATM 2134 O HOH A 712 0.916 28.309 27.775 1.00 0.00 O -HETATM 2135 H1 HOH A 712 0.195 28.585 27.209 1.00 0.00 H -HETATM 2136 H2 HOH A 712 1.699 28.663 27.358 1.00 0.00 H -HETATM 2137 O HOH A 713 46.073 0.270 45.689 1.00 0.00 O -HETATM 2138 H1 HOH A 713 46.796 0.140 45.075 1.00 0.00 H -HETATM 2139 H2 HOH A 713 46.491 0.341 46.545 1.00 0.00 H -HETATM 2140 O HOH A 714 33.502 16.407 34.473 1.00 0.00 O -HETATM 2141 H1 HOH A 714 32.762 16.998 34.336 1.00 0.00 H -HETATM 2142 H2 HOH A 714 33.111 15.608 34.824 1.00 0.00 H -HETATM 2143 O HOH A 715 37.744 48.653 19.725 1.00 0.00 O -HETATM 2144 H1 HOH A 715 37.757 47.704 19.851 1.00 0.00 H -HETATM 2145 H2 HOH A 715 37.379 48.776 18.851 1.00 0.00 H -HETATM 2146 O HOH A 716 43.778 26.954 8.389 1.00 0.00 O -HETATM 2147 H1 HOH A 716 43.308 26.270 8.867 1.00 0.00 H -HETATM 2148 H2 HOH A 716 44.389 27.318 9.027 1.00 0.00 H -HETATM 2149 O HOH A 717 14.459 15.926 17.768 1.00 0.00 O -HETATM 2150 H1 HOH A 717 13.685 16.233 17.294 1.00 0.00 H -HETATM 2151 H2 HOH A 717 15.186 16.408 17.379 1.00 0.00 H -HETATM 2152 O HOH A 718 41.233 4.813 37.109 1.00 0.00 O -HETATM 2153 H1 HOH A 718 41.053 5.561 36.540 1.00 0.00 H -HETATM 2154 H2 HOH A 718 42.086 4.491 36.823 1.00 0.00 H -HETATM 2155 O HOH A 719 8.999 41.126 44.282 1.00 0.00 O -HETATM 2156 H1 HOH A 719 9.135 41.846 44.897 1.00 0.00 H -HETATM 2157 H2 HOH A 719 8.255 40.643 44.635 1.00 0.00 H -HETATM 2158 O HOH A 720 48.749 41.768 39.496 1.00 0.00 O -HETATM 2159 H1 HOH A 720 48.447 41.723 40.403 1.00 0.00 H -HETATM 2160 H2 HOH A 720 48.016 41.437 38.981 1.00 0.00 H -HETATM 2161 O HOH A 721 27.472 47.130 46.836 1.00 0.00 O -HETATM 2162 H1 HOH A 721 27.389 46.873 47.755 1.00 0.00 H -HETATM 2163 H2 HOH A 721 27.625 46.311 46.369 1.00 0.00 H -HETATM 2164 O HOH A 722 17.579 14.773 32.164 1.00 0.00 O -HETATM 2165 H1 HOH A 722 18.198 15.151 32.790 1.00 0.00 H -HETATM 2166 H2 HOH A 722 17.338 15.501 31.594 1.00 0.00 H -HETATM 2167 O HOH A 723 41.820 4.168 45.855 1.00 0.00 O -HETATM 2168 H1 HOH A 723 41.878 4.123 46.809 1.00 0.00 H -HETATM 2169 H2 HOH A 723 41.965 5.090 45.647 1.00 0.00 H -HETATM 2170 O HOH A 724 20.008 26.275 34.315 1.00 0.00 O -HETATM 2171 H1 HOH A 724 20.760 26.061 34.867 1.00 0.00 H -HETATM 2172 H2 HOH A 724 20.207 27.139 33.959 1.00 0.00 H -HETATM 2173 O HOH A 725 18.305 11.773 32.788 1.00 0.00 O -HETATM 2174 H1 HOH A 725 18.084 11.292 33.586 1.00 0.00 H -HETATM 2175 H2 HOH A 725 19.187 12.106 32.943 1.00 0.00 H -HETATM 2176 O HOH A 726 12.355 47.687 30.524 1.00 0.00 O -HETATM 2177 H1 HOH A 726 12.415 48.450 31.100 1.00 0.00 H -HETATM 2178 H2 HOH A 726 11.782 47.966 29.812 1.00 0.00 H -HETATM 2179 O HOH A 727 17.088 5.550 3.148 1.00 0.00 O -HETATM 2180 H1 HOH A 727 16.904 6.486 3.233 1.00 0.00 H -HETATM 2181 H2 HOH A 727 17.342 5.274 4.027 1.00 0.00 H -HETATM 2182 O HOH A 728 1.148 21.615 43.500 1.00 0.00 O -HETATM 2183 H1 HOH A 728 2.051 21.742 43.210 1.00 0.00 H -HETATM 2184 H2 HOH A 728 0.702 21.238 42.743 1.00 0.00 H -HETATM 2185 O HOH A 729 4.538 13.083 46.799 1.00 0.00 O -HETATM 2186 H1 HOH A 729 3.954 12.907 46.061 1.00 0.00 H -HETATM 2187 H2 HOH A 729 4.522 12.279 47.316 1.00 0.00 H -HETATM 2188 O HOH A 730 32.061 36.172 9.879 1.00 0.00 O -HETATM 2189 H1 HOH A 730 32.704 36.761 9.484 1.00 0.00 H -HETATM 2190 H2 HOH A 730 32.309 35.302 9.573 1.00 0.00 H -HETATM 2191 O HOH A 731 38.527 36.455 13.944 1.00 0.00 O -HETATM 2192 H1 HOH A 731 39.473 36.477 13.804 1.00 0.00 H -HETATM 2193 H2 HOH A 731 38.190 37.190 13.435 1.00 0.00 H -HETATM 2194 O HOH A 732 30.308 31.432 37.421 1.00 0.00 O -HETATM 2195 H1 HOH A 732 30.323 32.287 37.853 1.00 0.00 H -HETATM 2196 H2 HOH A 732 29.439 31.083 37.605 1.00 0.00 H -HETATM 2197 O HOH A 733 41.130 31.712 35.138 1.00 0.00 O -HETATM 2198 H1 HOH A 733 41.730 31.286 35.751 1.00 0.00 H -HETATM 2199 H2 HOH A 733 41.697 32.083 34.465 1.00 0.00 H -HETATM 2200 O HOH A 734 40.599 42.231 15.884 1.00 0.00 O -HETATM 2201 H1 HOH A 734 40.236 41.346 15.839 1.00 0.00 H -HETATM 2202 H2 HOH A 734 41.218 42.202 16.611 1.00 0.00 H -HETATM 2203 O HOH A 735 41.181 9.986 34.642 1.00 0.00 O -HETATM 2204 H1 HOH A 735 41.053 9.250 35.240 1.00 0.00 H -HETATM 2205 H2 HOH A 735 42.033 10.346 34.881 1.00 0.00 H -HETATM 2206 O HOH A 736 19.262 10.420 15.110 1.00 0.00 O -HETATM 2207 H1 HOH A 736 18.321 10.593 15.072 1.00 0.00 H -HETATM 2208 H2 HOH A 736 19.634 10.953 14.410 1.00 0.00 H -HETATM 2209 O HOH A 737 3.639 7.841 49.619 1.00 0.00 O -HETATM 2210 H1 HOH A 737 3.107 8.542 49.242 1.00 0.00 H -HETATM 2211 H2 HOH A 737 3.061 7.081 49.635 1.00 0.00 H -HETATM 2212 O HOH A 738 40.257 22.642 27.615 1.00 0.00 O -HETATM 2213 H1 HOH A 738 39.933 22.054 28.298 1.00 0.00 H -HETATM 2214 H2 HOH A 738 39.878 23.492 27.828 1.00 0.00 H -HETATM 2215 O HOH A 739 44.675 40.151 31.329 1.00 0.00 O -HETATM 2216 H1 HOH A 739 44.528 40.877 30.723 1.00 0.00 H -HETATM 2217 H2 HOH A 739 45.341 39.613 30.906 1.00 0.00 H -HETATM 2218 O HOH A 740 1.095 5.808 29.999 1.00 0.00 O -HETATM 2219 H1 HOH A 740 1.880 6.300 30.244 1.00 0.00 H -HETATM 2220 H2 HOH A 740 0.367 6.359 30.281 1.00 0.00 H -HETATM 2221 O HOH A 741 25.737 11.787 32.253 1.00 0.00 O -HETATM 2222 H1 HOH A 741 25.360 12.083 31.424 1.00 0.00 H -HETATM 2223 H2 HOH A 741 26.678 11.920 32.152 1.00 0.00 H -HETATM 2224 O HOH A 742 22.313 7.993 30.512 1.00 0.00 O -HETATM 2225 H1 HOH A 742 23.077 7.447 30.701 1.00 0.00 H -HETATM 2226 H2 HOH A 742 22.155 8.475 31.322 1.00 0.00 H -HETATM 2227 O HOH A 743 37.368 27.126 40.997 1.00 0.00 O -HETATM 2228 H1 HOH A 743 37.213 27.505 40.131 1.00 0.00 H -HETATM 2229 H2 HOH A 743 36.683 27.498 41.549 1.00 0.00 H -HETATM 2230 O HOH A 744 6.312 35.029 13.696 1.00 0.00 O -HETATM 2231 H1 HOH A 744 5.676 34.390 13.372 1.00 0.00 H -HETATM 2232 H2 HOH A 744 6.191 35.031 14.643 1.00 0.00 H -HETATM 2233 O HOH A 745 8.069 11.443 24.316 1.00 0.00 O -HETATM 2234 H1 HOH A 745 7.546 10.730 24.685 1.00 0.00 H -HETATM 2235 H2 HOH A 745 8.904 11.038 24.090 1.00 0.00 H -HETATM 2236 O HOH A 746 43.433 22.032 37.973 1.00 0.00 O -HETATM 2237 H1 HOH A 746 42.798 21.337 38.146 1.00 0.00 H -HETATM 2238 H2 HOH A 746 42.929 22.717 37.537 1.00 0.00 H -HETATM 2239 O HOH A 747 8.734 8.072 34.721 1.00 0.00 O -HETATM 2240 H1 HOH A 747 8.860 8.782 34.090 1.00 0.00 H -HETATM 2241 H2 HOH A 747 9.428 7.447 34.522 1.00 0.00 H -HETATM 2242 O HOH A 748 3.587 44.151 47.569 1.00 0.00 O -HETATM 2243 H1 HOH A 748 3.093 44.805 47.074 1.00 0.00 H -HETATM 2244 H2 HOH A 748 2.920 43.620 48.000 1.00 0.00 H -HETATM 2245 O HOH A 749 42.549 24.984 22.501 1.00 0.00 O -HETATM 2246 H1 HOH A 749 41.697 24.837 22.913 1.00 0.00 H -HETATM 2247 H2 HOH A 749 43.116 24.310 22.871 1.00 0.00 H -HETATM 2248 O HOH A 750 3.746 7.573 41.349 1.00 0.00 O -HETATM 2249 H1 HOH A 750 2.799 7.703 41.306 1.00 0.00 H -HETATM 2250 H2 HOH A 750 3.863 6.851 41.964 1.00 0.00 H -HETATM 2251 O HOH A 751 42.713 33.122 46.818 1.00 0.00 O -HETATM 2252 H1 HOH A 751 43.509 33.150 47.349 1.00 0.00 H -HETATM 2253 H2 HOH A 751 42.569 34.028 46.551 1.00 0.00 H -HETATM 2254 O HOH A 752 44.296 19.826 5.417 1.00 0.00 O -HETATM 2255 H1 HOH A 752 43.853 20.639 5.660 1.00 0.00 H -HETATM 2256 H2 HOH A 752 43.624 19.306 4.979 1.00 0.00 H -HETATM 2257 O HOH A 753 39.198 1.703 4.425 1.00 0.00 O -HETATM 2258 H1 HOH A 753 39.720 1.728 5.228 1.00 0.00 H -HETATM 2259 H2 HOH A 753 38.579 2.424 4.518 1.00 0.00 H -HETATM 2260 O HOH A 754 37.647 19.930 28.224 1.00 0.00 O -HETATM 2261 H1 HOH A 754 38.250 19.374 27.731 1.00 0.00 H -HETATM 2262 H2 HOH A 754 37.103 20.347 27.558 1.00 0.00 H -HETATM 2263 O HOH A 755 24.846 6.093 15.324 1.00 0.00 O -HETATM 2264 H1 HOH A 755 24.338 5.350 15.650 1.00 0.00 H -HETATM 2265 H2 HOH A 755 25.688 6.024 15.769 1.00 0.00 H -HETATM 2266 O HOH A 756 21.785 9.006 39.563 1.00 0.00 O -HETATM 2267 H1 HOH A 756 22.397 8.626 38.932 1.00 0.00 H -HETATM 2268 H2 HOH A 756 20.920 8.769 39.233 1.00 0.00 H -HETATM 2269 O HOH A 757 3.785 34.422 16.587 1.00 0.00 O -HETATM 2270 H1 HOH A 757 3.163 34.072 15.948 1.00 0.00 H -HETATM 2271 H2 HOH A 757 4.618 34.011 16.362 1.00 0.00 H -HETATM 2272 O HOH A 758 23.242 28.769 43.391 1.00 0.00 O -HETATM 2273 H1 HOH A 758 22.861 28.756 44.269 1.00 0.00 H -HETATM 2274 H2 HOH A 758 23.233 29.690 43.137 1.00 0.00 H -HETATM 2275 O HOH A 759 14.099 15.526 6.194 1.00 0.00 O -HETATM 2276 H1 HOH A 759 15.000 15.457 6.512 1.00 0.00 H -HETATM 2277 H2 HOH A 759 13.854 14.632 5.966 1.00 0.00 H -HETATM 2278 O HOH A 760 7.070 26.881 10.724 1.00 0.00 O -HETATM 2279 H1 HOH A 760 7.067 27.126 9.798 1.00 0.00 H -HETATM 2280 H2 HOH A 760 7.882 26.392 10.842 1.00 0.00 H -HETATM 2281 O HOH A 761 29.994 22.484 46.453 1.00 0.00 O -HETATM 2282 H1 HOH A 761 30.185 23.377 46.741 1.00 0.00 H -HETATM 2283 H2 HOH A 761 30.068 21.954 47.245 1.00 0.00 H -HETATM 2284 O HOH A 762 14.774 11.032 0.627 1.00 0.00 O -HETATM 2285 H1 HOH A 762 15.688 11.271 0.475 1.00 0.00 H -HETATM 2286 H2 HOH A 762 14.647 10.230 0.124 1.00 0.00 H -HETATM 2287 O HOH A 763 22.597 6.120 34.268 1.00 0.00 O -HETATM 2288 H1 HOH A 763 21.990 5.936 34.986 1.00 0.00 H -HETATM 2289 H2 HOH A 763 23.464 6.059 34.664 1.00 0.00 H -HETATM 2290 O HOH A 764 39.941 28.839 40.629 1.00 0.00 O -HETATM 2291 H1 HOH A 764 39.999 28.743 41.579 1.00 0.00 H -HETATM 2292 H2 HOH A 764 39.624 29.729 40.494 1.00 0.00 H -HETATM 2293 O HOH A 765 35.552 39.265 46.701 1.00 0.00 O -HETATM 2294 H1 HOH A 765 34.769 39.454 47.218 1.00 0.00 H -HETATM 2295 H2 HOH A 765 35.984 38.554 47.169 1.00 0.00 H -HETATM 2296 O HOH A 766 20.728 39.373 31.026 1.00 0.00 O -HETATM 2297 H1 HOH A 766 20.048 39.977 30.727 1.00 0.00 H -HETATM 2298 H2 HOH A 766 21.489 39.581 30.487 1.00 0.00 H -HETATM 2299 O HOH A 767 6.891 2.215 36.256 1.00 0.00 O -HETATM 2300 H1 HOH A 767 6.018 1.873 36.451 1.00 0.00 H -HETATM 2301 H2 HOH A 767 6.926 3.057 36.704 1.00 0.00 H -HETATM 2302 O HOH A 768 38.639 18.167 31.458 1.00 0.00 O -HETATM 2303 H1 HOH A 768 38.651 17.546 32.187 1.00 0.00 H -HETATM 2304 H2 HOH A 768 39.290 17.830 30.844 1.00 0.00 H -HETATM 2305 O HOH A 769 20.167 23.398 32.250 1.00 0.00 O -HETATM 2306 H1 HOH A 769 20.022 22.914 33.064 1.00 0.00 H -HETATM 2307 H2 HOH A 769 20.654 22.793 31.693 1.00 0.00 H -HETATM 2308 O HOH A 770 31.153 16.124 22.638 1.00 0.00 O -HETATM 2309 H1 HOH A 770 32.050 16.180 22.309 1.00 0.00 H -HETATM 2310 H2 HOH A 770 31.104 16.791 23.320 1.00 0.00 H -HETATM 2311 O HOH A 771 28.195 19.364 10.687 1.00 0.00 O -HETATM 2312 H1 HOH A 771 27.311 19.002 10.624 1.00 0.00 H -HETATM 2313 H2 HOH A 771 28.772 18.621 10.524 1.00 0.00 H -HETATM 2314 O HOH A 772 31.712 40.095 40.571 1.00 0.00 O -HETATM 2315 H1 HOH A 772 32.197 40.167 41.393 1.00 0.00 H -HETATM 2316 H2 HOH A 772 31.290 39.239 40.613 1.00 0.00 H -HETATM 2317 O HOH A 773 24.176 4.257 39.791 1.00 0.00 O -HETATM 2318 H1 HOH A 773 24.589 3.707 40.457 1.00 0.00 H -HETATM 2319 H2 HOH A 773 23.507 4.749 40.264 1.00 0.00 H -HETATM 2320 O HOH A 774 49.291 37.439 18.696 1.00 0.00 O -HETATM 2321 H1 HOH A 774 48.578 37.843 19.190 1.00 0.00 H -HETATM 2322 H2 HOH A 774 49.080 36.507 18.686 1.00 0.00 H -HETATM 2323 O HOH A 775 25.648 7.985 2.159 1.00 0.00 O -HETATM 2324 H1 HOH A 775 25.148 7.251 1.799 1.00 0.00 H -HETATM 2325 H2 HOH A 775 25.651 8.639 1.463 1.00 0.00 H -HETATM 2326 O HOH A 776 48.633 47.040 49.497 1.00 0.00 O -HETATM 2327 H1 HOH A 776 48.026 47.462 48.888 1.00 0.00 H -HETATM 2328 H2 HOH A 776 48.692 46.137 49.192 1.00 0.00 H -HETATM 2329 O HOH A 777 10.287 26.298 44.804 1.00 0.00 O -HETATM 2330 H1 HOH A 777 11.053 26.864 44.708 1.00 0.00 H -HETATM 2331 H2 HOH A 777 9.563 26.808 44.444 1.00 0.00 H -HETATM 2332 O HOH A 778 24.342 7.056 27.777 1.00 0.00 O -HETATM 2333 H1 HOH A 778 24.951 6.702 27.128 1.00 0.00 H -HETATM 2334 H2 HOH A 778 23.511 6.623 27.590 1.00 0.00 H -HETATM 2335 O HOH A 779 38.086 25.075 46.092 1.00 0.00 O -HETATM 2336 H1 HOH A 779 37.895 25.681 46.809 1.00 0.00 H -HETATM 2337 H2 HOH A 779 37.689 25.478 45.322 1.00 0.00 H -HETATM 2338 O HOH A 780 14.670 25.725 18.637 1.00 0.00 O -HETATM 2339 H1 HOH A 780 14.660 26.394 17.952 1.00 0.00 H -HETATM 2340 H2 HOH A 780 15.403 25.157 18.409 1.00 0.00 H -HETATM 2341 O HOH A 781 7.746 36.226 42.015 1.00 0.00 O -HETATM 2342 H1 HOH A 781 8.013 36.177 41.097 1.00 0.00 H -HETATM 2343 H2 HOH A 781 7.696 37.162 42.202 1.00 0.00 H -HETATM 2344 O HOH A 782 30.020 36.058 20.388 1.00 0.00 O -HETATM 2345 H1 HOH A 782 30.303 36.787 19.836 1.00 0.00 H -HETATM 2346 H2 HOH A 782 30.812 35.775 20.841 1.00 0.00 H -HETATM 2347 O HOH A 783 49.482 35.565 14.362 1.00 0.00 O -HETATM 2348 H1 HOH A 783 48.666 35.545 14.861 1.00 0.00 H -HETATM 2349 H2 HOH A 783 50.000 34.844 14.717 1.00 0.00 H -HETATM 2350 O HOH A 784 24.885 30.962 25.217 1.00 0.00 O -HETATM 2351 H1 HOH A 784 24.459 31.227 26.032 1.00 0.00 H -HETATM 2352 H2 HOH A 784 25.488 30.268 25.474 1.00 0.00 H -HETATM 2353 O HOH A 785 44.056 19.123 20.445 1.00 0.00 O -HETATM 2354 H1 HOH A 785 44.269 19.965 20.041 1.00 0.00 H -HETATM 2355 H2 HOH A 785 44.162 19.272 21.383 1.00 0.00 H -HETATM 2356 O HOH A 786 3.635 19.810 30.958 1.00 0.00 O -HETATM 2357 H1 HOH A 786 4.078 19.157 31.500 1.00 0.00 H -HETATM 2358 H2 HOH A 786 2.825 19.385 30.682 1.00 0.00 H -HETATM 2359 O HOH A 787 42.030 49.021 9.716 1.00 0.00 O -HETATM 2360 H1 HOH A 787 41.244 49.512 9.477 1.00 0.00 H -HETATM 2361 H2 HOH A 787 42.755 49.600 9.488 1.00 0.00 H -HETATM 2362 O HOH A 788 42.792 20.505 25.915 1.00 0.00 O -HETATM 2363 H1 HOH A 788 41.954 20.135 25.636 1.00 0.00 H -HETATM 2364 H2 HOH A 788 42.673 21.451 25.847 1.00 0.00 H -HETATM 2365 O HOH A 789 1.698 37.965 18.026 1.00 0.00 O -HETATM 2366 H1 HOH A 789 1.125 37.627 17.338 1.00 0.00 H -HETATM 2367 H2 HOH A 789 1.959 38.831 17.719 1.00 0.00 H -HETATM 2368 O HOH A 790 19.801 45.575 5.682 1.00 0.00 O -HETATM 2369 H1 HOH A 790 19.263 46.315 5.964 1.00 0.00 H -HETATM 2370 H2 HOH A 790 19.443 44.823 6.151 1.00 0.00 H -HETATM 2371 O HOH A 791 10.954 13.451 12.536 1.00 0.00 O -HETATM 2372 H1 HOH A 791 10.414 14.132 12.938 1.00 0.00 H -HETATM 2373 H2 HOH A 791 10.379 12.691 12.473 1.00 0.00 H -HETATM 2374 O HOH A 792 32.430 17.781 44.103 1.00 0.00 O -HETATM 2375 H1 HOH A 792 31.671 17.325 44.467 1.00 0.00 H -HETATM 2376 H2 HOH A 792 32.060 18.515 43.615 1.00 0.00 H -HETATM 2377 O HOH A 793 19.077 37.941 11.675 1.00 0.00 O -HETATM 2378 H1 HOH A 793 20.016 38.106 11.588 1.00 0.00 H -HETATM 2379 H2 HOH A 793 18.746 38.685 12.173 1.00 0.00 H -HETATM 2380 O HOH A 794 6.145 9.037 43.707 1.00 0.00 O -HETATM 2381 H1 HOH A 794 6.933 9.384 44.126 1.00 0.00 H -HETATM 2382 H2 HOH A 794 6.106 8.124 43.985 1.00 0.00 H -HETATM 2383 O HOH A 795 7.862 46.917 3.159 1.00 0.00 O -HETATM 2384 H1 HOH A 795 7.584 47.651 3.708 1.00 0.00 H -HETATM 2385 H2 HOH A 795 7.047 46.511 2.870 1.00 0.00 H -HETATM 2386 O HOH A 796 25.993 3.899 17.079 1.00 0.00 O -HETATM 2387 H1 HOH A 796 25.214 3.508 17.475 1.00 0.00 H -HETATM 2388 H2 HOH A 796 26.565 4.101 17.818 1.00 0.00 H -HETATM 2389 O HOH A 797 21.937 17.340 31.384 1.00 0.00 O -HETATM 2390 H1 HOH A 797 22.461 17.643 32.126 1.00 0.00 H -HETATM 2391 H2 HOH A 797 21.046 17.617 31.588 1.00 0.00 H -HETATM 2392 O HOH A 798 34.981 35.106 3.891 1.00 0.00 O -HETATM 2393 H1 HOH A 798 34.783 34.312 3.396 1.00 0.00 H -HETATM 2394 H2 HOH A 798 34.724 35.822 3.313 1.00 0.00 H -HETATM 2395 O HOH A 799 46.967 32.764 42.668 1.00 0.00 O -HETATM 2396 H1 HOH A 799 46.752 32.303 41.857 1.00 0.00 H -HETATM 2397 H2 HOH A 799 46.270 33.409 42.771 1.00 0.00 H -HETATM 2398 O HOH A 800 39.012 13.461 7.096 1.00 0.00 O -HETATM 2399 H1 HOH A 800 38.509 12.686 6.844 1.00 0.00 H -HETATM 2400 H2 HOH A 800 39.810 13.411 6.573 1.00 0.00 H -HETATM 2401 O HOH A 801 8.203 30.704 20.373 1.00 0.00 O -HETATM 2402 H1 HOH A 801 7.859 30.020 20.948 1.00 0.00 H -HETATM 2403 H2 HOH A 801 7.495 31.342 20.305 1.00 0.00 H -HETATM 2404 O HOH A 802 46.303 38.507 8.775 1.00 0.00 O -HETATM 2405 H1 HOH A 802 46.516 39.370 9.131 1.00 0.00 H -HETATM 2406 H2 HOH A 802 45.685 38.684 8.068 1.00 0.00 H -HETATM 2407 O HOH A 803 36.402 30.233 19.257 1.00 0.00 O -HETATM 2408 H1 HOH A 803 35.497 29.956 19.402 1.00 0.00 H -HETATM 2409 H2 HOH A 803 36.929 29.603 19.744 1.00 0.00 H -HETATM 2410 O HOH A 804 12.414 43.206 3.052 1.00 0.00 O -HETATM 2411 H1 HOH A 804 13.127 42.588 3.217 1.00 0.00 H -HETATM 2412 H2 HOH A 804 12.525 43.464 2.139 1.00 0.00 H -HETATM 2413 O HOH A 805 40.054 39.016 43.847 1.00 0.00 O -HETATM 2414 H1 HOH A 805 40.785 39.138 44.454 1.00 0.00 H -HETATM 2415 H2 HOH A 805 39.513 39.795 43.962 1.00 0.00 H -HETATM 2416 O HOH A 806 39.828 43.519 28.902 1.00 0.00 O -HETATM 2417 H1 HOH A 806 40.180 44.405 28.985 1.00 0.00 H -HETATM 2418 H2 HOH A 806 38.894 43.643 28.743 1.00 0.00 H -HETATM 2419 O HOH A 807 27.807 1.027 3.088 1.00 0.00 O -HETATM 2420 H1 HOH A 807 27.855 0.170 3.513 1.00 0.00 H -HETATM 2421 H2 HOH A 807 28.665 1.144 2.684 1.00 0.00 H -HETATM 2422 O HOH A 808 20.718 27.039 26.802 1.00 0.00 O -HETATM 2423 H1 HOH A 808 21.266 27.701 26.379 1.00 0.00 H -HETATM 2424 H2 HOH A 808 21.024 26.208 26.444 1.00 0.00 H -HETATM 2425 O HOH A 809 15.864 3.982 44.207 1.00 0.00 O -HETATM 2426 H1 HOH A 809 16.666 4.250 44.656 1.00 0.00 H -HETATM 2427 H2 HOH A 809 15.227 3.855 44.907 1.00 0.00 H -HETATM 2428 O HOH A 810 7.489 26.389 48.726 1.00 0.00 O -HETATM 2429 H1 HOH A 810 7.305 26.814 49.564 1.00 0.00 H -HETATM 2430 H2 HOH A 810 7.331 25.461 48.885 1.00 0.00 H -HETATM 2431 O HOH A 811 38.241 14.369 23.454 1.00 0.00 O -HETATM 2432 H1 HOH A 811 38.852 13.886 22.898 1.00 0.00 H -HETATM 2433 H2 HOH A 811 38.199 15.241 23.065 1.00 0.00 H -HETATM 2434 O HOH A 812 28.542 38.933 21.683 1.00 0.00 O -HETATM 2435 H1 HOH A 812 28.048 39.060 22.493 1.00 0.00 H -HETATM 2436 H2 HOH A 812 29.316 39.485 21.782 1.00 0.00 H -HETATM 2437 O HOH A 813 44.943 18.926 0.212 1.00 0.00 O -HETATM 2438 H1 HOH A 813 44.739 19.857 0.297 1.00 0.00 H -HETATM 2439 H2 HOH A 813 45.644 18.773 0.843 1.00 0.00 H -HETATM 2440 O HOH A 814 11.270 40.986 6.911 1.00 0.00 O -HETATM 2441 H1 HOH A 814 11.969 40.990 7.565 1.00 0.00 H -HETATM 2442 H2 HOH A 814 10.624 41.605 7.244 1.00 0.00 H -HETATM 2443 O HOH A 815 0.590 15.218 25.155 1.00 0.00 O -HETATM 2444 H1 HOH A 815 0.586 14.633 24.397 1.00 0.00 H -HETATM 2445 H2 HOH A 815 1.053 15.998 24.856 1.00 0.00 H -HETATM 2446 O HOH A 816 44.299 5.399 25.542 1.00 0.00 O -HETATM 2447 H1 HOH A 816 45.187 5.244 25.219 1.00 0.00 H -HETATM 2448 H2 HOH A 816 43.764 4.738 25.105 1.00 0.00 H -HETATM 2449 O HOH A 817 46.748 11.887 23.908 1.00 0.00 O -HETATM 2450 H1 HOH A 817 46.952 12.381 23.113 1.00 0.00 H -HETATM 2451 H2 HOH A 817 46.835 10.971 23.652 1.00 0.00 H -HETATM 2452 O HOH A 818 20.090 11.905 39.445 1.00 0.00 O -HETATM 2453 H1 HOH A 818 19.747 12.290 40.252 1.00 0.00 H -HETATM 2454 H2 HOH A 818 20.958 12.292 39.343 1.00 0.00 H -HETATM 2455 O HOH A 819 9.652 29.609 18.326 1.00 0.00 O -HETATM 2456 H1 HOH A 819 10.596 29.760 18.373 1.00 0.00 H -HETATM 2457 H2 HOH A 819 9.458 29.055 19.081 1.00 0.00 H -HETATM 2458 O HOH A 820 26.957 23.795 6.142 1.00 0.00 O -HETATM 2459 H1 HOH A 820 27.462 24.608 6.167 1.00 0.00 H -HETATM 2460 H2 HOH A 820 27.249 23.355 5.346 1.00 0.00 H -HETATM 2461 O HOH A 821 40.657 16.881 14.991 1.00 0.00 O -HETATM 2462 H1 HOH A 821 40.884 16.940 15.919 1.00 0.00 H -HETATM 2463 H2 HOH A 821 41.480 16.665 14.555 1.00 0.00 H -HETATM 2464 O HOH A 822 8.205 35.544 16.937 1.00 0.00 O -HETATM 2465 H1 HOH A 822 7.375 35.973 17.143 1.00 0.00 H -HETATM 2466 H2 HOH A 822 7.974 34.630 16.783 1.00 0.00 H -HETATM 2467 O HOH A 823 0.806 11.329 33.314 1.00 0.00 O -HETATM 2468 H1 HOH A 823 1.436 10.730 32.912 1.00 0.00 H -HETATM 2469 H2 HOH A 823 0.062 11.334 32.715 1.00 0.00 H -HETATM 2470 O HOH A 824 36.996 23.151 43.647 1.00 0.00 O -HETATM 2471 H1 HOH A 824 37.465 22.405 43.271 1.00 0.00 H -HETATM 2472 H2 HOH A 824 37.549 23.906 43.454 1.00 0.00 H -HETATM 2473 O HOH A 825 23.110 26.786 39.841 1.00 0.00 O -HETATM 2474 H1 HOH A 825 23.664 26.859 39.064 1.00 0.00 H -HETATM 2475 H2 HOH A 825 23.100 27.666 40.214 1.00 0.00 H -HETATM 2476 O HOH A 826 33.749 42.420 36.860 1.00 0.00 O -HETATM 2477 H1 HOH A 826 34.705 42.383 36.867 1.00 0.00 H -HETATM 2478 H2 HOH A 826 33.491 41.865 36.126 1.00 0.00 H -HETATM 2479 O HOH A 827 19.538 22.125 40.252 1.00 0.00 O -HETATM 2480 H1 HOH A 827 19.338 22.280 41.176 1.00 0.00 H -HETATM 2481 H2 HOH A 827 20.470 22.316 40.171 1.00 0.00 H -HETATM 2482 O HOH A 828 31.324 46.078 14.973 1.00 0.00 O -HETATM 2483 H1 HOH A 828 31.362 46.846 15.542 1.00 0.00 H -HETATM 2484 H2 HOH A 828 31.824 46.327 14.198 1.00 0.00 H -HETATM 2485 O HOH A 829 47.618 15.425 11.801 1.00 0.00 O -HETATM 2486 H1 HOH A 829 48.503 15.075 11.902 1.00 0.00 H -HETATM 2487 H2 HOH A 829 47.402 15.789 12.657 1.00 0.00 H -HETATM 2488 O HOH A 830 1.306 42.810 28.641 1.00 0.00 O -HETATM 2489 H1 HOH A 830 1.841 43.602 28.593 1.00 0.00 H -HETATM 2490 H2 HOH A 830 1.842 42.186 29.127 1.00 0.00 H -HETATM 2491 O HOH A 831 44.504 14.528 23.989 1.00 0.00 O -HETATM 2492 H1 HOH A 831 45.354 14.629 24.418 1.00 0.00 H -HETATM 2493 H2 HOH A 831 43.946 15.183 24.404 1.00 0.00 H -HETATM 2494 O HOH A 832 22.472 6.670 24.711 1.00 0.00 O -HETATM 2495 H1 HOH A 832 22.831 7.212 25.414 1.00 0.00 H -HETATM 2496 H2 HOH A 832 21.548 6.569 24.932 1.00 0.00 H -HETATM 2497 O HOH A 833 48.312 18.493 36.456 1.00 0.00 O -HETATM 2498 H1 HOH A 833 49.254 18.467 36.624 1.00 0.00 H -HETATM 2499 H2 HOH A 833 48.225 18.987 35.643 1.00 0.00 H -HETATM 2500 O HOH A 834 45.938 28.285 16.488 1.00 0.00 O -HETATM 2501 H1 HOH A 834 46.051 27.464 16.008 1.00 0.00 H -HETATM 2502 H2 HOH A 834 46.624 28.272 17.154 1.00 0.00 H -HETATM 2503 O HOH A 835 6.217 44.948 30.390 1.00 0.00 O -HETATM 2504 H1 HOH A 835 5.411 44.499 30.135 1.00 0.00 H -HETATM 2505 H2 HOH A 835 6.210 44.934 31.345 1.00 0.00 H -HETATM 2506 O HOH A 836 17.963 22.725 3.997 1.00 0.00 O -HETATM 2507 H1 HOH A 836 17.237 22.161 3.727 1.00 0.00 H -HETATM 2508 H2 HOH A 836 18.679 22.495 3.408 1.00 0.00 H -HETATM 2509 O HOH A 837 45.158 18.668 34.494 1.00 0.00 O -HETATM 2510 H1 HOH A 837 45.902 18.692 33.891 1.00 0.00 H -HETATM 2511 H2 HOH A 837 44.587 17.986 34.146 1.00 0.00 H -HETATM 2512 O HOH A 838 10.259 1.629 29.640 1.00 0.00 O -HETATM 2513 H1 HOH A 838 9.585 1.711 28.965 1.00 0.00 H -HETATM 2514 H2 HOH A 838 10.977 1.169 29.210 1.00 0.00 H -HETATM 2515 O HOH A 839 36.427 21.697 34.495 1.00 0.00 O -HETATM 2516 H1 HOH A 839 36.153 21.019 33.877 1.00 0.00 H -HETATM 2517 H2 HOH A 839 36.079 22.510 34.131 1.00 0.00 H -HETATM 2518 O HOH A 840 43.233 4.973 42.939 1.00 0.00 O -HETATM 2519 H1 HOH A 840 43.845 4.307 43.252 1.00 0.00 H -HETATM 2520 H2 HOH A 840 43.502 5.775 43.383 1.00 0.00 H -HETATM 2521 O HOH A 841 46.747 9.137 14.735 1.00 0.00 O -HETATM 2522 H1 HOH A 841 45.926 9.534 14.444 1.00 0.00 H -HETATM 2523 H2 HOH A 841 46.493 8.543 15.439 1.00 0.00 H -HETATM 2524 O HOH A 842 46.824 12.292 44.166 1.00 0.00 O -HETATM 2525 H1 HOH A 842 47.407 12.219 44.922 1.00 0.00 H -HETATM 2526 H2 HOH A 842 45.987 12.572 44.532 1.00 0.00 H -HETATM 2527 O HOH A 843 9.749 22.599 6.860 1.00 0.00 O -HETATM 2528 H1 HOH A 843 9.924 23.407 7.343 1.00 0.00 H -HETATM 2529 H2 HOH A 843 9.844 22.842 5.941 1.00 0.00 H -HETATM 2530 O HOH A 844 48.084 2.213 20.654 1.00 0.00 O -HETATM 2531 H1 HOH A 844 47.839 3.138 20.634 1.00 0.00 H -HETATM 2532 H2 HOH A 844 48.718 2.115 19.946 1.00 0.00 H -HETATM 2533 O HOH A 845 20.685 11.197 34.541 1.00 0.00 O -HETATM 2534 H1 HOH A 845 21.317 10.930 35.210 1.00 0.00 H -HETATM 2535 H2 HOH A 845 21.205 11.668 33.893 1.00 0.00 H -HETATM 2536 O HOH A 846 9.962 1.878 37.010 1.00 0.00 O -HETATM 2537 H1 HOH A 846 9.618 2.611 36.500 1.00 0.00 H -HETATM 2538 H2 HOH A 846 10.739 1.594 36.532 1.00 0.00 H -HETATM 2539 O HOH A 847 2.578 26.921 46.341 1.00 0.00 O -HETATM 2540 H1 HOH A 847 2.394 26.243 46.992 1.00 0.00 H -HETATM 2541 H2 HOH A 847 2.587 27.737 46.838 1.00 0.00 H -HETATM 2542 O HOH A 848 20.485 24.161 12.334 1.00 0.00 O -HETATM 2543 H1 HOH A 848 21.328 24.566 12.129 1.00 0.00 H -HETATM 2544 H2 HOH A 848 19.863 24.586 11.746 1.00 0.00 H -HETATM 2545 O HOH A 849 17.745 8.515 24.574 1.00 0.00 O -HETATM 2546 H1 HOH A 849 16.972 8.889 24.999 1.00 0.00 H -HETATM 2547 H2 HOH A 849 17.918 7.708 25.054 1.00 0.00 H -HETATM 2548 O HOH A 850 33.574 19.614 44.778 1.00 0.00 O -HETATM 2549 H1 HOH A 850 33.934 19.653 43.892 1.00 0.00 H -HETATM 2550 H2 HOH A 850 33.622 20.514 45.098 1.00 0.00 H -HETATM 2551 O HOH A 851 40.312 33.176 40.716 1.00 0.00 O -HETATM 2552 H1 HOH A 851 40.052 32.535 41.378 1.00 0.00 H -HETATM 2553 H2 HOH A 851 41.263 33.099 40.665 1.00 0.00 H -HETATM 2554 O HOH A 852 48.923 47.609 27.240 1.00 0.00 O -HETATM 2555 H1 HOH A 852 48.792 46.826 26.704 1.00 0.00 H -HETATM 2556 H2 HOH A 852 48.130 48.126 27.109 1.00 0.00 H -HETATM 2557 O HOH A 853 24.652 16.899 20.132 1.00 0.00 O -HETATM 2558 H1 HOH A 853 25.200 16.223 19.734 1.00 0.00 H -HETATM 2559 H2 HOH A 853 24.096 17.210 19.419 1.00 0.00 H -HETATM 2560 O HOH A 854 2.622 46.693 40.304 1.00 0.00 O -HETATM 2561 H1 HOH A 854 2.908 47.371 40.916 1.00 0.00 H -HETATM 2562 H2 HOH A 854 1.749 46.448 40.605 1.00 0.00 H -HETATM 2563 O HOH A 855 48.770 19.048 26.592 1.00 0.00 O -HETATM 2564 H1 HOH A 855 49.503 18.984 25.979 1.00 0.00 H -HETATM 2565 H2 HOH A 855 48.543 18.141 26.792 1.00 0.00 H -HETATM 2566 O HOH A 856 7.424 21.267 4.658 1.00 0.00 O -HETATM 2567 H1 HOH A 856 8.087 21.862 5.009 1.00 0.00 H -HETATM 2568 H2 HOH A 856 7.910 20.481 4.415 1.00 0.00 H -HETATM 2569 O HOH A 857 47.461 45.600 15.359 1.00 0.00 O -HETATM 2570 H1 HOH A 857 46.997 46.435 15.427 1.00 0.00 H -HETATM 2571 H2 HOH A 857 48.177 45.669 15.987 1.00 0.00 H -HETATM 2572 O HOH A 858 8.743 24.275 46.904 1.00 0.00 O -HETATM 2573 H1 HOH A 858 8.371 25.129 46.683 1.00 0.00 H -HETATM 2574 H2 HOH A 858 8.212 23.647 46.418 1.00 0.00 H -HETATM 2575 O HOH A 859 48.187 0.438 12.227 1.00 0.00 O -HETATM 2576 H1 HOH A 859 47.550 1.139 12.369 1.00 0.00 H -HETATM 2577 H2 HOH A 859 48.262 0.005 13.075 1.00 0.00 H -HETATM 2578 O HOH A 860 43.778 8.042 1.615 1.00 0.00 O -HETATM 2579 H1 HOH A 860 44.410 7.608 2.188 1.00 0.00 H -HETATM 2580 H2 HOH A 860 44.080 7.847 0.730 1.00 0.00 H -HETATM 2581 O HOH A 861 18.183 17.728 28.677 1.00 0.00 O -HETATM 2582 H1 HOH A 861 18.696 16.986 28.356 1.00 0.00 H -HETATM 2583 H2 HOH A 861 18.721 18.494 28.486 1.00 0.00 H -HETATM 2584 O HOH A 862 4.658 13.353 1.444 1.00 0.00 O -HETATM 2585 H1 HOH A 862 4.265 14.201 1.653 1.00 0.00 H -HETATM 2586 H2 HOH A 862 3.944 12.842 1.068 1.00 0.00 H -HETATM 2587 O HOH A 863 3.536 4.661 49.176 1.00 0.00 O -HETATM 2588 H1 HOH A 863 3.483 3.989 48.496 1.00 0.00 H -HETATM 2589 H2 HOH A 863 3.063 4.291 49.919 1.00 0.00 H -HETATM 2590 O HOH A 864 25.686 34.602 15.081 1.00 0.00 O -HETATM 2591 H1 HOH A 864 26.511 35.088 15.070 1.00 0.00 H -HETATM 2592 H2 HOH A 864 25.013 35.271 15.188 1.00 0.00 H -HETATM 2593 O HOH A 865 34.401 43.608 27.522 1.00 0.00 O -HETATM 2594 H1 HOH A 865 35.028 43.623 28.246 1.00 0.00 H -HETATM 2595 H2 HOH A 865 33.646 44.096 27.846 1.00 0.00 H -HETATM 2596 O HOH A 866 33.795 35.334 36.106 1.00 0.00 O -HETATM 2597 H1 HOH A 866 34.387 35.456 35.364 1.00 0.00 H -HETATM 2598 H2 HOH A 866 33.717 34.386 36.200 1.00 0.00 H -HETATM 2599 O HOH A 867 48.179 48.434 30.545 1.00 0.00 O -HETATM 2600 H1 HOH A 867 47.666 49.133 30.137 1.00 0.00 H -HETATM 2601 H2 HOH A 867 48.960 48.359 30.000 1.00 0.00 H -HETATM 2602 O HOH A 868 39.733 47.065 13.868 1.00 0.00 O -HETATM 2603 H1 HOH A 868 40.562 46.589 13.812 1.00 0.00 H -HETATM 2604 H2 HOH A 868 39.712 47.409 14.759 1.00 0.00 H -HETATM 2605 O HOH A 869 24.338 8.917 35.485 1.00 0.00 O -HETATM 2606 H1 HOH A 869 25.110 9.096 36.022 1.00 0.00 H -HETATM 2607 H2 HOH A 869 23.618 9.341 35.949 1.00 0.00 H -HETATM 2608 O HOH A 870 47.145 26.330 45.585 1.00 0.00 O -HETATM 2609 H1 HOH A 870 47.061 25.666 46.269 1.00 0.00 H -HETATM 2610 H2 HOH A 870 47.795 26.943 45.922 1.00 0.00 H -HETATM 2611 O HOH A 871 25.489 42.023 25.920 1.00 0.00 O -HETATM 2612 H1 HOH A 871 25.887 41.410 25.302 1.00 0.00 H -HETATM 2613 H2 HOH A 871 25.077 42.687 25.370 1.00 0.00 H -HETATM 2614 O HOH A 872 6.296 14.202 35.748 1.00 0.00 O -HETATM 2615 H1 HOH A 872 5.808 13.579 35.209 1.00 0.00 H -HETATM 2616 H2 HOH A 872 7.060 14.431 35.222 1.00 0.00 H -HETATM 2617 O HOH A 873 21.258 14.752 4.505 1.00 0.00 O -HETATM 2618 H1 HOH A 873 22.202 14.817 4.651 1.00 0.00 H -HETATM 2619 H2 HOH A 873 21.161 14.054 3.860 1.00 0.00 H -HETATM 2620 O HOH A 874 20.905 17.581 14.608 1.00 0.00 O -HETATM 2621 H1 HOH A 874 21.430 18.381 14.560 1.00 0.00 H -HETATM 2622 H2 HOH A 874 21.539 16.886 14.772 1.00 0.00 H -HETATM 2623 O HOH A 875 43.742 2.397 7.378 1.00 0.00 O -HETATM 2624 H1 HOH A 875 43.610 1.550 6.951 1.00 0.00 H -HETATM 2625 H2 HOH A 875 43.106 2.978 6.964 1.00 0.00 H -HETATM 2626 O HOH A 876 34.999 30.040 22.085 1.00 0.00 O -HETATM 2627 H1 HOH A 876 35.539 29.300 22.362 1.00 0.00 H -HETATM 2628 H2 HOH A 876 35.447 30.809 22.433 1.00 0.00 H -HETATM 2629 O HOH A 877 42.421 27.233 44.436 1.00 0.00 O -HETATM 2630 H1 HOH A 877 42.382 27.891 43.741 1.00 0.00 H -HETATM 2631 H2 HOH A 877 42.174 26.415 44.009 1.00 0.00 H -HETATM 2632 O HOH A 878 7.368 6.179 21.370 1.00 0.00 O -HETATM 2633 H1 HOH A 878 7.095 7.089 21.484 1.00 0.00 H -HETATM 2634 H2 HOH A 878 6.552 5.684 21.331 1.00 0.00 H -HETATM 2635 O HOH A 879 49.173 35.358 29.350 1.00 0.00 O -HETATM 2636 H1 HOH A 879 48.804 34.499 29.142 1.00 0.00 H -HETATM 2637 H2 HOH A 879 48.618 35.696 30.050 1.00 0.00 H -HETATM 2638 O HOH A 880 15.959 33.070 27.095 1.00 0.00 O -HETATM 2639 H1 HOH A 880 16.196 32.150 27.212 1.00 0.00 H -HETATM 2640 H2 HOH A 880 15.032 33.112 27.326 1.00 0.00 H -HETATM 2641 O HOH A 881 28.336 45.944 36.290 1.00 0.00 O -HETATM 2642 H1 HOH A 881 27.687 45.485 36.823 1.00 0.00 H -HETATM 2643 H2 HOH A 881 29.140 45.909 36.806 1.00 0.00 H -HETATM 2644 O HOH A 882 45.536 40.543 40.496 1.00 0.00 O -HETATM 2645 H1 HOH A 882 44.763 41.091 40.355 1.00 0.00 H -HETATM 2646 H2 HOH A 882 45.522 39.916 39.775 1.00 0.00 H -HETATM 2647 O HOH A 883 3.623 8.119 37.292 1.00 0.00 O -HETATM 2648 H1 HOH A 883 3.622 7.945 36.350 1.00 0.00 H -HETATM 2649 H2 HOH A 883 3.294 9.012 37.373 1.00 0.00 H -HETATM 2650 O HOH A 884 44.864 33.349 39.300 1.00 0.00 O -HETATM 2651 H1 HOH A 884 45.270 32.727 38.695 1.00 0.00 H -HETATM 2652 H2 HOH A 884 45.336 34.168 39.157 1.00 0.00 H -HETATM 2653 O HOH A 885 42.829 43.341 44.847 1.00 0.00 O -HETATM 2654 H1 HOH A 885 42.959 43.442 45.790 1.00 0.00 H -HETATM 2655 H2 HOH A 885 42.264 42.576 44.761 1.00 0.00 H -HETATM 2656 O HOH A 886 30.521 41.470 18.726 1.00 0.00 O -HETATM 2657 H1 HOH A 886 30.074 40.671 19.006 1.00 0.00 H -HETATM 2658 H2 HOH A 886 30.610 41.989 19.523 1.00 0.00 H -HETATM 2659 O HOH A 887 38.519 16.462 19.905 1.00 0.00 O -HETATM 2660 H1 HOH A 887 39.308 16.241 19.410 1.00 0.00 H -HETATM 2661 H2 HOH A 887 37.800 16.108 19.385 1.00 0.00 H -HETATM 2662 O HOH A 888 24.894 33.533 24.652 1.00 0.00 O -HETATM 2663 H1 HOH A 888 24.113 33.629 24.107 1.00 0.00 H -HETATM 2664 H2 HOH A 888 25.461 34.256 24.391 1.00 0.00 H -HETATM 2665 O HOH A 889 27.218 30.385 19.119 1.00 0.00 O -HETATM 2666 H1 HOH A 889 26.677 29.609 19.271 1.00 0.00 H -HETATM 2667 H2 HOH A 889 26.806 30.826 18.378 1.00 0.00 H -HETATM 2668 O HOH A 890 42.941 18.302 48.968 1.00 0.00 O -HETATM 2669 H1 HOH A 890 42.357 17.825 48.377 1.00 0.00 H -HETATM 2670 H2 HOH A 890 42.937 19.199 48.639 1.00 0.00 H -HETATM 2671 O HOH A 891 8.142 18.799 33.102 1.00 0.00 O -HETATM 2672 H1 HOH A 891 8.173 18.212 32.345 1.00 0.00 H -HETATM 2673 H2 HOH A 891 9.058 18.936 33.338 1.00 0.00 H -HETATM 2674 O HOH A 892 18.334 37.835 1.819 1.00 0.00 O -HETATM 2675 H1 HOH A 892 17.721 38.480 1.465 1.00 0.00 H -HETATM 2676 H2 HOH A 892 18.087 37.012 1.401 1.00 0.00 H -HETATM 2677 O HOH A 893 40.431 31.745 13.652 1.00 0.00 O -HETATM 2678 H1 HOH A 893 40.731 32.475 14.195 1.00 0.00 H -HETATM 2679 H2 HOH A 893 39.527 31.597 13.924 1.00 0.00 H -HETATM 2680 O HOH A 894 22.062 39.697 19.618 1.00 0.00 O -HETATM 2681 H1 HOH A 894 21.110 39.661 19.524 1.00 0.00 H -HETATM 2682 H2 HOH A 894 22.349 40.309 18.942 1.00 0.00 H -HETATM 2683 O HOH A 895 47.438 1.970 9.491 1.00 0.00 O -HETATM 2684 H1 HOH A 895 47.434 2.858 9.133 1.00 0.00 H -HETATM 2685 H2 HOH A 895 46.516 1.723 9.533 1.00 0.00 H -HETATM 2686 O HOH A 896 36.207 29.676 40.318 1.00 0.00 O -HETATM 2687 H1 HOH A 896 36.550 30.433 39.842 1.00 0.00 H -HETATM 2688 H2 HOH A 896 35.258 29.766 40.263 1.00 0.00 H -HETATM 2689 O HOH A 897 5.569 17.249 43.367 1.00 0.00 O -HETATM 2690 H1 HOH A 897 4.913 17.762 42.895 1.00 0.00 H -HETATM 2691 H2 HOH A 897 6.019 17.884 43.921 1.00 0.00 H -HETATM 2692 O HOH A 898 39.996 29.403 14.394 1.00 0.00 O -HETATM 2693 H1 HOH A 898 40.566 28.764 13.966 1.00 0.00 H -HETATM 2694 H2 HOH A 898 39.446 28.885 14.978 1.00 0.00 H -HETATM 2695 O HOH A 899 47.901 18.798 30.935 1.00 0.00 O -HETATM 2696 H1 HOH A 899 48.096 19.082 30.042 1.00 0.00 H -HETATM 2697 H2 HOH A 899 48.115 17.867 30.944 1.00 0.00 H -HETATM 2698 O HOH A 900 22.874 24.632 48.579 1.00 0.00 O -HETATM 2699 H1 HOH A 900 22.813 23.911 47.951 1.00 0.00 H -HETATM 2700 H2 HOH A 900 22.229 25.269 48.279 1.00 0.00 H -HETATM 2701 O HOH A 901 16.429 11.660 18.540 1.00 0.00 O -HETATM 2702 H1 HOH A 901 15.894 12.149 17.915 1.00 0.00 H -HETATM 2703 H2 HOH A 901 17.292 11.613 18.135 1.00 0.00 H -HETATM 2704 O HOH A 902 31.629 20.321 17.198 1.00 0.00 O -HETATM 2705 H1 HOH A 902 31.596 19.981 18.092 1.00 0.00 H -HETATM 2706 H2 HOH A 902 32.538 20.199 16.927 1.00 0.00 H -HETATM 2707 O HOH A 903 8.321 7.357 31.985 1.00 0.00 O -HETATM 2708 H1 HOH A 903 8.486 6.570 32.505 1.00 0.00 H -HETATM 2709 H2 HOH A 903 7.533 7.739 32.367 1.00 0.00 H -HETATM 2710 O HOH A 904 41.778 14.892 35.181 1.00 0.00 O -HETATM 2711 H1 HOH A 904 41.139 15.590 35.036 1.00 0.00 H -HETATM 2712 H2 HOH A 904 41.938 14.903 36.123 1.00 0.00 H -HETATM 2713 O HOH A 905 30.349 43.027 7.951 1.00 0.00 O -HETATM 2714 H1 HOH A 905 29.620 42.954 7.334 1.00 0.00 H -HETATM 2715 H2 HOH A 905 30.892 43.731 7.602 1.00 0.00 H -HETATM 2716 O HOH A 906 0.831 30.870 11.346 1.00 0.00 O -HETATM 2717 H1 HOH A 906 1.370 31.458 10.817 1.00 0.00 H -HETATM 2718 H2 HOH A 906 1.432 30.186 11.636 1.00 0.00 H -HETATM 2719 O HOH A 907 38.569 46.521 3.447 1.00 0.00 O -HETATM 2720 H1 HOH A 907 39.342 46.883 3.882 1.00 0.00 H -HETATM 2721 H2 HOH A 907 38.794 45.609 3.274 1.00 0.00 H -HETATM 2722 O HOH A 908 16.141 11.172 25.952 1.00 0.00 O -HETATM 2723 H1 HOH A 908 16.418 11.275 26.862 1.00 0.00 H -HETATM 2724 H2 HOH A 908 15.188 11.233 25.981 1.00 0.00 H -HETATM 2725 O HOH A 909 21.787 2.717 32.686 1.00 0.00 O -HETATM 2726 H1 HOH A 909 21.433 3.309 33.350 1.00 0.00 H -HETATM 2727 H2 HOH A 909 21.288 1.910 32.792 1.00 0.00 H -HETATM 2728 O HOH A 910 47.133 12.210 1.151 1.00 0.00 O -HETATM 2729 H1 HOH A 910 47.672 12.593 1.843 1.00 0.00 H -HETATM 2730 H2 HOH A 910 47.187 12.834 0.429 1.00 0.00 H -HETATM 2731 O HOH A 911 14.830 21.149 19.626 1.00 0.00 O -HETATM 2732 H1 HOH A 911 15.165 21.521 20.442 1.00 0.00 H -HETATM 2733 H2 HOH A 911 13.917 21.429 19.590 1.00 0.00 H -HETATM 2734 O HOH A 912 41.488 41.004 21.819 1.00 0.00 O -HETATM 2735 H1 HOH A 912 41.782 41.899 21.652 1.00 0.00 H -HETATM 2736 H2 HOH A 912 41.636 40.871 22.753 1.00 0.00 H -HETATM 2737 O HOH A 913 11.072 12.423 2.201 1.00 0.00 O -HETATM 2738 H1 HOH A 913 11.591 12.223 2.981 1.00 0.00 H -HETATM 2739 H2 HOH A 913 10.881 11.571 1.813 1.00 0.00 H -HETATM 2740 O HOH A 914 17.301 33.297 42.042 1.00 0.00 O -HETATM 2741 H1 HOH A 914 16.715 32.735 42.548 1.00 0.00 H -HETATM 2742 H2 HOH A 914 18.168 33.138 42.412 1.00 0.00 H -HETATM 2743 O HOH A 915 14.514 44.094 6.822 1.00 0.00 O -HETATM 2744 H1 HOH A 915 15.234 44.291 6.222 1.00 0.00 H -HETATM 2745 H2 HOH A 915 14.135 43.284 6.488 1.00 0.00 H -HETATM 2746 O HOH A 916 22.414 36.701 45.538 1.00 0.00 O -HETATM 2747 H1 HOH A 916 21.758 36.497 46.205 1.00 0.00 H -HETATM 2748 H2 HOH A 916 22.279 36.044 44.857 1.00 0.00 H -HETATM 2749 O HOH A 917 47.005 19.487 8.484 1.00 0.00 O -HETATM 2750 H1 HOH A 917 46.668 19.342 9.369 1.00 0.00 H -HETATM 2751 H2 HOH A 917 47.108 18.610 8.118 1.00 0.00 H -HETATM 2752 O HOH A 918 8.408 22.176 30.091 1.00 0.00 O -HETATM 2753 H1 HOH A 918 8.673 21.465 30.675 1.00 0.00 H -HETATM 2754 H2 HOH A 918 8.803 21.957 29.249 1.00 0.00 H -HETATM 2755 O HOH A 919 14.164 42.800 24.798 1.00 0.00 O -HETATM 2756 H1 HOH A 919 13.719 42.654 25.633 1.00 0.00 H -HETATM 2757 H2 HOH A 919 14.611 41.975 24.616 1.00 0.00 H -HETATM 2758 O HOH A 920 3.619 32.692 23.510 1.00 0.00 O -HETATM 2759 H1 HOH A 920 3.469 33.415 22.901 1.00 0.00 H -HETATM 2760 H2 HOH A 920 4.440 32.299 23.221 1.00 0.00 H -HETATM 2761 O HOH A 921 48.074 5.496 16.082 1.00 0.00 O -HETATM 2762 H1 HOH A 921 47.934 6.122 16.792 1.00 0.00 H -HETATM 2763 H2 HOH A 921 48.773 4.926 16.396 1.00 0.00 H -HETATM 2764 O HOH A 922 6.490 7.879 38.519 1.00 0.00 O -HETATM 2765 H1 HOH A 922 7.020 7.696 39.296 1.00 0.00 H -HETATM 2766 H2 HOH A 922 5.750 8.387 38.847 1.00 0.00 H -HETATM 2767 O HOH A 923 8.353 37.301 32.595 1.00 0.00 O -HETATM 2768 H1 HOH A 923 8.160 36.594 33.212 1.00 0.00 H -HETATM 2769 H2 HOH A 923 9.185 37.662 32.894 1.00 0.00 H -HETATM 2770 O HOH A 924 19.118 19.033 32.489 1.00 0.00 O -HETATM 2771 H1 HOH A 924 20.021 19.228 32.739 1.00 0.00 H -HETATM 2772 H2 HOH A 924 19.068 18.078 32.492 1.00 0.00 H -HETATM 2773 O HOH A 925 37.755 27.769 37.018 1.00 0.00 O -HETATM 2774 H1 HOH A 925 37.305 26.981 37.324 1.00 0.00 H -HETATM 2775 H2 HOH A 925 38.280 27.474 36.276 1.00 0.00 H -HETATM 2776 O HOH A 926 14.237 49.097 17.020 1.00 0.00 O -HETATM 2777 H1 HOH A 926 15.149 49.182 17.297 1.00 0.00 H -HETATM 2778 H2 HOH A 926 13.968 48.236 17.336 1.00 0.00 H -HETATM 2779 O HOH A 927 13.688 28.157 3.718 1.00 0.00 O -HETATM 2780 H1 HOH A 927 13.220 27.587 3.108 1.00 0.00 H -HETATM 2781 H2 HOH A 927 13.534 29.041 3.389 1.00 0.00 H -HETATM 2782 O HOH A 928 47.064 15.965 44.172 1.00 0.00 O -HETATM 2783 H1 HOH A 928 46.807 16.198 43.279 1.00 0.00 H -HETATM 2784 H2 HOH A 928 47.623 16.684 44.458 1.00 0.00 H -HETATM 2785 O HOH A 929 4.002 37.220 12.218 1.00 0.00 O -HETATM 2786 H1 HOH A 929 3.352 37.131 11.521 1.00 0.00 H -HETATM 2787 H2 HOH A 929 4.546 37.958 11.948 1.00 0.00 H -HETATM 2788 O HOH A 930 24.378 5.575 44.590 1.00 0.00 O -HETATM 2789 H1 HOH A 930 25.272 5.296 44.392 1.00 0.00 H -HETATM 2790 H2 HOH A 930 24.106 6.078 43.825 1.00 0.00 H -HETATM 2791 O HOH A 931 28.237 6.620 41.782 1.00 0.00 O -HETATM 2792 H1 HOH A 931 27.517 7.119 42.167 1.00 0.00 H -HETATM 2793 H2 HOH A 931 28.062 5.714 42.029 1.00 0.00 H -HETATM 2794 O HOH A 932 38.593 1.459 46.827 1.00 0.00 O -HETATM 2795 H1 HOH A 932 38.430 0.743 47.441 1.00 0.00 H -HETATM 2796 H2 HOH A 932 37.753 1.603 46.394 1.00 0.00 H -HETATM 2797 O HOH A 933 20.266 30.580 14.205 1.00 0.00 O -HETATM 2798 H1 HOH A 933 19.740 30.658 15.001 1.00 0.00 H -HETATM 2799 H2 HOH A 933 19.806 31.112 13.558 1.00 0.00 H -HETATM 2800 O HOH A 934 2.782 3.820 41.183 1.00 0.00 O -HETATM 2801 H1 HOH A 934 3.356 3.974 40.433 1.00 0.00 H -HETATM 2802 H2 HOH A 934 3.190 3.098 41.656 1.00 0.00 H -HETATM 2803 O HOH A 935 32.224 20.114 47.593 1.00 0.00 O -HETATM 2804 H1 HOH A 935 31.718 19.995 46.789 1.00 0.00 H -HETATM 2805 H2 HOH A 935 33.053 19.671 47.425 1.00 0.00 H -HETATM 2806 O HOH A 936 49.901 37.036 9.913 1.00 0.00 O -HETATM 2807 H1 HOH A 936 49.344 37.145 10.684 1.00 0.00 H -HETATM 2808 H2 HOH A 936 49.851 37.875 9.458 1.00 0.00 H -HETATM 2809 O HOH A 937 34.423 25.986 31.574 1.00 0.00 O -HETATM 2810 H1 HOH A 937 34.202 25.792 30.663 1.00 0.00 H -HETATM 2811 H2 HOH A 937 33.864 26.726 31.806 1.00 0.00 H -HETATM 2812 O HOH A 938 38.630 32.134 18.220 1.00 0.00 O -HETATM 2813 H1 HOH A 938 38.388 33.059 18.175 1.00 0.00 H -HETATM 2814 H2 HOH A 938 38.794 31.883 17.313 1.00 0.00 H -HETATM 2815 O HOH A 939 29.751 30.936 21.097 1.00 0.00 O -HETATM 2816 H1 HOH A 939 30.652 31.088 21.383 1.00 0.00 H -HETATM 2817 H2 HOH A 939 29.589 31.612 20.441 1.00 0.00 H -HETATM 2818 O HOH A 940 24.546 33.447 39.324 1.00 0.00 O -HETATM 2819 H1 HOH A 940 24.735 32.746 39.948 1.00 0.00 H -HETATM 2820 H2 HOH A 940 24.039 34.085 39.824 1.00 0.00 H -HETATM 2821 O HOH A 941 48.952 42.552 33.101 1.00 0.00 O -HETATM 2822 H1 HOH A 941 49.886 42.369 33.000 1.00 0.00 H -HETATM 2823 H2 HOH A 941 48.578 42.387 32.237 1.00 0.00 H -HETATM 2824 O HOH A 942 10.339 18.432 35.284 1.00 0.00 O -HETATM 2825 H1 HOH A 942 11.006 18.335 34.605 1.00 0.00 H -HETATM 2826 H2 HOH A 942 10.184 19.374 35.339 1.00 0.00 H -HETATM 2827 O HOH A 943 47.874 19.648 12.697 1.00 0.00 O -HETATM 2828 H1 HOH A 943 47.551 19.951 13.546 1.00 0.00 H -HETATM 2829 H2 HOH A 943 47.991 18.706 12.804 1.00 0.00 H -HETATM 2830 O HOH A 944 19.941 19.564 26.385 1.00 0.00 O -HETATM 2831 H1 HOH A 944 20.418 19.009 25.768 1.00 0.00 H -HETATM 2832 H2 HOH A 944 19.256 19.975 25.860 1.00 0.00 H -HETATM 2833 O HOH A 945 33.338 45.226 4.923 1.00 0.00 O -HETATM 2834 H1 HOH A 945 33.329 46.168 5.094 1.00 0.00 H -HETATM 2835 H2 HOH A 945 32.737 44.857 5.568 1.00 0.00 H -HETATM 2836 O HOH A 946 23.576 7.907 46.302 1.00 0.00 O -HETATM 2837 H1 HOH A 946 24.317 8.184 45.764 1.00 0.00 H -HETATM 2838 H2 HOH A 946 23.410 7.004 46.038 1.00 0.00 H -HETATM 2839 O HOH A 947 32.554 4.789 32.246 1.00 0.00 O -HETATM 2840 H1 HOH A 947 33.255 4.988 32.867 1.00 0.00 H -HETATM 2841 H2 HOH A 947 31.786 5.236 32.598 1.00 0.00 H -HETATM 2842 O HOH A 948 22.708 45.710 38.721 1.00 0.00 O -HETATM 2843 H1 HOH A 948 22.796 45.481 39.647 1.00 0.00 H -HETATM 2844 H2 HOH A 948 23.212 45.043 38.259 1.00 0.00 H -HETATM 2845 O HOH A 949 2.421 45.341 29.881 1.00 0.00 O -HETATM 2846 H1 HOH A 949 3.103 45.698 29.311 1.00 0.00 H -HETATM 2847 H2 HOH A 949 2.890 44.784 30.499 1.00 0.00 H -HETATM 2848 O HOH A 950 27.453 29.166 2.891 1.00 0.00 O -HETATM 2849 H1 HOH A 950 26.666 29.106 3.433 1.00 0.00 H -HETATM 2850 H2 HOH A 950 27.126 29.202 1.994 1.00 0.00 H -HETATM 2851 O HOH A 951 12.428 12.280 16.076 1.00 0.00 O -HETATM 2852 H1 HOH A 951 11.590 12.467 16.500 1.00 0.00 H -HETATM 2853 H2 HOH A 951 12.200 11.748 15.315 1.00 0.00 H -HETATM 2854 O HOH A 952 35.458 4.511 6.096 1.00 0.00 O -HETATM 2855 H1 HOH A 952 34.752 4.010 5.687 1.00 0.00 H -HETATM 2856 H2 HOH A 952 35.564 5.279 5.536 1.00 0.00 H -HETATM 2857 O HOH A 953 15.658 40.127 32.249 1.00 0.00 O -HETATM 2858 H1 HOH A 953 15.388 40.894 32.754 1.00 0.00 H -HETATM 2859 H2 HOH A 953 15.237 39.389 32.688 1.00 0.00 H -HETATM 2860 O HOH A 954 33.530 31.896 32.663 1.00 0.00 O -HETATM 2861 H1 HOH A 954 33.313 32.714 33.110 1.00 0.00 H -HETATM 2862 H2 HOH A 954 32.843 31.287 32.925 1.00 0.00 H -HETATM 2863 O HOH A 955 41.564 20.308 11.757 1.00 0.00 O -HETATM 2864 H1 HOH A 955 42.353 19.834 12.019 1.00 0.00 H -HETATM 2865 H2 HOH A 955 41.840 21.221 11.698 1.00 0.00 H -HETATM 2866 O HOH A 956 4.513 22.401 5.175 1.00 0.00 O -HETATM 2867 H1 HOH A 956 3.964 23.012 5.668 1.00 0.00 H -HETATM 2868 H2 HOH A 956 4.278 21.539 5.514 1.00 0.00 H -HETATM 2869 O HOH A 957 2.735 18.107 35.644 1.00 0.00 O -HETATM 2870 H1 HOH A 957 3.104 18.729 35.017 1.00 0.00 H -HETATM 2871 H2 HOH A 957 2.794 18.551 36.488 1.00 0.00 H -HETATM 2872 O HOH A 958 4.221 39.021 34.058 1.00 0.00 O -HETATM 2873 H1 HOH A 958 3.553 38.384 33.804 1.00 0.00 H -HETATM 2874 H2 HOH A 958 4.246 39.647 33.337 1.00 0.00 H -HETATM 2875 O HOH A 959 33.623 35.709 38.936 1.00 0.00 O -HETATM 2876 H1 HOH A 959 34.138 36.498 38.770 1.00 0.00 H -HETATM 2877 H2 HOH A 959 34.206 35.140 39.436 1.00 0.00 H -HETATM 2878 O HOH A 960 3.034 32.992 12.580 1.00 0.00 O -HETATM 2879 H1 HOH A 960 2.667 32.915 13.461 1.00 0.00 H -HETATM 2880 H2 HOH A 960 3.570 33.783 12.611 1.00 0.00 H -HETATM 2881 O HOH A 961 27.020 18.950 6.055 1.00 0.00 O -HETATM 2882 H1 HOH A 961 26.734 18.130 5.650 1.00 0.00 H -HETATM 2883 H2 HOH A 961 26.266 19.531 5.982 1.00 0.00 H -HETATM 2884 O HOH A 962 28.353 28.694 23.376 1.00 0.00 O -HETATM 2885 H1 HOH A 962 28.313 29.643 23.259 1.00 0.00 H -HETATM 2886 H2 HOH A 962 28.720 28.573 24.250 1.00 0.00 H -HETATM 2887 O HOH A 963 4.725 25.102 33.838 1.00 0.00 O -HETATM 2888 H1 HOH A 963 5.673 25.075 33.969 1.00 0.00 H -HETATM 2889 H2 HOH A 963 4.613 25.145 32.890 1.00 0.00 H -HETATM 2890 O HOH A 964 34.624 6.918 17.733 1.00 0.00 O -HETATM 2891 H1 HOH A 964 34.652 7.604 17.065 1.00 0.00 H -HETATM 2892 H2 HOH A 964 34.621 6.100 17.239 1.00 0.00 H -HETATM 2893 O HOH A 965 4.909 26.371 47.594 1.00 0.00 O -HETATM 2894 H1 HOH A 965 4.909 26.966 46.845 1.00 0.00 H -HETATM 2895 H2 HOH A 965 5.446 25.631 47.315 1.00 0.00 H -HETATM 2896 O HOH A 966 19.430 14.718 30.595 1.00 0.00 O -HETATM 2897 H1 HOH A 966 20.152 15.302 30.829 1.00 0.00 H -HETATM 2898 H2 HOH A 966 19.317 14.838 29.654 1.00 0.00 H -HETATM 2899 O HOH A 967 48.507 11.303 11.749 1.00 0.00 O -HETATM 2900 H1 HOH A 967 48.532 10.486 12.246 1.00 0.00 H -HETATM 2901 H2 HOH A 967 48.973 11.933 12.296 1.00 0.00 H -HETATM 2902 O HOH A 968 37.128 26.619 24.350 1.00 0.00 O -HETATM 2903 H1 HOH A 968 36.389 26.972 24.845 1.00 0.00 H -HETATM 2904 H2 HOH A 968 36.798 25.809 23.967 1.00 0.00 H -HETATM 2905 O HOH A 969 25.110 41.448 1.636 1.00 0.00 O -HETATM 2906 H1 HOH A 969 25.985 41.399 1.251 1.00 0.00 H -HETATM 2907 H2 HOH A 969 24.892 40.545 1.856 1.00 0.00 H -HETATM 2908 O HOH A 970 14.864 11.261 10.906 1.00 0.00 O -HETATM 2909 H1 HOH A 970 15.589 10.894 11.414 1.00 0.00 H -HETATM 2910 H2 HOH A 970 14.563 12.008 11.421 1.00 0.00 H -HETATM 2911 O HOH A 971 20.548 45.504 21.799 1.00 0.00 O -HETATM 2912 H1 HOH A 971 19.918 46.174 22.064 1.00 0.00 H -HETATM 2913 H2 HOH A 971 20.088 44.676 21.928 1.00 0.00 H -HETATM 2914 O HOH A 972 21.474 42.285 14.870 1.00 0.00 O -HETATM 2915 H1 HOH A 972 20.846 41.567 14.955 1.00 0.00 H -HETATM 2916 H2 HOH A 972 22.165 41.937 14.310 1.00 0.00 H -HETATM 2917 O HOH A 973 45.490 17.297 37.032 1.00 0.00 O -HETATM 2918 H1 HOH A 973 46.038 17.323 37.817 1.00 0.00 H -HETATM 2919 H2 HOH A 973 46.099 17.431 36.308 1.00 0.00 H -HETATM 2920 O HOH A 974 39.857 26.886 10.325 1.00 0.00 O -HETATM 2921 H1 HOH A 974 38.909 26.972 10.219 1.00 0.00 H -HETATM 2922 H2 HOH A 974 40.160 27.771 10.517 1.00 0.00 H -HETATM 2923 O HOH A 975 2.138 6.529 26.973 1.00 0.00 O -HETATM 2924 H1 HOH A 975 2.578 6.006 26.303 1.00 0.00 H -HETATM 2925 H2 HOH A 975 1.599 5.903 27.454 1.00 0.00 H -HETATM 2926 O HOH A 976 24.253 25.477 4.365 1.00 0.00 O -HETATM 2927 H1 HOH A 976 24.223 25.651 5.306 1.00 0.00 H -HETATM 2928 H2 HOH A 976 24.623 24.599 4.293 1.00 0.00 H -HETATM 2929 O HOH A 977 1.716 30.464 32.827 1.00 0.00 O -HETATM 2930 H1 HOH A 977 1.049 30.656 32.168 1.00 0.00 H -HETATM 2931 H2 HOH A 977 2.446 31.040 32.607 1.00 0.00 H -HETATM 2932 O HOH A 978 39.663 11.150 48.614 1.00 0.00 O -HETATM 2933 H1 HOH A 978 40.347 10.485 48.531 1.00 0.00 H -HETATM 2934 H2 HOH A 978 40.128 11.983 48.557 1.00 0.00 H -HETATM 2935 O HOH A 979 7.364 47.941 21.230 1.00 0.00 O -HETATM 2936 H1 HOH A 979 8.248 48.293 21.343 1.00 0.00 H -HETATM 2937 H2 HOH A 979 7.442 47.016 21.458 1.00 0.00 H -HETATM 2938 O HOH A 980 37.087 20.443 0.598 1.00 0.00 O -HETATM 2939 H1 HOH A 980 37.594 20.704 1.367 1.00 0.00 H -HETATM 2940 H2 HOH A 980 37.093 19.487 0.618 1.00 0.00 H -HETATM 2941 O HOH A 981 6.981 23.459 22.217 1.00 0.00 O -HETATM 2942 H1 HOH A 981 7.098 23.401 21.269 1.00 0.00 H -HETATM 2943 H2 HOH A 981 6.545 24.298 22.357 1.00 0.00 H -HETATM 2944 O HOH A 982 15.341 34.271 19.524 1.00 0.00 O -HETATM 2945 H1 HOH A 982 15.316 33.750 20.327 1.00 0.00 H -HETATM 2946 H2 HOH A 982 14.671 34.941 19.651 1.00 0.00 H -HETATM 2947 O HOH A 983 10.809 12.146 46.382 1.00 0.00 O -HETATM 2948 H1 HOH A 983 11.170 11.278 46.201 1.00 0.00 H -HETATM 2949 H2 HOH A 983 9.864 12.010 46.427 1.00 0.00 H -HETATM 2950 O HOH A 984 8.771 6.779 8.960 1.00 0.00 O -HETATM 2951 H1 HOH A 984 9.293 5.980 8.875 1.00 0.00 H -HETATM 2952 H2 HOH A 984 9.317 7.370 9.475 1.00 0.00 H -HETATM 2953 O HOH A 985 2.988 35.875 39.245 1.00 0.00 O -HETATM 2954 H1 HOH A 985 2.533 36.407 39.898 1.00 0.00 H -HETATM 2955 H2 HOH A 985 2.909 36.370 38.432 1.00 0.00 H -HETATM 2956 O HOH A 986 21.351 19.921 29.172 1.00 0.00 O -HETATM 2957 H1 HOH A 986 20.422 19.916 28.940 1.00 0.00 H -HETATM 2958 H2 HOH A 986 21.799 20.182 28.370 1.00 0.00 H -HETATM 2959 O HOH A 987 45.437 20.292 37.419 1.00 0.00 O -HETATM 2960 H1 HOH A 987 45.176 20.649 36.570 1.00 0.00 H -HETATM 2961 H2 HOH A 987 46.112 19.648 37.214 1.00 0.00 H -HETATM 2962 O HOH A 988 17.931 8.094 39.114 1.00 0.00 O -HETATM 2963 H1 HOH A 988 17.126 8.436 39.504 1.00 0.00 H -HETATM 2964 H2 HOH A 988 17.944 7.170 39.357 1.00 0.00 H -HETATM 2965 O HOH A 989 27.889 28.102 17.199 1.00 0.00 O -HETATM 2966 H1 HOH A 989 27.791 27.478 17.917 1.00 0.00 H -HETATM 2967 H2 HOH A 989 28.616 28.664 17.464 1.00 0.00 H -HETATM 2968 O HOH A 990 37.677 44.955 21.483 1.00 0.00 O -HETATM 2969 H1 HOH A 990 37.975 44.072 21.698 1.00 0.00 H -HETATM 2970 H2 HOH A 990 37.075 44.835 20.751 1.00 0.00 H -HETATM 2971 O HOH A 991 6.914 22.263 10.184 1.00 0.00 O -HETATM 2972 H1 HOH A 991 6.341 22.890 9.742 1.00 0.00 H -HETATM 2973 H2 HOH A 991 7.064 22.642 11.049 1.00 0.00 H -HETATM 2974 O HOH A 992 27.064 17.468 0.635 1.00 0.00 O -HETATM 2975 H1 HOH A 992 26.555 16.663 0.544 1.00 0.00 H -HETATM 2976 H2 HOH A 992 26.416 18.169 0.599 1.00 0.00 H -HETATM 2977 O HOH A 993 4.677 25.666 28.109 1.00 0.00 O -HETATM 2978 H1 HOH A 993 5.003 25.998 27.273 1.00 0.00 H -HETATM 2979 H2 HOH A 993 4.942 24.749 28.126 1.00 0.00 H -HETATM 2980 O HOH A 994 7.990 28.113 30.593 1.00 0.00 O -HETATM 2981 H1 HOH A 994 8.873 27.747 30.653 1.00 0.00 H -HETATM 2982 H2 HOH A 994 7.873 28.595 31.410 1.00 0.00 H -HETATM 2983 O HOH A 995 26.720 11.533 18.898 1.00 0.00 O -HETATM 2984 H1 HOH A 995 26.049 11.602 18.219 1.00 0.00 H -HETATM 2985 H2 HOH A 995 27.522 11.837 18.477 1.00 0.00 H -HETATM 2986 O HOH A 996 15.543 41.468 13.907 1.00 0.00 O -HETATM 2987 H1 HOH A 996 16.001 41.156 13.126 1.00 0.00 H -HETATM 2988 H2 HOH A 996 14.616 41.381 13.694 1.00 0.00 H -HETATM 2989 O HOH A 997 45.367 22.636 41.311 1.00 0.00 O -HETATM 2990 H1 HOH A 997 46.300 22.468 41.176 1.00 0.00 H -HETATM 2991 H2 HOH A 997 44.947 22.322 40.512 1.00 0.00 H -HETATM 2992 O HOH A 998 44.788 35.783 31.272 1.00 0.00 O -HETATM 2993 H1 HOH A 998 44.084 35.846 30.627 1.00 0.00 H -HETATM 2994 H2 HOH A 998 45.523 36.246 30.874 1.00 0.00 H -HETATM 2995 O HOH A 999 49.012 34.429 3.015 1.00 0.00 O -HETATM 2996 H1 HOH A 999 48.678 33.756 2.422 1.00 0.00 H -HETATM 2997 H2 HOH A 999 49.811 34.053 3.381 1.00 0.00 H -HETATM 2998 O HOH A1000 14.621 47.950 33.963 1.00 0.00 O -HETATM 2999 H1 HOH A1000 15.556 47.981 33.760 1.00 0.00 H -HETATM 3000 H2 HOH A1000 14.188 48.178 33.142 1.00 0.00 H -HETATM 3001 O HOH A1001 38.530 31.297 34.589 1.00 0.00 O -HETATM 3002 H1 HOH A1001 39.245 31.393 33.960 1.00 0.00 H -HETATM 3003 H2 HOH A1001 37.975 30.612 34.221 1.00 0.00 H -HETATM 3004 O HOH A1002 11.427 6.378 17.630 1.00 0.00 O -HETATM 3005 H1 HOH A1002 11.934 5.591 17.832 1.00 0.00 H -HETATM 3006 H2 HOH A1002 11.528 6.934 18.400 1.00 0.00 H -HETATM 3007 O HOH A1003 25.470 0.853 26.518 1.00 0.00 O -HETATM 3008 H1 HOH A1003 25.395 1.360 27.326 1.00 0.00 H -HETATM 3009 H2 HOH A1003 24.949 1.337 25.880 1.00 0.00 H -HETATM 3010 O HOH A1004 44.358 33.493 17.591 1.00 0.00 O -HETATM 3011 H1 HOH A1004 44.023 32.687 17.196 1.00 0.00 H -HETATM 3012 H2 HOH A1004 45.106 33.211 18.115 1.00 0.00 H -HETATM 3013 O HOH A1005 39.339 18.161 36.351 1.00 0.00 O -HETATM 3014 H1 HOH A1005 39.070 17.746 37.170 1.00 0.00 H -HETATM 3015 H2 HOH A1005 40.042 18.758 36.602 1.00 0.00 H -HETATM 3016 O HOH A1006 19.784 44.582 16.458 1.00 0.00 O -HETATM 3017 H1 HOH A1006 20.494 45.012 15.981 1.00 0.00 H -HETATM 3018 H2 HOH A1006 19.678 43.737 16.024 1.00 0.00 H -HETATM 3019 O HOH A1007 10.990 44.441 28.218 1.00 0.00 O -HETATM 3020 H1 HOH A1007 11.195 43.703 28.791 1.00 0.00 H -HETATM 3021 H2 HOH A1007 10.583 45.087 28.792 1.00 0.00 H -HETATM 3022 O HOH A1008 34.288 41.400 2.723 1.00 0.00 O -HETATM 3023 H1 HOH A1008 34.436 40.455 2.695 1.00 0.00 H -HETATM 3024 H2 HOH A1008 34.321 41.676 1.809 1.00 0.00 H -HETATM 3025 O HOH A1009 49.206 49.302 41.341 1.00 0.00 O -HETATM 3026 H1 HOH A1009 48.761 49.953 41.884 1.00 0.00 H -HETATM 3027 H2 HOH A1009 49.876 48.929 41.911 1.00 0.00 H -HETATM 3028 O HOH A1010 40.539 41.039 38.151 1.00 0.00 O -HETATM 3029 H1 HOH A1010 39.832 41.451 37.653 1.00 0.00 H -HETATM 3030 H2 HOH A1010 41.340 41.335 37.722 1.00 0.00 H -HETATM 3031 O HOH A1011 1.010 39.947 28.635 1.00 0.00 O -HETATM 3032 H1 HOH A1011 1.775 40.169 28.103 1.00 0.00 H -HETATM 3033 H2 HOH A1011 1.182 39.061 28.947 1.00 0.00 H -HETATM 3034 O HOH A1012 49.720 43.120 24.185 1.00 0.00 O -HETATM 3035 H1 HOH A1012 49.748 42.916 23.250 1.00 0.00 H -HETATM 3036 H2 HOH A1012 48.819 43.398 24.344 1.00 0.00 H -HETATM 3037 O HOH A1013 37.634 40.802 39.496 1.00 0.00 O -HETATM 3038 H1 HOH A1013 37.408 39.992 39.954 1.00 0.00 H -HETATM 3039 H2 HOH A1013 38.583 40.870 39.582 1.00 0.00 H -HETATM 3040 O HOH A1014 18.131 34.259 15.777 1.00 0.00 O -HETATM 3041 H1 HOH A1014 18.312 34.737 16.587 1.00 0.00 H -HETATM 3042 H2 HOH A1014 17.331 33.769 15.961 1.00 0.00 H -HETATM 3043 O HOH A1015 46.095 5.170 48.188 1.00 0.00 O -HETATM 3044 H1 HOH A1015 47.030 5.310 48.034 1.00 0.00 H -HETATM 3045 H2 HOH A1015 45.661 5.834 47.656 1.00 0.00 H -HETATM 3046 O HOH A1016 47.854 11.464 17.569 1.00 0.00 O -HETATM 3047 H1 HOH A1016 46.954 11.776 17.466 1.00 0.00 H -HETATM 3048 H2 HOH A1016 48.323 11.831 16.822 1.00 0.00 H -HETATM 3049 O HOH A1017 14.573 22.744 34.903 1.00 0.00 O -HETATM 3050 H1 HOH A1017 15.212 22.553 34.216 1.00 0.00 H -HETATM 3051 H2 HOH A1017 13.768 22.322 34.608 1.00 0.00 H -HETATM 3052 O HOH A1018 47.040 15.538 15.727 1.00 0.00 O -HETATM 3053 H1 HOH A1018 47.116 16.072 14.936 1.00 0.00 H -HETATM 3054 H2 HOH A1018 47.012 14.638 15.409 1.00 0.00 H -HETATM 3055 O HOH A1019 49.131 25.861 17.631 1.00 0.00 O -HETATM 3056 H1 HOH A1019 48.599 25.524 16.910 1.00 0.00 H -HETATM 3057 H2 HOH A1019 48.794 25.420 18.408 1.00 0.00 H -HETATM 3058 O HOH A1020 4.033 44.625 35.493 1.00 0.00 O -HETATM 3059 H1 HOH A1020 4.046 44.159 34.657 1.00 0.00 H -HETATM 3060 H2 HOH A1020 3.113 44.640 35.748 1.00 0.00 H -HETATM 3061 O HOH A1021 37.973 46.358 9.636 1.00 0.00 O -HETATM 3062 H1 HOH A1021 37.824 47.247 9.959 1.00 0.00 H -HETATM 3063 H2 HOH A1021 38.912 46.319 9.462 1.00 0.00 H -HETATM 3064 O HOH A1022 35.859 39.993 9.841 1.00 0.00 O -HETATM 3065 H1 HOH A1022 35.806 39.289 9.195 1.00 0.00 H -HETATM 3066 H2 HOH A1022 36.781 40.023 10.091 1.00 0.00 H -HETATM 3067 O HOH A1023 27.164 18.385 27.109 1.00 0.00 O -HETATM 3068 H1 HOH A1023 27.541 18.734 27.917 1.00 0.00 H -HETATM 3069 H2 HOH A1023 26.388 17.905 27.391 1.00 0.00 H -HETATM 3070 O HOH A1024 43.009 0.618 37.643 1.00 0.00 O -HETATM 3071 H1 HOH A1024 43.436 0.145 38.357 1.00 0.00 H -HETATM 3072 H2 HOH A1024 42.813 1.479 38.007 1.00 0.00 H -END \ No newline at end of file diff --git a/examples/water_1024/waterbox_31ang.pdb b/examples/water_1024/waterbox_31ang.pdb deleted file mode 100644 index 75a37cddc..000000000 --- a/examples/water_1024/waterbox_31ang.pdb +++ /dev/null @@ -1,2994 +0,0 @@ -REMARK 1 CREATED WITH OPENMM 7.3, 2018-10-03 -CRYST1 31.289 31.289 31.289 90.00 90.00 90.00 P 1 1 -MODEL 1 -HETATM 1 O HOH A 1 13.456 4.796 20.377 1.00 0.00 O -HETATM 2 H1 HOH A 1 13.668 5.665 20.719 1.00 0.00 H -HETATM 3 H2 HOH A 1 14.293 4.448 20.071 1.00 0.00 H -HETATM 4 O HOH A 2 24.419 29.975 18.156 1.00 0.00 O -HETATM 5 H1 HOH A 2 23.851 30.565 18.652 1.00 0.00 H -HETATM 6 H2 HOH A 2 25.254 29.997 18.624 1.00 0.00 H -HETATM 7 O HOH A 3 22.190 14.999 29.648 1.00 0.00 O -HETATM 8 H1 HOH A 3 22.049 14.768 28.730 1.00 0.00 H -HETATM 9 H2 HOH A 3 23.141 14.970 29.759 1.00 0.00 H -HETATM 10 O HOH A 4 27.168 18.437 12.324 1.00 0.00 O -HETATM 11 H1 HOH A 4 27.177 18.988 11.541 1.00 0.00 H -HETATM 12 H2 HOH A 4 27.951 17.892 12.242 1.00 0.00 H -HETATM 13 O HOH A 5 23.309 30.046 27.529 1.00 0.00 O -HETATM 14 H1 HOH A 5 23.164 30.839 28.044 1.00 0.00 H -HETATM 15 H2 HOH A 5 23.326 30.348 26.621 1.00 0.00 H -HETATM 16 O HOH A 6 12.932 16.155 23.563 1.00 0.00 O -HETATM 17 H1 HOH A 6 13.454 16.459 24.306 1.00 0.00 H -HETATM 18 H2 HOH A 6 13.363 15.348 23.281 1.00 0.00 H -HETATM 19 O HOH A 7 21.356 21.953 8.738 1.00 0.00 O -HETATM 20 H1 HOH A 7 21.663 21.067 8.547 1.00 0.00 H -HETATM 21 H2 HOH A 7 20.539 21.825 9.221 1.00 0.00 H -HETATM 22 O HOH A 8 5.390 20.576 23.613 1.00 0.00 O -HETATM 23 H1 HOH A 8 6.289 20.371 23.872 1.00 0.00 H -HETATM 24 H2 HOH A 8 4.987 19.722 23.451 1.00 0.00 H -HETATM 25 O HOH A 9 29.018 10.309 4.518 1.00 0.00 O -HETATM 26 H1 HOH A 9 28.785 9.485 4.946 1.00 0.00 H -HETATM 27 H2 HOH A 9 28.184 10.668 4.217 1.00 0.00 H -HETATM 28 O HOH A 10 19.652 28.190 18.516 1.00 0.00 O -HETATM 29 H1 HOH A 10 20.198 28.968 18.629 1.00 0.00 H -HETATM 30 H2 HOH A 10 19.734 27.716 19.343 1.00 0.00 H -HETATM 31 O HOH A 11 0.669 4.849 19.074 1.00 0.00 O -HETATM 32 H1 HOH A 11 1.309 4.141 18.997 1.00 0.00 H -HETATM 33 H2 HOH A 11 0.799 5.195 19.957 1.00 0.00 H -HETATM 34 O HOH A 12 22.887 29.462 6.831 1.00 0.00 O -HETATM 35 H1 HOH A 12 22.626 28.796 7.467 1.00 0.00 H -HETATM 36 H2 HOH A 12 23.531 29.023 6.276 1.00 0.00 H -HETATM 37 O HOH A 13 3.059 4.610 11.151 1.00 0.00 O -HETATM 38 H1 HOH A 13 3.025 3.654 11.128 1.00 0.00 H -HETATM 39 H2 HOH A 13 2.795 4.881 10.272 1.00 0.00 H -HETATM 40 O HOH A 14 7.239 9.116 9.274 1.00 0.00 O -HETATM 41 H1 HOH A 14 7.943 9.761 9.343 1.00 0.00 H -HETATM 42 H2 HOH A 14 7.636 8.296 9.569 1.00 0.00 H -HETATM 43 O HOH A 15 0.978 30.682 23.146 1.00 0.00 O -HETATM 44 H1 HOH A 15 0.925 30.323 22.260 1.00 0.00 H -HETATM 45 H2 HOH A 15 1.055 29.914 23.712 1.00 0.00 H -HETATM 46 O HOH A 16 3.291 24.155 1.730 1.00 0.00 O -HETATM 47 H1 HOH A 16 3.291 24.698 0.942 1.00 0.00 H -HETATM 48 H2 HOH A 16 4.194 23.850 1.812 1.00 0.00 H -HETATM 49 O HOH A 17 2.753 14.080 3.563 1.00 0.00 O -HETATM 50 H1 HOH A 17 1.835 13.864 3.402 1.00 0.00 H -HETATM 51 H2 HOH A 17 3.131 14.191 2.690 1.00 0.00 H -HETATM 52 O HOH A 18 4.395 9.329 22.150 1.00 0.00 O -HETATM 53 H1 HOH A 18 5.098 8.845 21.717 1.00 0.00 H -HETATM 54 H2 HOH A 18 4.804 10.149 22.428 1.00 0.00 H -HETATM 55 O HOH A 19 29.722 20.370 15.360 1.00 0.00 O -HETATM 56 H1 HOH A 19 29.975 21.173 15.815 1.00 0.00 H -HETATM 57 H2 HOH A 19 29.756 19.691 16.034 1.00 0.00 H -HETATM 58 O HOH A 20 24.188 13.217 25.534 1.00 0.00 O -HETATM 59 H1 HOH A 20 24.608 12.512 26.026 1.00 0.00 H -HETATM 60 H2 HOH A 20 24.359 13.005 24.616 1.00 0.00 H -HETATM 61 O HOH A 21 10.873 6.357 13.897 1.00 0.00 O -HETATM 62 H1 HOH A 21 11.162 5.621 13.358 1.00 0.00 H -HETATM 63 H2 HOH A 21 10.048 6.064 14.282 1.00 0.00 H -HETATM 64 O HOH A 22 25.864 30.247 8.937 1.00 0.00 O -HETATM 65 H1 HOH A 22 26.606 30.228 9.541 1.00 0.00 H -HETATM 66 H2 HOH A 22 25.100 30.375 9.499 1.00 0.00 H -HETATM 67 O HOH A 23 12.993 29.097 30.020 1.00 0.00 O -HETATM 68 H1 HOH A 23 13.126 28.862 29.101 1.00 0.00 H -HETATM 69 H2 HOH A 23 13.797 29.551 30.271 1.00 0.00 H -HETATM 70 O HOH A 24 2.449 10.978 25.530 1.00 0.00 O -HETATM 71 H1 HOH A 24 1.762 10.349 25.752 1.00 0.00 H -HETATM 72 H2 HOH A 24 2.023 11.833 25.597 1.00 0.00 H -HETATM 73 O HOH A 25 25.299 21.163 15.549 1.00 0.00 O -HETATM 74 H1 HOH A 25 25.990 20.982 14.913 1.00 0.00 H -HETATM 75 H2 HOH A 25 25.765 21.414 16.346 1.00 0.00 H -HETATM 76 O HOH A 26 10.680 2.946 22.849 1.00 0.00 O -HETATM 77 H1 HOH A 26 10.493 2.091 22.461 1.00 0.00 H -HETATM 78 H2 HOH A 26 11.624 2.937 23.006 1.00 0.00 H -HETATM 79 O HOH A 27 12.916 28.346 14.271 1.00 0.00 O -HETATM 80 H1 HOH A 27 12.777 29.089 13.684 1.00 0.00 H -HETATM 81 H2 HOH A 27 13.865 28.221 14.279 1.00 0.00 H -HETATM 82 O HOH A 28 30.264 5.762 6.046 1.00 0.00 O -HETATM 83 H1 HOH A 28 30.612 5.278 6.795 1.00 0.00 H -HETATM 84 H2 HOH A 28 29.445 5.316 5.831 1.00 0.00 H -HETATM 85 O HOH A 29 19.355 14.819 13.560 1.00 0.00 O -HETATM 86 H1 HOH A 29 19.839 14.608 12.761 1.00 0.00 H -HETATM 87 H2 HOH A 29 20.028 14.889 14.237 1.00 0.00 H -HETATM 88 O HOH A 30 2.288 23.375 8.407 1.00 0.00 O -HETATM 89 H1 HOH A 30 2.636 22.980 7.608 1.00 0.00 H -HETATM 90 H2 HOH A 30 1.725 24.085 8.098 1.00 0.00 H -HETATM 91 O HOH A 31 10.076 17.140 15.285 1.00 0.00 O -HETATM 92 H1 HOH A 31 9.330 16.768 15.756 1.00 0.00 H -HETATM 93 H2 HOH A 31 9.932 18.086 15.316 1.00 0.00 H -HETATM 94 O HOH A 32 1.495 27.136 5.446 1.00 0.00 O -HETATM 95 H1 HOH A 32 1.672 26.714 4.605 1.00 0.00 H -HETATM 96 H2 HOH A 32 2.148 27.833 5.507 1.00 0.00 H -HETATM 97 O HOH A 33 11.600 23.937 4.233 1.00 0.00 O -HETATM 98 H1 HOH A 33 10.767 24.149 4.655 1.00 0.00 H -HETATM 99 H2 HOH A 33 12.040 23.352 4.849 1.00 0.00 H -HETATM 100 O HOH A 34 12.183 10.145 19.462 1.00 0.00 O -HETATM 101 H1 HOH A 34 13.076 9.841 19.300 1.00 0.00 H -HETATM 102 H2 HOH A 34 11.633 9.574 18.925 1.00 0.00 H -HETATM 103 O HOH A 35 26.457 28.570 6.839 1.00 0.00 O -HETATM 104 H1 HOH A 35 26.296 29.295 7.443 1.00 0.00 H -HETATM 105 H2 HOH A 35 25.768 28.650 6.179 1.00 0.00 H -HETATM 106 O HOH A 36 2.110 17.615 25.797 1.00 0.00 O -HETATM 107 H1 HOH A 36 1.814 18.037 24.990 1.00 0.00 H -HETATM 108 H2 HOH A 36 1.320 17.219 26.164 1.00 0.00 H -HETATM 109 O HOH A 37 27.631 1.239 12.409 1.00 0.00 O -HETATM 110 H1 HOH A 37 28.139 1.489 13.182 1.00 0.00 H -HETATM 111 H2 HOH A 37 27.117 0.484 12.694 1.00 0.00 H -HETATM 112 O HOH A 38 20.210 11.068 28.099 1.00 0.00 O -HETATM 113 H1 HOH A 38 19.678 10.367 28.475 1.00 0.00 H -HETATM 114 H2 HOH A 38 19.738 11.871 28.318 1.00 0.00 H -HETATM 115 O HOH A 39 15.021 21.131 13.114 1.00 0.00 O -HETATM 116 H1 HOH A 39 15.452 20.707 12.372 1.00 0.00 H -HETATM 117 H2 HOH A 39 14.390 21.730 12.715 1.00 0.00 H -HETATM 118 O HOH A 40 1.186 6.785 17.092 1.00 0.00 O -HETATM 119 H1 HOH A 40 0.821 6.095 17.646 1.00 0.00 H -HETATM 120 H2 HOH A 40 2.128 6.753 17.256 1.00 0.00 H -HETATM 121 O HOH A 41 2.844 1.838 30.667 1.00 0.00 O -HETATM 122 H1 HOH A 41 2.511 2.726 30.796 1.00 0.00 H -HETATM 123 H2 HOH A 41 3.754 1.960 30.396 1.00 0.00 H -HETATM 124 O HOH A 42 1.317 17.349 29.103 1.00 0.00 O -HETATM 125 H1 HOH A 42 1.508 18.279 29.230 1.00 0.00 H -HETATM 126 H2 HOH A 42 0.444 17.335 28.711 1.00 0.00 H -HETATM 127 O HOH A 43 0.679 21.318 24.498 1.00 0.00 O -HETATM 128 H1 HOH A 43 0.942 20.422 24.289 1.00 0.00 H -HETATM 129 H2 HOH A 43 1.407 21.669 25.010 1.00 0.00 H -HETATM 130 O HOH A 44 27.859 25.212 28.500 1.00 0.00 O -HETATM 131 H1 HOH A 44 28.146 24.392 28.903 1.00 0.00 H -HETATM 132 H2 HOH A 44 28.479 25.358 27.785 1.00 0.00 H -HETATM 133 O HOH A 45 29.107 8.136 0.313 1.00 0.00 O -HETATM 134 H1 HOH A 45 28.598 8.942 0.403 1.00 0.00 H -HETATM 135 H2 HOH A 45 28.764 7.724 -0.480 1.00 0.00 H -HETATM 136 O HOH A 46 11.194 24.009 20.580 1.00 0.00 O -HETATM 137 H1 HOH A 46 10.779 23.959 21.441 1.00 0.00 H -HETATM 138 H2 HOH A 46 11.721 24.807 20.613 1.00 0.00 H -HETATM 139 O HOH A 47 16.895 1.764 22.784 1.00 0.00 O -HETATM 140 H1 HOH A 47 17.038 2.626 22.393 1.00 0.00 H -HETATM 141 H2 HOH A 47 17.745 1.328 22.721 1.00 0.00 H -HETATM 142 O HOH A 48 13.802 15.107 1.054 1.00 0.00 O -HETATM 143 H1 HOH A 48 14.637 14.642 1.001 1.00 0.00 H -HETATM 144 H2 HOH A 48 13.751 15.602 0.236 1.00 0.00 H -HETATM 145 O HOH A 49 18.136 12.657 14.221 1.00 0.00 O -HETATM 146 H1 HOH A 49 18.311 13.585 14.062 1.00 0.00 H -HETATM 147 H2 HOH A 49 18.686 12.198 13.586 1.00 0.00 H -HETATM 148 O HOH A 50 26.910 16.734 19.333 1.00 0.00 O -HETATM 149 H1 HOH A 50 27.632 16.108 19.281 1.00 0.00 H -HETATM 150 H2 HOH A 50 26.126 16.212 19.165 1.00 0.00 H -HETATM 151 O HOH A 51 22.810 13.536 22.521 1.00 0.00 O -HETATM 152 H1 HOH A 51 22.710 14.468 22.713 1.00 0.00 H -HETATM 153 H2 HOH A 51 22.018 13.131 22.875 1.00 0.00 H -HETATM 154 O HOH A 52 17.688 9.296 3.533 1.00 0.00 O -HETATM 155 H1 HOH A 52 18.465 9.825 3.350 1.00 0.00 H -HETATM 156 H2 HOH A 52 18.035 8.443 3.796 1.00 0.00 H -HETATM 157 O HOH A 53 23.003 22.354 15.044 1.00 0.00 O -HETATM 158 H1 HOH A 53 23.839 21.962 15.295 1.00 0.00 H -HETATM 159 H2 HOH A 53 22.819 22.991 15.734 1.00 0.00 H -HETATM 160 O HOH A 54 15.187 4.700 4.641 1.00 0.00 O -HETATM 161 H1 HOH A 54 14.704 3.895 4.454 1.00 0.00 H -HETATM 162 H2 HOH A 54 14.631 5.174 5.260 1.00 0.00 H -HETATM 163 O HOH A 55 4.374 20.841 0.006 1.00 0.00 O -HETATM 164 H1 HOH A 55 4.168 20.337 0.793 1.00 0.00 H -HETATM 165 H2 HOH A 55 5.219 21.249 0.197 1.00 0.00 H -HETATM 166 O HOH A 56 22.101 3.508 18.782 1.00 0.00 O -HETATM 167 H1 HOH A 56 21.960 4.413 18.507 1.00 0.00 H -HETATM 168 H2 HOH A 56 22.114 3.008 17.966 1.00 0.00 H -HETATM 169 O HOH A 57 25.510 25.926 3.875 1.00 0.00 O -HETATM 170 H1 HOH A 57 25.574 26.371 3.031 1.00 0.00 H -HETATM 171 H2 HOH A 57 26.136 25.204 3.814 1.00 0.00 H -HETATM 172 O HOH A 58 15.961 14.814 4.586 1.00 0.00 O -HETATM 173 H1 HOH A 58 15.598 15.601 4.180 1.00 0.00 H -HETATM 174 H2 HOH A 58 15.215 14.404 5.024 1.00 0.00 H -HETATM 175 O HOH A 59 24.243 2.457 10.886 1.00 0.00 O -HETATM 176 H1 HOH A 59 24.410 2.484 9.944 1.00 0.00 H -HETATM 177 H2 HOH A 59 24.400 1.546 11.132 1.00 0.00 H -HETATM 178 O HOH A 60 24.783 23.283 22.104 1.00 0.00 O -HETATM 179 H1 HOH A 60 25.149 23.987 21.568 1.00 0.00 H -HETATM 180 H2 HOH A 60 23.999 23.664 22.498 1.00 0.00 H -HETATM 181 O HOH A 61 23.939 4.439 22.779 1.00 0.00 O -HETATM 182 H1 HOH A 61 24.035 5.188 22.191 1.00 0.00 H -HETATM 183 H2 HOH A 61 24.507 3.765 22.404 1.00 0.00 H -HETATM 184 O HOH A 62 16.622 28.088 5.727 1.00 0.00 O -HETATM 185 H1 HOH A 62 17.113 27.624 5.048 1.00 0.00 H -HETATM 186 H2 HOH A 62 15.861 28.446 5.270 1.00 0.00 H -HETATM 187 O HOH A 63 1.574 8.527 11.379 1.00 0.00 O -HETATM 188 H1 HOH A 63 1.337 9.193 12.024 1.00 0.00 H -HETATM 189 H2 HOH A 63 1.843 7.772 11.902 1.00 0.00 H -HETATM 190 O HOH A 64 3.556 28.966 5.821 1.00 0.00 O -HETATM 191 H1 HOH A 64 4.235 28.670 5.215 1.00 0.00 H -HETATM 192 H2 HOH A 64 4.037 29.381 6.537 1.00 0.00 H -HETATM 193 O HOH A 65 16.647 20.683 8.498 1.00 0.00 O -HETATM 194 H1 HOH A 65 16.551 21.541 8.085 1.00 0.00 H -HETATM 195 H2 HOH A 65 16.510 20.057 7.787 1.00 0.00 H -HETATM 196 O HOH A 66 21.790 25.724 3.419 1.00 0.00 O -HETATM 197 H1 HOH A 66 22.451 25.247 3.922 1.00 0.00 H -HETATM 198 H2 HOH A 66 21.313 26.234 4.074 1.00 0.00 H -HETATM 199 O HOH A 67 18.558 17.268 20.306 1.00 0.00 O -HETATM 200 H1 HOH A 67 18.217 16.402 20.528 1.00 0.00 H -HETATM 201 H2 HOH A 67 17.780 17.792 20.115 1.00 0.00 H -HETATM 202 O HOH A 68 9.796 25.906 0.884 1.00 0.00 O -HETATM 203 H1 HOH A 68 9.508 26.089 -0.010 1.00 0.00 H -HETATM 204 H2 HOH A 68 10.501 26.534 1.043 1.00 0.00 H -HETATM 205 O HOH A 69 19.253 20.817 23.504 1.00 0.00 O -HETATM 206 H1 HOH A 69 18.327 20.929 23.718 1.00 0.00 H -HETATM 207 H2 HOH A 69 19.544 20.096 24.062 1.00 0.00 H -HETATM 208 O HOH A 70 10.054 16.019 18.556 1.00 0.00 O -HETATM 209 H1 HOH A 70 10.667 16.753 18.583 1.00 0.00 H -HETATM 210 H2 HOH A 70 10.582 15.275 18.267 1.00 0.00 H -HETATM 211 O HOH A 71 1.412 21.087 19.958 1.00 0.00 O -HETATM 212 H1 HOH A 71 0.572 21.525 19.817 1.00 0.00 H -HETATM 213 H2 HOH A 71 1.969 21.758 20.353 1.00 0.00 H -HETATM 214 O HOH A 72 0.200 21.513 8.790 1.00 0.00 O -HETATM 215 H1 HOH A 72 0.780 22.237 8.551 1.00 0.00 H -HETATM 216 H2 HOH A 72 0.716 20.726 8.618 1.00 0.00 H -HETATM 217 O HOH A 73 9.276 4.405 24.647 1.00 0.00 O -HETATM 218 H1 HOH A 73 9.998 4.798 25.138 1.00 0.00 H -HETATM 219 H2 HOH A 73 9.699 3.966 23.909 1.00 0.00 H -HETATM 220 O HOH A 74 8.226 29.287 22.232 1.00 0.00 O -HETATM 221 H1 HOH A 74 7.393 29.239 22.703 1.00 0.00 H -HETATM 222 H2 HOH A 74 8.587 28.403 22.292 1.00 0.00 H -HETATM 223 O HOH A 75 23.254 9.550 25.472 1.00 0.00 O -HETATM 224 H1 HOH A 75 23.915 9.910 26.063 1.00 0.00 H -HETATM 225 H2 HOH A 75 23.127 8.650 25.772 1.00 0.00 H -HETATM 226 O HOH A 76 20.720 22.897 22.227 1.00 0.00 O -HETATM 227 H1 HOH A 76 20.256 22.893 21.390 1.00 0.00 H -HETATM 228 H2 HOH A 76 20.111 22.488 22.841 1.00 0.00 H -HETATM 229 O HOH A 77 15.570 28.222 14.486 1.00 0.00 O -HETATM 230 H1 HOH A 77 16.131 28.322 15.255 1.00 0.00 H -HETATM 231 H2 HOH A 77 15.772 27.348 14.153 1.00 0.00 H -HETATM 232 O HOH A 78 26.451 4.453 19.658 1.00 0.00 O -HETATM 233 H1 HOH A 78 26.786 3.754 19.096 1.00 0.00 H -HETATM 234 H2 HOH A 78 26.585 5.253 19.151 1.00 0.00 H -HETATM 235 O HOH A 79 27.903 16.278 5.634 1.00 0.00 O -HETATM 236 H1 HOH A 79 27.115 16.318 5.091 1.00 0.00 H -HETATM 237 H2 HOH A 79 28.528 16.853 5.193 1.00 0.00 H -HETATM 238 O HOH A 80 21.809 19.415 8.068 1.00 0.00 O -HETATM 239 H1 HOH A 80 21.601 19.041 8.924 1.00 0.00 H -HETATM 240 H2 HOH A 80 22.021 18.659 7.521 1.00 0.00 H -HETATM 241 O HOH A 81 12.020 2.939 17.490 1.00 0.00 O -HETATM 242 H1 HOH A 81 11.350 2.932 18.173 1.00 0.00 H -HETATM 243 H2 HOH A 81 11.526 2.936 16.670 1.00 0.00 H -HETATM 244 O HOH A 82 30.447 12.609 5.180 1.00 0.00 O -HETATM 245 H1 HOH A 82 29.813 11.909 5.025 1.00 0.00 H -HETATM 246 H2 HOH A 82 30.716 12.887 4.305 1.00 0.00 H -HETATM 247 O HOH A 83 0.270 28.627 29.534 1.00 0.00 O -HETATM 248 H1 HOH A 83 0.687 29.458 29.306 1.00 0.00 H -HETATM 249 H2 HOH A 83 -0.592 28.876 29.869 1.00 0.00 H -HETATM 250 O HOH A 84 22.880 19.885 20.318 1.00 0.00 O -HETATM 251 H1 HOH A 84 23.057 19.275 19.602 1.00 0.00 H -HETATM 252 H2 HOH A 84 21.935 19.822 20.458 1.00 0.00 H -HETATM 253 O HOH A 85 30.157 30.287 8.821 1.00 0.00 O -HETATM 254 H1 HOH A 85 29.857 29.832 8.034 1.00 0.00 H -HETATM 255 H2 HOH A 85 30.365 31.172 8.522 1.00 0.00 H -HETATM 256 O HOH A 86 4.413 4.574 6.796 1.00 0.00 O -HETATM 257 H1 HOH A 86 4.601 5.147 6.053 1.00 0.00 H -HETATM 258 H2 HOH A 86 5.217 4.071 6.922 1.00 0.00 H -HETATM 259 O HOH A 87 7.869 24.948 14.844 1.00 0.00 O -HETATM 260 H1 HOH A 87 7.254 24.820 14.122 1.00 0.00 H -HETATM 261 H2 HOH A 87 8.191 25.842 14.731 1.00 0.00 H -HETATM 262 O HOH A 88 22.678 12.944 14.590 1.00 0.00 O -HETATM 263 H1 HOH A 88 22.212 13.768 14.734 1.00 0.00 H -HETATM 264 H2 HOH A 88 23.581 13.208 14.410 1.00 0.00 H -HETATM 265 O HOH A 89 29.941 28.900 16.340 1.00 0.00 O -HETATM 266 H1 HOH A 89 30.331 28.087 16.018 1.00 0.00 H -HETATM 267 H2 HOH A 89 30.174 29.554 15.681 1.00 0.00 H -HETATM 268 O HOH A 90 3.308 17.227 0.357 1.00 0.00 O -HETATM 269 H1 HOH A 90 3.328 16.300 0.596 1.00 0.00 H -HETATM 270 H2 HOH A 90 2.633 17.285 -0.320 1.00 0.00 H -HETATM 271 O HOH A 91 25.347 20.324 6.420 1.00 0.00 O -HETATM 272 H1 HOH A 91 25.329 19.694 7.141 1.00 0.00 H -HETATM 273 H2 HOH A 91 26.163 20.134 5.957 1.00 0.00 H -HETATM 274 O HOH A 92 10.071 23.612 22.955 1.00 0.00 O -HETATM 275 H1 HOH A 92 9.532 22.852 23.176 1.00 0.00 H -HETATM 276 H2 HOH A 92 9.716 24.322 23.490 1.00 0.00 H -HETATM 277 O HOH A 93 6.724 10.093 28.872 1.00 0.00 O -HETATM 278 H1 HOH A 93 6.122 10.832 28.959 1.00 0.00 H -HETATM 279 H2 HOH A 93 6.155 9.332 28.759 1.00 0.00 H -HETATM 280 O HOH A 94 9.614 12.910 23.956 1.00 0.00 O -HETATM 281 H1 HOH A 94 10.316 12.474 24.440 1.00 0.00 H -HETATM 282 H2 HOH A 94 9.994 13.747 23.687 1.00 0.00 H -HETATM 283 O HOH A 95 24.586 25.398 11.251 1.00 0.00 O -HETATM 284 H1 HOH A 95 24.321 24.634 10.740 1.00 0.00 H -HETATM 285 H2 HOH A 95 25.055 25.953 10.628 1.00 0.00 H -HETATM 286 O HOH A 96 3.213 21.952 6.229 1.00 0.00 O -HETATM 287 H1 HOH A 96 2.454 22.019 5.649 1.00 0.00 H -HETATM 288 H2 HOH A 96 3.938 22.312 5.717 1.00 0.00 H -HETATM 289 O HOH A 97 2.374 22.324 15.959 1.00 0.00 O -HETATM 290 H1 HOH A 97 3.116 22.331 16.564 1.00 0.00 H -HETATM 291 H2 HOH A 97 1.606 22.225 16.521 1.00 0.00 H -HETATM 292 O HOH A 98 29.705 18.032 4.675 1.00 0.00 O -HETATM 293 H1 HOH A 98 30.346 17.628 5.259 1.00 0.00 H -HETATM 294 H2 HOH A 98 30.106 17.983 3.807 1.00 0.00 H -HETATM 295 O HOH A 99 11.773 27.797 1.089 1.00 0.00 O -HETATM 296 H1 HOH A 99 12.369 27.368 1.703 1.00 0.00 H -HETATM 297 H2 HOH A 99 12.345 28.160 0.413 1.00 0.00 H -HETATM 298 O HOH A 100 7.683 7.004 16.954 1.00 0.00 O -HETATM 299 H1 HOH A 100 8.288 7.744 16.899 1.00 0.00 H -HETATM 300 H2 HOH A 100 6.936 7.342 17.448 1.00 0.00 H -HETATM 301 O HOH A 101 3.196 7.397 26.946 1.00 0.00 O -HETATM 302 H1 HOH A 101 3.282 7.830 26.097 1.00 0.00 H -HETATM 303 H2 HOH A 101 2.274 7.504 27.178 1.00 0.00 H -HETATM 304 O HOH A 102 14.194 24.970 22.781 1.00 0.00 O -HETATM 305 H1 HOH A 102 13.680 25.729 23.056 1.00 0.00 H -HETATM 306 H2 HOH A 102 15.035 25.075 23.227 1.00 0.00 H -HETATM 307 O HOH A 103 20.056 14.284 25.889 1.00 0.00 O -HETATM 308 H1 HOH A 103 20.955 14.388 26.202 1.00 0.00 H -HETATM 309 H2 HOH A 103 19.989 14.886 25.148 1.00 0.00 H -HETATM 310 O HOH A 104 5.377 17.383 3.970 1.00 0.00 O -HETATM 311 H1 HOH A 104 4.867 16.663 4.341 1.00 0.00 H -HETATM 312 H2 HOH A 104 6.235 17.001 3.788 1.00 0.00 H -HETATM 313 O HOH A 105 14.269 1.607 14.671 1.00 0.00 O -HETATM 314 H1 HOH A 105 13.381 1.507 14.327 1.00 0.00 H -HETATM 315 H2 HOH A 105 14.156 1.623 15.622 1.00 0.00 H -HETATM 316 O HOH A 106 28.968 16.929 29.993 1.00 0.00 O -HETATM 317 H1 HOH A 106 29.040 17.656 29.374 1.00 0.00 H -HETATM 318 H2 HOH A 106 28.459 17.285 30.721 1.00 0.00 H -HETATM 319 O HOH A 107 29.651 25.779 2.756 1.00 0.00 O -HETATM 320 H1 HOH A 107 29.802 25.376 1.901 1.00 0.00 H -HETATM 321 H2 HOH A 107 30.519 25.824 3.157 1.00 0.00 H -HETATM 322 O HOH A 108 26.549 2.612 1.491 1.00 0.00 O -HETATM 323 H1 HOH A 108 27.503 2.691 1.462 1.00 0.00 H -HETATM 324 H2 HOH A 108 26.269 3.302 2.092 1.00 0.00 H -HETATM 325 O HOH A 109 13.034 20.062 28.823 1.00 0.00 O -HETATM 326 H1 HOH A 109 12.230 19.887 29.312 1.00 0.00 H -HETATM 327 H2 HOH A 109 13.337 20.908 29.154 1.00 0.00 H -HETATM 328 O HOH A 110 19.955 9.254 15.043 1.00 0.00 O -HETATM 329 H1 HOH A 110 19.984 9.323 14.089 1.00 0.00 H -HETATM 330 H2 HOH A 110 20.320 8.389 15.233 1.00 0.00 H -HETATM 331 O HOH A 111 3.529 8.464 24.508 1.00 0.00 O -HETATM 332 H1 HOH A 111 3.232 9.295 24.880 1.00 0.00 H -HETATM 333 H2 HOH A 111 3.941 8.706 23.679 1.00 0.00 H -HETATM 334 O HOH A 112 7.726 13.426 1.148 1.00 0.00 O -HETATM 335 H1 HOH A 112 8.106 13.540 2.019 1.00 0.00 H -HETATM 336 H2 HOH A 112 6.852 13.072 1.312 1.00 0.00 H -HETATM 337 O HOH A 113 25.704 27.350 26.305 1.00 0.00 O -HETATM 338 H1 HOH A 113 25.504 28.053 26.924 1.00 0.00 H -HETATM 339 H2 HOH A 113 24.962 26.750 26.376 1.00 0.00 H -HETATM 340 O HOH A 114 23.468 7.209 26.564 1.00 0.00 O -HETATM 341 H1 HOH A 114 24.039 6.584 26.117 1.00 0.00 H -HETATM 342 H2 HOH A 114 23.847 7.298 27.438 1.00 0.00 H -HETATM 343 O HOH A 115 13.335 18.441 5.418 1.00 0.00 O -HETATM 344 H1 HOH A 115 13.442 18.774 4.527 1.00 0.00 H -HETATM 345 H2 HOH A 115 12.721 19.050 5.829 1.00 0.00 H -HETATM 346 O HOH A 116 14.236 15.991 29.467 1.00 0.00 O -HETATM 347 H1 HOH A 116 14.913 15.844 28.806 1.00 0.00 H -HETATM 348 H2 HOH A 116 13.418 16.015 28.971 1.00 0.00 H -HETATM 349 O HOH A 117 1.420 28.424 24.518 1.00 0.00 O -HETATM 350 H1 HOH A 117 2.092 27.921 24.058 1.00 0.00 H -HETATM 351 H2 HOH A 117 1.851 28.725 25.318 1.00 0.00 H -HETATM 352 O HOH A 118 26.438 1.993 15.519 1.00 0.00 O -HETATM 353 H1 HOH A 118 25.845 1.246 15.592 1.00 0.00 H -HETATM 354 H2 HOH A 118 26.026 2.563 14.869 1.00 0.00 H -HETATM 355 O HOH A 119 4.294 11.480 16.396 1.00 0.00 O -HETATM 356 H1 HOH A 119 4.350 12.172 15.737 1.00 0.00 H -HETATM 357 H2 HOH A 119 3.465 11.643 16.845 1.00 0.00 H -HETATM 358 O HOH A 120 8.600 20.667 8.402 1.00 0.00 O -HETATM 359 H1 HOH A 120 8.408 19.748 8.215 1.00 0.00 H -HETATM 360 H2 HOH A 120 7.806 20.997 8.823 1.00 0.00 H -HETATM 361 O HOH A 121 2.623 14.250 23.250 1.00 0.00 O -HETATM 362 H1 HOH A 121 3.166 14.928 23.654 1.00 0.00 H -HETATM 363 H2 HOH A 121 2.087 13.913 23.968 1.00 0.00 H -HETATM 364 O HOH A 122 12.179 12.304 0.749 1.00 0.00 O -HETATM 365 H1 HOH A 122 11.620 11.545 0.920 1.00 0.00 H -HETATM 366 H2 HOH A 122 11.568 13.033 0.644 1.00 0.00 H -HETATM 367 O HOH A 123 24.960 4.540 5.929 1.00 0.00 O -HETATM 368 H1 HOH A 123 24.124 4.109 6.106 1.00 0.00 H -HETATM 369 H2 HOH A 123 25.548 4.213 6.610 1.00 0.00 H -HETATM 370 O HOH A 124 10.033 9.899 21.226 1.00 0.00 O -HETATM 371 H1 HOH A 124 10.650 10.323 20.629 1.00 0.00 H -HETATM 372 H2 HOH A 124 10.002 8.989 20.933 1.00 0.00 H -HETATM 373 O HOH A 125 8.446 11.149 5.320 1.00 0.00 O -HETATM 374 H1 HOH A 125 9.230 10.722 4.976 1.00 0.00 H -HETATM 375 H2 HOH A 125 7.885 10.428 5.604 1.00 0.00 H -HETATM 376 O HOH A 126 21.417 26.696 29.950 1.00 0.00 O -HETATM 377 H1 HOH A 126 21.744 27.035 29.117 1.00 0.00 H -HETATM 378 H2 HOH A 126 21.204 25.780 29.769 1.00 0.00 H -HETATM 379 O HOH A 127 11.230 29.680 19.624 1.00 0.00 O -HETATM 380 H1 HOH A 127 11.981 29.647 19.030 1.00 0.00 H -HETATM 381 H2 HOH A 127 10.652 30.341 19.243 1.00 0.00 H -HETATM 382 O HOH A 128 23.172 17.916 18.604 1.00 0.00 O -HETATM 383 H1 HOH A 128 23.195 18.149 17.676 1.00 0.00 H -HETATM 384 H2 HOH A 128 23.680 17.107 18.661 1.00 0.00 H -HETATM 385 O HOH A 129 13.461 15.159 15.949 1.00 0.00 O -HETATM 386 H1 HOH A 129 14.171 15.777 15.774 1.00 0.00 H -HETATM 387 H2 HOH A 129 12.784 15.385 15.311 1.00 0.00 H -HETATM 388 O HOH A 130 13.006 27.414 22.895 1.00 0.00 O -HETATM 389 H1 HOH A 130 12.341 27.358 23.582 1.00 0.00 H -HETATM 390 H2 HOH A 130 12.509 27.376 22.078 1.00 0.00 H -HETATM 391 O HOH A 131 22.327 11.695 1.065 1.00 0.00 O -HETATM 392 H1 HOH A 131 22.685 11.779 0.181 1.00 0.00 H -HETATM 393 H2 HOH A 131 21.743 10.937 1.016 1.00 0.00 H -HETATM 394 O HOH A 132 12.104 16.870 13.617 1.00 0.00 O -HETATM 395 H1 HOH A 132 12.495 17.689 13.921 1.00 0.00 H -HETATM 396 H2 HOH A 132 11.297 16.786 14.126 1.00 0.00 H -HETATM 397 O HOH A 133 5.906 23.631 28.037 1.00 0.00 O -HETATM 398 H1 HOH A 133 5.696 24.470 27.628 1.00 0.00 H -HETATM 399 H2 HOH A 133 5.140 23.428 28.575 1.00 0.00 H -HETATM 400 O HOH A 134 27.303 20.582 13.994 1.00 0.00 O -HETATM 401 H1 HOH A 134 28.099 20.515 14.522 1.00 0.00 H -HETATM 402 H2 HOH A 134 27.223 19.727 13.572 1.00 0.00 H -HETATM 403 O HOH A 135 4.680 19.828 7.485 1.00 0.00 O -HETATM 404 H1 HOH A 135 4.906 20.431 8.194 1.00 0.00 H -HETATM 405 H2 HOH A 135 4.062 20.318 6.942 1.00 0.00 H -HETATM 406 O HOH A 136 2.752 5.318 8.669 1.00 0.00 O -HETATM 407 H1 HOH A 136 3.400 4.871 8.124 1.00 0.00 H -HETATM 408 H2 HOH A 136 3.038 6.232 8.681 1.00 0.00 H -HETATM 409 O HOH A 137 17.796 4.525 5.230 1.00 0.00 O -HETATM 410 H1 HOH A 137 17.976 3.675 4.829 1.00 0.00 H -HETATM 411 H2 HOH A 137 16.895 4.724 4.976 1.00 0.00 H -HETATM 412 O HOH A 138 2.400 17.247 17.071 1.00 0.00 O -HETATM 413 H1 HOH A 138 2.684 17.385 16.167 1.00 0.00 H -HETATM 414 H2 HOH A 138 2.544 18.091 17.499 1.00 0.00 H -HETATM 415 O HOH A 139 28.896 1.227 30.414 1.00 0.00 O -HETATM 416 H1 HOH A 139 28.878 0.283 30.573 1.00 0.00 H -HETATM 417 H2 HOH A 139 28.971 1.616 31.285 1.00 0.00 H -HETATM 418 O HOH A 140 22.428 14.768 26.893 1.00 0.00 O -HETATM 419 H1 HOH A 140 23.044 14.149 26.501 1.00 0.00 H -HETATM 420 H2 HOH A 140 22.894 15.604 26.890 1.00 0.00 H -HETATM 421 O HOH A 141 14.625 8.311 24.957 1.00 0.00 O -HETATM 422 H1 HOH A 141 15.269 8.661 25.572 1.00 0.00 H -HETATM 423 H2 HOH A 141 15.112 8.193 24.141 1.00 0.00 H -HETATM 424 O HOH A 142 22.568 23.673 17.422 1.00 0.00 O -HETATM 425 H1 HOH A 142 22.138 23.920 18.242 1.00 0.00 H -HETATM 426 H2 HOH A 142 23.139 22.943 17.661 1.00 0.00 H -HETATM 427 O HOH A 143 17.131 7.654 16.021 1.00 0.00 O -HETATM 428 H1 HOH A 143 16.282 7.618 16.461 1.00 0.00 H -HETATM 429 H2 HOH A 143 17.383 8.577 16.060 1.00 0.00 H -HETATM 430 O HOH A 144 11.541 1.943 13.514 1.00 0.00 O -HETATM 431 H1 HOH A 144 11.614 2.616 12.838 1.00 0.00 H -HETATM 432 H2 HOH A 144 11.017 2.351 14.203 1.00 0.00 H -HETATM 433 O HOH A 145 2.138 19.852 29.740 1.00 0.00 O -HETATM 434 H1 HOH A 145 2.962 20.239 30.036 1.00 0.00 H -HETATM 435 H2 HOH A 145 1.500 20.109 30.406 1.00 0.00 H -HETATM 436 O HOH A 146 26.348 9.147 19.700 1.00 0.00 O -HETATM 437 H1 HOH A 146 26.052 10.032 19.485 1.00 0.00 H -HETATM 438 H2 HOH A 146 26.115 9.033 20.621 1.00 0.00 H -HETATM 439 O HOH A 147 21.266 5.845 17.783 1.00 0.00 O -HETATM 440 H1 HOH A 147 20.332 5.949 17.965 1.00 0.00 H -HETATM 441 H2 HOH A 147 21.393 6.265 16.932 1.00 0.00 H -HETATM 442 O HOH A 148 3.508 12.468 11.739 1.00 0.00 O -HETATM 443 H1 HOH A 148 2.686 12.323 11.272 1.00 0.00 H -HETATM 444 H2 HOH A 148 3.736 11.610 12.097 1.00 0.00 H -HETATM 445 O HOH A 149 9.483 3.343 19.132 1.00 0.00 O -HETATM 446 H1 HOH A 149 8.693 3.715 18.741 1.00 0.00 H -HETATM 447 H2 HOH A 149 9.718 3.955 19.829 1.00 0.00 H -HETATM 448 O HOH A 150 22.268 3.789 6.311 1.00 0.00 O -HETATM 449 H1 HOH A 150 22.039 3.044 6.866 1.00 0.00 H -HETATM 450 H2 HOH A 150 22.322 3.424 5.428 1.00 0.00 H -HETATM 451 O HOH A 151 29.489 23.751 12.150 1.00 0.00 O -HETATM 452 H1 HOH A 151 29.559 22.866 11.792 1.00 0.00 H -HETATM 453 H2 HOH A 151 28.631 23.771 12.574 1.00 0.00 H -HETATM 454 O HOH A 152 1.085 25.125 12.060 1.00 0.00 O -HETATM 455 H1 HOH A 152 0.242 24.672 12.060 1.00 0.00 H -HETATM 456 H2 HOH A 152 1.451 24.950 12.927 1.00 0.00 H -HETATM 457 O HOH A 153 15.680 4.031 19.181 1.00 0.00 O -HETATM 458 H1 HOH A 153 16.135 3.195 19.075 1.00 0.00 H -HETATM 459 H2 HOH A 153 16.314 4.594 19.625 1.00 0.00 H -HETATM 460 O HOH A 154 30.248 11.512 29.785 1.00 0.00 O -HETATM 461 H1 HOH A 154 30.279 11.357 28.841 1.00 0.00 H -HETATM 462 H2 HOH A 154 29.317 11.472 30.004 1.00 0.00 H -HETATM 463 O HOH A 155 23.594 24.580 5.144 1.00 0.00 O -HETATM 464 H1 HOH A 155 23.918 24.235 5.975 1.00 0.00 H -HETATM 465 H2 HOH A 155 24.316 25.108 4.804 1.00 0.00 H -HETATM 466 O HOH A 156 28.068 12.631 25.934 1.00 0.00 O -HETATM 467 H1 HOH A 156 28.619 13.280 25.498 1.00 0.00 H -HETATM 468 H2 HOH A 156 27.758 12.065 25.227 1.00 0.00 H -HETATM 469 O HOH A 157 2.500 24.115 26.076 1.00 0.00 O -HETATM 470 H1 HOH A 157 2.877 23.242 25.969 1.00 0.00 H -HETATM 471 H2 HOH A 157 3.252 24.683 26.242 1.00 0.00 H -HETATM 472 O HOH A 158 17.971 14.792 17.746 1.00 0.00 O -HETATM 473 H1 HOH A 158 17.473 15.582 17.537 1.00 0.00 H -HETATM 474 H2 HOH A 158 17.332 14.082 17.687 1.00 0.00 H -HETATM 475 O HOH A 159 14.782 4.320 14.200 1.00 0.00 O -HETATM 476 H1 HOH A 159 14.584 4.691 15.060 1.00 0.00 H -HETATM 477 H2 HOH A 159 14.646 3.378 14.309 1.00 0.00 H -HETATM 478 O HOH A 160 14.964 19.485 26.801 1.00 0.00 O -HETATM 479 H1 HOH A 160 14.376 19.740 27.513 1.00 0.00 H -HETATM 480 H2 HOH A 160 14.661 19.991 26.047 1.00 0.00 H -HETATM 481 O HOH A 161 25.658 18.791 8.540 1.00 0.00 O -HETATM 482 H1 HOH A 161 26.144 19.328 9.166 1.00 0.00 H -HETATM 483 H2 HOH A 161 26.265 18.090 8.303 1.00 0.00 H -HETATM 484 O HOH A 162 10.442 31.020 22.020 1.00 0.00 O -HETATM 485 H1 HOH A 162 9.570 30.638 21.915 1.00 0.00 H -HETATM 486 H2 HOH A 162 10.966 30.615 21.329 1.00 0.00 H -HETATM 487 O HOH A 163 12.650 8.581 9.765 1.00 0.00 O -HETATM 488 H1 HOH A 163 11.896 8.224 10.235 1.00 0.00 H -HETATM 489 H2 HOH A 163 13.366 8.549 10.401 1.00 0.00 H -HETATM 490 O HOH A 164 14.137 8.050 11.844 1.00 0.00 O -HETATM 491 H1 HOH A 164 15.053 8.283 11.693 1.00 0.00 H -HETATM 492 H2 HOH A 164 13.830 8.688 12.488 1.00 0.00 H -HETATM 493 O HOH A 165 8.039 6.192 28.571 1.00 0.00 O -HETATM 494 H1 HOH A 165 8.473 7.025 28.388 1.00 0.00 H -HETATM 495 H2 HOH A 165 8.649 5.724 29.141 1.00 0.00 H -HETATM 496 O HOH A 166 29.264 5.967 24.964 1.00 0.00 O -HETATM 497 H1 HOH A 166 29.803 6.694 24.652 1.00 0.00 H -HETATM 498 H2 HOH A 166 29.504 5.231 24.401 1.00 0.00 H -HETATM 499 O HOH A 167 19.067 24.676 28.639 1.00 0.00 O -HETATM 500 H1 HOH A 167 18.428 24.009 28.890 1.00 0.00 H -HETATM 501 H2 HOH A 167 19.340 24.427 27.756 1.00 0.00 H -HETATM 502 O HOH A 168 6.872 30.072 27.251 1.00 0.00 O -HETATM 503 H1 HOH A 168 7.001 30.861 27.777 1.00 0.00 H -HETATM 504 H2 HOH A 168 6.317 30.355 26.525 1.00 0.00 H -HETATM 505 O HOH A 169 20.644 14.699 11.197 1.00 0.00 O -HETATM 506 H1 HOH A 169 21.519 14.670 10.807 1.00 0.00 H -HETATM 507 H2 HOH A 169 20.137 15.253 10.604 1.00 0.00 H -HETATM 508 O HOH A 170 15.899 15.565 27.380 1.00 0.00 O -HETATM 509 H1 HOH A 170 15.644 14.646 27.297 1.00 0.00 H -HETATM 510 H2 HOH A 170 16.836 15.537 27.574 1.00 0.00 H -HETATM 511 O HOH A 171 13.721 20.324 16.979 1.00 0.00 O -HETATM 512 H1 HOH A 171 13.651 21.264 16.808 1.00 0.00 H -HETATM 513 H2 HOH A 171 14.112 20.267 17.851 1.00 0.00 H -HETATM 514 O HOH A 172 18.494 12.190 22.128 1.00 0.00 O -HETATM 515 H1 HOH A 172 19.354 12.294 22.536 1.00 0.00 H -HETATM 516 H2 HOH A 172 18.658 11.642 21.361 1.00 0.00 H -HETATM 517 O HOH A 173 3.101 27.092 15.589 1.00 0.00 O -HETATM 518 H1 HOH A 173 3.062 27.410 16.491 1.00 0.00 H -HETATM 519 H2 HOH A 173 3.834 27.568 15.198 1.00 0.00 H -HETATM 520 O HOH A 174 17.284 6.649 9.530 1.00 0.00 O -HETATM 521 H1 HOH A 174 17.673 5.987 8.958 1.00 0.00 H -HETATM 522 H2 HOH A 174 18.004 6.930 10.095 1.00 0.00 H -HETATM 523 O HOH A 175 27.063 25.292 23.086 1.00 0.00 O -HETATM 524 H1 HOH A 175 26.784 25.317 22.171 1.00 0.00 H -HETATM 525 H2 HOH A 175 26.854 24.404 23.377 1.00 0.00 H -HETATM 526 O HOH A 176 13.149 27.667 5.054 1.00 0.00 O -HETATM 527 H1 HOH A 176 13.611 27.317 5.815 1.00 0.00 H -HETATM 528 H2 HOH A 176 13.590 28.495 4.865 1.00 0.00 H -HETATM 529 O HOH A 177 23.600 7.457 10.788 1.00 0.00 O -HETATM 530 H1 HOH A 177 22.688 7.228 10.608 1.00 0.00 H -HETATM 531 H2 HOH A 177 24.102 6.979 10.128 1.00 0.00 H -HETATM 532 O HOH A 178 16.885 13.196 24.183 1.00 0.00 O -HETATM 533 H1 HOH A 178 17.127 12.808 25.024 1.00 0.00 H -HETATM 534 H2 HOH A 178 17.278 12.617 23.530 1.00 0.00 H -HETATM 535 O HOH A 179 9.598 0.738 18.482 1.00 0.00 O -HETATM 536 H1 HOH A 179 9.523 1.625 18.834 1.00 0.00 H -HETATM 537 H2 HOH A 179 9.293 0.812 17.578 1.00 0.00 H -HETATM 538 O HOH A 180 17.922 16.516 0.289 1.00 0.00 O -HETATM 539 H1 HOH A 180 18.704 16.764 -0.204 1.00 0.00 H -HETATM 540 H2 HOH A 180 17.967 15.561 0.345 1.00 0.00 H -HETATM 541 O HOH A 181 4.093 13.352 14.287 1.00 0.00 O -HETATM 542 H1 HOH A 181 4.735 14.039 14.108 1.00 0.00 H -HETATM 543 H2 HOH A 181 3.906 12.968 13.430 1.00 0.00 H -HETATM 544 O HOH A 182 0.435 2.070 8.391 1.00 0.00 O -HETATM 545 H1 HOH A 182 0.123 2.945 8.624 1.00 0.00 H -HETATM 546 H2 HOH A 182 0.649 2.132 7.460 1.00 0.00 H -HETATM 547 O HOH A 183 23.909 18.234 23.168 1.00 0.00 O -HETATM 548 H1 HOH A 183 24.715 17.767 22.947 1.00 0.00 H -HETATM 549 H2 HOH A 183 24.023 19.104 22.785 1.00 0.00 H -HETATM 550 O HOH A 184 8.817 15.373 7.676 1.00 0.00 O -HETATM 551 H1 HOH A 184 8.416 14.507 7.752 1.00 0.00 H -HETATM 552 H2 HOH A 184 9.571 15.342 8.264 1.00 0.00 H -HETATM 553 O HOH A 185 5.089 27.960 28.227 1.00 0.00 O -HETATM 554 H1 HOH A 185 5.448 27.544 29.011 1.00 0.00 H -HETATM 555 H2 HOH A 185 5.666 28.706 28.065 1.00 0.00 H -HETATM 556 O HOH A 186 15.915 8.633 8.343 1.00 0.00 O -HETATM 557 H1 HOH A 186 16.631 9.068 7.880 1.00 0.00 H -HETATM 558 H2 HOH A 186 16.317 7.857 8.734 1.00 0.00 H -HETATM 559 O HOH A 187 5.320 30.638 19.741 1.00 0.00 O -HETATM 560 H1 HOH A 187 4.854 29.903 20.141 1.00 0.00 H -HETATM 561 H2 HOH A 187 6.226 30.338 19.670 1.00 0.00 H -HETATM 562 O HOH A 188 18.717 27.750 14.371 1.00 0.00 O -HETATM 563 H1 HOH A 188 18.682 27.855 13.421 1.00 0.00 H -HETATM 564 H2 HOH A 188 18.517 28.620 14.716 1.00 0.00 H -HETATM 565 O HOH A 189 18.416 18.610 4.850 1.00 0.00 O -HETATM 566 H1 HOH A 189 18.139 18.372 3.965 1.00 0.00 H -HETATM 567 H2 HOH A 189 18.986 19.369 4.728 1.00 0.00 H -HETATM 568 O HOH A 190 14.038 12.656 9.712 1.00 0.00 O -HETATM 569 H1 HOH A 190 14.642 11.913 9.735 1.00 0.00 H -HETATM 570 H2 HOH A 190 13.992 12.956 10.619 1.00 0.00 H -HETATM 571 O HOH A 191 9.783 4.575 30.062 1.00 0.00 O -HETATM 572 H1 HOH A 191 10.574 4.614 29.525 1.00 0.00 H -HETATM 573 H2 HOH A 191 9.482 3.670 29.981 1.00 0.00 H -HETATM 574 O HOH A 192 1.310 8.521 21.757 1.00 0.00 O -HETATM 575 H1 HOH A 192 1.005 9.164 21.117 1.00 0.00 H -HETATM 576 H2 HOH A 192 2.247 8.696 21.847 1.00 0.00 H -HETATM 577 O HOH A 193 18.511 9.397 29.299 1.00 0.00 O -HETATM 578 H1 HOH A 193 17.578 9.508 29.482 1.00 0.00 H -HETATM 579 H2 HOH A 193 18.614 8.460 29.138 1.00 0.00 H -HETATM 580 O HOH A 194 17.929 28.724 22.604 1.00 0.00 O -HETATM 581 H1 HOH A 194 16.977 28.790 22.682 1.00 0.00 H -HETATM 582 H2 HOH A 194 18.162 27.973 23.149 1.00 0.00 H -HETATM 583 O HOH A 195 14.271 7.789 1.674 1.00 0.00 O -HETATM 584 H1 HOH A 195 14.907 7.121 1.930 1.00 0.00 H -HETATM 585 H2 HOH A 195 14.769 8.607 1.675 1.00 0.00 H -HETATM 586 O HOH A 196 9.217 21.592 26.130 1.00 0.00 O -HETATM 587 H1 HOH A 196 8.909 21.536 25.225 1.00 0.00 H -HETATM 588 H2 HOH A 196 10.028 21.085 26.138 1.00 0.00 H -HETATM 589 O HOH A 197 25.555 8.440 22.191 1.00 0.00 O -HETATM 590 H1 HOH A 197 26.421 8.227 22.539 1.00 0.00 H -HETATM 591 H2 HOH A 197 25.222 7.609 21.852 1.00 0.00 H -HETATM 592 O HOH A 198 28.745 15.455 21.910 1.00 0.00 O -HETATM 593 H1 HOH A 198 28.627 14.518 22.066 1.00 0.00 H -HETATM 594 H2 HOH A 198 29.090 15.508 21.018 1.00 0.00 H -HETATM 595 O HOH A 199 20.705 19.613 0.661 1.00 0.00 O -HETATM 596 H1 HOH A 199 21.253 19.698 1.441 1.00 0.00 H -HETATM 597 H2 HOH A 199 19.816 19.785 0.973 1.00 0.00 H -HETATM 598 O HOH A 200 1.805 10.603 20.078 1.00 0.00 O -HETATM 599 H1 HOH A 200 1.946 10.712 19.137 1.00 0.00 H -HETATM 600 H2 HOH A 200 2.387 11.247 20.483 1.00 0.00 H -HETATM 601 O HOH A 201 15.721 8.714 22.469 1.00 0.00 O -HETATM 602 H1 HOH A 201 15.585 9.651 22.324 1.00 0.00 H -HETATM 603 H2 HOH A 201 16.656 8.581 22.317 1.00 0.00 H -HETATM 604 O HOH A 202 11.333 23.452 13.019 1.00 0.00 O -HETATM 605 H1 HOH A 202 10.593 23.649 12.445 1.00 0.00 H -HETATM 606 H2 HOH A 202 11.981 23.043 12.445 1.00 0.00 H -HETATM 607 O HOH A 203 22.847 8.975 22.819 1.00 0.00 O -HETATM 608 H1 HOH A 203 23.007 9.227 23.729 1.00 0.00 H -HETATM 609 H2 HOH A 203 23.703 8.697 22.493 1.00 0.00 H -HETATM 610 O HOH A 204 8.980 29.674 9.282 1.00 0.00 O -HETATM 611 H1 HOH A 204 9.782 29.191 9.083 1.00 0.00 H -HETATM 612 H2 HOH A 204 8.305 29.246 8.754 1.00 0.00 H -HETATM 613 O HOH A 205 17.884 25.085 11.443 1.00 0.00 O -HETATM 614 H1 HOH A 205 17.692 24.942 10.516 1.00 0.00 H -HETATM 615 H2 HOH A 205 18.151 26.003 11.494 1.00 0.00 H -HETATM 616 O HOH A 206 6.168 17.726 30.619 1.00 0.00 O -HETATM 617 H1 HOH A 206 6.297 18.199 29.797 1.00 0.00 H -HETATM 618 H2 HOH A 206 5.276 17.947 30.885 1.00 0.00 H -HETATM 619 O HOH A 207 5.666 25.416 22.633 1.00 0.00 O -HETATM 620 H1 HOH A 207 5.416 24.493 22.599 1.00 0.00 H -HETATM 621 H2 HOH A 207 6.271 25.528 21.900 1.00 0.00 H -HETATM 622 O HOH A 208 12.461 19.564 20.482 1.00 0.00 O -HETATM 623 H1 HOH A 208 12.183 18.888 19.863 1.00 0.00 H -HETATM 624 H2 HOH A 208 12.062 20.369 20.153 1.00 0.00 H -HETATM 625 O HOH A 209 1.448 10.313 13.487 1.00 0.00 O -HETATM 626 H1 HOH A 209 1.236 10.079 14.390 1.00 0.00 H -HETATM 627 H2 HOH A 209 2.360 10.044 13.378 1.00 0.00 H -HETATM 628 O HOH A 210 18.388 8.154 21.917 1.00 0.00 O -HETATM 629 H1 HOH A 210 19.164 8.564 21.534 1.00 0.00 H -HETATM 630 H2 HOH A 210 18.668 7.876 22.788 1.00 0.00 H -HETATM 631 O HOH A 211 18.559 4.967 7.825 1.00 0.00 O -HETATM 632 H1 HOH A 211 18.210 4.940 6.934 1.00 0.00 H -HETATM 633 H2 HOH A 211 19.473 5.230 7.717 1.00 0.00 H -HETATM 634 O HOH A 212 7.031 4.128 13.174 1.00 0.00 O -HETATM 635 H1 HOH A 212 6.862 4.747 12.464 1.00 0.00 H -HETATM 636 H2 HOH A 212 6.221 4.120 13.684 1.00 0.00 H -HETATM 637 O HOH A 213 19.981 15.947 23.842 1.00 0.00 O -HETATM 638 H1 HOH A 213 20.602 15.996 23.115 1.00 0.00 H -HETATM 639 H2 HOH A 213 19.124 15.874 23.422 1.00 0.00 H -HETATM 640 O HOH A 214 13.382 3.151 22.896 1.00 0.00 O -HETATM 641 H1 HOH A 214 13.799 3.486 23.690 1.00 0.00 H -HETATM 642 H2 HOH A 214 13.454 3.867 22.266 1.00 0.00 H -HETATM 643 O HOH A 215 11.381 25.841 8.025 1.00 0.00 O -HETATM 644 H1 HOH A 215 11.988 25.147 7.769 1.00 0.00 H -HETATM 645 H2 HOH A 215 10.720 25.850 7.332 1.00 0.00 H -HETATM 646 O HOH A 216 18.209 0.054 30.063 1.00 0.00 O -HETATM 647 H1 HOH A 216 18.720 0.298 29.291 1.00 0.00 H -HETATM 648 H2 HOH A 216 18.861 -0.073 30.752 1.00 0.00 H -HETATM 649 O HOH A 217 8.182 23.213 18.878 1.00 0.00 O -HETATM 650 H1 HOH A 217 8.991 23.080 18.385 1.00 0.00 H -HETATM 651 H2 HOH A 217 7.553 23.526 18.228 1.00 0.00 H -HETATM 652 O HOH A 218 12.901 14.163 25.943 1.00 0.00 O -HETATM 653 H1 HOH A 218 12.596 14.862 26.521 1.00 0.00 H -HETATM 654 H2 HOH A 218 12.275 13.451 26.077 1.00 0.00 H -HETATM 655 O HOH A 219 7.799 16.317 3.797 1.00 0.00 O -HETATM 656 H1 HOH A 219 7.913 15.369 3.724 1.00 0.00 H -HETATM 657 H2 HOH A 219 8.533 16.605 4.340 1.00 0.00 H -HETATM 658 O HOH A 220 5.489 18.399 18.760 1.00 0.00 O -HETATM 659 H1 HOH A 220 4.658 18.852 18.616 1.00 0.00 H -HETATM 660 H2 HOH A 220 5.880 18.332 17.888 1.00 0.00 H -HETATM 661 O HOH A 221 16.560 17.050 17.630 1.00 0.00 O -HETATM 662 H1 HOH A 221 16.023 17.049 16.837 1.00 0.00 H -HETATM 663 H2 HOH A 221 16.844 17.959 17.726 1.00 0.00 H -HETATM 664 O HOH A 222 15.823 15.931 12.305 1.00 0.00 O -HETATM 665 H1 HOH A 222 15.125 16.582 12.375 1.00 0.00 H -HETATM 666 H2 HOH A 222 16.538 16.288 12.831 1.00 0.00 H -HETATM 667 O HOH A 223 19.474 22.790 19.637 1.00 0.00 O -HETATM 668 H1 HOH A 223 18.540 22.987 19.568 1.00 0.00 H -HETATM 669 H2 HOH A 223 19.573 21.940 19.208 1.00 0.00 H -HETATM 670 O HOH A 224 18.565 13.143 28.790 1.00 0.00 O -HETATM 671 H1 HOH A 224 18.285 13.243 29.700 1.00 0.00 H -HETATM 672 H2 HOH A 224 18.365 13.986 28.383 1.00 0.00 H -HETATM 673 O HOH A 225 29.799 30.062 4.683 1.00 0.00 O -HETATM 674 H1 HOH A 225 29.761 29.586 5.512 1.00 0.00 H -HETATM 675 H2 HOH A 225 30.734 30.188 4.520 1.00 0.00 H -HETATM 676 O HOH A 226 27.276 11.035 23.916 1.00 0.00 O -HETATM 677 H1 HOH A 226 26.477 11.357 23.499 1.00 0.00 H -HETATM 678 H2 HOH A 226 27.343 10.122 23.635 1.00 0.00 H -HETATM 679 O HOH A 227 3.886 6.587 17.656 1.00 0.00 O -HETATM 680 H1 HOH A 227 4.485 7.289 17.911 1.00 0.00 H -HETATM 681 H2 HOH A 227 3.995 5.921 18.335 1.00 0.00 H -HETATM 682 O HOH A 228 27.572 10.279 9.631 1.00 0.00 O -HETATM 683 H1 HOH A 228 26.880 9.791 10.078 1.00 0.00 H -HETATM 684 H2 HOH A 228 28.029 10.743 10.332 1.00 0.00 H -HETATM 685 O HOH A 229 1.207 13.159 7.355 1.00 0.00 O -HETATM 686 H1 HOH A 229 1.210 12.266 7.699 1.00 0.00 H -HETATM 687 H2 HOH A 229 0.848 13.074 6.472 1.00 0.00 H -HETATM 688 O HOH A 230 9.198 18.897 23.994 1.00 0.00 O -HETATM 689 H1 HOH A 230 9.208 18.295 24.739 1.00 0.00 H -HETATM 690 H2 HOH A 230 10.043 18.761 23.565 1.00 0.00 H -HETATM 691 O HOH A 231 13.790 21.965 25.349 1.00 0.00 O -HETATM 692 H1 HOH A 231 13.354 22.212 24.534 1.00 0.00 H -HETATM 693 H2 HOH A 231 14.117 22.790 25.707 1.00 0.00 H -HETATM 694 O HOH A 232 27.596 25.943 17.340 1.00 0.00 O -HETATM 695 H1 HOH A 232 27.530 26.893 17.433 1.00 0.00 H -HETATM 696 H2 HOH A 232 27.203 25.758 16.487 1.00 0.00 H -HETATM 697 O HOH A 233 25.603 2.113 29.681 1.00 0.00 O -HETATM 698 H1 HOH A 233 25.810 2.246 30.606 1.00 0.00 H -HETATM 699 H2 HOH A 233 26.249 1.473 29.380 1.00 0.00 H -HETATM 700 O HOH A 234 7.149 13.129 19.704 1.00 0.00 O -HETATM 701 H1 HOH A 234 6.950 13.982 20.090 1.00 0.00 H -HETATM 702 H2 HOH A 234 7.669 12.679 20.369 1.00 0.00 H -HETATM 703 O HOH A 235 8.089 10.285 14.209 1.00 0.00 O -HETATM 704 H1 HOH A 235 8.654 10.121 13.454 1.00 0.00 H -HETATM 705 H2 HOH A 235 8.098 11.237 14.313 1.00 0.00 H -HETATM 706 O HOH A 236 2.832 29.192 26.990 1.00 0.00 O -HETATM 707 H1 HOH A 236 2.406 29.674 27.698 1.00 0.00 H -HETATM 708 H2 HOH A 236 3.501 28.664 27.427 1.00 0.00 H -HETATM 709 O HOH A 237 16.477 18.005 23.695 1.00 0.00 O -HETATM 710 H1 HOH A 237 15.731 17.761 24.242 1.00 0.00 H -HETATM 711 H2 HOH A 237 16.929 17.178 23.523 1.00 0.00 H -HETATM 712 O HOH A 238 4.620 22.421 17.629 1.00 0.00 O -HETATM 713 H1 HOH A 238 5.187 23.163 17.417 1.00 0.00 H -HETATM 714 H2 HOH A 238 5.170 21.650 17.486 1.00 0.00 H -HETATM 715 O HOH A 239 4.936 4.003 14.658 1.00 0.00 O -HETATM 716 H1 HOH A 239 4.095 3.575 14.495 1.00 0.00 H -HETATM 717 H2 HOH A 239 4.706 4.901 14.896 1.00 0.00 H -HETATM 718 O HOH A 240 6.259 5.023 26.571 1.00 0.00 O -HETATM 719 H1 HOH A 240 6.679 4.176 26.725 1.00 0.00 H -HETATM 720 H2 HOH A 240 6.788 5.647 27.068 1.00 0.00 H -HETATM 721 O HOH A 241 24.657 16.349 29.983 1.00 0.00 O -HETATM 722 H1 HOH A 241 25.469 15.905 29.740 1.00 0.00 H -HETATM 723 H2 HOH A 241 24.706 17.198 29.544 1.00 0.00 H -HETATM 724 O HOH A 242 21.856 4.696 2.243 1.00 0.00 O -HETATM 725 H1 HOH A 242 21.329 5.295 2.771 1.00 0.00 H -HETATM 726 H2 HOH A 242 22.146 4.024 2.859 1.00 0.00 H -HETATM 727 O HOH A 243 11.459 28.444 8.619 1.00 0.00 O -HETATM 728 H1 HOH A 243 12.341 28.565 8.970 1.00 0.00 H -HETATM 729 H2 HOH A 243 11.460 27.552 8.271 1.00 0.00 H -HETATM 730 O HOH A 244 25.290 13.198 9.632 1.00 0.00 O -HETATM 731 H1 HOH A 244 25.971 13.626 10.150 1.00 0.00 H -HETATM 732 H2 HOH A 244 25.601 13.260 8.728 1.00 0.00 H -HETATM 733 O HOH A 245 12.474 4.750 2.281 1.00 0.00 O -HETATM 734 H1 HOH A 245 12.874 4.123 2.884 1.00 0.00 H -HETATM 735 H2 HOH A 245 12.247 5.500 2.830 1.00 0.00 H -HETATM 736 O HOH A 246 10.894 2.482 27.821 1.00 0.00 O -HETATM 737 H1 HOH A 246 11.313 3.343 27.847 1.00 0.00 H -HETATM 738 H2 HOH A 246 10.584 2.339 28.716 1.00 0.00 H -HETATM 739 O HOH A 247 16.166 0.228 2.711 1.00 0.00 O -HETATM 740 H1 HOH A 247 16.627 -0.531 2.354 1.00 0.00 H -HETATM 741 H2 HOH A 247 15.425 0.358 2.119 1.00 0.00 H -HETATM 742 O HOH A 248 29.222 0.503 25.829 1.00 0.00 O -HETATM 743 H1 HOH A 248 28.416 0.752 25.378 1.00 0.00 H -HETATM 744 H2 HOH A 248 29.425 -0.370 25.493 1.00 0.00 H -HETATM 745 O HOH A 249 20.250 19.545 21.156 1.00 0.00 O -HETATM 746 H1 HOH A 249 20.066 20.124 21.895 1.00 0.00 H -HETATM 747 H2 HOH A 249 19.728 18.761 21.329 1.00 0.00 H -HETATM 748 O HOH A 250 17.389 4.254 13.646 1.00 0.00 O -HETATM 749 H1 HOH A 250 17.589 3.707 12.886 1.00 0.00 H -HETATM 750 H2 HOH A 250 16.433 4.252 13.698 1.00 0.00 H -HETATM 751 O HOH A 251 23.272 27.569 17.305 1.00 0.00 O -HETATM 752 H1 HOH A 251 22.501 27.732 16.761 1.00 0.00 H -HETATM 753 H2 HOH A 251 23.596 28.442 17.528 1.00 0.00 H -HETATM 754 O HOH A 252 14.584 9.151 19.041 1.00 0.00 O -HETATM 755 H1 HOH A 252 15.429 9.549 19.247 1.00 0.00 H -HETATM 756 H2 HOH A 252 14.755 8.611 18.269 1.00 0.00 H -HETATM 757 O HOH A 253 27.115 20.355 10.497 1.00 0.00 O -HETATM 758 H1 HOH A 253 26.491 20.983 10.861 1.00 0.00 H -HETATM 759 H2 HOH A 253 27.966 20.640 10.832 1.00 0.00 H -HETATM 760 O HOH A 254 25.304 2.375 21.572 1.00 0.00 O -HETATM 761 H1 HOH A 254 25.509 2.827 20.754 1.00 0.00 H -HETATM 762 H2 HOH A 254 26.095 2.469 22.103 1.00 0.00 H -HETATM 763 O HOH A 255 11.196 14.073 4.313 1.00 0.00 O -HETATM 764 H1 HOH A 255 11.623 14.799 4.767 1.00 0.00 H -HETATM 765 H2 HOH A 255 11.428 13.299 4.826 1.00 0.00 H -HETATM 766 O HOH A 256 11.380 19.884 6.564 1.00 0.00 O -HETATM 767 H1 HOH A 256 10.608 19.798 6.004 1.00 0.00 H -HETATM 768 H2 HOH A 256 11.702 20.769 6.394 1.00 0.00 H -HETATM 769 O HOH A 257 3.142 7.945 9.005 1.00 0.00 O -HETATM 770 H1 HOH A 257 3.146 8.583 8.291 1.00 0.00 H -HETATM 771 H2 HOH A 257 2.445 8.244 9.589 1.00 0.00 H -HETATM 772 O HOH A 258 26.981 15.118 29.718 1.00 0.00 O -HETATM 773 H1 HOH A 258 26.992 14.683 30.570 1.00 0.00 H -HETATM 774 H2 HOH A 258 27.647 15.801 29.788 1.00 0.00 H -HETATM 775 O HOH A 259 25.623 16.451 3.986 1.00 0.00 O -HETATM 776 H1 HOH A 259 26.364 16.317 3.396 1.00 0.00 H -HETATM 777 H2 HOH A 259 24.868 16.545 3.406 1.00 0.00 H -HETATM 778 O HOH A 260 12.596 15.932 5.887 1.00 0.00 O -HETATM 779 H1 HOH A 260 13.035 15.536 6.639 1.00 0.00 H -HETATM 780 H2 HOH A 260 12.903 16.839 5.880 1.00 0.00 H -HETATM 781 O HOH A 261 27.513 18.129 1.336 1.00 0.00 O -HETATM 782 H1 HOH A 261 27.720 17.350 1.852 1.00 0.00 H -HETATM 783 H2 HOH A 261 26.629 18.372 1.612 1.00 0.00 H -HETATM 784 O HOH A 262 2.976 27.068 10.447 1.00 0.00 O -HETATM 785 H1 HOH A 262 2.609 26.540 11.155 1.00 0.00 H -HETATM 786 H2 HOH A 262 2.531 27.912 10.521 1.00 0.00 H -HETATM 787 O HOH A 263 27.588 28.544 17.673 1.00 0.00 O -HETATM 788 H1 HOH A 263 27.266 29.260 18.219 1.00 0.00 H -HETATM 789 H2 HOH A 263 28.432 28.853 17.344 1.00 0.00 H -HETATM 790 O HOH A 264 19.280 28.508 26.750 1.00 0.00 O -HETATM 791 H1 HOH A 264 19.334 29.409 26.433 1.00 0.00 H -HETATM 792 H2 HOH A 264 20.188 28.262 26.929 1.00 0.00 H -HETATM 793 O HOH A 265 20.185 27.280 4.975 1.00 0.00 O -HETATM 794 H1 HOH A 265 20.427 28.206 4.983 1.00 0.00 H -HETATM 795 H2 HOH A 265 20.184 27.025 5.898 1.00 0.00 H -HETATM 796 O HOH A 266 23.757 9.105 17.036 1.00 0.00 O -HETATM 797 H1 HOH A 266 24.501 9.605 16.701 1.00 0.00 H -HETATM 798 H2 HOH A 266 23.003 9.679 16.902 1.00 0.00 H -HETATM 799 O HOH A 267 7.418 25.940 1.876 1.00 0.00 O -HETATM 800 H1 HOH A 267 8.290 25.882 1.485 1.00 0.00 H -HETATM 801 H2 HOH A 267 7.489 26.648 2.516 1.00 0.00 H -HETATM 802 O HOH A 268 19.363 16.779 6.564 1.00 0.00 O -HETATM 803 H1 HOH A 268 19.113 15.877 6.363 1.00 0.00 H -HETATM 804 H2 HOH A 268 19.028 17.291 5.829 1.00 0.00 H -HETATM 805 O HOH A 269 14.606 16.857 3.194 1.00 0.00 O -HETATM 806 H1 HOH A 269 14.021 16.196 2.824 1.00 0.00 H -HETATM 807 H2 HOH A 269 14.098 17.668 3.169 1.00 0.00 H -HETATM 808 O HOH A 270 8.260 11.923 21.865 1.00 0.00 O -HETATM 809 H1 HOH A 270 8.943 11.304 21.605 1.00 0.00 H -HETATM 810 H2 HOH A 270 8.646 12.416 22.590 1.00 0.00 H -HETATM 811 O HOH A 271 7.244 21.966 4.696 1.00 0.00 O -HETATM 812 H1 HOH A 271 6.940 21.059 4.745 1.00 0.00 H -HETATM 813 H2 HOH A 271 6.449 22.491 4.787 1.00 0.00 H -HETATM 814 O HOH A 272 24.644 22.672 1.841 1.00 0.00 O -HETATM 815 H1 HOH A 272 24.003 22.676 2.551 1.00 0.00 H -HETATM 816 H2 HOH A 272 25.480 22.494 2.272 1.00 0.00 H -HETATM 817 O HOH A 273 9.876 13.262 10.687 1.00 0.00 O -HETATM 818 H1 HOH A 273 10.270 13.717 9.942 1.00 0.00 H -HETATM 819 H2 HOH A 273 10.411 13.522 11.437 1.00 0.00 H -HETATM 820 O HOH A 274 19.028 6.879 28.968 1.00 0.00 O -HETATM 821 H1 HOH A 274 18.304 6.287 28.767 1.00 0.00 H -HETATM 822 H2 HOH A 274 19.606 6.369 29.536 1.00 0.00 H -HETATM 823 O HOH A 275 3.714 25.668 30.266 1.00 0.00 O -HETATM 824 H1 HOH A 275 4.594 26.044 30.237 1.00 0.00 H -HETATM 825 H2 HOH A 275 3.806 24.810 29.852 1.00 0.00 H -HETATM 826 O HOH A 276 19.625 23.980 26.055 1.00 0.00 O -HETATM 827 H1 HOH A 276 19.444 24.762 25.534 1.00 0.00 H -HETATM 828 H2 HOH A 276 18.912 23.379 25.841 1.00 0.00 H -HETATM 829 O HOH A 277 3.672 23.090 29.365 1.00 0.00 O -HETATM 830 H1 HOH A 277 3.802 22.276 29.851 1.00 0.00 H -HETATM 831 H2 HOH A 277 2.825 22.980 28.934 1.00 0.00 H -HETATM 832 O HOH A 278 25.084 9.794 30.435 1.00 0.00 O -HETATM 833 H1 HOH A 278 24.270 10.168 30.098 1.00 0.00 H -HETATM 834 H2 HOH A 278 24.801 9.116 31.048 1.00 0.00 H -HETATM 835 O HOH A 279 9.011 29.681 1.283 1.00 0.00 O -HETATM 836 H1 HOH A 279 8.084 29.922 1.288 1.00 0.00 H -HETATM 837 H2 HOH A 279 9.272 29.756 0.365 1.00 0.00 H -HETATM 838 O HOH A 280 20.688 12.615 23.753 1.00 0.00 O -HETATM 839 H1 HOH A 280 20.738 11.738 24.135 1.00 0.00 H -HETATM 840 H2 HOH A 280 20.239 13.140 24.415 1.00 0.00 H -HETATM 841 O HOH A 281 23.354 1.286 19.709 1.00 0.00 O -HETATM 842 H1 HOH A 281 23.062 2.039 19.194 1.00 0.00 H -HETATM 843 H2 HOH A 281 23.832 1.670 20.444 1.00 0.00 H -HETATM 844 O HOH A 282 4.230 10.122 12.876 1.00 0.00 O -HETATM 845 H1 HOH A 282 4.642 9.631 12.164 1.00 0.00 H -HETATM 846 H2 HOH A 282 4.717 9.863 13.659 1.00 0.00 H -HETATM 847 O HOH A 283 3.159 17.836 6.347 1.00 0.00 O -HETATM 848 H1 HOH A 283 3.636 17.211 5.802 1.00 0.00 H -HETATM 849 H2 HOH A 283 3.839 18.278 6.857 1.00 0.00 H -HETATM 850 O HOH A 284 25.155 28.770 22.036 1.00 0.00 O -HETATM 851 H1 HOH A 284 25.911 28.429 21.559 1.00 0.00 H -HETATM 852 H2 HOH A 284 24.596 28.006 22.177 1.00 0.00 H -HETATM 853 O HOH A 285 21.890 29.035 10.695 1.00 0.00 O -HETATM 854 H1 HOH A 285 21.247 28.738 10.051 1.00 0.00 H -HETATM 855 H2 HOH A 285 22.032 28.275 11.260 1.00 0.00 H -HETATM 856 O HOH A 286 20.602 1.653 10.192 1.00 0.00 O -HETATM 857 H1 HOH A 286 21.293 1.501 9.547 1.00 0.00 H -HETATM 858 H2 HOH A 286 19.822 1.838 9.670 1.00 0.00 H -HETATM 859 O HOH A 287 29.912 22.394 19.754 1.00 0.00 O -HETATM 860 H1 HOH A 287 29.651 22.298 20.670 1.00 0.00 H -HETATM 861 H2 HOH A 287 29.225 22.934 19.364 1.00 0.00 H -HETATM 862 O HOH A 288 0.286 26.715 15.433 1.00 0.00 O -HETATM 863 H1 HOH A 288 1.243 26.732 15.461 1.00 0.00 H -HETATM 864 H2 HOH A 288 0.072 26.785 14.503 1.00 0.00 H -HETATM 865 O HOH A 289 10.763 4.852 21.000 1.00 0.00 O -HETATM 866 H1 HOH A 289 11.679 4.757 20.739 1.00 0.00 H -HETATM 867 H2 HOH A 289 10.684 4.323 21.794 1.00 0.00 H -HETATM 868 O HOH A 290 20.114 0.138 25.597 1.00 0.00 O -HETATM 869 H1 HOH A 290 19.660 0.228 24.759 1.00 0.00 H -HETATM 870 H2 HOH A 290 21.017 -0.072 25.358 1.00 0.00 H -HETATM 871 O HOH A 291 1.842 7.739 5.130 1.00 0.00 O -HETATM 872 H1 HOH A 291 1.183 7.112 5.428 1.00 0.00 H -HETATM 873 H2 HOH A 291 1.360 8.344 4.567 1.00 0.00 H -HETATM 874 O HOH A 292 17.075 25.743 21.159 1.00 0.00 O -HETATM 875 H1 HOH A 292 16.821 25.618 22.073 1.00 0.00 H -HETATM 876 H2 HOH A 292 16.513 26.452 20.848 1.00 0.00 H -HETATM 877 O HOH A 293 16.030 25.698 13.446 1.00 0.00 O -HETATM 878 H1 HOH A 293 16.784 25.587 12.868 1.00 0.00 H -HETATM 879 H2 HOH A 293 16.141 25.025 14.118 1.00 0.00 H -HETATM 880 O HOH A 294 10.476 27.906 4.736 1.00 0.00 O -HETATM 881 H1 HOH A 294 11.370 27.595 4.883 1.00 0.00 H -HETATM 882 H2 HOH A 294 10.565 28.580 4.063 1.00 0.00 H -HETATM 883 O HOH A 295 3.909 2.637 23.257 1.00 0.00 O -HETATM 884 H1 HOH A 295 4.136 2.703 24.184 1.00 0.00 H -HETATM 885 H2 HOH A 295 3.029 2.261 23.252 1.00 0.00 H -HETATM 886 O HOH A 296 12.783 12.768 19.861 1.00 0.00 O -HETATM 887 H1 HOH A 296 12.325 13.214 19.148 1.00 0.00 H -HETATM 888 H2 HOH A 296 12.626 11.838 19.702 1.00 0.00 H -HETATM 889 O HOH A 297 4.615 25.781 26.735 1.00 0.00 O -HETATM 890 H1 HOH A 297 4.662 26.597 27.235 1.00 0.00 H -HETATM 891 H2 HOH A 297 5.240 25.902 26.020 1.00 0.00 H -HETATM 892 O HOH A 298 29.197 9.627 13.119 1.00 0.00 O -HETATM 893 H1 HOH A 298 28.650 10.131 12.517 1.00 0.00 H -HETATM 894 H2 HOH A 298 30.083 9.957 12.971 1.00 0.00 H -HETATM 895 O HOH A 299 23.873 28.903 2.478 1.00 0.00 O -HETATM 896 H1 HOH A 299 23.070 28.491 2.158 1.00 0.00 H -HETATM 897 H2 HOH A 299 24.559 28.574 1.898 1.00 0.00 H -HETATM 898 O HOH A 300 29.465 7.633 17.380 1.00 0.00 O -HETATM 899 H1 HOH A 300 29.134 7.716 16.486 1.00 0.00 H -HETATM 900 H2 HOH A 300 30.377 7.362 17.274 1.00 0.00 H -HETATM 901 O HOH A 301 1.002 22.736 2.183 1.00 0.00 O -HETATM 902 H1 HOH A 301 1.816 23.226 2.066 1.00 0.00 H -HETATM 903 H2 HOH A 301 0.343 23.248 1.715 1.00 0.00 H -HETATM 904 O HOH A 302 15.685 9.900 29.721 1.00 0.00 O -HETATM 905 H1 HOH A 302 15.691 9.831 30.675 1.00 0.00 H -HETATM 906 H2 HOH A 302 15.007 10.549 29.532 1.00 0.00 H -HETATM 907 O HOH A 303 8.597 19.753 12.619 1.00 0.00 O -HETATM 908 H1 HOH A 303 9.060 20.445 12.147 1.00 0.00 H -HETATM 909 H2 HOH A 303 8.947 19.794 13.509 1.00 0.00 H -HETATM 910 O HOH A 304 -0.135 18.841 19.737 1.00 0.00 O -HETATM 911 H1 HOH A 304 0.063 18.294 20.497 1.00 0.00 H -HETATM 912 H2 HOH A 304 0.493 19.561 19.789 1.00 0.00 H -HETATM 913 O HOH A 305 4.880 14.894 27.156 1.00 0.00 O -HETATM 914 H1 HOH A 305 4.982 13.968 26.938 1.00 0.00 H -HETATM 915 H2 HOH A 305 4.021 14.949 27.575 1.00 0.00 H -HETATM 916 O HOH A 306 27.690 23.679 18.887 1.00 0.00 O -HETATM 917 H1 HOH A 306 27.101 24.166 19.464 1.00 0.00 H -HETATM 918 H2 HOH A 306 27.830 24.261 18.140 1.00 0.00 H -HETATM 919 O HOH A 307 17.743 4.080 22.016 1.00 0.00 O -HETATM 920 H1 HOH A 307 17.575 4.744 21.347 1.00 0.00 H -HETATM 921 H2 HOH A 307 18.550 3.651 21.730 1.00 0.00 H -HETATM 922 O HOH A 308 14.974 24.264 26.226 1.00 0.00 O -HETATM 923 H1 HOH A 308 14.437 24.305 27.017 1.00 0.00 H -HETATM 924 H2 HOH A 308 15.429 25.106 26.200 1.00 0.00 H -HETATM 925 O HOH A 309 24.737 6.288 21.046 1.00 0.00 O -HETATM 926 H1 HOH A 309 24.244 6.620 20.295 1.00 0.00 H -HETATM 927 H2 HOH A 309 25.376 5.685 20.666 1.00 0.00 H -HETATM 928 O HOH A 310 21.252 28.349 15.404 1.00 0.00 O -HETATM 929 H1 HOH A 310 20.348 28.105 15.602 1.00 0.00 H -HETATM 930 H2 HOH A 310 21.604 27.598 14.925 1.00 0.00 H -HETATM 931 O HOH A 311 7.975 10.069 0.468 1.00 0.00 O -HETATM 932 H1 HOH A 311 7.759 10.062 -0.464 1.00 0.00 H -HETATM 933 H2 HOH A 311 7.500 10.823 0.819 1.00 0.00 H -HETATM 934 O HOH A 312 17.354 19.826 28.283 1.00 0.00 O -HETATM 935 H1 HOH A 312 16.729 19.930 27.565 1.00 0.00 H -HETATM 936 H2 HOH A 312 16.839 19.453 28.998 1.00 0.00 H -HETATM 937 O HOH A 313 13.608 24.179 7.355 1.00 0.00 O -HETATM 938 H1 HOH A 313 14.018 25.014 7.128 1.00 0.00 H -HETATM 939 H2 HOH A 313 14.094 23.873 8.120 1.00 0.00 H -HETATM 940 O HOH A 314 5.005 8.454 10.845 1.00 0.00 O -HETATM 941 H1 HOH A 314 4.309 8.206 10.236 1.00 0.00 H -HETATM 942 H2 HOH A 314 5.731 8.721 10.283 1.00 0.00 H -HETATM 943 O HOH A 315 23.875 21.618 18.354 1.00 0.00 O -HETATM 944 H1 HOH A 315 24.817 21.446 18.357 1.00 0.00 H -HETATM 945 H2 HOH A 315 23.542 21.139 19.113 1.00 0.00 H -HETATM 946 O HOH A 316 10.143 17.225 0.415 1.00 0.00 O -HETATM 947 H1 HOH A 316 9.497 17.599 1.015 1.00 0.00 H -HETATM 948 H2 HOH A 316 10.608 16.573 0.940 1.00 0.00 H -HETATM 949 O HOH A 317 13.601 5.474 12.088 1.00 0.00 O -HETATM 950 H1 HOH A 317 13.699 6.413 12.244 1.00 0.00 H -HETATM 951 H2 HOH A 317 14.078 5.060 12.807 1.00 0.00 H -HETATM 952 O HOH A 318 26.327 10.753 4.498 1.00 0.00 O -HETATM 953 H1 HOH A 318 25.595 11.338 4.306 1.00 0.00 H -HETATM 954 H2 HOH A 318 26.267 10.594 5.439 1.00 0.00 H -HETATM 955 O HOH A 319 13.136 19.192 2.877 1.00 0.00 O -HETATM 956 H1 HOH A 319 12.279 19.613 2.802 1.00 0.00 H -HETATM 957 H2 HOH A 319 13.676 19.628 2.217 1.00 0.00 H -HETATM 958 O HOH A 320 6.219 2.496 16.392 1.00 0.00 O -HETATM 959 H1 HOH A 320 5.713 3.003 15.756 1.00 0.00 H -HETATM 960 H2 HOH A 320 6.520 3.143 17.029 1.00 0.00 H -HETATM 961 O HOH A 321 12.220 9.338 28.482 1.00 0.00 O -HETATM 962 H1 HOH A 321 12.550 9.394 27.585 1.00 0.00 H -HETATM 963 H2 HOH A 321 11.323 9.017 28.388 1.00 0.00 H -HETATM 964 O HOH A 322 17.617 27.097 28.541 1.00 0.00 O -HETATM 965 H1 HOH A 322 18.166 27.662 27.997 1.00 0.00 H -HETATM 966 H2 HOH A 322 18.176 26.350 28.752 1.00 0.00 H -HETATM 967 O HOH A 323 16.141 6.151 2.555 1.00 0.00 O -HETATM 968 H1 HOH A 323 15.688 5.644 3.228 1.00 0.00 H -HETATM 969 H2 HOH A 323 16.943 6.453 2.981 1.00 0.00 H -HETATM 970 O HOH A 324 29.225 19.222 28.367 1.00 0.00 O -HETATM 971 H1 HOH A 324 29.723 20.036 28.283 1.00 0.00 H -HETATM 972 H2 HOH A 324 28.371 19.423 27.986 1.00 0.00 H -HETATM 973 O HOH A 325 30.528 27.325 12.914 1.00 0.00 O -HETATM 974 H1 HOH A 325 29.718 27.542 12.452 1.00 0.00 H -HETATM 975 H2 HOH A 325 30.834 26.520 12.496 1.00 0.00 H -HETATM 976 O HOH A 326 4.141 15.102 17.263 1.00 0.00 O -HETATM 977 H1 HOH A 326 3.545 15.832 17.095 1.00 0.00 H -HETATM 978 H2 HOH A 326 3.708 14.592 17.948 1.00 0.00 H -HETATM 979 O HOH A 327 6.288 0.889 8.528 1.00 0.00 O -HETATM 980 H1 HOH A 327 5.531 0.319 8.662 1.00 0.00 H -HETATM 981 H2 HOH A 327 6.723 0.915 9.380 1.00 0.00 H -HETATM 982 O HOH A 328 19.357 12.249 7.519 1.00 0.00 O -HETATM 983 H1 HOH A 328 20.260 12.373 7.810 1.00 0.00 H -HETATM 984 H2 HOH A 328 18.824 12.580 8.243 1.00 0.00 H -HETATM 985 O HOH A 329 30.741 22.195 17.146 1.00 0.00 O -HETATM 986 H1 HOH A 329 30.649 23.122 16.927 1.00 0.00 H -HETATM 987 H2 HOH A 329 30.484 22.139 18.067 1.00 0.00 H -HETATM 988 O HOH A 330 6.741 20.764 16.854 1.00 0.00 O -HETATM 989 H1 HOH A 330 6.713 19.907 16.429 1.00 0.00 H -HETATM 990 H2 HOH A 330 7.631 20.832 17.199 1.00 0.00 H -HETATM 991 O HOH A 331 6.552 15.166 23.547 1.00 0.00 O -HETATM 992 H1 HOH A 331 6.929 14.604 24.224 1.00 0.00 H -HETATM 993 H2 HOH A 331 5.609 15.142 23.713 1.00 0.00 H -HETATM 994 O HOH A 332 4.199 15.874 24.775 1.00 0.00 O -HETATM 995 H1 HOH A 332 3.597 16.602 24.929 1.00 0.00 H -HETATM 996 H2 HOH A 332 4.513 15.633 25.647 1.00 0.00 H -HETATM 997 O HOH A 333 22.035 7.774 30.255 1.00 0.00 O -HETATM 998 H1 HOH A 333 22.931 7.732 29.921 1.00 0.00 H -HETATM 999 H2 HOH A 333 21.677 6.901 30.093 1.00 0.00 H -HETATM 1000 O HOH A 334 1.549 18.904 23.439 1.00 0.00 O -HETATM 1001 H1 HOH A 334 2.457 18.680 23.239 1.00 0.00 H -HETATM 1002 H2 HOH A 334 1.034 18.424 22.790 1.00 0.00 H -HETATM 1003 O HOH A 335 30.212 3.087 28.759 1.00 0.00 O -HETATM 1004 H1 HOH A 335 29.663 2.482 29.258 1.00 0.00 H -HETATM 1005 H2 HOH A 335 30.795 3.475 29.411 1.00 0.00 H -HETATM 1006 O HOH A 336 6.626 18.002 23.463 1.00 0.00 O -HETATM 1007 H1 HOH A 336 7.495 18.403 23.457 1.00 0.00 H -HETATM 1008 H2 HOH A 336 6.797 17.061 23.504 1.00 0.00 H -HETATM 1009 O HOH A 337 6.319 14.760 13.446 1.00 0.00 O -HETATM 1010 H1 HOH A 337 6.144 15.676 13.663 1.00 0.00 H -HETATM 1011 H2 HOH A 337 6.718 14.792 12.577 1.00 0.00 H -HETATM 1012 O HOH A 338 16.261 26.867 26.381 1.00 0.00 O -HETATM 1013 H1 HOH A 338 16.772 26.855 27.191 1.00 0.00 H -HETATM 1014 H2 HOH A 338 16.189 27.794 26.157 1.00 0.00 H -HETATM 1015 O HOH A 339 3.603 4.793 27.417 1.00 0.00 O -HETATM 1016 H1 HOH A 339 4.506 5.018 27.194 1.00 0.00 H -HETATM 1017 H2 HOH A 339 3.101 5.582 27.213 1.00 0.00 H -HETATM 1018 O HOH A 340 29.709 22.141 22.539 1.00 0.00 O -HETATM 1019 H1 HOH A 340 30.298 21.617 23.081 1.00 0.00 H -HETATM 1020 H2 HOH A 340 28.857 21.713 22.626 1.00 0.00 H -HETATM 1021 O HOH A 341 29.123 12.778 22.730 1.00 0.00 O -HETATM 1022 H1 HOH A 341 29.490 12.239 22.029 1.00 0.00 H -HETATM 1023 H2 HOH A 341 28.562 12.180 23.224 1.00 0.00 H -HETATM 1024 O HOH A 342 22.262 17.006 3.565 1.00 0.00 O -HETATM 1025 H1 HOH A 342 21.663 16.270 3.694 1.00 0.00 H -HETATM 1026 H2 HOH A 342 22.849 16.718 2.865 1.00 0.00 H -HETATM 1027 O HOH A 343 5.663 30.941 11.583 1.00 0.00 O -HETATM 1028 H1 HOH A 343 4.871 31.127 12.088 1.00 0.00 H -HETATM 1029 H2 HOH A 343 5.574 30.022 11.329 1.00 0.00 H -HETATM 1030 O HOH A 344 27.980 26.725 25.143 1.00 0.00 O -HETATM 1031 H1 HOH A 344 27.199 26.923 25.659 1.00 0.00 H -HETATM 1032 H2 HOH A 344 27.650 26.250 24.381 1.00 0.00 H -HETATM 1033 O HOH A 345 11.086 27.001 24.839 1.00 0.00 O -HETATM 1034 H1 HOH A 345 10.763 27.899 24.764 1.00 0.00 H -HETATM 1035 H2 HOH A 345 10.296 26.464 24.885 1.00 0.00 H -HETATM 1036 O HOH A 346 21.369 3.913 23.462 1.00 0.00 O -HETATM 1037 H1 HOH A 346 20.978 3.585 22.653 1.00 0.00 H -HETATM 1038 H2 HOH A 346 22.219 4.262 23.193 1.00 0.00 H -HETATM 1039 O HOH A 347 15.764 7.701 28.077 1.00 0.00 O -HETATM 1040 H1 HOH A 347 16.191 8.204 27.384 1.00 0.00 H -HETATM 1041 H2 HOH A 347 15.609 8.338 28.775 1.00 0.00 H -HETATM 1042 O HOH A 348 15.958 18.110 30.028 1.00 0.00 O -HETATM 1043 H1 HOH A 348 16.622 17.458 30.255 1.00 0.00 H -HETATM 1044 H2 HOH A 348 15.165 17.598 29.868 1.00 0.00 H -HETATM 1045 O HOH A 349 11.967 27.870 16.586 1.00 0.00 O -HETATM 1046 H1 HOH A 349 12.638 28.193 17.187 1.00 0.00 H -HETATM 1047 H2 HOH A 349 12.292 28.102 15.716 1.00 0.00 H -HETATM 1048 O HOH A 350 21.341 6.257 9.993 1.00 0.00 O -HETATM 1049 H1 HOH A 350 21.463 5.411 10.423 1.00 0.00 H -HETATM 1050 H2 HOH A 350 20.631 6.674 10.481 1.00 0.00 H -HETATM 1051 O HOH A 351 18.668 2.414 8.764 1.00 0.00 O -HETATM 1052 H1 HOH A 351 18.132 2.028 8.072 1.00 0.00 H -HETATM 1053 H2 HOH A 351 18.601 3.358 8.620 1.00 0.00 H -HETATM 1054 O HOH A 352 11.220 14.956 1.874 1.00 0.00 O -HETATM 1055 H1 HOH A 352 11.126 14.536 2.729 1.00 0.00 H -HETATM 1056 H2 HOH A 352 12.148 14.856 1.659 1.00 0.00 H -HETATM 1057 O HOH A 353 20.685 5.170 30.423 1.00 0.00 O -HETATM 1058 H1 HOH A 353 20.693 5.340 31.365 1.00 0.00 H -HETATM 1059 H2 HOH A 353 20.380 4.266 30.345 1.00 0.00 H -HETATM 1060 O HOH A 354 6.913 21.872 30.775 1.00 0.00 O -HETATM 1061 H1 HOH A 354 7.719 21.520 31.154 1.00 0.00 H -HETATM 1062 H2 HOH A 354 7.008 21.731 29.834 1.00 0.00 H -HETATM 1063 O HOH A 355 6.279 24.459 17.164 1.00 0.00 O -HETATM 1064 H1 HOH A 355 6.064 25.351 17.435 1.00 0.00 H -HETATM 1065 H2 HOH A 355 6.650 24.557 16.287 1.00 0.00 H -HETATM 1066 O HOH A 356 22.447 19.593 3.086 1.00 0.00 O -HETATM 1067 H1 HOH A 356 22.588 19.955 3.961 1.00 0.00 H -HETATM 1068 H2 HOH A 356 22.221 18.676 3.240 1.00 0.00 H -HETATM 1069 O HOH A 357 6.442 26.526 30.205 1.00 0.00 O -HETATM 1070 H1 HOH A 357 7.307 26.570 29.796 1.00 0.00 H -HETATM 1071 H2 HOH A 357 6.620 26.309 31.120 1.00 0.00 H -HETATM 1072 O HOH A 358 30.878 15.607 13.162 1.00 0.00 O -HETATM 1073 H1 HOH A 358 30.206 15.678 13.840 1.00 0.00 H -HETATM 1074 H2 HOH A 358 31.072 14.671 13.113 1.00 0.00 H -HETATM 1075 O HOH A 359 27.016 15.630 10.702 1.00 0.00 O -HETATM 1076 H1 HOH A 359 27.452 16.233 10.100 1.00 0.00 H -HETATM 1077 H2 HOH A 359 26.138 15.995 10.814 1.00 0.00 H -HETATM 1078 O HOH A 360 0.876 29.868 12.866 1.00 0.00 O -HETATM 1079 H1 HOH A 360 0.493 30.356 13.595 1.00 0.00 H -HETATM 1080 H2 HOH A 360 0.510 28.987 12.948 1.00 0.00 H -HETATM 1081 O HOH A 361 10.126 15.671 23.455 1.00 0.00 O -HETATM 1082 H1 HOH A 361 9.660 16.150 24.140 1.00 0.00 H -HETATM 1083 H2 HOH A 361 11.051 15.859 23.618 1.00 0.00 H -HETATM 1084 O HOH A 362 18.635 15.550 27.663 1.00 0.00 O -HETATM 1085 H1 HOH A 362 19.141 15.046 27.025 1.00 0.00 H -HETATM 1086 H2 HOH A 362 19.156 16.339 27.813 1.00 0.00 H -HETATM 1087 O HOH A 363 12.200 7.995 15.617 1.00 0.00 O -HETATM 1088 H1 HOH A 363 11.963 8.809 15.173 1.00 0.00 H -HETATM 1089 H2 HOH A 363 11.811 7.306 15.078 1.00 0.00 H -HETATM 1090 O HOH A 364 29.821 17.854 11.920 1.00 0.00 O -HETATM 1091 H1 HOH A 364 30.201 18.619 12.353 1.00 0.00 H -HETATM 1092 H2 HOH A 364 30.224 17.105 12.359 1.00 0.00 H -HETATM 1093 O HOH A 365 20.564 29.914 5.492 1.00 0.00 O -HETATM 1094 H1 HOH A 365 19.791 30.115 6.019 1.00 0.00 H -HETATM 1095 H2 HOH A 365 21.278 29.854 6.127 1.00 0.00 H -HETATM 1096 O HOH A 366 11.754 6.893 22.910 1.00 0.00 O -HETATM 1097 H1 HOH A 366 12.618 6.949 22.502 1.00 0.00 H -HETATM 1098 H2 HOH A 366 11.177 6.591 22.209 1.00 0.00 H -HETATM 1099 O HOH A 367 22.185 9.800 8.483 1.00 0.00 O -HETATM 1100 H1 HOH A 367 22.798 9.709 9.213 1.00 0.00 H -HETATM 1101 H2 HOH A 367 22.254 10.719 8.225 1.00 0.00 H -HETATM 1102 O HOH A 368 28.003 19.278 19.739 1.00 0.00 O -HETATM 1103 H1 HOH A 368 27.624 18.461 19.415 1.00 0.00 H -HETATM 1104 H2 HOH A 368 28.946 19.172 19.614 1.00 0.00 H -HETATM 1105 O HOH A 369 25.680 13.064 14.778 1.00 0.00 O -HETATM 1106 H1 HOH A 369 25.538 13.959 15.085 1.00 0.00 H -HETATM 1107 H2 HOH A 369 26.417 13.132 14.171 1.00 0.00 H -HETATM 1108 O HOH A 370 17.449 15.591 23.136 1.00 0.00 O -HETATM 1109 H1 HOH A 370 17.145 14.908 23.734 1.00 0.00 H -HETATM 1110 H2 HOH A 370 17.349 15.208 22.264 1.00 0.00 H -HETATM 1111 O HOH A 371 28.460 28.371 2.688 1.00 0.00 O -HETATM 1112 H1 HOH A 371 28.835 27.494 2.769 1.00 0.00 H -HETATM 1113 H2 HOH A 371 28.876 28.876 3.386 1.00 0.00 H -HETATM 1114 O HOH A 372 24.818 2.650 26.704 1.00 0.00 O -HETATM 1115 H1 HOH A 372 24.715 2.407 27.624 1.00 0.00 H -HETATM 1116 H2 HOH A 372 23.944 2.547 26.328 1.00 0.00 H -HETATM 1117 O HOH A 373 22.967 27.192 8.747 1.00 0.00 O -HETATM 1118 H1 HOH A 373 22.879 27.377 9.682 1.00 0.00 H -HETATM 1119 H2 HOH A 373 23.862 26.864 8.650 1.00 0.00 H -HETATM 1120 O HOH A 374 7.930 25.425 20.605 1.00 0.00 O -HETATM 1121 H1 HOH A 374 8.099 24.602 20.146 1.00 0.00 H -HETATM 1122 H2 HOH A 374 7.966 26.094 19.920 1.00 0.00 H -HETATM 1123 O HOH A 375 8.806 0.979 4.226 1.00 0.00 O -HETATM 1124 H1 HOH A 375 9.084 1.125 5.131 1.00 0.00 H -HETATM 1125 H2 HOH A 375 8.630 1.856 3.885 1.00 0.00 H -HETATM 1126 O HOH A 376 10.949 8.276 17.897 1.00 0.00 O -HETATM 1127 H1 HOH A 376 10.078 8.471 17.552 1.00 0.00 H -HETATM 1128 H2 HOH A 376 11.535 8.393 17.150 1.00 0.00 H -HETATM 1129 O HOH A 377 29.311 22.727 25.657 1.00 0.00 O -HETATM 1130 H1 HOH A 377 28.453 22.720 25.233 1.00 0.00 H -HETATM 1131 H2 HOH A 377 29.934 22.588 24.944 1.00 0.00 H -HETATM 1132 O HOH A 378 9.208 5.916 3.513 1.00 0.00 O -HETATM 1133 H1 HOH A 378 10.014 6.082 4.002 1.00 0.00 H -HETATM 1134 H2 HOH A 378 9.417 6.170 2.614 1.00 0.00 H -HETATM 1135 O HOH A 379 6.687 3.323 7.247 1.00 0.00 O -HETATM 1136 H1 HOH A 379 6.401 2.596 7.800 1.00 0.00 H -HETATM 1137 H2 HOH A 379 7.427 2.970 6.752 1.00 0.00 H -HETATM 1138 O HOH A 380 11.813 17.152 11.038 1.00 0.00 O -HETATM 1139 H1 HOH A 380 10.937 17.516 10.909 1.00 0.00 H -HETATM 1140 H2 HOH A 380 11.971 17.234 11.978 1.00 0.00 H -HETATM 1141 O HOH A 381 5.979 19.036 12.012 1.00 0.00 O -HETATM 1142 H1 HOH A 381 6.823 19.262 12.403 1.00 0.00 H -HETATM 1143 H2 HOH A 381 5.490 19.858 12.004 1.00 0.00 H -HETATM 1144 O HOH A 382 1.569 13.936 15.621 1.00 0.00 O -HETATM 1145 H1 HOH A 382 2.498 13.795 15.436 1.00 0.00 H -HETATM 1146 H2 HOH A 382 1.141 13.866 14.768 1.00 0.00 H -HETATM 1147 O HOH A 383 24.853 15.891 6.508 1.00 0.00 O -HETATM 1148 H1 HOH A 383 24.305 16.593 6.859 1.00 0.00 H -HETATM 1149 H2 HOH A 383 25.084 16.183 5.627 1.00 0.00 H -HETATM 1150 O HOH A 384 17.168 29.823 19.888 1.00 0.00 O -HETATM 1151 H1 HOH A 384 17.770 29.546 20.580 1.00 0.00 H -HETATM 1152 H2 HOH A 384 16.603 29.064 19.745 1.00 0.00 H -HETATM 1153 O HOH A 385 24.763 5.126 25.171 1.00 0.00 O -HETATM 1154 H1 HOH A 385 24.981 4.274 25.548 1.00 0.00 H -HETATM 1155 H2 HOH A 385 24.267 4.919 24.380 1.00 0.00 H -HETATM 1156 O HOH A 386 4.397 16.610 20.406 1.00 0.00 O -HETATM 1157 H1 HOH A 386 4.643 17.276 19.764 1.00 0.00 H -HETATM 1158 H2 HOH A 386 5.206 16.125 20.569 1.00 0.00 H -HETATM 1159 O HOH A 387 14.644 7.600 16.903 1.00 0.00 O -HETATM 1160 H1 HOH A 387 13.829 7.815 16.448 1.00 0.00 H -HETATM 1161 H2 HOH A 387 14.618 6.649 17.004 1.00 0.00 H -HETATM 1162 O HOH A 388 30.055 18.189 17.199 1.00 0.00 O -HETATM 1163 H1 HOH A 388 30.289 18.451 18.090 1.00 0.00 H -HETATM 1164 H2 HOH A 388 30.530 17.370 17.057 1.00 0.00 H -HETATM 1165 O HOH A 389 5.889 23.684 2.049 1.00 0.00 O -HETATM 1166 H1 HOH A 389 6.237 23.063 1.409 1.00 0.00 H -HETATM 1167 H2 HOH A 389 6.479 24.437 1.997 1.00 0.00 H -HETATM 1168 O HOH A 390 9.268 28.753 27.364 1.00 0.00 O -HETATM 1169 H1 HOH A 390 9.710 29.270 26.691 1.00 0.00 H -HETATM 1170 H2 HOH A 390 8.377 29.103 27.390 1.00 0.00 H -HETATM 1171 O HOH A 391 28.718 29.346 0.225 1.00 0.00 O -HETATM 1172 H1 HOH A 391 28.674 29.076 1.142 1.00 0.00 H -HETATM 1173 H2 HOH A 391 28.065 28.804 -0.217 1.00 0.00 H -HETATM 1174 O HOH A 392 5.198 28.934 15.618 1.00 0.00 O -HETATM 1175 H1 HOH A 392 5.875 29.330 15.069 1.00 0.00 H -HETATM 1176 H2 HOH A 392 4.820 29.669 16.101 1.00 0.00 H -HETATM 1177 O HOH A 393 25.668 11.649 19.068 1.00 0.00 O -HETATM 1178 H1 HOH A 393 25.627 11.481 18.127 1.00 0.00 H -HETATM 1179 H2 HOH A 393 24.886 12.170 19.253 1.00 0.00 H -HETATM 1180 O HOH A 394 21.088 8.480 20.793 1.00 0.00 O -HETATM 1181 H1 HOH A 394 21.597 8.554 21.601 1.00 0.00 H -HETATM 1182 H2 HOH A 394 21.744 8.357 20.107 1.00 0.00 H -HETATM 1183 O HOH A 395 2.724 1.851 9.875 1.00 0.00 O -HETATM 1184 H1 HOH A 395 3.226 1.281 9.293 1.00 0.00 H -HETATM 1185 H2 HOH A 395 1.842 1.858 9.502 1.00 0.00 H -HETATM 1186 O HOH A 396 26.058 10.914 16.392 1.00 0.00 O -HETATM 1187 H1 HOH A 396 26.908 10.567 16.120 1.00 0.00 H -HETATM 1188 H2 HOH A 396 25.918 11.676 15.830 1.00 0.00 H -HETATM 1189 O HOH A 397 12.753 22.741 23.040 1.00 0.00 O -HETATM 1190 H1 HOH A 397 11.836 22.933 22.846 1.00 0.00 H -HETATM 1191 H2 HOH A 397 13.203 23.577 22.923 1.00 0.00 H -HETATM 1192 O HOH A 398 15.802 4.532 10.596 1.00 0.00 O -HETATM 1193 H1 HOH A 398 16.446 5.181 10.313 1.00 0.00 H -HETATM 1194 H2 HOH A 398 15.043 5.049 10.866 1.00 0.00 H -HETATM 1195 O HOH A 399 21.773 10.924 16.299 1.00 0.00 O -HETATM 1196 H1 HOH A 399 21.203 10.236 15.957 1.00 0.00 H -HETATM 1197 H2 HOH A 399 21.889 11.527 15.565 1.00 0.00 H -HETATM 1198 O HOH A 400 4.257 15.393 5.321 1.00 0.00 O -HETATM 1199 H1 HOH A 400 3.760 14.800 4.758 1.00 0.00 H -HETATM 1200 H2 HOH A 400 4.727 14.816 5.923 1.00 0.00 H -HETATM 1201 O HOH A 401 13.255 22.513 11.368 1.00 0.00 O -HETATM 1202 H1 HOH A 401 12.920 21.947 10.672 1.00 0.00 H -HETATM 1203 H2 HOH A 401 13.941 23.031 10.947 1.00 0.00 H -HETATM 1204 O HOH A 402 11.158 15.030 9.238 1.00 0.00 O -HETATM 1205 H1 HOH A 402 11.324 15.696 9.906 1.00 0.00 H -HETATM 1206 H2 HOH A 402 12.020 14.841 8.868 1.00 0.00 H -HETATM 1207 O HOH A 403 2.257 2.350 18.802 1.00 0.00 O -HETATM 1208 H1 HOH A 403 1.590 1.863 19.286 1.00 0.00 H -HETATM 1209 H2 HOH A 403 3.049 2.263 19.333 1.00 0.00 H -HETATM 1210 O HOH A 404 10.282 3.056 15.568 1.00 0.00 O -HETATM 1211 H1 HOH A 404 9.590 2.401 15.665 1.00 0.00 H -HETATM 1212 H2 HOH A 404 9.815 3.873 15.393 1.00 0.00 H -HETATM 1213 O HOH A 405 19.196 31.035 22.738 1.00 0.00 O -HETATM 1214 H1 HOH A 405 18.693 30.232 22.606 1.00 0.00 H -HETATM 1215 H2 HOH A 405 20.111 30.760 22.669 1.00 0.00 H -HETATM 1216 O HOH A 406 27.676 2.512 22.925 1.00 0.00 O -HETATM 1217 H1 HOH A 406 27.428 2.254 23.813 1.00 0.00 H -HETATM 1218 H2 HOH A 406 28.223 3.288 23.044 1.00 0.00 H -HETATM 1219 O HOH A 407 12.360 17.716 18.446 1.00 0.00 O -HETATM 1220 H1 HOH A 407 12.444 18.004 17.538 1.00 0.00 H -HETATM 1221 H2 HOH A 407 13.206 17.317 18.650 1.00 0.00 H -HETATM 1222 O HOH A 408 23.562 13.245 19.814 1.00 0.00 O -HETATM 1223 H1 HOH A 408 23.268 13.337 20.720 1.00 0.00 H -HETATM 1224 H2 HOH A 408 22.818 12.848 19.360 1.00 0.00 H -HETATM 1225 O HOH A 409 17.443 29.371 16.404 1.00 0.00 O -HETATM 1226 H1 HOH A 409 17.761 29.329 17.305 1.00 0.00 H -HETATM 1227 H2 HOH A 409 17.136 30.272 16.299 1.00 0.00 H -HETATM 1228 O HOH A 410 19.534 18.278 27.761 1.00 0.00 O -HETATM 1229 H1 HOH A 410 19.917 18.048 28.607 1.00 0.00 H -HETATM 1230 H2 HOH A 410 18.763 18.801 27.981 1.00 0.00 H -HETATM 1231 O HOH A 411 27.739 24.124 3.488 1.00 0.00 O -HETATM 1232 H1 HOH A 411 27.843 23.362 2.917 1.00 0.00 H -HETATM 1233 H2 HOH A 411 28.398 24.746 3.181 1.00 0.00 H -HETATM 1234 O HOH A 412 23.907 16.956 26.733 1.00 0.00 O -HETATM 1235 H1 HOH A 412 23.236 17.484 26.301 1.00 0.00 H -HETATM 1236 H2 HOH A 412 24.369 17.572 27.301 1.00 0.00 H -HETATM 1237 O HOH A 413 15.122 24.031 9.987 1.00 0.00 O -HETATM 1238 H1 HOH A 413 14.966 24.872 10.418 1.00 0.00 H -HETATM 1239 H2 HOH A 413 15.918 24.169 9.474 1.00 0.00 H -HETATM 1240 O HOH A 414 18.427 27.609 11.606 1.00 0.00 O -HETATM 1241 H1 HOH A 414 17.827 28.323 11.821 1.00 0.00 H -HETATM 1242 H2 HOH A 414 18.895 27.914 10.828 1.00 0.00 H -HETATM 1243 O HOH A 415 21.013 16.462 19.779 1.00 0.00 O -HETATM 1244 H1 HOH A 415 20.125 16.821 19.763 1.00 0.00 H -HETATM 1245 H2 HOH A 415 21.544 17.117 19.325 1.00 0.00 H -HETATM 1246 O HOH A 416 6.314 3.828 1.419 1.00 0.00 O -HETATM 1247 H1 HOH A 416 6.309 4.604 0.859 1.00 0.00 H -HETATM 1248 H2 HOH A 416 6.125 3.102 0.825 1.00 0.00 H -HETATM 1249 O HOH A 417 16.522 20.657 23.895 1.00 0.00 O -HETATM 1250 H1 HOH A 417 16.477 19.702 23.953 1.00 0.00 H -HETATM 1251 H2 HOH A 417 15.710 20.910 23.457 1.00 0.00 H -HETATM 1252 O HOH A 418 1.209 5.845 21.447 1.00 0.00 O -HETATM 1253 H1 HOH A 418 1.202 6.800 21.512 1.00 0.00 H -HETATM 1254 H2 HOH A 418 2.068 5.588 21.781 1.00 0.00 H -HETATM 1255 O HOH A 419 27.178 13.577 1.320 1.00 0.00 O -HETATM 1256 H1 HOH A 419 26.376 13.156 1.631 1.00 0.00 H -HETATM 1257 H2 HOH A 419 27.628 12.897 0.820 1.00 0.00 H -HETATM 1258 O HOH A 420 25.776 15.416 25.577 1.00 0.00 O -HETATM 1259 H1 HOH A 420 25.385 14.549 25.689 1.00 0.00 H -HETATM 1260 H2 HOH A 420 25.173 16.010 26.023 1.00 0.00 H -HETATM 1261 O HOH A 421 11.651 18.604 22.941 1.00 0.00 O -HETATM 1262 H1 HOH A 421 11.759 18.858 22.024 1.00 0.00 H -HETATM 1263 H2 HOH A 421 12.189 17.817 23.037 1.00 0.00 H -HETATM 1264 O HOH A 422 0.247 25.932 29.049 1.00 0.00 O -HETATM 1265 H1 HOH A 422 -0.218 25.847 28.217 1.00 0.00 H -HETATM 1266 H2 HOH A 422 0.252 26.873 29.227 1.00 0.00 H -HETATM 1267 O HOH A 423 17.903 26.636 3.610 1.00 0.00 O -HETATM 1268 H1 HOH A 423 18.759 26.841 3.986 1.00 0.00 H -HETATM 1269 H2 HOH A 423 17.975 25.723 3.332 1.00 0.00 H -HETATM 1270 O HOH A 424 27.143 9.005 27.317 1.00 0.00 O -HETATM 1271 H1 HOH A 424 27.448 8.270 27.849 1.00 0.00 H -HETATM 1272 H2 HOH A 424 26.854 8.604 26.497 1.00 0.00 H -HETATM 1273 O HOH A 425 25.358 3.638 13.348 1.00 0.00 O -HETATM 1274 H1 HOH A 425 24.965 3.580 12.478 1.00 0.00 H -HETATM 1275 H2 HOH A 425 26.165 4.134 13.214 1.00 0.00 H -HETATM 1276 O HOH A 426 3.263 14.559 0.886 1.00 0.00 O -HETATM 1277 H1 HOH A 426 2.709 13.994 0.348 1.00 0.00 H -HETATM 1278 H2 HOH A 426 4.129 14.499 0.484 1.00 0.00 H -HETATM 1279 O HOH A 427 17.649 5.949 20.153 1.00 0.00 O -HETATM 1280 H1 HOH A 427 17.877 6.774 20.583 1.00 0.00 H -HETATM 1281 H2 HOH A 427 17.917 6.072 19.242 1.00 0.00 H -HETATM 1282 O HOH A 428 24.138 4.984 0.847 1.00 0.00 O -HETATM 1283 H1 HOH A 428 23.208 4.863 1.038 1.00 0.00 H -HETATM 1284 H2 HOH A 428 24.577 4.829 1.683 1.00 0.00 H -HETATM 1285 O HOH A 429 18.526 14.297 5.553 1.00 0.00 O -HETATM 1286 H1 HOH A 429 17.628 14.595 5.409 1.00 0.00 H -HETATM 1287 H2 HOH A 429 18.438 13.552 6.148 1.00 0.00 H -HETATM 1288 O HOH A 430 15.809 9.999 1.538 1.00 0.00 O -HETATM 1289 H1 HOH A 430 15.437 10.832 1.831 1.00 0.00 H -HETATM 1290 H2 HOH A 430 16.374 9.722 2.259 1.00 0.00 H -HETATM 1291 O HOH A 431 5.723 11.599 2.033 1.00 0.00 O -HETATM 1292 H1 HOH A 431 5.806 11.196 2.897 1.00 0.00 H -HETATM 1293 H2 HOH A 431 4.923 11.221 1.667 1.00 0.00 H -HETATM 1294 O HOH A 432 4.757 12.036 26.670 1.00 0.00 O -HETATM 1295 H1 HOH A 432 3.973 11.579 26.367 1.00 0.00 H -HETATM 1296 H2 HOH A 432 5.483 11.570 26.255 1.00 0.00 H -HETATM 1297 O HOH A 433 30.420 17.307 26.883 1.00 0.00 O -HETATM 1298 H1 HOH A 433 29.705 17.039 26.306 1.00 0.00 H -HETATM 1299 H2 HOH A 433 30.048 18.011 27.415 1.00 0.00 H -HETATM 1300 O HOH A 434 16.907 22.714 6.869 1.00 0.00 O -HETATM 1301 H1 HOH A 434 16.153 22.790 6.284 1.00 0.00 H -HETATM 1302 H2 HOH A 434 17.653 22.584 6.282 1.00 0.00 H -HETATM 1303 O HOH A 435 21.441 11.981 18.677 1.00 0.00 O -HETATM 1304 H1 HOH A 435 21.530 11.487 17.863 1.00 0.00 H -HETATM 1305 H2 HOH A 435 21.244 12.875 18.396 1.00 0.00 H -HETATM 1306 O HOH A 436 19.592 10.738 20.242 1.00 0.00 O -HETATM 1307 H1 HOH A 436 20.158 11.294 19.707 1.00 0.00 H -HETATM 1308 H2 HOH A 436 20.132 9.976 20.450 1.00 0.00 H -HETATM 1309 O HOH A 437 13.412 25.947 2.778 1.00 0.00 O -HETATM 1310 H1 HOH A 437 13.198 26.521 3.513 1.00 0.00 H -HETATM 1311 H2 HOH A 437 13.022 25.104 3.011 1.00 0.00 H -HETATM 1312 O HOH A 438 17.907 3.140 27.049 1.00 0.00 O -HETATM 1313 H1 HOH A 438 17.486 3.846 27.540 1.00 0.00 H -HETATM 1314 H2 HOH A 438 18.377 3.585 26.343 1.00 0.00 H -HETATM 1315 O HOH A 439 26.802 -0.121 19.237 1.00 0.00 O -HETATM 1316 H1 HOH A 439 27.273 0.131 20.032 1.00 0.00 H -HETATM 1317 H2 HOH A 439 26.745 0.686 18.726 1.00 0.00 H -HETATM 1318 O HOH A 440 3.099 19.752 18.236 1.00 0.00 O -HETATM 1319 H1 HOH A 440 2.553 20.143 18.918 1.00 0.00 H -HETATM 1320 H2 HOH A 440 3.221 20.453 17.595 1.00 0.00 H -HETATM 1321 O HOH A 441 8.825 26.338 28.857 1.00 0.00 O -HETATM 1322 H1 HOH A 441 8.885 27.151 28.355 1.00 0.00 H -HETATM 1323 H2 HOH A 441 8.941 25.646 28.207 1.00 0.00 H -HETATM 1324 O HOH A 442 22.207 30.683 14.741 1.00 0.00 O -HETATM 1325 H1 HOH A 442 21.826 29.873 15.080 1.00 0.00 H -HETATM 1326 H2 HOH A 442 21.842 30.768 13.860 1.00 0.00 H -HETATM 1327 O HOH A 443 24.228 30.589 11.074 1.00 0.00 O -HETATM 1328 H1 HOH A 443 24.599 30.437 11.944 1.00 0.00 H -HETATM 1329 H2 HOH A 443 23.475 30.000 11.028 1.00 0.00 H -HETATM 1330 O HOH A 444 27.015 27.471 29.933 1.00 0.00 O -HETATM 1331 H1 HOH A 444 27.291 26.657 29.513 1.00 0.00 H -HETATM 1332 H2 HOH A 444 26.502 27.925 29.265 1.00 0.00 H -HETATM 1333 O HOH A 445 15.590 16.995 8.452 1.00 0.00 O -HETATM 1334 H1 HOH A 445 16.081 17.504 7.808 1.00 0.00 H -HETATM 1335 H2 HOH A 445 15.024 17.636 8.884 1.00 0.00 H -HETATM 1336 O HOH A 446 5.110 6.061 24.345 1.00 0.00 O -HETATM 1337 H1 HOH A 446 5.431 5.700 25.171 1.00 0.00 H -HETATM 1338 H2 HOH A 446 4.424 6.677 24.603 1.00 0.00 H -HETATM 1339 O HOH A 447 24.652 15.372 18.517 1.00 0.00 O -HETATM 1340 H1 HOH A 447 24.848 14.924 17.693 1.00 0.00 H -HETATM 1341 H2 HOH A 447 24.396 14.671 19.116 1.00 0.00 H -HETATM 1342 O HOH A 448 14.201 1.360 17.495 1.00 0.00 O -HETATM 1343 H1 HOH A 448 14.581 1.432 18.370 1.00 0.00 H -HETATM 1344 H2 HOH A 448 13.505 2.017 17.481 1.00 0.00 H -HETATM 1345 O HOH A 449 11.775 21.744 15.139 1.00 0.00 O -HETATM 1346 H1 HOH A 449 11.684 22.280 14.351 1.00 0.00 H -HETATM 1347 H2 HOH A 449 12.379 22.236 15.695 1.00 0.00 H -HETATM 1348 O HOH A 450 29.336 21.782 6.477 1.00 0.00 O -HETATM 1349 H1 HOH A 450 29.766 21.695 7.328 1.00 0.00 H -HETATM 1350 H2 HOH A 450 30.055 21.798 5.845 1.00 0.00 H -HETATM 1351 O HOH A 451 27.708 6.036 3.540 1.00 0.00 O -HETATM 1352 H1 HOH A 451 28.649 6.182 3.446 1.00 0.00 H -HETATM 1353 H2 HOH A 451 27.316 6.897 3.396 1.00 0.00 H -HETATM 1354 O HOH A 452 0.411 9.465 26.177 1.00 0.00 O -HETATM 1355 H1 HOH A 452 0.476 8.774 26.836 1.00 0.00 H -HETATM 1356 H2 HOH A 452 -0.219 10.086 26.542 1.00 0.00 H -HETATM 1357 O HOH A 453 1.640 25.912 3.070 1.00 0.00 O -HETATM 1358 H1 HOH A 453 2.265 25.210 2.887 1.00 0.00 H -HETATM 1359 H2 HOH A 453 1.809 26.567 2.393 1.00 0.00 H -HETATM 1360 O HOH A 454 0.364 18.052 2.409 1.00 0.00 O -HETATM 1361 H1 HOH A 454 1.103 18.243 2.986 1.00 0.00 H -HETATM 1362 H2 HOH A 454 0.360 18.771 1.777 1.00 0.00 H -HETATM 1363 O HOH A 455 21.115 6.662 4.317 1.00 0.00 O -HETATM 1364 H1 HOH A 455 21.340 6.406 5.212 1.00 0.00 H -HETATM 1365 H2 HOH A 455 21.836 7.228 4.041 1.00 0.00 H -HETATM 1366 O HOH A 456 6.537 19.431 5.384 1.00 0.00 O -HETATM 1367 H1 HOH A 456 6.091 19.520 6.227 1.00 0.00 H -HETATM 1368 H2 HOH A 456 6.040 18.758 4.919 1.00 0.00 H -HETATM 1369 O HOH A 457 10.961 2.510 1.749 1.00 0.00 O -HETATM 1370 H1 HOH A 457 11.522 3.282 1.823 1.00 0.00 H -HETATM 1371 H2 HOH A 457 10.229 2.688 2.340 1.00 0.00 H -HETATM 1372 O HOH A 458 30.011 6.801 9.986 1.00 0.00 O -HETATM 1373 H1 HOH A 458 29.851 7.589 9.466 1.00 0.00 H -HETATM 1374 H2 HOH A 458 30.699 7.055 10.601 1.00 0.00 H -HETATM 1375 O HOH A 459 16.595 9.046 12.274 1.00 0.00 O -HETATM 1376 H1 HOH A 459 16.329 9.597 13.010 1.00 0.00 H -HETATM 1377 H2 HOH A 459 17.029 8.296 12.681 1.00 0.00 H -HETATM 1378 O HOH A 460 24.495 6.577 16.387 1.00 0.00 O -HETATM 1379 H1 HOH A 460 25.364 6.567 16.789 1.00 0.00 H -HETATM 1380 H2 HOH A 460 24.190 7.477 16.497 1.00 0.00 H -HETATM 1381 O HOH A 461 11.678 14.279 12.623 1.00 0.00 O -HETATM 1382 H1 HOH A 461 12.585 13.974 12.592 1.00 0.00 H -HETATM 1383 H2 HOH A 461 11.738 15.225 12.492 1.00 0.00 H -HETATM 1384 O HOH A 462 22.563 2.302 16.525 1.00 0.00 O -HETATM 1385 H1 HOH A 462 23.026 3.025 16.104 1.00 0.00 H -HETATM 1386 H2 HOH A 462 22.390 1.682 15.817 1.00 0.00 H -HETATM 1387 O HOH A 463 0.622 12.940 13.140 1.00 0.00 O -HETATM 1388 H1 HOH A 463 0.773 12.018 13.350 1.00 0.00 H -HETATM 1389 H2 HOH A 463 0.606 12.969 12.183 1.00 0.00 H -HETATM 1390 O HOH A 464 15.989 22.160 2.259 1.00 0.00 O -HETATM 1391 H1 HOH A 464 15.322 21.533 1.980 1.00 0.00 H -HETATM 1392 H2 HOH A 464 16.223 22.633 1.460 1.00 0.00 H -HETATM 1393 O HOH A 465 13.614 29.392 18.275 1.00 0.00 O -HETATM 1394 H1 HOH A 465 13.930 30.279 18.104 1.00 0.00 H -HETATM 1395 H2 HOH A 465 14.312 28.982 18.786 1.00 0.00 H -HETATM 1396 O HOH A 466 29.097 8.773 19.735 1.00 0.00 O -HETATM 1397 H1 HOH A 466 29.358 8.521 18.850 1.00 0.00 H -HETATM 1398 H2 HOH A 466 28.144 8.677 19.741 1.00 0.00 H -HETATM 1399 O HOH A 467 16.803 9.250 26.133 1.00 0.00 O -HETATM 1400 H1 HOH A 467 17.322 8.739 25.513 1.00 0.00 H -HETATM 1401 H2 HOH A 467 17.306 10.054 26.262 1.00 0.00 H -HETATM 1402 O HOH A 468 16.896 5.268 28.316 1.00 0.00 O -HETATM 1403 H1 HOH A 468 16.610 5.058 29.205 1.00 0.00 H -HETATM 1404 H2 HOH A 468 16.474 6.105 28.119 1.00 0.00 H -HETATM 1405 O HOH A 469 9.274 11.157 28.302 1.00 0.00 O -HETATM 1406 H1 HOH A 469 9.505 11.884 28.881 1.00 0.00 H -HETATM 1407 H2 HOH A 469 8.384 10.918 28.561 1.00 0.00 H -HETATM 1408 O HOH A 470 26.904 22.784 24.345 1.00 0.00 O -HETATM 1409 H1 HOH A 470 26.482 22.536 25.168 1.00 0.00 H -HETATM 1410 H2 HOH A 470 26.288 22.506 23.667 1.00 0.00 H -HETATM 1411 O HOH A 471 17.506 2.601 17.628 1.00 0.00 O -HETATM 1412 H1 HOH A 471 18.026 3.217 17.112 1.00 0.00 H -HETATM 1413 H2 HOH A 471 17.160 1.982 16.985 1.00 0.00 H -HETATM 1414 O HOH A 472 7.903 6.508 23.672 1.00 0.00 O -HETATM 1415 H1 HOH A 472 8.288 5.700 24.010 1.00 0.00 H -HETATM 1416 H2 HOH A 472 6.970 6.311 23.583 1.00 0.00 H -HETATM 1417 O HOH A 473 21.761 20.964 29.431 1.00 0.00 O -HETATM 1418 H1 HOH A 473 21.613 21.888 29.636 1.00 0.00 H -HETATM 1419 H2 HOH A 473 21.215 20.489 30.058 1.00 0.00 H -HETATM 1420 O HOH A 474 17.259 12.962 2.855 1.00 0.00 O -HETATM 1421 H1 HOH A 474 16.959 13.656 3.443 1.00 0.00 H -HETATM 1422 H2 HOH A 474 16.461 12.498 2.604 1.00 0.00 H -HETATM 1423 O HOH A 475 27.410 20.537 22.104 1.00 0.00 O -HETATM 1424 H1 HOH A 475 26.490 20.673 21.878 1.00 0.00 H -HETATM 1425 H2 HOH A 475 27.766 20.038 21.369 1.00 0.00 H -HETATM 1426 O HOH A 476 22.227 2.622 25.652 1.00 0.00 O -HETATM 1427 H1 HOH A 476 21.577 2.888 26.303 1.00 0.00 H -HETATM 1428 H2 HOH A 476 21.937 3.038 24.840 1.00 0.00 H -HETATM 1429 O HOH A 477 23.923 0.253 22.603 1.00 0.00 O -HETATM 1430 H1 HOH A 477 24.495 0.938 22.255 1.00 0.00 H -HETATM 1431 H2 HOH A 477 24.397 -0.562 22.439 1.00 0.00 H -HETATM 1432 O HOH A 478 9.710 10.091 12.127 1.00 0.00 O -HETATM 1433 H1 HOH A 478 9.608 10.629 11.342 1.00 0.00 H -HETATM 1434 H2 HOH A 478 10.253 9.355 11.844 1.00 0.00 H -HETATM 1435 O HOH A 479 16.100 18.679 20.839 1.00 0.00 O -HETATM 1436 H1 HOH A 479 15.426 18.002 20.776 1.00 0.00 H -HETATM 1437 H2 HOH A 479 16.296 18.736 21.774 1.00 0.00 H -HETATM 1438 O HOH A 480 10.465 29.593 24.727 1.00 0.00 O -HETATM 1439 H1 HOH A 480 10.171 30.082 23.959 1.00 0.00 H -HETATM 1440 H2 HOH A 480 11.076 30.184 25.168 1.00 0.00 H -HETATM 1441 O HOH A 481 26.943 19.654 26.817 1.00 0.00 O -HETATM 1442 H1 HOH A 481 27.035 19.309 25.929 1.00 0.00 H -HETATM 1443 H2 HOH A 481 26.401 20.437 26.715 1.00 0.00 H -HETATM 1444 O HOH A 482 26.827 23.224 13.005 1.00 0.00 O -HETATM 1445 H1 HOH A 482 26.076 23.065 12.433 1.00 0.00 H -HETATM 1446 H2 HOH A 482 27.157 22.350 13.215 1.00 0.00 H -HETATM 1447 O HOH A 483 6.311 25.796 8.294 1.00 0.00 O -HETATM 1448 H1 HOH A 483 5.362 25.852 8.410 1.00 0.00 H -HETATM 1449 H2 HOH A 483 6.426 25.522 7.384 1.00 0.00 H -HETATM 1450 O HOH A 484 29.880 24.901 22.359 1.00 0.00 O -HETATM 1451 H1 HOH A 484 28.973 25.172 22.503 1.00 0.00 H -HETATM 1452 H2 HOH A 484 29.840 23.946 22.311 1.00 0.00 H -HETATM 1453 O HOH A 485 11.872 30.178 12.545 1.00 0.00 O -HETATM 1454 H1 HOH A 485 11.572 31.067 12.734 1.00 0.00 H -HETATM 1455 H2 HOH A 485 11.111 29.745 12.156 1.00 0.00 H -HETATM 1456 O HOH A 486 2.467 6.598 12.992 1.00 0.00 O -HETATM 1457 H1 HOH A 486 3.202 6.782 13.577 1.00 0.00 H -HETATM 1458 H2 HOH A 486 2.771 5.873 12.445 1.00 0.00 H -HETATM 1459 O HOH A 487 22.727 0.127 25.076 1.00 0.00 O -HETATM 1460 H1 HOH A 487 23.067 0.143 24.182 1.00 0.00 H -HETATM 1461 H2 HOH A 487 22.539 1.044 25.278 1.00 0.00 H -HETATM 1462 O HOH A 488 15.359 16.954 15.271 1.00 0.00 O -HETATM 1463 H1 HOH A 488 16.199 17.133 14.848 1.00 0.00 H -HETATM 1464 H2 HOH A 488 14.780 17.650 14.959 1.00 0.00 H -HETATM 1465 O HOH A 489 6.195 18.893 28.132 1.00 0.00 O -HETATM 1466 H1 HOH A 489 5.316 19.140 27.847 1.00 0.00 H -HETATM 1467 H2 HOH A 489 6.697 19.707 28.096 1.00 0.00 H -HETATM 1468 O HOH A 490 4.835 2.130 3.183 1.00 0.00 O -HETATM 1469 H1 HOH A 490 5.115 2.911 2.706 1.00 0.00 H -HETATM 1470 H2 HOH A 490 5.648 1.659 3.370 1.00 0.00 H -HETATM 1471 O HOH A 491 14.694 12.408 2.158 1.00 0.00 O -HETATM 1472 H1 HOH A 491 14.578 12.582 3.092 1.00 0.00 H -HETATM 1473 H2 HOH A 491 13.809 12.444 1.796 1.00 0.00 H -HETATM 1474 O HOH A 492 3.454 12.403 21.280 1.00 0.00 O -HETATM 1475 H1 HOH A 492 3.081 12.953 21.969 1.00 0.00 H -HETATM 1476 H2 HOH A 492 4.305 12.131 21.624 1.00 0.00 H -HETATM 1477 O HOH A 493 13.467 5.647 6.639 1.00 0.00 O -HETATM 1478 H1 HOH A 493 12.632 5.421 7.049 1.00 0.00 H -HETATM 1479 H2 HOH A 493 13.637 6.546 6.920 1.00 0.00 H -HETATM 1480 O HOH A 494 12.194 4.783 28.266 1.00 0.00 O -HETATM 1481 H1 HOH A 494 12.759 4.685 29.032 1.00 0.00 H -HETATM 1482 H2 HOH A 494 12.576 5.512 27.777 1.00 0.00 H -HETATM 1483 O HOH A 495 16.178 5.078 0.171 1.00 0.00 O -HETATM 1484 H1 HOH A 495 16.168 5.473 1.042 1.00 0.00 H -HETATM 1485 H2 HOH A 495 16.625 4.240 0.292 1.00 0.00 H -HETATM 1486 O HOH A 496 23.535 4.302 15.274 1.00 0.00 O -HETATM 1487 H1 HOH A 496 23.910 5.090 15.667 1.00 0.00 H -HETATM 1488 H2 HOH A 496 24.210 3.988 14.673 1.00 0.00 H -HETATM 1489 O HOH A 497 14.922 26.703 7.040 1.00 0.00 O -HETATM 1490 H1 HOH A 497 15.612 27.199 6.601 1.00 0.00 H -HETATM 1491 H2 HOH A 497 14.847 27.108 7.904 1.00 0.00 H -HETATM 1492 O HOH A 498 5.592 1.558 30.723 1.00 0.00 O -HETATM 1493 H1 HOH A 498 5.519 0.693 31.127 1.00 0.00 H -HETATM 1494 H2 HOH A 498 6.269 1.454 30.055 1.00 0.00 H -HETATM 1495 O HOH A 499 14.223 30.444 11.028 1.00 0.00 O -HETATM 1496 H1 HOH A 499 13.507 30.365 11.659 1.00 0.00 H -HETATM 1497 H2 HOH A 499 15.007 30.211 11.524 1.00 0.00 H -HETATM 1498 O HOH A 500 26.490 16.785 22.952 1.00 0.00 O -HETATM 1499 H1 HOH A 500 26.100 16.159 23.562 1.00 0.00 H -HETATM 1500 H2 HOH A 500 27.307 16.371 22.673 1.00 0.00 H -HETATM 1501 O HOH A 501 2.903 20.549 13.983 1.00 0.00 O -HETATM 1502 H1 HOH A 501 3.421 21.004 13.319 1.00 0.00 H -HETATM 1503 H2 HOH A 501 2.684 21.227 14.622 1.00 0.00 H -HETATM 1504 O HOH A 502 8.025 27.436 18.670 1.00 0.00 O -HETATM 1505 H1 HOH A 502 8.082 28.315 19.045 1.00 0.00 H -HETATM 1506 H2 HOH A 502 7.108 27.346 18.410 1.00 0.00 H -HETATM 1507 O HOH A 503 17.797 16.943 13.813 1.00 0.00 O -HETATM 1508 H1 HOH A 503 18.435 16.229 13.814 1.00 0.00 H -HETATM 1509 H2 HOH A 503 18.268 17.685 14.194 1.00 0.00 H -HETATM 1510 O HOH A 504 1.627 24.594 23.619 1.00 0.00 O -HETATM 1511 H1 HOH A 504 0.706 24.772 23.429 1.00 0.00 H -HETATM 1512 H2 HOH A 504 1.637 24.338 24.541 1.00 0.00 H -HETATM 1513 O HOH A 505 21.788 27.724 27.359 1.00 0.00 O -HETATM 1514 H1 HOH A 505 22.442 27.167 26.935 1.00 0.00 H -HETATM 1515 H2 HOH A 505 22.275 28.501 27.632 1.00 0.00 H -HETATM 1516 O HOH A 506 17.095 23.883 19.082 1.00 0.00 O -HETATM 1517 H1 HOH A 506 16.362 23.625 19.640 1.00 0.00 H -HETATM 1518 H2 HOH A 506 17.377 24.728 19.431 1.00 0.00 H -HETATM 1519 O HOH A 507 7.573 1.308 28.999 1.00 0.00 O -HETATM 1520 H1 HOH A 507 7.774 1.906 28.280 1.00 0.00 H -HETATM 1521 H2 HOH A 507 8.368 1.296 29.531 1.00 0.00 H -HETATM 1522 O HOH A 508 4.228 6.765 14.972 1.00 0.00 O -HETATM 1523 H1 HOH A 508 4.044 6.647 15.904 1.00 0.00 H -HETATM 1524 H2 HOH A 508 4.761 7.559 14.930 1.00 0.00 H -HETATM 1525 O HOH A 509 22.261 16.287 22.406 1.00 0.00 O -HETATM 1526 H1 HOH A 509 22.799 17.045 22.635 1.00 0.00 H -HETATM 1527 H2 HOH A 509 22.070 16.401 21.475 1.00 0.00 H -HETATM 1528 O HOH A 510 18.753 1.390 19.705 1.00 0.00 O -HETATM 1529 H1 HOH A 510 18.325 1.967 19.072 1.00 0.00 H -HETATM 1530 H2 HOH A 510 18.234 0.586 19.685 1.00 0.00 H -HETATM 1531 O HOH A 511 12.503 26.411 27.044 1.00 0.00 O -HETATM 1532 H1 HOH A 511 13.026 27.191 27.231 1.00 0.00 H -HETATM 1533 H2 HOH A 511 12.024 26.629 26.245 1.00 0.00 H -HETATM 1534 O HOH A 512 14.197 28.225 9.255 1.00 0.00 O -HETATM 1535 H1 HOH A 512 14.143 27.600 9.978 1.00 0.00 H -HETATM 1536 H2 HOH A 512 14.232 29.082 9.679 1.00 0.00 H -HETATM 1537 O HOH A 513 19.324 7.342 11.323 1.00 0.00 O -HETATM 1538 H1 HOH A 513 19.672 8.221 11.475 1.00 0.00 H -HETATM 1539 H2 HOH A 513 19.001 7.062 12.180 1.00 0.00 H -HETATM 1540 O HOH A 514 24.802 17.774 13.731 1.00 0.00 O -HETATM 1541 H1 HOH A 514 25.631 18.080 13.362 1.00 0.00 H -HETATM 1542 H2 HOH A 514 24.138 18.077 13.112 1.00 0.00 H -HETATM 1543 O HOH A 515 0.670 9.687 16.143 1.00 0.00 O -HETATM 1544 H1 HOH A 515 1.043 8.888 16.515 1.00 0.00 H -HETATM 1545 H2 HOH A 515 0.972 10.385 16.724 1.00 0.00 H -HETATM 1546 O HOH A 516 29.540 4.882 15.132 1.00 0.00 O -HETATM 1547 H1 HOH A 516 29.427 5.833 15.124 1.00 0.00 H -HETATM 1548 H2 HOH A 516 30.217 4.715 14.476 1.00 0.00 H -HETATM 1549 O HOH A 517 27.493 27.506 20.358 1.00 0.00 O -HETATM 1550 H1 HOH A 517 27.649 27.843 19.476 1.00 0.00 H -HETATM 1551 H2 HOH A 517 27.932 28.131 20.935 1.00 0.00 H -HETATM 1552 O HOH A 518 17.492 2.800 0.015 1.00 0.00 O -HETATM 1553 H1 HOH A 518 18.412 3.039 0.130 1.00 0.00 H -HETATM 1554 H2 HOH A 518 17.504 1.851 -0.108 1.00 0.00 H -HETATM 1555 O HOH A 519 25.596 29.979 13.337 1.00 0.00 O -HETATM 1556 H1 HOH A 519 25.303 30.231 14.213 1.00 0.00 H -HETATM 1557 H2 HOH A 519 25.682 29.026 13.378 1.00 0.00 H -HETATM 1558 O HOH A 520 6.951 4.576 17.871 1.00 0.00 O -HETATM 1559 H1 HOH A 520 6.204 4.787 18.432 1.00 0.00 H -HETATM 1560 H2 HOH A 520 7.242 5.422 17.530 1.00 0.00 H -HETATM 1561 O HOH A 521 1.025 2.269 5.761 1.00 0.00 O -HETATM 1562 H1 HOH A 521 1.319 1.409 5.461 1.00 0.00 H -HETATM 1563 H2 HOH A 521 1.486 2.890 5.198 1.00 0.00 H -HETATM 1564 O HOH A 522 28.626 8.186 6.058 1.00 0.00 O -HETATM 1565 H1 HOH A 522 27.710 7.975 6.234 1.00 0.00 H -HETATM 1566 H2 HOH A 522 29.108 7.401 6.318 1.00 0.00 H -HETATM 1567 O HOH A 523 3.446 26.319 7.930 1.00 0.00 O -HETATM 1568 H1 HOH A 523 2.637 25.941 7.585 1.00 0.00 H -HETATM 1569 H2 HOH A 523 3.227 26.574 8.827 1.00 0.00 H -HETATM 1570 O HOH A 524 21.614 7.042 15.239 1.00 0.00 O -HETATM 1571 H1 HOH A 524 22.405 7.324 14.779 1.00 0.00 H -HETATM 1572 H2 HOH A 524 21.370 6.219 14.816 1.00 0.00 H -HETATM 1573 O HOH A 525 11.950 25.226 17.070 1.00 0.00 O -HETATM 1574 H1 HOH A 525 11.107 24.817 16.874 1.00 0.00 H -HETATM 1575 H2 HOH A 525 11.860 26.125 16.755 1.00 0.00 H -HETATM 1576 O HOH A 526 11.077 12.138 26.402 1.00 0.00 O -HETATM 1577 H1 HOH A 526 11.603 11.338 26.405 1.00 0.00 H -HETATM 1578 H2 HOH A 526 10.487 12.040 27.149 1.00 0.00 H -HETATM 1579 O HOH A 527 6.375 26.621 24.747 1.00 0.00 O -HETATM 1580 H1 HOH A 527 6.034 26.126 24.003 1.00 0.00 H -HETATM 1581 H2 HOH A 527 6.361 27.533 24.456 1.00 0.00 H -HETATM 1582 O HOH A 528 14.138 1.924 26.673 1.00 0.00 O -HETATM 1583 H1 HOH A 528 14.111 2.792 26.272 1.00 0.00 H -HETATM 1584 H2 HOH A 528 14.987 1.565 26.414 1.00 0.00 H -HETATM 1585 O HOH A 529 6.487 30.739 3.879 1.00 0.00 O -HETATM 1586 H1 HOH A 529 6.304 30.211 4.656 1.00 0.00 H -HETATM 1587 H2 HOH A 529 7.377 31.063 4.013 1.00 0.00 H -HETATM 1588 O HOH A 530 28.861 28.957 22.157 1.00 0.00 O -HETATM 1589 H1 HOH A 530 29.718 28.663 21.850 1.00 0.00 H -HETATM 1590 H2 HOH A 530 28.892 28.838 23.106 1.00 0.00 H -HETATM 1591 O HOH A 531 16.682 1.175 25.597 1.00 0.00 O -HETATM 1592 H1 HOH A 531 16.818 1.451 24.691 1.00 0.00 H -HETATM 1593 H2 HOH A 531 17.121 1.846 26.121 1.00 0.00 H -HETATM 1594 O HOH A 532 11.615 20.333 25.521 1.00 0.00 O -HETATM 1595 H1 HOH A 532 12.458 20.755 25.685 1.00 0.00 H -HETATM 1596 H2 HOH A 532 11.739 19.860 24.698 1.00 0.00 H -HETATM 1597 O HOH A 533 0.994 21.535 4.641 1.00 0.00 O -HETATM 1598 H1 HOH A 533 0.943 22.112 3.879 1.00 0.00 H -HETATM 1599 H2 HOH A 533 1.296 20.698 4.288 1.00 0.00 H -HETATM 1600 O HOH A 534 17.196 12.103 26.614 1.00 0.00 O -HETATM 1601 H1 HOH A 534 17.770 12.415 27.314 1.00 0.00 H -HETATM 1602 H2 HOH A 534 16.314 12.172 26.978 1.00 0.00 H -HETATM 1603 O HOH A 535 25.718 29.244 28.237 1.00 0.00 O -HETATM 1604 H1 HOH A 535 24.808 29.542 28.242 1.00 0.00 H -HETATM 1605 H2 HOH A 535 26.233 30.048 28.305 1.00 0.00 H -HETATM 1606 O HOH A 536 9.452 11.021 9.273 1.00 0.00 O -HETATM 1607 H1 HOH A 536 9.400 11.877 9.698 1.00 0.00 H -HETATM 1608 H2 HOH A 536 10.372 10.932 9.023 1.00 0.00 H -HETATM 1609 O HOH A 537 29.602 21.253 11.164 1.00 0.00 O -HETATM 1610 H1 HOH A 537 30.157 20.676 11.688 1.00 0.00 H -HETATM 1611 H2 HOH A 537 30.127 21.452 10.389 1.00 0.00 H -HETATM 1612 O HOH A 538 19.519 1.142 28.069 1.00 0.00 O -HETATM 1613 H1 HOH A 538 18.933 1.859 27.829 1.00 0.00 H -HETATM 1614 H2 HOH A 538 19.629 0.641 27.261 1.00 0.00 H -HETATM 1615 O HOH A 539 28.522 0.691 21.072 1.00 0.00 O -HETATM 1616 H1 HOH A 539 28.365 1.392 21.704 1.00 0.00 H -HETATM 1617 H2 HOH A 539 28.804 -0.053 21.605 1.00 0.00 H -HETATM 1618 O HOH A 540 2.556 2.813 14.090 1.00 0.00 O -HETATM 1619 H1 HOH A 540 2.250 2.414 14.904 1.00 0.00 H -HETATM 1620 H2 HOH A 540 2.779 2.071 13.527 1.00 0.00 H -HETATM 1621 O HOH A 541 29.437 2.075 4.714 1.00 0.00 O -HETATM 1622 H1 HOH A 541 30.312 2.334 5.003 1.00 0.00 H -HETATM 1623 H2 HOH A 541 29.423 1.123 4.814 1.00 0.00 H -HETATM 1624 O HOH A 542 11.416 4.029 11.957 1.00 0.00 O -HETATM 1625 H1 HOH A 542 12.283 4.432 11.904 1.00 0.00 H -HETATM 1626 H2 HOH A 542 11.196 3.813 11.051 1.00 0.00 H -HETATM 1627 O HOH A 543 23.792 18.798 16.094 1.00 0.00 O -HETATM 1628 H1 HOH A 543 24.035 18.445 15.238 1.00 0.00 H -HETATM 1629 H2 HOH A 543 24.350 19.568 16.204 1.00 0.00 H -HETATM 1630 O HOH A 544 24.491 7.476 29.102 1.00 0.00 O -HETATM 1631 H1 HOH A 544 24.814 6.617 29.375 1.00 0.00 H -HETATM 1632 H2 HOH A 544 25.254 8.050 29.163 1.00 0.00 H -HETATM 1633 O HOH A 545 5.369 27.828 3.922 1.00 0.00 O -HETATM 1634 H1 HOH A 545 6.276 27.907 3.627 1.00 0.00 H -HETATM 1635 H2 HOH A 545 4.855 28.249 3.233 1.00 0.00 H -HETATM 1636 O HOH A 546 29.515 4.466 11.692 1.00 0.00 O -HETATM 1637 H1 HOH A 546 29.668 5.253 11.169 1.00 0.00 H -HETATM 1638 H2 HOH A 546 30.240 4.448 12.317 1.00 0.00 H -HETATM 1639 O HOH A 547 6.598 13.886 17.058 1.00 0.00 O -HETATM 1640 H1 HOH A 547 6.691 13.702 17.993 1.00 0.00 H -HETATM 1641 H2 HOH A 547 5.748 14.319 16.982 1.00 0.00 H -HETATM 1642 O HOH A 548 8.737 8.551 25.334 1.00 0.00 O -HETATM 1643 H1 HOH A 548 8.492 7.704 24.961 1.00 0.00 H -HETATM 1644 H2 HOH A 548 9.535 8.797 24.866 1.00 0.00 H -HETATM 1645 O HOH A 549 17.101 22.791 28.629 1.00 0.00 O -HETATM 1646 H1 HOH A 549 16.826 22.903 27.719 1.00 0.00 H -HETATM 1647 H2 HOH A 549 17.396 21.882 28.680 1.00 0.00 H -HETATM 1648 O HOH A 550 11.332 13.926 17.345 1.00 0.00 O -HETATM 1649 H1 HOH A 550 12.230 14.247 17.264 1.00 0.00 H -HETATM 1650 H2 HOH A 550 11.101 13.632 16.464 1.00 0.00 H -HETATM 1651 O HOH A 551 15.242 29.026 23.031 1.00 0.00 O -HETATM 1652 H1 HOH A 551 14.510 28.412 23.078 1.00 0.00 H -HETATM 1653 H2 HOH A 551 14.836 29.868 22.824 1.00 0.00 H -HETATM 1654 O HOH A 552 13.430 29.137 27.368 1.00 0.00 O -HETATM 1655 H1 HOH A 552 14.158 29.127 26.746 1.00 0.00 H -HETATM 1656 H2 HOH A 552 12.924 29.915 27.133 1.00 0.00 H -HETATM 1657 O HOH A 553 9.201 19.493 5.004 1.00 0.00 O -HETATM 1658 H1 HOH A 553 8.255 19.572 5.132 1.00 0.00 H -HETATM 1659 H2 HOH A 553 9.407 18.601 5.284 1.00 0.00 H -HETATM 1660 O HOH A 554 -0.303 8.056 23.944 1.00 0.00 O -HETATM 1661 H1 HOH A 554 0.010 8.597 24.669 1.00 0.00 H -HETATM 1662 H2 HOH A 554 0.347 8.183 23.253 1.00 0.00 H -HETATM 1663 O HOH A 555 9.372 27.691 15.905 1.00 0.00 O -HETATM 1664 H1 HOH A 555 8.992 27.415 16.740 1.00 0.00 H -HETATM 1665 H2 HOH A 555 10.277 27.918 16.117 1.00 0.00 H -HETATM 1666 O HOH A 556 8.644 24.315 4.162 1.00 0.00 O -HETATM 1667 H1 HOH A 556 8.242 24.720 3.393 1.00 0.00 H -HETATM 1668 H2 HOH A 556 8.196 23.474 4.252 1.00 0.00 H -HETATM 1669 O HOH A 557 14.398 0.761 22.719 1.00 0.00 O -HETATM 1670 H1 HOH A 557 15.295 0.966 22.981 1.00 0.00 H -HETATM 1671 H2 HOH A 557 13.950 1.606 22.714 1.00 0.00 H -HETATM 1672 O HOH A 558 14.622 17.070 25.509 1.00 0.00 O -HETATM 1673 H1 HOH A 558 14.958 16.331 26.017 1.00 0.00 H -HETATM 1674 H2 HOH A 558 14.723 17.825 26.088 1.00 0.00 H -HETATM 1675 O HOH A 559 22.934 14.753 9.900 1.00 0.00 O -HETATM 1676 H1 HOH A 559 23.703 14.228 9.677 1.00 0.00 H -HETATM 1677 H2 HOH A 559 23.293 15.586 10.206 1.00 0.00 H -HETATM 1678 O HOH A 560 2.742 3.662 3.975 1.00 0.00 O -HETATM 1679 H1 HOH A 560 3.186 4.189 4.638 1.00 0.00 H -HETATM 1680 H2 HOH A 560 3.346 2.941 3.797 1.00 0.00 H -HETATM 1681 O HOH A 561 23.062 18.824 11.810 1.00 0.00 O -HETATM 1682 H1 HOH A 561 22.376 18.624 11.173 1.00 0.00 H -HETATM 1683 H2 HOH A 561 22.888 19.728 12.073 1.00 0.00 H -HETATM 1684 O HOH A 562 6.207 30.047 1.315 1.00 0.00 O -HETATM 1685 H1 HOH A 562 5.316 29.709 1.407 1.00 0.00 H -HETATM 1686 H2 HOH A 562 6.443 30.341 2.195 1.00 0.00 H -HETATM 1687 O HOH A 563 11.965 26.425 12.508 1.00 0.00 O -HETATM 1688 H1 HOH A 563 12.150 27.004 13.247 1.00 0.00 H -HETATM 1689 H2 HOH A 563 11.787 25.574 12.908 1.00 0.00 H -HETATM 1690 O HOH A 564 8.544 21.378 23.451 1.00 0.00 O -HETATM 1691 H1 HOH A 564 8.149 21.333 22.580 1.00 0.00 H -HETATM 1692 H2 HOH A 564 8.771 20.472 23.659 1.00 0.00 H -HETATM 1693 O HOH A 565 22.428 2.561 3.868 1.00 0.00 O -HETATM 1694 H1 HOH A 565 22.955 2.010 3.289 1.00 0.00 H -HETATM 1695 H2 HOH A 565 21.604 2.085 3.968 1.00 0.00 H -HETATM 1696 O HOH A 566 12.921 1.278 9.039 1.00 0.00 O -HETATM 1697 H1 HOH A 566 13.581 1.859 8.661 1.00 0.00 H -HETATM 1698 H2 HOH A 566 13.396 0.773 9.699 1.00 0.00 H -HETATM 1699 O HOH A 567 20.056 24.160 7.526 1.00 0.00 O -HETATM 1700 H1 HOH A 567 19.921 23.699 6.698 1.00 0.00 H -HETATM 1701 H2 HOH A 567 20.427 23.499 8.111 1.00 0.00 H -HETATM 1702 O HOH A 568 28.792 7.490 14.768 1.00 0.00 O -HETATM 1703 H1 HOH A 568 29.001 8.126 14.084 1.00 0.00 H -HETATM 1704 H2 HOH A 568 27.850 7.346 14.681 1.00 0.00 H -HETATM 1705 O HOH A 569 20.874 0.225 12.495 1.00 0.00 O -HETATM 1706 H1 HOH A 569 20.711 0.750 11.712 1.00 0.00 H -HETATM 1707 H2 HOH A 569 21.048 -0.655 12.162 1.00 0.00 H -HETATM 1708 O HOH A 570 7.049 7.892 21.258 1.00 0.00 O -HETATM 1709 H1 HOH A 570 7.065 7.419 22.090 1.00 0.00 H -HETATM 1710 H2 HOH A 570 7.963 7.911 20.975 1.00 0.00 H -HETATM 1711 O HOH A 571 5.858 5.747 11.232 1.00 0.00 O -HETATM 1712 H1 HOH A 571 5.813 6.703 11.209 1.00 0.00 H -HETATM 1713 H2 HOH A 571 4.976 5.460 10.994 1.00 0.00 H -HETATM 1714 O HOH A 572 15.175 20.500 19.159 1.00 0.00 O -HETATM 1715 H1 HOH A 572 15.460 20.012 19.932 1.00 0.00 H -HETATM 1716 H2 HOH A 572 14.835 21.324 19.507 1.00 0.00 H -HETATM 1717 O HOH A 573 30.278 4.364 23.146 1.00 0.00 O -HETATM 1718 H1 HOH A 573 30.957 3.746 23.418 1.00 0.00 H -HETATM 1719 H2 HOH A 573 30.719 4.950 22.530 1.00 0.00 H -HETATM 1720 O HOH A 574 10.655 10.117 4.181 1.00 0.00 O -HETATM 1721 H1 HOH A 574 10.457 10.157 3.245 1.00 0.00 H -HETATM 1722 H2 HOH A 574 11.490 9.651 4.230 1.00 0.00 H -HETATM 1723 O HOH A 575 13.539 23.103 16.713 1.00 0.00 O -HETATM 1724 H1 HOH A 575 13.051 23.917 16.836 1.00 0.00 H -HETATM 1725 H2 HOH A 575 14.449 23.339 16.892 1.00 0.00 H -HETATM 1726 O HOH A 576 29.289 2.648 1.995 1.00 0.00 O -HETATM 1727 H1 HOH A 576 29.262 2.361 2.908 1.00 0.00 H -HETATM 1728 H2 HOH A 576 30.013 3.272 1.960 1.00 0.00 H -HETATM 1729 O HOH A 577 22.463 26.639 11.953 1.00 0.00 O -HETATM 1730 H1 HOH A 577 23.208 26.043 11.880 1.00 0.00 H -HETATM 1731 H2 HOH A 577 22.056 26.415 12.790 1.00 0.00 H -HETATM 1732 O HOH A 578 7.912 17.877 8.491 1.00 0.00 O -HETATM 1733 H1 HOH A 578 8.254 17.054 8.143 1.00 0.00 H -HETATM 1734 H2 HOH A 578 7.103 17.631 8.939 1.00 0.00 H -HETATM 1735 O HOH A 579 25.266 15.614 15.522 1.00 0.00 O -HETATM 1736 H1 HOH A 579 25.678 16.216 16.142 1.00 0.00 H -HETATM 1737 H2 HOH A 579 24.895 16.182 14.846 1.00 0.00 H -HETATM 1738 O HOH A 580 17.962 10.470 16.272 1.00 0.00 O -HETATM 1739 H1 HOH A 580 18.737 10.080 15.868 1.00 0.00 H -HETATM 1740 H2 HOH A 580 17.810 11.274 15.774 1.00 0.00 H -HETATM 1741 O HOH A 581 2.716 27.857 18.171 1.00 0.00 O -HETATM 1742 H1 HOH A 581 2.024 27.200 18.253 1.00 0.00 H -HETATM 1743 H2 HOH A 581 2.257 28.696 18.212 1.00 0.00 H -HETATM 1744 O HOH A 582 3.425 2.461 26.197 1.00 0.00 O -HETATM 1745 H1 HOH A 582 3.502 3.304 26.645 1.00 0.00 H -HETATM 1746 H2 HOH A 582 2.534 2.169 26.387 1.00 0.00 H -HETATM 1747 O HOH A 583 6.818 9.060 6.435 1.00 0.00 O -HETATM 1748 H1 HOH A 583 6.884 8.870 7.371 1.00 0.00 H -HETATM 1749 H2 HOH A 583 7.036 8.232 6.007 1.00 0.00 H -HETATM 1750 O HOH A 584 26.794 8.593 3.032 1.00 0.00 O -HETATM 1751 H1 HOH A 584 26.054 8.509 2.430 1.00 0.00 H -HETATM 1752 H2 HOH A 584 26.582 9.359 3.565 1.00 0.00 H -HETATM 1753 O HOH A 585 9.303 24.019 11.195 1.00 0.00 O -HETATM 1754 H1 HOH A 585 9.540 24.909 10.936 1.00 0.00 H -HETATM 1755 H2 HOH A 585 8.429 23.886 10.828 1.00 0.00 H -HETATM 1756 O HOH A 586 2.867 9.547 7.019 1.00 0.00 O -HETATM 1757 H1 HOH A 586 3.429 10.280 6.768 1.00 0.00 H -HETATM 1758 H2 HOH A 586 2.666 9.105 6.194 1.00 0.00 H -HETATM 1759 O HOH A 587 1.246 23.522 28.291 1.00 0.00 O -HETATM 1760 H1 HOH A 587 0.943 24.350 28.665 1.00 0.00 H -HETATM 1761 H2 HOH A 587 1.757 23.778 27.524 1.00 0.00 H -HETATM 1762 O HOH A 588 14.171 20.419 22.597 1.00 0.00 O -HETATM 1763 H1 HOH A 588 13.648 21.197 22.792 1.00 0.00 H -HETATM 1764 H2 HOH A 588 13.695 19.979 21.893 1.00 0.00 H -HETATM 1765 O HOH A 589 6.865 10.516 26.130 1.00 0.00 O -HETATM 1766 H1 HOH A 589 6.945 10.092 26.984 1.00 0.00 H -HETATM 1767 H2 HOH A 589 7.463 10.028 25.563 1.00 0.00 H -HETATM 1768 O HOH A 590 17.101 10.353 19.078 1.00 0.00 O -HETATM 1769 H1 HOH A 590 17.898 10.404 19.607 1.00 0.00 H -HETATM 1770 H2 HOH A 590 17.408 10.427 18.174 1.00 0.00 H -HETATM 1771 O HOH A 591 27.730 23.953 6.100 1.00 0.00 O -HETATM 1772 H1 HOH A 591 28.198 23.139 6.290 1.00 0.00 H -HETATM 1773 H2 HOH A 591 27.750 24.024 5.146 1.00 0.00 H -HETATM 1774 O HOH A 592 14.770 12.814 16.605 1.00 0.00 O -HETATM 1775 H1 HOH A 592 14.200 13.581 16.547 1.00 0.00 H -HETATM 1776 H2 HOH A 592 14.964 12.730 17.539 1.00 0.00 H -HETATM 1777 O HOH A 593 9.606 15.714 28.913 1.00 0.00 O -HETATM 1778 H1 HOH A 593 8.804 15.783 28.395 1.00 0.00 H -HETATM 1779 H2 HOH A 593 9.551 16.437 29.538 1.00 0.00 H -HETATM 1780 O HOH A 594 3.312 26.801 23.280 1.00 0.00 O -HETATM 1781 H1 HOH A 594 2.635 26.126 23.331 1.00 0.00 H -HETATM 1782 H2 HOH A 594 4.131 26.313 23.194 1.00 0.00 H -HETATM 1783 O HOH A 595 14.617 29.786 4.660 1.00 0.00 O -HETATM 1784 H1 HOH A 595 15.304 30.117 4.082 1.00 0.00 H -HETATM 1785 H2 HOH A 595 13.970 30.490 4.692 1.00 0.00 H -HETATM 1786 O HOH A 596 2.081 1.249 16.346 1.00 0.00 O -HETATM 1787 H1 HOH A 596 2.032 1.851 17.089 1.00 0.00 H -HETATM 1788 H2 HOH A 596 2.886 0.752 16.493 1.00 0.00 H -HETATM 1789 O HOH A 597 1.061 7.338 30.713 1.00 0.00 O -HETATM 1790 H1 HOH A 597 0.830 6.418 30.590 1.00 0.00 H -HETATM 1791 H2 HOH A 597 0.308 7.716 31.168 1.00 0.00 H -HETATM 1792 O HOH A 598 15.603 27.586 19.636 1.00 0.00 O -HETATM 1793 H1 HOH A 598 16.238 27.347 18.961 1.00 0.00 H -HETATM 1794 H2 HOH A 598 14.906 26.935 19.552 1.00 0.00 H -HETATM 1795 O HOH A 599 13.457 25.697 19.294 1.00 0.00 O -HETATM 1796 H1 HOH A 599 12.989 25.701 18.459 1.00 0.00 H -HETATM 1797 H2 HOH A 599 12.970 26.310 19.845 1.00 0.00 H -HETATM 1798 O HOH A 600 0.328 15.612 17.501 1.00 0.00 O -HETATM 1799 H1 HOH A 600 0.636 14.888 16.956 1.00 0.00 H -HETATM 1800 H2 HOH A 600 1.077 16.204 17.561 1.00 0.00 H -HETATM 1801 O HOH A 601 1.668 30.763 4.663 1.00 0.00 O -HETATM 1802 H1 HOH A 601 2.003 30.818 3.769 1.00 0.00 H -HETATM 1803 H2 HOH A 601 2.285 30.188 5.116 1.00 0.00 H -HETATM 1804 O HOH A 602 6.517 29.829 6.362 1.00 0.00 O -HETATM 1805 H1 HOH A 602 7.087 29.124 6.671 1.00 0.00 H -HETATM 1806 H2 HOH A 602 6.616 30.521 7.016 1.00 0.00 H -HETATM 1807 O HOH A 603 12.394 9.800 25.780 1.00 0.00 O -HETATM 1808 H1 HOH A 603 11.748 9.630 25.095 1.00 0.00 H -HETATM 1809 H2 HOH A 603 13.212 9.444 25.434 1.00 0.00 H -HETATM 1810 O HOH A 604 9.284 26.139 6.207 1.00 0.00 O -HETATM 1811 H1 HOH A 604 8.978 25.487 5.576 1.00 0.00 H -HETATM 1812 H2 HOH A 604 9.723 26.801 5.673 1.00 0.00 H -HETATM 1813 O HOH A 605 28.099 4.207 5.676 1.00 0.00 O -HETATM 1814 H1 HOH A 605 27.803 4.759 4.951 1.00 0.00 H -HETATM 1815 H2 HOH A 605 28.516 3.458 5.252 1.00 0.00 H -HETATM 1816 O HOH A 606 1.048 13.697 30.148 1.00 0.00 O -HETATM 1817 H1 HOH A 606 0.479 12.936 30.263 1.00 0.00 H -HETATM 1818 H2 HOH A 606 0.550 14.427 30.516 1.00 0.00 H -HETATM 1819 O HOH A 607 17.835 9.967 6.913 1.00 0.00 O -HETATM 1820 H1 HOH A 607 18.278 10.764 7.204 1.00 0.00 H -HETATM 1821 H2 HOH A 607 18.502 9.283 6.979 1.00 0.00 H -HETATM 1822 O HOH A 608 7.145 16.356 27.703 1.00 0.00 O -HETATM 1823 H1 HOH A 608 6.738 17.221 27.750 1.00 0.00 H -HETATM 1824 H2 HOH A 608 6.449 15.781 27.385 1.00 0.00 H -HETATM 1825 O HOH A 609 24.655 30.757 15.630 1.00 0.00 O -HETATM 1826 H1 HOH A 609 24.602 30.377 16.507 1.00 0.00 H -HETATM 1827 H2 HOH A 609 23.743 30.892 15.371 1.00 0.00 H -HETATM 1828 O HOH A 610 18.275 0.588 13.235 1.00 0.00 O -HETATM 1829 H1 HOH A 610 19.226 0.508 13.163 1.00 0.00 H -HETATM 1830 H2 HOH A 610 18.060 1.369 12.725 1.00 0.00 H -HETATM 1831 O HOH A 611 20.490 17.111 29.948 1.00 0.00 O -HETATM 1832 H1 HOH A 611 20.928 17.791 30.460 1.00 0.00 H -HETATM 1833 H2 HOH A 611 21.158 16.438 29.822 1.00 0.00 H -HETATM 1834 O HOH A 612 30.371 21.469 27.774 1.00 0.00 O -HETATM 1835 H1 HOH A 612 31.164 21.963 27.982 1.00 0.00 H -HETATM 1836 H2 HOH A 612 30.073 21.833 26.940 1.00 0.00 H -HETATM 1837 O HOH A 613 1.025 4.477 -0.229 1.00 0.00 O -HETATM 1838 H1 HOH A 613 1.944 4.670 -0.415 1.00 0.00 H -HETATM 1839 H2 HOH A 613 0.972 4.464 0.726 1.00 0.00 H -HETATM 1840 O HOH A 614 0.022 27.018 21.072 1.00 0.00 O -HETATM 1841 H1 HOH A 614 0.365 26.676 20.247 1.00 0.00 H -HETATM 1842 H2 HOH A 614 -0.300 26.246 21.537 1.00 0.00 H -HETATM 1843 O HOH A 615 9.275 1.525 6.718 1.00 0.00 O -HETATM 1844 H1 HOH A 615 10.117 1.074 6.785 1.00 0.00 H -HETATM 1845 H2 HOH A 615 8.987 1.633 7.625 1.00 0.00 H -HETATM 1846 O HOH A 616 10.596 13.127 14.955 1.00 0.00 O -HETATM 1847 H1 HOH A 616 10.851 13.604 14.164 1.00 0.00 H -HETATM 1848 H2 HOH A 616 9.647 13.032 14.882 1.00 0.00 H -HETATM 1849 O HOH A 617 8.667 5.219 15.133 1.00 0.00 O -HETATM 1850 H1 HOH A 617 8.106 5.736 15.712 1.00 0.00 H -HETATM 1851 H2 HOH A 617 8.062 4.823 14.506 1.00 0.00 H -HETATM 1852 O HOH A 618 30.195 7.119 2.562 1.00 0.00 O -HETATM 1853 H1 HOH A 618 29.625 7.434 1.860 1.00 0.00 H -HETATM 1854 H2 HOH A 618 30.574 7.914 2.937 1.00 0.00 H -HETATM 1855 O HOH A 619 26.072 29.568 24.596 1.00 0.00 O -HETATM 1856 H1 HOH A 619 26.130 28.771 25.123 1.00 0.00 H -HETATM 1857 H2 HOH A 619 25.818 29.262 23.726 1.00 0.00 H -HETATM 1858 O HOH A 620 16.167 12.829 18.879 1.00 0.00 O -HETATM 1859 H1 HOH A 620 16.296 11.920 19.150 1.00 0.00 H -HETATM 1860 H2 HOH A 620 15.877 13.277 19.674 1.00 0.00 H -HETATM 1861 O HOH A 621 3.721 8.131 0.169 1.00 0.00 O -HETATM 1862 H1 HOH A 621 2.812 7.829 0.183 1.00 0.00 H -HETATM 1863 H2 HOH A 621 4.003 8.084 1.082 1.00 0.00 H -HETATM 1864 O HOH A 622 26.767 7.082 25.353 1.00 0.00 O -HETATM 1865 H1 HOH A 622 27.625 6.663 25.296 1.00 0.00 H -HETATM 1866 H2 HOH A 622 26.151 6.406 25.070 1.00 0.00 H -HETATM 1867 O HOH A 623 19.795 23.170 12.046 1.00 0.00 O -HETATM 1868 H1 HOH A 623 19.865 22.878 11.137 1.00 0.00 H -HETATM 1869 H2 HOH A 623 19.103 23.831 12.034 1.00 0.00 H -HETATM 1870 O HOH A 624 9.902 1.554 30.205 1.00 0.00 O -HETATM 1871 H1 HOH A 624 10.217 1.858 31.056 1.00 0.00 H -HETATM 1872 H2 HOH A 624 10.356 0.722 30.065 1.00 0.00 H -HETATM 1873 O HOH A 625 22.753 13.840 5.856 1.00 0.00 O -HETATM 1874 H1 HOH A 625 23.483 14.358 6.194 1.00 0.00 H -HETATM 1875 H2 HOH A 625 22.261 14.449 5.304 1.00 0.00 H -HETATM 1876 O HOH A 626 7.985 18.211 1.835 1.00 0.00 O -HETATM 1877 H1 HOH A 626 7.936 17.632 2.595 1.00 0.00 H -HETATM 1878 H2 HOH A 626 7.330 17.867 1.228 1.00 0.00 H -HETATM 1879 O HOH A 627 24.582 28.346 4.961 1.00 0.00 O -HETATM 1880 H1 HOH A 627 24.959 27.481 4.802 1.00 0.00 H -HETATM 1881 H2 HOH A 627 24.345 28.668 4.091 1.00 0.00 H -HETATM 1882 O HOH A 628 25.032 21.898 11.384 1.00 0.00 O -HETATM 1883 H1 HOH A 628 24.303 21.581 11.918 1.00 0.00 H -HETATM 1884 H2 HOH A 628 24.614 22.332 10.641 1.00 0.00 H -HETATM 1885 O HOH A 629 18.588 6.068 17.753 1.00 0.00 O -HETATM 1886 H1 HOH A 629 18.881 5.425 17.107 1.00 0.00 H -HETATM 1887 H2 HOH A 629 18.302 6.818 17.232 1.00 0.00 H -HETATM 1888 O HOH A 630 19.565 28.608 9.265 1.00 0.00 O -HETATM 1889 H1 HOH A 630 19.006 29.148 8.705 1.00 0.00 H -HETATM 1890 H2 HOH A 630 19.857 27.896 8.696 1.00 0.00 H -HETATM 1891 O HOH A 631 29.219 10.711 27.439 1.00 0.00 O -HETATM 1892 H1 HOH A 631 28.509 10.127 27.706 1.00 0.00 H -HETATM 1893 H2 HOH A 631 28.784 11.408 26.948 1.00 0.00 H -HETATM 1894 O HOH A 632 26.700 1.440 25.260 1.00 0.00 O -HETATM 1895 H1 HOH A 632 26.056 1.849 25.840 1.00 0.00 H -HETATM 1896 H2 HOH A 632 26.302 0.606 25.011 1.00 0.00 H -HETATM 1897 O HOH A 633 26.362 13.635 7.179 1.00 0.00 O -HETATM 1898 H1 HOH A 633 25.860 14.434 7.014 1.00 0.00 H -HETATM 1899 H2 HOH A 633 27.276 13.916 7.154 1.00 0.00 H -HETATM 1900 O HOH A 634 27.904 15.935 2.523 1.00 0.00 O -HETATM 1901 H1 HOH A 634 27.693 15.153 2.013 1.00 0.00 H -HETATM 1902 H2 HOH A 634 28.802 15.791 2.823 1.00 0.00 H -HETATM 1903 O HOH A 635 27.584 17.281 16.770 1.00 0.00 O -HETATM 1904 H1 HOH A 635 28.342 17.834 16.959 1.00 0.00 H -HETATM 1905 H2 HOH A 635 27.042 17.340 17.556 1.00 0.00 H -HETATM 1906 O HOH A 636 13.973 1.703 29.419 1.00 0.00 O -HETATM 1907 H1 HOH A 636 13.880 1.817 28.473 1.00 0.00 H -HETATM 1908 H2 HOH A 636 13.884 2.587 29.777 1.00 0.00 H -HETATM 1909 O HOH A 637 26.147 7.176 6.790 1.00 0.00 O -HETATM 1910 H1 HOH A 637 25.359 7.720 6.766 1.00 0.00 H -HETATM 1911 H2 HOH A 637 25.890 6.362 6.358 1.00 0.00 H -HETATM 1912 O HOH A 638 24.374 20.809 30.362 1.00 0.00 O -HETATM 1913 H1 HOH A 638 23.482 21.117 30.202 1.00 0.00 H -HETATM 1914 H2 HOH A 638 24.829 21.569 30.725 1.00 0.00 H -HETATM 1915 O HOH A 639 20.421 9.946 0.589 1.00 0.00 O -HETATM 1916 H1 HOH A 639 21.009 9.249 0.299 1.00 0.00 H -HETATM 1917 H2 HOH A 639 19.676 9.896 -0.010 1.00 0.00 H -HETATM 1918 O HOH A 640 4.702 -0.069 25.765 1.00 0.00 O -HETATM 1919 H1 HOH A 640 4.424 0.847 25.787 1.00 0.00 H -HETATM 1920 H2 HOH A 640 4.026 -0.536 26.255 1.00 0.00 H -HETATM 1921 O HOH A 641 14.443 11.285 22.118 1.00 0.00 O -HETATM 1922 H1 HOH A 641 13.694 11.278 21.522 1.00 0.00 H -HETATM 1923 H2 HOH A 641 14.408 12.144 22.538 1.00 0.00 H -HETATM 1924 O HOH A 642 6.754 15.516 20.877 1.00 0.00 O -HETATM 1925 H1 HOH A 642 6.679 15.565 21.830 1.00 0.00 H -HETATM 1926 H2 HOH A 642 7.681 15.677 20.700 1.00 0.00 H -HETATM 1927 O HOH A 643 21.205 27.396 23.057 1.00 0.00 O -HETATM 1928 H1 HOH A 643 21.410 28.223 22.621 1.00 0.00 H -HETATM 1929 H2 HOH A 643 22.052 27.065 23.355 1.00 0.00 H -HETATM 1930 O HOH A 644 27.418 0.528 28.211 1.00 0.00 O -HETATM 1931 H1 HOH A 644 28.027 0.589 27.475 1.00 0.00 H -HETATM 1932 H2 HOH A 644 27.967 0.643 28.987 1.00 0.00 H -HETATM 1933 O HOH A 645 13.574 6.416 26.661 1.00 0.00 O -HETATM 1934 H1 HOH A 645 13.774 7.021 25.947 1.00 0.00 H -HETATM 1935 H2 HOH A 645 14.254 6.581 27.314 1.00 0.00 H -HETATM 1936 O HOH A 646 5.690 15.192 9.462 1.00 0.00 O -HETATM 1937 H1 HOH A 646 6.349 15.113 10.152 1.00 0.00 H -HETATM 1938 H2 HOH A 646 5.525 16.133 9.394 1.00 0.00 H -HETATM 1939 O HOH A 647 18.737 19.644 11.787 1.00 0.00 O -HETATM 1940 H1 HOH A 647 17.816 19.595 11.530 1.00 0.00 H -HETATM 1941 H2 HOH A 647 18.718 19.702 12.742 1.00 0.00 H -HETATM 1942 O HOH A 648 14.540 16.431 19.450 1.00 0.00 O -HETATM 1943 H1 HOH A 648 14.667 15.566 19.838 1.00 0.00 H -HETATM 1944 H2 HOH A 648 15.268 16.529 18.837 1.00 0.00 H -HETATM 1945 O HOH A 649 23.688 23.302 9.373 1.00 0.00 O -HETATM 1946 H1 HOH A 649 24.228 23.209 8.589 1.00 0.00 H -HETATM 1947 H2 HOH A 649 22.801 23.093 9.079 1.00 0.00 H -HETATM 1948 O HOH A 650 12.554 0.656 4.592 1.00 0.00 O -HETATM 1949 H1 HOH A 650 12.118 0.440 5.416 1.00 0.00 H -HETATM 1950 H2 HOH A 650 11.968 0.316 3.915 1.00 0.00 H -HETATM 1951 O HOH A 651 1.188 2.374 23.847 1.00 0.00 O -HETATM 1952 H1 HOH A 651 1.073 1.456 23.602 1.00 0.00 H -HETATM 1953 H2 HOH A 651 0.880 2.422 24.752 1.00 0.00 H -HETATM 1954 O HOH A 652 14.526 12.543 4.916 1.00 0.00 O -HETATM 1955 H1 HOH A 652 15.170 11.879 5.162 1.00 0.00 H -HETATM 1956 H2 HOH A 652 13.711 12.249 5.324 1.00 0.00 H -HETATM 1957 O HOH A 653 9.063 17.006 25.830 1.00 0.00 O -HETATM 1958 H1 HOH A 653 9.742 17.275 26.448 1.00 0.00 H -HETATM 1959 H2 HOH A 653 8.293 16.842 26.376 1.00 0.00 H -HETATM 1960 O HOH A 654 26.847 21.276 2.811 1.00 0.00 O -HETATM 1961 H1 HOH A 654 26.220 20.619 2.509 1.00 0.00 H -HETATM 1962 H2 HOH A 654 27.251 20.883 3.585 1.00 0.00 H -HETATM 1963 O HOH A 655 20.046 8.570 7.052 1.00 0.00 O -HETATM 1964 H1 HOH A 655 20.663 9.070 7.586 1.00 0.00 H -HETATM 1965 H2 HOH A 655 20.426 7.693 7.003 1.00 0.00 H -HETATM 1966 O HOH A 656 19.847 26.827 20.690 1.00 0.00 O -HETATM 1967 H1 HOH A 656 20.290 26.903 21.535 1.00 0.00 H -HETATM 1968 H2 HOH A 656 19.061 26.314 20.875 1.00 0.00 H -HETATM 1969 O HOH A 657 23.916 11.117 10.796 1.00 0.00 O -HETATM 1970 H1 HOH A 657 24.637 10.547 11.066 1.00 0.00 H -HETATM 1971 H2 HOH A 657 24.345 11.868 10.387 1.00 0.00 H -HETATM 1972 O HOH A 658 17.166 17.888 2.381 1.00 0.00 O -HETATM 1973 H1 HOH A 658 17.424 17.366 1.621 1.00 0.00 H -HETATM 1974 H2 HOH A 658 16.362 17.474 2.695 1.00 0.00 H -HETATM 1975 O HOH A 659 19.415 12.030 11.685 1.00 0.00 O -HETATM 1976 H1 HOH A 659 18.899 12.026 10.879 1.00 0.00 H -HETATM 1977 H2 HOH A 659 20.150 12.613 11.496 1.00 0.00 H -HETATM 1978 O HOH A 660 18.904 21.399 9.718 1.00 0.00 O -HETATM 1979 H1 HOH A 660 18.945 20.811 10.472 1.00 0.00 H -HETATM 1980 H2 HOH A 660 18.158 21.082 9.207 1.00 0.00 H -HETATM 1981 O HOH A 661 20.958 13.981 1.107 1.00 0.00 O -HETATM 1982 H1 HOH A 661 21.289 14.414 0.320 1.00 0.00 H -HETATM 1983 H2 HOH A 661 21.545 13.237 1.237 1.00 0.00 H -HETATM 1984 O HOH A 662 3.849 28.924 21.368 1.00 0.00 O -HETATM 1985 H1 HOH A 662 3.804 28.056 21.770 1.00 0.00 H -HETATM 1986 H2 HOH A 662 2.938 29.147 21.177 1.00 0.00 H -HETATM 1987 O HOH A 663 23.183 7.390 19.121 1.00 0.00 O -HETATM 1988 H1 HOH A 663 23.563 7.820 18.354 1.00 0.00 H -HETATM 1989 H2 HOH A 663 22.612 6.714 18.758 1.00 0.00 H -HETATM 1990 O HOH A 664 29.375 4.035 17.748 1.00 0.00 O -HETATM 1991 H1 HOH A 664 29.506 4.431 16.886 1.00 0.00 H -HETATM 1992 H2 HOH A 664 30.093 4.376 18.281 1.00 0.00 H -HETATM 1993 O HOH A 665 15.604 30.477 30.290 1.00 0.00 O -HETATM 1994 H1 HOH A 665 16.559 30.496 30.221 1.00 0.00 H -HETATM 1995 H2 HOH A 665 15.323 31.331 29.962 1.00 0.00 H -HETATM 1996 O HOH A 666 28.325 8.820 22.523 1.00 0.00 O -HETATM 1997 H1 HOH A 666 28.777 8.828 21.679 1.00 0.00 H -HETATM 1998 H2 HOH A 666 28.939 8.394 23.121 1.00 0.00 H -HETATM 1999 O HOH A 667 24.806 11.842 23.206 1.00 0.00 O -HETATM 2000 H1 HOH A 667 24.268 12.429 22.675 1.00 0.00 H -HETATM 2001 H2 HOH A 667 24.472 10.967 23.010 1.00 0.00 H -HETATM 2002 O HOH A 668 21.691 0.956 0.890 1.00 0.00 O -HETATM 2003 H1 HOH A 668 22.489 0.911 1.418 1.00 0.00 H -HETATM 2004 H2 HOH A 668 21.153 0.230 1.204 1.00 0.00 H -HETATM 2005 O HOH A 669 28.264 20.706 0.578 1.00 0.00 O -HETATM 2006 H1 HOH A 669 27.661 20.900 1.296 1.00 0.00 H -HETATM 2007 H2 HOH A 669 28.282 19.750 0.531 1.00 0.00 H -HETATM 2008 O HOH A 670 7.956 13.059 14.731 1.00 0.00 O -HETATM 2009 H1 HOH A 670 7.488 13.648 14.138 1.00 0.00 H -HETATM 2010 H2 HOH A 670 7.496 13.143 15.566 1.00 0.00 H -HETATM 2011 O HOH A 671 13.760 18.473 9.772 1.00 0.00 O -HETATM 2012 H1 HOH A 671 13.194 19.177 9.456 1.00 0.00 H -HETATM 2013 H2 HOH A 671 13.173 17.891 10.255 1.00 0.00 H -HETATM 2014 O HOH A 672 25.090 19.397 1.925 1.00 0.00 O -HETATM 2015 H1 HOH A 672 24.759 19.768 1.107 1.00 0.00 H -HETATM 2016 H2 HOH A 672 24.329 19.380 2.506 1.00 0.00 H -HETATM 2017 O HOH A 673 17.321 19.633 17.693 1.00 0.00 O -HETATM 2018 H1 HOH A 673 17.132 20.146 16.907 1.00 0.00 H -HETATM 2019 H2 HOH A 673 16.656 19.908 18.325 1.00 0.00 H -HETATM 2020 O HOH A 674 16.572 25.766 23.934 1.00 0.00 O -HETATM 2021 H1 HOH A 674 17.527 25.832 23.937 1.00 0.00 H -HETATM 2022 H2 HOH A 674 16.295 26.253 24.710 1.00 0.00 H -HETATM 2023 O HOH A 675 17.560 2.387 11.336 1.00 0.00 O -HETATM 2024 H1 HOH A 675 17.971 2.391 10.472 1.00 0.00 H -HETATM 2025 H2 HOH A 675 16.748 2.881 11.218 1.00 0.00 H -HETATM 2026 O HOH A 676 1.047 25.277 7.198 1.00 0.00 O -HETATM 2027 H1 HOH A 676 1.125 25.921 6.494 1.00 0.00 H -HETATM 2028 H2 HOH A 676 0.130 25.325 7.468 1.00 0.00 H -HETATM 2029 O HOH A 677 16.601 21.127 15.412 1.00 0.00 O -HETATM 2030 H1 HOH A 677 16.463 22.018 15.732 1.00 0.00 H -HETATM 2031 H2 HOH A 677 15.966 21.025 14.703 1.00 0.00 H -HETATM 2032 O HOH A 678 9.304 1.430 9.603 1.00 0.00 O -HETATM 2033 H1 HOH A 678 8.805 1.584 10.405 1.00 0.00 H -HETATM 2034 H2 HOH A 678 9.285 0.480 9.486 1.00 0.00 H -HETATM 2035 O HOH A 679 3.117 17.857 14.564 1.00 0.00 O -HETATM 2036 H1 HOH A 679 2.762 17.406 13.798 1.00 0.00 H -HETATM 2037 H2 HOH A 679 3.018 18.787 14.362 1.00 0.00 H -HETATM 2038 O HOH A 680 29.572 5.668 27.637 1.00 0.00 O -HETATM 2039 H1 HOH A 680 29.962 4.822 27.861 1.00 0.00 H -HETATM 2040 H2 HOH A 680 29.330 5.583 26.715 1.00 0.00 H -HETATM 2041 O HOH A 681 0.778 10.661 8.490 1.00 0.00 O -HETATM 2042 H1 HOH A 681 0.013 10.088 8.529 1.00 0.00 H -HETATM 2043 H2 HOH A 681 1.457 10.129 8.076 1.00 0.00 H -HETATM 2044 O HOH A 682 20.798 14.847 3.936 1.00 0.00 O -HETATM 2045 H1 HOH A 682 20.628 14.545 3.044 1.00 0.00 H -HETATM 2046 H2 HOH A 682 20.031 14.565 4.435 1.00 0.00 H -HETATM 2047 O HOH A 683 25.511 4.623 3.147 1.00 0.00 O -HETATM 2048 H1 HOH A 683 26.251 5.198 3.342 1.00 0.00 H -HETATM 2049 H2 HOH A 683 25.104 4.459 3.998 1.00 0.00 H -HETATM 2050 O HOH A 684 18.237 25.358 15.607 1.00 0.00 O -HETATM 2051 H1 HOH A 684 19.058 24.867 15.621 1.00 0.00 H -HETATM 2052 H2 HOH A 684 18.389 26.062 14.977 1.00 0.00 H -HETATM 2053 O HOH A 685 5.295 22.763 22.202 1.00 0.00 O -HETATM 2054 H1 HOH A 685 5.941 22.481 21.555 1.00 0.00 H -HETATM 2055 H2 HOH A 685 5.219 22.023 22.804 1.00 0.00 H -HETATM 2056 O HOH A 686 3.677 4.522 30.092 1.00 0.00 O -HETATM 2057 H1 HOH A 686 4.509 4.956 30.278 1.00 0.00 H -HETATM 2058 H2 HOH A 686 3.564 4.616 29.146 1.00 0.00 H -HETATM 2059 O HOH A 687 11.910 8.038 0.300 1.00 0.00 O -HETATM 2060 H1 HOH A 687 12.302 8.243 -0.549 1.00 0.00 H -HETATM 2061 H2 HOH A 687 12.656 7.841 0.868 1.00 0.00 H -HETATM 2062 O HOH A 688 22.790 22.547 3.785 1.00 0.00 O -HETATM 2063 H1 HOH A 688 22.785 21.877 4.468 1.00 0.00 H -HETATM 2064 H2 HOH A 688 22.976 23.362 4.250 1.00 0.00 H -HETATM 2065 O HOH A 689 4.835 4.658 19.591 1.00 0.00 O -HETATM 2066 H1 HOH A 689 4.721 3.762 19.908 1.00 0.00 H -HETATM 2067 H2 HOH A 689 4.633 5.208 20.349 1.00 0.00 H -HETATM 2068 O HOH A 690 18.263 29.876 7.103 1.00 0.00 O -HETATM 2069 H1 HOH A 690 17.732 30.666 7.198 1.00 0.00 H -HETATM 2070 H2 HOH A 690 17.663 29.226 6.736 1.00 0.00 H -HETATM 2071 O HOH A 691 11.986 11.823 5.775 1.00 0.00 O -HETATM 2072 H1 HOH A 691 11.528 11.134 5.293 1.00 0.00 H -HETATM 2073 H2 HOH A 691 11.979 11.524 6.685 1.00 0.00 H -HETATM 2074 O HOH A 692 18.289 20.270 2.051 1.00 0.00 O -HETATM 2075 H1 HOH A 692 17.765 19.471 2.113 1.00 0.00 H -HETATM 2076 H2 HOH A 692 17.644 20.973 1.965 1.00 0.00 H -HETATM 2077 O HOH A 693 22.866 11.322 29.204 1.00 0.00 O -HETATM 2078 H1 HOH A 693 23.437 11.230 28.442 1.00 0.00 H -HETATM 2079 H2 HOH A 693 21.980 11.291 28.845 1.00 0.00 H -HETATM 2080 O HOH A 694 17.739 6.997 13.545 1.00 0.00 O -HETATM 2081 H1 HOH A 694 17.504 6.069 13.545 1.00 0.00 H -HETATM 2082 H2 HOH A 694 17.624 7.274 14.454 1.00 0.00 H -HETATM 2083 O HOH A 695 24.099 24.184 30.552 1.00 0.00 O -HETATM 2084 H1 HOH A 695 23.166 24.043 30.388 1.00 0.00 H -HETATM 2085 H2 HOH A 695 24.290 23.649 31.322 1.00 0.00 H -HETATM 2086 O HOH A 696 4.910 25.798 5.624 1.00 0.00 O -HETATM 2087 H1 HOH A 696 4.363 26.245 6.270 1.00 0.00 H -HETATM 2088 H2 HOH A 696 5.219 26.496 5.047 1.00 0.00 H -HETATM 2089 O HOH A 697 7.273 13.253 25.317 1.00 0.00 O -HETATM 2090 H1 HOH A 697 7.065 12.420 25.740 1.00 0.00 H -HETATM 2091 H2 HOH A 697 8.158 13.135 24.975 1.00 0.00 H -HETATM 2092 O HOH A 698 25.947 6.222 9.621 1.00 0.00 O -HETATM 2093 H1 HOH A 698 25.998 5.409 9.120 1.00 0.00 H -HETATM 2094 H2 HOH A 698 26.266 6.895 9.020 1.00 0.00 H -HETATM 2095 O HOH A 699 13.459 8.218 7.267 1.00 0.00 O -HETATM 2096 H1 HOH A 699 14.353 8.493 7.470 1.00 0.00 H -HETATM 2097 H2 HOH A 699 12.996 8.270 8.103 1.00 0.00 H -HETATM 2098 O HOH A 700 29.814 25.380 26.557 1.00 0.00 O -HETATM 2099 H1 HOH A 700 29.278 25.869 25.933 1.00 0.00 H -HETATM 2100 H2 HOH A 700 29.772 24.474 26.250 1.00 0.00 H -HETATM 2101 O HOH A 701 20.711 10.393 25.279 1.00 0.00 O -HETATM 2102 H1 HOH A 701 20.427 10.628 26.162 1.00 0.00 H -HETATM 2103 H2 HOH A 701 21.656 10.258 25.359 1.00 0.00 H -HETATM 2104 O HOH A 702 22.903 21.004 27.040 1.00 0.00 O -HETATM 2105 H1 HOH A 702 22.442 20.869 27.868 1.00 0.00 H -HETATM 2106 H2 HOH A 702 22.604 20.288 26.479 1.00 0.00 H -HETATM 2107 O HOH A 703 21.244 24.869 19.552 1.00 0.00 O -HETATM 2108 H1 HOH A 703 20.640 25.610 19.600 1.00 0.00 H -HETATM 2109 H2 HOH A 703 20.706 24.107 19.766 1.00 0.00 H -HETATM 2110 O HOH A 704 7.931 12.802 7.589 1.00 0.00 O -HETATM 2111 H1 HOH A 704 8.234 12.401 6.774 1.00 0.00 H -HETATM 2112 H2 HOH A 704 8.127 12.152 8.263 1.00 0.00 H -HETATM 2113 O HOH A 705 9.692 22.273 6.092 1.00 0.00 O -HETATM 2114 H1 HOH A 705 8.862 22.484 5.665 1.00 0.00 H -HETATM 2115 H2 HOH A 705 9.450 21.690 6.812 1.00 0.00 H -HETATM 2116 O HOH A 706 25.975 27.508 1.625 1.00 0.00 O -HETATM 2117 H1 HOH A 706 26.684 28.011 2.025 1.00 0.00 H -HETATM 2118 H2 HOH A 706 26.317 27.250 0.769 1.00 0.00 H -HETATM 2119 O HOH A 707 5.703 14.595 30.247 1.00 0.00 O -HETATM 2120 H1 HOH A 707 5.765 15.287 29.589 1.00 0.00 H -HETATM 2121 H2 HOH A 707 6.579 14.550 30.631 1.00 0.00 H -HETATM 2122 O HOH A 708 9.853 19.813 15.389 1.00 0.00 O -HETATM 2123 H1 HOH A 708 9.513 19.892 16.281 1.00 0.00 H -HETATM 2124 H2 HOH A 708 10.640 20.358 15.384 1.00 0.00 H -HETATM 2125 O HOH A 709 2.395 19.356 4.187 1.00 0.00 O -HETATM 2126 H1 HOH A 709 2.707 18.815 4.913 1.00 0.00 H -HETATM 2127 H2 HOH A 709 3.099 19.316 3.539 1.00 0.00 H -HETATM 2128 O HOH A 710 20.148 23.552 14.908 1.00 0.00 O -HETATM 2129 H1 HOH A 710 20.343 22.781 15.440 1.00 0.00 H -HETATM 2130 H2 HOH A 710 20.102 23.220 14.012 1.00 0.00 H -HETATM 2131 O HOH A 711 19.169 8.193 24.754 1.00 0.00 O -HETATM 2132 H1 HOH A 711 19.695 8.980 24.895 1.00 0.00 H -HETATM 2133 H2 HOH A 711 19.629 7.507 25.238 1.00 0.00 H -HETATM 2134 O HOH A 712 31.044 20.306 0.884 1.00 0.00 O -HETATM 2135 H1 HOH A 712 31.331 21.055 1.405 1.00 0.00 H -HETATM 2136 H2 HOH A 712 30.096 20.416 0.806 1.00 0.00 H -HETATM 2137 O HOH A 713 5.552 13.922 7.252 1.00 0.00 O -HETATM 2138 H1 HOH A 713 5.410 14.302 8.119 1.00 0.00 H -HETATM 2139 H2 HOH A 713 6.463 13.628 7.266 1.00 0.00 H -HETATM 2140 O HOH A 714 4.289 21.313 11.636 1.00 0.00 O -HETATM 2141 H1 HOH A 714 3.618 20.668 11.410 1.00 0.00 H -HETATM 2142 H2 HOH A 714 3.853 22.158 11.534 1.00 0.00 H -HETATM 2143 O HOH A 715 29.565 28.864 24.921 1.00 0.00 O -HETATM 2144 H1 HOH A 715 28.930 28.148 24.892 1.00 0.00 H -HETATM 2145 H2 HOH A 715 30.417 28.430 24.893 1.00 0.00 H -HETATM 2146 O HOH A 716 25.177 11.101 27.298 1.00 0.00 O -HETATM 2147 H1 HOH A 716 25.899 10.476 27.353 1.00 0.00 H -HETATM 2148 H2 HOH A 716 25.452 11.834 27.849 1.00 0.00 H -HETATM 2149 O HOH A 717 26.895 5.566 12.137 1.00 0.00 O -HETATM 2150 H1 HOH A 717 26.567 5.927 11.314 1.00 0.00 H -HETATM 2151 H2 HOH A 717 27.768 5.236 11.924 1.00 0.00 H -HETATM 2152 O HOH A 718 26.700 6.745 18.293 1.00 0.00 O -HETATM 2153 H1 HOH A 718 26.373 7.539 18.716 1.00 0.00 H -HETATM 2154 H2 HOH A 718 27.627 6.923 18.133 1.00 0.00 H -HETATM 2155 O HOH A 719 11.248 10.332 14.580 1.00 0.00 O -HETATM 2156 H1 HOH A 719 11.057 11.246 14.790 1.00 0.00 H -HETATM 2157 H2 HOH A 719 10.904 10.211 13.696 1.00 0.00 H -HETATM 2158 O HOH A 720 23.743 26.019 19.628 1.00 0.00 O -HETATM 2159 H1 HOH A 720 23.627 26.705 18.970 1.00 0.00 H -HETATM 2160 H2 HOH A 720 22.934 25.509 19.588 1.00 0.00 H -HETATM 2161 O HOH A 721 23.822 11.905 4.452 1.00 0.00 O -HETATM 2162 H1 HOH A 721 22.982 11.454 4.366 1.00 0.00 H -HETATM 2163 H2 HOH A 721 23.629 12.672 4.991 1.00 0.00 H -HETATM 2164 O HOH A 722 3.788 11.908 6.013 1.00 0.00 O -HETATM 2165 H1 HOH A 722 3.019 12.377 5.689 1.00 0.00 H -HETATM 2166 H2 HOH A 722 4.361 12.594 6.354 1.00 0.00 H -HETATM 2167 O HOH A 723 18.381 13.872 0.496 1.00 0.00 O -HETATM 2168 H1 HOH A 723 19.328 13.760 0.584 1.00 0.00 H -HETATM 2169 H2 HOH A 723 18.041 13.737 1.380 1.00 0.00 H -HETATM 2170 O HOH A 724 20.249 3.166 21.132 1.00 0.00 O -HETATM 2171 H1 HOH A 724 20.911 3.576 20.575 1.00 0.00 H -HETATM 2172 H2 HOH A 724 19.925 2.428 20.616 1.00 0.00 H -HETATM 2173 O HOH A 725 5.183 10.240 4.398 1.00 0.00 O -HETATM 2174 H1 HOH A 725 4.589 10.753 4.946 1.00 0.00 H -HETATM 2175 H2 HOH A 725 5.838 9.900 5.008 1.00 0.00 H -HETATM 2176 O HOH A 726 21.617 29.886 21.964 1.00 0.00 O -HETATM 2177 H1 HOH A 726 22.413 30.378 22.167 1.00 0.00 H -HETATM 2178 H2 HOH A 726 21.505 29.993 21.019 1.00 0.00 H -HETATM 2179 O HOH A 727 8.792 25.616 24.723 1.00 0.00 O -HETATM 2180 H1 HOH A 727 8.765 25.079 25.515 1.00 0.00 H -HETATM 2181 H2 HOH A 727 7.941 26.054 24.701 1.00 0.00 H -HETATM 2182 O HOH A 728 8.730 9.489 16.741 1.00 0.00 O -HETATM 2183 H1 HOH A 728 8.854 10.307 17.223 1.00 0.00 H -HETATM 2184 H2 HOH A 728 8.473 9.766 15.862 1.00 0.00 H -HETATM 2185 O HOH A 729 7.792 15.151 11.224 1.00 0.00 O -HETATM 2186 H1 HOH A 729 8.164 16.028 11.127 1.00 0.00 H -HETATM 2187 H2 HOH A 729 8.526 14.560 11.059 1.00 0.00 H -HETATM 2188 O HOH A 730 23.443 8.071 13.510 1.00 0.00 O -HETATM 2189 H1 HOH A 730 23.581 7.852 12.589 1.00 0.00 H -HETATM 2190 H2 HOH A 730 23.232 9.005 13.506 1.00 0.00 H -HETATM 2191 O HOH A 731 21.511 27.894 1.453 1.00 0.00 O -HETATM 2192 H1 HOH A 731 21.429 27.512 0.580 1.00 0.00 H -HETATM 2193 H2 HOH A 731 21.577 27.141 2.040 1.00 0.00 H -HETATM 2194 O HOH A 732 30.339 17.396 9.293 1.00 0.00 O -HETATM 2195 H1 HOH A 732 30.923 16.637 9.323 1.00 0.00 H -HETATM 2196 H2 HOH A 732 30.192 17.621 10.212 1.00 0.00 H -HETATM 2197 O HOH A 733 0.212 13.558 2.751 1.00 0.00 O -HETATM 2198 H1 HOH A 733 0.191 12.779 2.195 1.00 0.00 H -HETATM 2199 H2 HOH A 733 0.124 14.291 2.141 1.00 0.00 H -HETATM 2200 O HOH A 734 27.963 2.764 10.335 1.00 0.00 O -HETATM 2201 H1 HOH A 734 27.657 2.218 11.059 1.00 0.00 H -HETATM 2202 H2 HOH A 734 28.601 3.355 10.734 1.00 0.00 H -HETATM 2203 O HOH A 735 6.037 5.792 30.313 1.00 0.00 O -HETATM 2204 H1 HOH A 735 6.673 5.986 29.625 1.00 0.00 H -HETATM 2205 H2 HOH A 735 6.142 6.504 30.945 1.00 0.00 H -HETATM 2206 O HOH A 736 16.858 1.126 15.490 1.00 0.00 O -HETATM 2207 H1 HOH A 736 17.450 0.996 14.749 1.00 0.00 H -HETATM 2208 H2 HOH A 736 15.990 1.202 15.093 1.00 0.00 H -HETATM 2209 O HOH A 737 24.665 17.014 10.368 1.00 0.00 O -HETATM 2210 H1 HOH A 737 24.047 17.565 10.848 1.00 0.00 H -HETATM 2211 H2 HOH A 737 24.784 17.461 9.530 1.00 0.00 H -HETATM 2212 O HOH A 738 21.275 17.802 16.195 1.00 0.00 O -HETATM 2213 H1 HOH A 738 20.605 18.417 16.492 1.00 0.00 H -HETATM 2214 H2 HOH A 738 22.073 18.327 16.136 1.00 0.00 H -HETATM 2215 O HOH A 739 2.940 0.807 12.377 1.00 0.00 O -HETATM 2216 H1 HOH A 739 2.757 1.115 11.490 1.00 0.00 H -HETATM 2217 H2 HOH A 739 2.306 0.105 12.523 1.00 0.00 H -HETATM 2218 O HOH A 740 0.899 11.250 1.298 1.00 0.00 O -HETATM 2219 H1 HOH A 740 1.815 11.286 1.021 1.00 0.00 H -HETATM 2220 H2 HOH A 740 0.411 11.074 0.494 1.00 0.00 H -HETATM 2221 O HOH A 741 13.648 4.397 -0.292 1.00 0.00 O -HETATM 2222 H1 HOH A 741 13.254 4.529 0.570 1.00 0.00 H -HETATM 2223 H2 HOH A 741 14.506 4.816 -0.230 1.00 0.00 H -HETATM 2224 O HOH A 742 3.419 10.942 31.008 1.00 0.00 O -HETATM 2225 H1 HOH A 742 4.098 11.296 30.434 1.00 0.00 H -HETATM 2226 H2 HOH A 742 3.398 10.007 30.807 1.00 0.00 H -HETATM 2227 O HOH A 743 8.026 28.144 3.419 1.00 0.00 O -HETATM 2228 H1 HOH A 743 8.579 28.529 2.738 1.00 0.00 H -HETATM 2229 H2 HOH A 743 8.618 28.005 4.158 1.00 0.00 H -HETATM 2230 O HOH A 744 0.939 25.839 18.795 1.00 0.00 O -HETATM 2231 H1 HOH A 744 0.213 25.455 18.303 1.00 0.00 H -HETATM 2232 H2 HOH A 744 1.593 25.142 18.843 1.00 0.00 H -HETATM 2233 O HOH A 745 18.019 14.538 20.772 1.00 0.00 O -HETATM 2234 H1 HOH A 745 17.978 14.327 19.839 1.00 0.00 H -HETATM 2235 H2 HOH A 745 18.170 13.696 21.202 1.00 0.00 H -HETATM 2236 O HOH A 746 29.265 28.468 6.918 1.00 0.00 O -HETATM 2237 H1 HOH A 746 28.310 28.505 6.961 1.00 0.00 H -HETATM 2238 H2 HOH A 746 29.475 27.543 7.044 1.00 0.00 H -HETATM 2239 O HOH A 747 5.644 26.993 13.615 1.00 0.00 O -HETATM 2240 H1 HOH A 747 5.523 27.833 14.057 1.00 0.00 H -HETATM 2241 H2 HOH A 747 6.283 27.174 12.926 1.00 0.00 H -HETATM 2242 O HOH A 748 10.858 9.315 23.739 1.00 0.00 O -HETATM 2243 H1 HOH A 748 11.134 8.521 23.280 1.00 0.00 H -HETATM 2244 H2 HOH A 748 10.498 9.876 23.052 1.00 0.00 H -HETATM 2245 O HOH A 749 22.292 23.425 26.012 1.00 0.00 O -HETATM 2246 H1 HOH A 749 22.510 22.571 26.387 1.00 0.00 H -HETATM 2247 H2 HOH A 749 21.347 23.509 26.139 1.00 0.00 H -HETATM 2248 O HOH A 750 30.075 24.382 0.508 1.00 0.00 O -HETATM 2249 H1 HOH A 750 29.456 23.861 -0.004 1.00 0.00 H -HETATM 2250 H2 HOH A 750 30.550 24.898 -0.143 1.00 0.00 H -HETATM 2251 O HOH A 751 22.487 1.274 7.656 1.00 0.00 O -HETATM 2252 H1 HOH A 751 23.428 1.439 7.712 1.00 0.00 H -HETATM 2253 H2 HOH A 751 22.420 0.357 7.389 1.00 0.00 H -HETATM 2254 O HOH A 752 18.504 6.844 3.952 1.00 0.00 O -HETATM 2255 H1 HOH A 752 19.451 6.984 3.926 1.00 0.00 H -HETATM 2256 H2 HOH A 752 18.398 5.995 4.381 1.00 0.00 H -HETATM 2257 O HOH A 753 19.670 11.124 3.023 1.00 0.00 O -HETATM 2258 H1 HOH A 753 19.025 11.831 3.003 1.00 0.00 H -HETATM 2259 H2 HOH A 753 19.870 10.956 2.102 1.00 0.00 H -HETATM 2260 O HOH A 754 29.278 13.121 16.403 1.00 0.00 O -HETATM 2261 H1 HOH A 754 29.339 12.941 17.342 1.00 0.00 H -HETATM 2262 H2 HOH A 754 29.056 12.277 16.011 1.00 0.00 H -HETATM 2263 O HOH A 755 7.393 21.540 20.910 1.00 0.00 O -HETATM 2264 H1 HOH A 755 7.583 20.646 20.627 1.00 0.00 H -HETATM 2265 H2 HOH A 755 7.821 22.094 20.257 1.00 0.00 H -HETATM 2266 O HOH A 756 5.912 8.119 18.751 1.00 0.00 O -HETATM 2267 H1 HOH A 756 5.761 9.062 18.689 1.00 0.00 H -HETATM 2268 H2 HOH A 756 6.423 8.010 19.554 1.00 0.00 H -HETATM 2269 O HOH A 757 12.853 8.824 4.791 1.00 0.00 O -HETATM 2270 H1 HOH A 757 13.026 8.605 5.706 1.00 0.00 H -HETATM 2271 H2 HOH A 757 13.666 9.223 4.481 1.00 0.00 H -HETATM 2272 O HOH A 758 22.466 21.555 12.437 1.00 0.00 O -HETATM 2273 H1 HOH A 758 21.609 21.960 12.301 1.00 0.00 H -HETATM 2274 H2 HOH A 758 22.714 21.812 13.325 1.00 0.00 H -HETATM 2275 O HOH A 759 27.325 2.381 18.023 1.00 0.00 O -HETATM 2276 H1 HOH A 759 27.959 3.095 17.956 1.00 0.00 H -HETATM 2277 H2 HOH A 759 26.992 2.272 17.132 1.00 0.00 H -HETATM 2278 O HOH A 760 24.024 15.923 1.911 1.00 0.00 O -HETATM 2279 H1 HOH A 760 24.540 15.117 1.942 1.00 0.00 H -HETATM 2280 H2 HOH A 760 23.965 16.134 0.979 1.00 0.00 H -HETATM 2281 O HOH A 761 8.354 3.002 26.869 1.00 0.00 O -HETATM 2282 H1 HOH A 761 8.461 3.460 26.035 1.00 0.00 H -HETATM 2283 H2 HOH A 761 9.238 2.717 27.102 1.00 0.00 H -HETATM 2284 O HOH A 762 5.815 10.881 18.726 1.00 0.00 O -HETATM 2285 H1 HOH A 762 5.471 11.248 17.912 1.00 0.00 H -HETATM 2286 H2 HOH A 762 6.109 11.643 19.227 1.00 0.00 H -HETATM 2287 O HOH A 763 1.571 11.829 17.414 1.00 0.00 O -HETATM 2288 H1 HOH A 763 1.046 12.371 16.825 1.00 0.00 H -HETATM 2289 H2 HOH A 763 1.985 12.455 18.009 1.00 0.00 H -HETATM 2290 O HOH A 764 7.865 27.853 7.559 1.00 0.00 O -HETATM 2291 H1 HOH A 764 7.297 27.260 8.052 1.00 0.00 H -HETATM 2292 H2 HOH A 764 8.478 27.276 7.104 1.00 0.00 H -HETATM 2293 O HOH A 765 17.431 26.707 17.905 1.00 0.00 O -HETATM 2294 H1 HOH A 765 17.728 26.054 17.272 1.00 0.00 H -HETATM 2295 H2 HOH A 765 18.168 27.312 17.991 1.00 0.00 H -HETATM 2296 O HOH A 766 3.841 5.069 22.150 1.00 0.00 O -HETATM 2297 H1 HOH A 766 4.283 5.615 22.801 1.00 0.00 H -HETATM 2298 H2 HOH A 766 3.735 4.220 22.581 1.00 0.00 H -HETATM 2299 O HOH A 767 15.442 1.111 19.895 1.00 0.00 O -HETATM 2300 H1 HOH A 767 16.091 0.409 19.848 1.00 0.00 H -HETATM 2301 H2 HOH A 767 15.152 1.110 20.807 1.00 0.00 H -HETATM 2302 O HOH A 768 19.246 22.848 5.422 1.00 0.00 O -HETATM 2303 H1 HOH A 768 19.002 23.410 4.687 1.00 0.00 H -HETATM 2304 H2 HOH A 768 19.606 22.060 5.013 1.00 0.00 H -HETATM 2305 O HOH A 769 17.549 12.519 9.529 1.00 0.00 O -HETATM 2306 H1 HOH A 769 16.932 11.870 9.867 1.00 0.00 H -HETATM 2307 H2 HOH A 769 17.208 13.358 9.838 1.00 0.00 H -HETATM 2308 O HOH A 770 2.649 24.598 14.241 1.00 0.00 O -HETATM 2309 H1 HOH A 770 3.253 25.204 14.671 1.00 0.00 H -HETATM 2310 H2 HOH A 770 2.449 23.943 14.911 1.00 0.00 H -HETATM 2311 O HOH A 771 11.514 30.748 7.036 1.00 0.00 O -HETATM 2312 H1 HOH A 771 12.080 31.128 7.708 1.00 0.00 H -HETATM 2313 H2 HOH A 771 11.384 29.843 7.316 1.00 0.00 H -HETATM 2314 O HOH A 772 9.796 6.535 1.043 1.00 0.00 O -HETATM 2315 H1 HOH A 772 9.850 5.741 0.511 1.00 0.00 H -HETATM 2316 H2 HOH A 772 10.571 7.041 0.798 1.00 0.00 H -HETATM 2317 O HOH A 773 16.860 5.202 24.238 1.00 0.00 O -HETATM 2318 H1 HOH A 773 17.675 5.506 24.637 1.00 0.00 H -HETATM 2319 H2 HOH A 773 17.122 4.868 23.380 1.00 0.00 H -HETATM 2320 O HOH A 774 11.579 27.317 20.763 1.00 0.00 O -HETATM 2321 H1 HOH A 774 10.783 27.094 21.246 1.00 0.00 H -HETATM 2322 H2 HOH A 774 11.375 28.148 20.335 1.00 0.00 H -HETATM 2323 O HOH A 775 14.299 26.198 11.336 1.00 0.00 O -HETATM 2324 H1 HOH A 775 13.452 26.286 11.774 1.00 0.00 H -HETATM 2325 H2 HOH A 775 14.924 26.060 12.048 1.00 0.00 H -HETATM 2326 O HOH A 776 13.431 22.404 30.168 1.00 0.00 O -HETATM 2327 H1 HOH A 776 13.696 23.125 29.596 1.00 0.00 H -HETATM 2328 H2 HOH A 776 12.724 22.767 30.701 1.00 0.00 H -HETATM 2329 O HOH A 777 9.805 21.319 10.746 1.00 0.00 O -HETATM 2330 H1 HOH A 777 9.677 22.258 10.884 1.00 0.00 H -HETATM 2331 H2 HOH A 777 9.429 21.150 9.882 1.00 0.00 H -HETATM 2332 O HOH A 778 21.409 6.212 7.212 1.00 0.00 O -HETATM 2333 H1 HOH A 778 21.539 6.214 8.160 1.00 0.00 H -HETATM 2334 H2 HOH A 778 21.866 5.429 6.908 1.00 0.00 H -HETATM 2335 O HOH A 779 15.810 10.684 10.220 1.00 0.00 O -HETATM 2336 H1 HOH A 779 15.555 9.986 9.617 1.00 0.00 H -HETATM 2337 H2 HOH A 779 16.285 10.235 10.920 1.00 0.00 H -HETATM 2338 O HOH A 780 5.458 9.212 15.198 1.00 0.00 O -HETATM 2339 H1 HOH A 780 5.140 9.921 15.757 1.00 0.00 H -HETATM 2340 H2 HOH A 780 6.369 9.442 15.015 1.00 0.00 H -HETATM 2341 O HOH A 781 14.542 25.479 0.184 1.00 0.00 O -HETATM 2342 H1 HOH A 781 15.022 26.286 0.002 1.00 0.00 H -HETATM 2343 H2 HOH A 781 14.135 25.628 1.037 1.00 0.00 H -HETATM 2344 O HOH A 782 0.546 4.521 2.479 1.00 0.00 O -HETATM 2345 H1 HOH A 782 0.261 5.423 2.624 1.00 0.00 H -HETATM 2346 H2 HOH A 782 1.280 4.401 3.082 1.00 0.00 H -HETATM 2347 O HOH A 783 10.902 20.778 3.313 1.00 0.00 O -HETATM 2348 H1 HOH A 783 10.460 20.125 3.856 1.00 0.00 H -HETATM 2349 H2 HOH A 783 10.808 21.597 3.800 1.00 0.00 H -HETATM 2350 O HOH A 784 23.967 8.876 6.825 1.00 0.00 O -HETATM 2351 H1 HOH A 784 23.169 9.058 7.322 1.00 0.00 H -HETATM 2352 H2 HOH A 784 24.489 9.674 6.909 1.00 0.00 H -HETATM 2353 O HOH A 785 14.794 20.145 0.727 1.00 0.00 O -HETATM 2354 H1 HOH A 785 15.048 19.355 0.249 1.00 0.00 H -HETATM 2355 H2 HOH A 785 14.221 20.617 0.124 1.00 0.00 H -HETATM 2356 O HOH A 786 3.243 23.753 10.985 1.00 0.00 O -HETATM 2357 H1 HOH A 786 3.018 23.663 10.059 1.00 0.00 H -HETATM 2358 H2 HOH A 786 2.466 24.146 11.384 1.00 0.00 H -HETATM 2359 O HOH A 787 17.059 15.409 10.021 1.00 0.00 O -HETATM 2360 H1 HOH A 787 16.542 16.045 9.526 1.00 0.00 H -HETATM 2361 H2 HOH A 787 16.746 15.494 10.921 1.00 0.00 H -HETATM 2362 O HOH A 788 19.978 20.106 18.439 1.00 0.00 O -HETATM 2363 H1 HOH A 788 20.016 20.051 19.394 1.00 0.00 H -HETATM 2364 H2 HOH A 788 19.168 19.652 18.204 1.00 0.00 H -HETATM 2365 O HOH A 789 27.389 14.048 12.754 1.00 0.00 O -HETATM 2366 H1 HOH A 789 27.856 14.615 13.368 1.00 0.00 H -HETATM 2367 H2 HOH A 789 27.195 14.613 12.006 1.00 0.00 H -HETATM 2368 O HOH A 790 0.763 7.544 27.813 1.00 0.00 O -HETATM 2369 H1 HOH A 790 0.112 6.847 27.730 1.00 0.00 H -HETATM 2370 H2 HOH A 790 0.904 7.630 28.756 1.00 0.00 H -HETATM 2371 O HOH A 791 11.295 21.781 19.117 1.00 0.00 O -HETATM 2372 H1 HOH A 791 11.212 22.549 19.683 1.00 0.00 H -HETATM 2373 H2 HOH A 791 11.732 22.108 18.331 1.00 0.00 H -HETATM 2374 O HOH A 792 13.880 19.212 14.511 1.00 0.00 O -HETATM 2375 H1 HOH A 792 13.600 19.619 15.331 1.00 0.00 H -HETATM 2376 H2 HOH A 792 14.328 19.913 14.036 1.00 0.00 H -HETATM 2377 O HOH A 793 0.167 17.221 21.809 1.00 0.00 O -HETATM 2378 H1 HOH A 793 0.766 16.530 21.526 1.00 0.00 H -HETATM 2379 H2 HOH A 793 -0.661 16.769 21.972 1.00 0.00 H -HETATM 2380 O HOH A 794 10.480 29.763 29.688 1.00 0.00 O -HETATM 2381 H1 HOH A 794 10.223 29.183 28.972 1.00 0.00 H -HETATM 2382 H2 HOH A 794 11.402 29.558 29.845 1.00 0.00 H -HETATM 2383 O HOH A 795 1.307 29.388 20.850 1.00 0.00 O -HETATM 2384 H1 HOH A 795 0.942 28.522 21.035 1.00 0.00 H -HETATM 2385 H2 HOH A 795 0.973 29.608 19.981 1.00 0.00 H -HETATM 2386 O HOH A 796 29.075 14.102 7.072 1.00 0.00 O -HETATM 2387 H1 HOH A 796 29.593 13.456 6.591 1.00 0.00 H -HETATM 2388 H2 HOH A 796 28.820 14.745 6.411 1.00 0.00 H -HETATM 2389 O HOH A 797 8.433 6.313 10.467 1.00 0.00 O -HETATM 2390 H1 HOH A 797 7.587 6.100 10.861 1.00 0.00 H -HETATM 2391 H2 HOH A 797 8.439 5.833 9.639 1.00 0.00 H -HETATM 2392 O HOH A 798 4.943 8.243 28.671 1.00 0.00 O -HETATM 2393 H1 HOH A 798 4.350 7.825 28.046 1.00 0.00 H -HETATM 2394 H2 HOH A 798 4.440 8.292 29.484 1.00 0.00 H -HETATM 2395 O HOH A 799 26.811 3.988 8.235 1.00 0.00 O -HETATM 2396 H1 HOH A 799 27.325 3.518 8.892 1.00 0.00 H -HETATM 2397 H2 HOH A 799 27.448 4.241 7.567 1.00 0.00 H -HETATM 2398 O HOH A 800 8.489 13.664 3.704 1.00 0.00 O -HETATM 2399 H1 HOH A 800 8.255 12.870 4.185 1.00 0.00 H -HETATM 2400 H2 HOH A 800 9.388 13.851 3.973 1.00 0.00 H -HETATM 2401 O HOH A 801 2.903 0.675 2.264 1.00 0.00 O -HETATM 2402 H1 HOH A 801 3.648 1.177 2.596 1.00 0.00 H -HETATM 2403 H2 HOH A 801 2.700 1.078 1.419 1.00 0.00 H -HETATM 2404 O HOH A 802 16.842 1.430 6.953 1.00 0.00 O -HETATM 2405 H1 HOH A 802 16.076 1.900 7.284 1.00 0.00 H -HETATM 2406 H2 HOH A 802 17.010 1.818 6.095 1.00 0.00 H -HETATM 2407 O HOH A 803 21.047 23.624 2.031 1.00 0.00 O -HETATM 2408 H1 HOH A 803 21.664 23.018 2.441 1.00 0.00 H -HETATM 2409 H2 HOH A 803 21.286 24.483 2.379 1.00 0.00 H -HETATM 2410 O HOH A 804 11.009 5.283 7.527 1.00 0.00 O -HETATM 2411 H1 HOH A 804 10.863 4.612 8.193 1.00 0.00 H -HETATM 2412 H2 HOH A 804 10.130 5.565 7.274 1.00 0.00 H -HETATM 2413 O HOH A 805 28.163 12.648 19.111 1.00 0.00 O -HETATM 2414 H1 HOH A 805 27.264 12.402 18.893 1.00 0.00 H -HETATM 2415 H2 HOH A 805 28.511 11.891 19.583 1.00 0.00 H -HETATM 2416 O HOH A 806 0.484 29.776 18.357 1.00 0.00 O -HETATM 2417 H1 HOH A 806 0.073 30.617 18.554 1.00 0.00 H -HETATM 2418 H2 HOH A 806 -0.065 29.396 17.671 1.00 0.00 H -HETATM 2419 O HOH A 807 19.992 20.803 3.972 1.00 0.00 O -HETATM 2420 H1 HOH A 807 20.857 20.463 3.745 1.00 0.00 H -HETATM 2421 H2 HOH A 807 19.472 20.685 3.177 1.00 0.00 H -HETATM 2422 O HOH A 808 20.239 9.623 12.303 1.00 0.00 O -HETATM 2423 H1 HOH A 808 19.986 10.545 12.330 1.00 0.00 H -HETATM 2424 H2 HOH A 808 21.175 9.624 12.504 1.00 0.00 H -HETATM 2425 O HOH A 809 27.475 18.761 24.358 1.00 0.00 O -HETATM 2426 H1 HOH A 809 27.333 19.582 23.886 1.00 0.00 H -HETATM 2427 H2 HOH A 809 27.010 18.103 23.842 1.00 0.00 H -HETATM 2428 O HOH A 810 2.056 27.301 0.691 1.00 0.00 O -HETATM 2429 H1 HOH A 810 1.315 27.563 0.145 1.00 0.00 H -HETATM 2430 H2 HOH A 810 2.590 26.748 0.121 1.00 0.00 H -HETATM 2431 O HOH A 811 2.595 23.022 21.547 1.00 0.00 O -HETATM 2432 H1 HOH A 811 3.483 22.913 21.886 1.00 0.00 H -HETATM 2433 H2 HOH A 811 2.116 23.445 22.259 1.00 0.00 H -HETATM 2434 O HOH A 812 0.560 1.929 26.657 1.00 0.00 O -HETATM 2435 H1 HOH A 812 -0.146 1.312 26.468 1.00 0.00 H -HETATM 2436 H2 HOH A 812 0.153 2.601 27.204 1.00 0.00 H -HETATM 2437 O HOH A 813 2.707 19.431 10.837 1.00 0.00 O -HETATM 2438 H1 HOH A 813 2.361 18.710 11.362 1.00 0.00 H -HETATM 2439 H2 HOH A 813 2.266 19.346 9.992 1.00 0.00 H -HETATM 2440 O HOH A 814 25.968 10.925 7.212 1.00 0.00 O -HETATM 2441 H1 HOH A 814 26.481 10.618 7.960 1.00 0.00 H -HETATM 2442 H2 HOH A 814 26.200 11.850 7.126 1.00 0.00 H -HETATM 2443 O HOH A 815 0.230 20.072 12.979 1.00 0.00 O -HETATM 2444 H1 HOH A 815 -0.230 20.119 13.817 1.00 0.00 H -HETATM 2445 H2 HOH A 815 1.128 20.331 13.184 1.00 0.00 H -HETATM 2446 O HOH A 816 9.049 12.051 17.800 1.00 0.00 O -HETATM 2447 H1 HOH A 816 8.370 12.487 18.314 1.00 0.00 H -HETATM 2448 H2 HOH A 816 9.718 12.722 17.667 1.00 0.00 H -HETATM 2449 O HOH A 817 11.395 23.483 1.305 1.00 0.00 O -HETATM 2450 H1 HOH A 817 10.808 24.229 1.182 1.00 0.00 H -HETATM 2451 H2 HOH A 817 11.488 23.404 2.254 1.00 0.00 H -HETATM 2452 O HOH A 818 5.438 27.075 17.665 1.00 0.00 O -HETATM 2453 H1 HOH A 818 5.473 27.650 16.901 1.00 0.00 H -HETATM 2454 H2 HOH A 818 4.611 27.296 18.094 1.00 0.00 H -HETATM 2455 O HOH A 819 9.689 8.426 28.155 1.00 0.00 O -HETATM 2456 H1 HOH A 819 9.577 9.352 28.371 1.00 0.00 H -HETATM 2457 H2 HOH A 819 9.504 8.374 27.218 1.00 0.00 H -HETATM 2458 O HOH A 820 28.107 27.723 11.683 1.00 0.00 O -HETATM 2459 H1 HOH A 820 27.342 27.702 12.258 1.00 0.00 H -HETATM 2460 H2 HOH A 820 28.109 28.609 11.319 1.00 0.00 H -HETATM 2461 O HOH A 821 25.125 18.595 28.490 1.00 0.00 O -HETATM 2462 H1 HOH A 821 25.916 18.892 28.039 1.00 0.00 H -HETATM 2463 H2 HOH A 821 24.796 19.376 28.937 1.00 0.00 H -HETATM 2464 O HOH A 822 20.586 26.780 7.518 1.00 0.00 O -HETATM 2465 H1 HOH A 822 20.363 25.850 7.484 1.00 0.00 H -HETATM 2466 H2 HOH A 822 21.482 26.800 7.856 1.00 0.00 H -HETATM 2467 O HOH A 823 16.465 23.601 16.451 1.00 0.00 O -HETATM 2468 H1 HOH A 823 17.097 24.203 16.058 1.00 0.00 H -HETATM 2469 H2 HOH A 823 16.725 23.547 17.371 1.00 0.00 H -HETATM 2470 O HOH A 824 20.849 18.412 10.398 1.00 0.00 O -HETATM 2471 H1 HOH A 824 20.208 18.981 10.824 1.00 0.00 H -HETATM 2472 H2 HOH A 824 20.346 17.644 10.128 1.00 0.00 H -HETATM 2473 O HOH A 825 7.823 30.047 19.583 1.00 0.00 O -HETATM 2474 H1 HOH A 825 8.455 30.599 19.124 1.00 0.00 H -HETATM 2475 H2 HOH A 825 8.151 30.003 20.482 1.00 0.00 H -HETATM 2476 O HOH A 826 1.287 19.062 8.323 1.00 0.00 O -HETATM 2477 H1 HOH A 826 0.658 18.376 8.547 1.00 0.00 H -HETATM 2478 H2 HOH A 826 1.848 18.664 7.657 1.00 0.00 H -HETATM 2479 O HOH A 827 15.598 29.508 25.763 1.00 0.00 O -HETATM 2480 H1 HOH A 827 15.862 30.427 25.811 1.00 0.00 H -HETATM 2481 H2 HOH A 827 15.644 29.293 24.832 1.00 0.00 H -HETATM 2482 O HOH A 828 25.938 27.275 13.151 1.00 0.00 O -HETATM 2483 H1 HOH A 828 25.197 26.986 12.618 1.00 0.00 H -HETATM 2484 H2 HOH A 828 26.153 26.517 13.694 1.00 0.00 H -HETATM 2485 O HOH A 829 23.760 26.499 22.469 1.00 0.00 O -HETATM 2486 H1 HOH A 829 23.539 25.743 23.013 1.00 0.00 H -HETATM 2487 H2 HOH A 829 23.396 26.290 21.608 1.00 0.00 H -HETATM 2488 O HOH A 830 3.567 21.640 25.638 1.00 0.00 O -HETATM 2489 H1 HOH A 830 3.555 20.900 26.245 1.00 0.00 H -HETATM 2490 H2 HOH A 830 4.230 21.407 24.989 1.00 0.00 H -HETATM 2491 O HOH A 831 26.220 7.626 13.642 1.00 0.00 O -HETATM 2492 H1 HOH A 831 26.265 6.887 13.037 1.00 0.00 H -HETATM 2493 H2 HOH A 831 25.298 7.672 13.897 1.00 0.00 H -HETATM 2494 O HOH A 832 7.743 27.439 11.794 1.00 0.00 O -HETATM 2495 H1 HOH A 832 8.057 28.303 12.061 1.00 0.00 H -HETATM 2496 H2 HOH A 832 8.532 26.971 11.520 1.00 0.00 H -HETATM 2497 O HOH A 833 28.556 10.574 15.612 1.00 0.00 O -HETATM 2498 H1 HOH A 833 29.443 10.432 15.943 1.00 0.00 H -HETATM 2499 H2 HOH A 833 28.571 10.216 14.725 1.00 0.00 H -HETATM 2500 O HOH A 834 5.598 17.197 13.929 1.00 0.00 O -HETATM 2501 H1 HOH A 834 5.730 17.852 13.244 1.00 0.00 H -HETATM 2502 H2 HOH A 834 4.662 17.241 14.126 1.00 0.00 H -HETATM 2503 O HOH A 835 9.070 17.596 10.859 1.00 0.00 O -HETATM 2504 H1 HOH A 835 8.644 17.831 10.035 1.00 0.00 H -HETATM 2505 H2 HOH A 835 8.899 18.340 11.438 1.00 0.00 H -HETATM 2506 O HOH A 836 26.667 13.021 28.325 1.00 0.00 O -HETATM 2507 H1 HOH A 836 26.773 13.902 28.683 1.00 0.00 H -HETATM 2508 H2 HOH A 836 27.135 13.043 27.490 1.00 0.00 H -HETATM 2509 O HOH A 837 13.732 10.136 13.432 1.00 0.00 O -HETATM 2510 H1 HOH A 837 14.292 10.877 13.664 1.00 0.00 H -HETATM 2511 H2 HOH A 837 12.929 10.276 13.933 1.00 0.00 H -HETATM 2512 O HOH A 838 2.154 16.931 12.373 1.00 0.00 O -HETATM 2513 H1 HOH A 838 1.316 16.549 12.635 1.00 0.00 H -HETATM 2514 H2 HOH A 838 2.615 16.218 11.931 1.00 0.00 H -HETATM 2515 O HOH A 839 14.853 23.543 20.475 1.00 0.00 O -HETATM 2516 H1 HOH A 839 14.696 23.778 21.390 1.00 0.00 H -HETATM 2517 H2 HOH A 839 14.385 24.210 19.972 1.00 0.00 H -HETATM 2518 O HOH A 840 7.211 6.661 5.140 1.00 0.00 O -HETATM 2519 H1 HOH A 840 7.880 6.400 4.508 1.00 0.00 H -HETATM 2520 H2 HOH A 840 6.389 6.620 4.651 1.00 0.00 H -HETATM 2521 O HOH A 841 0.068 4.727 8.518 1.00 0.00 O -HETATM 2522 H1 HOH A 841 0.973 5.036 8.474 1.00 0.00 H -HETATM 2523 H2 HOH A 841 -0.374 5.359 9.085 1.00 0.00 H -HETATM 2524 O HOH A 842 24.638 20.682 22.131 1.00 0.00 O -HETATM 2525 H1 HOH A 842 24.603 21.639 22.122 1.00 0.00 H -HETATM 2526 H2 HOH A 842 24.106 20.415 21.381 1.00 0.00 H -HETATM 2527 O HOH A 843 10.486 10.058 1.397 1.00 0.00 O -HETATM 2528 H1 HOH A 843 9.563 10.053 1.142 1.00 0.00 H -HETATM 2529 H2 HOH A 843 10.832 9.231 1.062 1.00 0.00 H -HETATM 2530 O HOH A 844 23.985 1.060 2.191 1.00 0.00 O -HETATM 2531 H1 HOH A 844 24.776 1.572 2.021 1.00 0.00 H -HETATM 2532 H2 HOH A 844 24.301 0.167 2.326 1.00 0.00 H -HETATM 2533 O HOH A 845 22.755 20.522 5.577 1.00 0.00 O -HETATM 2534 H1 HOH A 845 23.622 20.344 5.942 1.00 0.00 H -HETATM 2535 H2 HOH A 845 22.156 20.405 6.315 1.00 0.00 H -HETATM 2536 O HOH A 846 10.694 19.458 29.885 1.00 0.00 O -HETATM 2537 H1 HOH A 846 10.356 20.135 30.471 1.00 0.00 H -HETATM 2538 H2 HOH A 846 10.614 18.646 30.385 1.00 0.00 H -HETATM 2539 O HOH A 847 5.740 29.312 23.670 1.00 0.00 O -HETATM 2540 H1 HOH A 847 5.344 29.799 24.392 1.00 0.00 H -HETATM 2541 H2 HOH A 847 5.098 29.367 22.963 1.00 0.00 H -HETATM 2542 O HOH A 848 6.569 18.132 16.297 1.00 0.00 O -HETATM 2543 H1 HOH A 848 6.281 17.735 15.475 1.00 0.00 H -HETATM 2544 H2 HOH A 848 7.137 17.473 16.696 1.00 0.00 H -HETATM 2545 O HOH A 849 0.411 16.492 6.280 1.00 0.00 O -HETATM 2546 H1 HOH A 849 0.249 15.949 7.052 1.00 0.00 H -HETATM 2547 H2 HOH A 849 1.364 16.575 6.242 1.00 0.00 H -HETATM 2548 O HOH A 850 10.005 26.647 10.574 1.00 0.00 O -HETATM 2549 H1 HOH A 850 10.773 26.438 11.105 1.00 0.00 H -HETATM 2550 H2 HOH A 850 10.310 26.569 9.670 1.00 0.00 H -HETATM 2551 O HOH A 851 19.042 26.749 24.568 1.00 0.00 O -HETATM 2552 H1 HOH A 851 19.029 27.265 25.374 1.00 0.00 H -HETATM 2553 H2 HOH A 851 19.844 27.022 24.122 1.00 0.00 H -HETATM 2554 O HOH A 852 11.662 6.261 4.478 1.00 0.00 O -HETATM 2555 H1 HOH A 852 11.840 5.972 5.373 1.00 0.00 H -HETATM 2556 H2 HOH A 852 12.214 7.034 4.361 1.00 0.00 H -HETATM 2557 O HOH A 853 27.378 11.413 30.340 1.00 0.00 O -HETATM 2558 H1 HOH A 853 26.736 10.703 30.309 1.00 0.00 H -HETATM 2559 H2 HOH A 853 27.087 12.028 29.667 1.00 0.00 H -HETATM 2560 O HOH A 854 7.997 18.899 20.023 1.00 0.00 O -HETATM 2561 H1 HOH A 854 8.431 18.194 20.503 1.00 0.00 H -HETATM 2562 H2 HOH A 854 7.150 18.532 19.770 1.00 0.00 H -HETATM 2563 O HOH A 855 20.146 0.924 3.610 1.00 0.00 O -HETATM 2564 H1 HOH A 855 20.310 0.243 4.262 1.00 0.00 H -HETATM 2565 H2 HOH A 855 20.043 0.448 2.786 1.00 0.00 H -HETATM 2566 O HOH A 856 19.192 4.144 15.828 1.00 0.00 O -HETATM 2567 H1 HOH A 856 18.470 4.130 15.199 1.00 0.00 H -HETATM 2568 H2 HOH A 856 19.981 4.158 15.287 1.00 0.00 H -HETATM 2569 O HOH A 857 20.542 14.367 18.102 1.00 0.00 O -HETATM 2570 H1 HOH A 857 20.795 14.958 18.812 1.00 0.00 H -HETATM 2571 H2 HOH A 857 19.626 14.582 17.926 1.00 0.00 H -HETATM 2572 O HOH A 858 30.157 1.380 19.015 1.00 0.00 O -HETATM 2573 H1 HOH A 858 29.550 1.897 18.486 1.00 0.00 H -HETATM 2574 H2 HOH A 858 29.643 1.112 19.776 1.00 0.00 H -HETATM 2575 O HOH A 859 15.454 12.102 14.076 1.00 0.00 O -HETATM 2576 H1 HOH A 859 16.375 12.360 14.029 1.00 0.00 H -HETATM 2577 H2 HOH A 859 15.184 12.335 14.964 1.00 0.00 H -HETATM 2578 O HOH A 860 25.674 26.554 8.937 1.00 0.00 O -HETATM 2579 H1 HOH A 860 25.988 27.239 8.347 1.00 0.00 H -HETATM 2580 H2 HOH A 860 26.425 25.971 9.048 1.00 0.00 H -HETATM 2581 O HOH A 861 5.517 28.211 10.468 1.00 0.00 O -HETATM 2582 H1 HOH A 861 4.802 27.576 10.478 1.00 0.00 H -HETATM 2583 H2 HOH A 861 6.293 27.703 10.705 1.00 0.00 H -HETATM 2584 O HOH A 862 3.564 19.324 27.383 1.00 0.00 O -HETATM 2585 H1 HOH A 862 2.940 18.797 26.883 1.00 0.00 H -HETATM 2586 H2 HOH A 862 3.060 19.647 28.130 1.00 0.00 H -HETATM 2587 O HOH A 863 20.953 -0.301 19.348 1.00 0.00 O -HETATM 2588 H1 HOH A 863 20.270 0.369 19.369 1.00 0.00 H -HETATM 2589 H2 HOH A 863 21.768 0.191 19.248 1.00 0.00 H -HETATM 2590 O HOH A 864 28.247 25.231 10.272 1.00 0.00 O -HETATM 2591 H1 HOH A 864 28.802 24.693 10.836 1.00 0.00 H -HETATM 2592 H2 HOH A 864 28.243 26.092 10.690 1.00 0.00 H -HETATM 2593 O HOH A 865 21.512 10.630 4.914 1.00 0.00 O -HETATM 2594 H1 HOH A 865 21.053 10.574 5.752 1.00 0.00 H -HETATM 2595 H2 HOH A 865 20.826 10.836 4.278 1.00 0.00 H -HETATM 2596 O HOH A 866 4.158 19.043 2.252 1.00 0.00 O -HETATM 2597 H1 HOH A 866 3.893 18.419 1.577 1.00 0.00 H -HETATM 2598 H2 HOH A 866 4.796 18.565 2.783 1.00 0.00 H -HETATM 2599 O HOH A 867 24.471 8.096 1.720 1.00 0.00 O -HETATM 2600 H1 HOH A 867 23.992 7.311 1.454 1.00 0.00 H -HETATM 2601 H2 HOH A 867 23.942 8.473 2.424 1.00 0.00 H -HETATM 2602 O HOH A 868 2.715 13.652 19.102 1.00 0.00 O -HETATM 2603 H1 HOH A 868 3.167 13.218 19.826 1.00 0.00 H -HETATM 2604 H2 HOH A 868 2.246 14.379 19.512 1.00 0.00 H -HETATM 2605 O HOH A 869 3.316 15.027 10.812 1.00 0.00 O -HETATM 2606 H1 HOH A 869 4.082 15.266 10.292 1.00 0.00 H -HETATM 2607 H2 HOH A 869 3.545 14.183 11.202 1.00 0.00 H -HETATM 2608 O HOH A 870 14.299 13.637 12.227 1.00 0.00 O -HETATM 2609 H1 HOH A 870 14.914 14.371 12.204 1.00 0.00 H -HETATM 2610 H2 HOH A 870 14.685 13.020 12.849 1.00 0.00 H -HETATM 2611 O HOH A 871 7.362 21.292 28.057 1.00 0.00 O -HETATM 2612 H1 HOH A 871 8.068 21.422 27.424 1.00 0.00 H -HETATM 2613 H2 HOH A 871 6.786 22.046 27.932 1.00 0.00 H -HETATM 2614 O HOH A 872 14.444 4.251 25.079 1.00 0.00 O -HETATM 2615 H1 HOH A 872 15.312 4.558 24.816 1.00 0.00 H -HETATM 2616 H2 HOH A 872 14.145 4.897 25.719 1.00 0.00 H -HETATM 2617 O HOH A 873 25.039 1.961 8.180 1.00 0.00 O -HETATM 2618 H1 HOH A 873 25.797 2.541 8.248 1.00 0.00 H -HETATM 2619 H2 HOH A 873 25.411 1.079 8.176 1.00 0.00 H -HETATM 2620 O HOH A 874 26.509 21.285 18.349 1.00 0.00 O -HETATM 2621 H1 HOH A 874 27.022 20.605 18.786 1.00 0.00 H -HETATM 2622 H2 HOH A 874 26.991 22.094 18.516 1.00 0.00 H -HETATM 2623 O HOH A 875 23.130 8.606 3.885 1.00 0.00 O -HETATM 2624 H1 HOH A 875 22.596 9.389 4.025 1.00 0.00 H -HETATM 2625 H2 HOH A 875 23.707 8.569 4.647 1.00 0.00 H -HETATM 2626 O HOH A 876 13.458 11.538 29.299 1.00 0.00 O -HETATM 2627 H1 HOH A 876 12.969 10.742 29.092 1.00 0.00 H -HETATM 2628 H2 HOH A 876 13.064 11.859 30.110 1.00 0.00 H -HETATM 2629 O HOH A 877 7.766 1.797 11.873 1.00 0.00 O -HETATM 2630 H1 HOH A 877 7.555 2.556 12.416 1.00 0.00 H -HETATM 2631 H2 HOH A 877 6.918 1.399 11.675 1.00 0.00 H -HETATM 2632 O HOH A 878 21.626 25.814 14.298 1.00 0.00 O -HETATM 2633 H1 HOH A 878 20.950 25.166 14.496 1.00 0.00 H -HETATM 2634 H2 HOH A 878 22.409 25.487 14.739 1.00 0.00 H -HETATM 2635 O HOH A 879 4.981 23.276 4.614 1.00 0.00 O -HETATM 2636 H1 HOH A 879 4.702 24.151 4.882 1.00 0.00 H -HETATM 2637 H2 HOH A 879 5.133 23.351 3.672 1.00 0.00 H -HETATM 2638 O HOH A 880 5.099 12.098 29.226 1.00 0.00 O -HETATM 2639 H1 HOH A 880 5.315 12.931 29.645 1.00 0.00 H -HETATM 2640 H2 HOH A 880 4.742 12.343 28.373 1.00 0.00 H -HETATM 2641 O HOH A 881 12.153 16.082 27.835 1.00 0.00 O -HETATM 2642 H1 HOH A 881 11.488 15.750 28.438 1.00 0.00 H -HETATM 2643 H2 HOH A 881 11.815 16.932 27.551 1.00 0.00 H -HETATM 2644 O HOH A 882 20.002 2.558 30.662 1.00 0.00 O -HETATM 2645 H1 HOH A 882 20.717 2.011 30.987 1.00 0.00 H -HETATM 2646 H2 HOH A 882 19.858 2.259 29.765 1.00 0.00 H -HETATM 2647 O HOH A 883 14.752 12.947 27.390 1.00 0.00 O -HETATM 2648 H1 HOH A 883 14.286 12.384 28.008 1.00 0.00 H -HETATM 2649 H2 HOH A 883 14.064 13.324 26.841 1.00 0.00 H -HETATM 2650 O HOH A 884 28.804 2.293 14.626 1.00 0.00 O -HETATM 2651 H1 HOH A 884 27.958 2.269 15.074 1.00 0.00 H -HETATM 2652 H2 HOH A 884 29.139 3.174 14.793 1.00 0.00 H -HETATM 2653 O HOH A 885 22.660 10.537 13.018 1.00 0.00 O -HETATM 2654 H1 HOH A 885 23.089 10.955 12.271 1.00 0.00 H -HETATM 2655 H2 HOH A 885 22.554 11.240 13.658 1.00 0.00 H -HETATM 2656 O HOH A 886 12.122 10.986 8.681 1.00 0.00 O -HETATM 2657 H1 HOH A 886 12.383 10.144 9.054 1.00 0.00 H -HETATM 2658 H2 HOH A 886 12.846 11.576 8.893 1.00 0.00 H -HETATM 2659 O HOH A 887 29.959 24.786 16.941 1.00 0.00 O -HETATM 2660 H1 HOH A 887 30.406 25.396 16.354 1.00 0.00 H -HETATM 2661 H2 HOH A 887 29.127 25.213 17.142 1.00 0.00 H -HETATM 2662 O HOH A 888 13.858 14.905 8.291 1.00 0.00 O -HETATM 2663 H1 HOH A 888 14.144 14.179 8.846 1.00 0.00 H -HETATM 2664 H2 HOH A 888 14.481 15.608 8.474 1.00 0.00 H -HETATM 2665 O HOH A 889 16.197 19.028 6.468 1.00 0.00 O -HETATM 2666 H1 HOH A 889 17.007 18.851 5.989 1.00 0.00 H -HETATM 2667 H2 HOH A 889 15.500 18.813 5.849 1.00 0.00 H -HETATM 2668 O HOH A 890 29.177 15.100 19.358 1.00 0.00 O -HETATM 2669 H1 HOH A 890 28.843 14.203 19.354 1.00 0.00 H -HETATM 2670 H2 HOH A 890 29.827 15.117 18.655 1.00 0.00 H -HETATM 2671 O HOH A 891 1.257 15.378 8.823 1.00 0.00 O -HETATM 2672 H1 HOH A 891 1.779 15.243 9.614 1.00 0.00 H -HETATM 2673 H2 HOH A 891 1.372 14.573 8.319 1.00 0.00 H -HETATM 2674 O HOH A 892 9.434 26.851 22.163 1.00 0.00 O -HETATM 2675 H1 HOH A 892 9.489 26.436 23.024 1.00 0.00 H -HETATM 2676 H2 HOH A 892 8.962 26.219 21.621 1.00 0.00 H -HETATM 2677 O HOH A 893 17.169 28.700 2.150 1.00 0.00 O -HETATM 2678 H1 HOH A 893 16.677 28.160 1.532 1.00 0.00 H -HETATM 2679 H2 HOH A 893 17.491 28.081 2.805 1.00 0.00 H -HETATM 2680 O HOH A 894 15.527 23.377 4.713 1.00 0.00 O -HETATM 2681 H1 HOH A 894 15.904 22.927 3.956 1.00 0.00 H -HETATM 2682 H2 HOH A 894 15.394 24.277 4.415 1.00 0.00 H -HETATM 2683 O HOH A 895 28.722 22.877 29.553 1.00 0.00 O -HETATM 2684 H1 HOH A 895 28.357 22.127 30.024 1.00 0.00 H -HETATM 2685 H2 HOH A 895 29.375 22.496 28.966 1.00 0.00 H -HETATM 2686 O HOH A 896 22.218 17.333 6.369 1.00 0.00 O -HETATM 2687 H1 HOH A 896 21.267 17.256 6.450 1.00 0.00 H -HETATM 2688 H2 HOH A 896 22.390 17.203 5.436 1.00 0.00 H -HETATM 2689 O HOH A 897 1.608 0.235 28.757 1.00 0.00 O -HETATM 2690 H1 HOH A 897 2.028 0.694 29.485 1.00 0.00 H -HETATM 2691 H2 HOH A 897 1.291 0.933 28.184 1.00 0.00 H -HETATM 2692 O HOH A 898 5.685 11.730 22.567 1.00 0.00 O -HETATM 2693 H1 HOH A 898 5.818 12.157 23.413 1.00 0.00 H -HETATM 2694 H2 HOH A 898 6.546 11.756 22.148 1.00 0.00 H -HETATM 2695 O HOH A 899 8.395 1.002 15.990 1.00 0.00 O -HETATM 2696 H1 HOH A 899 7.510 1.353 16.095 1.00 0.00 H -HETATM 2697 H2 HOH A 899 8.288 0.256 15.400 1.00 0.00 H -HETATM 2698 O HOH A 900 16.460 29.550 12.329 1.00 0.00 O -HETATM 2699 H1 HOH A 900 16.142 29.193 13.158 1.00 0.00 H -HETATM 2700 H2 HOH A 900 17.105 30.210 12.584 1.00 0.00 H -HETATM 2701 O HOH A 901 8.461 24.262 27.002 1.00 0.00 O -HETATM 2702 H1 HOH A 901 8.796 23.389 26.797 1.00 0.00 H -HETATM 2703 H2 HOH A 901 7.752 24.107 27.627 1.00 0.00 H -HETATM 2704 O HOH A 902 25.732 9.031 11.369 1.00 0.00 O -HETATM 2705 H1 HOH A 902 26.154 8.674 12.151 1.00 0.00 H -HETATM 2706 H2 HOH A 902 24.994 8.443 11.206 1.00 0.00 H -HETATM 2707 O HOH A 903 6.123 21.554 9.471 1.00 0.00 O -HETATM 2708 H1 HOH A 903 6.480 22.419 9.675 1.00 0.00 H -HETATM 2709 H2 HOH A 903 5.499 21.379 10.175 1.00 0.00 H -HETATM 2710 O HOH A 904 29.458 8.785 8.493 1.00 0.00 O -HETATM 2711 H1 HOH A 904 29.272 8.721 7.556 1.00 0.00 H -HETATM 2712 H2 HOH A 904 28.834 9.435 8.818 1.00 0.00 H -HETATM 2713 O HOH A 905 15.815 19.996 10.994 1.00 0.00 O -HETATM 2714 H1 HOH A 905 16.264 20.500 10.316 1.00 0.00 H -HETATM 2715 H2 HOH A 905 15.165 19.478 10.518 1.00 0.00 H -HETATM 2716 O HOH A 906 10.668 30.084 3.129 1.00 0.00 O -HETATM 2717 H1 HOH A 906 9.981 30.643 3.492 1.00 0.00 H -HETATM 2718 H2 HOH A 906 10.377 29.894 2.238 1.00 0.00 H -HETATM 2719 O HOH A 907 28.698 15.520 14.844 1.00 0.00 O -HETATM 2720 H1 HOH A 907 29.124 14.786 15.286 1.00 0.00 H -HETATM 2721 H2 HOH A 907 28.317 16.039 15.552 1.00 0.00 H -HETATM 2722 O HOH A 908 29.999 14.187 24.886 1.00 0.00 O -HETATM 2723 H1 HOH A 908 29.950 13.687 24.071 1.00 0.00 H -HETATM 2724 H2 HOH A 908 29.511 14.990 24.705 1.00 0.00 H -HETATM 2725 O HOH A 909 12.931 22.122 5.940 1.00 0.00 O -HETATM 2726 H1 HOH A 909 13.169 22.810 6.562 1.00 0.00 H -HETATM 2727 H2 HOH A 909 13.715 21.999 5.406 1.00 0.00 H -HETATM 2728 O HOH A 910 1.550 13.581 25.719 1.00 0.00 O -HETATM 2729 H1 HOH A 910 1.694 14.014 26.560 1.00 0.00 H -HETATM 2730 H2 HOH A 910 0.685 13.881 25.440 1.00 0.00 H -HETATM 2731 O HOH A 911 4.257 2.225 20.559 1.00 0.00 O -HETATM 2732 H1 HOH A 911 4.139 2.270 21.508 1.00 0.00 H -HETATM 2733 H2 HOH A 911 4.783 1.437 20.419 1.00 0.00 H -HETATM 2734 O HOH A 912 13.586 0.975 1.365 1.00 0.00 O -HETATM 2735 H1 HOH A 912 12.652 1.187 1.376 1.00 0.00 H -HETATM 2736 H2 HOH A 912 13.799 0.877 0.437 1.00 0.00 H -HETATM 2737 O HOH A 913 10.893 18.328 27.281 1.00 0.00 O -HETATM 2738 H1 HOH A 913 11.025 19.079 26.701 1.00 0.00 H -HETATM 2739 H2 HOH A 913 10.748 18.714 28.144 1.00 0.00 H -HETATM 2740 O HOH A 914 24.013 25.362 16.149 1.00 0.00 O -HETATM 2741 H1 HOH A 914 23.536 24.721 16.676 1.00 0.00 H -HETATM 2742 H2 HOH A 914 23.858 26.197 16.590 1.00 0.00 H -HETATM 2743 O HOH A 915 14.134 4.794 17.003 1.00 0.00 O -HETATM 2744 H1 HOH A 915 13.413 4.166 17.033 1.00 0.00 H -HETATM 2745 H2 HOH A 915 14.653 4.601 17.784 1.00 0.00 H -HETATM 2746 O HOH A 916 20.548 6.784 26.462 1.00 0.00 O -HETATM 2747 H1 HOH A 916 21.466 7.034 26.563 1.00 0.00 H -HETATM 2748 H2 HOH A 916 20.190 6.817 27.349 1.00 0.00 H -HETATM 2749 O HOH A 917 30.802 0.425 14.787 1.00 0.00 O -HETATM 2750 H1 HOH A 917 31.496 0.801 15.327 1.00 0.00 H -HETATM 2751 H2 HOH A 917 30.064 1.026 14.890 1.00 0.00 H -HETATM 2752 O HOH A 918 18.597 19.518 14.759 1.00 0.00 O -HETATM 2753 H1 HOH A 918 19.336 19.885 15.245 1.00 0.00 H -HETATM 2754 H2 HOH A 918 17.853 20.070 15.000 1.00 0.00 H -HETATM 2755 O HOH A 919 27.816 6.976 29.050 1.00 0.00 O -HETATM 2756 H1 HOH A 919 28.453 6.470 28.545 1.00 0.00 H -HETATM 2757 H2 HOH A 919 27.223 6.319 29.414 1.00 0.00 H -HETATM 2758 O HOH A 920 9.683 13.161 30.137 1.00 0.00 O -HETATM 2759 H1 HOH A 920 9.664 13.996 29.669 1.00 0.00 H -HETATM 2760 H2 HOH A 920 9.025 13.257 30.825 1.00 0.00 H -HETATM 2761 O HOH A 921 17.670 1.860 4.231 1.00 0.00 O -HETATM 2762 H1 HOH A 921 17.166 1.138 3.854 1.00 0.00 H -HETATM 2763 H2 HOH A 921 18.550 1.752 3.869 1.00 0.00 H -HETATM 2764 O HOH A 922 25.285 24.475 28.032 1.00 0.00 O -HETATM 2765 H1 HOH A 922 24.971 24.405 28.934 1.00 0.00 H -HETATM 2766 H2 HOH A 922 26.182 24.799 28.116 1.00 0.00 H -HETATM 2767 O HOH A 923 22.999 1.457 29.376 1.00 0.00 O -HETATM 2768 H1 HOH A 923 23.808 1.928 29.576 1.00 0.00 H -HETATM 2769 H2 HOH A 923 22.602 1.289 30.231 1.00 0.00 H -HETATM 2770 O HOH A 924 9.062 16.629 21.075 1.00 0.00 O -HETATM 2771 H1 HOH A 924 9.645 16.309 21.764 1.00 0.00 H -HETATM 2772 H2 HOH A 924 9.518 16.423 20.259 1.00 0.00 H -HETATM 2773 O HOH A 925 14.239 13.692 23.591 1.00 0.00 O -HETATM 2774 H1 HOH A 925 13.629 13.690 24.329 1.00 0.00 H -HETATM 2775 H2 HOH A 925 15.092 13.512 23.984 1.00 0.00 H -HETATM 2776 O HOH A 926 9.664 16.777 5.654 1.00 0.00 O -HETATM 2777 H1 HOH A 926 10.565 16.456 5.697 1.00 0.00 H -HETATM 2778 H2 HOH A 926 9.204 16.294 6.340 1.00 0.00 H -HETATM 2779 O HOH A 927 27.844 20.055 5.154 1.00 0.00 O -HETATM 2780 H1 HOH A 927 28.333 20.806 5.492 1.00 0.00 H -HETATM 2781 H2 HOH A 927 28.466 19.328 5.192 1.00 0.00 H -HETATM 2782 O HOH A 928 1.977 15.478 20.999 1.00 0.00 O -HETATM 2783 H1 HOH A 928 2.729 16.046 20.829 1.00 0.00 H -HETATM 2784 H2 HOH A 928 2.227 14.973 21.773 1.00 0.00 H -HETATM 2785 O HOH A 929 4.939 8.131 2.641 1.00 0.00 O -HETATM 2786 H1 HOH A 929 5.828 8.052 2.295 1.00 0.00 H -HETATM 2787 H2 HOH A 929 4.932 8.975 3.094 1.00 0.00 H -HETATM 2788 O HOH A 930 1.726 29.420 10.361 1.00 0.00 O -HETATM 2789 H1 HOH A 930 0.996 29.530 9.752 1.00 0.00 H -HETATM 2790 H2 HOH A 930 1.353 29.612 11.221 1.00 0.00 H -HETATM 2791 O HOH A 931 29.157 13.904 9.836 1.00 0.00 O -HETATM 2792 H1 HOH A 931 28.464 14.532 10.039 1.00 0.00 H -HETATM 2793 H2 HOH A 931 29.282 13.982 8.890 1.00 0.00 H -HETATM 2794 O HOH A 932 30.703 15.746 1.037 1.00 0.00 O -HETATM 2795 H1 HOH A 932 30.075 15.918 0.336 1.00 0.00 H -HETATM 2796 H2 HOH A 932 30.866 16.603 1.430 1.00 0.00 H -HETATM 2797 O HOH A 933 24.668 12.889 2.062 1.00 0.00 O -HETATM 2798 H1 HOH A 933 24.395 12.636 2.944 1.00 0.00 H -HETATM 2799 H2 HOH A 933 24.000 12.513 1.488 1.00 0.00 H -HETATM 2800 O HOH A 934 6.974 24.089 10.253 1.00 0.00 O -HETATM 2801 H1 HOH A 934 6.843 24.811 9.639 1.00 0.00 H -HETATM 2802 H2 HOH A 934 6.369 24.272 10.972 1.00 0.00 H -HETATM 2803 O HOH A 935 22.678 24.291 23.507 1.00 0.00 O -HETATM 2804 H1 HOH A 935 22.576 24.106 24.441 1.00 0.00 H -HETATM 2805 H2 HOH A 935 22.052 23.708 23.078 1.00 0.00 H -HETATM 2806 O HOH A 936 17.504 24.599 8.757 1.00 0.00 O -HETATM 2807 H1 HOH A 936 17.212 23.893 8.179 1.00 0.00 H -HETATM 2808 H2 HOH A 936 18.414 24.755 8.503 1.00 0.00 H -HETATM 2809 O HOH A 937 29.925 11.086 20.623 1.00 0.00 O -HETATM 2810 H1 HOH A 937 30.871 11.114 20.481 1.00 0.00 H -HETATM 2811 H2 HOH A 937 29.659 10.224 20.303 1.00 0.00 H -HETATM 2812 O HOH A 938 5.403 24.523 12.357 1.00 0.00 O -HETATM 2813 H1 HOH A 938 4.596 24.178 11.973 1.00 0.00 H -HETATM 2814 H2 HOH A 938 5.144 25.356 12.751 1.00 0.00 H -HETATM 2815 O HOH A 939 4.226 29.981 8.863 1.00 0.00 O -HETATM 2816 H1 HOH A 939 4.788 29.342 9.301 1.00 0.00 H -HETATM 2817 H2 HOH A 939 3.352 29.814 9.216 1.00 0.00 H -HETATM 2818 O HOH A 940 29.203 25.453 7.634 1.00 0.00 O -HETATM 2819 H1 HOH A 940 28.606 24.992 7.044 1.00 0.00 H -HETATM 2820 H2 HOH A 940 28.841 25.303 8.507 1.00 0.00 H -HETATM 2821 O HOH A 941 27.913 17.078 8.301 1.00 0.00 O -HETATM 2822 H1 HOH A 941 27.975 16.855 7.372 1.00 0.00 H -HETATM 2823 H2 HOH A 941 28.808 17.305 8.553 1.00 0.00 H -HETATM 2824 O HOH A 942 9.673 7.383 20.256 1.00 0.00 O -HETATM 2825 H1 HOH A 942 10.151 7.487 19.433 1.00 0.00 H -HETATM 2826 H2 HOH A 942 9.944 6.525 20.583 1.00 0.00 H -HETATM 2827 O HOH A 943 26.421 25.204 14.873 1.00 0.00 O -HETATM 2828 H1 HOH A 943 25.551 25.132 15.267 1.00 0.00 H -HETATM 2829 H2 HOH A 943 26.544 24.376 14.410 1.00 0.00 H -HETATM 2830 O HOH A 944 15.736 9.889 5.152 1.00 0.00 O -HETATM 2831 H1 HOH A 944 16.436 9.676 4.536 1.00 0.00 H -HETATM 2832 H2 HOH A 944 16.090 9.653 6.010 1.00 0.00 H -HETATM 2833 O HOH A 945 7.249 7.566 1.139 1.00 0.00 O -HETATM 2834 H1 HOH A 945 8.071 7.098 1.281 1.00 0.00 H -HETATM 2835 H2 HOH A 945 7.516 8.460 0.926 1.00 0.00 H -HETATM 2836 O HOH A 946 21.819 3.852 11.348 1.00 0.00 O -HETATM 2837 H1 HOH A 946 21.188 3.213 11.017 1.00 0.00 H -HETATM 2838 H2 HOH A 946 22.658 3.391 11.331 1.00 0.00 H -HETATM 2839 O HOH A 947 22.408 18.590 25.429 1.00 0.00 O -HETATM 2840 H1 HOH A 947 22.945 18.449 24.649 1.00 0.00 H -HETATM 2841 H2 HOH A 947 21.516 18.681 25.094 1.00 0.00 H -HETATM 2842 O HOH A 948 9.774 23.500 16.312 1.00 0.00 O -HETATM 2843 H1 HOH A 948 9.072 23.845 15.760 1.00 0.00 H -HETATM 2844 H2 HOH A 948 10.176 22.809 15.786 1.00 0.00 H -HETATM 2845 O HOH A 949 10.675 7.593 11.348 1.00 0.00 O -HETATM 2846 H1 HOH A 949 10.802 7.361 12.268 1.00 0.00 H -HETATM 2847 H2 HOH A 949 9.918 7.077 11.072 1.00 0.00 H -HETATM 2848 O HOH A 950 25.446 22.079 26.658 1.00 0.00 O -HETATM 2849 H1 HOH A 950 24.572 21.693 26.715 1.00 0.00 H -HETATM 2850 H2 HOH A 950 25.392 22.872 27.191 1.00 0.00 H -HETATM 2851 O HOH A 951 4.678 0.393 17.187 1.00 0.00 O -HETATM 2852 H1 HOH A 951 5.284 1.060 16.863 1.00 0.00 H -HETATM 2853 H2 HOH A 951 4.842 0.357 18.129 1.00 0.00 H -HETATM 2854 O HOH A 952 19.511 16.261 9.289 1.00 0.00 O -HETATM 2855 H1 HOH A 952 19.379 16.450 8.360 1.00 0.00 H -HETATM 2856 H2 HOH A 952 18.655 15.965 9.598 1.00 0.00 H -HETATM 2857 O HOH A 953 28.319 16.487 25.479 1.00 0.00 O -HETATM 2858 H1 HOH A 953 27.431 16.156 25.610 1.00 0.00 H -HETATM 2859 H2 HOH A 953 28.198 17.381 25.161 1.00 0.00 H -HETATM 2860 O HOH A 954 19.666 29.932 1.418 1.00 0.00 O -HETATM 2861 H1 HOH A 954 18.879 29.496 1.744 1.00 0.00 H -HETATM 2862 H2 HOH A 954 20.270 29.217 1.216 1.00 0.00 H -HETATM 2863 O HOH A 955 16.685 23.889 31.061 1.00 0.00 O -HETATM 2864 H1 HOH A 955 16.725 23.460 30.207 1.00 0.00 H -HETATM 2865 H2 HOH A 955 15.859 24.372 31.050 1.00 0.00 H -HETATM 2866 O HOH A 956 14.050 7.274 20.961 1.00 0.00 O -HETATM 2867 H1 HOH A 956 14.055 7.897 20.234 1.00 0.00 H -HETATM 2868 H2 HOH A 956 14.637 7.660 21.612 1.00 0.00 H -HETATM 2869 O HOH A 957 21.146 4.636 13.954 1.00 0.00 O -HETATM 2870 H1 HOH A 957 22.034 4.428 14.244 1.00 0.00 H -HETATM 2871 H2 HOH A 957 21.151 4.451 13.015 1.00 0.00 H -HETATM 2872 O HOH A 958 9.268 20.273 17.907 1.00 0.00 O -HETATM 2873 H1 HOH A 958 8.914 19.704 18.591 1.00 0.00 H -HETATM 2874 H2 HOH A 958 9.885 20.844 18.365 1.00 0.00 H -HETATM 2875 O HOH A 959 8.109 16.018 16.850 1.00 0.00 O -HETATM 2876 H1 HOH A 959 8.658 15.909 17.626 1.00 0.00 H -HETATM 2877 H2 HOH A 959 7.613 15.201 16.791 1.00 0.00 H -HETATM 2878 O HOH A 960 0.566 9.381 3.547 1.00 0.00 O -HETATM 2879 H1 HOH A 960 -0.156 9.858 3.956 1.00 0.00 H -HETATM 2880 H2 HOH A 960 0.815 9.919 2.796 1.00 0.00 H -HETATM 2881 O HOH A 961 3.768 28.980 2.026 1.00 0.00 O -HETATM 2882 H1 HOH A 961 3.317 29.824 2.018 1.00 0.00 H -HETATM 2883 H2 HOH A 961 3.168 28.383 1.579 1.00 0.00 H -HETATM 2884 O HOH A 962 18.233 24.390 2.402 1.00 0.00 O -HETATM 2885 H1 HOH A 962 19.030 23.908 2.181 1.00 0.00 H -HETATM 2886 H2 HOH A 962 17.652 24.249 1.655 1.00 0.00 H -HETATM 2887 O HOH A 963 25.079 23.195 6.838 1.00 0.00 O -HETATM 2888 H1 HOH A 963 25.093 22.243 6.741 1.00 0.00 H -HETATM 2889 H2 HOH A 963 25.969 23.472 6.620 1.00 0.00 H -HETATM 2890 O HOH A 964 19.785 18.497 24.999 1.00 0.00 O -HETATM 2891 H1 HOH A 964 19.684 18.552 25.949 1.00 0.00 H -HETATM 2892 H2 HOH A 964 19.677 17.567 24.800 1.00 0.00 H -HETATM 2893 O HOH A 965 11.982 20.325 9.353 1.00 0.00 O -HETATM 2894 H1 HOH A 965 11.759 20.291 8.423 1.00 0.00 H -HETATM 2895 H2 HOH A 965 11.233 20.757 9.764 1.00 0.00 H -HETATM 2896 O HOH A 966 22.036 12.580 8.148 1.00 0.00 O -HETATM 2897 H1 HOH A 966 22.054 13.347 8.721 1.00 0.00 H -HETATM 2898 H2 HOH A 966 22.277 12.919 7.286 1.00 0.00 H -HETATM 2899 O HOH A 967 3.980 17.896 22.733 1.00 0.00 O -HETATM 2900 H1 HOH A 967 4.838 17.856 23.155 1.00 0.00 H -HETATM 2901 H2 HOH A 967 4.025 17.240 22.037 1.00 0.00 H -HETATM 2902 O HOH A 968 17.187 22.702 25.714 1.00 0.00 O -HETATM 2903 H1 HOH A 968 16.468 23.319 25.576 1.00 0.00 H -HETATM 2904 H2 HOH A 968 16.956 21.942 25.180 1.00 0.00 H -HETATM 2905 O HOH A 969 8.978 20.703 1.151 1.00 0.00 O -HETATM 2906 H1 HOH A 969 9.665 20.976 1.759 1.00 0.00 H -HETATM 2907 H2 HOH A 969 8.629 19.896 1.529 1.00 0.00 H -HETATM 2908 O HOH A 970 0.825 12.737 10.327 1.00 0.00 O -HETATM 2909 H1 HOH A 970 0.751 11.980 9.747 1.00 0.00 H -HETATM 2910 H2 HOH A 970 0.153 13.344 10.017 1.00 0.00 H -HETATM 2911 O HOH A 971 2.599 23.706 18.925 1.00 0.00 O -HETATM 2912 H1 HOH A 971 2.725 23.611 19.870 1.00 0.00 H -HETATM 2913 H2 HOH A 971 3.343 23.245 18.537 1.00 0.00 H -HETATM 2914 O HOH A 972 5.401 17.767 9.610 1.00 0.00 O -HETATM 2915 H1 HOH A 972 5.526 18.181 10.464 1.00 0.00 H -HETATM 2916 H2 HOH A 972 4.791 18.343 9.150 1.00 0.00 H -HETATM 2917 O HOH A 973 8.489 3.347 3.042 1.00 0.00 O -HETATM 2918 H1 HOH A 973 8.774 4.212 3.337 1.00 0.00 H -HETATM 2919 H2 HOH A 973 7.709 3.519 2.515 1.00 0.00 H -HETATM 2920 O HOH A 974 27.982 30.178 10.399 1.00 0.00 O -HETATM 2921 H1 HOH A 974 27.954 31.017 10.859 1.00 0.00 H -HETATM 2922 H2 HOH A 974 28.824 30.182 9.944 1.00 0.00 H -HETATM 2923 O HOH A 975 2.427 14.919 28.112 1.00 0.00 O -HETATM 2924 H1 HOH A 975 2.053 14.356 28.790 1.00 0.00 H -HETATM 2925 H2 HOH A 975 2.078 15.789 28.305 1.00 0.00 H -HETATM 2926 O HOH A 976 4.172 6.385 4.697 1.00 0.00 O -HETATM 2927 H1 HOH A 976 4.507 6.744 3.875 1.00 0.00 H -HETATM 2928 H2 HOH A 976 3.334 6.828 4.829 1.00 0.00 H -HETATM 2929 O HOH A 977 16.115 27.811 30.645 1.00 0.00 O -HETATM 2930 H1 HOH A 977 15.799 28.702 30.495 1.00 0.00 H -HETATM 2931 H2 HOH A 977 16.591 27.587 29.845 1.00 0.00 H -HETATM 2932 O HOH A 978 13.720 24.709 28.631 1.00 0.00 O -HETATM 2933 H1 HOH A 978 13.881 25.145 29.468 1.00 0.00 H -HETATM 2934 H2 HOH A 978 13.184 25.330 28.137 1.00 0.00 H -HETATM 2935 O HOH A 979 14.694 14.173 20.834 1.00 0.00 O -HETATM 2936 H1 HOH A 979 13.885 13.767 20.522 1.00 0.00 H -HETATM 2937 H2 HOH A 979 14.651 14.094 21.787 1.00 0.00 H -HETATM 2938 O HOH A 980 13.711 2.691 3.447 1.00 0.00 O -HETATM 2939 H1 HOH A 980 13.934 2.209 2.650 1.00 0.00 H -HETATM 2940 H2 HOH A 980 13.116 2.109 3.920 1.00 0.00 H -HETATM 2941 O HOH A 981 14.779 3.304 7.826 1.00 0.00 O -HETATM 2942 H1 HOH A 981 14.379 3.998 7.301 1.00 0.00 H -HETATM 2943 H2 HOH A 981 15.005 3.729 8.653 1.00 0.00 H -HETATM 2944 O HOH A 982 25.863 5.160 29.660 1.00 0.00 O -HETATM 2945 H1 HOH A 982 25.255 4.945 30.368 1.00 0.00 H -HETATM 2946 H2 HOH A 982 26.008 4.329 29.208 1.00 0.00 H -HETATM 2947 O HOH A 983 28.610 11.802 11.629 1.00 0.00 O -HETATM 2948 H1 HOH A 983 28.055 12.295 12.234 1.00 0.00 H -HETATM 2949 H2 HOH A 983 28.944 12.461 11.020 1.00 0.00 H -HETATM 2950 O HOH A 984 11.187 3.313 9.413 1.00 0.00 O -HETATM 2951 H1 HOH A 984 11.956 2.759 9.279 1.00 0.00 H -HETATM 2952 H2 HOH A 984 10.463 2.697 9.521 1.00 0.00 H -HETATM 2953 O HOH A 985 19.330 4.623 25.126 1.00 0.00 O -HETATM 2954 H1 HOH A 985 19.832 5.295 25.588 1.00 0.00 H -HETATM 2955 H2 HOH A 985 19.948 4.253 24.496 1.00 0.00 H -HETATM 2956 O HOH A 986 21.144 15.171 15.523 1.00 0.00 O -HETATM 2957 H1 HOH A 986 21.309 16.092 15.723 1.00 0.00 H -HETATM 2958 H2 HOH A 986 21.026 14.757 16.378 1.00 0.00 H -HETATM 2959 O HOH A 987 20.526 21.158 16.204 1.00 0.00 O -HETATM 2960 H1 HOH A 987 21.455 21.332 16.055 1.00 0.00 H -HETATM 2961 H2 HOH A 987 20.498 20.711 17.050 1.00 0.00 H -HETATM 2962 O HOH A 988 11.877 0.384 26.384 1.00 0.00 O -HETATM 2963 H1 HOH A 988 12.655 0.874 26.118 1.00 0.00 H -HETATM 2964 H2 HOH A 988 11.461 0.936 27.047 1.00 0.00 H -HETATM 2965 O HOH A 989 23.560 25.813 26.598 1.00 0.00 O -HETATM 2966 H1 HOH A 989 24.174 25.385 27.195 1.00 0.00 H -HETATM 2967 H2 HOH A 989 23.093 25.091 26.177 1.00 0.00 H -HETATM 2968 O HOH A 990 26.099 25.300 20.573 1.00 0.00 O -HETATM 2969 H1 HOH A 990 26.673 26.058 20.466 1.00 0.00 H -HETATM 2970 H2 HOH A 990 25.288 25.548 20.129 1.00 0.00 H -HETATM 2971 O HOH A 991 8.141 5.579 7.580 1.00 0.00 O -HETATM 2972 H1 HOH A 991 7.474 4.893 7.589 1.00 0.00 H -HETATM 2973 H2 HOH A 991 7.881 6.157 6.862 1.00 0.00 H -HETATM 2974 O HOH A 992 21.198 23.805 30.305 1.00 0.00 O -HETATM 2975 H1 HOH A 992 21.083 23.776 31.254 1.00 0.00 H -HETATM 2976 H2 HOH A 992 20.327 24.008 29.963 1.00 0.00 H -HETATM 2977 O HOH A 993 0.688 4.725 13.272 1.00 0.00 O -HETATM 2978 H1 HOH A 993 1.175 5.548 13.230 1.00 0.00 H -HETATM 2979 H2 HOH A 993 1.360 4.054 13.393 1.00 0.00 H -HETATM 2980 O HOH A 994 7.773 29.541 14.750 1.00 0.00 O -HETATM 2981 H1 HOH A 994 8.409 29.648 14.042 1.00 0.00 H -HETATM 2982 H2 HOH A 994 8.137 28.844 15.295 1.00 0.00 H -HETATM 2983 O HOH A 995 9.065 30.035 11.958 1.00 0.00 O -HETATM 2984 H1 HOH A 995 8.736 30.931 12.038 1.00 0.00 H -HETATM 2985 H2 HOH A 995 9.010 29.842 11.022 1.00 0.00 H -HETATM 2986 O HOH A 996 11.100 6.229 25.401 1.00 0.00 O -HETATM 2987 H1 HOH A 996 11.875 6.368 25.947 1.00 0.00 H -HETATM 2988 H2 HOH A 996 11.368 6.513 24.527 1.00 0.00 H -TER 2989 HOH A 996 -ENDMDL -END diff --git a/examples/water_dimer/fullpol.xml b/examples/water_dimer/fullpol.xml deleted file mode 100644 index f9ee3c764..000000000 --- a/examples/water_dimer/fullpol.xml +++ /dev/null @@ -1,46 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/examples/water_dimer/ref_out b/examples/water_dimer/ref_out deleted file mode 100644 index 721b98623..000000000 --- a/examples/water_dimer/ref_out +++ /dev/null @@ -1,15 +0,0 @@ -# Electrostatic Energy (kJ/mol) --7.293558858268511 -[1.1249001 0.26906 0.26906 1.1249001 0.26906 0.26906 ] -[0.33 0.33 0.33 0.33 0.33 0.33] -None -# Polarizable Electrostatic Energy (kJ/mol) --7.7266276346654195 -[[ 0.00543887 -0.00743447 -0.00622844] - [ 0.00367873 -0.0041697 -0.00312143] - [ 0.00113823 -0.00186278 -0.00046946] - [ 0.01158455 -0.01229083 0.00133143] - [ 0.00168802 -0.0020649 0.00157321] - [ 0.00199699 -0.00112192 0.0002542 ]] -1 -True diff --git a/examples/water_dimer/run_admp.py b/examples/water_dimer/run_admp.py deleted file mode 100755 index 3738b17d4..000000000 --- a/examples/water_dimer/run_admp.py +++ /dev/null @@ -1,190 +0,0 @@ -#!/usr/bin/env python -import sys -import numpy as np -import jax.numpy as jnp -from jax import grad, value_and_grad -from jax_md import partition, space -import dmff -from dmff.admp.settings import * -from dmff.admp.multipole import convert_cart2harm -from dmff.admp.pme import ADMPPmeForce -from dmff.admp.parser import * -from dmff.admp.disp_pme import ADMPDispPmeForce -from dmff.admp.pairwise import generate_pairwise_interaction, TT_damping_qq_c6_kernel - - -import linecache -def get_line_context(file_path, line_number): - return linecache.getline(file_path,line_number).strip() - - -# below is the validation code -if __name__ == '__main__': - pdb = str('dimer.pdb') - xml = str('fullpol.xml') - pdbinfo = read_pdb(pdb) - serials = pdbinfo['serials'] - names = pdbinfo['names'] - resNames = pdbinfo['resNames'] - resSeqs = pdbinfo['resSeqs'] - positions = pdbinfo['positions'] - box = pdbinfo['box'] # a, b, c, α, β, γ - charges = pdbinfo['charges'] - positions = jnp.asarray(positions) - lx, ly, lz, _, _, _ = box - box = jnp.eye(3)*jnp.array([lx, ly, lz]) - - mScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - pScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - dScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - - rc = 4 # in Angstrom - ethresh = 1e-4 - - n_atoms = len(serials) - - # compute intra - #E1 = onebodyenergy(n_atoms, positions) - #print(E1) - - atomTemplate, residueTemplate = read_xml(xml) - atomDicts, residueDicts = init_residues(serials, names, resNames, resSeqs, positions, charges, atomTemplate, residueTemplate) - - Q = np.vstack( - [(atom.c0, atom.dX*10, atom.dY*10, atom.dZ*10, atom.qXX*300, atom.qYY*300, atom.qZZ*300, atom.qXY*300, atom.qXZ*300, atom.qYZ*300) for atom in atomDicts.values()] - ) - - c0 = [] - c6_list = [] - #compute geometry-dependent terms - b=[np.arange(n_atoms)[i:i+3] for i in range(0,len(np.arange(n_atoms)),3)] - for i in b: - O = positions[i][0] - H1 = positions[i][1] - H2 = positions[i][2] - bond1_len = (np.linalg.norm(H1-O)) - bond2_len = (np.linalg.norm(H2-O)) - bond1 = H1-O - bond2 = H2-O - cos_angle = np.dot(bond1,bond2)/(bond1_len * bond2_len) - angle = np.arccos(cos_angle)*180/np.pi - dipole = -0.016858755+0.002287251*angle + 0.239667591*bond1_len + (-0.070483437)*bond2_len - charge_H = dipole/bond1_len - charge_O=charge_H*(-2) - C6_H = (-2.36066199 + (-0.007049238)*angle + 1.949429648*bond1_len + 2.097120784*bond2_len) * 0.529**6 * 2625.5 - C6_O = (-8.641301261 + 0.093247893*angle + 11.90395358*(bond1_len+bond2_len)) * 0.529**6 * 2625.5 - c0.append(charge_O) - c0.append(charge_H) - c0.append(charge_H) - c6_list.append(np.sqrt(C6_O)) - c6_list.append(np.sqrt(C6_H)) - c6_list.append(np.sqrt(C6_H)) - - - # change leading term - #Q[:,0]=c0 - - Q = jnp.array(Q) - - Q_local = convert_cart2harm(Q, 2) - axis_type = np.array( - [atom.axisType for atom in atomDicts.values()] - ) - axis_indices = np.vstack( - [atom.axis_indices for atom in atomDicts.values()] - ) - covalent_map = assemble_covalent(residueDicts, n_atoms) - - ## ind paras - pol = np.vstack( - [(atom.polarizabilityXX, atom.polarizabilityYY, atom.polarizabilityZZ) for atom in atomDicts.values()] - ) - pol = jnp.array(pol.astype(np.float32)) - pol = 1000*jnp.mean(pol,axis=1) - - tholes = np.vstack( - [atom.thole for atom in atomDicts.values()] - ) - tholes = jnp.array(tholes.astype(np.float32)) - tholes = jnp.mean(tholes,axis=1) - defaultTholeWidth=8 - - - - - lmax = 2 - pmax = 10 - - # construct the C list - c_list = np.zeros((3, n_atoms)) - a_list = np.zeros(n_atoms) - b_list = np.zeros(n_atoms) - nmol=int(n_atoms/3) - for i in range(nmol): - a = i*3 - b = i*3+1 - c = i*3+2 - # dispersion coeff - c_list[0][a]=37.19677405 - c_list[0][b]=7.6111103 - c_list[0][c]=7.6111103 - c_list[1][a]=85.26810658 - c_list[1][b]=11.90220148 - c_list[1][c]=11.90220148 - c_list[2][a]=134.44874488 - c_list[2][b]=15.05074749 - c_list[2][c]=15.05074749 - # b, Bohr^-1 - b_list[a] = 2.00095977 - b_list[b] = 1.999519942 - b_list[c] = 1.999519942 - # a, Hartree - a_list[a] = 0 - a_list[b] = 0 - a_list[c] = 0 - - # change the leading term - c_list[0]=c6_list - c_list = jnp.array(c_list.T) - q_list = c0 - # Finish data preparation - # ------------------------------------------------------------------------------------- - # parameters should be ready: - # geometric variables: positions, box - # atomic parameters: Q_local, c_list - # topological parameters: covalent_map, mScales, pScales, dScales - # general force field setting parameters: rc, ethresh, lmax, pmax - - - # get neighbor list using jax_md - displacement_fn, shift_fn = space.periodic_general(box, fractional_coordinates=False) - neighbor_list_fn = partition.neighbor_list(displacement_fn, box, rc, 0, format=partition.OrderedSparse) - nbr = neighbor_list_fn.allocate(positions) - pairs = nbr.idx.T - - # electrostatic - # pme_force = ADMPPmeForce(box, axis_type, axis_indices, covalent_map, rc, ethresh, lmax, lpol=True) - pme_force = ADMPPmeForce(box, axis_type, axis_indices, covalent_map, rc, ethresh, lmax, lpol=False) - pme_force.update_env('kappa', 0.657065221219616) - E, F = pme_force.get_forces(positions, box, pairs, Q_local, mScales) - print('# Electrostatic Energy (kJ/mol)') - E, F = pme_force.get_forces(positions, box, pairs, Q_local, mScales) - print(E) - # print(U_ind) - - pme_force = ADMPPmeForce(box, axis_type, axis_indices, covalent_map, rc, ethresh, lmax, lpol=True) - pme_force.update_env('kappa', 0.657065221219616) - print(pol) - print(tholes) - import pickle - # with open('amoeba/dip_2.pickle', 'rb') as ifile: - # U_ind = jnp.array(pickle.load(ifile) * 10) - U_ind = None - print(U_ind) - E, F = pme_force.get_forces(positions, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales, U_init=U_ind) - print('# Polarizable Electrostatic Energy (kJ/mol)') - print(E) - print(pme_force.U_ind) - print(pme_force.n_cycle) - print(pme_force.lconverg) - diff --git a/examples/water_fullpol/monopole_nonpol/run.py b/examples/water_fullpol/monopole_nonpol/run.py index 43527a16d..c99ddde86 100755 --- a/examples/water_fullpol/monopole_nonpol/run.py +++ b/examples/water_fullpol/monopole_nonpol/run.py @@ -14,9 +14,9 @@ pdb = app.PDBFile("pair.pdb") rc = 6 # generator stores all force field parameters - pme_generator = H.getGenerators()[0] + params = H.getParameters() - pot_pme = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom)[0] + pot_pme = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom).dmff_potentials['ADMPPmeForce'] # construct inputs positions = jnp.array(pdb.positions._value) * 10 @@ -28,7 +28,7 @@ nbr = neighbor_list_fn.allocate(positions) pairs = nbr.idx.T - E_pme, F_pme = value_and_grad(pot_pme)(positions, box, pairs, pme_generator.params) + E_pme, F_pme = value_and_grad(pot_pme)(positions, box, pairs, params) print('Electrostatic Energy (kJ/mol):') print(E_pme) diff --git a/examples/water_fullpol/monopole_polarizable/run.py b/examples/water_fullpol/monopole_polarizable/run.py index 824d4788d..861857117 100755 --- a/examples/water_fullpol/monopole_polarizable/run.py +++ b/examples/water_fullpol/monopole_polarizable/run.py @@ -14,9 +14,9 @@ pdb = app.PDBFile("waterbox_31ang.pdb") rc = 6 # generator stores all force field parameters - pme_generator = H.getGenerators()[1] + params = H.getParameters() - pot_pme = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom)[1] + pot_pme = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom).dmff_potentials['ADMPPmeForce'] # construct inputs positions = jnp.array(pdb.positions._value) * 10 @@ -28,7 +28,7 @@ nbr = neighbor_list_fn.allocate(positions) pairs = nbr.idx.T - E_pme, F_pme = value_and_grad(pot_pme)(positions, box, pairs, pme_generator.params) + E_pme, F_pme = value_and_grad(pot_pme)(positions, box, pairs, params) print('Electrostatic Energy (kJ/mol):') print(E_pme) diff --git a/examples/water_fullpol/quadrupole_nonpol/run.py b/examples/water_fullpol/quadrupole_nonpol/run.py index 469bd9068..65e767b97 100755 --- a/examples/water_fullpol/quadrupole_nonpol/run.py +++ b/examples/water_fullpol/quadrupole_nonpol/run.py @@ -15,9 +15,11 @@ pdb = app.PDBFile("waterbox_31ang.pdb") rc = 6 # generator stores all force field parameters - disp_generator, pme_generator = H.getGenerators() + params = H.getParameters() - pot_disp, pot_pme = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom) + pots = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom) + pot_disp = pots.dmff_potentials['ADMPDispForce'] + pot_pme = pots.dmff_potentials['ADMPPmeForce'] # construct inputs positions = jnp.array(pdb.positions._value) * 10 @@ -30,8 +32,8 @@ pairs = nbr.idx.T - E_disp, F_disp = value_and_grad(pot_disp)(positions, box, pairs, disp_generator.params) - E_pme, F_pme = value_and_grad(pot_pme)(positions, box, pairs, pme_generator.params) + E_disp, F_disp = value_and_grad(pot_disp)(positions, box, pairs, params) + E_pme, F_pme = value_and_grad(pot_pme)(positions, box, pairs, params) print('# Electrostatic+Polarization Energy:') print('#', E_pme, 'kJ/mol') diff --git a/examples/water_fullpol/quadrupole_nonpol/test.py b/examples/water_fullpol/quadrupole_nonpol/test.py index b00127426..7dbce5ce9 100755 --- a/examples/water_fullpol/quadrupole_nonpol/test.py +++ b/examples/water_fullpol/quadrupole_nonpol/test.py @@ -15,9 +15,11 @@ pdb = app.PDBFile("water_dimer.pdb") rc = 6 # generator stores all force field parameters - disp_generator, pme_generator = H.getGenerators() + params = H.getParameters() - pot_disp, pot_pme = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom) + pots = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom) + pot_disp = pots.dmff_potentials['ADMPDispForce'] + pot_pme = pots.dmff_potentials['ADMPPmeForce'] # construct inputs positions = jnp.array(pdb.positions._value) * 10 @@ -46,6 +48,6 @@ # for x, y in zip(pme_generator.pme_force.U_ind.flatten(), U_ind_mpid.flatten()): # print(y, y, x) - param_grad = grad(pot_pme, argnums=(3))(positions, box, pairs, pme_generator.params) - print(param_grad['pScales']) - print(param_grad['dScales']) + param_grad = grad(pot_pme, argnums=(3))(positions, box, pairs, params) + print(param_grad['ADMPPmeForce']['pScales']) + print(param_grad['ADMPPmeForce']['dScales']) diff --git a/examples/water_fullpol/run.py b/examples/water_fullpol/run.py index 61a2083d9..6ecc7a6a3 100755 --- a/examples/water_fullpol/run.py +++ b/examples/water_fullpol/run.py @@ -17,7 +17,7 @@ # generator stores all force field parameters disp_generator, pme_generator = H.getGenerators() - pot_disp, pot_pme = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, ethresh=5e-4) + pots = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, ethresh=5e-4) # construct inputs positions = jnp.array(pdb.positions._value) * 10 @@ -26,20 +26,23 @@ # neighbor list nbl = nblist.NeighborList(box, rc) nbl.allocate(positions) - pairs = nbl.pairs - - E_disp, F_disp = value_and_grad(pot_disp)(positions, box, pairs, disp_generator.params) - E_pme, F_pme = value_and_grad(pot_pme)(positions, box, pairs, pme_generator.params) + + params = H.getParameters() + + pot_disp = pots.dmff_potentials['ADMPDispForce'] + E_disp, F_disp = value_and_grad(pot_disp)(positions, box, nbl.pairs, params) + pot_pme = pots.dmff_potentials['ADMPPmeForce'] + E_pme, F_pme = value_and_grad(pot_pme)(positions, box, nbl.pairs, params) print('# Electrostatic+Polarization Energy:') print('#', E_pme, 'kJ/mol') print('# Dispersion+Damping Energy:') print('#', E_disp, 'kJ/mol') - sys.exit() + # sys.exit() # compare induced dipole with mpid - with open('mpid_dip.pickle', 'rb') as ifile: - U_ind_mpid = pickle.load(ifile) * 10 + # with open('mpid_dip.pickle', 'rb') as ifile: + # U_ind_mpid = pickle.load(ifile) * 10 - for x, y in zip(pme_generator.pme_force.U_ind.flatten(), U_ind_mpid.flatten()): - print(y, y, x) + # for x, y in zip(pme_generator.pme_force.U_ind.flatten(), U_ind_mpid.flatten()): + # print(y, y, x) diff --git a/examples/water_pol_1024/dipole_1024 b/examples/water_pol_1024/dipole_1024 deleted file mode 100644 index e1de509e9..000000000 --- a/examples/water_pol_1024/dipole_1024 +++ /dev/null @@ -1,3072 +0,0 @@ --9.78037e-05 -0.0102743 -0.00835381 -0 0 0 -0 0 0 -0.0016815 0.00104498 0.00955635 -0 0 0 -0 0 0 -0.0104807 0.0153637 -0.00934142 -0 0 0 -0 0 0 -0.00268184 0.00663563 -0.00085569 -0 0 0 -0 0 0 -0.000439397 0.0120955 -0.00798317 -0 0 0 -0 0 0 -0.00757021 0.00274864 -0.00405105 -0 0 0 -0 0 0 --0.00374424 -0.00805664 0.00310999 -0 0 0 -0 0 0 -0.00300064 0.00103427 -0.00607688 -0 0 0 -0 0 0 --0.00513748 0.00259173 0.0138984 -0 0 0 -0 0 0 -0.00611206 0.00178956 0.00330758 -0 0 0 -0 0 0 -0.00309779 -0.0123237 -0.00151633 -0 0 0 -0 0 0 -0.0112893 -0.000925505 -0.00345641 -0 0 0 -0 0 0 --0.00823225 0.00481008 -0.00517028 -0 0 0 -0 0 0 -0.0105862 -0.0173504 0.00505209 -0 0 0 -0 0 0 -0.00507972 0.00427566 0.00207499 -0 0 0 -0 0 0 --0.0160562 -0.00375995 -0.000162321 -0 0 0 -0 0 0 --0.00232523 0.00223238 -0.00650886 -0 0 0 -0 0 0 -0.00907927 0.00168353 -0.00335751 -0 0 0 -0 0 0 -0.000391106 -0.00560563 0.0039132 -0 0 0 -0 0 0 --0.00129292 -0.0139697 -0.0130065 -0 0 0 -0 0 0 -0.00253837 -0.0116289 -0.00520366 -0 0 0 -0 0 0 --0.00331825 -0.00396823 -0.00218062 -0 0 0 -0 0 0 -0.0009465 -0.00202349 -0.00330577 -0 0 0 -0 0 0 --0.0110558 -0.000308164 -0.00228239 -0 0 0 -0 0 0 -0.0124406 -0.00204707 -0.00693733 -0 0 0 -0 0 0 --0.00173319 -0.00331657 0.00166376 -0 0 0 -0 0 0 --0.00273922 0.00197408 -0.00392151 -0 0 0 -0 0 0 --0.00667702 0.00334124 -0.0126923 -0 0 0 -0 0 0 -0.00498793 0.00726738 0.00236643 -0 0 0 -0 0 0 --0.0100955 -0.0112588 0.0042185 -0 0 0 -0 0 0 -0.0026019 0.000417779 -0.00626278 -0 0 0 -0 0 0 -0.00249888 -0.00228331 0.00721147 -0 0 0 -0 0 0 -0.00445673 0.000574593 -0.00796422 -0 0 0 -0 0 0 --0.000312778 3.41629e-05 0.000317727 -0 0 0 -0 0 0 --0.00392655 0.00947377 -0.0015633 -0 0 0 -0 0 0 --0.00386247 -0.0115072 -0.00401078 -0 0 0 -0 0 0 --0.00888192 0.00884608 -0.000281786 -0 0 0 -0 0 0 -0.00827756 0.00138916 0.000213653 -0 0 0 -0 0 0 --0.00314245 0.00726788 -0.000613722 -0 0 0 -0 0 0 -0.00755656 0.00489949 -0.00309753 -0 0 0 -0 0 0 --0.00633686 0.0115392 0.000473853 -0 0 0 -0 0 0 -0.00195559 0.00604159 -0.00785683 -0 0 0 -0 0 0 -0.00611166 -0.00239653 0.00120471 -0 0 0 -0 0 0 --0.00724835 -0.00466115 -0.00739829 -0 0 0 -0 0 0 -0.00293285 0.000757116 -0.00542986 -0 0 0 -0 0 0 --0.00321717 0.00587291 -0.00449816 -0 0 0 -0 0 0 -0.00852951 -0.0073382 0.000909686 -0 0 0 -0 0 0 -0.00462385 0.00435736 0.00220974 -0 0 0 -0 0 0 --0.000210808 -0.0099051 -0.00681186 -0 0 0 -0 0 0 -0.00519537 0.00774189 0.00934357 -0 0 0 -0 0 0 --0.00791618 -0.00701282 -0.00573458 -0 0 0 -0 0 0 --0.00353672 0.00218662 0.00116191 -0 0 0 -0 0 0 --0.000824194 0.00763499 0.0101212 -0 0 0 -0 0 0 --0.00582191 0.00637928 0.00340626 -0 0 0 -0 0 0 -0.00135849 0.000574534 0.00486814 -0 0 0 -0 0 0 -0.00672225 0.00484596 0.00758249 -0 0 0 -0 0 0 -0.000442829 0.00999001 -0.00079784 -0 0 0 -0 0 0 --0.00374611 -0.0162288 0.0117805 -0 0 0 -0 0 0 --0.00257662 0.00363066 -0.00124877 -0 0 0 -0 0 0 --0.000491337 -0.00467918 0.0066654 -0 0 0 -0 0 0 --0.00798403 0.00187673 -0.000592901 -0 0 0 -0 0 0 -0.000873825 -0.00367945 -0.00136084 -0 0 0 -0 0 0 --0.0124228 -0.00596143 -0.0102283 -0 0 0 -0 0 0 --0.000180247 0.000531004 -0.00128713 -0 0 0 -0 0 0 --0.00415982 -0.0141561 0.00939265 -0 0 0 -0 0 0 --0.0100344 0.0038062 0.00366314 -0 0 0 -0 0 0 -0.00392728 -0.00100683 0.00206949 -0 0 0 -0 0 0 -0.0115188 0.00717167 -0.00074889 -0 0 0 -0 0 0 -0.00628949 0.00640248 0.000293654 -0 0 0 -0 0 0 --0.00909805 -0.000491437 0.00161602 -0 0 0 -0 0 0 --0.00177572 0.00675042 0.00826887 -0 0 0 -0 0 0 --0.00197614 0.0110562 -0.00612657 -0 0 0 -0 0 0 -0.00971752 -0.00739067 0.00357604 -0 0 0 -0 0 0 -0.000195267 -0.00786269 0.00607746 -0 0 0 -0 0 0 --0.0103708 0.00245087 -0.00041738 -0 0 0 -0 0 0 -0.00256772 0.00215356 -0.000762005 -0 0 0 -0 0 0 -0.00379047 -0.000474574 -0.00298218 -0 0 0 -0 0 0 --0.000165421 -0.00055532 0.0148757 -0 0 0 -0 0 0 -0.0111802 0.0136549 -0.0320468 -0 0 0 -0 0 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-0.00456348 -0 0 0 -0 0 0 -0.00114646 -0.00586984 -0.00397302 -0 0 0 -0 0 0 --0.00250203 -0.0131919 -0.00736948 -0 0 0 -0 0 0 --0.0110194 0.00211562 0.00727081 -0 0 0 -0 0 0 -0.00369183 0.00723357 -0.0017431 -0 0 0 -0 0 0 -0.000749892 0.0050456 0.00258543 -0 0 0 -0 0 0 --0.0112303 0.00520155 0.00358491 -0 0 0 -0 0 0 -0.00349427 0.00795006 -0.00104609 -0 0 0 -0 0 0 --0.00359159 -0.000510004 -0.00498805 -0 0 0 -0 0 0 -0.00578254 -0.00257889 -0.014409 -0 0 0 -0 0 0 --0.00148936 -0.0171766 0.00489431 -0 0 0 -0 0 0 -0.0019544 -0.00401692 0.00123856 -0 0 0 -0 0 0 --0.00792634 0.00296971 0.00345211 -0 0 0 -0 0 0 --0.00900034 0.00162356 -0.00402187 -0 0 0 -0 0 0 --0.00700408 0.00223818 0.000530966 -0 0 0 -0 0 0 -0.00751505 0.000119458 -0.00816129 -0 0 0 -0 0 0 --0.0095314 -0.00361229 0.00538326 -0 0 0 -0 0 0 -0.00527518 -0.00670344 0.0123899 -0 0 0 -0 0 0 --0.00414731 0.00463389 0.00481318 -0 0 0 -0 0 0 -0.00472485 -0.00412876 0.00242349 -0 0 0 -0 0 0 -0.00296657 -0.00213154 0.00303298 -0 0 0 -0 0 0 -0.00570969 -0.00609129 0.00413249 -0 0 0 -0 0 0 -0.00554785 -0.013248 0.00513741 -0 0 0 -0 0 0 --0.00488045 0.0166785 0.0029506 -0 0 0 -0 0 0 -0.00596813 -0.00338202 -0.00889505 -0 0 0 -0 0 0 --0.00881893 0.0234853 -0.00535284 -0 0 0 -0 0 0 -0.0024038 0.00235989 -0.00685012 -0 0 0 -0 0 0 --0.00727718 0.00232433 -2.60207e-06 -0 0 0 -0 0 0 -0.0084121 -0.00505206 0.0114788 -0 0 0 -0 0 0 --0.00408904 0.00101735 0.0021195 -0 0 0 -0 0 0 --0.00492968 -0.00517093 -0.0034694 -0 0 0 -0 0 0 -0.00301953 -0.00856948 -0.0132677 -0 0 0 -0 0 0 --0.00860963 -0.00217475 0.00292601 -0 0 0 -0 0 0 -0.0118756 -0.00375922 0.005592 -0 0 0 -0 0 0 -0.00793046 -0.00574258 -0.00316797 -0 0 0 -0 0 0 --0.0123175 -0.0049586 0.00328871 -0 0 0 -0 0 0 -0.00589391 -0.00322245 -0.00328059 -0 0 0 -0 0 0 -0.00248801 0.0140689 0.00646859 -0 0 0 -0 0 0 -0.00244885 0.00148219 0.00724338 -0 0 0 -0 0 0 --0.00644078 0.0069158 -0.00199153 -0 0 0 -0 0 0 --0.00398382 -0.00100592 -0.0019101 -0 0 0 -0 0 0 --0.000372825 0.00539226 -0.0030465 -0 0 0 -0 0 0 --0.00615474 0.00218696 -0.00520429 -0 0 0 -0 0 0 --0.00496496 0.00461637 0.00695779 -0 0 0 -0 0 0 --0.00446577 0.00867272 0.00969173 -0 0 0 -0 0 0 -0.0031874 0.00615275 0.000261091 -0 0 0 -0 0 0 --0.0124846 0.00719755 0.00172262 -0 0 0 -0 0 0 -0.00257773 0.00186176 0.010667 -0 0 0 -0 0 0 -0.00358038 -0.00473701 -0.00720138 -0 0 0 -0 0 0 --0.0149694 -0.00185727 -0.00021333 -0 0 0 -0 0 0 -0.0116844 -0.00221036 -0.0105606 -0 0 0 -0 0 0 --0.00495932 -0.00154283 0.00216972 -0 0 0 -0 0 0 --0.0023859 0.00727233 0.000235702 -0 0 0 -0 0 0 --0.00249437 -0.00441815 -0.00785604 -0 0 0 -0 0 0 --0.00214143 0.00261316 0.005559 -0 0 0 -0 0 0 --0.00894323 0.000187232 -0.00144013 -0 0 0 -0 0 0 -0.00220571 0.00042063 0.00377518 -0 0 0 -0 0 0 -0.000226757 -0.00167648 0.002453 -0 0 0 -0 0 0 -0.00376075 0.00355444 -0.00431163 -0 0 0 -0 0 0 --0.000292835 -0.00119434 -0.00421732 -0 0 0 -0 0 0 -0.00607477 0.00739131 0.00211148 -0 0 0 -0 0 0 --0.00285813 -0.00306359 0.00456848 -0 0 0 -0 0 0 -0.00457272 -0.00281938 0.00479818 -0 0 0 -0 0 0 -0.00525762 -0.00558723 -0.000263422 -0 0 0 -0 0 0 -0.00389116 -0.00061085 -0.00276716 -0 0 0 -0 0 0 --0.000212171 0.00988596 0.0175778 -0 0 0 -0 0 0 --0.00442928 0.00553819 0.00148617 -0 0 0 -0 0 0 --0.000714365 0.00504897 0.00576845 -0 0 0 -0 0 0 --6.04871e-05 -0.00401287 -0.00390048 -0 0 0 -0 0 0 --0.000119989 -0.00251285 -0.00211363 -0 0 0 -0 0 0 -0.00391689 -0.00839261 0.00620425 -0 0 0 -0 0 0 -0.00326177 -0.00306444 -0.00790892 -0 0 0 -0 0 0 --0.0107716 0.00878749 0.012136 -0 0 0 -0 0 0 --0.000174977 0.00726454 -0.00845691 -0 0 0 -0 0 0 -0.0116929 -0.00381197 -0.00468123 -0 0 0 -0 0 0 -0.00240735 -0.0022603 0.00534874 -0 0 0 -0 0 0 --0.00828426 0.0003366 0.000778236 -0 0 0 -0 0 0 --0.00643031 0.00514468 0.00716998 -0 0 0 -0 0 0 --0.00257209 0.00243096 -0.00225184 -0 0 0 -0 0 0 -0.0031409 0.00401869 -0.01195 -0 0 0 -0 0 0 -0.00165168 -0.00240414 -0.00373725 -0 0 0 -0 0 0 --0.00407697 0.00332421 -0.000754158 -0 0 0 -0 0 0 -0.00199188 0.00663597 0.00688589 -0 0 0 -0 0 0 -0.00133673 0.00971044 0.0102803 -0 0 0 -0 0 0 -0.000938547 0.0160236 -0.00305169 -0 0 0 -0 0 0 -0.00747672 -0.0137858 -0.0151276 -0 0 0 -0 0 0 -0.00633957 -0.00224037 0.00392073 -0 0 0 -0 0 0 -0.00309508 0.00174343 -0.00101037 -0 0 0 -0 0 0 -0.00264439 -0.00576956 -0.00187585 -0 0 0 -0 0 0 -0.000205381 -0.00875209 -0.00415406 -0 0 0 -0 0 0 --0.00277195 -0.00183453 -0.00107621 -0 0 0 -0 0 0 --0.00120731 -0.00337214 0.0065902 -0 0 0 -0 0 0 --0.0060859 0.0042336 0.0139527 -0 0 0 -0 0 0 --0.00509155 0.00983039 0.00234542 -0 0 0 -0 0 0 --0.00737223 0.00103777 -0.00631613 -0 0 0 -0 0 0 --0.00367747 -0.00449546 0.00223596 -0 0 0 -0 0 0 --0.00701202 0.0065699 0.00406277 -0 0 0 -0 0 0 -7.08958e-05 0.00213618 0.00202368 -0 0 0 -0 0 0 -0.00605811 -0.00302957 -0.00282395 -0 0 0 -0 0 0 -0.000540788 0.00650348 0.00448111 -0 0 0 -0 0 0 -0.00838991 0.00442437 -0.00348422 -0 0 0 -0 0 0 -0.000188726 0.00879206 0.00882294 -0 0 0 -0 0 0 -0.00152177 0.00773133 0.00158863 -0 0 0 -0 0 0 -0.0109321 0.000773107 0.00115965 -0 0 0 -0 0 0 -0.00170535 -0.00666294 -0.000112783 -0 0 0 -0 0 0 --0.000355585 0.00518209 0.00322796 -0 0 0 -0 0 0 --0.00471169 -0.0013209 0.00756496 -0 0 0 -0 0 0 --0.00276636 -0.0086318 -0.00649012 -0 0 0 -0 0 0 --0.00540162 0.0025303 -0.00997197 -0 0 0 -0 0 0 -0.00455967 0.000484408 -0.0125834 -0 0 0 -0 0 0 -0.00393133 -0.00620661 -0.00901512 -0 0 0 -0 0 0 -0.00485128 -0.00020091 -0.00435046 -0 0 0 -0 0 0 -0.0013977 -0.00814448 -0.00348025 -0 0 0 -0 0 0 --0.00160682 -0.00519595 0.00168266 -0 0 0 -0 0 0 -0.000349327 -0.00199939 0.00643739 -0 0 0 -0 0 0 --0.000660999 -0.00343742 0.00659076 -0 0 0 -0 0 0 --0.00754331 0.0143451 -0.0101802 -0 0 0 -0 0 0 diff --git a/examples/water_pol_1024/dipole_2 b/examples/water_pol_1024/dipole_2 deleted file mode 100644 index 42502a4ad..000000000 --- a/examples/water_pol_1024/dipole_2 +++ /dev/null @@ -1,6 +0,0 @@ -2.01895e-05 6.37427e-06 3.93395e-06 -0 0 0 -0 0 0 -4.695950802904462e-06 5.065391118436792e-06 4.843786768364899e-05 -0 0 0 -0 0 0 diff --git a/examples/water_pol_1024/forcefield.xml b/examples/water_pol_1024/forcefield.xml deleted file mode 100644 index 0dc44c980..000000000 --- a/examples/water_pol_1024/forcefield.xml +++ /dev/null @@ -1,44 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/examples/water_pol_1024/mpidwater.xml b/examples/water_pol_1024/mpidwater.xml deleted file mode 100644 index a5a77c819..000000000 --- a/examples/water_pol_1024/mpidwater.xml +++ /dev/null @@ -1,46 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/examples/water_pol_1024/ref_out b/examples/water_pol_1024/ref_out deleted file mode 100644 index 91dc38b55..000000000 --- a/examples/water_pol_1024/ref_out +++ /dev/null @@ -1,3073 +0,0 @@ -# Electrostatic Energy (kJ/mol) --0.000978037 -0.000978037 -0.0009246344 --0.102743 -0.102743 -0.10276242 --0.0835381 -0.0835381 -0.083497904 -0.016815 0.016815 0.016769728 -0.0104498 0.0104498 0.010405844 -0.0955635 0.0955635 0.09559388 -0.104807 0.104807 0.10483148 -0.153637 0.153637 0.15365247 --0.0934142 -0.0934142 -0.09342755 -0.0268184 0.0268184 0.026805144 -0.0663563 0.0663563 0.06643988 --0.0085569 -0.0085569 -0.008542149 -0.00439397 0.00439397 0.0043884227 -0.120955 0.120955 0.120904334 --0.0798317 -0.0798317 -0.07980968 -0.0757021 0.0757021 0.07567475 -0.0274864 0.0274864 0.027549084 --0.0405105 -0.0405105 -0.040603403 --0.0374424 -0.0374424 -0.03742649 --0.0805664 -0.0805664 -0.08054199 -0.0310999 0.0310999 0.031121153 -0.0300064 0.0300064 0.030048737 -0.0103427 0.0103427 0.010275945 --0.0607688 -0.0607688 -0.06081114 --0.0513748 -0.0513748 -0.051406108 -0.0259173 0.0259173 0.025934193 -0.138984 0.138984 0.13898748 -0.0611206 0.0611206 0.06107753 -0.0178956 0.0178956 0.017873581 -0.0330758 0.0330758 0.03311796 -0.0309779 0.0309779 0.030901458 --0.123237 -0.123237 -0.123242036 --0.0151633 -0.0151633 -0.015105004 -0.112893 0.112893 0.112837195 --0.00925505 -0.00925505 -0.009250057 --0.0345641 -0.0345641 -0.034557477 --0.0823225 -0.0823225 -0.082265384 -0.0481008 0.0481008 0.048090007 --0.0517028 -0.0517028 -0.051708378 -0.105862 0.105862 0.105848126 --0.173504 -0.173504 -0.17351273 -0.0505209 0.0505209 0.050505754 -0.0507972 0.0507972 0.050819334 -0.0427566 0.0427566 0.042736936 -0.0207499 0.0207499 0.020860381 --0.160562 -0.160562 -0.160556 --0.0375995 -0.0375995 -0.037627235 --0.00162321 -0.00162321 -0.0016356776 --0.0232523 -0.0232523 -0.0232629 -0.0223238 0.0223238 0.022284439 --0.0650886 -0.0650886 -0.0650988 -0.0907927 0.0907927 0.09082768 -0.0168353 0.0168353 0.016714016 --0.0335751 -0.0335751 -0.033563048 -0.00391106 0.00391106 0.0038506608 --0.0560563 -0.0560563 -0.056059826 -0.039132 0.039132 0.03908429 --0.0129292 -0.0129292 -0.01287703 --0.139697 -0.139697 -0.13972948 --0.130065 -0.130065 -0.13009194 -0.0253837 0.0253837 0.025352951 --0.116289 -0.116289 -0.116327606 --0.0520366 -0.0520366 -0.052090168 --0.0331825 -0.0331825 -0.033208787 --0.0396823 -0.0396823 -0.039764084 --0.0218062 -0.0218062 -0.021800652 -0.009465 0.009465 0.00946171 --0.0202349 -0.0202349 -0.02020945 --0.0330577 -0.0330577 -0.033009358 --0.110558 -0.110558 -0.110641055 --0.00308164 -0.00308164 -0.0032061008 --0.0228239 -0.0228239 -0.022786988 -0.124406 0.124406 0.1244152 --0.0204707 -0.0204707 -0.020548275 --0.0693733 -0.0693733 -0.06936826 --0.0173319 -0.0173319 -0.017314244 --0.0331657 -0.0331657 -0.033111963 -0.0166376 0.0166376 0.016573595 --0.0273922 -0.0273922 -0.027289782 -0.0197408 0.0197408 0.01972867 --0.0392151 -0.0392151 -0.039176192 --0.0667702 -0.0667702 -0.06685412 -0.0334124 0.0334124 0.033450983 --0.126923 -0.126923 -0.12693891 -0.0498793 0.0498793 0.049883366 -0.0726738 0.0726738 0.07270083 -0.0236643 0.0236643 0.02365815 --0.100955 -0.100955 -0.10097964 --0.112588 -0.112588 -0.11249905 -0.042185 0.042185 0.04217768 -0.026019 0.026019 0.026027782 -0.00417779 0.00417779 0.0040939604 --0.0626278 -0.0626278 -0.06261677 -0.0249888 0.0249888 0.024839833 --0.0228331 -0.0228331 -0.02278179 -0.0721147 0.0721147 0.07204127 -0.0445673 0.0445673 0.044642683 -0.00574593 0.00574593 0.0056889006 --0.0796422 -0.0796422 -0.07966513 --0.00312778 -0.00312778 -0.00310903 -0.000341629 0.000341629 0.00032416594 -0.00317727 0.00317727 0.0032193258 --0.0392655 -0.0392655 -0.039211046 -0.0947377 0.0947377 0.094688065 --0.015633 -0.015633 -0.015599208 --0.0386247 -0.0386247 -0.038676944 --0.115072 -0.115072 -0.11509355 --0.0401078 -0.0401078 -0.040103845 --0.0888192 -0.0888192 -0.08882104 -0.0884608 0.0884608 0.088482276 --0.00281786 -0.00281786 -0.0027755555 -0.0827756 0.0827756 0.082758315 -0.0138916 0.0138916 0.013870654 -0.00213653 0.00213653 0.0021471833 --0.0314245 -0.0314245 -0.031465173 -0.0726788 0.0726788 0.072577395 --0.00613722 -0.00613722 -0.0061118966 -0.0755656 0.0755656 0.075477205 -0.0489949 0.0489949 0.048945636 --0.0309753 -0.0309753 -0.030980904 --0.0633686 -0.0633686 -0.063331515 -0.115392 0.115392 0.11540095 -0.00473853 0.00473853 0.004746145 -0.0195559 0.0195559 0.0195736 -0.0604159 0.0604159 0.060439475 --0.0785683 -0.0785683 -0.078627884 -0.0611166 0.0611166 0.061059937 --0.0239653 -0.0239653 -0.023952626 -0.0120471 0.0120471 0.011997648 --0.0724835 -0.0724835 -0.072497904 --0.0466115 -0.0466115 -0.04660019 --0.0739829 -0.0739829 -0.074007384 -0.0293285 0.0293285 0.02935563 -0.00757116 0.00757116 0.007629278 --0.0542986 -0.0542986 -0.054337583 --0.0321717 -0.0321717 -0.03217816 -0.0587291 0.0587291 0.058676615 --0.0449816 -0.0449816 -0.045017943 -0.0852951 0.0852951 0.08532782 --0.073382 -0.073382 -0.07333848 -0.00909686 0.00909686 0.009140668 -0.0462385 0.0462385 0.046188693 -0.0435736 0.0435736 0.043652207 -0.0220974 0.0220974 0.022020265 --0.00210808 -0.00210808 -0.002062888 --0.099051 -0.099051 -0.099001996 --0.0681186 -0.0681186 -0.06808492 -0.0519537 0.0519537 0.051970724 -0.0774189 0.0774189 0.07739804 -0.0934357 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0.021112287 --0.0285813 -0.0285813 -0.028608978 --0.0306359 -0.0306359 -0.030586356 -0.0456848 0.0456848 0.04571463 -0.0457272 0.0457272 0.045704674 --0.0281938 -0.0281938 -0.02824827 -0.0479818 0.0479818 0.04796238 -0.0525762 0.0525762 0.05255879 --0.0558723 -0.0558723 -0.055851463 --0.00263422 -0.00263422 -0.0026420366 -0.0389116 0.0389116 0.03896648 --0.0061085 -0.0061085 -0.006091655 --0.0276716 -0.0276716 -0.027686967 --0.00212171 -0.00212171 -0.0020859574 -0.0988596 0.0988596 0.098780885 -0.175778 0.175778 0.17580117 --0.0442928 -0.0442928 -0.04426858 -0.0553819 0.0553819 0.055373974 -0.0148617 0.0148617 0.014862953 --0.00714365 -0.00714365 -0.0071105515 -0.0504897 0.0504897 0.050451484 -0.0576845 0.0576845 0.05770395 --0.000604871 -0.000604871 -0.00061396376 --0.0401287 -0.0401287 -0.04008099 --0.0390048 -0.0390048 -0.03899735 --0.00119989 -0.00119989 -0.0012120683 --0.0251285 -0.0251285 -0.025094792 --0.0211363 -0.0211363 -0.021150805 -0.0391689 0.0391689 0.03921568 --0.0839261 -0.0839261 -0.08379716 -0.0620425 0.0620425 0.06198009 -0.0326177 0.0326177 0.032555133 --0.0306444 -0.0306444 -0.030611413 --0.0790892 -0.0790892 -0.079093225 --0.107716 -0.107716 -0.10779965 -0.0878749 0.0878749 0.08788612 -0.12136 0.12136 0.12138388 --0.00174977 -0.00174977 -0.0018372085 -0.0726454 0.0726454 0.07259194 --0.0845691 -0.0845691 -0.08455591 -0.116929 0.116929 0.11696619 --0.0381197 -0.0381197 -0.038145397 --0.0468123 -0.0468123 -0.046744402 -0.0240735 0.0240735 0.024024125 --0.022603 -0.022603 -0.02252546 -0.0534874 0.0534874 0.053432614 --0.0828426 -0.0828426 -0.08284001 -0.003366 0.003366 0.003406904 -0.00778236 0.00778236 0.007851078 --0.0643031 -0.0643031 -0.064303875 -0.0514468 0.0514468 0.05138501 -0.0716998 0.0716998 0.07166252 --0.0257209 -0.0257209 -0.025774486 -0.0243096 0.0243096 0.024378609 --0.0225184 -0.0225184 -0.022525603 -0.031409 0.031409 0.03141225 -0.0401869 0.0401869 0.04018131 --0.1195 -0.1195 -0.11951884 -0.0165168 0.0165168 0.016554426 --0.0240414 -0.0240414 -0.023956466 --0.0373725 -0.0373725 -0.037395336 --0.0407697 -0.0407697 -0.040819615 -0.0332421 0.0332421 0.033291906 --0.00754158 -0.00754158 -0.0075704255 -0.0199188 0.0199188 0.01999654 -0.0663597 0.0663597 0.06632339 -0.0688589 0.0688589 0.06884411 -0.0133673 0.0133673 0.013387215 -0.0971044 0.0971044 0.097119115 -0.102803 0.102803 0.102777764 -0.00938547 0.00938547 0.009364086 -0.160236 0.160236 0.16025816 --0.0305169 -0.0305169 -0.03054933 -0.0747672 0.0747672 0.074723616 --0.137858 -0.137858 -0.13776623 --0.151276 -0.151276 -0.15133135 -0.0633957 0.0633957 0.06333039 --0.0224037 -0.0224037 -0.022501182 -0.0392073 0.0392073 0.039172962 -0.0309508 0.0309508 0.030915659 -0.0174343 0.0174343 0.017357783 --0.0101037 -0.0101037 -0.010083081 -0.0264439 0.0264439 0.026457759 --0.0576956 -0.0576956 -0.05771321 --0.0187585 -0.0187585 -0.018766977 -0.00205381 0.00205381 0.0021756454 --0.0875209 -0.0875209 -0.08755011 --0.0415406 -0.0415406 -0.041581176 --0.0277195 -0.0277195 -0.027704056 --0.0183453 -0.0183453 -0.018364776 --0.0107621 -0.0107621 -0.010832958 --0.0120731 -0.0120731 -0.012079538 --0.0337214 -0.0337214 -0.03375252 -0.065902 0.065902 0.06590601 --0.060859 -0.060859 -0.06077236 -0.042336 0.042336 0.042232875 -0.139527 0.139527 0.13954715 --0.0509155 -0.0509155 -0.05094152 -0.0983039 0.0983039 0.09832716 -0.0234542 0.0234542 0.02343624 --0.0737223 -0.0737223 -0.07372452 -0.0103777 0.0103777 0.010351855 --0.0631613 -0.0631613 -0.063185535 --0.0367747 -0.0367747 -0.036795113 --0.0449546 -0.0449546 -0.045001723 -0.0223596 0.0223596 0.022341395 --0.0701202 -0.0701202 -0.070166945 -0.065699 0.065699 0.06570724 -0.0406277 0.0406277 0.040615655 -0.000708958 0.000708958 0.0007275257 -0.0213618 0.0213618 0.02131688 -0.0202368 0.0202368 0.02023607 -0.0605811 0.0605811 0.060570043 --0.0302957 -0.0302957 -0.030321699 --0.0282395 -0.0282395 -0.028242948 -0.00540788 0.00540788 0.0053549125 -0.0650348 0.0650348 0.06498315 -0.0448111 0.0448111 0.044774108 -0.0838991 0.0838991 0.083921894 -0.0442437 0.0442437 0.044239137 --0.0348422 -0.0348422 -0.03492027 -0.00188726 0.00188726 0.0019028411 -0.0879206 0.0879206 0.08783293 -0.0882294 0.0882294 0.08825567 -0.0152177 0.0152177 0.015145334 -0.0773133 0.0773133 0.07734549 -0.0158863 0.0158863 0.015845869 -0.109321 0.109321 0.109338135 -0.00773107 0.00773107 0.0077058747 -0.0115965 0.0115965 0.011528763 -0.0170535 0.0170535 0.017016213 --0.0666294 -0.0666294 -0.066641666 --0.00112783 -0.00112783 -0.0011166632 --0.00355585 -0.00355585 -0.0034963605 -0.0518209 0.0518209 0.051885065 -0.0322796 0.0322796 0.032280225 --0.0471169 -0.0471169 -0.04713362 --0.013209 -0.013209 -0.0132643925 -0.0756496 0.0756496 0.0756714 --0.0276636 -0.0276636 -0.027677482 --0.086318 -0.086318 -0.08638061 --0.0649012 -0.0649012 -0.064899705 --0.0540162 -0.0540162 -0.054084264 -0.025303 0.025303 0.025289338 --0.0997197 -0.0997197 -0.09969645 -0.0455967 0.0455967 0.045643996 -0.00484408 0.00484408 0.004908245 --0.125834 -0.125834 -0.12582307 -0.0393133 0.0393133 0.039301254 --0.0620661 -0.0620661 -0.062025998 --0.0901512 -0.0901512 -0.09004348 -0.0485128 0.0485128 0.048540827 --0.0020091 -0.0020091 -0.001980303 --0.0435046 -0.0435046 -0.04353811 -0.013977 0.013977 0.013941965 --0.0814448 -0.0814448 -0.08144607 --0.0348025 -0.0348025 -0.034851782 --0.0160682 -0.0160682 -0.0160532 --0.0519595 -0.0519595 -0.05191193 -0.0168266 0.0168266 0.016854612 -0.00349327 0.00349327 0.0034794677 --0.0199939 -0.0199939 -0.020003606 -0.0643739 0.0643739 0.06437569 --0.00660999 -0.00660999 -0.006582463 --0.0343742 -0.0343742 -0.034369513 -0.0659076 0.0659076 0.06590523 --0.0754331 -0.0754331 -0.07535247 -0.143451 0.143451 0.14341389 --0.101802 -0.101802 -0.10180697 diff --git a/examples/water_pol_1024/run.py b/examples/water_pol_1024/run.py deleted file mode 100755 index 42614c286..000000000 --- a/examples/water_pol_1024/run.py +++ /dev/null @@ -1,154 +0,0 @@ -#!/usr/bin/env python -import sys -from pathlib import Path -admp_path = Path(__file__).parent.parent.parent -sys.path.append(str(admp_path)) -import numpy as np -import jax.numpy as jnp -from jax_md import partition, space -from dmff.admp.multipole import convert_cart2harm -from dmff.admp.pme import ADMPPmeForce -from dmff.admp.parser import * -from jax import grad - - -import linecache -def get_line_context(file_path, line_number): - return linecache.getline(file_path,line_number).strip() - -# below is the validation code -if __name__ == '__main__': - pdb = str('waterbox_31ang.pdb') - xml = str('mpidwater.xml') - ref_dip = str('dipole_1024') - pdbinfo = read_pdb(pdb) - serials = pdbinfo['serials'] - names = pdbinfo['names'] - resNames = pdbinfo['resNames'] - resSeqs = pdbinfo['resSeqs'] - positions = pdbinfo['positions'] - box = pdbinfo['box'] # a, b, c, α, β, γ - charges = pdbinfo['charges'] - positions = jnp.asarray(positions) - lx, ly, lz, _, _, _ = box - box = jnp.eye(3)*jnp.array([lx, ly, lz]) - - mScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - pScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - dScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - - rc = 4 # in Angstrom - ethresh = 1e-4 - - n_atoms = len(serials) - - atomTemplate, residueTemplate = read_xml(xml) - atomDicts, residueDicts = init_residues(serials, names, resNames, resSeqs, positions, charges, atomTemplate, residueTemplate) - - Q = np.vstack( - [(atom.c0, atom.dX*10, atom.dY*10, atom.dZ*10, atom.qXX*300, atom.qYY*300, atom.qZZ*300, atom.qXY*300, atom.qXZ*300, atom.qYZ*300) for atom in atomDicts.values()] - ) - Q = jnp.array(Q) - Q_local = convert_cart2harm(Q, 2) - axis_type = np.array( - [atom.axisType for atom in atomDicts.values()] - ) - axis_indices = np.vstack( - [atom.axis_indices for atom in atomDicts.values()] - ) - covalent_map = assemble_covalent(residueDicts, n_atoms) - - ## ind paras - pol = np.vstack( - [(atom.polarizabilityXX, atom.polarizabilityYY, atom.polarizabilityZZ) for atom in atomDicts.values()] - ) - pol = jnp.array(pol.astype(np.float32)) - pol = 1000*jnp.mean(pol,axis=1) - - tholes = np.vstack( - [atom.thole for atom in atomDicts.values()] - ) - tholes = jnp.array(tholes.astype(np.float32)) - tholes = jnp.mean(tholes,axis=1) - defaultTholeWidth=8 - - Uind_global = jnp.zeros([n_atoms,3]) - for i in range(n_atoms): - a = get_line_context(ref_dip,i+1) - b = a.split() - t = np.array([10*float(b[0]),10*float(b[1]),10*float(b[2])]) - Uind_global = Uind_global.at[i].set(t) - - - - lmax = 2 - pmax = 10 - - # construct the C list - c_list = np.zeros((3, n_atoms)) - a_list = np.zeros(n_atoms) - q_list = np.zeros(n_atoms) - b_list = np.zeros(n_atoms) - nmol=int(n_atoms/3) - for i in range(nmol): - a = i*3 - b = i*3+1 - c = i*3+2 - # dispersion coeff - c_list[0][a]=37.19677405 - c_list[0][b]=7.6111103 - c_list[0][c]=7.6111103 - c_list[1][a]=85.26810658 - c_list[1][b]=11.90220148 - c_list[1][c]=11.90220148 - c_list[2][a]=134.44874488 - c_list[2][b]=15.05074749 - c_list[2][c]=15.05074749 - # q - q_list[a] = -0.741706 - q_list[b] = 0.370853 - q_list[c] = 0.370853 - # b, Bohr^-1 - b_list[a] = 2.00095977 - b_list[b] = 1.999519942 - b_list[c] = 1.999519942 - # a, Hartree - a_list[a] = 458.3777 - a_list[b] = 0.0317 - a_list[c] = 0.0317 - - # Finish data preparation - # ------------------------------------------------------------------------------------- - # parameters should be ready: - # geometric variables: positions, box - # atomic parameters: Q_local, c_list - # topological parameters: covalent_map, mScales, pScales, dScales - # general force field setting parameters: rc, ethresh, lmax, pmax - - - # get neighbor list using jax_md - displacement_fn, shift_fn = space.periodic_general(box, fractional_coordinates=False) - neighbor_list_fn = partition.neighbor_list(displacement_fn, box, rc, 0, format=partition.OrderedSparse) - nbr = neighbor_list_fn.allocate(positions) - pairs = nbr.idx.T - - # electrostatic - pme_force = ADMPPmeForce(box, axis_type, axis_indices, covalent_map, rc, ethresh, lmax, lpol=True) - pme_force.update_env('kappa', 0.657065221219616) - pot_pme = pme_force.get_energy - jnp.save('mScales', mScales) - jnp.save('Q_local', Q_local) - jnp.save('pol', pol) - jnp.save('tholes', tholes) - jnp.save('pScales', pScales) - jnp.save('dScales', dScales) - jnp.save('U_ind', pme_force.U_ind) - # E, F = pme_force.get_forces(positions, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales) - # print('# Electrostatic Energy (kJ/mol)') - # E = pme_force.get_energy(positions, box, pairs, Q_local, mScales, pScales, dScales) - E = pot_pme(positions, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales, U_init=pme_force.U_ind) - grad_params = grad(pot_pme, argnums=(3,4,5,6,7,8,9))(positions, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales, pme_force.U_ind) - print(E) - U_ind = pme_force.U_ind - # compare U_ind with reference - diff --git a/examples/water_pol_1024/water1024.pdb b/examples/water_pol_1024/water1024.pdb deleted file mode 100644 index 61123b49d..000000000 --- a/examples/water_pol_1024/water1024.pdb +++ /dev/null @@ -1,3075 +0,0 @@ -REMARK testcase for ADMP forcefield -CRYST1 50.000 50.000 50.000 90.00 90.00 90.00 P 1 1 -HETATM 1 O HOH A 1 6.151 10.912 26.734 1.00 0.00 O -HETATM 2 H1 HOH A 1 5.478 11.372 26.233 1.00 0.00 H -HETATM 3 H2 HOH A 1 6.773 11.592 26.985 1.00 0.00 H -HETATM 4 O HOH A 2 12.550 2.171 44.888 1.00 0.00 O -HETATM 5 H1 HOH A 2 13.046 2.984 44.792 1.00 0.00 H -HETATM 6 H2 HOH A 2 12.159 2.229 45.758 1.00 0.00 H -HETATM 7 O HOH A 3 46.148 27.324 43.627 1.00 0.00 O -HETATM 8 H1 HOH A 3 46.403 28.072 44.167 1.00 0.00 H -HETATM 9 H2 HOH A 3 45.334 27.011 44.017 1.00 0.00 H -HETATM 10 O HOH A 4 40.594 22.790 34.698 1.00 0.00 O -HETATM 11 H1 HOH A 4 40.164 21.938 34.615 1.00 0.00 H -HETATM 12 H2 HOH A 4 39.930 23.359 35.082 1.00 0.00 H -HETATM 13 O HOH A 5 33.118 26.837 14.565 1.00 0.00 O -HETATM 14 H1 HOH A 5 33.572 26.369 15.267 1.00 0.00 H -HETATM 15 H2 HOH A 5 32.245 26.450 14.543 1.00 0.00 H -HETATM 16 O HOH A 6 40.034 31.573 47.251 1.00 0.00 O -HETATM 17 H1 HOH A 6 39.640 32.286 47.755 1.00 0.00 H -HETATM 18 H2 HOH A 6 39.677 31.674 46.371 1.00 0.00 H -HETATM 19 O HOH A 7 49.815 10.339 6.098 1.00 0.00 O -HETATM 20 H1 HOH A 7 49.912 11.183 6.540 1.00 0.00 H -HETATM 21 H2 HOH A 7 49.116 9.895 6.574 1.00 0.00 H -HETATM 22 O HOH A 8 10.855 9.466 36.213 1.00 0.00 O -HETATM 23 H1 HOH A 8 11.018 9.388 35.273 1.00 0.00 H -HETATM 24 H2 HOH A 8 9.916 9.319 36.308 1.00 0.00 H -HETATM 25 O HOH A 9 21.272 43.663 40.433 1.00 0.00 O -HETATM 26 H1 HOH A 9 21.139 43.690 41.380 1.00 0.00 H -HETATM 27 H2 HOH A 9 21.984 43.038 40.307 1.00 0.00 H -HETATM 28 O HOH A 10 35.753 44.780 38.645 1.00 0.00 O -HETATM 29 H1 HOH A 10 36.224 45.549 38.967 1.00 0.00 H -HETATM 30 H2 HOH A 10 34.836 45.047 38.630 1.00 0.00 H -HETATM 31 O HOH A 11 29.889 39.528 9.239 1.00 0.00 O -HETATM 32 H1 HOH A 11 29.181 39.592 8.598 1.00 0.00 H -HETATM 33 H2 HOH A 11 30.536 40.168 8.948 1.00 0.00 H -HETATM 34 O HOH A 12 21.616 29.638 45.881 1.00 0.00 O -HETATM 35 H1 HOH A 12 21.943 29.335 46.728 1.00 0.00 H -HETATM 36 H2 HOH A 12 20.739 29.971 46.065 1.00 0.00 H -HETATM 37 O HOH A 13 0.005 29.640 36.910 1.00 0.00 O -HETATM 38 H1 HOH A 13 0.000 30.328 37.575 1.00 0.00 H -HETATM 39 H2 HOH A 13 0.692 29.899 36.299 1.00 0.00 H -HETATM 40 O HOH A 14 2.764 43.853 42.732 1.00 0.00 O -HETATM 41 H1 HOH A 14 2.189 43.883 41.966 1.00 0.00 H -HETATM 42 H2 HOH A 14 2.986 44.766 42.902 1.00 0.00 H -HETATM 43 O HOH A 15 10.324 5.385 39.574 1.00 0.00 O -HETATM 44 H1 HOH A 15 9.508 5.129 40.005 1.00 0.00 H -HETATM 45 H2 HOH A 15 10.924 5.582 40.291 1.00 0.00 H -HETATM 46 O HOH A 16 16.091 35.659 5.421 1.00 0.00 O -HETATM 47 H1 HOH A 16 16.481 36.317 5.998 1.00 0.00 H -HETATM 48 H2 HOH A 16 15.967 36.111 4.588 1.00 0.00 H -HETATM 49 O HOH A 17 9.401 4.374 18.073 1.00 0.00 O -HETATM 50 H1 HOH A 17 8.784 3.933 17.489 1.00 0.00 H -HETATM 51 H2 HOH A 17 8.897 5.084 18.466 1.00 0.00 H -HETATM 52 O HOH A 18 20.255 44.908 19.573 1.00 0.00 O -HETATM 53 H1 HOH A 18 19.313 44.823 19.424 1.00 0.00 H -HETATM 54 H2 HOH A 18 20.537 44.034 19.838 1.00 0.00 H -HETATM 55 O HOH A 19 23.927 22.842 11.483 1.00 0.00 O -HETATM 56 H1 HOH A 19 23.610 23.507 12.095 1.00 0.00 H -HETATM 57 H2 HOH A 19 23.607 22.015 11.837 1.00 0.00 H -HETATM 58 O HOH A 20 43.629 25.630 31.651 1.00 0.00 O -HETATM 59 H1 HOH A 20 42.714 25.635 31.933 1.00 0.00 H -HETATM 60 H2 HOH A 20 44.088 26.146 32.311 1.00 0.00 H -HETATM 61 O HOH A 21 26.278 18.996 46.617 1.00 0.00 O -HETATM 62 H1 HOH A 21 25.644 19.703 46.737 1.00 0.00 H -HETATM 63 H2 HOH A 21 26.687 18.890 47.474 1.00 0.00 H -HETATM 64 O HOH A 22 43.578 0.881 26.370 1.00 0.00 O -HETATM 65 H1 HOH A 22 44.087 0.335 25.770 1.00 0.00 H -HETATM 66 H2 HOH A 22 42.697 0.890 26.001 1.00 0.00 H -HETATM 67 O HOH A 23 11.967 11.477 29.754 1.00 0.00 O -HETATM 68 H1 HOH A 23 11.838 12.395 29.516 1.00 0.00 H -HETATM 69 H2 HOH A 23 12.899 11.407 29.951 1.00 0.00 H -HETATM 70 O HOH A 24 0.851 35.755 36.667 1.00 0.00 O -HETATM 71 H1 HOH A 24 0.615 36.504 37.215 1.00 0.00 H -HETATM 72 H2 HOH A 24 1.803 35.794 36.602 1.00 0.00 H -HETATM 73 O HOH A 25 11.692 27.787 30.997 1.00 0.00 O -HETATM 74 H1 HOH A 25 11.485 28.635 30.604 1.00 0.00 H -HETATM 75 H2 HOH A 25 12.632 27.682 30.863 1.00 0.00 H -HETATM 76 O HOH A 26 8.295 17.260 23.637 1.00 0.00 O -HETATM 77 H1 HOH A 26 8.099 18.090 23.202 1.00 0.00 H -HETATM 78 H2 HOH A 26 7.453 16.958 23.972 1.00 0.00 H -HETATM 79 O HOH A 27 33.921 30.567 29.637 1.00 0.00 O -HETATM 80 H1 HOH A 27 33.946 31.514 29.496 1.00 0.00 H -HETATM 81 H2 HOH A 27 34.212 30.449 30.539 1.00 0.00 H -HETATM 82 O HOH A 28 41.329 36.813 18.771 1.00 0.00 O -HETATM 83 H1 HOH A 28 40.808 37.425 19.292 1.00 0.00 H -HETATM 84 H2 HOH A 28 42.076 37.328 18.471 1.00 0.00 H -HETATM 85 O HOH A 29 25.788 31.230 47.843 1.00 0.00 O -HETATM 86 H1 HOH A 29 26.400 30.669 48.319 1.00 0.00 H -HETATM 87 H2 HOH A 29 25.489 31.866 48.491 1.00 0.00 H -HETATM 88 O HOH A 30 26.887 29.994 38.981 1.00 0.00 O -HETATM 89 H1 HOH A 30 26.729 30.693 38.347 1.00 0.00 H -HETATM 90 H2 HOH A 30 26.048 29.872 39.422 1.00 0.00 H -HETATM 91 O HOH A 31 7.358 25.186 43.231 1.00 0.00 O -HETATM 92 H1 HOH A 31 7.137 26.106 43.372 1.00 0.00 H -HETATM 93 H2 HOH A 31 7.753 25.163 42.361 1.00 0.00 H -HETATM 94 O HOH A 32 48.233 28.815 26.308 1.00 0.00 O -HETATM 95 H1 HOH A 32 48.423 28.316 25.514 1.00 0.00 H -HETATM 96 H2 HOH A 32 48.407 28.206 27.023 1.00 0.00 H -HETATM 97 O HOH A 33 25.978 36.217 33.090 1.00 0.00 O -HETATM 98 H1 HOH A 33 26.211 35.656 32.351 1.00 0.00 H -HETATM 99 H2 HOH A 33 25.729 37.049 32.692 1.00 0.00 H -HETATM 100 O HOH A 34 1.073 18.333 3.389 1.00 0.00 O -HETATM 101 H1 HOH A 34 0.154 18.074 3.325 1.00 0.00 H -HETATM 102 H2 HOH A 34 1.387 18.335 2.487 1.00 0.00 H -HETATM 103 O HOH A 35 7.602 35.488 9.012 1.00 0.00 O -HETATM 104 H1 HOH A 35 7.851 34.610 8.722 1.00 0.00 H -HETATM 105 H2 HOH A 35 8.397 35.848 9.402 1.00 0.00 H -HETATM 106 O HOH A 36 31.687 29.537 12.400 1.00 0.00 O -HETATM 107 H1 HOH A 36 31.758 28.881 11.706 1.00 0.00 H -HETATM 108 H2 HOH A 36 31.082 30.190 12.054 1.00 0.00 H -HETATM 109 O HOH A 37 14.022 21.951 29.138 1.00 0.00 O -HETATM 110 H1 HOH A 37 13.922 21.147 29.648 1.00 0.00 H -HETATM 111 H2 HOH A 37 14.825 22.349 29.468 1.00 0.00 H -HETATM 112 O HOH A 38 35.815 5.649 30.538 1.00 0.00 O -HETATM 113 H1 HOH A 38 36.250 6.023 29.772 1.00 0.00 H -HETATM 114 H2 HOH A 38 34.919 5.976 30.490 1.00 0.00 H -HETATM 115 O HOH A 39 44.368 44.723 32.156 1.00 0.00 O -HETATM 116 H1 HOH A 39 43.554 44.530 32.622 1.00 0.00 H -HETATM 117 H2 HOH A 39 45.050 44.300 32.676 1.00 0.00 H -HETATM 118 O HOH A 40 43.418 43.692 25.308 1.00 0.00 O -HETATM 119 H1 HOH A 40 44.162 43.092 25.246 1.00 0.00 H -HETATM 120 H2 HOH A 40 43.389 44.129 24.458 1.00 0.00 H -HETATM 121 O HOH A 41 28.443 14.096 33.492 1.00 0.00 O -HETATM 122 H1 HOH A 41 28.129 13.598 32.737 1.00 0.00 H -HETATM 123 H2 HOH A 41 27.660 14.266 34.012 1.00 0.00 H -HETATM 124 O HOH A 42 15.934 39.259 20.862 1.00 0.00 O -HETATM 125 H1 HOH A 42 15.922 39.625 19.978 1.00 0.00 H -HETATM 126 H2 HOH A 42 16.146 38.336 20.738 1.00 0.00 H -HETATM 127 O HOH A 43 42.310 26.848 34.686 1.00 0.00 O -HETATM 128 H1 HOH A 43 42.731 26.283 34.037 1.00 0.00 H -HETATM 129 H2 HOH A 43 41.395 26.885 34.416 1.00 0.00 H -HETATM 130 O HOH A 44 33.903 16.522 25.778 1.00 0.00 O -HETATM 131 H1 HOH A 44 33.166 15.932 25.622 1.00 0.00 H -HETATM 132 H2 HOH A 44 34.062 16.466 26.718 1.00 0.00 H -HETATM 133 O HOH A 45 39.033 46.458 47.207 1.00 0.00 O -HETATM 134 H1 HOH A 45 39.439 46.519 48.072 1.00 0.00 H -HETATM 135 H2 HOH A 45 38.569 45.623 47.217 1.00 0.00 H -HETATM 136 O HOH A 46 23.853 44.157 14.062 1.00 0.00 O -HETATM 137 H1 HOH A 46 24.799 44.213 14.202 1.00 0.00 H -HETATM 138 H2 HOH A 46 23.519 45.013 14.324 1.00 0.00 H -HETATM 139 O HOH A 47 46.585 4.433 35.865 1.00 0.00 O -HETATM 140 H1 HOH A 47 46.425 4.030 36.719 1.00 0.00 H -HETATM 141 H2 HOH A 47 47.334 5.009 36.007 1.00 0.00 H -HETATM 142 O HOH A 48 45.664 30.713 43.434 1.00 0.00 O -HETATM 143 H1 HOH A 48 44.799 30.998 43.141 1.00 0.00 H -HETATM 144 H2 HOH A 48 45.716 30.996 44.346 1.00 0.00 H -HETATM 145 O HOH A 49 34.836 5.637 38.867 1.00 0.00 O -HETATM 146 H1 HOH A 49 34.438 4.914 39.352 1.00 0.00 H -HETATM 147 H2 HOH A 49 35.669 5.794 39.308 1.00 0.00 H -HETATM 148 O HOH A 50 49.255 19.337 7.792 1.00 0.00 O -HETATM 149 H1 HOH A 50 49.979 18.747 7.581 1.00 0.00 H -HETATM 150 H2 HOH A 50 49.112 19.839 6.992 1.00 0.00 H -HETATM 151 O HOH A 51 30.520 22.550 17.927 1.00 0.00 O -HETATM 152 H1 HOH A 51 30.968 22.070 18.624 1.00 0.00 H -HETATM 153 H2 HOH A 51 30.412 23.434 18.273 1.00 0.00 H -HETATM 154 O HOH A 52 16.816 13.004 12.328 1.00 0.00 O -HETATM 155 H1 HOH A 52 17.246 13.854 12.419 1.00 0.00 H -HETATM 156 H2 HOH A 52 17.508 12.414 12.035 1.00 0.00 H -HETATM 157 O HOH A 53 42.152 33.922 16.020 1.00 0.00 O -HETATM 158 H1 HOH A 53 42.914 34.320 15.599 1.00 0.00 H -HETATM 159 H2 HOH A 53 41.516 34.632 16.089 1.00 0.00 H -HETATM 160 O HOH A 54 34.962 1.054 39.704 1.00 0.00 O -HETATM 161 H1 HOH A 54 34.870 0.411 40.407 1.00 0.00 H -HETATM 162 H2 HOH A 54 34.728 1.888 40.107 1.00 0.00 H -HETATM 163 O HOH A 55 4.852 39.350 42.155 1.00 0.00 O -HETATM 164 H1 HOH A 55 5.462 39.987 42.528 1.00 0.00 H -HETATM 165 H2 HOH A 55 4.131 39.311 42.780 1.00 0.00 H -HETATM 166 O HOH A 56 35.052 8.586 38.954 1.00 0.00 O -HETATM 167 H1 HOH A 56 34.984 8.724 38.009 1.00 0.00 H -HETATM 168 H2 HOH A 56 34.941 9.455 39.334 1.00 0.00 H -HETATM 169 O HOH A 57 23.302 13.812 8.923 1.00 0.00 O -HETATM 170 H1 HOH A 57 23.496 13.120 9.556 1.00 0.00 H -HETATM 171 H2 HOH A 57 23.795 14.569 9.234 1.00 0.00 H -HETATM 172 O HOH A 58 48.045 47.881 33.392 1.00 0.00 O -HETATM 173 H1 HOH A 58 48.827 47.469 33.024 1.00 0.00 H -HETATM 174 H2 HOH A 58 47.318 47.503 32.900 1.00 0.00 H -HETATM 175 O HOH A 59 47.963 47.365 38.718 1.00 0.00 O -HETATM 176 H1 HOH A 59 47.969 48.195 38.241 1.00 0.00 H -HETATM 177 H2 HOH A 59 47.689 46.717 38.072 1.00 0.00 H -HETATM 178 O HOH A 60 46.169 21.437 10.235 1.00 0.00 O -HETATM 179 H1 HOH A 60 46.467 21.817 9.409 1.00 0.00 H -HETATM 180 H2 HOH A 60 45.348 20.998 10.018 1.00 0.00 H -HETATM 181 O HOH A 61 27.218 32.487 26.197 1.00 0.00 O -HETATM 182 H1 HOH A 61 26.479 32.932 26.612 1.00 0.00 H -HETATM 183 H2 HOH A 61 27.982 32.772 26.694 1.00 0.00 H -HETATM 184 O HOH A 62 43.817 36.399 16.494 1.00 0.00 O -HETATM 185 H1 HOH A 62 43.957 35.778 17.209 1.00 0.00 H -HETATM 186 H2 HOH A 62 44.666 36.819 16.369 1.00 0.00 H -HETATM 187 O HOH A 63 10.054 12.231 43.611 1.00 0.00 O -HETATM 188 H1 HOH A 63 10.384 12.877 44.236 1.00 0.00 H -HETATM 189 H2 HOH A 63 9.198 11.978 43.953 1.00 0.00 H -HETATM 190 O HOH A 64 9.767 39.986 9.024 1.00 0.00 O -HETATM 191 H1 HOH A 64 9.274 40.803 9.103 1.00 0.00 H -HETATM 192 H2 HOH A 64 10.675 40.235 9.188 1.00 0.00 H -HETATM 193 O HOH A 65 27.980 33.009 22.732 1.00 0.00 O -HETATM 194 H1 HOH A 65 27.293 33.033 22.066 1.00 0.00 H -HETATM 195 H2 HOH A 65 28.552 33.743 22.516 1.00 0.00 H -HETATM 196 O HOH A 66 0.006 35.929 39.629 1.00 0.00 O -HETATM 197 H1 HOH A 66 0.274 36.792 39.946 1.00 0.00 H -HETATM 198 H2 HOH A 66 0.198 35.336 40.353 1.00 0.00 H -HETATM 199 O HOH A 67 43.754 5.879 33.391 1.00 0.00 O -HETATM 200 H1 HOH A 67 43.383 5.141 33.875 1.00 0.00 H -HETATM 201 H2 HOH A 67 43.226 6.631 33.654 1.00 0.00 H -HETATM 202 O HOH A 68 16.153 5.452 7.416 1.00 0.00 O -HETATM 203 H1 HOH A 68 15.998 5.819 8.287 1.00 0.00 H -HETATM 204 H2 HOH A 68 16.201 4.508 7.557 1.00 0.00 H -HETATM 205 O HOH A 69 6.157 37.365 7.820 1.00 0.00 O -HETATM 206 H1 HOH A 69 5.738 36.539 7.575 1.00 0.00 H -HETATM 207 H2 HOH A 69 6.201 37.864 7.006 1.00 0.00 H -HETATM 208 O HOH A 70 38.820 21.685 4.868 1.00 0.00 O -HETATM 209 H1 HOH A 70 39.706 21.536 4.536 1.00 0.00 H -HETATM 210 H2 HOH A 70 38.906 22.430 5.460 1.00 0.00 H -HETATM 211 O HOH A 71 39.752 4.314 34.768 1.00 0.00 O -HETATM 212 H1 HOH A 71 40.004 4.985 34.134 1.00 0.00 H -HETATM 213 H2 HOH A 71 40.069 3.495 34.393 1.00 0.00 H -HETATM 214 O HOH A 72 30.828 4.957 13.676 1.00 0.00 O -HETATM 215 H1 HOH A 72 30.521 4.100 13.973 1.00 0.00 H -HETATM 216 H2 HOH A 72 30.570 5.560 14.370 1.00 0.00 H -HETATM 217 O HOH A 73 11.951 36.221 14.674 1.00 0.00 O -HETATM 218 H1 HOH A 73 12.442 36.365 13.864 1.00 0.00 H -HETATM 219 H2 HOH A 73 12.520 35.666 15.204 1.00 0.00 H -HETATM 220 O HOH A 74 17.071 15.826 34.735 1.00 0.00 O -HETATM 221 H1 HOH A 74 17.590 15.040 34.906 1.00 0.00 H -HETATM 222 H2 HOH A 74 16.670 16.039 35.576 1.00 0.00 H -HETATM 223 O HOH A 75 4.308 9.229 33.467 1.00 0.00 O -HETATM 224 H1 HOH A 75 4.260 8.729 34.282 1.00 0.00 H -HETATM 225 H2 HOH A 75 5.209 9.546 33.431 1.00 0.00 H -HETATM 226 O HOH A 76 1.199 8.357 46.881 1.00 0.00 O -HETATM 227 H1 HOH A 76 1.402 8.042 47.762 1.00 0.00 H -HETATM 228 H2 HOH A 76 0.250 8.279 46.809 1.00 0.00 H -HETATM 229 O HOH A 77 17.732 48.670 27.048 1.00 0.00 O -HETATM 230 H1 HOH A 77 17.835 47.719 27.007 1.00 0.00 H -HETATM 231 H2 HOH A 77 17.883 48.968 26.153 1.00 0.00 H -HETATM 232 O HOH A 78 29.805 38.190 27.814 1.00 0.00 O -HETATM 233 H1 HOH A 78 28.966 38.650 27.818 1.00 0.00 H -HETATM 234 H2 HOH A 78 30.421 38.808 28.204 1.00 0.00 H -HETATM 235 O HOH A 79 21.317 23.625 29.134 1.00 0.00 O -HETATM 236 H1 HOH A 79 20.712 23.764 28.405 1.00 0.00 H -HETATM 237 H2 HOH A 79 20.924 24.093 29.867 1.00 0.00 H -HETATM 238 O HOH A 80 42.732 7.143 49.361 1.00 0.00 O -HETATM 239 H1 HOH A 80 42.541 7.515 48.500 1.00 0.00 H -HETATM 240 H2 HOH A 80 42.628 7.873 49.968 1.00 0.00 H -HETATM 241 O HOH A 81 16.255 5.466 38.637 1.00 0.00 O -HETATM 242 H1 HOH A 81 15.533 4.970 39.024 1.00 0.00 H -HETATM 243 H2 HOH A 81 16.744 4.824 38.127 1.00 0.00 H -HETATM 244 O HOH A 82 28.221 24.013 19.080 1.00 0.00 O -HETATM 245 H1 HOH A 82 27.291 24.099 18.870 1.00 0.00 H -HETATM 246 H2 HOH A 82 28.617 24.821 18.759 1.00 0.00 H -HETATM 247 O HOH A 83 9.793 26.257 39.436 1.00 0.00 O -HETATM 248 H1 HOH A 83 9.011 26.319 39.984 1.00 0.00 H -HETATM 249 H2 HOH A 83 9.850 27.106 39.001 1.00 0.00 H -HETATM 250 O HOH A 84 39.514 8.011 42.206 1.00 0.00 O -HETATM 251 H1 HOH A 84 40.130 8.591 42.655 1.00 0.00 H -HETATM 252 H2 HOH A 84 39.971 7.175 42.145 1.00 0.00 H -HETATM 253 O HOH A 85 17.844 2.939 46.079 1.00 0.00 O -HETATM 254 H1 HOH A 85 17.782 2.522 46.939 1.00 0.00 H -HETATM 255 H2 HOH A 85 17.727 2.225 45.455 1.00 0.00 H -HETATM 256 O HOH A 86 48.868 44.392 42.012 1.00 0.00 O -HETATM 257 H1 HOH A 86 48.161 44.921 42.382 1.00 0.00 H -HETATM 258 H2 HOH A 86 48.464 43.922 41.285 1.00 0.00 H -HETATM 259 O HOH A 87 29.407 25.249 43.329 1.00 0.00 O -HETATM 260 H1 HOH A 87 29.004 24.976 42.504 1.00 0.00 H -HETATM 261 H2 HOH A 87 29.695 24.435 43.738 1.00 0.00 H -HETATM 262 O HOH A 88 11.728 38.155 2.936 1.00 0.00 O -HETATM 263 H1 HOH A 88 11.152 38.841 2.599 1.00 0.00 H -HETATM 264 H2 HOH A 88 11.829 37.545 2.207 1.00 0.00 H -HETATM 265 O HOH A 89 42.251 38.405 24.935 1.00 0.00 O -HETATM 266 H1 HOH A 89 43.208 38.419 24.973 1.00 0.00 H -HETATM 267 H2 HOH A 89 41.971 38.828 25.744 1.00 0.00 H -HETATM 268 O HOH A 90 21.103 25.734 44.801 1.00 0.00 O -HETATM 269 H1 HOH A 90 21.103 25.320 43.938 1.00 0.00 H -HETATM 270 H2 HOH A 90 22.026 25.882 44.999 1.00 0.00 H -HETATM 271 O HOH A 91 0.427 32.871 38.868 1.00 0.00 O -HETATM 272 H1 HOH A 91 0.998 33.597 38.616 1.00 0.00 H -HETATM 273 H2 HOH A 91 0.003 32.604 38.054 1.00 0.00 H -HETATM 274 O HOH A 92 49.217 30.965 18.351 1.00 0.00 O -HETATM 275 H1 HOH A 92 49.378 30.404 17.592 1.00 0.00 H -HETATM 276 H2 HOH A 92 48.768 31.730 17.994 1.00 0.00 H -HETATM 277 O HOH A 93 25.706 7.944 23.915 1.00 0.00 O -HETATM 278 H1 HOH A 93 26.560 7.688 24.263 1.00 0.00 H -HETATM 279 H2 HOH A 93 25.078 7.409 24.397 1.00 0.00 H -HETATM 280 O HOH A 94 1.609 42.292 37.577 1.00 0.00 O -HETATM 281 H1 HOH A 94 1.026 41.831 38.181 1.00 0.00 H -HETATM 282 H2 HOH A 94 2.485 42.149 37.931 1.00 0.00 H -HETATM 283 O HOH A 95 20.995 43.565 32.784 1.00 0.00 O -HETATM 284 H1 HOH A 95 20.286 43.882 33.344 1.00 0.00 H -HETATM 285 H2 HOH A 95 21.431 42.892 33.304 1.00 0.00 H -HETATM 286 O HOH A 96 31.514 3.565 5.591 1.00 0.00 O -HETATM 287 H1 HOH A 96 31.494 4.522 5.578 1.00 0.00 H -HETATM 288 H2 HOH A 96 30.612 3.307 5.770 1.00 0.00 H -HETATM 289 O HOH A 97 38.892 31.994 3.332 1.00 0.00 O -HETATM 290 H1 HOH A 97 38.892 32.717 2.705 1.00 0.00 H -HETATM 291 H2 HOH A 97 39.718 31.540 3.178 1.00 0.00 H -HETATM 292 O HOH A 98 30.446 33.862 11.753 1.00 0.00 O -HETATM 293 H1 HOH A 98 31.336 34.106 11.499 1.00 0.00 H -HETATM 294 H2 HOH A 98 30.510 33.648 12.682 1.00 0.00 H -HETATM 295 O HOH A 99 20.091 47.050 42.681 1.00 0.00 O -HETATM 296 H1 HOH A 99 19.353 47.461 42.231 1.00 0.00 H -HETATM 297 H2 HOH A 99 20.324 46.305 42.130 1.00 0.00 H -HETATM 298 O HOH A 100 14.273 31.618 29.238 1.00 0.00 O -HETATM 299 H1 HOH A 100 14.599 30.727 29.116 1.00 0.00 H -HETATM 300 H2 HOH A 100 14.952 32.057 29.747 1.00 0.00 H -HETATM 301 O HOH A 101 38.422 40.348 29.570 1.00 0.00 O -HETATM 302 H1 HOH A 101 39.052 39.635 29.458 1.00 0.00 H -HETATM 303 H2 HOH A 101 38.951 41.143 29.548 1.00 0.00 H -HETATM 304 O HOH A 102 7.507 47.780 9.342 1.00 0.00 O -HETATM 305 H1 HOH A 102 7.159 48.577 8.942 1.00 0.00 H -HETATM 306 H2 HOH A 102 7.977 47.340 8.636 1.00 0.00 H -HETATM 307 O HOH A 103 16.880 25.590 41.072 1.00 0.00 O -HETATM 308 H1 HOH A 103 17.419 25.940 40.362 1.00 0.00 H -HETATM 309 H2 HOH A 103 16.080 25.293 40.644 1.00 0.00 H -HETATM 310 O HOH A 104 27.531 1.908 35.206 1.00 0.00 O -HETATM 311 H1 HOH A 104 28.133 2.044 35.938 1.00 0.00 H -HETATM 312 H2 HOH A 104 26.698 2.265 35.509 1.00 0.00 H -HETATM 313 O HOH A 105 18.598 9.178 45.643 1.00 0.00 O -HETATM 314 H1 HOH A 105 18.553 8.792 46.518 1.00 0.00 H -HETATM 315 H2 HOH A 105 19.004 10.033 45.776 1.00 0.00 H -HETATM 316 O HOH A 106 35.802 8.011 11.689 1.00 0.00 O -HETATM 317 H1 HOH A 106 36.071 8.630 12.368 1.00 0.00 H -HETATM 318 H2 HOH A 106 36.581 7.892 11.148 1.00 0.00 H -HETATM 319 O HOH A 107 5.967 41.290 20.414 1.00 0.00 O -HETATM 320 H1 HOH A 107 5.324 40.621 20.181 1.00 0.00 H -HETATM 321 H2 HOH A 107 5.910 41.935 19.712 1.00 0.00 H -HETATM 322 O HOH A 108 7.595 18.776 47.511 1.00 0.00 O -HETATM 323 H1 HOH A 108 7.337 19.119 48.367 1.00 0.00 H -HETATM 324 H2 HOH A 108 8.057 17.963 47.706 1.00 0.00 H -HETATM 325 O HOH A 109 27.414 33.262 9.719 1.00 0.00 O -HETATM 326 H1 HOH A 109 26.718 33.338 10.373 1.00 0.00 H -HETATM 327 H2 HOH A 109 27.732 32.366 9.808 1.00 0.00 H -HETATM 328 O HOH A 110 14.293 34.508 44.917 1.00 0.00 O -HETATM 329 H1 HOH A 110 13.783 33.838 44.461 1.00 0.00 H -HETATM 330 H2 HOH A 110 15.090 34.059 45.193 1.00 0.00 H -HETATM 331 O HOH A 111 4.375 30.138 15.856 1.00 0.00 O -HETATM 332 H1 HOH A 111 4.898 30.914 16.059 1.00 0.00 H -HETATM 333 H2 HOH A 111 4.968 29.567 15.372 1.00 0.00 H -HETATM 334 O HOH A 112 44.428 30.610 4.467 1.00 0.00 O -HETATM 335 H1 HOH A 112 44.480 30.632 3.511 1.00 0.00 H -HETATM 336 H2 HOH A 112 45.289 30.900 4.763 1.00 0.00 H -HETATM 337 O HOH A 113 46.672 22.349 36.545 1.00 0.00 O -HETATM 338 H1 HOH A 113 46.225 23.169 36.334 1.00 0.00 H -HETATM 339 H2 HOH A 113 47.272 22.206 35.815 1.00 0.00 H -HETATM 340 O HOH A 114 20.688 38.088 21.293 1.00 0.00 O -HETATM 341 H1 HOH A 114 21.467 37.833 20.799 1.00 0.00 H -HETATM 342 H2 HOH A 114 20.980 38.125 22.202 1.00 0.00 H -HETATM 343 O HOH A 115 14.919 39.637 48.870 1.00 0.00 O -HETATM 344 H1 HOH A 115 14.463 40.350 48.422 1.00 0.00 H -HETATM 345 H2 HOH A 115 15.575 39.338 48.244 1.00 0.00 H -HETATM 346 O HOH A 116 5.498 15.531 41.933 1.00 0.00 O -HETATM 347 H1 HOH A 116 4.944 15.058 42.554 1.00 0.00 H -HETATM 348 H2 HOH A 116 6.381 15.452 42.289 1.00 0.00 H -HETATM 349 O HOH A 117 11.622 13.254 49.280 1.00 0.00 O -HETATM 350 H1 HOH A 117 11.424 12.793 48.465 1.00 0.00 H -HETATM 351 H2 HOH A 117 10.790 13.642 49.546 1.00 0.00 H -HETATM 352 O HOH A 118 31.956 15.269 12.934 1.00 0.00 O -HETATM 353 H1 HOH A 118 32.097 14.348 13.151 1.00 0.00 H -HETATM 354 H2 HOH A 118 32.782 15.698 13.150 1.00 0.00 H -HETATM 355 O HOH A 119 22.286 23.872 39.145 1.00 0.00 O -HETATM 356 H1 HOH A 119 23.042 23.531 39.623 1.00 0.00 H -HETATM 357 H2 HOH A 119 22.522 23.782 38.223 1.00 0.00 H -HETATM 358 O HOH A 120 11.045 43.884 36.405 1.00 0.00 O -HETATM 359 H1 HOH A 120 11.107 43.563 37.305 1.00 0.00 H -HETATM 360 H2 HOH A 120 10.896 43.101 35.879 1.00 0.00 H -HETATM 361 O HOH A 121 22.992 7.941 1.949 1.00 0.00 O -HETATM 362 H1 HOH A 121 22.504 7.247 1.506 1.00 0.00 H -HETATM 363 H2 HOH A 121 22.578 8.751 1.655 1.00 0.00 H -HETATM 364 O HOH A 122 5.889 34.711 37.399 1.00 0.00 O -HETATM 365 H1 HOH A 122 5.072 34.218 37.478 1.00 0.00 H -HETATM 366 H2 HOH A 122 5.884 35.044 36.503 1.00 0.00 H -HETATM 367 O HOH A 123 47.497 36.247 46.703 1.00 0.00 O -HETATM 368 H1 HOH A 123 47.488 36.859 45.966 1.00 0.00 H -HETATM 369 H2 HOH A 123 47.618 35.388 46.302 1.00 0.00 H -HETATM 370 O HOH A 124 40.451 48.946 44.772 1.00 0.00 O -HETATM 371 H1 HOH A 124 41.223 49.293 44.325 1.00 0.00 H -HETATM 372 H2 HOH A 124 39.712 49.247 44.246 1.00 0.00 H -HETATM 373 O HOH A 125 16.433 42.097 39.528 1.00 0.00 O -HETATM 374 H1 HOH A 125 16.730 41.559 38.794 1.00 0.00 H -HETATM 375 H2 HOH A 125 16.062 41.473 40.149 1.00 0.00 H -HETATM 376 O HOH A 126 31.541 38.601 7.207 1.00 0.00 O -HETATM 377 H1 HOH A 126 32.086 38.464 6.431 1.00 0.00 H -HETATM 378 H2 HOH A 126 30.841 37.956 7.128 1.00 0.00 H -HETATM 379 O HOH A 127 0.612 37.295 6.270 1.00 0.00 O -HETATM 380 H1 HOH A 127 0.905 37.597 5.410 1.00 0.00 H -HETATM 381 H2 HOH A 127 0.055 38.000 6.596 1.00 0.00 H -HETATM 382 O HOH A 128 46.443 12.298 5.973 1.00 0.00 O -HETATM 383 H1 HOH A 128 46.958 12.424 6.770 1.00 0.00 H -HETATM 384 H2 HOH A 128 45.535 12.379 6.257 1.00 0.00 H -HETATM 385 O HOH A 129 47.549 23.231 47.613 1.00 0.00 O -HETATM 386 H1 HOH A 129 48.268 22.632 47.412 1.00 0.00 H -HETATM 387 H2 HOH A 129 47.188 23.469 46.760 1.00 0.00 H -HETATM 388 O HOH A 130 38.046 16.133 27.846 1.00 0.00 O -HETATM 389 H1 HOH A 130 38.703 16.784 28.091 1.00 0.00 H -HETATM 390 H2 HOH A 130 37.299 16.319 28.412 1.00 0.00 H -HETATM 391 O HOH A 131 21.243 24.954 15.010 1.00 0.00 O -HETATM 392 H1 HOH A 131 21.504 25.816 14.687 1.00 0.00 H -HETATM 393 H2 HOH A 131 21.727 24.336 14.464 1.00 0.00 H -HETATM 394 O HOH A 132 6.098 0.851 4.968 1.00 0.00 O -HETATM 395 H1 HOH A 132 5.664 0.005 5.081 1.00 0.00 H -HETATM 396 H2 HOH A 132 5.702 1.222 4.181 1.00 0.00 H -HETATM 397 O HOH A 133 35.004 49.306 48.884 1.00 0.00 O -HETATM 398 H1 HOH A 133 35.905 49.042 48.698 1.00 0.00 H -HETATM 399 H2 HOH A 133 34.818 49.995 48.249 1.00 0.00 H -HETATM 400 O HOH A 134 41.038 31.736 7.277 1.00 0.00 O -HETATM 401 H1 HOH A 134 41.633 32.058 7.954 1.00 0.00 H -HETATM 402 H2 HOH A 134 40.168 31.995 7.577 1.00 0.00 H -HETATM 403 O HOH A 135 26.669 36.906 6.867 1.00 0.00 O -HETATM 404 H1 HOH A 135 25.717 36.997 6.829 1.00 0.00 H -HETATM 405 H2 HOH A 135 26.855 36.108 6.376 1.00 0.00 H -HETATM 406 O HOH A 136 21.380 16.109 7.514 1.00 0.00 O -HETATM 407 H1 HOH A 136 22.215 15.786 7.852 1.00 0.00 H -HETATM 408 H2 HOH A 136 21.342 15.789 6.615 1.00 0.00 H -HETATM 409 O HOH A 137 46.839 3.073 42.554 1.00 0.00 O -HETATM 410 H1 HOH A 137 46.920 3.851 43.105 1.00 0.00 H -HETATM 411 H2 HOH A 137 47.730 2.734 42.481 1.00 0.00 H -HETATM 412 O HOH A 138 16.644 32.128 47.096 1.00 0.00 O -HETATM 413 H1 HOH A 138 15.724 32.210 47.349 1.00 0.00 H -HETATM 414 H2 HOH A 138 17.117 32.069 47.924 1.00 0.00 H -HETATM 415 O HOH A 139 16.403 48.566 28.807 1.00 0.00 O -HETATM 416 H1 HOH A 139 16.918 48.625 29.612 1.00 0.00 H -HETATM 417 H2 HOH A 139 16.065 47.672 28.802 1.00 0.00 H -HETATM 418 O HOH A 140 5.299 25.530 19.192 1.00 0.00 O -HETATM 419 H1 HOH A 140 5.558 25.981 19.995 1.00 0.00 H -HETATM 420 H2 HOH A 140 4.484 25.085 19.417 1.00 0.00 H -HETATM 421 O HOH A 141 18.139 29.710 0.636 1.00 0.00 O -HETATM 422 H1 HOH A 141 18.427 30.299 1.333 1.00 0.00 H -HETATM 423 H2 HOH A 141 18.947 29.406 0.227 1.00 0.00 H -HETATM 424 O HOH A 142 48.630 38.232 31.076 1.00 0.00 O -HETATM 425 H1 HOH A 142 47.989 38.511 31.730 1.00 0.00 H -HETATM 426 H2 HOH A 142 48.111 37.810 30.394 1.00 0.00 H -HETATM 427 O HOH A 143 44.693 31.708 7.745 1.00 0.00 O -HETATM 428 H1 HOH A 143 43.961 31.504 7.163 1.00 0.00 H -HETATM 429 H2 HOH A 143 45.003 32.563 7.452 1.00 0.00 H -HETATM 430 O HOH A 144 44.045 8.301 26.038 1.00 0.00 O -HETATM 431 H1 HOH A 144 43.385 8.786 26.534 1.00 0.00 H -HETATM 432 H2 HOH A 144 43.700 8.266 25.147 1.00 0.00 H -HETATM 433 O HOH A 145 2.437 23.621 30.311 1.00 0.00 O -HETATM 434 H1 HOH A 145 2.809 23.674 31.192 1.00 0.00 H -HETATM 435 H2 HOH A 145 3.188 23.470 29.741 1.00 0.00 H -HETATM 436 O HOH A 146 32.696 21.306 12.777 1.00 0.00 O -HETATM 437 H1 HOH A 146 31.747 21.201 12.696 1.00 0.00 H -HETATM 438 H2 HOH A 146 32.835 22.251 12.766 1.00 0.00 H -HETATM 439 O HOH A 147 9.841 15.239 15.184 1.00 0.00 O -HETATM 440 H1 HOH A 147 10.627 15.723 14.930 1.00 0.00 H -HETATM 441 H2 HOH A 147 9.147 15.599 14.635 1.00 0.00 H -HETATM 442 O HOH A 148 38.483 44.372 36.216 1.00 0.00 O -HETATM 443 H1 HOH A 148 38.996 43.818 36.805 1.00 0.00 H -HETATM 444 H2 HOH A 148 38.715 45.265 36.460 1.00 0.00 H -HETATM 445 O HOH A 149 23.546 29.948 49.958 1.00 0.00 O -HETATM 446 H1 HOH A 149 22.849 29.881 49.305 1.00 0.00 H -HETATM 447 H2 HOH A 149 23.997 30.764 49.748 1.00 0.00 H -HETATM 448 O HOH A 150 32.581 40.735 7.418 1.00 0.00 O -HETATM 449 H1 HOH A 150 32.644 40.750 8.373 1.00 0.00 H -HETATM 450 H2 HOH A 150 31.833 41.294 7.216 1.00 0.00 H -HETATM 451 O HOH A 151 11.491 49.695 21.664 1.00 0.00 O -HETATM 452 H1 HOH A 151 11.081 49.877 20.818 1.00 0.00 H -HETATM 453 H2 HOH A 151 10.881 49.108 22.107 1.00 0.00 H -HETATM 454 O HOH A 152 42.077 18.402 9.716 1.00 0.00 O -HETATM 455 H1 HOH A 152 41.765 18.746 8.879 1.00 0.00 H -HETATM 456 H2 HOH A 152 43.003 18.216 9.570 1.00 0.00 H -HETATM 457 O HOH A 153 9.811 32.811 21.913 1.00 0.00 O -HETATM 458 H1 HOH A 153 8.998 32.374 21.661 1.00 0.00 H -HETATM 459 H2 HOH A 153 9.858 33.580 21.347 1.00 0.00 H -HETATM 460 O HOH A 154 31.511 3.291 2.057 1.00 0.00 O -HETATM 461 H1 HOH A 154 32.047 2.498 2.016 1.00 0.00 H -HETATM 462 H2 HOH A 154 32.012 3.945 1.574 1.00 0.00 H -HETATM 463 O HOH A 155 30.609 34.589 32.551 1.00 0.00 O -HETATM 464 H1 HOH A 155 29.844 34.976 32.126 1.00 0.00 H -HETATM 465 H2 HOH A 155 31.355 34.921 32.056 1.00 0.00 H -HETATM 466 O HOH A 156 33.475 41.242 16.494 1.00 0.00 O -HETATM 467 H1 HOH A 156 34.136 40.925 15.879 1.00 0.00 H -HETATM 468 H2 HOH A 156 32.680 41.330 15.972 1.00 0.00 H -HETATM 469 O HOH A 157 37.770 16.970 40.700 1.00 0.00 O -HETATM 470 H1 HOH A 157 38.390 16.990 39.971 1.00 0.00 H -HETATM 471 H2 HOH A 157 38.181 16.406 41.353 1.00 0.00 H -HETATM 472 O HOH A 158 20.332 8.906 24.932 1.00 0.00 O -HETATM 473 H1 HOH A 158 20.661 8.529 24.116 1.00 0.00 H -HETATM 474 H2 HOH A 158 21.026 9.494 25.224 1.00 0.00 H -HETATM 475 O HOH A 159 19.913 40.848 43.124 1.00 0.00 O -HETATM 476 H1 HOH A 159 19.615 39.968 43.358 1.00 0.00 H -HETATM 477 H2 HOH A 159 20.571 40.707 42.445 1.00 0.00 H -HETATM 478 O HOH A 160 34.903 15.713 44.966 1.00 0.00 O -HETATM 479 H1 HOH A 160 35.157 14.856 45.309 1.00 0.00 H -HETATM 480 H2 HOH A 160 35.256 16.339 45.596 1.00 0.00 H -HETATM 481 O HOH A 161 16.756 4.892 32.410 1.00 0.00 O -HETATM 482 H1 HOH A 161 17.588 4.435 32.531 1.00 0.00 H -HETATM 483 H2 HOH A 161 16.267 4.346 31.797 1.00 0.00 H -HETATM 484 O HOH A 162 20.926 29.788 22.021 1.00 0.00 O -HETATM 485 H1 HOH A 162 20.371 29.944 22.785 1.00 0.00 H -HETATM 486 H2 HOH A 162 20.506 29.065 21.560 1.00 0.00 H -HETATM 487 O HOH A 163 46.571 5.620 8.627 1.00 0.00 O -HETATM 488 H1 HOH A 163 45.774 6.150 8.622 1.00 0.00 H -HETATM 489 H2 HOH A 163 46.344 4.838 8.126 1.00 0.00 H -HETATM 490 O HOH A 164 27.339 13.897 10.465 1.00 0.00 O -HETATM 491 H1 HOH A 164 26.823 13.481 9.773 1.00 0.00 H -HETATM 492 H2 HOH A 164 27.585 14.747 10.105 1.00 0.00 H -HETATM 493 O HOH A 165 31.281 11.457 16.843 1.00 0.00 O -HETATM 494 H1 HOH A 165 31.381 12.270 17.339 1.00 0.00 H -HETATM 495 H2 HOH A 165 30.456 11.086 17.152 1.00 0.00 H -HETATM 496 O HOH A 166 11.629 43.905 25.743 1.00 0.00 O -HETATM 497 H1 HOH A 166 11.144 44.318 25.029 1.00 0.00 H -HETATM 498 H2 HOH A 166 12.297 44.544 25.983 1.00 0.00 H -HETATM 499 O HOH A 167 27.593 49.424 46.476 1.00 0.00 O -HETATM 500 H1 HOH A 167 26.866 49.956 46.800 1.00 0.00 H -HETATM 501 H2 HOH A 167 28.221 49.409 47.196 1.00 0.00 H -HETATM 502 O HOH A 168 7.488 38.316 1.522 1.00 0.00 O -HETATM 503 H1 HOH A 168 8.039 37.540 1.632 1.00 0.00 H -HETATM 504 H2 HOH A 168 8.098 39.051 1.544 1.00 0.00 H -HETATM 505 O HOH A 169 27.930 3.077 22.804 1.00 0.00 O -HETATM 506 H1 HOH A 169 26.987 2.957 22.693 1.00 0.00 H -HETATM 507 H2 HOH A 169 28.318 2.674 22.029 1.00 0.00 H -HETATM 508 O HOH A 170 22.588 29.803 25.328 1.00 0.00 O -HETATM 509 H1 HOH A 170 21.955 30.513 25.222 1.00 0.00 H -HETATM 510 H2 HOH A 170 22.778 29.786 26.264 1.00 0.00 H -HETATM 511 O HOH A 171 25.079 2.225 6.224 1.00 0.00 O -HETATM 512 H1 HOH A 171 24.301 2.512 5.746 1.00 0.00 H -HETATM 513 H2 HOH A 171 25.796 2.730 5.844 1.00 0.00 H -HETATM 514 O HOH A 172 43.046 26.916 5.457 1.00 0.00 O -HETATM 515 H1 HOH A 172 43.690 26.899 6.164 1.00 0.00 H -HETATM 516 H2 HOH A 172 42.805 26.001 5.327 1.00 0.00 H -HETATM 517 O HOH A 173 42.017 2.030 33.274 1.00 0.00 O -HETATM 518 H1 HOH A 173 41.953 2.026 32.319 1.00 0.00 H -HETATM 519 H2 HOH A 173 41.156 1.744 33.575 1.00 0.00 H -HETATM 520 O HOH A 174 38.595 41.652 23.812 1.00 0.00 O -HETATM 521 H1 HOH A 174 38.786 40.916 23.230 1.00 0.00 H -HETATM 522 H2 HOH A 174 37.846 42.089 23.411 1.00 0.00 H -HETATM 523 O HOH A 175 16.200 44.305 42.349 1.00 0.00 O -HETATM 524 H1 HOH A 175 15.472 44.103 42.937 1.00 0.00 H -HETATM 525 H2 HOH A 175 15.925 45.096 41.888 1.00 0.00 H -HETATM 526 O HOH A 176 4.993 29.996 4.393 1.00 0.00 O -HETATM 527 H1 HOH A 176 5.739 29.751 4.940 1.00 0.00 H -HETATM 528 H2 HOH A 176 5.380 30.247 3.556 1.00 0.00 H -HETATM 529 O HOH A 177 3.473 49.333 39.885 1.00 0.00 O -HETATM 530 H1 HOH A 177 4.355 49.360 40.256 1.00 0.00 H -HETATM 531 H2 HOH A 177 2.983 49.988 40.379 1.00 0.00 H -HETATM 532 O HOH A 178 14.655 12.992 2.773 1.00 0.00 O -HETATM 533 H1 HOH A 178 15.231 13.741 2.929 1.00 0.00 H -HETATM 534 H2 HOH A 178 13.786 13.299 3.023 1.00 0.00 H -HETATM 535 O HOH A 179 43.176 23.824 5.206 1.00 0.00 O -HETATM 536 H1 HOH A 179 42.999 22.997 5.654 1.00 0.00 H -HETATM 537 H2 HOH A 179 42.849 23.693 4.318 1.00 0.00 H -HETATM 538 O HOH A 180 5.085 4.543 3.763 1.00 0.00 O -HETATM 539 H1 HOH A 180 4.738 5.299 4.237 1.00 0.00 H -HETATM 540 H2 HOH A 180 4.670 3.788 4.177 1.00 0.00 H -HETATM 541 O HOH A 181 49.920 46.860 39.697 1.00 0.00 O -HETATM 542 H1 HOH A 181 49.453 47.197 40.462 1.00 0.00 H -HETATM 543 H2 HOH A 181 49.996 45.921 39.854 1.00 0.00 H -HETATM 544 O HOH A 182 13.467 6.961 32.688 1.00 0.00 O -HETATM 545 H1 HOH A 182 13.391 6.127 32.225 1.00 0.00 H -HETATM 546 H2 HOH A 182 12.870 7.548 32.226 1.00 0.00 H -HETATM 547 O HOH A 183 32.681 32.570 2.170 1.00 0.00 O -HETATM 548 H1 HOH A 183 31.816 32.673 2.568 1.00 0.00 H -HETATM 549 H2 HOH A 183 32.524 32.639 1.231 1.00 0.00 H -HETATM 550 O HOH A 184 30.853 7.823 25.435 1.00 0.00 O -HETATM 551 H1 HOH A 184 30.277 7.067 25.320 1.00 0.00 H -HETATM 552 H2 HOH A 184 30.466 8.313 26.158 1.00 0.00 H -HETATM 553 O HOH A 185 1.430 4.582 47.854 1.00 0.00 O -HETATM 554 H1 HOH A 185 0.995 5.062 48.559 1.00 0.00 H -HETATM 555 H2 HOH A 185 1.201 3.667 48.008 1.00 0.00 H -HETATM 556 O HOH A 186 30.226 37.405 24.165 1.00 0.00 O -HETATM 557 H1 HOH A 186 29.723 36.592 24.217 1.00 0.00 H -HETATM 558 H2 HOH A 186 31.136 37.134 24.271 1.00 0.00 H -HETATM 559 O HOH A 187 22.862 37.691 5.296 1.00 0.00 O -HETATM 560 H1 HOH A 187 23.478 37.523 6.010 1.00 0.00 H -HETATM 561 H2 HOH A 187 22.556 38.583 5.447 1.00 0.00 H -HETATM 562 O HOH A 188 40.674 39.983 41.945 1.00 0.00 O -HETATM 563 H1 HOH A 188 39.952 39.551 41.488 1.00 0.00 H -HETATM 564 H2 HOH A 188 40.717 40.855 41.557 1.00 0.00 H -HETATM 565 O HOH A 189 11.523 0.251 34.418 1.00 0.00 O -HETATM 566 H1 HOH A 189 11.552 1.203 34.523 1.00 0.00 H -HETATM 567 H2 HOH A 189 12.332 0.034 33.959 1.00 0.00 H -HETATM 568 O HOH A 190 1.773 22.373 3.296 1.00 0.00 O -HETATM 569 H1 HOH A 190 2.003 21.712 3.949 1.00 0.00 H -HETATM 570 H2 HOH A 190 2.171 23.179 3.617 1.00 0.00 H -HETATM 571 O HOH A 191 48.516 26.257 29.814 1.00 0.00 O -HETATM 572 H1 HOH A 191 49.335 26.730 29.959 1.00 0.00 H -HETATM 573 H2 HOH A 191 47.838 26.929 29.864 1.00 0.00 H -HETATM 574 O HOH A 192 48.953 31.403 4.436 1.00 0.00 O -HETATM 575 H1 HOH A 192 48.478 32.172 4.118 1.00 0.00 H -HETATM 576 H2 HOH A 192 49.079 30.860 3.660 1.00 0.00 H -HETATM 577 O HOH A 193 9.456 5.978 43.179 1.00 0.00 O -HETATM 578 H1 HOH A 193 8.979 6.259 43.960 1.00 0.00 H -HETATM 579 H2 HOH A 193 9.297 6.669 42.539 1.00 0.00 H -HETATM 580 O HOH A 194 31.701 9.900 37.973 1.00 0.00 O -HETATM 581 H1 HOH A 194 31.991 10.601 38.557 1.00 0.00 H -HETATM 582 H2 HOH A 194 30.793 9.739 38.221 1.00 0.00 H -HETATM 583 O HOH A 195 28.190 36.953 9.904 1.00 0.00 O -HETATM 584 H1 HOH A 195 27.972 37.357 9.064 1.00 0.00 H -HETATM 585 H2 HOH A 195 28.220 37.682 10.521 1.00 0.00 H -HETATM 586 O HOH A 196 17.262 25.041 12.174 1.00 0.00 O -HETATM 587 H1 HOH A 196 17.569 24.489 11.455 1.00 0.00 H -HETATM 588 H2 HOH A 196 16.388 25.321 11.908 1.00 0.00 H -HETATM 589 O HOH A 197 39.014 22.758 12.611 1.00 0.00 O -HETATM 590 H1 HOH A 197 39.097 22.274 11.789 1.00 0.00 H -HETATM 591 H2 HOH A 197 38.732 22.105 13.249 1.00 0.00 H -HETATM 592 O HOH A 198 39.306 24.018 2.933 1.00 0.00 O -HETATM 593 H1 HOH A 198 39.429 23.069 2.976 1.00 0.00 H -HETATM 594 H2 HOH A 198 38.692 24.150 2.213 1.00 0.00 H -HETATM 595 O HOH A 199 28.771 49.695 4.931 1.00 0.00 O -HETATM 596 H1 HOH A 199 29.215 49.569 5.770 1.00 0.00 H -HETATM 597 H2 HOH A 199 27.896 50.000 5.165 1.00 0.00 H -HETATM 598 O HOH A 200 10.530 26.023 15.999 1.00 0.00 O -HETATM 599 H1 HOH A 200 9.654 26.032 15.614 1.00 0.00 H -HETATM 600 H2 HOH A 200 10.936 26.832 15.695 1.00 0.00 H -HETATM 601 O HOH A 201 24.417 25.009 1.612 1.00 0.00 O -HETATM 602 H1 HOH A 201 24.564 25.877 1.235 1.00 0.00 H -HETATM 603 H2 HOH A 201 23.681 25.127 2.209 1.00 0.00 H -HETATM 604 O HOH A 202 9.546 41.461 48.203 1.00 0.00 O -HETATM 605 H1 HOH A 202 9.050 41.833 48.933 1.00 0.00 H -HETATM 606 H2 HOH A 202 9.653 40.539 48.429 1.00 0.00 H -HETATM 607 O HOH A 203 16.056 32.958 11.056 1.00 0.00 O -HETATM 608 H1 HOH A 203 15.565 32.495 10.378 1.00 0.00 H -HETATM 609 H2 HOH A 203 15.984 33.881 10.818 1.00 0.00 H -HETATM 610 O HOH A 204 10.169 24.718 30.067 1.00 0.00 O -HETATM 611 H1 HOH A 204 9.679 24.897 29.265 1.00 0.00 H -HETATM 612 H2 HOH A 204 10.010 23.793 30.247 1.00 0.00 H -HETATM 613 O HOH A 205 49.646 43.995 44.122 1.00 0.00 O -HETATM 614 H1 HOH A 205 49.398 44.688 44.735 1.00 0.00 H -HETATM 615 H2 HOH A 205 49.244 43.204 44.476 1.00 0.00 H -HETATM 616 O HOH A 206 23.292 31.088 29.956 1.00 0.00 O -HETATM 617 H1 HOH A 206 23.270 31.292 29.021 1.00 0.00 H -HETATM 618 H2 HOH A 206 23.823 31.781 30.343 1.00 0.00 H -HETATM 619 O HOH A 207 21.321 4.258 15.291 1.00 0.00 O -HETATM 620 H1 HOH A 207 21.469 3.639 14.575 1.00 0.00 H -HETATM 621 H2 HOH A 207 20.633 4.837 14.970 1.00 0.00 H -HETATM 622 O HOH A 208 45.943 25.910 40.486 1.00 0.00 O -HETATM 623 H1 HOH A 208 45.493 26.516 39.897 1.00 0.00 H -HETATM 624 H2 HOH A 208 46.835 25.862 40.147 1.00 0.00 H -HETATM 625 O HOH A 209 23.763 21.646 21.049 1.00 0.00 O -HETATM 626 H1 HOH A 209 24.190 22.500 21.120 1.00 0.00 H -HETATM 627 H2 HOH A 209 24.428 21.073 20.673 1.00 0.00 H -HETATM 628 O HOH A 210 20.855 27.815 1.501 1.00 0.00 O -HETATM 629 H1 HOH A 210 21.576 27.617 2.099 1.00 0.00 H -HETATM 630 H2 HOH A 210 20.284 28.399 1.997 1.00 0.00 H -HETATM 631 O HOH A 211 24.108 37.417 9.267 1.00 0.00 O -HETATM 632 H1 HOH A 211 23.281 37.370 8.786 1.00 0.00 H -HETATM 633 H2 HOH A 211 24.117 38.293 9.648 1.00 0.00 H -HETATM 634 O HOH A 212 25.984 3.490 13.636 1.00 0.00 O -HETATM 635 H1 HOH A 212 25.368 2.881 14.043 1.00 0.00 H -HETATM 636 H2 HOH A 212 26.045 3.201 12.727 1.00 0.00 H -HETATM 637 O HOH A 213 3.720 24.943 2.909 1.00 0.00 O -HETATM 638 H1 HOH A 213 3.252 24.515 2.192 1.00 0.00 H -HETATM 639 H2 HOH A 213 4.124 24.227 3.396 1.00 0.00 H -HETATM 640 O HOH A 214 20.947 49.086 28.589 1.00 0.00 O -HETATM 641 H1 HOH A 214 20.279 49.751 28.758 1.00 0.00 H -HETATM 642 H2 HOH A 214 20.502 48.424 28.064 1.00 0.00 H -HETATM 643 O HOH A 215 47.409 30.486 45.729 1.00 0.00 O -HETATM 644 H1 HOH A 215 47.339 30.757 46.645 1.00 0.00 H -HETATM 645 H2 HOH A 215 48.072 29.799 45.731 1.00 0.00 H -HETATM 646 O HOH A 216 3.064 33.066 35.397 1.00 0.00 O -HETATM 647 H1 HOH A 216 3.249 33.762 34.766 1.00 0.00 H -HETATM 648 H2 HOH A 216 3.227 33.464 36.250 1.00 0.00 H -HETATM 649 O HOH A 217 41.111 49.499 25.079 1.00 0.00 O -HETATM 650 H1 HOH A 217 41.237 48.558 24.953 1.00 0.00 H -HETATM 651 H2 HOH A 217 41.645 49.715 25.841 1.00 0.00 H -HETATM 652 O HOH A 218 40.002 42.842 31.581 1.00 0.00 O -HETATM 653 H1 HOH A 218 40.050 43.663 32.072 1.00 0.00 H -HETATM 654 H2 HOH A 218 40.430 42.199 32.143 1.00 0.00 H -HETATM 655 O HOH A 219 11.100 16.528 7.630 1.00 0.00 O -HETATM 656 H1 HOH A 219 11.530 15.922 7.025 1.00 0.00 H -HETATM 657 H2 HOH A 219 10.643 17.149 7.066 1.00 0.00 H -HETATM 658 O HOH A 220 8.327 19.626 37.582 1.00 0.00 O -HETATM 659 H1 HOH A 220 8.540 20.009 36.731 1.00 0.00 H -HETATM 660 H2 HOH A 220 9.174 19.412 37.969 1.00 0.00 H -HETATM 661 O HOH A 221 8.611 32.444 38.427 1.00 0.00 O -HETATM 662 H1 HOH A 221 9.386 32.371 38.985 1.00 0.00 H -HETATM 663 H2 HOH A 221 8.647 33.333 38.079 1.00 0.00 H -HETATM 664 O HOH A 222 32.992 13.476 19.962 1.00 0.00 O -HETATM 665 H1 HOH A 222 32.991 12.665 20.470 1.00 0.00 H -HETATM 666 H2 HOH A 222 33.589 14.055 20.432 1.00 0.00 H -HETATM 667 O HOH A 223 46.724 33.958 21.015 1.00 0.00 O -HETATM 668 H1 HOH A 223 46.679 34.356 20.146 1.00 0.00 H -HETATM 669 H2 HOH A 223 47.567 33.508 21.031 1.00 0.00 H -HETATM 670 O HOH A 224 7.194 33.808 26.261 1.00 0.00 O -HETATM 671 H1 HOH A 224 6.240 33.873 26.214 1.00 0.00 H -HETATM 672 H2 HOH A 224 7.366 32.878 26.397 1.00 0.00 H -HETATM 673 O HOH A 225 8.135 41.762 30.866 1.00 0.00 O -HETATM 674 H1 HOH A 225 7.579 42.479 30.560 1.00 0.00 H -HETATM 675 H2 HOH A 225 7.586 41.276 31.478 1.00 0.00 H -HETATM 676 O HOH A 226 24.786 22.809 15.681 1.00 0.00 O -HETATM 677 H1 HOH A 226 24.469 23.592 15.230 1.00 0.00 H -HETATM 678 H2 HOH A 226 24.570 22.088 15.092 1.00 0.00 H -HETATM 679 O HOH A 227 9.390 48.700 12.541 1.00 0.00 O -HETATM 680 H1 HOH A 227 9.275 49.316 13.266 1.00 0.00 H -HETATM 681 H2 HOH A 227 9.347 47.837 12.949 1.00 0.00 H -HETATM 682 O HOH A 228 26.651 37.376 44.836 1.00 0.00 O -HETATM 683 H1 HOH A 228 26.908 36.600 45.334 1.00 0.00 H -HETATM 684 H2 HOH A 228 26.316 37.033 44.009 1.00 0.00 H -HETATM 685 O HOH A 229 46.070 2.407 17.247 1.00 0.00 O -HETATM 686 H1 HOH A 229 46.868 2.492 16.724 1.00 0.00 H -HETATM 687 H2 HOH A 229 45.639 1.626 16.904 1.00 0.00 H -HETATM 688 O HOH A 230 42.495 37.411 21.587 1.00 0.00 O -HETATM 689 H1 HOH A 230 42.178 36.673 21.066 1.00 0.00 H -HETATM 690 H2 HOH A 230 41.703 37.869 21.864 1.00 0.00 H -HETATM 691 O HOH A 231 22.092 33.705 44.529 1.00 0.00 O -HETATM 692 H1 HOH A 231 22.847 33.380 45.019 1.00 0.00 H -HETATM 693 H2 HOH A 231 21.433 33.018 44.617 1.00 0.00 H -HETATM 694 O HOH A 232 15.949 3.189 21.628 1.00 0.00 O -HETATM 695 H1 HOH A 232 15.480 3.488 20.848 1.00 0.00 H -HETATM 696 H2 HOH A 232 16.826 3.556 21.538 1.00 0.00 H -HETATM 697 O HOH A 233 44.107 47.629 38.976 1.00 0.00 O -HETATM 698 H1 HOH A 233 44.552 48.455 39.166 1.00 0.00 H -HETATM 699 H2 HOH A 233 43.524 47.492 39.721 1.00 0.00 H -HETATM 700 O HOH A 234 49.993 33.094 37.445 1.00 0.00 O -HETATM 701 H1 HOH A 234 49.409 32.397 37.145 1.00 0.00 H -HETATM 702 H2 HOH A 234 49.769 33.847 36.901 1.00 0.00 H -HETATM 703 O HOH A 235 26.841 6.559 12.164 1.00 0.00 O -HETATM 704 H1 HOH A 235 26.902 7.283 11.540 1.00 0.00 H -HETATM 705 H2 HOH A 235 27.379 5.867 11.785 1.00 0.00 H -HETATM 706 O HOH A 236 49.478 25.544 32.415 1.00 0.00 O -HETATM 707 H1 HOH A 236 49.343 24.895 31.724 1.00 0.00 H -HETATM 708 H2 HOH A 236 50.000 26.230 32.004 1.00 0.00 H -HETATM 709 O HOH A 237 44.802 47.887 15.447 1.00 0.00 O -HETATM 710 H1 HOH A 237 45.029 47.292 14.733 1.00 0.00 H -HETATM 711 H2 HOH A 237 43.919 48.187 15.241 1.00 0.00 H -HETATM 712 O HOH A 238 36.338 36.398 26.144 1.00 0.00 O -HETATM 713 H1 HOH A 238 37.125 36.085 25.697 1.00 0.00 H -HETATM 714 H2 HOH A 238 36.497 36.215 27.068 1.00 0.00 H -HETATM 715 O HOH A 239 47.968 42.245 9.473 1.00 0.00 O -HETATM 716 H1 HOH A 239 47.845 41.299 9.556 1.00 0.00 H -HETATM 717 H2 HOH A 239 47.223 42.540 8.953 1.00 0.00 H -HETATM 718 O HOH A 240 0.920 2.386 6.555 1.00 0.00 O -HETATM 719 H1 HOH A 240 1.303 2.603 7.406 1.00 0.00 H -HETATM 720 H2 HOH A 240 0.553 3.208 6.239 1.00 0.00 H -HETATM 721 O HOH A 241 19.757 22.689 38.075 1.00 0.00 O -HETATM 722 H1 HOH A 241 20.100 23.185 37.331 1.00 0.00 H -HETATM 723 H2 HOH A 241 19.583 21.817 37.724 1.00 0.00 H -HETATM 724 O HOH A 242 4.961 16.536 25.784 1.00 0.00 O -HETATM 725 H1 HOH A 242 5.816 16.910 25.571 1.00 0.00 H -HETATM 726 H2 HOH A 242 4.821 15.862 25.122 1.00 0.00 H -HETATM 727 O HOH A 243 4.778 33.764 3.987 1.00 0.00 O -HETATM 728 H1 HOH A 243 5.297 34.388 3.479 1.00 0.00 H -HETATM 729 H2 HOH A 243 4.078 33.494 3.395 1.00 0.00 H -HETATM 730 O HOH A 244 40.482 45.841 25.384 1.00 0.00 O -HETATM 731 H1 HOH A 244 39.828 45.174 25.593 1.00 0.00 H -HETATM 732 H2 HOH A 244 40.047 46.672 25.565 1.00 0.00 H -HETATM 733 O HOH A 245 8.226 3.152 7.200 1.00 0.00 O -HETATM 734 H1 HOH A 245 9.004 2.595 7.202 1.00 0.00 H -HETATM 735 H2 HOH A 245 8.503 3.953 6.760 1.00 0.00 H -HETATM 736 O HOH A 246 16.814 36.361 43.840 1.00 0.00 O -HETATM 737 H1 HOH A 246 17.170 35.478 43.742 1.00 0.00 H -HETATM 738 H2 HOH A 246 17.411 36.796 44.446 1.00 0.00 H -HETATM 739 O HOH A 247 12.467 39.184 43.949 1.00 0.00 O -HETATM 740 H1 HOH A 247 11.670 39.482 43.510 1.00 0.00 H -HETATM 741 H2 HOH A 247 13.172 39.673 43.529 1.00 0.00 H -HETATM 742 O HOH A 248 45.796 46.573 8.069 1.00 0.00 O -HETATM 743 H1 HOH A 248 46.209 46.854 7.252 1.00 0.00 H -HETATM 744 H2 HOH A 248 45.911 45.625 8.084 1.00 0.00 H -HETATM 745 O HOH A 249 31.636 17.425 3.673 1.00 0.00 O -HETATM 746 H1 HOH A 249 32.420 16.883 3.761 1.00 0.00 H -HETATM 747 H2 HOH A 249 30.973 16.836 3.318 1.00 0.00 H -HETATM 748 O HOH A 250 33.046 2.496 20.363 1.00 0.00 O -HETATM 749 H1 HOH A 250 33.609 2.155 19.668 1.00 0.00 H -HETATM 750 H2 HOH A 250 32.305 1.894 20.391 1.00 0.00 H -HETATM 751 O HOH A 251 22.488 47.553 16.015 1.00 0.00 O -HETATM 752 H1 HOH A 251 22.762 47.379 15.114 1.00 0.00 H -HETATM 753 H2 HOH A 251 21.591 47.230 16.061 1.00 0.00 H -HETATM 754 O HOH A 252 32.223 48.328 19.335 1.00 0.00 O -HETATM 755 H1 HOH A 252 32.516 49.240 19.324 1.00 0.00 H -HETATM 756 H2 HOH A 252 32.680 47.937 20.078 1.00 0.00 H -HETATM 757 O HOH A 253 39.221 15.712 12.464 1.00 0.00 O -HETATM 758 H1 HOH A 253 39.487 16.070 11.617 1.00 0.00 H -HETATM 759 H2 HOH A 253 39.252 14.764 12.346 1.00 0.00 H -HETATM 760 O HOH A 254 49.371 12.566 25.498 1.00 0.00 O -HETATM 761 H1 HOH A 254 50.000 13.280 25.603 1.00 0.00 H -HETATM 762 H2 HOH A 254 48.585 12.984 25.152 1.00 0.00 H -HETATM 763 O HOH A 255 45.767 20.725 4.049 1.00 0.00 O -HETATM 764 H1 HOH A 255 45.899 21.661 4.201 1.00 0.00 H -HETATM 765 H2 HOH A 255 46.636 20.340 4.144 1.00 0.00 H -HETATM 766 O HOH A 256 8.350 30.570 35.016 1.00 0.00 O -HETATM 767 H1 HOH A 256 8.545 31.304 35.600 1.00 0.00 H -HETATM 768 H2 HOH A 256 7.448 30.331 35.223 1.00 0.00 H -HETATM 769 O HOH A 257 6.668 2.583 17.425 1.00 0.00 O -HETATM 770 H1 HOH A 257 6.375 3.493 17.478 1.00 0.00 H -HETATM 771 H2 HOH A 257 5.862 2.069 17.439 1.00 0.00 H -HETATM 772 O HOH A 258 2.896 25.375 36.149 1.00 0.00 O -HETATM 773 H1 HOH A 258 3.799 25.483 35.851 1.00 0.00 H -HETATM 774 H2 HOH A 258 2.533 24.701 35.577 1.00 0.00 H -HETATM 775 O HOH A 259 37.926 46.308 28.242 1.00 0.00 O -HETATM 776 H1 HOH A 259 37.760 47.226 28.025 1.00 0.00 H -HETATM 777 H2 HOH A 259 38.650 46.334 28.865 1.00 0.00 H -HETATM 778 O HOH A 260 6.359 32.728 46.267 1.00 0.00 O -HETATM 779 H1 HOH A 260 7.261 32.587 46.555 1.00 0.00 H -HETATM 780 H2 HOH A 260 6.250 33.677 46.273 1.00 0.00 H -HETATM 781 O HOH A 261 35.511 30.025 15.336 1.00 0.00 O -HETATM 782 H1 HOH A 261 34.644 29.644 15.479 1.00 0.00 H -HETATM 783 H2 HOH A 261 36.080 29.569 15.953 1.00 0.00 H -HETATM 784 O HOH A 262 10.205 33.369 33.228 1.00 0.00 O -HETATM 785 H1 HOH A 262 10.445 32.547 32.800 1.00 0.00 H -HETATM 786 H2 HOH A 262 10.930 33.961 33.037 1.00 0.00 H -HETATM 787 O HOH A 263 13.272 34.118 7.111 1.00 0.00 O -HETATM 788 H1 HOH A 263 12.599 34.034 7.788 1.00 0.00 H -HETATM 789 H2 HOH A 263 14.060 33.752 7.508 1.00 0.00 H -HETATM 790 O HOH A 264 20.925 4.120 41.968 1.00 0.00 O -HETATM 791 H1 HOH A 264 20.815 4.206 41.021 1.00 0.00 H -HETATM 792 H2 HOH A 264 21.408 4.902 42.228 1.00 0.00 H -HETATM 793 O HOH A 265 15.922 44.150 37.173 1.00 0.00 O -HETATM 794 H1 HOH A 265 15.469 44.775 36.607 1.00 0.00 H -HETATM 795 H2 HOH A 265 16.570 43.736 36.606 1.00 0.00 H -HETATM 796 O HOH A 266 12.918 24.815 25.567 1.00 0.00 O -HETATM 797 H1 HOH A 266 12.389 24.170 25.098 1.00 0.00 H -HETATM 798 H2 HOH A 266 12.965 25.565 24.976 1.00 0.00 H -HETATM 799 O HOH A 267 43.154 0.800 18.471 1.00 0.00 O -HETATM 800 H1 HOH A 267 43.152 1.716 18.193 1.00 0.00 H -HETATM 801 H2 HOH A 267 43.517 0.816 19.354 1.00 0.00 H -HETATM 802 O HOH A 268 12.343 6.684 49.427 1.00 0.00 O -HETATM 803 H1 HOH A 268 12.251 7.448 49.997 1.00 0.00 H -HETATM 804 H2 HOH A 268 11.742 6.037 49.790 1.00 0.00 H -HETATM 805 O HOH A 269 27.065 7.953 36.916 1.00 0.00 O -HETATM 806 H1 HOH A 269 27.819 8.452 36.600 1.00 0.00 H -HETATM 807 H2 HOH A 269 26.959 7.248 36.281 1.00 0.00 H -HETATM 808 O HOH A 270 46.680 5.017 2.258 1.00 0.00 O -HETATM 809 H1 HOH A 270 45.904 4.541 2.553 1.00 0.00 H -HETATM 810 H2 HOH A 270 47.336 4.852 2.933 1.00 0.00 H -HETATM 811 O HOH A 271 37.122 27.106 20.471 1.00 0.00 O -HETATM 812 H1 HOH A 271 37.820 27.598 20.904 1.00 0.00 H -HETATM 813 H2 HOH A 271 36.341 27.644 20.586 1.00 0.00 H -HETATM 814 O HOH A 272 36.262 32.606 23.681 1.00 0.00 O -HETATM 815 H1 HOH A 272 36.864 32.173 24.287 1.00 0.00 H -HETATM 816 H2 HOH A 272 36.525 33.524 23.695 1.00 0.00 H -HETATM 817 O HOH A 273 37.707 39.043 17.556 1.00 0.00 O -HETATM 818 H1 HOH A 273 36.884 39.436 17.264 1.00 0.00 H -HETATM 819 H2 HOH A 273 37.864 39.425 18.418 1.00 0.00 H -HETATM 820 O HOH A 274 34.521 24.436 22.560 1.00 0.00 O -HETATM 821 H1 HOH A 274 34.768 24.142 23.437 1.00 0.00 H -HETATM 822 H2 HOH A 274 33.595 24.214 22.483 1.00 0.00 H -HETATM 823 O HOH A 275 20.063 26.056 41.881 1.00 0.00 O -HETATM 824 H1 HOH A 275 19.214 26.157 42.312 1.00 0.00 H -HETATM 825 H2 HOH A 275 20.161 25.114 41.757 1.00 0.00 H -HETATM 826 O HOH A 276 35.555 44.832 23.361 1.00 0.00 O -HETATM 827 H1 HOH A 276 36.257 44.557 23.951 1.00 0.00 H -HETATM 828 H2 HOH A 276 35.153 45.581 23.796 1.00 0.00 H -HETATM 829 O HOH A 277 14.997 34.758 23.151 1.00 0.00 O -HETATM 830 H1 HOH A 277 15.427 35.497 23.581 1.00 0.00 H -HETATM 831 H2 HOH A 277 14.504 34.327 23.846 1.00 0.00 H -HETATM 832 O HOH A 278 48.101 18.597 19.776 1.00 0.00 O -HETATM 833 H1 HOH A 278 48.797 18.693 19.126 1.00 0.00 H -HETATM 834 H2 HOH A 278 47.373 18.208 19.294 1.00 0.00 H -HETATM 835 O HOH A 279 17.625 0.722 19.204 1.00 0.00 O -HETATM 836 H1 HOH A 279 17.554 0.371 18.316 1.00 0.00 H -HETATM 837 H2 HOH A 279 18.511 1.074 19.255 1.00 0.00 H -HETATM 838 O HOH A 280 16.838 33.485 23.198 1.00 0.00 O -HETATM 839 H1 HOH A 280 16.770 33.038 24.042 1.00 0.00 H -HETATM 840 H2 HOH A 280 17.775 33.612 23.066 1.00 0.00 H -HETATM 841 O HOH A 281 44.653 15.947 48.499 1.00 0.00 O -HETATM 842 H1 HOH A 281 43.917 15.694 47.941 1.00 0.00 H -HETATM 843 H2 HOH A 281 44.955 16.778 48.137 1.00 0.00 H -HETATM 844 O HOH A 282 7.923 37.987 9.095 1.00 0.00 O -HETATM 845 H1 HOH A 282 8.552 38.090 9.809 1.00 0.00 H -HETATM 846 H2 HOH A 282 7.427 38.804 9.091 1.00 0.00 H -HETATM 847 O HOH A 283 8.880 26.008 25.241 1.00 0.00 O -HETATM 848 H1 HOH A 283 9.802 25.754 25.197 1.00 0.00 H -HETATM 849 H2 HOH A 283 8.467 25.325 25.766 1.00 0.00 H -HETATM 850 O HOH A 284 42.802 36.005 10.941 1.00 0.00 O -HETATM 851 H1 HOH A 284 42.859 35.282 10.316 1.00 0.00 H -HETATM 852 H2 HOH A 284 43.044 36.779 10.436 1.00 0.00 H -HETATM 853 O HOH A 285 26.675 11.161 24.738 1.00 0.00 O -HETATM 854 H1 HOH A 285 26.446 10.835 23.868 1.00 0.00 H -HETATM 855 H2 HOH A 285 26.403 12.077 24.732 1.00 0.00 H -HETATM 856 O HOH A 286 39.857 27.830 43.979 1.00 0.00 O -HETATM 857 H1 HOH A 286 39.866 28.770 44.163 1.00 0.00 H -HETATM 858 H2 HOH A 286 39.871 27.415 44.839 1.00 0.00 H -HETATM 859 O HOH A 287 23.107 4.344 0.966 1.00 0.00 O -HETATM 860 H1 HOH A 287 23.301 4.267 0.031 1.00 0.00 H -HETATM 861 H2 HOH A 287 22.250 4.765 1.000 1.00 0.00 H -HETATM 862 O HOH A 288 23.338 29.767 20.894 1.00 0.00 O -HETATM 863 H1 HOH A 288 22.870 29.664 20.065 1.00 0.00 H -HETATM 864 H2 HOH A 288 23.403 28.881 21.246 1.00 0.00 H -HETATM 865 O HOH A 289 15.541 36.576 15.661 1.00 0.00 O -HETATM 866 H1 HOH A 289 16.305 36.097 15.984 1.00 0.00 H -HETATM 867 H2 HOH A 289 14.875 35.905 15.527 1.00 0.00 H -HETATM 868 O HOH A 290 42.254 28.010 22.939 1.00 0.00 O -HETATM 869 H1 HOH A 290 42.306 28.755 23.537 1.00 0.00 H -HETATM 870 H2 HOH A 290 41.938 27.288 23.479 1.00 0.00 H -HETATM 871 O HOH A 291 5.107 32.066 36.400 1.00 0.00 O -HETATM 872 H1 HOH A 291 5.855 31.833 36.951 1.00 0.00 H -HETATM 873 H2 HOH A 291 5.426 32.779 35.849 1.00 0.00 H -HETATM 874 O HOH A 292 20.963 48.896 12.843 1.00 0.00 O -HETATM 875 H1 HOH A 292 21.717 49.111 12.294 1.00 0.00 H -HETATM 876 H2 HOH A 292 20.727 48.005 12.592 1.00 0.00 H -HETATM 877 O HOH A 293 27.815 41.307 15.592 1.00 0.00 O -HETATM 878 H1 HOH A 293 27.201 41.776 16.157 1.00 0.00 H -HETATM 879 H2 HOH A 293 27.864 40.429 15.964 1.00 0.00 H -HETATM 880 O HOH A 294 14.876 29.051 20.106 1.00 0.00 O -HETATM 881 H1 HOH A 294 15.691 28.559 20.206 1.00 0.00 H -HETATM 882 H2 HOH A 294 14.245 28.410 19.784 1.00 0.00 H -HETATM 883 O HOH A 295 24.779 16.551 40.490 1.00 0.00 O -HETATM 884 H1 HOH A 295 24.797 17.183 41.208 1.00 0.00 H -HETATM 885 H2 HOH A 295 24.315 16.999 39.785 1.00 0.00 H -HETATM 886 O HOH A 296 0.003 18.378 44.475 1.00 0.00 O -HETATM 887 H1 HOH A 296 0.187 17.473 44.729 1.00 0.00 H -HETATM 888 H2 HOH A 296 0.838 18.713 44.153 1.00 0.00 H -HETATM 889 O HOH A 297 41.377 5.565 5.476 1.00 0.00 O -HETATM 890 H1 HOH A 297 40.764 5.148 6.082 1.00 0.00 H -HETATM 891 H2 HOH A 297 42.239 5.397 5.852 1.00 0.00 H -HETATM 892 O HOH A 298 46.676 27.229 12.482 1.00 0.00 O -HETATM 893 H1 HOH A 298 47.275 27.770 11.968 1.00 0.00 H -HETATM 894 H2 HOH A 298 46.621 26.405 12.001 1.00 0.00 H -HETATM 895 O HOH A 299 22.453 6.482 20.946 1.00 0.00 O -HETATM 896 H1 HOH A 299 21.630 6.075 21.220 1.00 0.00 H -HETATM 897 H2 HOH A 299 23.112 6.111 21.530 1.00 0.00 H -HETATM 898 O HOH A 300 47.543 29.422 31.288 1.00 0.00 O -HETATM 899 H1 HOH A 300 48.152 30.139 31.465 1.00 0.00 H -HETATM 900 H2 HOH A 300 47.965 28.649 31.658 1.00 0.00 H -HETATM 901 O HOH A 301 46.131 44.163 34.654 1.00 0.00 O -HETATM 902 H1 HOH A 301 45.851 44.257 35.565 1.00 0.00 H -HETATM 903 H2 HOH A 301 46.638 44.952 34.475 1.00 0.00 H -HETATM 904 O HOH A 302 31.240 14.669 36.268 1.00 0.00 O -HETATM 905 H1 HOH A 302 30.617 15.332 36.566 1.00 0.00 H -HETATM 906 H2 HOH A 302 31.219 13.996 36.945 1.00 0.00 H -HETATM 907 O HOH A 303 17.337 43.568 44.546 1.00 0.00 O -HETATM 908 H1 HOH A 303 18.060 42.942 44.603 1.00 0.00 H -HETATM 909 H2 HOH A 303 17.046 43.682 45.449 1.00 0.00 H -HETATM 910 O HOH A 304 48.897 2.300 47.328 1.00 0.00 O -HETATM 911 H1 HOH A 304 49.533 2.465 48.024 1.00 0.00 H -HETATM 912 H2 HOH A 304 49.415 1.946 46.607 1.00 0.00 H -HETATM 913 O HOH A 305 30.520 9.930 12.039 1.00 0.00 O -HETATM 914 H1 HOH A 305 31.203 9.789 11.383 1.00 0.00 H -HETATM 915 H2 HOH A 305 29.846 9.286 11.829 1.00 0.00 H -HETATM 916 O HOH A 306 22.699 42.527 44.985 1.00 0.00 O -HETATM 917 H1 HOH A 306 22.988 42.219 45.844 1.00 0.00 H -HETATM 918 H2 HOH A 306 22.431 41.736 44.522 1.00 0.00 H -HETATM 919 O HOH A 307 48.081 32.348 35.129 1.00 0.00 O -HETATM 920 H1 HOH A 307 48.933 32.364 34.693 1.00 0.00 H -HETATM 921 H2 HOH A 307 48.016 31.470 35.500 1.00 0.00 H -HETATM 922 O HOH A 308 28.611 1.440 27.509 1.00 0.00 O -HETATM 923 H1 HOH A 308 27.986 1.903 28.066 1.00 0.00 H -HETATM 924 H2 HOH A 308 28.571 0.532 27.803 1.00 0.00 H -HETATM 925 O HOH A 309 7.546 45.010 37.108 1.00 0.00 O -HETATM 926 H1 HOH A 309 8.107 45.412 36.445 1.00 0.00 H -HETATM 927 H2 HOH A 309 7.467 44.097 36.838 1.00 0.00 H -HETATM 928 O HOH A 310 19.541 32.042 32.548 1.00 0.00 O -HETATM 929 H1 HOH A 310 19.074 31.322 32.973 1.00 0.00 H -HETATM 930 H2 HOH A 310 19.128 32.833 32.890 1.00 0.00 H -HETATM 931 O HOH A 311 39.619 31.836 24.409 1.00 0.00 O -HETATM 932 H1 HOH A 311 39.333 30.997 24.768 1.00 0.00 H -HETATM 933 H2 HOH A 311 39.120 32.490 24.895 1.00 0.00 H -HETATM 934 O HOH A 312 38.255 11.232 33.445 1.00 0.00 O -HETATM 935 H1 HOH A 312 38.356 11.831 34.185 1.00 0.00 H -HETATM 936 H2 HOH A 312 38.732 11.649 32.730 1.00 0.00 H -HETATM 937 O HOH A 313 10.471 27.401 48.183 1.00 0.00 O -HETATM 938 H1 HOH A 313 10.850 26.524 48.112 1.00 0.00 H -HETATM 939 H2 HOH A 313 9.535 27.271 48.045 1.00 0.00 H -HETATM 940 O HOH A 314 7.668 41.618 41.125 1.00 0.00 O -HETATM 941 H1 HOH A 314 7.291 41.870 41.968 1.00 0.00 H -HETATM 942 H2 HOH A 314 7.838 40.681 41.206 1.00 0.00 H -HETATM 943 O HOH A 315 42.701 25.751 36.547 1.00 0.00 O -HETATM 944 H1 HOH A 315 42.936 24.824 36.503 1.00 0.00 H -HETATM 945 H2 HOH A 315 41.826 25.760 36.932 1.00 0.00 H -HETATM 946 O HOH A 316 39.267 2.564 8.046 1.00 0.00 O -HETATM 947 H1 HOH A 316 38.819 1.811 7.659 1.00 0.00 H -HETATM 948 H2 HOH A 316 39.026 3.301 7.489 1.00 0.00 H -HETATM 949 O HOH A 317 5.389 22.208 32.072 1.00 0.00 O -HETATM 950 H1 HOH A 317 5.311 22.998 32.607 1.00 0.00 H -HETATM 951 H2 HOH A 317 5.177 21.492 32.668 1.00 0.00 H -HETATM 952 O HOH A 318 36.651 16.083 36.303 1.00 0.00 O -HETATM 953 H1 HOH A 318 36.469 15.227 36.691 1.00 0.00 H -HETATM 954 H2 HOH A 318 36.976 16.612 37.029 1.00 0.00 H -HETATM 955 O HOH A 319 7.897 33.772 1.751 1.00 0.00 O -HETATM 956 H1 HOH A 319 7.870 34.616 2.202 1.00 0.00 H -HETATM 957 H2 HOH A 319 7.074 33.347 1.982 1.00 0.00 H -HETATM 958 O HOH A 320 36.946 9.379 7.835 1.00 0.00 O -HETATM 959 H1 HOH A 320 36.169 9.606 8.345 1.00 0.00 H -HETATM 960 H2 HOH A 320 36.799 8.476 7.559 1.00 0.00 H -HETATM 961 O HOH A 321 2.986 46.459 24.133 1.00 0.00 O -HETATM 962 H1 HOH A 321 2.777 45.746 24.737 1.00 0.00 H -HETATM 963 H2 HOH A 321 3.838 46.779 24.422 1.00 0.00 H -HETATM 964 O HOH A 322 39.305 7.930 48.041 1.00 0.00 O -HETATM 965 H1 HOH A 322 38.557 8.203 47.510 1.00 0.00 H -HETATM 966 H2 HOH A 322 39.083 7.050 48.338 1.00 0.00 H -HETATM 967 O HOH A 323 42.354 7.751 4.170 1.00 0.00 O -HETATM 968 H1 HOH A 323 43.214 8.172 4.164 1.00 0.00 H -HETATM 969 H2 HOH A 323 42.354 7.190 3.397 1.00 0.00 H -HETATM 970 O HOH A 324 26.287 43.225 6.433 1.00 0.00 O -HETATM 971 H1 HOH A 324 27.095 43.415 6.910 1.00 0.00 H -HETATM 972 H2 HOH A 324 26.560 42.665 5.708 1.00 0.00 H -HETATM 973 O HOH A 325 15.328 47.074 31.602 1.00 0.00 O -HETATM 974 H1 HOH A 325 15.541 47.955 31.295 1.00 0.00 H -HETATM 975 H2 HOH A 325 15.630 46.495 30.905 1.00 0.00 H -HETATM 976 O HOH A 326 24.931 2.659 47.471 1.00 0.00 O -HETATM 977 H1 HOH A 326 24.364 3.280 47.927 1.00 0.00 H -HETATM 978 H2 HOH A 326 24.340 1.977 47.157 1.00 0.00 H -HETATM 979 O HOH A 327 10.336 15.342 3.498 1.00 0.00 O -HETATM 980 H1 HOH A 327 11.191 15.741 3.338 1.00 0.00 H -HETATM 981 H2 HOH A 327 10.245 14.681 2.814 1.00 0.00 H -HETATM 982 O HOH A 328 11.882 45.498 6.294 1.00 0.00 O -HETATM 983 H1 HOH A 328 11.310 46.266 6.298 1.00 0.00 H -HETATM 984 H2 HOH A 328 11.702 45.059 7.123 1.00 0.00 H -HETATM 985 O HOH A 329 29.713 10.436 42.632 1.00 0.00 O -HETATM 986 H1 HOH A 329 30.480 10.321 42.070 1.00 0.00 H -HETATM 987 H2 HOH A 329 29.208 11.131 42.212 1.00 0.00 H -HETATM 988 O HOH A 330 27.176 9.045 22.066 1.00 0.00 O -HETATM 989 H1 HOH A 330 27.934 8.653 22.500 1.00 0.00 H -HETATM 990 H2 HOH A 330 27.545 9.547 21.342 1.00 0.00 H -HETATM 991 O HOH A 331 25.076 28.528 16.864 1.00 0.00 O -HETATM 992 H1 HOH A 331 24.589 28.282 17.650 1.00 0.00 H -HETATM 993 H2 HOH A 331 24.445 29.006 16.328 1.00 0.00 H -HETATM 994 O HOH A 332 22.907 31.426 46.201 1.00 0.00 O -HETATM 995 H1 HOH A 332 23.691 31.366 45.655 1.00 0.00 H -HETATM 996 H2 HOH A 332 23.146 32.032 46.901 1.00 0.00 H -HETATM 997 O HOH A 333 35.961 46.003 29.228 1.00 0.00 O -HETATM 998 H1 HOH A 333 35.362 46.690 29.523 1.00 0.00 H -HETATM 999 H2 HOH A 333 36.118 45.470 30.004 1.00 0.00 H -HETATM 1000 O HOH A 334 38.379 7.679 4.789 1.00 0.00 O -HETATM 1001 H1 HOH A 334 38.771 6.809 4.870 1.00 0.00 H -HETATM 1002 H2 HOH A 334 39.124 8.277 4.759 1.00 0.00 H -HETATM 1003 O HOH A 335 8.890 35.182 23.922 1.00 0.00 O -HETATM 1004 H1 HOH A 335 8.913 35.691 23.112 1.00 0.00 H -HETATM 1005 H2 HOH A 335 8.900 34.271 23.635 1.00 0.00 H -HETATM 1006 O HOH A 336 11.795 5.979 45.336 1.00 0.00 O -HETATM 1007 H1 HOH A 336 10.852 5.817 45.338 1.00 0.00 H -HETATM 1008 H2 HOH A 336 12.189 5.114 45.237 1.00 0.00 H -HETATM 1009 O HOH A 337 35.623 28.253 10.213 1.00 0.00 O -HETATM 1010 H1 HOH A 337 36.228 27.527 10.053 1.00 0.00 H -HETATM 1011 H2 HOH A 337 35.913 28.630 11.041 1.00 0.00 H -HETATM 1012 O HOH A 338 41.832 19.551 14.998 1.00 0.00 O -HETATM 1013 H1 HOH A 338 41.067 19.135 15.395 1.00 0.00 H -HETATM 1014 H2 HOH A 338 42.130 18.928 14.337 1.00 0.00 H -HETATM 1015 O HOH A 339 45.521 18.542 42.449 1.00 0.00 O -HETATM 1016 H1 HOH A 339 45.232 19.116 41.739 1.00 0.00 H -HETATM 1017 H2 HOH A 339 46.454 18.726 42.543 1.00 0.00 H -HETATM 1018 O HOH A 340 22.741 27.510 49.197 1.00 0.00 O -HETATM 1019 H1 HOH A 340 22.427 27.643 48.303 1.00 0.00 H -HETATM 1020 H2 HOH A 340 23.658 27.779 49.174 1.00 0.00 H -HETATM 1021 O HOH A 341 20.249 43.463 45.461 1.00 0.00 O -HETATM 1022 H1 HOH A 341 20.704 44.025 44.833 1.00 0.00 H -HETATM 1023 H2 HOH A 341 20.368 42.577 45.122 1.00 0.00 H -HETATM 1024 O HOH A 342 21.419 10.306 21.366 1.00 0.00 O -HETATM 1025 H1 HOH A 342 20.739 10.729 20.840 1.00 0.00 H -HETATM 1026 H2 HOH A 342 22.137 10.154 20.755 1.00 0.00 H -HETATM 1027 O HOH A 343 2.402 15.944 30.409 1.00 0.00 O -HETATM 1028 H1 HOH A 343 1.648 16.316 30.866 1.00 0.00 H -HETATM 1029 H2 HOH A 343 2.825 16.692 29.991 1.00 0.00 H -HETATM 1030 O HOH A 344 37.478 36.340 44.707 1.00 0.00 O -HETATM 1031 H1 HOH A 344 38.011 36.060 43.962 1.00 0.00 H -HETATM 1032 H2 HOH A 344 37.832 35.858 45.452 1.00 0.00 H -HETATM 1033 O HOH A 345 35.994 31.792 34.554 1.00 0.00 O -HETATM 1034 H1 HOH A 345 35.800 31.226 33.807 1.00 0.00 H -HETATM 1035 H2 HOH A 345 35.460 31.443 35.266 1.00 0.00 H -HETATM 1036 O HOH A 346 42.950 29.794 20.490 1.00 0.00 O -HETATM 1037 H1 HOH A 346 42.024 29.557 20.444 1.00 0.00 H -HETATM 1038 H2 HOH A 346 43.036 30.277 21.310 1.00 0.00 H -HETATM 1039 O HOH A 347 44.292 36.026 25.722 1.00 0.00 O -HETATM 1040 H1 HOH A 347 44.261 35.997 26.678 1.00 0.00 H -HETATM 1041 H2 HOH A 347 43.482 35.603 25.441 1.00 0.00 H -HETATM 1042 O HOH A 348 12.208 10.992 7.252 1.00 0.00 O -HETATM 1043 H1 HOH A 348 11.422 11.003 6.706 1.00 0.00 H -HETATM 1044 H2 HOH A 348 12.728 11.731 6.942 1.00 0.00 H -HETATM 1045 O HOH A 349 3.273 38.819 4.165 1.00 0.00 O -HETATM 1046 H1 HOH A 349 4.078 38.415 4.490 1.00 0.00 H -HETATM 1047 H2 HOH A 349 2.904 38.175 3.564 1.00 0.00 H -HETATM 1048 O HOH A 350 15.404 31.284 4.728 1.00 0.00 O -HETATM 1049 H1 HOH A 350 15.117 30.370 4.726 1.00 0.00 H -HETATM 1050 H2 HOH A 350 15.729 31.437 3.843 1.00 0.00 H -HETATM 1051 O HOH A 351 46.521 46.144 40.751 1.00 0.00 O -HETATM 1052 H1 HOH A 351 47.311 46.524 41.136 1.00 0.00 H -HETATM 1053 H2 HOH A 351 45.801 46.629 41.149 1.00 0.00 H -HETATM 1054 O HOH A 352 30.604 13.371 39.391 1.00 0.00 O -HETATM 1055 H1 HOH A 352 30.389 13.566 40.303 1.00 0.00 H -HETATM 1056 H2 HOH A 352 30.439 12.434 39.298 1.00 0.00 H -HETATM 1057 O HOH A 353 31.239 28.586 45.468 1.00 0.00 O -HETATM 1058 H1 HOH A 353 30.348 28.410 45.769 1.00 0.00 H -HETATM 1059 H2 HOH A 353 31.413 29.485 45.741 1.00 0.00 H -HETATM 1060 O HOH A 354 42.029 44.888 14.794 1.00 0.00 O -HETATM 1061 H1 HOH A 354 42.047 45.419 15.590 1.00 0.00 H -HETATM 1062 H2 HOH A 354 41.525 44.113 15.031 1.00 0.00 H -HETATM 1063 O HOH A 355 27.127 40.644 45.232 1.00 0.00 O -HETATM 1064 H1 HOH A 355 26.422 40.188 45.693 1.00 0.00 H -HETATM 1065 H2 HOH A 355 26.961 40.471 44.307 1.00 0.00 H -HETATM 1066 O HOH A 356 19.759 20.208 44.779 1.00 0.00 O -HETATM 1067 H1 HOH A 356 19.731 20.923 44.143 1.00 0.00 H -HETATM 1068 H2 HOH A 356 20.403 19.597 44.428 1.00 0.00 H -HETATM 1069 O HOH A 357 14.098 7.092 18.711 1.00 0.00 O -HETATM 1070 H1 HOH A 357 13.617 7.837 18.350 1.00 0.00 H -HETATM 1071 H2 HOH A 357 14.857 6.995 18.139 1.00 0.00 H -HETATM 1072 O HOH A 358 1.016 22.030 0.789 1.00 0.00 O -HETATM 1073 H1 HOH A 358 0.338 21.772 1.413 1.00 0.00 H -HETATM 1074 H2 HOH A 358 1.832 21.719 1.177 1.00 0.00 H -HETATM 1075 O HOH A 359 16.962 16.946 41.876 1.00 0.00 O -HETATM 1076 H1 HOH A 359 16.812 17.346 42.732 1.00 0.00 H -HETATM 1077 H2 HOH A 359 16.349 17.389 41.292 1.00 0.00 H -HETATM 1078 O HOH A 360 34.392 3.346 15.906 1.00 0.00 O -HETATM 1079 H1 HOH A 360 34.613 2.923 15.076 1.00 0.00 H -HETATM 1080 H2 HOH A 360 33.455 3.522 15.846 1.00 0.00 H -HETATM 1081 O HOH A 361 29.713 22.219 28.174 1.00 0.00 O -HETATM 1082 H1 HOH A 361 29.819 22.368 29.113 1.00 0.00 H -HETATM 1083 H2 HOH A 361 30.591 22.005 27.863 1.00 0.00 H -HETATM 1084 O HOH A 362 42.481 26.216 41.839 1.00 0.00 O -HETATM 1085 H1 HOH A 362 42.528 25.539 41.165 1.00 0.00 H -HETATM 1086 H2 HOH A 362 43.240 26.772 41.676 1.00 0.00 H -HETATM 1087 O HOH A 363 16.391 1.161 7.720 1.00 0.00 O -HETATM 1088 H1 HOH A 363 15.724 1.314 8.389 1.00 0.00 H -HETATM 1089 H2 HOH A 363 16.939 0.465 8.079 1.00 0.00 H -HETATM 1090 O HOH A 364 35.272 18.709 41.500 1.00 0.00 O -HETATM 1091 H1 HOH A 364 35.281 18.210 40.684 1.00 0.00 H -HETATM 1092 H2 HOH A 364 34.377 19.036 41.574 1.00 0.00 H -HETATM 1093 O HOH A 365 11.281 40.011 4.937 1.00 0.00 O -HETATM 1094 H1 HOH A 365 10.423 39.736 4.614 1.00 0.00 H -HETATM 1095 H2 HOH A 365 11.628 40.577 4.250 1.00 0.00 H -HETATM 1096 O HOH A 366 15.862 7.036 27.479 1.00 0.00 O -HETATM 1097 H1 HOH A 366 14.918 6.887 27.544 1.00 0.00 H -HETATM 1098 H2 HOH A 366 16.162 7.085 28.385 1.00 0.00 H -HETATM 1099 O HOH A 367 21.156 20.898 41.708 1.00 0.00 O -HETATM 1100 H1 HOH A 367 21.508 20.296 41.052 1.00 0.00 H -HETATM 1101 H2 HOH A 367 20.400 20.443 42.072 1.00 0.00 H -HETATM 1102 O HOH A 368 6.694 26.775 28.485 1.00 0.00 O -HETATM 1103 H1 HOH A 368 6.082 27.073 29.158 1.00 0.00 H -HETATM 1104 H2 HOH A 368 7.001 25.926 28.796 1.00 0.00 H -HETATM 1105 O HOH A 369 8.511 12.050 33.311 1.00 0.00 O -HETATM 1106 H1 HOH A 369 8.534 12.478 32.455 1.00 0.00 H -HETATM 1107 H2 HOH A 369 9.255 11.450 33.301 1.00 0.00 H -HETATM 1108 O HOH A 370 44.466 31.420 36.550 1.00 0.00 O -HETATM 1109 H1 HOH A 370 43.889 30.907 37.116 1.00 0.00 H -HETATM 1110 H2 HOH A 370 45.324 31.366 36.966 1.00 0.00 H -HETATM 1111 O HOH A 371 32.242 43.774 17.655 1.00 0.00 O -HETATM 1112 H1 HOH A 371 32.602 44.493 17.135 1.00 0.00 H -HETATM 1113 H2 HOH A 371 31.994 44.176 18.485 1.00 0.00 H -HETATM 1114 O HOH A 372 9.697 9.895 40.272 1.00 0.00 O -HETATM 1115 H1 HOH A 372 10.205 10.406 40.902 1.00 0.00 H -HETATM 1116 H2 HOH A 372 9.225 9.257 40.804 1.00 0.00 H -HETATM 1117 O HOH A 373 3.047 40.160 6.152 1.00 0.00 O -HETATM 1118 H1 HOH A 373 2.366 39.717 6.658 1.00 0.00 H -HETATM 1119 H2 HOH A 373 3.864 39.924 6.588 1.00 0.00 H -HETATM 1120 O HOH A 374 21.380 20.488 37.974 1.00 0.00 O -HETATM 1121 H1 HOH A 374 22.267 20.803 37.798 1.00 0.00 H -HETATM 1122 H2 HOH A 374 21.468 19.944 38.754 1.00 0.00 H -HETATM 1123 O HOH A 375 5.568 19.556 6.381 1.00 0.00 O -HETATM 1124 H1 HOH A 375 5.392 19.131 5.541 1.00 0.00 H -HETATM 1125 H2 HOH A 375 4.864 19.259 6.954 1.00 0.00 H -HETATM 1126 O HOH A 376 41.623 1.526 22.627 1.00 0.00 O -HETATM 1127 H1 HOH A 376 42.304 1.797 23.243 1.00 0.00 H -HETATM 1128 H2 HOH A 376 40.817 1.897 22.979 1.00 0.00 H -HETATM 1129 O HOH A 377 47.604 10.840 41.987 1.00 0.00 O -HETATM 1130 H1 HOH A 377 47.962 10.232 41.340 1.00 0.00 H -HETATM 1131 H2 HOH A 377 46.656 10.764 41.891 1.00 0.00 H -HETATM 1132 O HOH A 378 15.395 23.610 10.410 1.00 0.00 O -HETATM 1133 H1 HOH A 378 15.488 24.261 9.714 1.00 0.00 H -HETATM 1134 H2 HOH A 378 14.538 23.215 10.259 1.00 0.00 H -HETATM 1135 O HOH A 379 26.709 10.386 48.674 1.00 0.00 O -HETATM 1136 H1 HOH A 379 25.822 10.643 48.422 1.00 0.00 H -HETATM 1137 H2 HOH A 379 26.614 10.021 49.552 1.00 0.00 H -HETATM 1138 O HOH A 380 41.528 31.120 38.785 1.00 0.00 O -HETATM 1139 H1 HOH A 380 41.358 30.545 38.040 1.00 0.00 H -HETATM 1140 H2 HOH A 380 42.322 30.770 39.185 1.00 0.00 H -HETATM 1141 O HOH A 381 34.781 14.154 47.936 1.00 0.00 O -HETATM 1142 H1 HOH A 381 35.675 14.493 47.895 1.00 0.00 H -HETATM 1143 H2 HOH A 381 34.397 14.578 48.701 1.00 0.00 H -HETATM 1144 O HOH A 382 20.049 7.606 37.012 1.00 0.00 O -HETATM 1145 H1 HOH A 382 20.324 6.821 37.486 1.00 0.00 H -HETATM 1146 H2 HOH A 382 20.836 7.907 36.563 1.00 0.00 H -HETATM 1147 O HOH A 383 39.898 5.803 22.446 1.00 0.00 O -HETATM 1148 H1 HOH A 383 39.939 5.138 21.759 1.00 0.00 H -HETATM 1149 H2 HOH A 383 40.032 6.632 21.989 1.00 0.00 H -HETATM 1150 O HOH A 384 14.548 1.529 22.861 1.00 0.00 O -HETATM 1151 H1 HOH A 384 14.651 1.399 21.919 1.00 0.00 H -HETATM 1152 H2 HOH A 384 14.437 0.649 23.216 1.00 0.00 H -HETATM 1153 O HOH A 385 32.834 27.195 6.141 1.00 0.00 O -HETATM 1154 H1 HOH A 385 32.026 27.244 6.652 1.00 0.00 H -HETATM 1155 H2 HOH A 385 32.542 27.100 5.236 1.00 0.00 H -HETATM 1156 O HOH A 386 32.644 19.748 36.820 1.00 0.00 O -HETATM 1157 H1 HOH A 386 33.165 19.436 37.560 1.00 0.00 H -HETATM 1158 H2 HOH A 386 31.828 20.056 37.211 1.00 0.00 H -HETATM 1159 O HOH A 387 45.633 27.292 35.369 1.00 0.00 O -HETATM 1160 H1 HOH A 387 46.415 27.271 35.921 1.00 0.00 H -HETATM 1161 H2 HOH A 387 45.023 27.861 35.835 1.00 0.00 H -HETATM 1162 O HOH A 388 21.952 11.312 49.083 1.00 0.00 O -HETATM 1163 H1 HOH A 388 22.699 10.772 49.344 1.00 0.00 H -HETATM 1164 H2 HOH A 388 21.547 11.577 49.906 1.00 0.00 H -HETATM 1165 O HOH A 389 7.951 8.438 6.246 1.00 0.00 O -HETATM 1166 H1 HOH A 389 8.426 9.064 6.793 1.00 0.00 H -HETATM 1167 H2 HOH A 389 7.028 8.631 6.404 1.00 0.00 H -HETATM 1168 O HOH A 390 0.708 49.805 8.993 1.00 0.00 O -HETATM 1169 H1 HOH A 390 0.167 49.941 9.771 1.00 0.00 H -HETATM 1170 H2 HOH A 390 1.355 49.154 9.259 1.00 0.00 H -HETATM 1171 O HOH A 391 43.692 17.357 6.955 1.00 0.00 O -HETATM 1172 H1 HOH A 391 43.360 16.785 7.647 1.00 0.00 H -HETATM 1173 H2 HOH A 391 43.359 18.225 7.178 1.00 0.00 H -HETATM 1174 O HOH A 392 5.320 2.407 42.237 1.00 0.00 O -HETATM 1175 H1 HOH A 392 4.861 2.599 43.055 1.00 0.00 H -HETATM 1176 H2 HOH A 392 6.247 2.446 42.465 1.00 0.00 H -HETATM 1177 O HOH A 393 34.082 11.187 12.480 1.00 0.00 O -HETATM 1178 H1 HOH A 393 33.747 11.783 13.150 1.00 0.00 H -HETATM 1179 H2 HOH A 393 33.892 10.313 12.817 1.00 0.00 H -HETATM 1180 O HOH A 394 37.721 0.797 36.590 1.00 0.00 O -HETATM 1181 H1 HOH A 394 38.463 0.689 35.994 1.00 0.00 H -HETATM 1182 H2 HOH A 394 37.163 0.040 36.421 1.00 0.00 H -HETATM 1183 O HOH A 395 4.154 43.336 3.063 1.00 0.00 O -HETATM 1184 H1 HOH A 395 4.059 42.673 2.379 1.00 0.00 H -HETATM 1185 H2 HOH A 395 3.577 44.047 2.792 1.00 0.00 H -HETATM 1186 O HOH A 396 28.037 32.725 44.787 1.00 0.00 O -HETATM 1187 H1 HOH A 396 27.667 32.485 45.637 1.00 0.00 H -HETATM 1188 H2 HOH A 396 27.441 33.388 44.443 1.00 0.00 H -HETATM 1189 O HOH A 397 4.134 33.571 41.198 1.00 0.00 O -HETATM 1190 H1 HOH A 397 3.951 33.884 42.084 1.00 0.00 H -HETATM 1191 H2 HOH A 397 3.273 33.432 40.808 1.00 0.00 H -HETATM 1192 O HOH A 398 4.473 11.037 3.766 1.00 0.00 O -HETATM 1193 H1 HOH A 398 4.581 11.108 4.715 1.00 0.00 H -HETATM 1194 H2 HOH A 398 4.800 10.165 3.551 1.00 0.00 H -HETATM 1195 O HOH A 399 26.641 9.590 14.746 1.00 0.00 O -HETATM 1196 H1 HOH A 399 26.826 10.246 15.418 1.00 0.00 H -HETATM 1197 H2 HOH A 399 25.811 9.198 15.013 1.00 0.00 H -HETATM 1198 O HOH A 400 29.377 1.097 13.778 1.00 0.00 O -HETATM 1199 H1 HOH A 400 30.291 1.223 13.522 1.00 0.00 H -HETATM 1200 H2 HOH A 400 29.395 1.068 14.733 1.00 0.00 H -HETATM 1201 O HOH A 401 0.865 28.865 21.101 1.00 0.00 O -HETATM 1202 H1 HOH A 401 1.157 28.618 20.223 1.00 0.00 H -HETATM 1203 H2 HOH A 401 0.008 28.452 21.196 1.00 0.00 H -HETATM 1204 O HOH A 402 49.681 10.041 0.155 1.00 0.00 O -HETATM 1205 H1 HOH A 402 49.978 10.893 0.476 1.00 0.00 H -HETATM 1206 H2 HOH A 402 49.988 9.417 0.810 1.00 0.00 H -HETATM 1207 O HOH A 403 7.167 18.402 7.399 1.00 0.00 O -HETATM 1208 H1 HOH A 403 7.746 17.874 6.848 1.00 0.00 H -HETATM 1209 H2 HOH A 403 6.713 17.767 7.950 1.00 0.00 H -HETATM 1210 O HOH A 404 38.182 14.723 35.098 1.00 0.00 O -HETATM 1211 H1 HOH A 404 37.645 15.221 34.481 1.00 0.00 H -HETATM 1212 H2 HOH A 404 39.073 14.803 34.763 1.00 0.00 H -HETATM 1213 O HOH A 405 6.049 23.764 30.633 1.00 0.00 O -HETATM 1214 H1 HOH A 405 6.459 23.545 29.796 1.00 0.00 H -HETATM 1215 H2 HOH A 405 5.389 24.419 30.414 1.00 0.00 H -HETATM 1216 O HOH A 406 49.439 35.728 26.656 1.00 0.00 O -HETATM 1217 H1 HOH A 406 48.623 35.967 27.096 1.00 0.00 H -HETATM 1218 H2 HOH A 406 49.557 34.800 26.853 1.00 0.00 H -HETATM 1219 O HOH A 407 30.139 19.937 22.581 1.00 0.00 O -HETATM 1220 H1 HOH A 407 31.009 19.967 22.980 1.00 0.00 H -HETATM 1221 H2 HOH A 407 29.878 20.853 22.501 1.00 0.00 H -HETATM 1222 O HOH A 408 34.622 1.037 45.961 1.00 0.00 O -HETATM 1223 H1 HOH A 408 34.118 1.451 45.260 1.00 0.00 H -HETATM 1224 H2 HOH A 408 35.452 1.510 45.973 1.00 0.00 H -HETATM 1225 O HOH A 409 22.426 2.852 26.734 1.00 0.00 O -HETATM 1226 H1 HOH A 409 21.907 3.011 25.945 1.00 0.00 H -HETATM 1227 H2 HOH A 409 23.321 3.069 26.481 1.00 0.00 H -HETATM 1228 O HOH A 410 48.907 1.615 6.596 1.00 0.00 O -HETATM 1229 H1 HOH A 410 47.988 1.858 6.481 1.00 0.00 H -HETATM 1230 H2 HOH A 410 49.144 1.174 5.782 1.00 0.00 H -HETATM 1231 O HOH A 411 28.491 6.421 21.953 1.00 0.00 O -HETATM 1232 H1 HOH A 411 29.126 6.954 21.475 1.00 0.00 H -HETATM 1233 H2 HOH A 411 28.969 6.103 22.717 1.00 0.00 H -HETATM 1234 O HOH A 412 37.650 29.237 24.398 1.00 0.00 O -HETATM 1235 H1 HOH A 412 37.392 29.751 23.633 1.00 0.00 H -HETATM 1236 H2 HOH A 412 36.966 29.404 25.043 1.00 0.00 H -HETATM 1237 O HOH A 413 21.676 24.183 9.455 1.00 0.00 O -HETATM 1238 H1 HOH A 413 21.985 25.042 9.165 1.00 0.00 H -HETATM 1239 H2 HOH A 413 21.901 23.591 8.739 1.00 0.00 H -HETATM 1240 O HOH A 414 9.909 41.396 14.845 1.00 0.00 O -HETATM 1241 H1 HOH A 414 9.393 41.283 14.046 1.00 0.00 H -HETATM 1242 H2 HOH A 414 9.945 42.341 14.977 1.00 0.00 H -HETATM 1243 O HOH A 415 25.375 33.094 45.314 1.00 0.00 O -HETATM 1244 H1 HOH A 415 24.943 33.004 44.465 1.00 0.00 H -HETATM 1245 H2 HOH A 415 25.427 34.036 45.461 1.00 0.00 H -HETATM 1246 O HOH A 416 36.467 12.408 47.503 1.00 0.00 O -HETATM 1247 H1 HOH A 416 36.119 11.605 47.890 1.00 0.00 H -HETATM 1248 H2 HOH A 416 36.328 12.303 46.563 1.00 0.00 H -HETATM 1249 O HOH A 417 2.777 20.956 34.398 1.00 0.00 O -HETATM 1250 H1 HOH A 417 3.309 21.630 33.976 1.00 0.00 H -HETATM 1251 H2 HOH A 417 2.347 21.405 35.123 1.00 0.00 H -HETATM 1252 O HOH A 418 18.044 11.418 8.355 1.00 0.00 O -HETATM 1253 H1 HOH A 418 17.738 11.419 7.447 1.00 0.00 H -HETATM 1254 H2 HOH A 418 18.895 10.985 8.322 1.00 0.00 H -HETATM 1255 O HOH A 419 23.820 7.700 12.839 1.00 0.00 O -HETATM 1256 H1 HOH A 419 22.939 7.416 13.083 1.00 0.00 H -HETATM 1257 H2 HOH A 419 24.195 8.048 13.646 1.00 0.00 H -HETATM 1258 O HOH A 420 32.094 44.104 46.364 1.00 0.00 O -HETATM 1259 H1 HOH A 420 32.304 44.599 47.156 1.00 0.00 H -HETATM 1260 H2 HOH A 420 31.207 43.781 46.508 1.00 0.00 H -HETATM 1261 O HOH A 421 37.792 7.072 0.865 1.00 0.00 O -HETATM 1262 H1 HOH A 421 38.616 7.200 0.394 1.00 0.00 H -HETATM 1263 H2 HOH A 421 37.442 6.252 0.521 1.00 0.00 H -HETATM 1264 O HOH A 422 26.776 38.527 38.523 1.00 0.00 O -HETATM 1265 H1 HOH A 422 26.216 39.082 37.979 1.00 0.00 H -HETATM 1266 H2 HOH A 422 27.648 38.620 38.145 1.00 0.00 H -HETATM 1267 O HOH A 423 7.105 1.238 38.971 1.00 0.00 O -HETATM 1268 H1 HOH A 423 6.443 1.893 38.752 1.00 0.00 H -HETATM 1269 H2 HOH A 423 6.873 0.474 38.446 1.00 0.00 H -HETATM 1270 O HOH A 424 42.793 17.860 40.315 1.00 0.00 O -HETATM 1271 H1 HOH A 424 43.312 18.382 40.927 1.00 0.00 H -HETATM 1272 H2 HOH A 424 41.909 17.872 40.678 1.00 0.00 H -HETATM 1273 O HOH A 425 37.140 7.710 40.839 1.00 0.00 O -HETATM 1274 H1 HOH A 425 37.799 8.345 40.559 1.00 0.00 H -HETATM 1275 H2 HOH A 425 37.347 7.536 41.756 1.00 0.00 H -HETATM 1276 O HOH A 426 1.389 11.119 46.678 1.00 0.00 O -HETATM 1277 H1 HOH A 426 2.216 11.528 46.421 1.00 0.00 H -HETATM 1278 H2 HOH A 426 1.154 10.565 45.936 1.00 0.00 H -HETATM 1279 O HOH A 427 2.955 26.475 11.324 1.00 0.00 O -HETATM 1280 H1 HOH A 427 3.275 26.080 10.512 1.00 0.00 H -HETATM 1281 H2 HOH A 427 3.586 26.205 11.989 1.00 0.00 H -HETATM 1282 O HOH A 428 46.081 42.777 6.507 1.00 0.00 O -HETATM 1283 H1 HOH A 428 45.489 42.708 5.758 1.00 0.00 H -HETATM 1284 H2 HOH A 428 45.562 43.202 7.187 1.00 0.00 H -HETATM 1285 O HOH A 429 25.597 21.744 2.830 1.00 0.00 O -HETATM 1286 H1 HOH A 429 25.313 21.463 3.700 1.00 0.00 H -HETATM 1287 H2 HOH A 429 26.466 22.117 2.968 1.00 0.00 H -HETATM 1288 O HOH A 430 23.734 13.642 37.415 1.00 0.00 O -HETATM 1289 H1 HOH A 430 23.873 13.599 38.361 1.00 0.00 H -HETATM 1290 H2 HOH A 430 24.604 13.788 37.049 1.00 0.00 H -HETATM 1291 O HOH A 431 9.066 32.045 4.261 1.00 0.00 O -HETATM 1292 H1 HOH A 431 8.734 32.765 4.797 1.00 0.00 H -HETATM 1293 H2 HOH A 431 8.535 32.069 3.467 1.00 0.00 H -HETATM 1294 O HOH A 432 37.143 5.609 23.264 1.00 0.00 O -HETATM 1295 H1 HOH A 432 37.213 5.201 22.401 1.00 0.00 H -HETATM 1296 H2 HOH A 432 37.067 4.876 23.872 1.00 0.00 H -HETATM 1297 O HOH A 433 33.589 34.991 21.106 1.00 0.00 O -HETATM 1298 H1 HOH A 433 33.084 34.827 21.902 1.00 0.00 H -HETATM 1299 H2 HOH A 433 34.253 34.304 21.095 1.00 0.00 H -HETATM 1300 O HOH A 434 6.524 48.156 13.237 1.00 0.00 O -HETATM 1301 H1 HOH A 434 6.347 48.989 12.800 1.00 0.00 H -HETATM 1302 H2 HOH A 434 7.284 48.329 13.790 1.00 0.00 H -HETATM 1303 O HOH A 435 48.983 34.572 42.208 1.00 0.00 O -HETATM 1304 H1 HOH A 435 48.106 34.455 41.841 1.00 0.00 H -HETATM 1305 H2 HOH A 435 48.939 34.166 43.072 1.00 0.00 H -HETATM 1306 O HOH A 436 39.666 25.951 42.669 1.00 0.00 O -HETATM 1307 H1 HOH A 436 38.840 26.401 42.491 1.00 0.00 H -HETATM 1308 H2 HOH A 436 40.208 26.128 41.902 1.00 0.00 H -HETATM 1309 O HOH A 437 6.177 34.201 48.799 1.00 0.00 O -HETATM 1310 H1 HOH A 437 5.582 34.593 48.160 1.00 0.00 H -HETATM 1311 H2 HOH A 437 7.016 34.630 48.643 1.00 0.00 H -HETATM 1312 O HOH A 438 30.861 26.831 19.978 1.00 0.00 O -HETATM 1313 H1 HOH A 438 31.187 26.154 19.385 1.00 0.00 H -HETATM 1314 H2 HOH A 438 29.912 26.813 19.867 1.00 0.00 H -HETATM 1315 O HOH A 439 43.541 22.772 33.716 1.00 0.00 O -HETATM 1316 H1 HOH A 439 42.778 23.341 33.822 1.00 0.00 H -HETATM 1317 H2 HOH A 439 43.334 21.992 34.227 1.00 0.00 H -HETATM 1318 O HOH A 440 33.318 15.176 42.636 1.00 0.00 O -HETATM 1319 H1 HOH A 440 34.072 14.595 42.537 1.00 0.00 H -HETATM 1320 H2 HOH A 440 32.869 15.135 41.794 1.00 0.00 H -HETATM 1321 O HOH A 441 10.458 48.320 2.173 1.00 0.00 O -HETATM 1322 H1 HOH A 441 9.650 47.808 2.144 1.00 0.00 H -HETATM 1323 H2 HOH A 441 10.252 49.065 2.735 1.00 0.00 H -HETATM 1324 O HOH A 442 10.861 38.472 14.912 1.00 0.00 O -HETATM 1325 H1 HOH A 442 11.506 38.336 14.218 1.00 0.00 H -HETATM 1326 H2 HOH A 442 10.111 37.939 14.654 1.00 0.00 H -HETATM 1327 O HOH A 443 5.232 31.138 48.330 1.00 0.00 O -HETATM 1328 H1 HOH A 443 5.559 31.028 47.437 1.00 0.00 H -HETATM 1329 H2 HOH A 443 5.846 30.649 48.875 1.00 0.00 H -HETATM 1330 O HOH A 444 19.833 42.686 38.232 1.00 0.00 O -HETATM 1331 H1 HOH A 444 19.703 43.430 38.820 1.00 0.00 H -HETATM 1332 H2 HOH A 444 19.334 41.974 38.630 1.00 0.00 H -HETATM 1333 O HOH A 445 15.179 41.690 46.677 1.00 0.00 O -HETATM 1334 H1 HOH A 445 15.342 42.307 45.963 1.00 0.00 H -HETATM 1335 H2 HOH A 445 14.576 41.047 46.308 1.00 0.00 H -HETATM 1336 O HOH A 446 40.714 25.294 30.915 1.00 0.00 O -HETATM 1337 H1 HOH A 446 41.370 24.855 30.373 1.00 0.00 H -HETATM 1338 H2 HOH A 446 40.902 26.226 30.815 1.00 0.00 H -HETATM 1339 O HOH A 447 18.569 25.722 26.988 1.00 0.00 O -HETATM 1340 H1 HOH A 447 19.158 24.969 27.034 1.00 0.00 H -HETATM 1341 H2 HOH A 447 18.452 25.881 26.053 1.00 0.00 H -HETATM 1342 O HOH A 448 43.175 14.613 16.264 1.00 0.00 O -HETATM 1343 H1 HOH A 448 43.431 15.394 16.755 1.00 0.00 H -HETATM 1344 H2 HOH A 448 43.630 14.692 15.428 1.00 0.00 H -HETATM 1345 O HOH A 449 45.570 14.573 11.790 1.00 0.00 O -HETATM 1346 H1 HOH A 449 44.998 15.257 11.444 1.00 0.00 H -HETATM 1347 H2 HOH A 449 45.121 13.755 11.585 1.00 0.00 H -HETATM 1348 O HOH A 450 24.943 3.463 28.892 1.00 0.00 O -HETATM 1349 H1 HOH A 450 24.906 2.557 29.198 1.00 0.00 H -HETATM 1350 H2 HOH A 450 25.442 3.925 29.563 1.00 0.00 H -HETATM 1351 O HOH A 451 45.393 24.068 44.295 1.00 0.00 O -HETATM 1352 H1 HOH A 451 45.123 23.319 43.762 1.00 0.00 H -HETATM 1353 H2 HOH A 451 45.572 24.762 43.664 1.00 0.00 H -HETATM 1354 O HOH A 452 42.067 47.174 12.223 1.00 0.00 O -HETATM 1355 H1 HOH A 452 42.611 46.535 11.761 1.00 0.00 H -HETATM 1356 H2 HOH A 452 42.620 47.949 12.302 1.00 0.00 H -HETATM 1357 O HOH A 453 28.110 13.583 21.096 1.00 0.00 O -HETATM 1358 H1 HOH A 453 28.029 12.979 20.358 1.00 0.00 H -HETATM 1359 H2 HOH A 453 28.856 13.256 21.595 1.00 0.00 H -HETATM 1360 O HOH A 454 3.600 15.127 47.181 1.00 0.00 O -HETATM 1361 H1 HOH A 454 3.440 14.648 47.995 1.00 0.00 H -HETATM 1362 H2 HOH A 454 4.416 15.600 47.335 1.00 0.00 H -HETATM 1363 O HOH A 455 7.303 47.726 16.231 1.00 0.00 O -HETATM 1364 H1 HOH A 455 6.400 48.013 16.098 1.00 0.00 H -HETATM 1365 H2 HOH A 455 7.739 48.475 16.633 1.00 0.00 H -HETATM 1366 O HOH A 456 20.535 48.278 45.797 1.00 0.00 O -HETATM 1367 H1 HOH A 456 20.203 49.176 45.821 1.00 0.00 H -HETATM 1368 H2 HOH A 456 20.490 48.028 44.876 1.00 0.00 H -HETATM 1369 O HOH A 457 11.327 46.165 10.474 1.00 0.00 O -HETATM 1370 H1 HOH A 457 11.611 46.023 11.377 1.00 0.00 H -HETATM 1371 H2 HOH A 457 11.991 46.741 10.100 1.00 0.00 H -HETATM 1372 O HOH A 458 8.074 40.274 19.515 1.00 0.00 O -HETATM 1373 H1 HOH A 458 7.608 39.440 19.447 1.00 0.00 H -HETATM 1374 H2 HOH A 458 8.116 40.452 20.453 1.00 0.00 H -HETATM 1375 O HOH A 459 20.592 26.488 30.111 1.00 0.00 O -HETATM 1376 H1 HOH A 459 20.195 27.329 30.338 1.00 0.00 H -HETATM 1377 H2 HOH A 459 19.955 26.066 29.538 1.00 0.00 H -HETATM 1378 O HOH A 460 7.357 10.997 34.868 1.00 0.00 O -HETATM 1379 H1 HOH A 460 6.524 11.319 35.211 1.00 0.00 H -HETATM 1380 H2 HOH A 460 7.480 10.149 35.290 1.00 0.00 H -HETATM 1381 O HOH A 461 24.196 37.331 2.275 1.00 0.00 O -HETATM 1382 H1 HOH A 461 24.287 36.415 2.540 1.00 0.00 H -HETATM 1383 H2 HOH A 461 24.734 37.409 1.489 1.00 0.00 H -HETATM 1384 O HOH A 462 12.198 32.956 21.617 1.00 0.00 O -HETATM 1385 H1 HOH A 462 12.545 32.077 21.468 1.00 0.00 H -HETATM 1386 H2 HOH A 462 11.956 33.271 20.748 1.00 0.00 H -HETATM 1387 O HOH A 463 6.819 11.167 39.327 1.00 0.00 O -HETATM 1388 H1 HOH A 463 6.195 11.892 39.292 1.00 0.00 H -HETATM 1389 H2 HOH A 463 6.402 10.515 39.887 1.00 0.00 H -HETATM 1390 O HOH A 464 1.800 36.337 2.966 1.00 0.00 O -HETATM 1391 H1 HOH A 464 0.867 36.143 2.869 1.00 0.00 H -HETATM 1392 H2 HOH A 464 2.191 36.060 2.139 1.00 0.00 H -HETATM 1393 O HOH A 465 40.353 2.300 37.792 1.00 0.00 O -HETATM 1394 H1 HOH A 465 39.799 3.078 37.860 1.00 0.00 H -HETATM 1395 H2 HOH A 465 40.826 2.267 38.622 1.00 0.00 H -HETATM 1396 O HOH A 466 10.399 46.720 37.359 1.00 0.00 O -HETATM 1397 H1 HOH A 466 10.648 47.066 38.217 1.00 0.00 H -HETATM 1398 H2 HOH A 466 11.207 46.730 36.851 1.00 0.00 H -HETATM 1399 O HOH A 467 17.384 19.886 49.152 1.00 0.00 O -HETATM 1400 H1 HOH A 467 16.689 19.344 48.778 1.00 0.00 H -HETATM 1401 H2 HOH A 467 17.571 19.487 50.000 1.00 0.00 H -HETATM 1402 O HOH A 468 16.739 47.936 49.202 1.00 0.00 O -HETATM 1403 H1 HOH A 468 16.293 48.750 49.437 1.00 0.00 H -HETATM 1404 H2 HOH A 468 16.054 47.270 49.226 1.00 0.00 H -HETATM 1405 O HOH A 469 18.046 13.611 6.777 1.00 0.00 O -HETATM 1406 H1 HOH A 469 18.211 14.135 5.992 1.00 0.00 H -HETATM 1407 H2 HOH A 469 17.635 14.218 7.390 1.00 0.00 H -HETATM 1408 O HOH A 470 34.896 42.873 24.352 1.00 0.00 O -HETATM 1409 H1 HOH A 470 35.281 42.080 24.725 1.00 0.00 H -HETATM 1410 H2 HOH A 470 34.518 43.333 25.099 1.00 0.00 H -HETATM 1411 O HOH A 471 34.529 47.055 40.110 1.00 0.00 O -HETATM 1412 H1 HOH A 471 34.559 46.363 40.772 1.00 0.00 H -HETATM 1413 H2 HOH A 471 33.714 47.522 40.286 1.00 0.00 H -HETATM 1414 O HOH A 472 48.296 44.341 13.000 1.00 0.00 O -HETATM 1415 H1 HOH A 472 48.074 44.017 12.126 1.00 0.00 H -HETATM 1416 H2 HOH A 472 48.568 45.246 12.860 1.00 0.00 H -HETATM 1417 O HOH A 473 42.828 37.819 12.516 1.00 0.00 O -HETATM 1418 H1 HOH A 473 42.698 38.568 13.098 1.00 0.00 H -HETATM 1419 H2 HOH A 473 42.218 37.157 12.836 1.00 0.00 H -HETATM 1420 O HOH A 474 26.864 15.352 38.715 1.00 0.00 O -HETATM 1421 H1 HOH A 474 26.539 14.512 39.039 1.00 0.00 H -HETATM 1422 H2 HOH A 474 26.401 15.487 37.890 1.00 0.00 H -HETATM 1423 O HOH A 475 35.284 36.306 49.313 1.00 0.00 O -HETATM 1424 H1 HOH A 475 35.238 37.025 48.683 1.00 0.00 H -HETATM 1425 H2 HOH A 475 35.896 36.608 49.981 1.00 0.00 H -HETATM 1426 O HOH A 476 3.377 13.450 30.180 1.00 0.00 O -HETATM 1427 H1 HOH A 476 2.601 13.560 29.630 1.00 0.00 H -HETATM 1428 H2 HOH A 476 4.102 13.759 29.640 1.00 0.00 H -HETATM 1429 O HOH A 477 39.947 15.283 17.128 1.00 0.00 O -HETATM 1430 H1 HOH A 477 39.555 14.501 16.740 1.00 0.00 H -HETATM 1431 H2 HOH A 477 39.234 15.919 17.163 1.00 0.00 H -HETATM 1432 O HOH A 478 38.030 11.041 18.215 1.00 0.00 O -HETATM 1433 H1 HOH A 478 38.094 11.767 17.594 1.00 0.00 H -HETATM 1434 H2 HOH A 478 38.604 10.366 17.858 1.00 0.00 H -HETATM 1435 O HOH A 479 36.495 47.555 15.670 1.00 0.00 O -HETATM 1436 H1 HOH A 479 36.560 47.554 14.715 1.00 0.00 H -HETATM 1437 H2 HOH A 479 37.117 46.888 15.955 1.00 0.00 H -HETATM 1438 O HOH A 480 12.083 20.199 16.643 1.00 0.00 O -HETATM 1439 H1 HOH A 480 11.576 19.391 16.734 1.00 0.00 H -HETATM 1440 H2 HOH A 480 12.957 19.972 16.955 1.00 0.00 H -HETATM 1441 O HOH A 481 17.977 37.766 37.247 1.00 0.00 O -HETATM 1442 H1 HOH A 481 17.134 37.366 37.460 1.00 0.00 H -HETATM 1443 H2 HOH A 481 17.773 38.422 36.584 1.00 0.00 H -HETATM 1444 O HOH A 482 28.319 48.616 31.439 1.00 0.00 O -HETATM 1445 H1 HOH A 482 29.092 49.174 31.350 1.00 0.00 H -HETATM 1446 H2 HOH A 482 28.583 47.935 32.055 1.00 0.00 H -HETATM 1447 O HOH A 483 36.826 16.481 7.807 1.00 0.00 O -HETATM 1448 H1 HOH A 483 37.411 16.667 8.542 1.00 0.00 H -HETATM 1449 H2 HOH A 483 35.973 16.807 8.089 1.00 0.00 H -HETATM 1450 O HOH A 484 4.694 5.743 33.621 1.00 0.00 O -HETATM 1451 H1 HOH A 484 3.990 6.033 33.040 1.00 0.00 H -HETATM 1452 H2 HOH A 484 4.937 6.525 34.114 1.00 0.00 H -HETATM 1453 O HOH A 485 46.778 15.439 31.782 1.00 0.00 O -HETATM 1454 H1 HOH A 485 47.699 15.384 31.527 1.00 0.00 H -HETATM 1455 H2 HOH A 485 46.671 16.330 32.110 1.00 0.00 H -HETATM 1456 O HOH A 486 48.080 32.670 25.129 1.00 0.00 O -HETATM 1457 H1 HOH A 486 47.698 32.290 25.921 1.00 0.00 H -HETATM 1458 H2 HOH A 486 48.659 33.360 25.448 1.00 0.00 H -HETATM 1459 O HOH A 487 25.928 38.356 35.138 1.00 0.00 O -HETATM 1460 H1 HOH A 487 25.343 37.720 35.550 1.00 0.00 H -HETATM 1461 H2 HOH A 487 26.765 37.902 35.063 1.00 0.00 H -HETATM 1462 O HOH A 488 14.267 4.109 10.382 1.00 0.00 O -HETATM 1463 H1 HOH A 488 13.877 4.087 11.256 1.00 0.00 H -HETATM 1464 H2 HOH A 488 15.142 3.743 10.499 1.00 0.00 H -HETATM 1465 O HOH A 489 48.095 32.187 48.677 1.00 0.00 O -HETATM 1466 H1 HOH A 489 48.087 33.137 48.555 1.00 0.00 H -HETATM 1467 H2 HOH A 489 47.456 32.027 49.368 1.00 0.00 H -HETATM 1468 O HOH A 490 44.464 28.578 31.333 1.00 0.00 O -HETATM 1469 H1 HOH A 490 45.387 28.777 31.177 1.00 0.00 H -HETATM 1470 H2 HOH A 490 44.335 28.740 32.265 1.00 0.00 H -HETATM 1471 O HOH A 491 40.751 24.429 48.375 1.00 0.00 O -HETATM 1472 H1 HOH A 491 41.117 24.988 47.690 1.00 0.00 H -HETATM 1473 H2 HOH A 491 41.316 23.659 48.388 1.00 0.00 H -HETATM 1474 O HOH A 492 18.874 18.615 10.465 1.00 0.00 O -HETATM 1475 H1 HOH A 492 18.780 19.540 10.691 1.00 0.00 H -HETATM 1476 H2 HOH A 492 19.652 18.579 9.912 1.00 0.00 H -HETATM 1477 O HOH A 493 15.185 26.412 8.602 1.00 0.00 O -HETATM 1478 H1 HOH A 493 15.647 25.751 8.085 1.00 0.00 H -HETATM 1479 H2 HOH A 493 14.289 26.087 8.666 1.00 0.00 H -HETATM 1480 O HOH A 494 5.260 4.821 29.279 1.00 0.00 O -HETATM 1481 H1 HOH A 494 4.570 4.188 29.083 1.00 0.00 H -HETATM 1482 H2 HOH A 494 4.814 5.529 29.740 1.00 0.00 H -HETATM 1483 O HOH A 495 35.061 36.965 32.492 1.00 0.00 O -HETATM 1484 H1 HOH A 495 34.111 36.976 32.377 1.00 0.00 H -HETATM 1485 H2 HOH A 495 35.405 37.377 31.702 1.00 0.00 H -HETATM 1486 O HOH A 496 41.508 20.141 44.880 1.00 0.00 O -HETATM 1487 H1 HOH A 496 40.984 20.922 45.060 1.00 0.00 H -HETATM 1488 H2 HOH A 496 40.869 19.473 44.635 1.00 0.00 H -HETATM 1489 O HOH A 497 42.463 29.320 29.895 1.00 0.00 O -HETATM 1490 H1 HOH A 497 41.952 29.553 30.670 1.00 0.00 H -HETATM 1491 H2 HOH A 497 43.246 29.866 29.949 1.00 0.00 H -HETATM 1492 O HOH A 498 17.473 42.760 4.730 1.00 0.00 O -HETATM 1493 H1 HOH A 498 17.936 42.588 5.550 1.00 0.00 H -HETATM 1494 H2 HOH A 498 17.589 41.964 4.215 1.00 0.00 H -HETATM 1495 O HOH A 499 11.106 27.378 17.855 1.00 0.00 O -HETATM 1496 H1 HOH A 499 10.893 26.652 18.441 1.00 0.00 H -HETATM 1497 H2 HOH A 499 12.040 27.281 17.680 1.00 0.00 H -HETATM 1498 O HOH A 500 44.361 14.106 20.734 1.00 0.00 O -HETATM 1499 H1 HOH A 500 44.760 13.767 21.535 1.00 0.00 H -HETATM 1500 H2 HOH A 500 44.643 15.018 20.690 1.00 0.00 H -HETATM 1501 O HOH A 501 27.426 10.055 38.622 1.00 0.00 O -HETATM 1502 H1 HOH A 501 28.069 9.627 39.188 1.00 0.00 H -HETATM 1503 H2 HOH A 501 27.192 10.857 39.085 1.00 0.00 H -HETATM 1504 O HOH A 502 47.519 34.346 39.568 1.00 0.00 O -HETATM 1505 H1 HOH A 502 47.788 33.460 39.324 1.00 0.00 H -HETATM 1506 H2 HOH A 502 48.315 34.869 39.493 1.00 0.00 H -HETATM 1507 O HOH A 503 30.931 18.586 39.356 1.00 0.00 O -HETATM 1508 H1 HOH A 503 30.783 17.755 39.808 1.00 0.00 H -HETATM 1509 H2 HOH A 503 31.777 18.890 39.680 1.00 0.00 H -HETATM 1510 O HOH A 504 23.878 25.866 19.617 1.00 0.00 O -HETATM 1511 H1 HOH A 504 23.196 25.212 19.461 1.00 0.00 H -HETATM 1512 H2 HOH A 504 24.163 26.131 18.745 1.00 0.00 H -HETATM 1513 O HOH A 505 39.871 38.648 26.547 1.00 0.00 O -HETATM 1514 H1 HOH A 505 39.882 38.421 27.477 1.00 0.00 H -HETATM 1515 H2 HOH A 505 39.371 37.947 26.134 1.00 0.00 H -HETATM 1516 O HOH A 506 2.525 22.786 11.397 1.00 0.00 O -HETATM 1517 H1 HOH A 506 1.801 22.159 11.390 1.00 0.00 H -HETATM 1518 H2 HOH A 506 3.023 22.571 12.183 1.00 0.00 H -HETATM 1519 O HOH A 507 26.265 0.495 11.192 1.00 0.00 O -HETATM 1520 H1 HOH A 507 27.089 0.859 10.869 1.00 0.00 H -HETATM 1521 H2 HOH A 507 26.099 0.960 12.010 1.00 0.00 H -HETATM 1522 O HOH A 508 29.412 10.031 27.915 1.00 0.00 O -HETATM 1523 H1 HOH A 508 29.870 9.396 28.466 1.00 0.00 H -HETATM 1524 H2 HOH A 508 29.296 10.797 28.473 1.00 0.00 H -HETATM 1525 O HOH A 509 27.565 36.541 49.230 1.00 0.00 O -HETATM 1526 H1 HOH A 509 26.842 36.445 48.610 1.00 0.00 H -HETATM 1527 H2 HOH A 509 28.019 37.334 48.952 1.00 0.00 H -HETATM 1528 O HOH A 510 15.032 23.020 16.730 1.00 0.00 O -HETATM 1529 H1 HOH A 510 15.150 22.883 15.790 1.00 0.00 H -HETATM 1530 H2 HOH A 510 15.906 22.916 17.101 1.00 0.00 H -HETATM 1531 O HOH A 511 25.643 19.306 49.519 1.00 0.00 O -HETATM 1532 H1 HOH A 511 24.760 19.588 49.280 1.00 0.00 H -HETATM 1533 H2 HOH A 511 26.161 20.109 49.521 1.00 0.00 H -HETATM 1534 O HOH A 512 46.632 48.940 43.952 1.00 0.00 O -HETATM 1535 H1 HOH A 512 47.483 49.024 44.382 1.00 0.00 H -HETATM 1536 H2 HOH A 512 46.037 48.667 44.647 1.00 0.00 H -HETATM 1537 O HOH A 513 47.703 6.880 5.152 1.00 0.00 O -HETATM 1538 H1 HOH A 513 47.861 7.671 4.637 1.00 0.00 H -HETATM 1539 H2 HOH A 513 47.455 7.200 6.017 1.00 0.00 H -HETATM 1540 O HOH A 514 12.649 30.012 6.208 1.00 0.00 O -HETATM 1541 H1 HOH A 514 12.399 30.259 5.317 1.00 0.00 H -HETATM 1542 H2 HOH A 514 13.313 29.335 6.093 1.00 0.00 H -HETATM 1543 O HOH A 515 49.481 8.202 37.122 1.00 0.00 O -HETATM 1544 H1 HOH A 515 48.690 8.234 37.659 1.00 0.00 H -HETATM 1545 H2 HOH A 515 49.386 7.409 36.598 1.00 0.00 H -HETATM 1546 O HOH A 516 16.386 22.189 25.509 1.00 0.00 O -HETATM 1547 H1 HOH A 516 15.892 22.099 24.694 1.00 0.00 H -HETATM 1548 H2 HOH A 516 16.968 22.932 25.359 1.00 0.00 H -HETATM 1549 O HOH A 517 1.631 25.599 7.151 1.00 0.00 O -HETATM 1550 H1 HOH A 517 1.952 26.081 7.913 1.00 0.00 H -HETATM 1551 H2 HOH A 517 0.705 25.829 7.092 1.00 0.00 H -HETATM 1552 O HOH A 518 36.235 2.868 49.140 1.00 0.00 O -HETATM 1553 H1 HOH A 518 36.476 2.506 48.287 1.00 0.00 H -HETATM 1554 H2 HOH A 518 36.705 2.328 49.773 1.00 0.00 H -HETATM 1555 O HOH A 519 23.796 49.303 47.160 1.00 0.00 O -HETATM 1556 H1 HOH A 519 23.141 49.053 46.509 1.00 0.00 H -HETATM 1557 H2 HOH A 519 24.467 48.626 47.101 1.00 0.00 H -HETATM 1558 O HOH A 520 27.031 24.532 37.815 1.00 0.00 O -HETATM 1559 H1 HOH A 520 27.707 23.914 38.093 1.00 0.00 H -HETATM 1560 H2 HOH A 520 26.842 25.052 38.594 1.00 0.00 H -HETATM 1561 O HOH A 521 48.751 8.880 26.574 1.00 0.00 O -HETATM 1562 H1 HOH A 521 48.200 8.331 27.132 1.00 0.00 H -HETATM 1563 H2 HOH A 521 49.641 8.724 26.885 1.00 0.00 H -HETATM 1564 O HOH A 522 19.578 8.146 48.942 1.00 0.00 O -HETATM 1565 H1 HOH A 522 18.764 7.856 48.529 1.00 0.00 H -HETATM 1566 H2 HOH A 522 19.597 7.694 49.783 1.00 0.00 H -HETATM 1567 O HOH A 523 7.232 26.060 32.592 1.00 0.00 O -HETATM 1568 H1 HOH A 523 6.740 26.815 32.269 1.00 0.00 H -HETATM 1569 H2 HOH A 523 8.023 26.041 32.057 1.00 0.00 H -HETATM 1570 O HOH A 524 17.209 30.207 35.001 1.00 0.00 O -HETATM 1571 H1 HOH A 524 16.965 29.575 34.324 1.00 0.00 H -HETATM 1572 H2 HOH A 524 16.845 31.037 34.700 1.00 0.00 H -HETATM 1573 O HOH A 525 15.520 19.130 32.296 1.00 0.00 O -HETATM 1574 H1 HOH A 525 15.270 18.214 32.418 1.00 0.00 H -HETATM 1575 H2 HOH A 525 14.712 19.567 32.029 1.00 0.00 H -HETATM 1576 O HOH A 526 46.572 8.042 10.289 1.00 0.00 O -HETATM 1577 H1 HOH A 526 45.926 7.594 10.835 1.00 0.00 H -HETATM 1578 H2 HOH A 526 47.400 7.928 10.751 1.00 0.00 H -HETATM 1579 O HOH A 527 14.418 37.884 23.735 1.00 0.00 O -HETATM 1580 H1 HOH A 527 15.196 37.785 23.186 1.00 0.00 H -HETATM 1581 H2 HOH A 527 13.787 37.264 23.373 1.00 0.00 H -HETATM 1582 O HOH A 528 34.289 28.455 35.266 1.00 0.00 O -HETATM 1583 H1 HOH A 528 33.676 28.671 34.563 1.00 0.00 H -HETATM 1584 H2 HOH A 528 34.887 29.200 35.302 1.00 0.00 H -HETATM 1585 O HOH A 529 46.310 43.810 25.371 1.00 0.00 O -HETATM 1586 H1 HOH A 529 46.307 42.997 25.876 1.00 0.00 H -HETATM 1587 H2 HOH A 529 46.826 44.419 25.896 1.00 0.00 H -HETATM 1588 O HOH A 530 38.007 24.927 25.992 1.00 0.00 O -HETATM 1589 H1 HOH A 530 37.875 24.330 26.729 1.00 0.00 H -HETATM 1590 H2 HOH A 530 38.402 24.386 25.311 1.00 0.00 H -HETATM 1591 O HOH A 531 21.815 2.746 10.328 1.00 0.00 O -HETATM 1592 H1 HOH A 531 22.183 3.594 10.081 1.00 0.00 H -HETATM 1593 H2 HOH A 531 22.387 2.104 9.912 1.00 0.00 H -HETATM 1594 O HOH A 532 8.470 11.543 19.150 1.00 0.00 O -HETATM 1595 H1 HOH A 532 8.066 12.211 18.596 1.00 0.00 H -HETATM 1596 H2 HOH A 532 8.630 11.984 19.982 1.00 0.00 H -HETATM 1597 O HOH A 533 27.525 48.703 13.406 1.00 0.00 O -HETATM 1598 H1 HOH A 533 27.694 48.021 12.755 1.00 0.00 H -HETATM 1599 H2 HOH A 533 26.728 49.134 13.102 1.00 0.00 H -HETATM 1600 O HOH A 534 19.304 47.863 36.253 1.00 0.00 O -HETATM 1601 H1 HOH A 534 18.814 48.182 37.011 1.00 0.00 H -HETATM 1602 H2 HOH A 534 19.778 47.099 36.576 1.00 0.00 H -HETATM 1603 O HOH A 535 33.396 17.973 14.741 1.00 0.00 O -HETATM 1604 H1 HOH A 535 32.909 17.425 15.357 1.00 0.00 H -HETATM 1605 H2 HOH A 535 34.286 17.994 15.089 1.00 0.00 H -HETATM 1606 O HOH A 536 35.374 11.470 24.509 1.00 0.00 O -HETATM 1607 H1 HOH A 536 35.444 12.162 23.851 1.00 0.00 H -HETATM 1608 H2 HOH A 536 35.902 10.753 24.162 1.00 0.00 H -HETATM 1609 O HOH A 537 27.407 5.500 25.103 1.00 0.00 O -HETATM 1610 H1 HOH A 537 27.254 4.830 25.770 1.00 0.00 H -HETATM 1611 H2 HOH A 537 26.721 5.356 24.454 1.00 0.00 H -HETATM 1612 O HOH A 538 5.351 10.300 37.036 1.00 0.00 O -HETATM 1613 H1 HOH A 538 5.417 9.587 36.399 1.00 0.00 H -HETATM 1614 H2 HOH A 538 6.249 10.451 37.324 1.00 0.00 H -HETATM 1615 O HOH A 539 11.580 23.912 15.061 1.00 0.00 O -HETATM 1616 H1 HOH A 539 12.501 23.686 14.930 1.00 0.00 H -HETATM 1617 H2 HOH A 539 11.145 23.626 14.260 1.00 0.00 H -HETATM 1618 O HOH A 540 41.960 45.600 26.996 1.00 0.00 O -HETATM 1619 H1 HOH A 540 42.001 45.011 27.750 1.00 0.00 H -HETATM 1620 H2 HOH A 540 42.410 46.392 27.284 1.00 0.00 H -HETATM 1621 O HOH A 541 36.762 23.907 4.884 1.00 0.00 O -HETATM 1622 H1 HOH A 541 37.088 24.706 4.469 1.00 0.00 H -HETATM 1623 H2 HOH A 541 36.984 23.209 4.270 1.00 0.00 H -HETATM 1624 O HOH A 542 40.034 26.210 19.078 1.00 0.00 O -HETATM 1625 H1 HOH A 542 39.693 26.652 19.856 1.00 0.00 H -HETATM 1626 H2 HOH A 542 39.769 25.298 19.184 1.00 0.00 H -HETATM 1627 O HOH A 543 1.577 13.191 3.938 1.00 0.00 O -HETATM 1628 H1 HOH A 543 1.678 12.615 4.696 1.00 0.00 H -HETATM 1629 H2 HOH A 543 2.219 12.873 3.306 1.00 0.00 H -HETATM 1630 O HOH A 544 20.060 34.350 40.852 1.00 0.00 O -HETATM 1631 H1 HOH A 544 20.837 34.324 40.294 1.00 0.00 H -HETATM 1632 H2 HOH A 544 19.984 33.465 41.203 1.00 0.00 H -HETATM 1633 O HOH A 545 34.452 35.570 46.826 1.00 0.00 O -HETATM 1634 H1 HOH A 545 35.164 35.305 46.243 1.00 0.00 H -HETATM 1635 H2 HOH A 545 34.317 36.497 46.637 1.00 0.00 H -HETATM 1636 O HOH A 546 30.617 16.672 6.401 1.00 0.00 O -HETATM 1637 H1 HOH A 546 31.413 16.396 6.857 1.00 0.00 H -HETATM 1638 H2 HOH A 546 29.909 16.481 7.014 1.00 0.00 H -HETATM 1639 O HOH A 547 21.890 18.131 41.175 1.00 0.00 O -HETATM 1640 H1 HOH A 547 22.698 18.462 40.783 1.00 0.00 H -HETATM 1641 H2 HOH A 547 21.828 17.226 40.875 1.00 0.00 H -HETATM 1642 O HOH A 548 43.505 20.626 23.140 1.00 0.00 O -HETATM 1643 H1 HOH A 548 44.065 20.411 23.886 1.00 0.00 H -HETATM 1644 H2 HOH A 548 42.752 21.071 23.524 1.00 0.00 H -HETATM 1645 O HOH A 549 14.248 13.060 36.450 1.00 0.00 O -HETATM 1646 H1 HOH A 549 13.312 13.159 36.271 1.00 0.00 H -HETATM 1647 H2 HOH A 549 14.396 13.563 37.248 1.00 0.00 H -HETATM 1648 O HOH A 550 24.863 26.470 36.096 1.00 0.00 O -HETATM 1649 H1 HOH A 550 25.017 26.683 35.175 1.00 0.00 H -HETATM 1650 H2 HOH A 550 25.012 27.290 36.562 1.00 0.00 H -HETATM 1651 O HOH A 551 2.088 0.360 40.052 1.00 0.00 O -HETATM 1652 H1 HOH A 551 2.295 1.293 40.118 1.00 0.00 H -HETATM 1653 H2 HOH A 551 1.285 0.254 40.558 1.00 0.00 H -HETATM 1654 O HOH A 552 35.031 47.576 2.077 1.00 0.00 O -HETATM 1655 H1 HOH A 552 35.049 48.282 2.723 1.00 0.00 H -HETATM 1656 H2 HOH A 552 34.725 47.991 1.273 1.00 0.00 H -HETATM 1657 O HOH A 553 34.797 8.018 41.883 1.00 0.00 O -HETATM 1658 H1 HOH A 553 34.981 7.137 42.210 1.00 0.00 H -HETATM 1659 H2 HOH A 553 35.339 8.593 42.419 1.00 0.00 H -HETATM 1660 O HOH A 554 13.556 49.406 46.503 1.00 0.00 O -HETATM 1661 H1 HOH A 554 13.739 49.990 47.239 1.00 0.00 H -HETATM 1662 H2 HOH A 554 13.436 48.546 46.900 1.00 0.00 H -HETATM 1663 O HOH A 555 31.734 27.608 17.331 1.00 0.00 O -HETATM 1664 H1 HOH A 555 31.145 28.231 17.758 1.00 0.00 H -HETATM 1665 H2 HOH A 555 32.495 27.561 17.906 1.00 0.00 H -HETATM 1666 O HOH A 556 36.703 8.971 0.580 1.00 0.00 O -HETATM 1667 H1 HOH A 556 36.997 9.111 1.480 1.00 0.00 H -HETATM 1668 H2 HOH A 556 36.010 9.615 0.450 1.00 0.00 H -HETATM 1669 O HOH A 557 16.016 2.974 35.133 1.00 0.00 O -HETATM 1670 H1 HOH A 557 15.156 2.555 35.175 1.00 0.00 H -HETATM 1671 H2 HOH A 557 16.336 2.958 36.033 1.00 0.00 H -HETATM 1672 O HOH A 558 5.451 47.956 47.185 1.00 0.00 O -HETATM 1673 H1 HOH A 558 6.083 48.525 47.624 1.00 0.00 H -HETATM 1674 H2 HOH A 558 5.771 47.070 47.344 1.00 0.00 H -HETATM 1675 O HOH A 559 46.884 21.142 45.143 1.00 0.00 O -HETATM 1676 H1 HOH A 559 46.210 21.338 45.794 1.00 0.00 H -HETATM 1677 H2 HOH A 559 47.087 20.218 45.276 1.00 0.00 H -HETATM 1678 O HOH A 560 16.303 3.797 28.424 1.00 0.00 O -HETATM 1679 H1 HOH A 560 16.250 2.872 28.182 1.00 0.00 H -HETATM 1680 H2 HOH A 560 15.478 4.173 28.124 1.00 0.00 H -HETATM 1681 O HOH A 561 47.817 44.437 31.582 1.00 0.00 O -HETATM 1682 H1 HOH A 561 47.378 44.774 30.801 1.00 0.00 H -HETATM 1683 H2 HOH A 561 47.473 44.966 32.299 1.00 0.00 H -HETATM 1684 O HOH A 562 22.572 28.955 36.144 1.00 0.00 O -HETATM 1685 H1 HOH A 562 22.134 28.373 35.523 1.00 0.00 H -HETATM 1686 H2 HOH A 562 22.725 29.760 35.654 1.00 0.00 H -HETATM 1687 O HOH A 563 21.559 40.084 12.898 1.00 0.00 O -HETATM 1688 H1 HOH A 563 20.654 40.355 13.054 1.00 0.00 H -HETATM 1689 H2 HOH A 563 21.542 39.665 12.040 1.00 0.00 H -HETATM 1690 O HOH A 564 1.442 6.421 36.640 1.00 0.00 O -HETATM 1691 H1 HOH A 564 0.888 6.807 37.319 1.00 0.00 H -HETATM 1692 H2 HOH A 564 2.298 6.323 37.054 1.00 0.00 H -HETATM 1693 O HOH A 565 35.721 8.418 25.135 1.00 0.00 O -HETATM 1694 H1 HOH A 565 35.698 8.317 26.087 1.00 0.00 H -HETATM 1695 H2 HOH A 565 35.756 7.524 24.798 1.00 0.00 H -HETATM 1696 O HOH A 566 14.775 25.584 28.840 1.00 0.00 O -HETATM 1697 H1 HOH A 566 14.141 24.869 28.783 1.00 0.00 H -HETATM 1698 H2 HOH A 566 14.285 26.313 29.216 1.00 0.00 H -HETATM 1699 O HOH A 567 0.967 28.846 5.906 1.00 0.00 O -HETATM 1700 H1 HOH A 567 1.828 29.211 6.108 1.00 0.00 H -HETATM 1701 H2 HOH A 567 0.948 28.005 6.360 1.00 0.00 H -HETATM 1702 O HOH A 568 36.652 32.042 10.649 1.00 0.00 O -HETATM 1703 H1 HOH A 568 35.720 31.904 10.478 1.00 0.00 H -HETATM 1704 H2 HOH A 568 36.949 32.597 9.931 1.00 0.00 H -HETATM 1705 O HOH A 569 25.158 34.750 7.813 1.00 0.00 O -HETATM 1706 H1 HOH A 569 25.548 34.074 7.257 1.00 0.00 H -HETATM 1707 H2 HOH A 569 25.878 35.057 8.361 1.00 0.00 H -HETATM 1708 O HOH A 570 45.900 24.540 26.324 1.00 0.00 O -HETATM 1709 H1 HOH A 570 45.513 25.170 25.717 1.00 0.00 H -HETATM 1710 H2 HOH A 570 45.965 25.011 27.153 1.00 0.00 H -HETATM 1711 O HOH A 571 27.136 27.348 41.027 1.00 0.00 O -HETATM 1712 H1 HOH A 571 26.541 27.997 40.653 1.00 0.00 H -HETATM 1713 H2 HOH A 571 26.809 27.202 41.913 1.00 0.00 H -HETATM 1714 O HOH A 572 16.972 40.789 10.157 1.00 0.00 O -HETATM 1715 H1 HOH A 572 16.293 40.441 10.734 1.00 0.00 H -HETATM 1716 H2 HOH A 572 17.162 41.659 10.504 1.00 0.00 H -HETATM 1717 O HOH A 573 46.297 9.399 3.927 1.00 0.00 O -HETATM 1718 H1 HOH A 573 47.030 9.302 3.319 1.00 0.00 H -HETATM 1719 H2 HOH A 573 45.546 9.036 3.459 1.00 0.00 H -HETATM 1720 O HOH A 574 46.810 45.333 5.642 1.00 0.00 O -HETATM 1721 H1 HOH A 574 46.274 45.785 4.989 1.00 0.00 H -HETATM 1722 H2 HOH A 574 47.676 45.726 5.557 1.00 0.00 H -HETATM 1723 O HOH A 575 40.580 21.623 49.733 1.00 0.00 O -HETATM 1724 H1 HOH A 575 41.304 20.997 49.763 1.00 0.00 H -HETATM 1725 H2 HOH A 575 40.374 21.710 48.804 1.00 0.00 H -HETATM 1726 O HOH A 576 3.164 41.633 34.046 1.00 0.00 O -HETATM 1727 H1 HOH A 576 3.412 41.630 34.970 1.00 0.00 H -HETATM 1728 H2 HOH A 576 2.221 41.482 34.049 1.00 0.00 H -HETATM 1729 O HOH A 577 3.741 19.140 12.322 1.00 0.00 O -HETATM 1730 H1 HOH A 577 4.389 19.455 12.952 1.00 0.00 H -HETATM 1731 H2 HOH A 577 2.909 19.490 12.636 1.00 0.00 H -HETATM 1732 O HOH A 578 11.989 29.710 9.587 1.00 0.00 O -HETATM 1733 H1 HOH A 578 11.358 30.409 9.759 1.00 0.00 H -HETATM 1734 H2 HOH A 578 12.815 30.164 9.428 1.00 0.00 H -HETATM 1735 O HOH A 579 24.668 34.509 48.140 1.00 0.00 O -HETATM 1736 H1 HOH A 579 24.035 34.333 48.836 1.00 0.00 H -HETATM 1737 H2 HOH A 579 24.611 33.749 47.564 1.00 0.00 H -HETATM 1738 O HOH A 580 7.031 30.296 16.668 1.00 0.00 O -HETATM 1739 H1 HOH A 580 7.333 29.799 15.908 1.00 0.00 H -HETATM 1740 H2 HOH A 580 7.831 30.605 17.089 1.00 0.00 H -HETATM 1741 O HOH A 581 12.359 33.362 14.684 1.00 0.00 O -HETATM 1742 H1 HOH A 581 12.047 32.473 14.513 1.00 0.00 H -HETATM 1743 H2 HOH A 581 12.970 33.268 15.412 1.00 0.00 H -HETATM 1744 O HOH A 582 24.650 30.969 1.545 1.00 0.00 O -HETATM 1745 H1 HOH A 582 24.028 31.225 0.863 1.00 0.00 H -HETATM 1746 H2 HOH A 582 25.509 31.089 1.146 1.00 0.00 H -HETATM 1747 O HOH A 583 48.998 23.278 41.274 1.00 0.00 O -HETATM 1748 H1 HOH A 583 48.224 23.380 41.829 1.00 0.00 H -HETATM 1749 H2 HOH A 583 49.663 23.828 41.684 1.00 0.00 H -HETATM 1750 O HOH A 584 21.691 48.310 35.897 1.00 0.00 O -HETATM 1751 H1 HOH A 584 22.280 48.257 35.144 1.00 0.00 H -HETATM 1752 H2 HOH A 584 22.214 48.721 36.583 1.00 0.00 H -HETATM 1753 O HOH A 585 47.757 34.982 32.079 1.00 0.00 O -HETATM 1754 H1 HOH A 585 47.245 35.733 32.379 1.00 0.00 H -HETATM 1755 H2 HOH A 585 48.129 34.608 32.876 1.00 0.00 H -HETATM 1756 O HOH A 586 38.038 28.442 45.787 1.00 0.00 O -HETATM 1757 H1 HOH A 586 37.173 28.778 45.552 1.00 0.00 H -HETATM 1758 H2 HOH A 586 38.247 28.872 46.614 1.00 0.00 H -HETATM 1759 O HOH A 587 42.034 30.090 42.151 1.00 0.00 O -HETATM 1760 H1 HOH A 587 41.577 30.523 41.429 1.00 0.00 H -HETATM 1761 H2 HOH A 587 42.648 29.494 41.725 1.00 0.00 H -HETATM 1762 O HOH A 588 36.897 49.551 25.156 1.00 0.00 O -HETATM 1763 H1 HOH A 588 37.275 48.755 24.783 1.00 0.00 H -HETATM 1764 H2 HOH A 588 36.146 49.248 25.663 1.00 0.00 H -HETATM 1765 O HOH A 589 25.119 31.781 10.256 1.00 0.00 O -HETATM 1766 H1 HOH A 589 24.989 31.059 9.642 1.00 0.00 H -HETATM 1767 H2 HOH A 589 24.627 32.509 9.880 1.00 0.00 H -HETATM 1768 O HOH A 590 35.809 37.642 12.356 1.00 0.00 O -HETATM 1769 H1 HOH A 590 36.612 37.540 11.845 1.00 0.00 H -HETATM 1770 H2 HOH A 590 35.539 36.749 12.564 1.00 0.00 H -HETATM 1771 O HOH A 591 12.792 33.509 47.210 1.00 0.00 O -HETATM 1772 H1 HOH A 591 12.871 32.707 46.693 1.00 0.00 H -HETATM 1773 H2 HOH A 591 12.106 34.010 46.774 1.00 0.00 H -HETATM 1774 O HOH A 592 5.851 8.304 25.495 1.00 0.00 O -HETATM 1775 H1 HOH A 592 5.554 9.212 25.440 1.00 0.00 H -HETATM 1776 H2 HOH A 592 6.376 8.269 26.292 1.00 0.00 H -HETATM 1777 O HOH A 593 10.312 7.806 2.696 1.00 0.00 O -HETATM 1778 H1 HOH A 593 11.213 7.842 3.018 1.00 0.00 H -HETATM 1779 H2 HOH A 593 9.776 8.032 3.453 1.00 0.00 H -HETATM 1780 O HOH A 594 12.807 29.489 0.901 1.00 0.00 O -HETATM 1781 H1 HOH A 594 12.407 28.741 1.345 1.00 0.00 H -HETATM 1782 H2 HOH A 594 12.942 29.193 0.002 1.00 0.00 H -HETATM 1783 O HOH A 595 27.200 26.638 0.882 1.00 0.00 O -HETATM 1784 H1 HOH A 595 27.848 26.438 1.557 1.00 0.00 H -HETATM 1785 H2 HOH A 595 26.473 27.040 1.355 1.00 0.00 H -HETATM 1786 O HOH A 596 0.992 37.080 24.041 1.00 0.00 O -HETATM 1787 H1 HOH A 596 1.741 37.457 23.579 1.00 0.00 H -HETATM 1788 H2 HOH A 596 1.026 37.467 24.913 1.00 0.00 H -HETATM 1789 O HOH A 597 28.681 19.887 45.630 1.00 0.00 O -HETATM 1790 H1 HOH A 597 28.162 20.366 46.276 1.00 0.00 H -HETATM 1791 H2 HOH A 597 29.548 19.812 46.025 1.00 0.00 H -HETATM 1792 O HOH A 598 32.451 16.543 38.102 1.00 0.00 O -HETATM 1793 H1 HOH A 598 32.696 17.033 37.316 1.00 0.00 H -HETATM 1794 H2 HOH A 598 33.215 16.003 38.297 1.00 0.00 H -HETATM 1795 O HOH A 599 12.722 43.206 16.027 1.00 0.00 O -HETATM 1796 H1 HOH A 599 12.063 43.747 15.591 1.00 0.00 H -HETATM 1797 H2 HOH A 599 12.651 43.438 16.951 1.00 0.00 H -HETATM 1798 O HOH A 600 10.804 35.616 30.683 1.00 0.00 O -HETATM 1799 H1 HOH A 600 11.219 35.033 30.047 1.00 0.00 H -HETATM 1800 H2 HOH A 600 11.350 35.551 31.464 1.00 0.00 H -HETATM 1801 O HOH A 601 36.916 49.360 42.457 1.00 0.00 O -HETATM 1802 H1 HOH A 601 36.001 49.639 42.479 1.00 0.00 H -HETATM 1803 H2 HOH A 601 37.348 49.993 41.886 1.00 0.00 H -HETATM 1804 O HOH A 602 23.183 16.215 27.870 1.00 0.00 O -HETATM 1805 H1 HOH A 602 23.386 15.678 27.103 1.00 0.00 H -HETATM 1806 H2 HOH A 602 22.644 15.652 28.422 1.00 0.00 H -HETATM 1807 O HOH A 603 2.814 20.604 8.166 1.00 0.00 O -HETATM 1808 H1 HOH A 603 2.289 19.986 8.674 1.00 0.00 H -HETATM 1809 H2 HOH A 603 3.714 20.438 8.439 1.00 0.00 H -HETATM 1810 O HOH A 604 40.104 39.329 9.287 1.00 0.00 O -HETATM 1811 H1 HOH A 604 40.989 39.010 9.467 1.00 0.00 H -HETATM 1812 H2 HOH A 604 39.726 38.674 8.703 1.00 0.00 H -HETATM 1813 O HOH A 605 33.341 34.234 42.445 1.00 0.00 O -HETATM 1814 H1 HOH A 605 32.650 34.497 41.837 1.00 0.00 H -HETATM 1815 H2 HOH A 605 33.644 35.052 42.835 1.00 0.00 H -HETATM 1816 O HOH A 606 5.110 46.521 40.467 1.00 0.00 O -HETATM 1817 H1 HOH A 606 6.001 46.698 40.163 1.00 0.00 H -HETATM 1818 H2 HOH A 606 4.969 45.596 40.273 1.00 0.00 H -HETATM 1819 O HOH A 607 30.394 3.214 16.603 1.00 0.00 O -HETATM 1820 H1 HOH A 607 30.292 2.520 17.255 1.00 0.00 H -HETATM 1821 H2 HOH A 607 31.036 3.810 16.984 1.00 0.00 H -HETATM 1822 O HOH A 608 47.267 45.659 9.838 1.00 0.00 O -HETATM 1823 H1 HOH A 608 48.086 46.120 9.654 1.00 0.00 H -HETATM 1824 H2 HOH A 608 46.840 46.184 10.513 1.00 0.00 H -HETATM 1825 O HOH A 609 29.848 36.134 17.234 1.00 0.00 O -HETATM 1826 H1 HOH A 609 29.816 37.001 16.828 1.00 0.00 H -HETATM 1827 H2 HOH A 609 29.264 36.200 17.987 1.00 0.00 H -HETATM 1828 O HOH A 610 38.699 6.970 10.408 1.00 0.00 O -HETATM 1829 H1 HOH A 610 39.398 6.727 9.801 1.00 0.00 H -HETATM 1830 H2 HOH A 610 37.956 6.427 10.150 1.00 0.00 H -HETATM 1831 O HOH A 611 38.010 31.079 42.305 1.00 0.00 O -HETATM 1832 H1 HOH A 611 38.238 31.647 43.042 1.00 0.00 H -HETATM 1833 H2 HOH A 611 37.171 30.694 42.548 1.00 0.00 H -HETATM 1834 O HOH A 612 21.602 41.084 7.778 1.00 0.00 O -HETATM 1835 H1 HOH A 612 21.821 40.407 8.419 1.00 0.00 H -HETATM 1836 H2 HOH A 612 21.198 41.781 8.292 1.00 0.00 H -HETATM 1837 O HOH A 613 28.315 17.935 21.003 1.00 0.00 O -HETATM 1838 H1 HOH A 613 27.448 17.788 20.626 1.00 0.00 H -HETATM 1839 H2 HOH A 613 28.840 18.271 20.278 1.00 0.00 H -HETATM 1840 O HOH A 614 16.719 29.342 23.021 1.00 0.00 O -HETATM 1841 H1 HOH A 614 17.540 29.623 22.615 1.00 0.00 H -HETATM 1842 H2 HOH A 614 16.152 29.115 22.286 1.00 0.00 H -HETATM 1843 O HOH A 615 1.573 0.698 33.839 1.00 0.00 O -HETATM 1844 H1 HOH A 615 0.881 1.304 34.102 1.00 0.00 H -HETATM 1845 H2 HOH A 615 1.197 0.202 33.114 1.00 0.00 H -HETATM 1846 O HOH A 616 19.766 34.010 38.182 1.00 0.00 O -HETATM 1847 H1 HOH A 616 18.934 33.735 37.796 1.00 0.00 H -HETATM 1848 H2 HOH A 616 19.733 34.965 38.172 1.00 0.00 H -HETATM 1849 O HOH A 617 42.228 21.234 41.851 1.00 0.00 O -HETATM 1850 H1 HOH A 617 41.594 21.916 42.072 1.00 0.00 H -HETATM 1851 H2 HOH A 617 41.941 20.467 42.345 1.00 0.00 H -HETATM 1852 O HOH A 618 20.127 3.426 30.146 1.00 0.00 O -HETATM 1853 H1 HOH A 618 20.654 2.884 30.734 1.00 0.00 H -HETATM 1854 H2 HOH A 618 20.563 4.277 30.147 1.00 0.00 H -HETATM 1855 O HOH A 619 33.309 8.738 31.529 1.00 0.00 O -HETATM 1856 H1 HOH A 619 34.191 8.624 31.176 1.00 0.00 H -HETATM 1857 H2 HOH A 619 33.316 8.261 32.357 1.00 0.00 H -HETATM 1858 O HOH A 620 7.560 47.397 37.896 1.00 0.00 O -HETATM 1859 H1 HOH A 620 8.114 46.983 38.558 1.00 0.00 H -HETATM 1860 H2 HOH A 620 7.940 48.265 37.772 1.00 0.00 H -HETATM 1861 O HOH A 621 38.677 38.212 23.979 1.00 0.00 O -HETATM 1862 H1 HOH A 621 39.481 38.406 23.497 1.00 0.00 H -HETATM 1863 H2 HOH A 621 37.997 38.176 23.308 1.00 0.00 H -HETATM 1864 O HOH A 622 2.554 10.615 5.754 1.00 0.00 O -HETATM 1865 H1 HOH A 622 2.749 9.831 6.268 1.00 0.00 H -HETATM 1866 H2 HOH A 622 1.664 10.479 5.434 1.00 0.00 H -HETATM 1867 O HOH A 623 17.178 5.215 19.038 1.00 0.00 O -HETATM 1868 H1 HOH A 623 17.261 6.098 18.678 1.00 0.00 H -HETATM 1869 H2 HOH A 623 17.587 4.649 18.386 1.00 0.00 H -HETATM 1870 O HOH A 624 22.480 21.693 43.486 1.00 0.00 O -HETATM 1871 H1 HOH A 624 23.306 22.175 43.461 1.00 0.00 H -HETATM 1872 H2 HOH A 624 22.735 20.774 43.433 1.00 0.00 H -HETATM 1873 O HOH A 625 1.211 38.765 20.886 1.00 0.00 O -HETATM 1874 H1 HOH A 625 1.533 39.641 21.101 1.00 0.00 H -HETATM 1875 H2 HOH A 625 0.801 38.454 21.691 1.00 0.00 H -HETATM 1876 O HOH A 626 13.662 10.557 24.230 1.00 0.00 O -HETATM 1877 H1 HOH A 626 13.416 9.815 24.783 1.00 0.00 H -HETATM 1878 H2 HOH A 626 12.896 11.127 24.236 1.00 0.00 H -HETATM 1879 O HOH A 627 39.460 40.857 4.817 1.00 0.00 O -HETATM 1880 H1 HOH A 627 39.125 41.127 3.962 1.00 0.00 H -HETATM 1881 H2 HOH A 627 39.028 40.024 4.994 1.00 0.00 H -HETATM 1882 O HOH A 628 25.669 23.573 48.597 1.00 0.00 O -HETATM 1883 H1 HOH A 628 26.107 23.506 47.748 1.00 0.00 H -HETATM 1884 H2 HOH A 628 26.372 23.756 49.217 1.00 0.00 H -HETATM 1885 O HOH A 629 11.840 5.997 37.019 1.00 0.00 O -HETATM 1886 H1 HOH A 629 12.076 5.420 37.746 1.00 0.00 H -HETATM 1887 H2 HOH A 629 12.676 6.259 36.638 1.00 0.00 H -HETATM 1888 O HOH A 630 7.764 6.513 3.292 1.00 0.00 O -HETATM 1889 H1 HOH A 630 8.188 5.878 2.714 1.00 0.00 H -HETATM 1890 H2 HOH A 630 6.913 6.677 2.887 1.00 0.00 H -HETATM 1891 O HOH A 631 43.156 35.569 43.218 1.00 0.00 O -HETATM 1892 H1 HOH A 631 42.817 36.234 42.617 1.00 0.00 H -HETATM 1893 H2 HOH A 631 43.810 36.027 43.741 1.00 0.00 H -HETATM 1894 O HOH A 632 37.015 46.191 25.570 1.00 0.00 O -HETATM 1895 H1 HOH A 632 37.068 46.560 24.688 1.00 0.00 H -HETATM 1896 H2 HOH A 632 37.882 46.335 25.945 1.00 0.00 H -HETATM 1897 O HOH A 633 16.173 29.836 25.755 1.00 0.00 O -HETATM 1898 H1 HOH A 633 15.328 29.582 25.385 1.00 0.00 H -HETATM 1899 H2 HOH A 633 16.321 30.724 25.435 1.00 0.00 H -HETATM 1900 O HOH A 634 10.416 1.352 13.543 1.00 0.00 O -HETATM 1901 H1 HOH A 634 10.554 1.922 12.786 1.00 0.00 H -HETATM 1902 H2 HOH A 634 9.797 0.692 13.238 1.00 0.00 H -HETATM 1903 O HOH A 635 38.353 42.719 25.828 1.00 0.00 O -HETATM 1904 H1 HOH A 635 38.710 43.410 26.386 1.00 0.00 H -HETATM 1905 H2 HOH A 635 37.507 43.056 25.539 1.00 0.00 H -HETATM 1906 O HOH A 636 26.538 3.980 1.110 1.00 0.00 O -HETATM 1907 H1 HOH A 636 26.195 4.369 1.915 1.00 0.00 H -HETATM 1908 H2 HOH A 636 26.410 4.653 0.443 1.00 0.00 H -HETATM 1909 O HOH A 637 27.969 47.738 15.943 1.00 0.00 O -HETATM 1910 H1 HOH A 637 27.652 47.537 16.824 1.00 0.00 H -HETATM 1911 H2 HOH A 637 27.376 48.416 15.623 1.00 0.00 H -HETATM 1912 O HOH A 638 20.814 17.084 35.352 1.00 0.00 O -HETATM 1913 H1 HOH A 638 20.119 17.041 36.010 1.00 0.00 H -HETATM 1914 H2 HOH A 638 21.597 16.779 35.808 1.00 0.00 H -HETATM 1915 O HOH A 639 9.795 17.318 27.243 1.00 0.00 O -HETATM 1916 H1 HOH A 639 10.278 18.124 27.060 1.00 0.00 H -HETATM 1917 H2 HOH A 639 9.206 17.545 27.960 1.00 0.00 H -HETATM 1918 O HOH A 640 44.377 35.788 48.989 1.00 0.00 O -HETATM 1919 H1 HOH A 640 44.632 34.933 48.642 1.00 0.00 H -HETATM 1920 H2 HOH A 640 43.430 35.728 49.105 1.00 0.00 H -HETATM 1921 O HOH A 641 37.550 11.863 44.230 1.00 0.00 O -HETATM 1922 H1 HOH A 641 36.904 11.477 43.639 1.00 0.00 H -HETATM 1923 H2 HOH A 641 37.711 12.736 43.877 1.00 0.00 H -HETATM 1924 O HOH A 642 28.947 27.155 39.434 1.00 0.00 O -HETATM 1925 H1 HOH A 642 29.214 27.059 38.519 1.00 0.00 H -HETATM 1926 H2 HOH A 642 28.513 26.330 39.646 1.00 0.00 H -HETATM 1927 O HOH A 643 39.390 20.309 32.622 1.00 0.00 O -HETATM 1928 H1 HOH A 643 39.514 19.808 33.429 1.00 0.00 H -HETATM 1929 H2 HOH A 643 40.173 20.851 32.551 1.00 0.00 H -HETATM 1930 O HOH A 644 14.942 38.119 3.327 1.00 0.00 O -HETATM 1931 H1 HOH A 644 14.764 37.435 2.680 1.00 0.00 H -HETATM 1932 H2 HOH A 644 14.454 38.879 3.014 1.00 0.00 H -HETATM 1933 O HOH A 645 9.338 29.178 15.056 1.00 0.00 O -HETATM 1934 H1 HOH A 645 9.965 29.821 14.726 1.00 0.00 H -HETATM 1935 H2 HOH A 645 9.178 28.595 14.316 1.00 0.00 H -HETATM 1936 O HOH A 646 11.493 17.052 23.104 1.00 0.00 O -HETATM 1937 H1 HOH A 646 10.892 17.792 23.200 1.00 0.00 H -HETATM 1938 H2 HOH A 646 12.079 17.307 22.395 1.00 0.00 H -HETATM 1939 O HOH A 647 43.693 10.910 40.845 1.00 0.00 O -HETATM 1940 H1 HOH A 647 43.198 10.237 40.379 1.00 0.00 H -HETATM 1941 H2 HOH A 647 44.542 10.934 40.407 1.00 0.00 H -HETATM 1942 O HOH A 648 37.168 1.888 9.586 1.00 0.00 O -HETATM 1943 H1 HOH A 648 37.236 2.202 10.488 1.00 0.00 H -HETATM 1944 H2 HOH A 648 36.804 2.626 9.100 1.00 0.00 H -HETATM 1945 O HOH A 649 46.738 37.997 43.082 1.00 0.00 O -HETATM 1946 H1 HOH A 649 46.004 38.562 42.841 1.00 0.00 H -HETATM 1947 H2 HOH A 649 47.512 38.548 42.976 1.00 0.00 H -HETATM 1948 O HOH A 650 46.208 17.678 10.732 1.00 0.00 O -HETATM 1949 H1 HOH A 650 47.143 17.726 10.932 1.00 0.00 H -HETATM 1950 H2 HOH A 650 45.784 18.149 11.446 1.00 0.00 H -HETATM 1951 O HOH A 651 41.766 13.899 19.741 1.00 0.00 O -HETATM 1952 H1 HOH A 651 42.052 13.874 18.827 1.00 0.00 H -HETATM 1953 H2 HOH A 651 42.216 13.165 20.155 1.00 0.00 H -HETATM 1954 O HOH A 652 25.219 46.663 38.510 1.00 0.00 O -HETATM 1955 H1 HOH A 652 25.786 47.404 38.723 1.00 0.00 H -HETATM 1956 H2 HOH A 652 24.772 46.457 39.329 1.00 0.00 H -HETATM 1957 O HOH A 653 2.976 2.818 5.855 1.00 0.00 O -HETATM 1958 H1 HOH A 653 3.095 1.919 6.163 1.00 0.00 H -HETATM 1959 H2 HOH A 653 3.405 3.359 6.515 1.00 0.00 H -HETATM 1960 O HOH A 654 35.623 6.717 35.278 1.00 0.00 O -HETATM 1961 H1 HOH A 654 36.183 6.249 35.898 1.00 0.00 H -HETATM 1962 H2 HOH A 654 35.915 6.422 34.418 1.00 0.00 H -HETATM 1963 O HOH A 655 6.115 43.669 6.805 1.00 0.00 O -HETATM 1964 H1 HOH A 655 5.188 43.708 7.041 1.00 0.00 H -HETATM 1965 H2 HOH A 655 6.244 42.780 6.479 1.00 0.00 H -HETATM 1966 O HOH A 656 49.853 7.952 14.899 1.00 0.00 O -HETATM 1967 H1 HOH A 656 49.962 7.946 13.948 1.00 0.00 H -HETATM 1968 H2 HOH A 656 49.992 8.863 15.153 1.00 0.00 H -HETATM 1969 O HOH A 657 14.113 19.103 24.950 1.00 0.00 O -HETATM 1970 H1 HOH A 657 15.025 19.391 24.984 1.00 0.00 H -HETATM 1971 H2 HOH A 657 13.858 18.999 25.865 1.00 0.00 H -HETATM 1972 O HOH A 658 32.619 16.909 10.029 1.00 0.00 O -HETATM 1973 H1 HOH A 658 32.192 17.762 10.105 1.00 0.00 H -HETATM 1974 H2 HOH A 658 33.250 16.891 10.746 1.00 0.00 H -HETATM 1975 O HOH A 659 44.394 9.465 31.936 1.00 0.00 O -HETATM 1976 H1 HOH A 659 43.613 9.755 32.407 1.00 0.00 H -HETATM 1977 H2 HOH A 659 45.102 9.537 32.573 1.00 0.00 H -HETATM 1978 O HOH A 660 16.446 17.280 2.835 1.00 0.00 O -HETATM 1979 H1 HOH A 660 15.508 17.470 2.838 1.00 0.00 H -HETATM 1980 H2 HOH A 660 16.847 18.030 3.272 1.00 0.00 H -HETATM 1981 O HOH A 661 43.675 22.346 10.713 1.00 0.00 O -HETATM 1982 H1 HOH A 661 43.911 22.137 11.617 1.00 0.00 H -HETATM 1983 H2 HOH A 661 43.199 23.172 10.772 1.00 0.00 H -HETATM 1984 O HOH A 662 34.447 23.706 7.240 1.00 0.00 O -HETATM 1985 H1 HOH A 662 33.821 23.356 6.606 1.00 0.00 H -HETATM 1986 H2 HOH A 662 34.699 24.557 6.886 1.00 0.00 H -HETATM 1987 O HOH A 663 19.789 42.639 9.762 1.00 0.00 O -HETATM 1988 H1 HOH A 663 19.425 43.377 9.272 1.00 0.00 H -HETATM 1989 H2 HOH A 663 19.173 41.923 9.614 1.00 0.00 H -HETATM 1990 O HOH A 664 41.258 30.412 1.062 1.00 0.00 O -HETATM 1991 H1 HOH A 664 41.181 29.458 1.078 1.00 0.00 H -HETATM 1992 H2 HOH A 664 40.506 30.707 0.553 1.00 0.00 H -HETATM 1993 O HOH A 665 14.100 23.114 1.638 1.00 0.00 O -HETATM 1994 H1 HOH A 665 14.346 23.584 0.841 1.00 0.00 H -HETATM 1995 H2 HOH A 665 13.245 23.471 1.874 1.00 0.00 H -HETATM 1996 O HOH A 666 48.735 33.295 11.400 1.00 0.00 O -HETATM 1997 H1 HOH A 666 47.813 33.438 11.185 1.00 0.00 H -HETATM 1998 H2 HOH A 666 48.762 33.290 12.355 1.00 0.00 H -HETATM 1999 O HOH A 667 34.142 45.470 21.182 1.00 0.00 O -HETATM 2000 H1 HOH A 667 33.474 44.989 21.673 1.00 0.00 H -HETATM 2001 H2 HOH A 667 34.508 44.826 20.579 1.00 0.00 H -HETATM 2002 O HOH A 668 49.395 13.527 13.754 1.00 0.00 O -HETATM 2003 H1 HOH A 668 48.604 13.581 14.291 1.00 0.00 H -HETATM 2004 H2 HOH A 668 50.000 12.996 14.267 1.00 0.00 H -HETATM 2005 O HOH A 669 4.646 42.040 30.148 1.00 0.00 O -HETATM 2006 H1 HOH A 669 4.424 41.170 30.479 1.00 0.00 H -HETATM 2007 H2 HOH A 669 5.236 42.406 30.805 1.00 0.00 H -HETATM 2008 O HOH A 670 42.249 41.283 10.648 1.00 0.00 O -HETATM 2009 H1 HOH A 670 42.066 42.061 10.122 1.00 0.00 H -HETATM 2010 H2 HOH A 670 42.874 40.782 10.128 1.00 0.00 H -HETATM 2011 O HOH A 671 10.918 47.742 25.071 1.00 0.00 O -HETATM 2012 H1 HOH A 671 11.644 47.118 25.082 1.00 0.00 H -HETATM 2013 H2 HOH A 671 10.305 47.387 24.430 1.00 0.00 H -HETATM 2014 O HOH A 672 14.830 31.879 14.002 1.00 0.00 O -HETATM 2015 H1 HOH A 672 14.247 32.323 13.385 1.00 0.00 H -HETATM 2016 H2 HOH A 672 15.707 32.017 13.648 1.00 0.00 H -HETATM 2017 O HOH A 673 36.408 43.215 14.447 1.00 0.00 O -HETATM 2018 H1 HOH A 673 36.228 44.155 14.407 1.00 0.00 H -HETATM 2019 H2 HOH A 673 36.074 42.942 15.300 1.00 0.00 H -HETATM 2020 O HOH A 674 11.124 7.801 14.731 1.00 0.00 O -HETATM 2021 H1 HOH A 674 10.581 7.221 15.266 1.00 0.00 H -HETATM 2022 H2 HOH A 674 10.566 8.555 14.548 1.00 0.00 H -HETATM 2023 O HOH A 675 3.642 8.864 46.911 1.00 0.00 O -HETATM 2024 H1 HOH A 675 3.802 9.725 46.525 1.00 0.00 H -HETATM 2025 H2 HOH A 675 4.141 8.259 46.365 1.00 0.00 H -HETATM 2026 O HOH A 676 29.457 37.642 0.515 1.00 0.00 O -HETATM 2027 H1 HOH A 676 30.227 37.504 1.068 1.00 0.00 H -HETATM 2028 H2 HOH A 676 28.754 37.847 1.128 1.00 0.00 H -HETATM 2029 O HOH A 677 36.426 2.248 1.135 1.00 0.00 O -HETATM 2030 H1 HOH A 677 36.324 2.987 1.735 1.00 0.00 H -HETATM 2031 H2 HOH A 677 36.363 2.634 0.264 1.00 0.00 H -HETATM 2032 O HOH A 678 12.113 29.214 45.641 1.00 0.00 O -HETATM 2033 H1 HOH A 678 11.274 29.624 45.430 1.00 0.00 H -HETATM 2034 H2 HOH A 678 11.885 28.458 46.178 1.00 0.00 H -HETATM 2035 O HOH A 679 33.435 17.217 47.799 1.00 0.00 O -HETATM 2036 H1 HOH A 679 32.995 16.443 48.152 1.00 0.00 H -HETATM 2037 H2 HOH A 679 34.163 17.374 48.397 1.00 0.00 H -HETATM 2038 O HOH A 680 40.136 47.789 19.151 1.00 0.00 O -HETATM 2039 H1 HOH A 680 40.572 47.071 18.691 1.00 0.00 H -HETATM 2040 H2 HOH A 680 40.842 48.258 19.592 1.00 0.00 H -HETATM 2041 O HOH A 681 35.510 1.256 17.497 1.00 0.00 O -HETATM 2042 H1 HOH A 681 35.673 2.146 17.810 1.00 0.00 H -HETATM 2043 H2 HOH A 681 34.760 1.339 16.911 1.00 0.00 H -HETATM 2044 O HOH A 682 12.129 46.367 20.203 1.00 0.00 O -HETATM 2045 H1 HOH A 682 12.668 45.583 20.100 1.00 0.00 H -HETATM 2046 H2 HOH A 682 11.368 46.074 20.701 1.00 0.00 H -HETATM 2047 O HOH A 683 17.849 41.719 28.580 1.00 0.00 O -HETATM 2048 H1 HOH A 683 17.149 41.542 29.209 1.00 0.00 H -HETATM 2049 H2 HOH A 683 18.609 41.257 28.928 1.00 0.00 H -HETATM 2050 O HOH A 684 45.785 2.292 14.024 1.00 0.00 O -HETATM 2051 H1 HOH A 684 45.894 2.895 14.760 1.00 0.00 H -HETATM 2052 H2 HOH A 684 45.506 1.471 14.425 1.00 0.00 H -HETATM 2053 O HOH A 685 44.260 30.365 17.182 1.00 0.00 O -HETATM 2054 H1 HOH A 685 43.406 30.446 17.607 1.00 0.00 H -HETATM 2055 H2 HOH A 685 44.868 30.180 17.896 1.00 0.00 H -HETATM 2056 O HOH A 686 2.593 37.561 14.972 1.00 0.00 O -HETATM 2057 H1 HOH A 686 2.494 37.608 14.021 1.00 0.00 H -HETATM 2058 H2 HOH A 686 3.477 37.227 15.107 1.00 0.00 H -HETATM 2059 O HOH A 687 13.298 49.057 36.507 1.00 0.00 O -HETATM 2060 H1 HOH A 687 13.999 48.984 35.860 1.00 0.00 H -HETATM 2061 H2 HOH A 687 12.674 48.375 36.264 1.00 0.00 H -HETATM 2062 O HOH A 688 39.340 28.871 29.028 1.00 0.00 O -HETATM 2063 H1 HOH A 688 39.473 28.233 28.327 1.00 0.00 H -HETATM 2064 H2 HOH A 688 40.162 28.871 29.515 1.00 0.00 H -HETATM 2065 O HOH A 689 5.437 20.777 43.524 1.00 0.00 O -HETATM 2066 H1 HOH A 689 4.544 21.020 43.282 1.00 0.00 H -HETATM 2067 H2 HOH A 689 5.974 21.066 42.789 1.00 0.00 H -HETATM 2068 O HOH A 690 21.134 40.858 39.231 1.00 0.00 O -HETATM 2069 H1 HOH A 690 22.083 40.980 39.186 1.00 0.00 H -HETATM 2070 H2 HOH A 690 20.920 40.344 38.455 1.00 0.00 H -HETATM 2071 O HOH A 691 28.054 33.032 32.575 1.00 0.00 O -HETATM 2072 H1 HOH A 691 27.871 33.968 32.493 1.00 0.00 H -HETATM 2073 H2 HOH A 691 28.802 32.881 31.999 1.00 0.00 H -HETATM 2074 O HOH A 692 20.746 29.309 37.555 1.00 0.00 O -HETATM 2075 H1 HOH A 692 21.374 29.765 38.115 1.00 0.00 H -HETATM 2076 H2 HOH A 692 19.894 29.658 37.812 1.00 0.00 H -HETATM 2077 O HOH A 693 22.164 26.905 -0.023 1.00 0.00 O -HETATM 2078 H1 HOH A 693 22.214 26.092 0.481 1.00 0.00 H -HETATM 2079 H2 HOH A 693 22.882 27.440 0.311 1.00 0.00 H -HETATM 2080 O HOH A 694 1.390 1.849 21.138 1.00 0.00 O -HETATM 2081 H1 HOH A 694 2.310 1.925 21.394 1.00 0.00 H -HETATM 2082 H2 HOH A 694 1.203 2.658 20.666 1.00 0.00 H -HETATM 2083 O HOH A 695 8.995 15.955 1.329 1.00 0.00 O -HETATM 2084 H1 HOH A 695 8.206 16.224 1.799 1.00 0.00 H -HETATM 2085 H2 HOH A 695 9.471 16.768 1.170 1.00 0.00 H -HETATM 2086 O HOH A 696 45.806 23.015 6.976 1.00 0.00 O -HETATM 2087 H1 HOH A 696 45.235 23.450 6.342 1.00 0.00 H -HETATM 2088 H2 HOH A 696 45.212 22.526 7.541 1.00 0.00 H -HETATM 2089 O HOH A 697 48.670 2.953 0.673 1.00 0.00 O -HETATM 2090 H1 HOH A 697 47.968 2.824 0.036 1.00 0.00 H -HETATM 2091 H2 HOH A 697 49.041 3.806 0.455 1.00 0.00 H -HETATM 2092 O HOH A 698 44.944 37.743 46.113 1.00 0.00 O -HETATM 2093 H1 HOH A 698 44.381 36.983 46.260 1.00 0.00 H -HETATM 2094 H2 HOH A 698 45.475 37.808 46.904 1.00 0.00 H -HETATM 2095 O HOH A 699 12.933 37.517 46.487 1.00 0.00 O -HETATM 2096 H1 HOH A 699 12.997 38.367 46.052 1.00 0.00 H -HETATM 2097 H2 HOH A 699 12.866 37.726 47.417 1.00 0.00 H -HETATM 2098 O HOH A 700 5.759 9.682 12.948 1.00 0.00 O -HETATM 2099 H1 HOH A 700 5.645 8.740 12.819 1.00 0.00 H -HETATM 2100 H2 HOH A 700 5.029 10.080 12.477 1.00 0.00 H -HETATM 2101 O HOH A 701 39.652 7.766 7.707 1.00 0.00 O -HETATM 2102 H1 HOH A 701 40.297 7.447 7.075 1.00 0.00 H -HETATM 2103 H2 HOH A 701 38.814 7.441 7.382 1.00 0.00 H -HETATM 2104 O HOH A 702 39.882 8.929 20.645 1.00 0.00 O -HETATM 2105 H1 HOH A 702 40.451 9.698 20.643 1.00 0.00 H -HETATM 2106 H2 HOH A 702 39.332 9.033 19.871 1.00 0.00 H -HETATM 2107 O HOH A 703 39.042 48.120 30.826 1.00 0.00 O -HETATM 2108 H1 HOH A 703 39.528 47.462 31.324 1.00 0.00 H -HETATM 2109 H2 HOH A 703 39.689 48.506 30.239 1.00 0.00 H -HETATM 2110 O HOH A 704 44.162 29.503 14.244 1.00 0.00 O -HETATM 2111 H1 HOH A 704 43.396 28.946 14.105 1.00 0.00 H -HETATM 2112 H2 HOH A 704 44.341 29.437 15.180 1.00 0.00 H -HETATM 2113 O HOH A 705 31.796 2.870 11.342 1.00 0.00 O -HETATM 2114 H1 HOH A 705 31.765 1.914 11.321 1.00 0.00 H -HETATM 2115 H2 HOH A 705 31.310 3.111 12.128 1.00 0.00 H -HETATM 2116 O HOH A 706 9.025 43.826 25.656 1.00 0.00 O -HETATM 2117 H1 HOH A 706 9.229 43.897 26.589 1.00 0.00 H -HETATM 2118 H2 HOH A 706 8.389 44.520 25.494 1.00 0.00 H -HETATM 2119 O HOH A 707 49.995 32.335 45.900 1.00 0.00 O -HETATM 2120 H1 HOH A 707 49.798 33.247 46.114 1.00 0.00 H -HETATM 2121 H2 HOH A 707 49.765 31.847 46.689 1.00 0.00 H -HETATM 2122 O HOH A 708 31.609 36.653 45.847 1.00 0.00 O -HETATM 2123 H1 HOH A 708 31.496 36.576 46.795 1.00 0.00 H -HETATM 2124 H2 HOH A 708 30.999 37.342 45.588 1.00 0.00 H -HETATM 2125 O HOH A 709 49.993 37.560 44.753 1.00 0.00 O -HETATM 2126 H1 HOH A 709 49.623 37.816 45.598 1.00 0.00 H -HETATM 2127 H2 HOH A 709 49.802 36.627 44.679 1.00 0.00 H -HETATM 2128 O HOH A 710 48.477 23.282 29.410 1.00 0.00 O -HETATM 2129 H1 HOH A 710 48.121 23.246 28.522 1.00 0.00 H -HETATM 2130 H2 HOH A 710 48.112 22.516 29.848 1.00 0.00 H -HETATM 2131 O HOH A 711 19.313 33.898 13.779 1.00 0.00 O -HETATM 2132 H1 HOH A 711 19.940 34.500 14.181 1.00 0.00 H -HETATM 2133 H2 HOH A 711 18.628 34.463 13.426 1.00 0.00 H -HETATM 2134 O HOH A 712 0.916 28.309 27.775 1.00 0.00 O -HETATM 2135 H1 HOH A 712 0.195 28.585 27.209 1.00 0.00 H -HETATM 2136 H2 HOH A 712 1.699 28.663 27.358 1.00 0.00 H -HETATM 2137 O HOH A 713 46.073 0.270 45.689 1.00 0.00 O -HETATM 2138 H1 HOH A 713 46.796 0.140 45.075 1.00 0.00 H -HETATM 2139 H2 HOH A 713 46.491 0.341 46.545 1.00 0.00 H -HETATM 2140 O HOH A 714 33.502 16.407 34.473 1.00 0.00 O -HETATM 2141 H1 HOH A 714 32.762 16.998 34.336 1.00 0.00 H -HETATM 2142 H2 HOH A 714 33.111 15.608 34.824 1.00 0.00 H -HETATM 2143 O HOH A 715 37.744 48.653 19.725 1.00 0.00 O -HETATM 2144 H1 HOH A 715 37.757 47.704 19.851 1.00 0.00 H -HETATM 2145 H2 HOH A 715 37.379 48.776 18.851 1.00 0.00 H -HETATM 2146 O HOH A 716 43.778 26.954 8.389 1.00 0.00 O -HETATM 2147 H1 HOH A 716 43.308 26.270 8.867 1.00 0.00 H -HETATM 2148 H2 HOH A 716 44.389 27.318 9.027 1.00 0.00 H -HETATM 2149 O HOH A 717 14.459 15.926 17.768 1.00 0.00 O -HETATM 2150 H1 HOH A 717 13.685 16.233 17.294 1.00 0.00 H -HETATM 2151 H2 HOH A 717 15.186 16.408 17.379 1.00 0.00 H -HETATM 2152 O HOH A 718 41.233 4.813 37.109 1.00 0.00 O -HETATM 2153 H1 HOH A 718 41.053 5.561 36.540 1.00 0.00 H -HETATM 2154 H2 HOH A 718 42.086 4.491 36.823 1.00 0.00 H -HETATM 2155 O HOH A 719 8.999 41.126 44.282 1.00 0.00 O -HETATM 2156 H1 HOH A 719 9.135 41.846 44.897 1.00 0.00 H -HETATM 2157 H2 HOH A 719 8.255 40.643 44.635 1.00 0.00 H -HETATM 2158 O HOH A 720 48.749 41.768 39.496 1.00 0.00 O -HETATM 2159 H1 HOH A 720 48.447 41.723 40.403 1.00 0.00 H -HETATM 2160 H2 HOH A 720 48.016 41.437 38.981 1.00 0.00 H -HETATM 2161 O HOH A 721 27.472 47.130 46.836 1.00 0.00 O -HETATM 2162 H1 HOH A 721 27.389 46.873 47.755 1.00 0.00 H -HETATM 2163 H2 HOH A 721 27.625 46.311 46.369 1.00 0.00 H -HETATM 2164 O HOH A 722 17.579 14.773 32.164 1.00 0.00 O -HETATM 2165 H1 HOH A 722 18.198 15.151 32.790 1.00 0.00 H -HETATM 2166 H2 HOH A 722 17.338 15.501 31.594 1.00 0.00 H -HETATM 2167 O HOH A 723 41.820 4.168 45.855 1.00 0.00 O -HETATM 2168 H1 HOH A 723 41.878 4.123 46.809 1.00 0.00 H -HETATM 2169 H2 HOH A 723 41.965 5.090 45.647 1.00 0.00 H -HETATM 2170 O HOH A 724 20.008 26.275 34.315 1.00 0.00 O -HETATM 2171 H1 HOH A 724 20.760 26.061 34.867 1.00 0.00 H -HETATM 2172 H2 HOH A 724 20.207 27.139 33.959 1.00 0.00 H -HETATM 2173 O HOH A 725 18.305 11.773 32.788 1.00 0.00 O -HETATM 2174 H1 HOH A 725 18.084 11.292 33.586 1.00 0.00 H -HETATM 2175 H2 HOH A 725 19.187 12.106 32.943 1.00 0.00 H -HETATM 2176 O HOH A 726 12.355 47.687 30.524 1.00 0.00 O -HETATM 2177 H1 HOH A 726 12.415 48.450 31.100 1.00 0.00 H -HETATM 2178 H2 HOH A 726 11.782 47.966 29.812 1.00 0.00 H -HETATM 2179 O HOH A 727 17.088 5.550 3.148 1.00 0.00 O -HETATM 2180 H1 HOH A 727 16.904 6.486 3.233 1.00 0.00 H -HETATM 2181 H2 HOH A 727 17.342 5.274 4.027 1.00 0.00 H -HETATM 2182 O HOH A 728 1.148 21.615 43.500 1.00 0.00 O -HETATM 2183 H1 HOH A 728 2.051 21.742 43.210 1.00 0.00 H -HETATM 2184 H2 HOH A 728 0.702 21.238 42.743 1.00 0.00 H -HETATM 2185 O HOH A 729 4.538 13.083 46.799 1.00 0.00 O -HETATM 2186 H1 HOH A 729 3.954 12.907 46.061 1.00 0.00 H -HETATM 2187 H2 HOH A 729 4.522 12.279 47.316 1.00 0.00 H -HETATM 2188 O HOH A 730 32.061 36.172 9.879 1.00 0.00 O -HETATM 2189 H1 HOH A 730 32.704 36.761 9.484 1.00 0.00 H -HETATM 2190 H2 HOH A 730 32.309 35.302 9.573 1.00 0.00 H -HETATM 2191 O HOH A 731 38.527 36.455 13.944 1.00 0.00 O -HETATM 2192 H1 HOH A 731 39.473 36.477 13.804 1.00 0.00 H -HETATM 2193 H2 HOH A 731 38.190 37.190 13.435 1.00 0.00 H -HETATM 2194 O HOH A 732 30.308 31.432 37.421 1.00 0.00 O -HETATM 2195 H1 HOH A 732 30.323 32.287 37.853 1.00 0.00 H -HETATM 2196 H2 HOH A 732 29.439 31.083 37.605 1.00 0.00 H -HETATM 2197 O HOH A 733 41.130 31.712 35.138 1.00 0.00 O -HETATM 2198 H1 HOH A 733 41.730 31.286 35.751 1.00 0.00 H -HETATM 2199 H2 HOH A 733 41.697 32.083 34.465 1.00 0.00 H -HETATM 2200 O HOH A 734 40.599 42.231 15.884 1.00 0.00 O -HETATM 2201 H1 HOH A 734 40.236 41.346 15.839 1.00 0.00 H -HETATM 2202 H2 HOH A 734 41.218 42.202 16.611 1.00 0.00 H -HETATM 2203 O HOH A 735 41.181 9.986 34.642 1.00 0.00 O -HETATM 2204 H1 HOH A 735 41.053 9.250 35.240 1.00 0.00 H -HETATM 2205 H2 HOH A 735 42.033 10.346 34.881 1.00 0.00 H -HETATM 2206 O HOH A 736 19.262 10.420 15.110 1.00 0.00 O -HETATM 2207 H1 HOH A 736 18.321 10.593 15.072 1.00 0.00 H -HETATM 2208 H2 HOH A 736 19.634 10.953 14.410 1.00 0.00 H -HETATM 2209 O HOH A 737 3.639 7.841 49.619 1.00 0.00 O -HETATM 2210 H1 HOH A 737 3.107 8.542 49.242 1.00 0.00 H -HETATM 2211 H2 HOH A 737 3.061 7.081 49.635 1.00 0.00 H -HETATM 2212 O HOH A 738 40.257 22.642 27.615 1.00 0.00 O -HETATM 2213 H1 HOH A 738 39.933 22.054 28.298 1.00 0.00 H -HETATM 2214 H2 HOH A 738 39.878 23.492 27.828 1.00 0.00 H -HETATM 2215 O HOH A 739 44.675 40.151 31.329 1.00 0.00 O -HETATM 2216 H1 HOH A 739 44.528 40.877 30.723 1.00 0.00 H -HETATM 2217 H2 HOH A 739 45.341 39.613 30.906 1.00 0.00 H -HETATM 2218 O HOH A 740 1.095 5.808 29.999 1.00 0.00 O -HETATM 2219 H1 HOH A 740 1.880 6.300 30.244 1.00 0.00 H -HETATM 2220 H2 HOH A 740 0.367 6.359 30.281 1.00 0.00 H -HETATM 2221 O HOH A 741 25.737 11.787 32.253 1.00 0.00 O -HETATM 2222 H1 HOH A 741 25.360 12.083 31.424 1.00 0.00 H -HETATM 2223 H2 HOH A 741 26.678 11.920 32.152 1.00 0.00 H -HETATM 2224 O HOH A 742 22.313 7.993 30.512 1.00 0.00 O -HETATM 2225 H1 HOH A 742 23.077 7.447 30.701 1.00 0.00 H -HETATM 2226 H2 HOH A 742 22.155 8.475 31.322 1.00 0.00 H -HETATM 2227 O HOH A 743 37.368 27.126 40.997 1.00 0.00 O -HETATM 2228 H1 HOH A 743 37.213 27.505 40.131 1.00 0.00 H -HETATM 2229 H2 HOH A 743 36.683 27.498 41.549 1.00 0.00 H -HETATM 2230 O HOH A 744 6.312 35.029 13.696 1.00 0.00 O -HETATM 2231 H1 HOH A 744 5.676 34.390 13.372 1.00 0.00 H -HETATM 2232 H2 HOH A 744 6.191 35.031 14.643 1.00 0.00 H -HETATM 2233 O HOH A 745 8.069 11.443 24.316 1.00 0.00 O -HETATM 2234 H1 HOH A 745 7.546 10.730 24.685 1.00 0.00 H -HETATM 2235 H2 HOH A 745 8.904 11.038 24.090 1.00 0.00 H -HETATM 2236 O HOH A 746 43.433 22.032 37.973 1.00 0.00 O -HETATM 2237 H1 HOH A 746 42.798 21.337 38.146 1.00 0.00 H -HETATM 2238 H2 HOH A 746 42.929 22.717 37.537 1.00 0.00 H -HETATM 2239 O HOH A 747 8.734 8.072 34.721 1.00 0.00 O -HETATM 2240 H1 HOH A 747 8.860 8.782 34.090 1.00 0.00 H -HETATM 2241 H2 HOH A 747 9.428 7.447 34.522 1.00 0.00 H -HETATM 2242 O HOH A 748 3.587 44.151 47.569 1.00 0.00 O -HETATM 2243 H1 HOH A 748 3.093 44.805 47.074 1.00 0.00 H -HETATM 2244 H2 HOH A 748 2.920 43.620 48.000 1.00 0.00 H -HETATM 2245 O HOH A 749 42.549 24.984 22.501 1.00 0.00 O -HETATM 2246 H1 HOH A 749 41.697 24.837 22.913 1.00 0.00 H -HETATM 2247 H2 HOH A 749 43.116 24.310 22.871 1.00 0.00 H -HETATM 2248 O HOH A 750 3.746 7.573 41.349 1.00 0.00 O -HETATM 2249 H1 HOH A 750 2.799 7.703 41.306 1.00 0.00 H -HETATM 2250 H2 HOH A 750 3.863 6.851 41.964 1.00 0.00 H -HETATM 2251 O HOH A 751 42.713 33.122 46.818 1.00 0.00 O -HETATM 2252 H1 HOH A 751 43.509 33.150 47.349 1.00 0.00 H -HETATM 2253 H2 HOH A 751 42.569 34.028 46.551 1.00 0.00 H -HETATM 2254 O HOH A 752 44.296 19.826 5.417 1.00 0.00 O -HETATM 2255 H1 HOH A 752 43.853 20.639 5.660 1.00 0.00 H -HETATM 2256 H2 HOH A 752 43.624 19.306 4.979 1.00 0.00 H -HETATM 2257 O HOH A 753 39.198 1.703 4.425 1.00 0.00 O -HETATM 2258 H1 HOH A 753 39.720 1.728 5.228 1.00 0.00 H -HETATM 2259 H2 HOH A 753 38.579 2.424 4.518 1.00 0.00 H -HETATM 2260 O HOH A 754 37.647 19.930 28.224 1.00 0.00 O -HETATM 2261 H1 HOH A 754 38.250 19.374 27.731 1.00 0.00 H -HETATM 2262 H2 HOH A 754 37.103 20.347 27.558 1.00 0.00 H -HETATM 2263 O HOH A 755 24.846 6.093 15.324 1.00 0.00 O -HETATM 2264 H1 HOH A 755 24.338 5.350 15.650 1.00 0.00 H -HETATM 2265 H2 HOH A 755 25.688 6.024 15.769 1.00 0.00 H -HETATM 2266 O HOH A 756 21.785 9.006 39.563 1.00 0.00 O -HETATM 2267 H1 HOH A 756 22.397 8.626 38.932 1.00 0.00 H -HETATM 2268 H2 HOH A 756 20.920 8.769 39.233 1.00 0.00 H -HETATM 2269 O HOH A 757 3.785 34.422 16.587 1.00 0.00 O -HETATM 2270 H1 HOH A 757 3.163 34.072 15.948 1.00 0.00 H -HETATM 2271 H2 HOH A 757 4.618 34.011 16.362 1.00 0.00 H -HETATM 2272 O HOH A 758 23.242 28.769 43.391 1.00 0.00 O -HETATM 2273 H1 HOH A 758 22.861 28.756 44.269 1.00 0.00 H -HETATM 2274 H2 HOH A 758 23.233 29.690 43.137 1.00 0.00 H -HETATM 2275 O HOH A 759 14.099 15.526 6.194 1.00 0.00 O -HETATM 2276 H1 HOH A 759 15.000 15.457 6.512 1.00 0.00 H -HETATM 2277 H2 HOH A 759 13.854 14.632 5.966 1.00 0.00 H -HETATM 2278 O HOH A 760 7.070 26.881 10.724 1.00 0.00 O -HETATM 2279 H1 HOH A 760 7.067 27.126 9.798 1.00 0.00 H -HETATM 2280 H2 HOH A 760 7.882 26.392 10.842 1.00 0.00 H -HETATM 2281 O HOH A 761 29.994 22.484 46.453 1.00 0.00 O -HETATM 2282 H1 HOH A 761 30.185 23.377 46.741 1.00 0.00 H -HETATM 2283 H2 HOH A 761 30.068 21.954 47.245 1.00 0.00 H -HETATM 2284 O HOH A 762 14.774 11.032 0.627 1.00 0.00 O -HETATM 2285 H1 HOH A 762 15.688 11.271 0.475 1.00 0.00 H -HETATM 2286 H2 HOH A 762 14.647 10.230 0.124 1.00 0.00 H -HETATM 2287 O HOH A 763 22.597 6.120 34.268 1.00 0.00 O -HETATM 2288 H1 HOH A 763 21.990 5.936 34.986 1.00 0.00 H -HETATM 2289 H2 HOH A 763 23.464 6.059 34.664 1.00 0.00 H -HETATM 2290 O HOH A 764 39.941 28.839 40.629 1.00 0.00 O -HETATM 2291 H1 HOH A 764 39.999 28.743 41.579 1.00 0.00 H -HETATM 2292 H2 HOH A 764 39.624 29.729 40.494 1.00 0.00 H -HETATM 2293 O HOH A 765 35.552 39.265 46.701 1.00 0.00 O -HETATM 2294 H1 HOH A 765 34.769 39.454 47.218 1.00 0.00 H -HETATM 2295 H2 HOH A 765 35.984 38.554 47.169 1.00 0.00 H -HETATM 2296 O HOH A 766 20.728 39.373 31.026 1.00 0.00 O -HETATM 2297 H1 HOH A 766 20.048 39.977 30.727 1.00 0.00 H -HETATM 2298 H2 HOH A 766 21.489 39.581 30.487 1.00 0.00 H -HETATM 2299 O HOH A 767 6.891 2.215 36.256 1.00 0.00 O -HETATM 2300 H1 HOH A 767 6.018 1.873 36.451 1.00 0.00 H -HETATM 2301 H2 HOH A 767 6.926 3.057 36.704 1.00 0.00 H -HETATM 2302 O HOH A 768 38.639 18.167 31.458 1.00 0.00 O -HETATM 2303 H1 HOH A 768 38.651 17.546 32.187 1.00 0.00 H -HETATM 2304 H2 HOH A 768 39.290 17.830 30.844 1.00 0.00 H -HETATM 2305 O HOH A 769 20.167 23.398 32.250 1.00 0.00 O -HETATM 2306 H1 HOH A 769 20.022 22.914 33.064 1.00 0.00 H -HETATM 2307 H2 HOH A 769 20.654 22.793 31.693 1.00 0.00 H -HETATM 2308 O HOH A 770 31.153 16.124 22.638 1.00 0.00 O -HETATM 2309 H1 HOH A 770 32.050 16.180 22.309 1.00 0.00 H -HETATM 2310 H2 HOH A 770 31.104 16.791 23.320 1.00 0.00 H -HETATM 2311 O HOH A 771 28.195 19.364 10.687 1.00 0.00 O -HETATM 2312 H1 HOH A 771 27.311 19.002 10.624 1.00 0.00 H -HETATM 2313 H2 HOH A 771 28.772 18.621 10.524 1.00 0.00 H -HETATM 2314 O HOH A 772 31.712 40.095 40.571 1.00 0.00 O -HETATM 2315 H1 HOH A 772 32.197 40.167 41.393 1.00 0.00 H -HETATM 2316 H2 HOH A 772 31.290 39.239 40.613 1.00 0.00 H -HETATM 2317 O HOH A 773 24.176 4.257 39.791 1.00 0.00 O -HETATM 2318 H1 HOH A 773 24.589 3.707 40.457 1.00 0.00 H -HETATM 2319 H2 HOH A 773 23.507 4.749 40.264 1.00 0.00 H -HETATM 2320 O HOH A 774 49.291 37.439 18.696 1.00 0.00 O -HETATM 2321 H1 HOH A 774 48.578 37.843 19.190 1.00 0.00 H -HETATM 2322 H2 HOH A 774 49.080 36.507 18.686 1.00 0.00 H -HETATM 2323 O HOH A 775 25.648 7.985 2.159 1.00 0.00 O -HETATM 2324 H1 HOH A 775 25.148 7.251 1.799 1.00 0.00 H -HETATM 2325 H2 HOH A 775 25.651 8.639 1.463 1.00 0.00 H -HETATM 2326 O HOH A 776 48.633 47.040 49.497 1.00 0.00 O -HETATM 2327 H1 HOH A 776 48.026 47.462 48.888 1.00 0.00 H -HETATM 2328 H2 HOH A 776 48.692 46.137 49.192 1.00 0.00 H -HETATM 2329 O HOH A 777 10.287 26.298 44.804 1.00 0.00 O -HETATM 2330 H1 HOH A 777 11.053 26.864 44.708 1.00 0.00 H -HETATM 2331 H2 HOH A 777 9.563 26.808 44.444 1.00 0.00 H -HETATM 2332 O HOH A 778 24.342 7.056 27.777 1.00 0.00 O -HETATM 2333 H1 HOH A 778 24.951 6.702 27.128 1.00 0.00 H -HETATM 2334 H2 HOH A 778 23.511 6.623 27.590 1.00 0.00 H -HETATM 2335 O HOH A 779 38.086 25.075 46.092 1.00 0.00 O -HETATM 2336 H1 HOH A 779 37.895 25.681 46.809 1.00 0.00 H -HETATM 2337 H2 HOH A 779 37.689 25.478 45.322 1.00 0.00 H -HETATM 2338 O HOH A 780 14.670 25.725 18.637 1.00 0.00 O -HETATM 2339 H1 HOH A 780 14.660 26.394 17.952 1.00 0.00 H -HETATM 2340 H2 HOH A 780 15.403 25.157 18.409 1.00 0.00 H -HETATM 2341 O HOH A 781 7.746 36.226 42.015 1.00 0.00 O -HETATM 2342 H1 HOH A 781 8.013 36.177 41.097 1.00 0.00 H -HETATM 2343 H2 HOH A 781 7.696 37.162 42.202 1.00 0.00 H -HETATM 2344 O HOH A 782 30.020 36.058 20.388 1.00 0.00 O -HETATM 2345 H1 HOH A 782 30.303 36.787 19.836 1.00 0.00 H -HETATM 2346 H2 HOH A 782 30.812 35.775 20.841 1.00 0.00 H -HETATM 2347 O HOH A 783 49.482 35.565 14.362 1.00 0.00 O -HETATM 2348 H1 HOH A 783 48.666 35.545 14.861 1.00 0.00 H -HETATM 2349 H2 HOH A 783 50.000 34.844 14.717 1.00 0.00 H -HETATM 2350 O HOH A 784 24.885 30.962 25.217 1.00 0.00 O -HETATM 2351 H1 HOH A 784 24.459 31.227 26.032 1.00 0.00 H -HETATM 2352 H2 HOH A 784 25.488 30.268 25.474 1.00 0.00 H -HETATM 2353 O HOH A 785 44.056 19.123 20.445 1.00 0.00 O -HETATM 2354 H1 HOH A 785 44.269 19.965 20.041 1.00 0.00 H -HETATM 2355 H2 HOH A 785 44.162 19.272 21.383 1.00 0.00 H -HETATM 2356 O HOH A 786 3.635 19.810 30.958 1.00 0.00 O -HETATM 2357 H1 HOH A 786 4.078 19.157 31.500 1.00 0.00 H -HETATM 2358 H2 HOH A 786 2.825 19.385 30.682 1.00 0.00 H -HETATM 2359 O HOH A 787 42.030 49.021 9.716 1.00 0.00 O -HETATM 2360 H1 HOH A 787 41.244 49.512 9.477 1.00 0.00 H -HETATM 2361 H2 HOH A 787 42.755 49.600 9.488 1.00 0.00 H -HETATM 2362 O HOH A 788 42.792 20.505 25.915 1.00 0.00 O -HETATM 2363 H1 HOH A 788 41.954 20.135 25.636 1.00 0.00 H -HETATM 2364 H2 HOH A 788 42.673 21.451 25.847 1.00 0.00 H -HETATM 2365 O HOH A 789 1.698 37.965 18.026 1.00 0.00 O -HETATM 2366 H1 HOH A 789 1.125 37.627 17.338 1.00 0.00 H -HETATM 2367 H2 HOH A 789 1.959 38.831 17.719 1.00 0.00 H -HETATM 2368 O HOH A 790 19.801 45.575 5.682 1.00 0.00 O -HETATM 2369 H1 HOH A 790 19.263 46.315 5.964 1.00 0.00 H -HETATM 2370 H2 HOH A 790 19.443 44.823 6.151 1.00 0.00 H -HETATM 2371 O HOH A 791 10.954 13.451 12.536 1.00 0.00 O -HETATM 2372 H1 HOH A 791 10.414 14.132 12.938 1.00 0.00 H -HETATM 2373 H2 HOH A 791 10.379 12.691 12.473 1.00 0.00 H -HETATM 2374 O HOH A 792 32.430 17.781 44.103 1.00 0.00 O -HETATM 2375 H1 HOH A 792 31.671 17.325 44.467 1.00 0.00 H -HETATM 2376 H2 HOH A 792 32.060 18.515 43.615 1.00 0.00 H -HETATM 2377 O HOH A 793 19.077 37.941 11.675 1.00 0.00 O -HETATM 2378 H1 HOH A 793 20.016 38.106 11.588 1.00 0.00 H -HETATM 2379 H2 HOH A 793 18.746 38.685 12.173 1.00 0.00 H -HETATM 2380 O HOH A 794 6.145 9.037 43.707 1.00 0.00 O -HETATM 2381 H1 HOH A 794 6.933 9.384 44.126 1.00 0.00 H -HETATM 2382 H2 HOH A 794 6.106 8.124 43.985 1.00 0.00 H -HETATM 2383 O HOH A 795 7.862 46.917 3.159 1.00 0.00 O -HETATM 2384 H1 HOH A 795 7.584 47.651 3.708 1.00 0.00 H -HETATM 2385 H2 HOH A 795 7.047 46.511 2.870 1.00 0.00 H -HETATM 2386 O HOH A 796 25.993 3.899 17.079 1.00 0.00 O -HETATM 2387 H1 HOH A 796 25.214 3.508 17.475 1.00 0.00 H -HETATM 2388 H2 HOH A 796 26.565 4.101 17.818 1.00 0.00 H -HETATM 2389 O HOH A 797 21.937 17.340 31.384 1.00 0.00 O -HETATM 2390 H1 HOH A 797 22.461 17.643 32.126 1.00 0.00 H -HETATM 2391 H2 HOH A 797 21.046 17.617 31.588 1.00 0.00 H -HETATM 2392 O HOH A 798 34.981 35.106 3.891 1.00 0.00 O -HETATM 2393 H1 HOH A 798 34.783 34.312 3.396 1.00 0.00 H -HETATM 2394 H2 HOH A 798 34.724 35.822 3.313 1.00 0.00 H -HETATM 2395 O HOH A 799 46.967 32.764 42.668 1.00 0.00 O -HETATM 2396 H1 HOH A 799 46.752 32.303 41.857 1.00 0.00 H -HETATM 2397 H2 HOH A 799 46.270 33.409 42.771 1.00 0.00 H -HETATM 2398 O HOH A 800 39.012 13.461 7.096 1.00 0.00 O -HETATM 2399 H1 HOH A 800 38.509 12.686 6.844 1.00 0.00 H -HETATM 2400 H2 HOH A 800 39.810 13.411 6.573 1.00 0.00 H -HETATM 2401 O HOH A 801 8.203 30.704 20.373 1.00 0.00 O -HETATM 2402 H1 HOH A 801 7.859 30.020 20.948 1.00 0.00 H -HETATM 2403 H2 HOH A 801 7.495 31.342 20.305 1.00 0.00 H -HETATM 2404 O HOH A 802 46.303 38.507 8.775 1.00 0.00 O -HETATM 2405 H1 HOH A 802 46.516 39.370 9.131 1.00 0.00 H -HETATM 2406 H2 HOH A 802 45.685 38.684 8.068 1.00 0.00 H -HETATM 2407 O HOH A 803 36.402 30.233 19.257 1.00 0.00 O -HETATM 2408 H1 HOH A 803 35.497 29.956 19.402 1.00 0.00 H -HETATM 2409 H2 HOH A 803 36.929 29.603 19.744 1.00 0.00 H -HETATM 2410 O HOH A 804 12.414 43.206 3.052 1.00 0.00 O -HETATM 2411 H1 HOH A 804 13.127 42.588 3.217 1.00 0.00 H -HETATM 2412 H2 HOH A 804 12.525 43.464 2.139 1.00 0.00 H -HETATM 2413 O HOH A 805 40.054 39.016 43.847 1.00 0.00 O -HETATM 2414 H1 HOH A 805 40.785 39.138 44.454 1.00 0.00 H -HETATM 2415 H2 HOH A 805 39.513 39.795 43.962 1.00 0.00 H -HETATM 2416 O HOH A 806 39.828 43.519 28.902 1.00 0.00 O -HETATM 2417 H1 HOH A 806 40.180 44.405 28.985 1.00 0.00 H -HETATM 2418 H2 HOH A 806 38.894 43.643 28.743 1.00 0.00 H -HETATM 2419 O HOH A 807 27.807 1.027 3.088 1.00 0.00 O -HETATM 2420 H1 HOH A 807 27.855 0.170 3.513 1.00 0.00 H -HETATM 2421 H2 HOH A 807 28.665 1.144 2.684 1.00 0.00 H -HETATM 2422 O HOH A 808 20.718 27.039 26.802 1.00 0.00 O -HETATM 2423 H1 HOH A 808 21.266 27.701 26.379 1.00 0.00 H -HETATM 2424 H2 HOH A 808 21.024 26.208 26.444 1.00 0.00 H -HETATM 2425 O HOH A 809 15.864 3.982 44.207 1.00 0.00 O -HETATM 2426 H1 HOH A 809 16.666 4.250 44.656 1.00 0.00 H -HETATM 2427 H2 HOH A 809 15.227 3.855 44.907 1.00 0.00 H -HETATM 2428 O HOH A 810 7.489 26.389 48.726 1.00 0.00 O -HETATM 2429 H1 HOH A 810 7.305 26.814 49.564 1.00 0.00 H -HETATM 2430 H2 HOH A 810 7.331 25.461 48.885 1.00 0.00 H -HETATM 2431 O HOH A 811 38.241 14.369 23.454 1.00 0.00 O -HETATM 2432 H1 HOH A 811 38.852 13.886 22.898 1.00 0.00 H -HETATM 2433 H2 HOH A 811 38.199 15.241 23.065 1.00 0.00 H -HETATM 2434 O HOH A 812 28.542 38.933 21.683 1.00 0.00 O -HETATM 2435 H1 HOH A 812 28.048 39.060 22.493 1.00 0.00 H -HETATM 2436 H2 HOH A 812 29.316 39.485 21.782 1.00 0.00 H -HETATM 2437 O HOH A 813 44.943 18.926 0.212 1.00 0.00 O -HETATM 2438 H1 HOH A 813 44.739 19.857 0.297 1.00 0.00 H -HETATM 2439 H2 HOH A 813 45.644 18.773 0.843 1.00 0.00 H -HETATM 2440 O HOH A 814 11.270 40.986 6.911 1.00 0.00 O -HETATM 2441 H1 HOH A 814 11.969 40.990 7.565 1.00 0.00 H -HETATM 2442 H2 HOH A 814 10.624 41.605 7.244 1.00 0.00 H -HETATM 2443 O HOH A 815 0.590 15.218 25.155 1.00 0.00 O -HETATM 2444 H1 HOH A 815 0.586 14.633 24.397 1.00 0.00 H -HETATM 2445 H2 HOH A 815 1.053 15.998 24.856 1.00 0.00 H -HETATM 2446 O HOH A 816 44.299 5.399 25.542 1.00 0.00 O -HETATM 2447 H1 HOH A 816 45.187 5.244 25.219 1.00 0.00 H -HETATM 2448 H2 HOH A 816 43.764 4.738 25.105 1.00 0.00 H -HETATM 2449 O HOH A 817 46.748 11.887 23.908 1.00 0.00 O -HETATM 2450 H1 HOH A 817 46.952 12.381 23.113 1.00 0.00 H -HETATM 2451 H2 HOH A 817 46.835 10.971 23.652 1.00 0.00 H -HETATM 2452 O HOH A 818 20.090 11.905 39.445 1.00 0.00 O -HETATM 2453 H1 HOH A 818 19.747 12.290 40.252 1.00 0.00 H -HETATM 2454 H2 HOH A 818 20.958 12.292 39.343 1.00 0.00 H -HETATM 2455 O HOH A 819 9.652 29.609 18.326 1.00 0.00 O -HETATM 2456 H1 HOH A 819 10.596 29.760 18.373 1.00 0.00 H -HETATM 2457 H2 HOH A 819 9.458 29.055 19.081 1.00 0.00 H -HETATM 2458 O HOH A 820 26.957 23.795 6.142 1.00 0.00 O -HETATM 2459 H1 HOH A 820 27.462 24.608 6.167 1.00 0.00 H -HETATM 2460 H2 HOH A 820 27.249 23.355 5.346 1.00 0.00 H -HETATM 2461 O HOH A 821 40.657 16.881 14.991 1.00 0.00 O -HETATM 2462 H1 HOH A 821 40.884 16.940 15.919 1.00 0.00 H -HETATM 2463 H2 HOH A 821 41.480 16.665 14.555 1.00 0.00 H -HETATM 2464 O HOH A 822 8.205 35.544 16.937 1.00 0.00 O -HETATM 2465 H1 HOH A 822 7.375 35.973 17.143 1.00 0.00 H -HETATM 2466 H2 HOH A 822 7.974 34.630 16.783 1.00 0.00 H -HETATM 2467 O HOH A 823 0.806 11.329 33.314 1.00 0.00 O -HETATM 2468 H1 HOH A 823 1.436 10.730 32.912 1.00 0.00 H -HETATM 2469 H2 HOH A 823 0.062 11.334 32.715 1.00 0.00 H -HETATM 2470 O HOH A 824 36.996 23.151 43.647 1.00 0.00 O -HETATM 2471 H1 HOH A 824 37.465 22.405 43.271 1.00 0.00 H -HETATM 2472 H2 HOH A 824 37.549 23.906 43.454 1.00 0.00 H -HETATM 2473 O HOH A 825 23.110 26.786 39.841 1.00 0.00 O -HETATM 2474 H1 HOH A 825 23.664 26.859 39.064 1.00 0.00 H -HETATM 2475 H2 HOH A 825 23.100 27.666 40.214 1.00 0.00 H -HETATM 2476 O HOH A 826 33.749 42.420 36.860 1.00 0.00 O -HETATM 2477 H1 HOH A 826 34.705 42.383 36.867 1.00 0.00 H -HETATM 2478 H2 HOH A 826 33.491 41.865 36.126 1.00 0.00 H -HETATM 2479 O HOH A 827 19.538 22.125 40.252 1.00 0.00 O -HETATM 2480 H1 HOH A 827 19.338 22.280 41.176 1.00 0.00 H -HETATM 2481 H2 HOH A 827 20.470 22.316 40.171 1.00 0.00 H -HETATM 2482 O HOH A 828 31.324 46.078 14.973 1.00 0.00 O -HETATM 2483 H1 HOH A 828 31.362 46.846 15.542 1.00 0.00 H -HETATM 2484 H2 HOH A 828 31.824 46.327 14.198 1.00 0.00 H -HETATM 2485 O HOH A 829 47.618 15.425 11.801 1.00 0.00 O -HETATM 2486 H1 HOH A 829 48.503 15.075 11.902 1.00 0.00 H -HETATM 2487 H2 HOH A 829 47.402 15.789 12.657 1.00 0.00 H -HETATM 2488 O HOH A 830 1.306 42.810 28.641 1.00 0.00 O -HETATM 2489 H1 HOH A 830 1.841 43.602 28.593 1.00 0.00 H -HETATM 2490 H2 HOH A 830 1.842 42.186 29.127 1.00 0.00 H -HETATM 2491 O HOH A 831 44.504 14.528 23.989 1.00 0.00 O -HETATM 2492 H1 HOH A 831 45.354 14.629 24.418 1.00 0.00 H -HETATM 2493 H2 HOH A 831 43.946 15.183 24.404 1.00 0.00 H -HETATM 2494 O HOH A 832 22.472 6.670 24.711 1.00 0.00 O -HETATM 2495 H1 HOH A 832 22.831 7.212 25.414 1.00 0.00 H -HETATM 2496 H2 HOH A 832 21.548 6.569 24.932 1.00 0.00 H -HETATM 2497 O HOH A 833 48.312 18.493 36.456 1.00 0.00 O -HETATM 2498 H1 HOH A 833 49.254 18.467 36.624 1.00 0.00 H -HETATM 2499 H2 HOH A 833 48.225 18.987 35.643 1.00 0.00 H -HETATM 2500 O HOH A 834 45.938 28.285 16.488 1.00 0.00 O -HETATM 2501 H1 HOH A 834 46.051 27.464 16.008 1.00 0.00 H -HETATM 2502 H2 HOH A 834 46.624 28.272 17.154 1.00 0.00 H -HETATM 2503 O HOH A 835 6.217 44.948 30.390 1.00 0.00 O -HETATM 2504 H1 HOH A 835 5.411 44.499 30.135 1.00 0.00 H -HETATM 2505 H2 HOH A 835 6.210 44.934 31.345 1.00 0.00 H -HETATM 2506 O HOH A 836 17.963 22.725 3.997 1.00 0.00 O -HETATM 2507 H1 HOH A 836 17.237 22.161 3.727 1.00 0.00 H -HETATM 2508 H2 HOH A 836 18.679 22.495 3.408 1.00 0.00 H -HETATM 2509 O HOH A 837 45.158 18.668 34.494 1.00 0.00 O -HETATM 2510 H1 HOH A 837 45.902 18.692 33.891 1.00 0.00 H -HETATM 2511 H2 HOH A 837 44.587 17.986 34.146 1.00 0.00 H -HETATM 2512 O HOH A 838 10.259 1.629 29.640 1.00 0.00 O -HETATM 2513 H1 HOH A 838 9.585 1.711 28.965 1.00 0.00 H -HETATM 2514 H2 HOH A 838 10.977 1.169 29.210 1.00 0.00 H -HETATM 2515 O HOH A 839 36.427 21.697 34.495 1.00 0.00 O -HETATM 2516 H1 HOH A 839 36.153 21.019 33.877 1.00 0.00 H -HETATM 2517 H2 HOH A 839 36.079 22.510 34.131 1.00 0.00 H -HETATM 2518 O HOH A 840 43.233 4.973 42.939 1.00 0.00 O -HETATM 2519 H1 HOH A 840 43.845 4.307 43.252 1.00 0.00 H -HETATM 2520 H2 HOH A 840 43.502 5.775 43.383 1.00 0.00 H -HETATM 2521 O HOH A 841 46.747 9.137 14.735 1.00 0.00 O -HETATM 2522 H1 HOH A 841 45.926 9.534 14.444 1.00 0.00 H -HETATM 2523 H2 HOH A 841 46.493 8.543 15.439 1.00 0.00 H -HETATM 2524 O HOH A 842 46.824 12.292 44.166 1.00 0.00 O -HETATM 2525 H1 HOH A 842 47.407 12.219 44.922 1.00 0.00 H -HETATM 2526 H2 HOH A 842 45.987 12.572 44.532 1.00 0.00 H -HETATM 2527 O HOH A 843 9.749 22.599 6.860 1.00 0.00 O -HETATM 2528 H1 HOH A 843 9.924 23.407 7.343 1.00 0.00 H -HETATM 2529 H2 HOH A 843 9.844 22.842 5.941 1.00 0.00 H -HETATM 2530 O HOH A 844 48.084 2.213 20.654 1.00 0.00 O -HETATM 2531 H1 HOH A 844 47.839 3.138 20.634 1.00 0.00 H -HETATM 2532 H2 HOH A 844 48.718 2.115 19.946 1.00 0.00 H -HETATM 2533 O HOH A 845 20.685 11.197 34.541 1.00 0.00 O -HETATM 2534 H1 HOH A 845 21.317 10.930 35.210 1.00 0.00 H -HETATM 2535 H2 HOH A 845 21.205 11.668 33.893 1.00 0.00 H -HETATM 2536 O HOH A 846 9.962 1.878 37.010 1.00 0.00 O -HETATM 2537 H1 HOH A 846 9.618 2.611 36.500 1.00 0.00 H -HETATM 2538 H2 HOH A 846 10.739 1.594 36.532 1.00 0.00 H -HETATM 2539 O HOH A 847 2.578 26.921 46.341 1.00 0.00 O -HETATM 2540 H1 HOH A 847 2.394 26.243 46.992 1.00 0.00 H -HETATM 2541 H2 HOH A 847 2.587 27.737 46.838 1.00 0.00 H -HETATM 2542 O HOH A 848 20.485 24.161 12.334 1.00 0.00 O -HETATM 2543 H1 HOH A 848 21.328 24.566 12.129 1.00 0.00 H -HETATM 2544 H2 HOH A 848 19.863 24.586 11.746 1.00 0.00 H -HETATM 2545 O HOH A 849 17.745 8.515 24.574 1.00 0.00 O -HETATM 2546 H1 HOH A 849 16.972 8.889 24.999 1.00 0.00 H -HETATM 2547 H2 HOH A 849 17.918 7.708 25.054 1.00 0.00 H -HETATM 2548 O HOH A 850 33.574 19.614 44.778 1.00 0.00 O -HETATM 2549 H1 HOH A 850 33.934 19.653 43.892 1.00 0.00 H -HETATM 2550 H2 HOH A 850 33.622 20.514 45.098 1.00 0.00 H -HETATM 2551 O HOH A 851 40.312 33.176 40.716 1.00 0.00 O -HETATM 2552 H1 HOH A 851 40.052 32.535 41.378 1.00 0.00 H -HETATM 2553 H2 HOH A 851 41.263 33.099 40.665 1.00 0.00 H -HETATM 2554 O HOH A 852 48.923 47.609 27.240 1.00 0.00 O -HETATM 2555 H1 HOH A 852 48.792 46.826 26.704 1.00 0.00 H -HETATM 2556 H2 HOH A 852 48.130 48.126 27.109 1.00 0.00 H -HETATM 2557 O HOH A 853 24.652 16.899 20.132 1.00 0.00 O -HETATM 2558 H1 HOH A 853 25.200 16.223 19.734 1.00 0.00 H -HETATM 2559 H2 HOH A 853 24.096 17.210 19.419 1.00 0.00 H -HETATM 2560 O HOH A 854 2.622 46.693 40.304 1.00 0.00 O -HETATM 2561 H1 HOH A 854 2.908 47.371 40.916 1.00 0.00 H -HETATM 2562 H2 HOH A 854 1.749 46.448 40.605 1.00 0.00 H -HETATM 2563 O HOH A 855 48.770 19.048 26.592 1.00 0.00 O -HETATM 2564 H1 HOH A 855 49.503 18.984 25.979 1.00 0.00 H -HETATM 2565 H2 HOH A 855 48.543 18.141 26.792 1.00 0.00 H -HETATM 2566 O HOH A 856 7.424 21.267 4.658 1.00 0.00 O -HETATM 2567 H1 HOH A 856 8.087 21.862 5.009 1.00 0.00 H -HETATM 2568 H2 HOH A 856 7.910 20.481 4.415 1.00 0.00 H -HETATM 2569 O HOH A 857 47.461 45.600 15.359 1.00 0.00 O -HETATM 2570 H1 HOH A 857 46.997 46.435 15.427 1.00 0.00 H -HETATM 2571 H2 HOH A 857 48.177 45.669 15.987 1.00 0.00 H -HETATM 2572 O HOH A 858 8.743 24.275 46.904 1.00 0.00 O -HETATM 2573 H1 HOH A 858 8.371 25.129 46.683 1.00 0.00 H -HETATM 2574 H2 HOH A 858 8.212 23.647 46.418 1.00 0.00 H -HETATM 2575 O HOH A 859 48.187 0.438 12.227 1.00 0.00 O -HETATM 2576 H1 HOH A 859 47.550 1.139 12.369 1.00 0.00 H -HETATM 2577 H2 HOH A 859 48.262 0.005 13.075 1.00 0.00 H -HETATM 2578 O HOH A 860 43.778 8.042 1.615 1.00 0.00 O -HETATM 2579 H1 HOH A 860 44.410 7.608 2.188 1.00 0.00 H -HETATM 2580 H2 HOH A 860 44.080 7.847 0.730 1.00 0.00 H -HETATM 2581 O HOH A 861 18.183 17.728 28.677 1.00 0.00 O -HETATM 2582 H1 HOH A 861 18.696 16.986 28.356 1.00 0.00 H -HETATM 2583 H2 HOH A 861 18.721 18.494 28.486 1.00 0.00 H -HETATM 2584 O HOH A 862 4.658 13.353 1.444 1.00 0.00 O -HETATM 2585 H1 HOH A 862 4.265 14.201 1.653 1.00 0.00 H -HETATM 2586 H2 HOH A 862 3.944 12.842 1.068 1.00 0.00 H -HETATM 2587 O HOH A 863 3.536 4.661 49.176 1.00 0.00 O -HETATM 2588 H1 HOH A 863 3.483 3.989 48.496 1.00 0.00 H -HETATM 2589 H2 HOH A 863 3.063 4.291 49.919 1.00 0.00 H -HETATM 2590 O HOH A 864 25.686 34.602 15.081 1.00 0.00 O -HETATM 2591 H1 HOH A 864 26.511 35.088 15.070 1.00 0.00 H -HETATM 2592 H2 HOH A 864 25.013 35.271 15.188 1.00 0.00 H -HETATM 2593 O HOH A 865 34.401 43.608 27.522 1.00 0.00 O -HETATM 2594 H1 HOH A 865 35.028 43.623 28.246 1.00 0.00 H -HETATM 2595 H2 HOH A 865 33.646 44.096 27.846 1.00 0.00 H -HETATM 2596 O HOH A 866 33.795 35.334 36.106 1.00 0.00 O -HETATM 2597 H1 HOH A 866 34.387 35.456 35.364 1.00 0.00 H -HETATM 2598 H2 HOH A 866 33.717 34.386 36.200 1.00 0.00 H -HETATM 2599 O HOH A 867 48.179 48.434 30.545 1.00 0.00 O -HETATM 2600 H1 HOH A 867 47.666 49.133 30.137 1.00 0.00 H -HETATM 2601 H2 HOH A 867 48.960 48.359 30.000 1.00 0.00 H -HETATM 2602 O HOH A 868 39.733 47.065 13.868 1.00 0.00 O -HETATM 2603 H1 HOH A 868 40.562 46.589 13.812 1.00 0.00 H -HETATM 2604 H2 HOH A 868 39.712 47.409 14.759 1.00 0.00 H -HETATM 2605 O HOH A 869 24.338 8.917 35.485 1.00 0.00 O -HETATM 2606 H1 HOH A 869 25.110 9.096 36.022 1.00 0.00 H -HETATM 2607 H2 HOH A 869 23.618 9.341 35.949 1.00 0.00 H -HETATM 2608 O HOH A 870 47.145 26.330 45.585 1.00 0.00 O -HETATM 2609 H1 HOH A 870 47.061 25.666 46.269 1.00 0.00 H -HETATM 2610 H2 HOH A 870 47.795 26.943 45.922 1.00 0.00 H -HETATM 2611 O HOH A 871 25.489 42.023 25.920 1.00 0.00 O -HETATM 2612 H1 HOH A 871 25.887 41.410 25.302 1.00 0.00 H -HETATM 2613 H2 HOH A 871 25.077 42.687 25.370 1.00 0.00 H -HETATM 2614 O HOH A 872 6.296 14.202 35.748 1.00 0.00 O -HETATM 2615 H1 HOH A 872 5.808 13.579 35.209 1.00 0.00 H -HETATM 2616 H2 HOH A 872 7.060 14.431 35.222 1.00 0.00 H -HETATM 2617 O HOH A 873 21.258 14.752 4.505 1.00 0.00 O -HETATM 2618 H1 HOH A 873 22.202 14.817 4.651 1.00 0.00 H -HETATM 2619 H2 HOH A 873 21.161 14.054 3.860 1.00 0.00 H -HETATM 2620 O HOH A 874 20.905 17.581 14.608 1.00 0.00 O -HETATM 2621 H1 HOH A 874 21.430 18.381 14.560 1.00 0.00 H -HETATM 2622 H2 HOH A 874 21.539 16.886 14.772 1.00 0.00 H -HETATM 2623 O HOH A 875 43.742 2.397 7.378 1.00 0.00 O -HETATM 2624 H1 HOH A 875 43.610 1.550 6.951 1.00 0.00 H -HETATM 2625 H2 HOH A 875 43.106 2.978 6.964 1.00 0.00 H -HETATM 2626 O HOH A 876 34.999 30.040 22.085 1.00 0.00 O -HETATM 2627 H1 HOH A 876 35.539 29.300 22.362 1.00 0.00 H -HETATM 2628 H2 HOH A 876 35.447 30.809 22.433 1.00 0.00 H -HETATM 2629 O HOH A 877 42.421 27.233 44.436 1.00 0.00 O -HETATM 2630 H1 HOH A 877 42.382 27.891 43.741 1.00 0.00 H -HETATM 2631 H2 HOH A 877 42.174 26.415 44.009 1.00 0.00 H -HETATM 2632 O HOH A 878 7.368 6.179 21.370 1.00 0.00 O -HETATM 2633 H1 HOH A 878 7.095 7.089 21.484 1.00 0.00 H -HETATM 2634 H2 HOH A 878 6.552 5.684 21.331 1.00 0.00 H -HETATM 2635 O HOH A 879 49.173 35.358 29.350 1.00 0.00 O -HETATM 2636 H1 HOH A 879 48.804 34.499 29.142 1.00 0.00 H -HETATM 2637 H2 HOH A 879 48.618 35.696 30.050 1.00 0.00 H -HETATM 2638 O HOH A 880 15.959 33.070 27.095 1.00 0.00 O -HETATM 2639 H1 HOH A 880 16.196 32.150 27.212 1.00 0.00 H -HETATM 2640 H2 HOH A 880 15.032 33.112 27.326 1.00 0.00 H -HETATM 2641 O HOH A 881 28.336 45.944 36.290 1.00 0.00 O -HETATM 2642 H1 HOH A 881 27.687 45.485 36.823 1.00 0.00 H -HETATM 2643 H2 HOH A 881 29.140 45.909 36.806 1.00 0.00 H -HETATM 2644 O HOH A 882 45.536 40.543 40.496 1.00 0.00 O -HETATM 2645 H1 HOH A 882 44.763 41.091 40.355 1.00 0.00 H -HETATM 2646 H2 HOH A 882 45.522 39.916 39.775 1.00 0.00 H -HETATM 2647 O HOH A 883 3.623 8.119 37.292 1.00 0.00 O -HETATM 2648 H1 HOH A 883 3.622 7.945 36.350 1.00 0.00 H -HETATM 2649 H2 HOH A 883 3.294 9.012 37.373 1.00 0.00 H -HETATM 2650 O HOH A 884 44.864 33.349 39.300 1.00 0.00 O -HETATM 2651 H1 HOH A 884 45.270 32.727 38.695 1.00 0.00 H -HETATM 2652 H2 HOH A 884 45.336 34.168 39.157 1.00 0.00 H -HETATM 2653 O HOH A 885 42.829 43.341 44.847 1.00 0.00 O -HETATM 2654 H1 HOH A 885 42.959 43.442 45.790 1.00 0.00 H -HETATM 2655 H2 HOH A 885 42.264 42.576 44.761 1.00 0.00 H -HETATM 2656 O HOH A 886 30.521 41.470 18.726 1.00 0.00 O -HETATM 2657 H1 HOH A 886 30.074 40.671 19.006 1.00 0.00 H -HETATM 2658 H2 HOH A 886 30.610 41.989 19.523 1.00 0.00 H -HETATM 2659 O HOH A 887 38.519 16.462 19.905 1.00 0.00 O -HETATM 2660 H1 HOH A 887 39.308 16.241 19.410 1.00 0.00 H -HETATM 2661 H2 HOH A 887 37.800 16.108 19.385 1.00 0.00 H -HETATM 2662 O HOH A 888 24.894 33.533 24.652 1.00 0.00 O -HETATM 2663 H1 HOH A 888 24.113 33.629 24.107 1.00 0.00 H -HETATM 2664 H2 HOH A 888 25.461 34.256 24.391 1.00 0.00 H -HETATM 2665 O HOH A 889 27.218 30.385 19.119 1.00 0.00 O -HETATM 2666 H1 HOH A 889 26.677 29.609 19.271 1.00 0.00 H -HETATM 2667 H2 HOH A 889 26.806 30.826 18.378 1.00 0.00 H -HETATM 2668 O HOH A 890 42.941 18.302 48.968 1.00 0.00 O -HETATM 2669 H1 HOH A 890 42.357 17.825 48.377 1.00 0.00 H -HETATM 2670 H2 HOH A 890 42.937 19.199 48.639 1.00 0.00 H -HETATM 2671 O HOH A 891 8.142 18.799 33.102 1.00 0.00 O -HETATM 2672 H1 HOH A 891 8.173 18.212 32.345 1.00 0.00 H -HETATM 2673 H2 HOH A 891 9.058 18.936 33.338 1.00 0.00 H -HETATM 2674 O HOH A 892 18.334 37.835 1.819 1.00 0.00 O -HETATM 2675 H1 HOH A 892 17.721 38.480 1.465 1.00 0.00 H -HETATM 2676 H2 HOH A 892 18.087 37.012 1.401 1.00 0.00 H -HETATM 2677 O HOH A 893 40.431 31.745 13.652 1.00 0.00 O -HETATM 2678 H1 HOH A 893 40.731 32.475 14.195 1.00 0.00 H -HETATM 2679 H2 HOH A 893 39.527 31.597 13.924 1.00 0.00 H -HETATM 2680 O HOH A 894 22.062 39.697 19.618 1.00 0.00 O -HETATM 2681 H1 HOH A 894 21.110 39.661 19.524 1.00 0.00 H -HETATM 2682 H2 HOH A 894 22.349 40.309 18.942 1.00 0.00 H -HETATM 2683 O HOH A 895 47.438 1.970 9.491 1.00 0.00 O -HETATM 2684 H1 HOH A 895 47.434 2.858 9.133 1.00 0.00 H -HETATM 2685 H2 HOH A 895 46.516 1.723 9.533 1.00 0.00 H -HETATM 2686 O HOH A 896 36.207 29.676 40.318 1.00 0.00 O -HETATM 2687 H1 HOH A 896 36.550 30.433 39.842 1.00 0.00 H -HETATM 2688 H2 HOH A 896 35.258 29.766 40.263 1.00 0.00 H -HETATM 2689 O HOH A 897 5.569 17.249 43.367 1.00 0.00 O -HETATM 2690 H1 HOH A 897 4.913 17.762 42.895 1.00 0.00 H -HETATM 2691 H2 HOH A 897 6.019 17.884 43.921 1.00 0.00 H -HETATM 2692 O HOH A 898 39.996 29.403 14.394 1.00 0.00 O -HETATM 2693 H1 HOH A 898 40.566 28.764 13.966 1.00 0.00 H -HETATM 2694 H2 HOH A 898 39.446 28.885 14.978 1.00 0.00 H -HETATM 2695 O HOH A 899 47.901 18.798 30.935 1.00 0.00 O -HETATM 2696 H1 HOH A 899 48.096 19.082 30.042 1.00 0.00 H -HETATM 2697 H2 HOH A 899 48.115 17.867 30.944 1.00 0.00 H -HETATM 2698 O HOH A 900 22.874 24.632 48.579 1.00 0.00 O -HETATM 2699 H1 HOH A 900 22.813 23.911 47.951 1.00 0.00 H -HETATM 2700 H2 HOH A 900 22.229 25.269 48.279 1.00 0.00 H -HETATM 2701 O HOH A 901 16.429 11.660 18.540 1.00 0.00 O -HETATM 2702 H1 HOH A 901 15.894 12.149 17.915 1.00 0.00 H -HETATM 2703 H2 HOH A 901 17.292 11.613 18.135 1.00 0.00 H -HETATM 2704 O HOH A 902 31.629 20.321 17.198 1.00 0.00 O -HETATM 2705 H1 HOH A 902 31.596 19.981 18.092 1.00 0.00 H -HETATM 2706 H2 HOH A 902 32.538 20.199 16.927 1.00 0.00 H -HETATM 2707 O HOH A 903 8.321 7.357 31.985 1.00 0.00 O -HETATM 2708 H1 HOH A 903 8.486 6.570 32.505 1.00 0.00 H -HETATM 2709 H2 HOH A 903 7.533 7.739 32.367 1.00 0.00 H -HETATM 2710 O HOH A 904 41.778 14.892 35.181 1.00 0.00 O -HETATM 2711 H1 HOH A 904 41.139 15.590 35.036 1.00 0.00 H -HETATM 2712 H2 HOH A 904 41.938 14.903 36.123 1.00 0.00 H -HETATM 2713 O HOH A 905 30.349 43.027 7.951 1.00 0.00 O -HETATM 2714 H1 HOH A 905 29.620 42.954 7.334 1.00 0.00 H -HETATM 2715 H2 HOH A 905 30.892 43.731 7.602 1.00 0.00 H -HETATM 2716 O HOH A 906 0.831 30.870 11.346 1.00 0.00 O -HETATM 2717 H1 HOH A 906 1.370 31.458 10.817 1.00 0.00 H -HETATM 2718 H2 HOH A 906 1.432 30.186 11.636 1.00 0.00 H -HETATM 2719 O HOH A 907 38.569 46.521 3.447 1.00 0.00 O -HETATM 2720 H1 HOH A 907 39.342 46.883 3.882 1.00 0.00 H -HETATM 2721 H2 HOH A 907 38.794 45.609 3.274 1.00 0.00 H -HETATM 2722 O HOH A 908 16.141 11.172 25.952 1.00 0.00 O -HETATM 2723 H1 HOH A 908 16.418 11.275 26.862 1.00 0.00 H -HETATM 2724 H2 HOH A 908 15.188 11.233 25.981 1.00 0.00 H -HETATM 2725 O HOH A 909 21.787 2.717 32.686 1.00 0.00 O -HETATM 2726 H1 HOH A 909 21.433 3.309 33.350 1.00 0.00 H -HETATM 2727 H2 HOH A 909 21.288 1.910 32.792 1.00 0.00 H -HETATM 2728 O HOH A 910 47.133 12.210 1.151 1.00 0.00 O -HETATM 2729 H1 HOH A 910 47.672 12.593 1.843 1.00 0.00 H -HETATM 2730 H2 HOH A 910 47.187 12.834 0.429 1.00 0.00 H -HETATM 2731 O HOH A 911 14.830 21.149 19.626 1.00 0.00 O -HETATM 2732 H1 HOH A 911 15.165 21.521 20.442 1.00 0.00 H -HETATM 2733 H2 HOH A 911 13.917 21.429 19.590 1.00 0.00 H -HETATM 2734 O HOH A 912 41.488 41.004 21.819 1.00 0.00 O -HETATM 2735 H1 HOH A 912 41.782 41.899 21.652 1.00 0.00 H -HETATM 2736 H2 HOH A 912 41.636 40.871 22.753 1.00 0.00 H -HETATM 2737 O HOH A 913 11.072 12.423 2.201 1.00 0.00 O -HETATM 2738 H1 HOH A 913 11.591 12.223 2.981 1.00 0.00 H -HETATM 2739 H2 HOH A 913 10.881 11.571 1.813 1.00 0.00 H -HETATM 2740 O HOH A 914 17.301 33.297 42.042 1.00 0.00 O -HETATM 2741 H1 HOH A 914 16.715 32.735 42.548 1.00 0.00 H -HETATM 2742 H2 HOH A 914 18.168 33.138 42.412 1.00 0.00 H -HETATM 2743 O HOH A 915 14.514 44.094 6.822 1.00 0.00 O -HETATM 2744 H1 HOH A 915 15.234 44.291 6.222 1.00 0.00 H -HETATM 2745 H2 HOH A 915 14.135 43.284 6.488 1.00 0.00 H -HETATM 2746 O HOH A 916 22.414 36.701 45.538 1.00 0.00 O -HETATM 2747 H1 HOH A 916 21.758 36.497 46.205 1.00 0.00 H -HETATM 2748 H2 HOH A 916 22.279 36.044 44.857 1.00 0.00 H -HETATM 2749 O HOH A 917 47.005 19.487 8.484 1.00 0.00 O -HETATM 2750 H1 HOH A 917 46.668 19.342 9.369 1.00 0.00 H -HETATM 2751 H2 HOH A 917 47.108 18.610 8.118 1.00 0.00 H -HETATM 2752 O HOH A 918 8.408 22.176 30.091 1.00 0.00 O -HETATM 2753 H1 HOH A 918 8.673 21.465 30.675 1.00 0.00 H -HETATM 2754 H2 HOH A 918 8.803 21.957 29.249 1.00 0.00 H -HETATM 2755 O HOH A 919 14.164 42.800 24.798 1.00 0.00 O -HETATM 2756 H1 HOH A 919 13.719 42.654 25.633 1.00 0.00 H -HETATM 2757 H2 HOH A 919 14.611 41.975 24.616 1.00 0.00 H -HETATM 2758 O HOH A 920 3.619 32.692 23.510 1.00 0.00 O -HETATM 2759 H1 HOH A 920 3.469 33.415 22.901 1.00 0.00 H -HETATM 2760 H2 HOH A 920 4.440 32.299 23.221 1.00 0.00 H -HETATM 2761 O HOH A 921 48.074 5.496 16.082 1.00 0.00 O -HETATM 2762 H1 HOH A 921 47.934 6.122 16.792 1.00 0.00 H -HETATM 2763 H2 HOH A 921 48.773 4.926 16.396 1.00 0.00 H -HETATM 2764 O HOH A 922 6.490 7.879 38.519 1.00 0.00 O -HETATM 2765 H1 HOH A 922 7.020 7.696 39.296 1.00 0.00 H -HETATM 2766 H2 HOH A 922 5.750 8.387 38.847 1.00 0.00 H -HETATM 2767 O HOH A 923 8.353 37.301 32.595 1.00 0.00 O -HETATM 2768 H1 HOH A 923 8.160 36.594 33.212 1.00 0.00 H -HETATM 2769 H2 HOH A 923 9.185 37.662 32.894 1.00 0.00 H -HETATM 2770 O HOH A 924 19.118 19.033 32.489 1.00 0.00 O -HETATM 2771 H1 HOH A 924 20.021 19.228 32.739 1.00 0.00 H -HETATM 2772 H2 HOH A 924 19.068 18.078 32.492 1.00 0.00 H -HETATM 2773 O HOH A 925 37.755 27.769 37.018 1.00 0.00 O -HETATM 2774 H1 HOH A 925 37.305 26.981 37.324 1.00 0.00 H -HETATM 2775 H2 HOH A 925 38.280 27.474 36.276 1.00 0.00 H -HETATM 2776 O HOH A 926 14.237 49.097 17.020 1.00 0.00 O -HETATM 2777 H1 HOH A 926 15.149 49.182 17.297 1.00 0.00 H -HETATM 2778 H2 HOH A 926 13.968 48.236 17.336 1.00 0.00 H -HETATM 2779 O HOH A 927 13.688 28.157 3.718 1.00 0.00 O -HETATM 2780 H1 HOH A 927 13.220 27.587 3.108 1.00 0.00 H -HETATM 2781 H2 HOH A 927 13.534 29.041 3.389 1.00 0.00 H -HETATM 2782 O HOH A 928 47.064 15.965 44.172 1.00 0.00 O -HETATM 2783 H1 HOH A 928 46.807 16.198 43.279 1.00 0.00 H -HETATM 2784 H2 HOH A 928 47.623 16.684 44.458 1.00 0.00 H -HETATM 2785 O HOH A 929 4.002 37.220 12.218 1.00 0.00 O -HETATM 2786 H1 HOH A 929 3.352 37.131 11.521 1.00 0.00 H -HETATM 2787 H2 HOH A 929 4.546 37.958 11.948 1.00 0.00 H -HETATM 2788 O HOH A 930 24.378 5.575 44.590 1.00 0.00 O -HETATM 2789 H1 HOH A 930 25.272 5.296 44.392 1.00 0.00 H -HETATM 2790 H2 HOH A 930 24.106 6.078 43.825 1.00 0.00 H -HETATM 2791 O HOH A 931 28.237 6.620 41.782 1.00 0.00 O -HETATM 2792 H1 HOH A 931 27.517 7.119 42.167 1.00 0.00 H -HETATM 2793 H2 HOH A 931 28.062 5.714 42.029 1.00 0.00 H -HETATM 2794 O HOH A 932 38.593 1.459 46.827 1.00 0.00 O -HETATM 2795 H1 HOH A 932 38.430 0.743 47.441 1.00 0.00 H -HETATM 2796 H2 HOH A 932 37.753 1.603 46.394 1.00 0.00 H -HETATM 2797 O HOH A 933 20.266 30.580 14.205 1.00 0.00 O -HETATM 2798 H1 HOH A 933 19.740 30.658 15.001 1.00 0.00 H -HETATM 2799 H2 HOH A 933 19.806 31.112 13.558 1.00 0.00 H -HETATM 2800 O HOH A 934 2.782 3.820 41.183 1.00 0.00 O -HETATM 2801 H1 HOH A 934 3.356 3.974 40.433 1.00 0.00 H -HETATM 2802 H2 HOH A 934 3.190 3.098 41.656 1.00 0.00 H -HETATM 2803 O HOH A 935 32.224 20.114 47.593 1.00 0.00 O -HETATM 2804 H1 HOH A 935 31.718 19.995 46.789 1.00 0.00 H -HETATM 2805 H2 HOH A 935 33.053 19.671 47.425 1.00 0.00 H -HETATM 2806 O HOH A 936 49.901 37.036 9.913 1.00 0.00 O -HETATM 2807 H1 HOH A 936 49.344 37.145 10.684 1.00 0.00 H -HETATM 2808 H2 HOH A 936 49.851 37.875 9.458 1.00 0.00 H -HETATM 2809 O HOH A 937 34.423 25.986 31.574 1.00 0.00 O -HETATM 2810 H1 HOH A 937 34.202 25.792 30.663 1.00 0.00 H -HETATM 2811 H2 HOH A 937 33.864 26.726 31.806 1.00 0.00 H -HETATM 2812 O HOH A 938 38.630 32.134 18.220 1.00 0.00 O -HETATM 2813 H1 HOH A 938 38.388 33.059 18.175 1.00 0.00 H -HETATM 2814 H2 HOH A 938 38.794 31.883 17.313 1.00 0.00 H -HETATM 2815 O HOH A 939 29.751 30.936 21.097 1.00 0.00 O -HETATM 2816 H1 HOH A 939 30.652 31.088 21.383 1.00 0.00 H -HETATM 2817 H2 HOH A 939 29.589 31.612 20.441 1.00 0.00 H -HETATM 2818 O HOH A 940 24.546 33.447 39.324 1.00 0.00 O -HETATM 2819 H1 HOH A 940 24.735 32.746 39.948 1.00 0.00 H -HETATM 2820 H2 HOH A 940 24.039 34.085 39.824 1.00 0.00 H -HETATM 2821 O HOH A 941 48.952 42.552 33.101 1.00 0.00 O -HETATM 2822 H1 HOH A 941 49.886 42.369 33.000 1.00 0.00 H -HETATM 2823 H2 HOH A 941 48.578 42.387 32.237 1.00 0.00 H -HETATM 2824 O HOH A 942 10.339 18.432 35.284 1.00 0.00 O -HETATM 2825 H1 HOH A 942 11.006 18.335 34.605 1.00 0.00 H -HETATM 2826 H2 HOH A 942 10.184 19.374 35.339 1.00 0.00 H -HETATM 2827 O HOH A 943 47.874 19.648 12.697 1.00 0.00 O -HETATM 2828 H1 HOH A 943 47.551 19.951 13.546 1.00 0.00 H -HETATM 2829 H2 HOH A 943 47.991 18.706 12.804 1.00 0.00 H -HETATM 2830 O HOH A 944 19.941 19.564 26.385 1.00 0.00 O -HETATM 2831 H1 HOH A 944 20.418 19.009 25.768 1.00 0.00 H -HETATM 2832 H2 HOH A 944 19.256 19.975 25.860 1.00 0.00 H -HETATM 2833 O HOH A 945 33.338 45.226 4.923 1.00 0.00 O -HETATM 2834 H1 HOH A 945 33.329 46.168 5.094 1.00 0.00 H -HETATM 2835 H2 HOH A 945 32.737 44.857 5.568 1.00 0.00 H -HETATM 2836 O HOH A 946 23.576 7.907 46.302 1.00 0.00 O -HETATM 2837 H1 HOH A 946 24.317 8.184 45.764 1.00 0.00 H -HETATM 2838 H2 HOH A 946 23.410 7.004 46.038 1.00 0.00 H -HETATM 2839 O HOH A 947 32.554 4.789 32.246 1.00 0.00 O -HETATM 2840 H1 HOH A 947 33.255 4.988 32.867 1.00 0.00 H -HETATM 2841 H2 HOH A 947 31.786 5.236 32.598 1.00 0.00 H -HETATM 2842 O HOH A 948 22.708 45.710 38.721 1.00 0.00 O -HETATM 2843 H1 HOH A 948 22.796 45.481 39.647 1.00 0.00 H -HETATM 2844 H2 HOH A 948 23.212 45.043 38.259 1.00 0.00 H -HETATM 2845 O HOH A 949 2.421 45.341 29.881 1.00 0.00 O -HETATM 2846 H1 HOH A 949 3.103 45.698 29.311 1.00 0.00 H -HETATM 2847 H2 HOH A 949 2.890 44.784 30.499 1.00 0.00 H -HETATM 2848 O HOH A 950 27.453 29.166 2.891 1.00 0.00 O -HETATM 2849 H1 HOH A 950 26.666 29.106 3.433 1.00 0.00 H -HETATM 2850 H2 HOH A 950 27.126 29.202 1.994 1.00 0.00 H -HETATM 2851 O HOH A 951 12.428 12.280 16.076 1.00 0.00 O -HETATM 2852 H1 HOH A 951 11.590 12.467 16.500 1.00 0.00 H -HETATM 2853 H2 HOH A 951 12.200 11.748 15.315 1.00 0.00 H -HETATM 2854 O HOH A 952 35.458 4.511 6.096 1.00 0.00 O -HETATM 2855 H1 HOH A 952 34.752 4.010 5.687 1.00 0.00 H -HETATM 2856 H2 HOH A 952 35.564 5.279 5.536 1.00 0.00 H -HETATM 2857 O HOH A 953 15.658 40.127 32.249 1.00 0.00 O -HETATM 2858 H1 HOH A 953 15.388 40.894 32.754 1.00 0.00 H -HETATM 2859 H2 HOH A 953 15.237 39.389 32.688 1.00 0.00 H -HETATM 2860 O HOH A 954 33.530 31.896 32.663 1.00 0.00 O -HETATM 2861 H1 HOH A 954 33.313 32.714 33.110 1.00 0.00 H -HETATM 2862 H2 HOH A 954 32.843 31.287 32.925 1.00 0.00 H -HETATM 2863 O HOH A 955 41.564 20.308 11.757 1.00 0.00 O -HETATM 2864 H1 HOH A 955 42.353 19.834 12.019 1.00 0.00 H -HETATM 2865 H2 HOH A 955 41.840 21.221 11.698 1.00 0.00 H -HETATM 2866 O HOH A 956 4.513 22.401 5.175 1.00 0.00 O -HETATM 2867 H1 HOH A 956 3.964 23.012 5.668 1.00 0.00 H -HETATM 2868 H2 HOH A 956 4.278 21.539 5.514 1.00 0.00 H -HETATM 2869 O HOH A 957 2.735 18.107 35.644 1.00 0.00 O -HETATM 2870 H1 HOH A 957 3.104 18.729 35.017 1.00 0.00 H -HETATM 2871 H2 HOH A 957 2.794 18.551 36.488 1.00 0.00 H -HETATM 2872 O HOH A 958 4.221 39.021 34.058 1.00 0.00 O -HETATM 2873 H1 HOH A 958 3.553 38.384 33.804 1.00 0.00 H -HETATM 2874 H2 HOH A 958 4.246 39.647 33.337 1.00 0.00 H -HETATM 2875 O HOH A 959 33.623 35.709 38.936 1.00 0.00 O -HETATM 2876 H1 HOH A 959 34.138 36.498 38.770 1.00 0.00 H -HETATM 2877 H2 HOH A 959 34.206 35.140 39.436 1.00 0.00 H -HETATM 2878 O HOH A 960 3.034 32.992 12.580 1.00 0.00 O -HETATM 2879 H1 HOH A 960 2.667 32.915 13.461 1.00 0.00 H -HETATM 2880 H2 HOH A 960 3.570 33.783 12.611 1.00 0.00 H -HETATM 2881 O HOH A 961 27.020 18.950 6.055 1.00 0.00 O -HETATM 2882 H1 HOH A 961 26.734 18.130 5.650 1.00 0.00 H -HETATM 2883 H2 HOH A 961 26.266 19.531 5.982 1.00 0.00 H -HETATM 2884 O HOH A 962 28.353 28.694 23.376 1.00 0.00 O -HETATM 2885 H1 HOH A 962 28.313 29.643 23.259 1.00 0.00 H -HETATM 2886 H2 HOH A 962 28.720 28.573 24.250 1.00 0.00 H -HETATM 2887 O HOH A 963 4.725 25.102 33.838 1.00 0.00 O -HETATM 2888 H1 HOH A 963 5.673 25.075 33.969 1.00 0.00 H -HETATM 2889 H2 HOH A 963 4.613 25.145 32.890 1.00 0.00 H -HETATM 2890 O HOH A 964 34.624 6.918 17.733 1.00 0.00 O -HETATM 2891 H1 HOH A 964 34.652 7.604 17.065 1.00 0.00 H -HETATM 2892 H2 HOH A 964 34.621 6.100 17.239 1.00 0.00 H -HETATM 2893 O HOH A 965 4.909 26.371 47.594 1.00 0.00 O -HETATM 2894 H1 HOH A 965 4.909 26.966 46.845 1.00 0.00 H -HETATM 2895 H2 HOH A 965 5.446 25.631 47.315 1.00 0.00 H -HETATM 2896 O HOH A 966 19.430 14.718 30.595 1.00 0.00 O -HETATM 2897 H1 HOH A 966 20.152 15.302 30.829 1.00 0.00 H -HETATM 2898 H2 HOH A 966 19.317 14.838 29.654 1.00 0.00 H -HETATM 2899 O HOH A 967 48.507 11.303 11.749 1.00 0.00 O -HETATM 2900 H1 HOH A 967 48.532 10.486 12.246 1.00 0.00 H -HETATM 2901 H2 HOH A 967 48.973 11.933 12.296 1.00 0.00 H -HETATM 2902 O HOH A 968 37.128 26.619 24.350 1.00 0.00 O -HETATM 2903 H1 HOH A 968 36.389 26.972 24.845 1.00 0.00 H -HETATM 2904 H2 HOH A 968 36.798 25.809 23.967 1.00 0.00 H -HETATM 2905 O HOH A 969 25.110 41.448 1.636 1.00 0.00 O -HETATM 2906 H1 HOH A 969 25.985 41.399 1.251 1.00 0.00 H -HETATM 2907 H2 HOH A 969 24.892 40.545 1.856 1.00 0.00 H -HETATM 2908 O HOH A 970 14.864 11.261 10.906 1.00 0.00 O -HETATM 2909 H1 HOH A 970 15.589 10.894 11.414 1.00 0.00 H -HETATM 2910 H2 HOH A 970 14.563 12.008 11.421 1.00 0.00 H -HETATM 2911 O HOH A 971 20.548 45.504 21.799 1.00 0.00 O -HETATM 2912 H1 HOH A 971 19.918 46.174 22.064 1.00 0.00 H -HETATM 2913 H2 HOH A 971 20.088 44.676 21.928 1.00 0.00 H -HETATM 2914 O HOH A 972 21.474 42.285 14.870 1.00 0.00 O -HETATM 2915 H1 HOH A 972 20.846 41.567 14.955 1.00 0.00 H -HETATM 2916 H2 HOH A 972 22.165 41.937 14.310 1.00 0.00 H -HETATM 2917 O HOH A 973 45.490 17.297 37.032 1.00 0.00 O -HETATM 2918 H1 HOH A 973 46.038 17.323 37.817 1.00 0.00 H -HETATM 2919 H2 HOH A 973 46.099 17.431 36.308 1.00 0.00 H -HETATM 2920 O HOH A 974 39.857 26.886 10.325 1.00 0.00 O -HETATM 2921 H1 HOH A 974 38.909 26.972 10.219 1.00 0.00 H -HETATM 2922 H2 HOH A 974 40.160 27.771 10.517 1.00 0.00 H -HETATM 2923 O HOH A 975 2.138 6.529 26.973 1.00 0.00 O -HETATM 2924 H1 HOH A 975 2.578 6.006 26.303 1.00 0.00 H -HETATM 2925 H2 HOH A 975 1.599 5.903 27.454 1.00 0.00 H -HETATM 2926 O HOH A 976 24.253 25.477 4.365 1.00 0.00 O -HETATM 2927 H1 HOH A 976 24.223 25.651 5.306 1.00 0.00 H -HETATM 2928 H2 HOH A 976 24.623 24.599 4.293 1.00 0.00 H -HETATM 2929 O HOH A 977 1.716 30.464 32.827 1.00 0.00 O -HETATM 2930 H1 HOH A 977 1.049 30.656 32.168 1.00 0.00 H -HETATM 2931 H2 HOH A 977 2.446 31.040 32.607 1.00 0.00 H -HETATM 2932 O HOH A 978 39.663 11.150 48.614 1.00 0.00 O -HETATM 2933 H1 HOH A 978 40.347 10.485 48.531 1.00 0.00 H -HETATM 2934 H2 HOH A 978 40.128 11.983 48.557 1.00 0.00 H -HETATM 2935 O HOH A 979 7.364 47.941 21.230 1.00 0.00 O -HETATM 2936 H1 HOH A 979 8.248 48.293 21.343 1.00 0.00 H -HETATM 2937 H2 HOH A 979 7.442 47.016 21.458 1.00 0.00 H -HETATM 2938 O HOH A 980 37.087 20.443 0.598 1.00 0.00 O -HETATM 2939 H1 HOH A 980 37.594 20.704 1.367 1.00 0.00 H -HETATM 2940 H2 HOH A 980 37.093 19.487 0.618 1.00 0.00 H -HETATM 2941 O HOH A 981 6.981 23.459 22.217 1.00 0.00 O -HETATM 2942 H1 HOH A 981 7.098 23.401 21.269 1.00 0.00 H -HETATM 2943 H2 HOH A 981 6.545 24.298 22.357 1.00 0.00 H -HETATM 2944 O HOH A 982 15.341 34.271 19.524 1.00 0.00 O -HETATM 2945 H1 HOH A 982 15.316 33.750 20.327 1.00 0.00 H -HETATM 2946 H2 HOH A 982 14.671 34.941 19.651 1.00 0.00 H -HETATM 2947 O HOH A 983 10.809 12.146 46.382 1.00 0.00 O -HETATM 2948 H1 HOH A 983 11.170 11.278 46.201 1.00 0.00 H -HETATM 2949 H2 HOH A 983 9.864 12.010 46.427 1.00 0.00 H -HETATM 2950 O HOH A 984 8.771 6.779 8.960 1.00 0.00 O -HETATM 2951 H1 HOH A 984 9.293 5.980 8.875 1.00 0.00 H -HETATM 2952 H2 HOH A 984 9.317 7.370 9.475 1.00 0.00 H -HETATM 2953 O HOH A 985 2.988 35.875 39.245 1.00 0.00 O -HETATM 2954 H1 HOH A 985 2.533 36.407 39.898 1.00 0.00 H -HETATM 2955 H2 HOH A 985 2.909 36.370 38.432 1.00 0.00 H -HETATM 2956 O HOH A 986 21.351 19.921 29.172 1.00 0.00 O -HETATM 2957 H1 HOH A 986 20.422 19.916 28.940 1.00 0.00 H -HETATM 2958 H2 HOH A 986 21.799 20.182 28.370 1.00 0.00 H -HETATM 2959 O HOH A 987 45.437 20.292 37.419 1.00 0.00 O -HETATM 2960 H1 HOH A 987 45.176 20.649 36.570 1.00 0.00 H -HETATM 2961 H2 HOH A 987 46.112 19.648 37.214 1.00 0.00 H -HETATM 2962 O HOH A 988 17.931 8.094 39.114 1.00 0.00 O -HETATM 2963 H1 HOH A 988 17.126 8.436 39.504 1.00 0.00 H -HETATM 2964 H2 HOH A 988 17.944 7.170 39.357 1.00 0.00 H -HETATM 2965 O HOH A 989 27.889 28.102 17.199 1.00 0.00 O -HETATM 2966 H1 HOH A 989 27.791 27.478 17.917 1.00 0.00 H -HETATM 2967 H2 HOH A 989 28.616 28.664 17.464 1.00 0.00 H -HETATM 2968 O HOH A 990 37.677 44.955 21.483 1.00 0.00 O -HETATM 2969 H1 HOH A 990 37.975 44.072 21.698 1.00 0.00 H -HETATM 2970 H2 HOH A 990 37.075 44.835 20.751 1.00 0.00 H -HETATM 2971 O HOH A 991 6.914 22.263 10.184 1.00 0.00 O -HETATM 2972 H1 HOH A 991 6.341 22.890 9.742 1.00 0.00 H -HETATM 2973 H2 HOH A 991 7.064 22.642 11.049 1.00 0.00 H -HETATM 2974 O HOH A 992 27.064 17.468 0.635 1.00 0.00 O -HETATM 2975 H1 HOH A 992 26.555 16.663 0.544 1.00 0.00 H -HETATM 2976 H2 HOH A 992 26.416 18.169 0.599 1.00 0.00 H -HETATM 2977 O HOH A 993 4.677 25.666 28.109 1.00 0.00 O -HETATM 2978 H1 HOH A 993 5.003 25.998 27.273 1.00 0.00 H -HETATM 2979 H2 HOH A 993 4.942 24.749 28.126 1.00 0.00 H -HETATM 2980 O HOH A 994 7.990 28.113 30.593 1.00 0.00 O -HETATM 2981 H1 HOH A 994 8.873 27.747 30.653 1.00 0.00 H -HETATM 2982 H2 HOH A 994 7.873 28.595 31.410 1.00 0.00 H -HETATM 2983 O HOH A 995 26.720 11.533 18.898 1.00 0.00 O -HETATM 2984 H1 HOH A 995 26.049 11.602 18.219 1.00 0.00 H -HETATM 2985 H2 HOH A 995 27.522 11.837 18.477 1.00 0.00 H -HETATM 2986 O HOH A 996 15.543 41.468 13.907 1.00 0.00 O -HETATM 2987 H1 HOH A 996 16.001 41.156 13.126 1.00 0.00 H -HETATM 2988 H2 HOH A 996 14.616 41.381 13.694 1.00 0.00 H -HETATM 2989 O HOH A 997 45.367 22.636 41.311 1.00 0.00 O -HETATM 2990 H1 HOH A 997 46.300 22.468 41.176 1.00 0.00 H -HETATM 2991 H2 HOH A 997 44.947 22.322 40.512 1.00 0.00 H -HETATM 2992 O HOH A 998 44.788 35.783 31.272 1.00 0.00 O -HETATM 2993 H1 HOH A 998 44.084 35.846 30.627 1.00 0.00 H -HETATM 2994 H2 HOH A 998 45.523 36.246 30.874 1.00 0.00 H -HETATM 2995 O HOH A 999 49.012 34.429 3.015 1.00 0.00 O -HETATM 2996 H1 HOH A 999 48.678 33.756 2.422 1.00 0.00 H -HETATM 2997 H2 HOH A 999 49.811 34.053 3.381 1.00 0.00 H -HETATM 2998 O HOH A1000 14.621 47.950 33.963 1.00 0.00 O -HETATM 2999 H1 HOH A1000 15.556 47.981 33.760 1.00 0.00 H -HETATM 3000 H2 HOH A1000 14.188 48.178 33.142 1.00 0.00 H -HETATM 3001 O HOH A1001 38.530 31.297 34.589 1.00 0.00 O -HETATM 3002 H1 HOH A1001 39.245 31.393 33.960 1.00 0.00 H -HETATM 3003 H2 HOH A1001 37.975 30.612 34.221 1.00 0.00 H -HETATM 3004 O HOH A1002 11.427 6.378 17.630 1.00 0.00 O -HETATM 3005 H1 HOH A1002 11.934 5.591 17.832 1.00 0.00 H -HETATM 3006 H2 HOH A1002 11.528 6.934 18.400 1.00 0.00 H -HETATM 3007 O HOH A1003 25.470 0.853 26.518 1.00 0.00 O -HETATM 3008 H1 HOH A1003 25.395 1.360 27.326 1.00 0.00 H -HETATM 3009 H2 HOH A1003 24.949 1.337 25.880 1.00 0.00 H -HETATM 3010 O HOH A1004 44.358 33.493 17.591 1.00 0.00 O -HETATM 3011 H1 HOH A1004 44.023 32.687 17.196 1.00 0.00 H -HETATM 3012 H2 HOH A1004 45.106 33.211 18.115 1.00 0.00 H -HETATM 3013 O HOH A1005 39.339 18.161 36.351 1.00 0.00 O -HETATM 3014 H1 HOH A1005 39.070 17.746 37.170 1.00 0.00 H -HETATM 3015 H2 HOH A1005 40.042 18.758 36.602 1.00 0.00 H -HETATM 3016 O HOH A1006 19.784 44.582 16.458 1.00 0.00 O -HETATM 3017 H1 HOH A1006 20.494 45.012 15.981 1.00 0.00 H -HETATM 3018 H2 HOH A1006 19.678 43.737 16.024 1.00 0.00 H -HETATM 3019 O HOH A1007 10.990 44.441 28.218 1.00 0.00 O -HETATM 3020 H1 HOH A1007 11.195 43.703 28.791 1.00 0.00 H -HETATM 3021 H2 HOH A1007 10.583 45.087 28.792 1.00 0.00 H -HETATM 3022 O HOH A1008 34.288 41.400 2.723 1.00 0.00 O -HETATM 3023 H1 HOH A1008 34.436 40.455 2.695 1.00 0.00 H -HETATM 3024 H2 HOH A1008 34.321 41.676 1.809 1.00 0.00 H -HETATM 3025 O HOH A1009 49.206 49.302 41.341 1.00 0.00 O -HETATM 3026 H1 HOH A1009 48.761 49.953 41.884 1.00 0.00 H -HETATM 3027 H2 HOH A1009 49.876 48.929 41.911 1.00 0.00 H -HETATM 3028 O HOH A1010 40.539 41.039 38.151 1.00 0.00 O -HETATM 3029 H1 HOH A1010 39.832 41.451 37.653 1.00 0.00 H -HETATM 3030 H2 HOH A1010 41.340 41.335 37.722 1.00 0.00 H -HETATM 3031 O HOH A1011 1.010 39.947 28.635 1.00 0.00 O -HETATM 3032 H1 HOH A1011 1.775 40.169 28.103 1.00 0.00 H -HETATM 3033 H2 HOH A1011 1.182 39.061 28.947 1.00 0.00 H -HETATM 3034 O HOH A1012 49.720 43.120 24.185 1.00 0.00 O -HETATM 3035 H1 HOH A1012 49.748 42.916 23.250 1.00 0.00 H -HETATM 3036 H2 HOH A1012 48.819 43.398 24.344 1.00 0.00 H -HETATM 3037 O HOH A1013 37.634 40.802 39.496 1.00 0.00 O -HETATM 3038 H1 HOH A1013 37.408 39.992 39.954 1.00 0.00 H -HETATM 3039 H2 HOH A1013 38.583 40.870 39.582 1.00 0.00 H -HETATM 3040 O HOH A1014 18.131 34.259 15.777 1.00 0.00 O -HETATM 3041 H1 HOH A1014 18.312 34.737 16.587 1.00 0.00 H -HETATM 3042 H2 HOH A1014 17.331 33.769 15.961 1.00 0.00 H -HETATM 3043 O HOH A1015 46.095 5.170 48.188 1.00 0.00 O -HETATM 3044 H1 HOH A1015 47.030 5.310 48.034 1.00 0.00 H -HETATM 3045 H2 HOH A1015 45.661 5.834 47.656 1.00 0.00 H -HETATM 3046 O HOH A1016 47.854 11.464 17.569 1.00 0.00 O -HETATM 3047 H1 HOH A1016 46.954 11.776 17.466 1.00 0.00 H -HETATM 3048 H2 HOH A1016 48.323 11.831 16.822 1.00 0.00 H -HETATM 3049 O HOH A1017 14.573 22.744 34.903 1.00 0.00 O -HETATM 3050 H1 HOH A1017 15.212 22.553 34.216 1.00 0.00 H -HETATM 3051 H2 HOH A1017 13.768 22.322 34.608 1.00 0.00 H -HETATM 3052 O HOH A1018 47.040 15.538 15.727 1.00 0.00 O -HETATM 3053 H1 HOH A1018 47.116 16.072 14.936 1.00 0.00 H -HETATM 3054 H2 HOH A1018 47.012 14.638 15.409 1.00 0.00 H -HETATM 3055 O HOH A1019 49.131 25.861 17.631 1.00 0.00 O -HETATM 3056 H1 HOH A1019 48.599 25.524 16.910 1.00 0.00 H -HETATM 3057 H2 HOH A1019 48.794 25.420 18.408 1.00 0.00 H -HETATM 3058 O HOH A1020 4.033 44.625 35.493 1.00 0.00 O -HETATM 3059 H1 HOH A1020 4.046 44.159 34.657 1.00 0.00 H -HETATM 3060 H2 HOH A1020 3.113 44.640 35.748 1.00 0.00 H -HETATM 3061 O HOH A1021 37.973 46.358 9.636 1.00 0.00 O -HETATM 3062 H1 HOH A1021 37.824 47.247 9.959 1.00 0.00 H -HETATM 3063 H2 HOH A1021 38.912 46.319 9.462 1.00 0.00 H -HETATM 3064 O HOH A1022 35.859 39.993 9.841 1.00 0.00 O -HETATM 3065 H1 HOH A1022 35.806 39.289 9.195 1.00 0.00 H -HETATM 3066 H2 HOH A1022 36.781 40.023 10.091 1.00 0.00 H -HETATM 3067 O HOH A1023 27.164 18.385 27.109 1.00 0.00 O -HETATM 3068 H1 HOH A1023 27.541 18.734 27.917 1.00 0.00 H -HETATM 3069 H2 HOH A1023 26.388 17.905 27.391 1.00 0.00 H -HETATM 3070 O HOH A1024 43.009 0.618 37.643 1.00 0.00 O -HETATM 3071 H1 HOH A1024 43.436 0.145 38.357 1.00 0.00 H -HETATM 3072 H2 HOH A1024 42.813 1.479 38.007 1.00 0.00 H -END \ No newline at end of file diff --git a/examples/water_pol_1024/water2.pdb b/examples/water_pol_1024/water2.pdb deleted file mode 100644 index fbe805952..000000000 --- a/examples/water_pol_1024/water2.pdb +++ /dev/null @@ -1,9 +0,0 @@ -CRYST1 31.289 31.289 31.289 90.00 90.00 90.00 P 1 1 -MODEL 1 -HETATM 1 O HOH A 1 1.562 24.460 21.149 1.00 0.00 O -HETATM 2 H1 HOH A 1 2.439 24.438 21.532 1.00 0.00 H -HETATM 3 H2 HOH A 1 0.983 24.178 21.854 1.00 0.00 H -HETATM 4 O HOH A 2 4.788 24.609 0.994 1.00 0.00 O -HETATM 5 H1 HOH A 2 4.026 25.138 1.231 1.00 0.00 H -HETATM 6 H2 HOH A 2 4.462 23.712 0.970 1.00 0.00 H -END diff --git a/examples/water_pol_1024/waterbox_31ang.pdb b/examples/water_pol_1024/waterbox_31ang.pdb deleted file mode 100644 index 75a37cddc..000000000 --- a/examples/water_pol_1024/waterbox_31ang.pdb +++ /dev/null @@ -1,2994 +0,0 @@ -REMARK 1 CREATED WITH OPENMM 7.3, 2018-10-03 -CRYST1 31.289 31.289 31.289 90.00 90.00 90.00 P 1 1 -MODEL 1 -HETATM 1 O HOH A 1 13.456 4.796 20.377 1.00 0.00 O -HETATM 2 H1 HOH A 1 13.668 5.665 20.719 1.00 0.00 H -HETATM 3 H2 HOH A 1 14.293 4.448 20.071 1.00 0.00 H -HETATM 4 O HOH A 2 24.419 29.975 18.156 1.00 0.00 O -HETATM 5 H1 HOH A 2 23.851 30.565 18.652 1.00 0.00 H -HETATM 6 H2 HOH A 2 25.254 29.997 18.624 1.00 0.00 H -HETATM 7 O HOH A 3 22.190 14.999 29.648 1.00 0.00 O -HETATM 8 H1 HOH A 3 22.049 14.768 28.730 1.00 0.00 H -HETATM 9 H2 HOH A 3 23.141 14.970 29.759 1.00 0.00 H -HETATM 10 O HOH A 4 27.168 18.437 12.324 1.00 0.00 O -HETATM 11 H1 HOH A 4 27.177 18.988 11.541 1.00 0.00 H -HETATM 12 H2 HOH A 4 27.951 17.892 12.242 1.00 0.00 H -HETATM 13 O HOH A 5 23.309 30.046 27.529 1.00 0.00 O -HETATM 14 H1 HOH A 5 23.164 30.839 28.044 1.00 0.00 H -HETATM 15 H2 HOH A 5 23.326 30.348 26.621 1.00 0.00 H -HETATM 16 O HOH A 6 12.932 16.155 23.563 1.00 0.00 O -HETATM 17 H1 HOH A 6 13.454 16.459 24.306 1.00 0.00 H -HETATM 18 H2 HOH A 6 13.363 15.348 23.281 1.00 0.00 H -HETATM 19 O HOH A 7 21.356 21.953 8.738 1.00 0.00 O -HETATM 20 H1 HOH A 7 21.663 21.067 8.547 1.00 0.00 H -HETATM 21 H2 HOH A 7 20.539 21.825 9.221 1.00 0.00 H -HETATM 22 O HOH A 8 5.390 20.576 23.613 1.00 0.00 O -HETATM 23 H1 HOH A 8 6.289 20.371 23.872 1.00 0.00 H -HETATM 24 H2 HOH A 8 4.987 19.722 23.451 1.00 0.00 H -HETATM 25 O HOH A 9 29.018 10.309 4.518 1.00 0.00 O -HETATM 26 H1 HOH A 9 28.785 9.485 4.946 1.00 0.00 H -HETATM 27 H2 HOH A 9 28.184 10.668 4.217 1.00 0.00 H -HETATM 28 O HOH A 10 19.652 28.190 18.516 1.00 0.00 O -HETATM 29 H1 HOH A 10 20.198 28.968 18.629 1.00 0.00 H -HETATM 30 H2 HOH A 10 19.734 27.716 19.343 1.00 0.00 H -HETATM 31 O HOH A 11 0.669 4.849 19.074 1.00 0.00 O -HETATM 32 H1 HOH A 11 1.309 4.141 18.997 1.00 0.00 H -HETATM 33 H2 HOH A 11 0.799 5.195 19.957 1.00 0.00 H -HETATM 34 O HOH A 12 22.887 29.462 6.831 1.00 0.00 O -HETATM 35 H1 HOH A 12 22.626 28.796 7.467 1.00 0.00 H -HETATM 36 H2 HOH A 12 23.531 29.023 6.276 1.00 0.00 H -HETATM 37 O HOH A 13 3.059 4.610 11.151 1.00 0.00 O -HETATM 38 H1 HOH A 13 3.025 3.654 11.128 1.00 0.00 H -HETATM 39 H2 HOH A 13 2.795 4.881 10.272 1.00 0.00 H -HETATM 40 O HOH A 14 7.239 9.116 9.274 1.00 0.00 O -HETATM 41 H1 HOH A 14 7.943 9.761 9.343 1.00 0.00 H -HETATM 42 H2 HOH A 14 7.636 8.296 9.569 1.00 0.00 H -HETATM 43 O HOH A 15 0.978 30.682 23.146 1.00 0.00 O -HETATM 44 H1 HOH A 15 0.925 30.323 22.260 1.00 0.00 H -HETATM 45 H2 HOH A 15 1.055 29.914 23.712 1.00 0.00 H -HETATM 46 O HOH A 16 3.291 24.155 1.730 1.00 0.00 O -HETATM 47 H1 HOH A 16 3.291 24.698 0.942 1.00 0.00 H -HETATM 48 H2 HOH A 16 4.194 23.850 1.812 1.00 0.00 H -HETATM 49 O HOH A 17 2.753 14.080 3.563 1.00 0.00 O -HETATM 50 H1 HOH A 17 1.835 13.864 3.402 1.00 0.00 H -HETATM 51 H2 HOH A 17 3.131 14.191 2.690 1.00 0.00 H -HETATM 52 O HOH A 18 4.395 9.329 22.150 1.00 0.00 O -HETATM 53 H1 HOH A 18 5.098 8.845 21.717 1.00 0.00 H -HETATM 54 H2 HOH A 18 4.804 10.149 22.428 1.00 0.00 H -HETATM 55 O HOH A 19 29.722 20.370 15.360 1.00 0.00 O -HETATM 56 H1 HOH A 19 29.975 21.173 15.815 1.00 0.00 H -HETATM 57 H2 HOH A 19 29.756 19.691 16.034 1.00 0.00 H -HETATM 58 O HOH A 20 24.188 13.217 25.534 1.00 0.00 O -HETATM 59 H1 HOH A 20 24.608 12.512 26.026 1.00 0.00 H -HETATM 60 H2 HOH A 20 24.359 13.005 24.616 1.00 0.00 H -HETATM 61 O HOH A 21 10.873 6.357 13.897 1.00 0.00 O -HETATM 62 H1 HOH A 21 11.162 5.621 13.358 1.00 0.00 H -HETATM 63 H2 HOH A 21 10.048 6.064 14.282 1.00 0.00 H -HETATM 64 O HOH A 22 25.864 30.247 8.937 1.00 0.00 O -HETATM 65 H1 HOH A 22 26.606 30.228 9.541 1.00 0.00 H -HETATM 66 H2 HOH A 22 25.100 30.375 9.499 1.00 0.00 H -HETATM 67 O HOH A 23 12.993 29.097 30.020 1.00 0.00 O -HETATM 68 H1 HOH A 23 13.126 28.862 29.101 1.00 0.00 H -HETATM 69 H2 HOH A 23 13.797 29.551 30.271 1.00 0.00 H -HETATM 70 O HOH A 24 2.449 10.978 25.530 1.00 0.00 O -HETATM 71 H1 HOH A 24 1.762 10.349 25.752 1.00 0.00 H -HETATM 72 H2 HOH A 24 2.023 11.833 25.597 1.00 0.00 H -HETATM 73 O HOH A 25 25.299 21.163 15.549 1.00 0.00 O -HETATM 74 H1 HOH A 25 25.990 20.982 14.913 1.00 0.00 H -HETATM 75 H2 HOH A 25 25.765 21.414 16.346 1.00 0.00 H -HETATM 76 O HOH A 26 10.680 2.946 22.849 1.00 0.00 O -HETATM 77 H1 HOH A 26 10.493 2.091 22.461 1.00 0.00 H -HETATM 78 H2 HOH A 26 11.624 2.937 23.006 1.00 0.00 H -HETATM 79 O HOH A 27 12.916 28.346 14.271 1.00 0.00 O -HETATM 80 H1 HOH A 27 12.777 29.089 13.684 1.00 0.00 H -HETATM 81 H2 HOH A 27 13.865 28.221 14.279 1.00 0.00 H -HETATM 82 O HOH A 28 30.264 5.762 6.046 1.00 0.00 O -HETATM 83 H1 HOH A 28 30.612 5.278 6.795 1.00 0.00 H -HETATM 84 H2 HOH A 28 29.445 5.316 5.831 1.00 0.00 H -HETATM 85 O HOH A 29 19.355 14.819 13.560 1.00 0.00 O -HETATM 86 H1 HOH A 29 19.839 14.608 12.761 1.00 0.00 H -HETATM 87 H2 HOH A 29 20.028 14.889 14.237 1.00 0.00 H -HETATM 88 O HOH A 30 2.288 23.375 8.407 1.00 0.00 O -HETATM 89 H1 HOH A 30 2.636 22.980 7.608 1.00 0.00 H -HETATM 90 H2 HOH A 30 1.725 24.085 8.098 1.00 0.00 H -HETATM 91 O HOH A 31 10.076 17.140 15.285 1.00 0.00 O -HETATM 92 H1 HOH A 31 9.330 16.768 15.756 1.00 0.00 H -HETATM 93 H2 HOH A 31 9.932 18.086 15.316 1.00 0.00 H -HETATM 94 O HOH A 32 1.495 27.136 5.446 1.00 0.00 O -HETATM 95 H1 HOH A 32 1.672 26.714 4.605 1.00 0.00 H -HETATM 96 H2 HOH A 32 2.148 27.833 5.507 1.00 0.00 H -HETATM 97 O HOH A 33 11.600 23.937 4.233 1.00 0.00 O -HETATM 98 H1 HOH A 33 10.767 24.149 4.655 1.00 0.00 H -HETATM 99 H2 HOH A 33 12.040 23.352 4.849 1.00 0.00 H -HETATM 100 O HOH A 34 12.183 10.145 19.462 1.00 0.00 O -HETATM 101 H1 HOH A 34 13.076 9.841 19.300 1.00 0.00 H -HETATM 102 H2 HOH A 34 11.633 9.574 18.925 1.00 0.00 H -HETATM 103 O HOH A 35 26.457 28.570 6.839 1.00 0.00 O -HETATM 104 H1 HOH A 35 26.296 29.295 7.443 1.00 0.00 H -HETATM 105 H2 HOH A 35 25.768 28.650 6.179 1.00 0.00 H -HETATM 106 O HOH A 36 2.110 17.615 25.797 1.00 0.00 O -HETATM 107 H1 HOH A 36 1.814 18.037 24.990 1.00 0.00 H -HETATM 108 H2 HOH A 36 1.320 17.219 26.164 1.00 0.00 H -HETATM 109 O HOH A 37 27.631 1.239 12.409 1.00 0.00 O -HETATM 110 H1 HOH A 37 28.139 1.489 13.182 1.00 0.00 H -HETATM 111 H2 HOH A 37 27.117 0.484 12.694 1.00 0.00 H -HETATM 112 O HOH A 38 20.210 11.068 28.099 1.00 0.00 O -HETATM 113 H1 HOH A 38 19.678 10.367 28.475 1.00 0.00 H -HETATM 114 H2 HOH A 38 19.738 11.871 28.318 1.00 0.00 H -HETATM 115 O HOH A 39 15.021 21.131 13.114 1.00 0.00 O -HETATM 116 H1 HOH A 39 15.452 20.707 12.372 1.00 0.00 H -HETATM 117 H2 HOH A 39 14.390 21.730 12.715 1.00 0.00 H -HETATM 118 O HOH A 40 1.186 6.785 17.092 1.00 0.00 O -HETATM 119 H1 HOH A 40 0.821 6.095 17.646 1.00 0.00 H -HETATM 120 H2 HOH A 40 2.128 6.753 17.256 1.00 0.00 H -HETATM 121 O HOH A 41 2.844 1.838 30.667 1.00 0.00 O -HETATM 122 H1 HOH A 41 2.511 2.726 30.796 1.00 0.00 H -HETATM 123 H2 HOH A 41 3.754 1.960 30.396 1.00 0.00 H -HETATM 124 O HOH A 42 1.317 17.349 29.103 1.00 0.00 O -HETATM 125 H1 HOH A 42 1.508 18.279 29.230 1.00 0.00 H -HETATM 126 H2 HOH A 42 0.444 17.335 28.711 1.00 0.00 H -HETATM 127 O HOH A 43 0.679 21.318 24.498 1.00 0.00 O -HETATM 128 H1 HOH A 43 0.942 20.422 24.289 1.00 0.00 H -HETATM 129 H2 HOH A 43 1.407 21.669 25.010 1.00 0.00 H -HETATM 130 O HOH A 44 27.859 25.212 28.500 1.00 0.00 O -HETATM 131 H1 HOH A 44 28.146 24.392 28.903 1.00 0.00 H -HETATM 132 H2 HOH A 44 28.479 25.358 27.785 1.00 0.00 H -HETATM 133 O HOH A 45 29.107 8.136 0.313 1.00 0.00 O -HETATM 134 H1 HOH A 45 28.598 8.942 0.403 1.00 0.00 H -HETATM 135 H2 HOH A 45 28.764 7.724 -0.480 1.00 0.00 H -HETATM 136 O HOH A 46 11.194 24.009 20.580 1.00 0.00 O -HETATM 137 H1 HOH A 46 10.779 23.959 21.441 1.00 0.00 H -HETATM 138 H2 HOH A 46 11.721 24.807 20.613 1.00 0.00 H -HETATM 139 O HOH A 47 16.895 1.764 22.784 1.00 0.00 O -HETATM 140 H1 HOH A 47 17.038 2.626 22.393 1.00 0.00 H -HETATM 141 H2 HOH A 47 17.745 1.328 22.721 1.00 0.00 H -HETATM 142 O HOH A 48 13.802 15.107 1.054 1.00 0.00 O -HETATM 143 H1 HOH A 48 14.637 14.642 1.001 1.00 0.00 H -HETATM 144 H2 HOH A 48 13.751 15.602 0.236 1.00 0.00 H -HETATM 145 O HOH A 49 18.136 12.657 14.221 1.00 0.00 O -HETATM 146 H1 HOH A 49 18.311 13.585 14.062 1.00 0.00 H -HETATM 147 H2 HOH A 49 18.686 12.198 13.586 1.00 0.00 H -HETATM 148 O HOH A 50 26.910 16.734 19.333 1.00 0.00 O -HETATM 149 H1 HOH A 50 27.632 16.108 19.281 1.00 0.00 H -HETATM 150 H2 HOH A 50 26.126 16.212 19.165 1.00 0.00 H -HETATM 151 O HOH A 51 22.810 13.536 22.521 1.00 0.00 O -HETATM 152 H1 HOH A 51 22.710 14.468 22.713 1.00 0.00 H -HETATM 153 H2 HOH A 51 22.018 13.131 22.875 1.00 0.00 H -HETATM 154 O HOH A 52 17.688 9.296 3.533 1.00 0.00 O -HETATM 155 H1 HOH A 52 18.465 9.825 3.350 1.00 0.00 H -HETATM 156 H2 HOH A 52 18.035 8.443 3.796 1.00 0.00 H -HETATM 157 O HOH A 53 23.003 22.354 15.044 1.00 0.00 O -HETATM 158 H1 HOH A 53 23.839 21.962 15.295 1.00 0.00 H -HETATM 159 H2 HOH A 53 22.819 22.991 15.734 1.00 0.00 H -HETATM 160 O HOH A 54 15.187 4.700 4.641 1.00 0.00 O -HETATM 161 H1 HOH A 54 14.704 3.895 4.454 1.00 0.00 H -HETATM 162 H2 HOH A 54 14.631 5.174 5.260 1.00 0.00 H -HETATM 163 O HOH A 55 4.374 20.841 0.006 1.00 0.00 O -HETATM 164 H1 HOH A 55 4.168 20.337 0.793 1.00 0.00 H -HETATM 165 H2 HOH A 55 5.219 21.249 0.197 1.00 0.00 H -HETATM 166 O HOH A 56 22.101 3.508 18.782 1.00 0.00 O -HETATM 167 H1 HOH A 56 21.960 4.413 18.507 1.00 0.00 H -HETATM 168 H2 HOH A 56 22.114 3.008 17.966 1.00 0.00 H -HETATM 169 O HOH A 57 25.510 25.926 3.875 1.00 0.00 O -HETATM 170 H1 HOH A 57 25.574 26.371 3.031 1.00 0.00 H -HETATM 171 H2 HOH A 57 26.136 25.204 3.814 1.00 0.00 H -HETATM 172 O HOH A 58 15.961 14.814 4.586 1.00 0.00 O -HETATM 173 H1 HOH A 58 15.598 15.601 4.180 1.00 0.00 H -HETATM 174 H2 HOH A 58 15.215 14.404 5.024 1.00 0.00 H -HETATM 175 O HOH A 59 24.243 2.457 10.886 1.00 0.00 O -HETATM 176 H1 HOH A 59 24.410 2.484 9.944 1.00 0.00 H -HETATM 177 H2 HOH A 59 24.400 1.546 11.132 1.00 0.00 H -HETATM 178 O HOH A 60 24.783 23.283 22.104 1.00 0.00 O -HETATM 179 H1 HOH A 60 25.149 23.987 21.568 1.00 0.00 H -HETATM 180 H2 HOH A 60 23.999 23.664 22.498 1.00 0.00 H -HETATM 181 O HOH A 61 23.939 4.439 22.779 1.00 0.00 O -HETATM 182 H1 HOH A 61 24.035 5.188 22.191 1.00 0.00 H -HETATM 183 H2 HOH A 61 24.507 3.765 22.404 1.00 0.00 H -HETATM 184 O HOH A 62 16.622 28.088 5.727 1.00 0.00 O -HETATM 185 H1 HOH A 62 17.113 27.624 5.048 1.00 0.00 H -HETATM 186 H2 HOH A 62 15.861 28.446 5.270 1.00 0.00 H -HETATM 187 O HOH A 63 1.574 8.527 11.379 1.00 0.00 O -HETATM 188 H1 HOH A 63 1.337 9.193 12.024 1.00 0.00 H -HETATM 189 H2 HOH A 63 1.843 7.772 11.902 1.00 0.00 H -HETATM 190 O HOH A 64 3.556 28.966 5.821 1.00 0.00 O -HETATM 191 H1 HOH A 64 4.235 28.670 5.215 1.00 0.00 H -HETATM 192 H2 HOH A 64 4.037 29.381 6.537 1.00 0.00 H -HETATM 193 O HOH A 65 16.647 20.683 8.498 1.00 0.00 O -HETATM 194 H1 HOH A 65 16.551 21.541 8.085 1.00 0.00 H -HETATM 195 H2 HOH A 65 16.510 20.057 7.787 1.00 0.00 H -HETATM 196 O HOH A 66 21.790 25.724 3.419 1.00 0.00 O -HETATM 197 H1 HOH A 66 22.451 25.247 3.922 1.00 0.00 H -HETATM 198 H2 HOH A 66 21.313 26.234 4.074 1.00 0.00 H -HETATM 199 O HOH A 67 18.558 17.268 20.306 1.00 0.00 O -HETATM 200 H1 HOH A 67 18.217 16.402 20.528 1.00 0.00 H -HETATM 201 H2 HOH A 67 17.780 17.792 20.115 1.00 0.00 H -HETATM 202 O HOH A 68 9.796 25.906 0.884 1.00 0.00 O -HETATM 203 H1 HOH A 68 9.508 26.089 -0.010 1.00 0.00 H -HETATM 204 H2 HOH A 68 10.501 26.534 1.043 1.00 0.00 H -HETATM 205 O HOH A 69 19.253 20.817 23.504 1.00 0.00 O -HETATM 206 H1 HOH A 69 18.327 20.929 23.718 1.00 0.00 H -HETATM 207 H2 HOH A 69 19.544 20.096 24.062 1.00 0.00 H -HETATM 208 O HOH A 70 10.054 16.019 18.556 1.00 0.00 O -HETATM 209 H1 HOH A 70 10.667 16.753 18.583 1.00 0.00 H -HETATM 210 H2 HOH A 70 10.582 15.275 18.267 1.00 0.00 H -HETATM 211 O HOH A 71 1.412 21.087 19.958 1.00 0.00 O -HETATM 212 H1 HOH A 71 0.572 21.525 19.817 1.00 0.00 H -HETATM 213 H2 HOH A 71 1.969 21.758 20.353 1.00 0.00 H -HETATM 214 O HOH A 72 0.200 21.513 8.790 1.00 0.00 O -HETATM 215 H1 HOH A 72 0.780 22.237 8.551 1.00 0.00 H -HETATM 216 H2 HOH A 72 0.716 20.726 8.618 1.00 0.00 H -HETATM 217 O HOH A 73 9.276 4.405 24.647 1.00 0.00 O -HETATM 218 H1 HOH A 73 9.998 4.798 25.138 1.00 0.00 H -HETATM 219 H2 HOH A 73 9.699 3.966 23.909 1.00 0.00 H -HETATM 220 O HOH A 74 8.226 29.287 22.232 1.00 0.00 O -HETATM 221 H1 HOH A 74 7.393 29.239 22.703 1.00 0.00 H -HETATM 222 H2 HOH A 74 8.587 28.403 22.292 1.00 0.00 H -HETATM 223 O HOH A 75 23.254 9.550 25.472 1.00 0.00 O -HETATM 224 H1 HOH A 75 23.915 9.910 26.063 1.00 0.00 H -HETATM 225 H2 HOH A 75 23.127 8.650 25.772 1.00 0.00 H -HETATM 226 O HOH A 76 20.720 22.897 22.227 1.00 0.00 O -HETATM 227 H1 HOH A 76 20.256 22.893 21.390 1.00 0.00 H -HETATM 228 H2 HOH A 76 20.111 22.488 22.841 1.00 0.00 H -HETATM 229 O HOH A 77 15.570 28.222 14.486 1.00 0.00 O -HETATM 230 H1 HOH A 77 16.131 28.322 15.255 1.00 0.00 H -HETATM 231 H2 HOH A 77 15.772 27.348 14.153 1.00 0.00 H -HETATM 232 O HOH A 78 26.451 4.453 19.658 1.00 0.00 O -HETATM 233 H1 HOH A 78 26.786 3.754 19.096 1.00 0.00 H -HETATM 234 H2 HOH A 78 26.585 5.253 19.151 1.00 0.00 H -HETATM 235 O HOH A 79 27.903 16.278 5.634 1.00 0.00 O -HETATM 236 H1 HOH A 79 27.115 16.318 5.091 1.00 0.00 H -HETATM 237 H2 HOH A 79 28.528 16.853 5.193 1.00 0.00 H -HETATM 238 O HOH A 80 21.809 19.415 8.068 1.00 0.00 O -HETATM 239 H1 HOH A 80 21.601 19.041 8.924 1.00 0.00 H -HETATM 240 H2 HOH A 80 22.021 18.659 7.521 1.00 0.00 H -HETATM 241 O HOH A 81 12.020 2.939 17.490 1.00 0.00 O -HETATM 242 H1 HOH A 81 11.350 2.932 18.173 1.00 0.00 H -HETATM 243 H2 HOH A 81 11.526 2.936 16.670 1.00 0.00 H -HETATM 244 O HOH A 82 30.447 12.609 5.180 1.00 0.00 O -HETATM 245 H1 HOH A 82 29.813 11.909 5.025 1.00 0.00 H -HETATM 246 H2 HOH A 82 30.716 12.887 4.305 1.00 0.00 H -HETATM 247 O HOH A 83 0.270 28.627 29.534 1.00 0.00 O -HETATM 248 H1 HOH A 83 0.687 29.458 29.306 1.00 0.00 H -HETATM 249 H2 HOH A 83 -0.592 28.876 29.869 1.00 0.00 H -HETATM 250 O HOH A 84 22.880 19.885 20.318 1.00 0.00 O -HETATM 251 H1 HOH A 84 23.057 19.275 19.602 1.00 0.00 H -HETATM 252 H2 HOH A 84 21.935 19.822 20.458 1.00 0.00 H -HETATM 253 O HOH A 85 30.157 30.287 8.821 1.00 0.00 O -HETATM 254 H1 HOH A 85 29.857 29.832 8.034 1.00 0.00 H -HETATM 255 H2 HOH A 85 30.365 31.172 8.522 1.00 0.00 H -HETATM 256 O HOH A 86 4.413 4.574 6.796 1.00 0.00 O -HETATM 257 H1 HOH A 86 4.601 5.147 6.053 1.00 0.00 H -HETATM 258 H2 HOH A 86 5.217 4.071 6.922 1.00 0.00 H -HETATM 259 O HOH A 87 7.869 24.948 14.844 1.00 0.00 O -HETATM 260 H1 HOH A 87 7.254 24.820 14.122 1.00 0.00 H -HETATM 261 H2 HOH A 87 8.191 25.842 14.731 1.00 0.00 H -HETATM 262 O HOH A 88 22.678 12.944 14.590 1.00 0.00 O -HETATM 263 H1 HOH A 88 22.212 13.768 14.734 1.00 0.00 H -HETATM 264 H2 HOH A 88 23.581 13.208 14.410 1.00 0.00 H -HETATM 265 O HOH A 89 29.941 28.900 16.340 1.00 0.00 O -HETATM 266 H1 HOH A 89 30.331 28.087 16.018 1.00 0.00 H -HETATM 267 H2 HOH A 89 30.174 29.554 15.681 1.00 0.00 H -HETATM 268 O HOH A 90 3.308 17.227 0.357 1.00 0.00 O -HETATM 269 H1 HOH A 90 3.328 16.300 0.596 1.00 0.00 H -HETATM 270 H2 HOH A 90 2.633 17.285 -0.320 1.00 0.00 H -HETATM 271 O HOH A 91 25.347 20.324 6.420 1.00 0.00 O -HETATM 272 H1 HOH A 91 25.329 19.694 7.141 1.00 0.00 H -HETATM 273 H2 HOH A 91 26.163 20.134 5.957 1.00 0.00 H -HETATM 274 O HOH A 92 10.071 23.612 22.955 1.00 0.00 O -HETATM 275 H1 HOH A 92 9.532 22.852 23.176 1.00 0.00 H -HETATM 276 H2 HOH A 92 9.716 24.322 23.490 1.00 0.00 H -HETATM 277 O HOH A 93 6.724 10.093 28.872 1.00 0.00 O -HETATM 278 H1 HOH A 93 6.122 10.832 28.959 1.00 0.00 H -HETATM 279 H2 HOH A 93 6.155 9.332 28.759 1.00 0.00 H -HETATM 280 O HOH A 94 9.614 12.910 23.956 1.00 0.00 O -HETATM 281 H1 HOH A 94 10.316 12.474 24.440 1.00 0.00 H -HETATM 282 H2 HOH A 94 9.994 13.747 23.687 1.00 0.00 H -HETATM 283 O HOH A 95 24.586 25.398 11.251 1.00 0.00 O -HETATM 284 H1 HOH A 95 24.321 24.634 10.740 1.00 0.00 H -HETATM 285 H2 HOH A 95 25.055 25.953 10.628 1.00 0.00 H -HETATM 286 O HOH A 96 3.213 21.952 6.229 1.00 0.00 O -HETATM 287 H1 HOH A 96 2.454 22.019 5.649 1.00 0.00 H -HETATM 288 H2 HOH A 96 3.938 22.312 5.717 1.00 0.00 H -HETATM 289 O HOH A 97 2.374 22.324 15.959 1.00 0.00 O -HETATM 290 H1 HOH A 97 3.116 22.331 16.564 1.00 0.00 H -HETATM 291 H2 HOH A 97 1.606 22.225 16.521 1.00 0.00 H -HETATM 292 O HOH A 98 29.705 18.032 4.675 1.00 0.00 O -HETATM 293 H1 HOH A 98 30.346 17.628 5.259 1.00 0.00 H -HETATM 294 H2 HOH A 98 30.106 17.983 3.807 1.00 0.00 H -HETATM 295 O HOH A 99 11.773 27.797 1.089 1.00 0.00 O -HETATM 296 H1 HOH A 99 12.369 27.368 1.703 1.00 0.00 H -HETATM 297 H2 HOH A 99 12.345 28.160 0.413 1.00 0.00 H -HETATM 298 O HOH A 100 7.683 7.004 16.954 1.00 0.00 O -HETATM 299 H1 HOH A 100 8.288 7.744 16.899 1.00 0.00 H -HETATM 300 H2 HOH A 100 6.936 7.342 17.448 1.00 0.00 H -HETATM 301 O HOH A 101 3.196 7.397 26.946 1.00 0.00 O -HETATM 302 H1 HOH A 101 3.282 7.830 26.097 1.00 0.00 H -HETATM 303 H2 HOH A 101 2.274 7.504 27.178 1.00 0.00 H -HETATM 304 O HOH A 102 14.194 24.970 22.781 1.00 0.00 O -HETATM 305 H1 HOH A 102 13.680 25.729 23.056 1.00 0.00 H -HETATM 306 H2 HOH A 102 15.035 25.075 23.227 1.00 0.00 H -HETATM 307 O HOH A 103 20.056 14.284 25.889 1.00 0.00 O -HETATM 308 H1 HOH A 103 20.955 14.388 26.202 1.00 0.00 H -HETATM 309 H2 HOH A 103 19.989 14.886 25.148 1.00 0.00 H -HETATM 310 O HOH A 104 5.377 17.383 3.970 1.00 0.00 O -HETATM 311 H1 HOH A 104 4.867 16.663 4.341 1.00 0.00 H -HETATM 312 H2 HOH A 104 6.235 17.001 3.788 1.00 0.00 H -HETATM 313 O HOH A 105 14.269 1.607 14.671 1.00 0.00 O -HETATM 314 H1 HOH A 105 13.381 1.507 14.327 1.00 0.00 H -HETATM 315 H2 HOH A 105 14.156 1.623 15.622 1.00 0.00 H -HETATM 316 O HOH A 106 28.968 16.929 29.993 1.00 0.00 O -HETATM 317 H1 HOH A 106 29.040 17.656 29.374 1.00 0.00 H -HETATM 318 H2 HOH A 106 28.459 17.285 30.721 1.00 0.00 H -HETATM 319 O HOH A 107 29.651 25.779 2.756 1.00 0.00 O -HETATM 320 H1 HOH A 107 29.802 25.376 1.901 1.00 0.00 H -HETATM 321 H2 HOH A 107 30.519 25.824 3.157 1.00 0.00 H -HETATM 322 O HOH A 108 26.549 2.612 1.491 1.00 0.00 O -HETATM 323 H1 HOH A 108 27.503 2.691 1.462 1.00 0.00 H -HETATM 324 H2 HOH A 108 26.269 3.302 2.092 1.00 0.00 H -HETATM 325 O HOH A 109 13.034 20.062 28.823 1.00 0.00 O -HETATM 326 H1 HOH A 109 12.230 19.887 29.312 1.00 0.00 H -HETATM 327 H2 HOH A 109 13.337 20.908 29.154 1.00 0.00 H -HETATM 328 O HOH A 110 19.955 9.254 15.043 1.00 0.00 O -HETATM 329 H1 HOH A 110 19.984 9.323 14.089 1.00 0.00 H -HETATM 330 H2 HOH A 110 20.320 8.389 15.233 1.00 0.00 H -HETATM 331 O HOH A 111 3.529 8.464 24.508 1.00 0.00 O -HETATM 332 H1 HOH A 111 3.232 9.295 24.880 1.00 0.00 H -HETATM 333 H2 HOH A 111 3.941 8.706 23.679 1.00 0.00 H -HETATM 334 O HOH A 112 7.726 13.426 1.148 1.00 0.00 O -HETATM 335 H1 HOH A 112 8.106 13.540 2.019 1.00 0.00 H -HETATM 336 H2 HOH A 112 6.852 13.072 1.312 1.00 0.00 H -HETATM 337 O HOH A 113 25.704 27.350 26.305 1.00 0.00 O -HETATM 338 H1 HOH A 113 25.504 28.053 26.924 1.00 0.00 H -HETATM 339 H2 HOH A 113 24.962 26.750 26.376 1.00 0.00 H -HETATM 340 O HOH A 114 23.468 7.209 26.564 1.00 0.00 O -HETATM 341 H1 HOH A 114 24.039 6.584 26.117 1.00 0.00 H -HETATM 342 H2 HOH A 114 23.847 7.298 27.438 1.00 0.00 H -HETATM 343 O HOH A 115 13.335 18.441 5.418 1.00 0.00 O -HETATM 344 H1 HOH A 115 13.442 18.774 4.527 1.00 0.00 H -HETATM 345 H2 HOH A 115 12.721 19.050 5.829 1.00 0.00 H -HETATM 346 O HOH A 116 14.236 15.991 29.467 1.00 0.00 O -HETATM 347 H1 HOH A 116 14.913 15.844 28.806 1.00 0.00 H -HETATM 348 H2 HOH A 116 13.418 16.015 28.971 1.00 0.00 H -HETATM 349 O HOH A 117 1.420 28.424 24.518 1.00 0.00 O -HETATM 350 H1 HOH A 117 2.092 27.921 24.058 1.00 0.00 H -HETATM 351 H2 HOH A 117 1.851 28.725 25.318 1.00 0.00 H -HETATM 352 O HOH A 118 26.438 1.993 15.519 1.00 0.00 O -HETATM 353 H1 HOH A 118 25.845 1.246 15.592 1.00 0.00 H -HETATM 354 H2 HOH A 118 26.026 2.563 14.869 1.00 0.00 H -HETATM 355 O HOH A 119 4.294 11.480 16.396 1.00 0.00 O -HETATM 356 H1 HOH A 119 4.350 12.172 15.737 1.00 0.00 H -HETATM 357 H2 HOH A 119 3.465 11.643 16.845 1.00 0.00 H -HETATM 358 O HOH A 120 8.600 20.667 8.402 1.00 0.00 O -HETATM 359 H1 HOH A 120 8.408 19.748 8.215 1.00 0.00 H -HETATM 360 H2 HOH A 120 7.806 20.997 8.823 1.00 0.00 H -HETATM 361 O HOH A 121 2.623 14.250 23.250 1.00 0.00 O -HETATM 362 H1 HOH A 121 3.166 14.928 23.654 1.00 0.00 H -HETATM 363 H2 HOH A 121 2.087 13.913 23.968 1.00 0.00 H -HETATM 364 O HOH A 122 12.179 12.304 0.749 1.00 0.00 O -HETATM 365 H1 HOH A 122 11.620 11.545 0.920 1.00 0.00 H -HETATM 366 H2 HOH A 122 11.568 13.033 0.644 1.00 0.00 H -HETATM 367 O HOH A 123 24.960 4.540 5.929 1.00 0.00 O -HETATM 368 H1 HOH A 123 24.124 4.109 6.106 1.00 0.00 H -HETATM 369 H2 HOH A 123 25.548 4.213 6.610 1.00 0.00 H -HETATM 370 O HOH A 124 10.033 9.899 21.226 1.00 0.00 O -HETATM 371 H1 HOH A 124 10.650 10.323 20.629 1.00 0.00 H -HETATM 372 H2 HOH A 124 10.002 8.989 20.933 1.00 0.00 H -HETATM 373 O HOH A 125 8.446 11.149 5.320 1.00 0.00 O -HETATM 374 H1 HOH A 125 9.230 10.722 4.976 1.00 0.00 H -HETATM 375 H2 HOH A 125 7.885 10.428 5.604 1.00 0.00 H -HETATM 376 O HOH A 126 21.417 26.696 29.950 1.00 0.00 O -HETATM 377 H1 HOH A 126 21.744 27.035 29.117 1.00 0.00 H -HETATM 378 H2 HOH A 126 21.204 25.780 29.769 1.00 0.00 H -HETATM 379 O HOH A 127 11.230 29.680 19.624 1.00 0.00 O -HETATM 380 H1 HOH A 127 11.981 29.647 19.030 1.00 0.00 H -HETATM 381 H2 HOH A 127 10.652 30.341 19.243 1.00 0.00 H -HETATM 382 O HOH A 128 23.172 17.916 18.604 1.00 0.00 O -HETATM 383 H1 HOH A 128 23.195 18.149 17.676 1.00 0.00 H -HETATM 384 H2 HOH A 128 23.680 17.107 18.661 1.00 0.00 H -HETATM 385 O HOH A 129 13.461 15.159 15.949 1.00 0.00 O -HETATM 386 H1 HOH A 129 14.171 15.777 15.774 1.00 0.00 H -HETATM 387 H2 HOH A 129 12.784 15.385 15.311 1.00 0.00 H -HETATM 388 O HOH A 130 13.006 27.414 22.895 1.00 0.00 O -HETATM 389 H1 HOH A 130 12.341 27.358 23.582 1.00 0.00 H -HETATM 390 H2 HOH A 130 12.509 27.376 22.078 1.00 0.00 H -HETATM 391 O HOH A 131 22.327 11.695 1.065 1.00 0.00 O -HETATM 392 H1 HOH A 131 22.685 11.779 0.181 1.00 0.00 H -HETATM 393 H2 HOH A 131 21.743 10.937 1.016 1.00 0.00 H -HETATM 394 O HOH A 132 12.104 16.870 13.617 1.00 0.00 O -HETATM 395 H1 HOH A 132 12.495 17.689 13.921 1.00 0.00 H -HETATM 396 H2 HOH A 132 11.297 16.786 14.126 1.00 0.00 H -HETATM 397 O HOH A 133 5.906 23.631 28.037 1.00 0.00 O -HETATM 398 H1 HOH A 133 5.696 24.470 27.628 1.00 0.00 H -HETATM 399 H2 HOH A 133 5.140 23.428 28.575 1.00 0.00 H -HETATM 400 O HOH A 134 27.303 20.582 13.994 1.00 0.00 O -HETATM 401 H1 HOH A 134 28.099 20.515 14.522 1.00 0.00 H -HETATM 402 H2 HOH A 134 27.223 19.727 13.572 1.00 0.00 H -HETATM 403 O HOH A 135 4.680 19.828 7.485 1.00 0.00 O -HETATM 404 H1 HOH A 135 4.906 20.431 8.194 1.00 0.00 H -HETATM 405 H2 HOH A 135 4.062 20.318 6.942 1.00 0.00 H -HETATM 406 O HOH A 136 2.752 5.318 8.669 1.00 0.00 O -HETATM 407 H1 HOH A 136 3.400 4.871 8.124 1.00 0.00 H -HETATM 408 H2 HOH A 136 3.038 6.232 8.681 1.00 0.00 H -HETATM 409 O HOH A 137 17.796 4.525 5.230 1.00 0.00 O -HETATM 410 H1 HOH A 137 17.976 3.675 4.829 1.00 0.00 H -HETATM 411 H2 HOH A 137 16.895 4.724 4.976 1.00 0.00 H -HETATM 412 O HOH A 138 2.400 17.247 17.071 1.00 0.00 O -HETATM 413 H1 HOH A 138 2.684 17.385 16.167 1.00 0.00 H -HETATM 414 H2 HOH A 138 2.544 18.091 17.499 1.00 0.00 H -HETATM 415 O HOH A 139 28.896 1.227 30.414 1.00 0.00 O -HETATM 416 H1 HOH A 139 28.878 0.283 30.573 1.00 0.00 H -HETATM 417 H2 HOH A 139 28.971 1.616 31.285 1.00 0.00 H -HETATM 418 O HOH A 140 22.428 14.768 26.893 1.00 0.00 O -HETATM 419 H1 HOH A 140 23.044 14.149 26.501 1.00 0.00 H -HETATM 420 H2 HOH A 140 22.894 15.604 26.890 1.00 0.00 H -HETATM 421 O HOH A 141 14.625 8.311 24.957 1.00 0.00 O -HETATM 422 H1 HOH A 141 15.269 8.661 25.572 1.00 0.00 H -HETATM 423 H2 HOH A 141 15.112 8.193 24.141 1.00 0.00 H -HETATM 424 O HOH A 142 22.568 23.673 17.422 1.00 0.00 O -HETATM 425 H1 HOH A 142 22.138 23.920 18.242 1.00 0.00 H -HETATM 426 H2 HOH A 142 23.139 22.943 17.661 1.00 0.00 H -HETATM 427 O HOH A 143 17.131 7.654 16.021 1.00 0.00 O -HETATM 428 H1 HOH A 143 16.282 7.618 16.461 1.00 0.00 H -HETATM 429 H2 HOH A 143 17.383 8.577 16.060 1.00 0.00 H -HETATM 430 O HOH A 144 11.541 1.943 13.514 1.00 0.00 O -HETATM 431 H1 HOH A 144 11.614 2.616 12.838 1.00 0.00 H -HETATM 432 H2 HOH A 144 11.017 2.351 14.203 1.00 0.00 H -HETATM 433 O HOH A 145 2.138 19.852 29.740 1.00 0.00 O -HETATM 434 H1 HOH A 145 2.962 20.239 30.036 1.00 0.00 H -HETATM 435 H2 HOH A 145 1.500 20.109 30.406 1.00 0.00 H -HETATM 436 O HOH A 146 26.348 9.147 19.700 1.00 0.00 O -HETATM 437 H1 HOH A 146 26.052 10.032 19.485 1.00 0.00 H -HETATM 438 H2 HOH A 146 26.115 9.033 20.621 1.00 0.00 H -HETATM 439 O HOH A 147 21.266 5.845 17.783 1.00 0.00 O -HETATM 440 H1 HOH A 147 20.332 5.949 17.965 1.00 0.00 H -HETATM 441 H2 HOH A 147 21.393 6.265 16.932 1.00 0.00 H -HETATM 442 O HOH A 148 3.508 12.468 11.739 1.00 0.00 O -HETATM 443 H1 HOH A 148 2.686 12.323 11.272 1.00 0.00 H -HETATM 444 H2 HOH A 148 3.736 11.610 12.097 1.00 0.00 H -HETATM 445 O HOH A 149 9.483 3.343 19.132 1.00 0.00 O -HETATM 446 H1 HOH A 149 8.693 3.715 18.741 1.00 0.00 H -HETATM 447 H2 HOH A 149 9.718 3.955 19.829 1.00 0.00 H -HETATM 448 O HOH A 150 22.268 3.789 6.311 1.00 0.00 O -HETATM 449 H1 HOH A 150 22.039 3.044 6.866 1.00 0.00 H -HETATM 450 H2 HOH A 150 22.322 3.424 5.428 1.00 0.00 H -HETATM 451 O HOH A 151 29.489 23.751 12.150 1.00 0.00 O -HETATM 452 H1 HOH A 151 29.559 22.866 11.792 1.00 0.00 H -HETATM 453 H2 HOH A 151 28.631 23.771 12.574 1.00 0.00 H -HETATM 454 O HOH A 152 1.085 25.125 12.060 1.00 0.00 O -HETATM 455 H1 HOH A 152 0.242 24.672 12.060 1.00 0.00 H -HETATM 456 H2 HOH A 152 1.451 24.950 12.927 1.00 0.00 H -HETATM 457 O HOH A 153 15.680 4.031 19.181 1.00 0.00 O -HETATM 458 H1 HOH A 153 16.135 3.195 19.075 1.00 0.00 H -HETATM 459 H2 HOH A 153 16.314 4.594 19.625 1.00 0.00 H -HETATM 460 O HOH A 154 30.248 11.512 29.785 1.00 0.00 O -HETATM 461 H1 HOH A 154 30.279 11.357 28.841 1.00 0.00 H -HETATM 462 H2 HOH A 154 29.317 11.472 30.004 1.00 0.00 H -HETATM 463 O HOH A 155 23.594 24.580 5.144 1.00 0.00 O -HETATM 464 H1 HOH A 155 23.918 24.235 5.975 1.00 0.00 H -HETATM 465 H2 HOH A 155 24.316 25.108 4.804 1.00 0.00 H -HETATM 466 O HOH A 156 28.068 12.631 25.934 1.00 0.00 O -HETATM 467 H1 HOH A 156 28.619 13.280 25.498 1.00 0.00 H -HETATM 468 H2 HOH A 156 27.758 12.065 25.227 1.00 0.00 H -HETATM 469 O HOH A 157 2.500 24.115 26.076 1.00 0.00 O -HETATM 470 H1 HOH A 157 2.877 23.242 25.969 1.00 0.00 H -HETATM 471 H2 HOH A 157 3.252 24.683 26.242 1.00 0.00 H -HETATM 472 O HOH A 158 17.971 14.792 17.746 1.00 0.00 O -HETATM 473 H1 HOH A 158 17.473 15.582 17.537 1.00 0.00 H -HETATM 474 H2 HOH A 158 17.332 14.082 17.687 1.00 0.00 H -HETATM 475 O HOH A 159 14.782 4.320 14.200 1.00 0.00 O -HETATM 476 H1 HOH A 159 14.584 4.691 15.060 1.00 0.00 H -HETATM 477 H2 HOH A 159 14.646 3.378 14.309 1.00 0.00 H -HETATM 478 O HOH A 160 14.964 19.485 26.801 1.00 0.00 O -HETATM 479 H1 HOH A 160 14.376 19.740 27.513 1.00 0.00 H -HETATM 480 H2 HOH A 160 14.661 19.991 26.047 1.00 0.00 H -HETATM 481 O HOH A 161 25.658 18.791 8.540 1.00 0.00 O -HETATM 482 H1 HOH A 161 26.144 19.328 9.166 1.00 0.00 H -HETATM 483 H2 HOH A 161 26.265 18.090 8.303 1.00 0.00 H -HETATM 484 O HOH A 162 10.442 31.020 22.020 1.00 0.00 O -HETATM 485 H1 HOH A 162 9.570 30.638 21.915 1.00 0.00 H -HETATM 486 H2 HOH A 162 10.966 30.615 21.329 1.00 0.00 H -HETATM 487 O HOH A 163 12.650 8.581 9.765 1.00 0.00 O -HETATM 488 H1 HOH A 163 11.896 8.224 10.235 1.00 0.00 H -HETATM 489 H2 HOH A 163 13.366 8.549 10.401 1.00 0.00 H -HETATM 490 O HOH A 164 14.137 8.050 11.844 1.00 0.00 O -HETATM 491 H1 HOH A 164 15.053 8.283 11.693 1.00 0.00 H -HETATM 492 H2 HOH A 164 13.830 8.688 12.488 1.00 0.00 H -HETATM 493 O HOH A 165 8.039 6.192 28.571 1.00 0.00 O -HETATM 494 H1 HOH A 165 8.473 7.025 28.388 1.00 0.00 H -HETATM 495 H2 HOH A 165 8.649 5.724 29.141 1.00 0.00 H -HETATM 496 O HOH A 166 29.264 5.967 24.964 1.00 0.00 O -HETATM 497 H1 HOH A 166 29.803 6.694 24.652 1.00 0.00 H -HETATM 498 H2 HOH A 166 29.504 5.231 24.401 1.00 0.00 H -HETATM 499 O HOH A 167 19.067 24.676 28.639 1.00 0.00 O -HETATM 500 H1 HOH A 167 18.428 24.009 28.890 1.00 0.00 H -HETATM 501 H2 HOH A 167 19.340 24.427 27.756 1.00 0.00 H -HETATM 502 O HOH A 168 6.872 30.072 27.251 1.00 0.00 O -HETATM 503 H1 HOH A 168 7.001 30.861 27.777 1.00 0.00 H -HETATM 504 H2 HOH A 168 6.317 30.355 26.525 1.00 0.00 H -HETATM 505 O HOH A 169 20.644 14.699 11.197 1.00 0.00 O -HETATM 506 H1 HOH A 169 21.519 14.670 10.807 1.00 0.00 H -HETATM 507 H2 HOH A 169 20.137 15.253 10.604 1.00 0.00 H -HETATM 508 O HOH A 170 15.899 15.565 27.380 1.00 0.00 O -HETATM 509 H1 HOH A 170 15.644 14.646 27.297 1.00 0.00 H -HETATM 510 H2 HOH A 170 16.836 15.537 27.574 1.00 0.00 H -HETATM 511 O HOH A 171 13.721 20.324 16.979 1.00 0.00 O -HETATM 512 H1 HOH A 171 13.651 21.264 16.808 1.00 0.00 H -HETATM 513 H2 HOH A 171 14.112 20.267 17.851 1.00 0.00 H -HETATM 514 O HOH A 172 18.494 12.190 22.128 1.00 0.00 O -HETATM 515 H1 HOH A 172 19.354 12.294 22.536 1.00 0.00 H -HETATM 516 H2 HOH A 172 18.658 11.642 21.361 1.00 0.00 H -HETATM 517 O HOH A 173 3.101 27.092 15.589 1.00 0.00 O -HETATM 518 H1 HOH A 173 3.062 27.410 16.491 1.00 0.00 H -HETATM 519 H2 HOH A 173 3.834 27.568 15.198 1.00 0.00 H -HETATM 520 O HOH A 174 17.284 6.649 9.530 1.00 0.00 O -HETATM 521 H1 HOH A 174 17.673 5.987 8.958 1.00 0.00 H -HETATM 522 H2 HOH A 174 18.004 6.930 10.095 1.00 0.00 H -HETATM 523 O HOH A 175 27.063 25.292 23.086 1.00 0.00 O -HETATM 524 H1 HOH A 175 26.784 25.317 22.171 1.00 0.00 H -HETATM 525 H2 HOH A 175 26.854 24.404 23.377 1.00 0.00 H -HETATM 526 O HOH A 176 13.149 27.667 5.054 1.00 0.00 O -HETATM 527 H1 HOH A 176 13.611 27.317 5.815 1.00 0.00 H -HETATM 528 H2 HOH A 176 13.590 28.495 4.865 1.00 0.00 H -HETATM 529 O HOH A 177 23.600 7.457 10.788 1.00 0.00 O -HETATM 530 H1 HOH A 177 22.688 7.228 10.608 1.00 0.00 H -HETATM 531 H2 HOH A 177 24.102 6.979 10.128 1.00 0.00 H -HETATM 532 O HOH A 178 16.885 13.196 24.183 1.00 0.00 O -HETATM 533 H1 HOH A 178 17.127 12.808 25.024 1.00 0.00 H -HETATM 534 H2 HOH A 178 17.278 12.617 23.530 1.00 0.00 H -HETATM 535 O HOH A 179 9.598 0.738 18.482 1.00 0.00 O -HETATM 536 H1 HOH A 179 9.523 1.625 18.834 1.00 0.00 H -HETATM 537 H2 HOH A 179 9.293 0.812 17.578 1.00 0.00 H -HETATM 538 O HOH A 180 17.922 16.516 0.289 1.00 0.00 O -HETATM 539 H1 HOH A 180 18.704 16.764 -0.204 1.00 0.00 H -HETATM 540 H2 HOH A 180 17.967 15.561 0.345 1.00 0.00 H -HETATM 541 O HOH A 181 4.093 13.352 14.287 1.00 0.00 O -HETATM 542 H1 HOH A 181 4.735 14.039 14.108 1.00 0.00 H -HETATM 543 H2 HOH A 181 3.906 12.968 13.430 1.00 0.00 H -HETATM 544 O HOH A 182 0.435 2.070 8.391 1.00 0.00 O -HETATM 545 H1 HOH A 182 0.123 2.945 8.624 1.00 0.00 H -HETATM 546 H2 HOH A 182 0.649 2.132 7.460 1.00 0.00 H -HETATM 547 O HOH A 183 23.909 18.234 23.168 1.00 0.00 O -HETATM 548 H1 HOH A 183 24.715 17.767 22.947 1.00 0.00 H -HETATM 549 H2 HOH A 183 24.023 19.104 22.785 1.00 0.00 H -HETATM 550 O HOH A 184 8.817 15.373 7.676 1.00 0.00 O -HETATM 551 H1 HOH A 184 8.416 14.507 7.752 1.00 0.00 H -HETATM 552 H2 HOH A 184 9.571 15.342 8.264 1.00 0.00 H -HETATM 553 O HOH A 185 5.089 27.960 28.227 1.00 0.00 O -HETATM 554 H1 HOH A 185 5.448 27.544 29.011 1.00 0.00 H -HETATM 555 H2 HOH A 185 5.666 28.706 28.065 1.00 0.00 H -HETATM 556 O HOH A 186 15.915 8.633 8.343 1.00 0.00 O -HETATM 557 H1 HOH A 186 16.631 9.068 7.880 1.00 0.00 H -HETATM 558 H2 HOH A 186 16.317 7.857 8.734 1.00 0.00 H -HETATM 559 O HOH A 187 5.320 30.638 19.741 1.00 0.00 O -HETATM 560 H1 HOH A 187 4.854 29.903 20.141 1.00 0.00 H -HETATM 561 H2 HOH A 187 6.226 30.338 19.670 1.00 0.00 H -HETATM 562 O HOH A 188 18.717 27.750 14.371 1.00 0.00 O -HETATM 563 H1 HOH A 188 18.682 27.855 13.421 1.00 0.00 H -HETATM 564 H2 HOH A 188 18.517 28.620 14.716 1.00 0.00 H -HETATM 565 O HOH A 189 18.416 18.610 4.850 1.00 0.00 O -HETATM 566 H1 HOH A 189 18.139 18.372 3.965 1.00 0.00 H -HETATM 567 H2 HOH A 189 18.986 19.369 4.728 1.00 0.00 H -HETATM 568 O HOH A 190 14.038 12.656 9.712 1.00 0.00 O -HETATM 569 H1 HOH A 190 14.642 11.913 9.735 1.00 0.00 H -HETATM 570 H2 HOH A 190 13.992 12.956 10.619 1.00 0.00 H -HETATM 571 O HOH A 191 9.783 4.575 30.062 1.00 0.00 O -HETATM 572 H1 HOH A 191 10.574 4.614 29.525 1.00 0.00 H -HETATM 573 H2 HOH A 191 9.482 3.670 29.981 1.00 0.00 H -HETATM 574 O HOH A 192 1.310 8.521 21.757 1.00 0.00 O -HETATM 575 H1 HOH A 192 1.005 9.164 21.117 1.00 0.00 H -HETATM 576 H2 HOH A 192 2.247 8.696 21.847 1.00 0.00 H -HETATM 577 O HOH A 193 18.511 9.397 29.299 1.00 0.00 O -HETATM 578 H1 HOH A 193 17.578 9.508 29.482 1.00 0.00 H -HETATM 579 H2 HOH A 193 18.614 8.460 29.138 1.00 0.00 H -HETATM 580 O HOH A 194 17.929 28.724 22.604 1.00 0.00 O -HETATM 581 H1 HOH A 194 16.977 28.790 22.682 1.00 0.00 H -HETATM 582 H2 HOH A 194 18.162 27.973 23.149 1.00 0.00 H -HETATM 583 O HOH A 195 14.271 7.789 1.674 1.00 0.00 O -HETATM 584 H1 HOH A 195 14.907 7.121 1.930 1.00 0.00 H -HETATM 585 H2 HOH A 195 14.769 8.607 1.675 1.00 0.00 H -HETATM 586 O HOH A 196 9.217 21.592 26.130 1.00 0.00 O -HETATM 587 H1 HOH A 196 8.909 21.536 25.225 1.00 0.00 H -HETATM 588 H2 HOH A 196 10.028 21.085 26.138 1.00 0.00 H -HETATM 589 O HOH A 197 25.555 8.440 22.191 1.00 0.00 O -HETATM 590 H1 HOH A 197 26.421 8.227 22.539 1.00 0.00 H -HETATM 591 H2 HOH A 197 25.222 7.609 21.852 1.00 0.00 H -HETATM 592 O HOH A 198 28.745 15.455 21.910 1.00 0.00 O -HETATM 593 H1 HOH A 198 28.627 14.518 22.066 1.00 0.00 H -HETATM 594 H2 HOH A 198 29.090 15.508 21.018 1.00 0.00 H -HETATM 595 O HOH A 199 20.705 19.613 0.661 1.00 0.00 O -HETATM 596 H1 HOH A 199 21.253 19.698 1.441 1.00 0.00 H -HETATM 597 H2 HOH A 199 19.816 19.785 0.973 1.00 0.00 H -HETATM 598 O HOH A 200 1.805 10.603 20.078 1.00 0.00 O -HETATM 599 H1 HOH A 200 1.946 10.712 19.137 1.00 0.00 H -HETATM 600 H2 HOH A 200 2.387 11.247 20.483 1.00 0.00 H -HETATM 601 O HOH A 201 15.721 8.714 22.469 1.00 0.00 O -HETATM 602 H1 HOH A 201 15.585 9.651 22.324 1.00 0.00 H -HETATM 603 H2 HOH A 201 16.656 8.581 22.317 1.00 0.00 H -HETATM 604 O HOH A 202 11.333 23.452 13.019 1.00 0.00 O -HETATM 605 H1 HOH A 202 10.593 23.649 12.445 1.00 0.00 H -HETATM 606 H2 HOH A 202 11.981 23.043 12.445 1.00 0.00 H -HETATM 607 O HOH A 203 22.847 8.975 22.819 1.00 0.00 O -HETATM 608 H1 HOH A 203 23.007 9.227 23.729 1.00 0.00 H -HETATM 609 H2 HOH A 203 23.703 8.697 22.493 1.00 0.00 H -HETATM 610 O HOH A 204 8.980 29.674 9.282 1.00 0.00 O -HETATM 611 H1 HOH A 204 9.782 29.191 9.083 1.00 0.00 H -HETATM 612 H2 HOH A 204 8.305 29.246 8.754 1.00 0.00 H -HETATM 613 O HOH A 205 17.884 25.085 11.443 1.00 0.00 O -HETATM 614 H1 HOH A 205 17.692 24.942 10.516 1.00 0.00 H -HETATM 615 H2 HOH A 205 18.151 26.003 11.494 1.00 0.00 H -HETATM 616 O HOH A 206 6.168 17.726 30.619 1.00 0.00 O -HETATM 617 H1 HOH A 206 6.297 18.199 29.797 1.00 0.00 H -HETATM 618 H2 HOH A 206 5.276 17.947 30.885 1.00 0.00 H -HETATM 619 O HOH A 207 5.666 25.416 22.633 1.00 0.00 O -HETATM 620 H1 HOH A 207 5.416 24.493 22.599 1.00 0.00 H -HETATM 621 H2 HOH A 207 6.271 25.528 21.900 1.00 0.00 H -HETATM 622 O HOH A 208 12.461 19.564 20.482 1.00 0.00 O -HETATM 623 H1 HOH A 208 12.183 18.888 19.863 1.00 0.00 H -HETATM 624 H2 HOH A 208 12.062 20.369 20.153 1.00 0.00 H -HETATM 625 O HOH A 209 1.448 10.313 13.487 1.00 0.00 O -HETATM 626 H1 HOH A 209 1.236 10.079 14.390 1.00 0.00 H -HETATM 627 H2 HOH A 209 2.360 10.044 13.378 1.00 0.00 H -HETATM 628 O HOH A 210 18.388 8.154 21.917 1.00 0.00 O -HETATM 629 H1 HOH A 210 19.164 8.564 21.534 1.00 0.00 H -HETATM 630 H2 HOH A 210 18.668 7.876 22.788 1.00 0.00 H -HETATM 631 O HOH A 211 18.559 4.967 7.825 1.00 0.00 O -HETATM 632 H1 HOH A 211 18.210 4.940 6.934 1.00 0.00 H -HETATM 633 H2 HOH A 211 19.473 5.230 7.717 1.00 0.00 H -HETATM 634 O HOH A 212 7.031 4.128 13.174 1.00 0.00 O -HETATM 635 H1 HOH A 212 6.862 4.747 12.464 1.00 0.00 H -HETATM 636 H2 HOH A 212 6.221 4.120 13.684 1.00 0.00 H -HETATM 637 O HOH A 213 19.981 15.947 23.842 1.00 0.00 O -HETATM 638 H1 HOH A 213 20.602 15.996 23.115 1.00 0.00 H -HETATM 639 H2 HOH A 213 19.124 15.874 23.422 1.00 0.00 H -HETATM 640 O HOH A 214 13.382 3.151 22.896 1.00 0.00 O -HETATM 641 H1 HOH A 214 13.799 3.486 23.690 1.00 0.00 H -HETATM 642 H2 HOH A 214 13.454 3.867 22.266 1.00 0.00 H -HETATM 643 O HOH A 215 11.381 25.841 8.025 1.00 0.00 O -HETATM 644 H1 HOH A 215 11.988 25.147 7.769 1.00 0.00 H -HETATM 645 H2 HOH A 215 10.720 25.850 7.332 1.00 0.00 H -HETATM 646 O HOH A 216 18.209 0.054 30.063 1.00 0.00 O -HETATM 647 H1 HOH A 216 18.720 0.298 29.291 1.00 0.00 H -HETATM 648 H2 HOH A 216 18.861 -0.073 30.752 1.00 0.00 H -HETATM 649 O HOH A 217 8.182 23.213 18.878 1.00 0.00 O -HETATM 650 H1 HOH A 217 8.991 23.080 18.385 1.00 0.00 H -HETATM 651 H2 HOH A 217 7.553 23.526 18.228 1.00 0.00 H -HETATM 652 O HOH A 218 12.901 14.163 25.943 1.00 0.00 O -HETATM 653 H1 HOH A 218 12.596 14.862 26.521 1.00 0.00 H -HETATM 654 H2 HOH A 218 12.275 13.451 26.077 1.00 0.00 H -HETATM 655 O HOH A 219 7.799 16.317 3.797 1.00 0.00 O -HETATM 656 H1 HOH A 219 7.913 15.369 3.724 1.00 0.00 H -HETATM 657 H2 HOH A 219 8.533 16.605 4.340 1.00 0.00 H -HETATM 658 O HOH A 220 5.489 18.399 18.760 1.00 0.00 O -HETATM 659 H1 HOH A 220 4.658 18.852 18.616 1.00 0.00 H -HETATM 660 H2 HOH A 220 5.880 18.332 17.888 1.00 0.00 H -HETATM 661 O HOH A 221 16.560 17.050 17.630 1.00 0.00 O -HETATM 662 H1 HOH A 221 16.023 17.049 16.837 1.00 0.00 H -HETATM 663 H2 HOH A 221 16.844 17.959 17.726 1.00 0.00 H -HETATM 664 O HOH A 222 15.823 15.931 12.305 1.00 0.00 O -HETATM 665 H1 HOH A 222 15.125 16.582 12.375 1.00 0.00 H -HETATM 666 H2 HOH A 222 16.538 16.288 12.831 1.00 0.00 H -HETATM 667 O HOH A 223 19.474 22.790 19.637 1.00 0.00 O -HETATM 668 H1 HOH A 223 18.540 22.987 19.568 1.00 0.00 H -HETATM 669 H2 HOH A 223 19.573 21.940 19.208 1.00 0.00 H -HETATM 670 O HOH A 224 18.565 13.143 28.790 1.00 0.00 O -HETATM 671 H1 HOH A 224 18.285 13.243 29.700 1.00 0.00 H -HETATM 672 H2 HOH A 224 18.365 13.986 28.383 1.00 0.00 H -HETATM 673 O HOH A 225 29.799 30.062 4.683 1.00 0.00 O -HETATM 674 H1 HOH A 225 29.761 29.586 5.512 1.00 0.00 H -HETATM 675 H2 HOH A 225 30.734 30.188 4.520 1.00 0.00 H -HETATM 676 O HOH A 226 27.276 11.035 23.916 1.00 0.00 O -HETATM 677 H1 HOH A 226 26.477 11.357 23.499 1.00 0.00 H -HETATM 678 H2 HOH A 226 27.343 10.122 23.635 1.00 0.00 H -HETATM 679 O HOH A 227 3.886 6.587 17.656 1.00 0.00 O -HETATM 680 H1 HOH A 227 4.485 7.289 17.911 1.00 0.00 H -HETATM 681 H2 HOH A 227 3.995 5.921 18.335 1.00 0.00 H -HETATM 682 O HOH A 228 27.572 10.279 9.631 1.00 0.00 O -HETATM 683 H1 HOH A 228 26.880 9.791 10.078 1.00 0.00 H -HETATM 684 H2 HOH A 228 28.029 10.743 10.332 1.00 0.00 H -HETATM 685 O HOH A 229 1.207 13.159 7.355 1.00 0.00 O -HETATM 686 H1 HOH A 229 1.210 12.266 7.699 1.00 0.00 H -HETATM 687 H2 HOH A 229 0.848 13.074 6.472 1.00 0.00 H -HETATM 688 O HOH A 230 9.198 18.897 23.994 1.00 0.00 O -HETATM 689 H1 HOH A 230 9.208 18.295 24.739 1.00 0.00 H -HETATM 690 H2 HOH A 230 10.043 18.761 23.565 1.00 0.00 H -HETATM 691 O HOH A 231 13.790 21.965 25.349 1.00 0.00 O -HETATM 692 H1 HOH A 231 13.354 22.212 24.534 1.00 0.00 H -HETATM 693 H2 HOH A 231 14.117 22.790 25.707 1.00 0.00 H -HETATM 694 O HOH A 232 27.596 25.943 17.340 1.00 0.00 O -HETATM 695 H1 HOH A 232 27.530 26.893 17.433 1.00 0.00 H -HETATM 696 H2 HOH A 232 27.203 25.758 16.487 1.00 0.00 H -HETATM 697 O HOH A 233 25.603 2.113 29.681 1.00 0.00 O -HETATM 698 H1 HOH A 233 25.810 2.246 30.606 1.00 0.00 H -HETATM 699 H2 HOH A 233 26.249 1.473 29.380 1.00 0.00 H -HETATM 700 O HOH A 234 7.149 13.129 19.704 1.00 0.00 O -HETATM 701 H1 HOH A 234 6.950 13.982 20.090 1.00 0.00 H -HETATM 702 H2 HOH A 234 7.669 12.679 20.369 1.00 0.00 H -HETATM 703 O HOH A 235 8.089 10.285 14.209 1.00 0.00 O -HETATM 704 H1 HOH A 235 8.654 10.121 13.454 1.00 0.00 H -HETATM 705 H2 HOH A 235 8.098 11.237 14.313 1.00 0.00 H -HETATM 706 O HOH A 236 2.832 29.192 26.990 1.00 0.00 O -HETATM 707 H1 HOH A 236 2.406 29.674 27.698 1.00 0.00 H -HETATM 708 H2 HOH A 236 3.501 28.664 27.427 1.00 0.00 H -HETATM 709 O HOH A 237 16.477 18.005 23.695 1.00 0.00 O -HETATM 710 H1 HOH A 237 15.731 17.761 24.242 1.00 0.00 H -HETATM 711 H2 HOH A 237 16.929 17.178 23.523 1.00 0.00 H -HETATM 712 O HOH A 238 4.620 22.421 17.629 1.00 0.00 O -HETATM 713 H1 HOH A 238 5.187 23.163 17.417 1.00 0.00 H -HETATM 714 H2 HOH A 238 5.170 21.650 17.486 1.00 0.00 H -HETATM 715 O HOH A 239 4.936 4.003 14.658 1.00 0.00 O -HETATM 716 H1 HOH A 239 4.095 3.575 14.495 1.00 0.00 H -HETATM 717 H2 HOH A 239 4.706 4.901 14.896 1.00 0.00 H -HETATM 718 O HOH A 240 6.259 5.023 26.571 1.00 0.00 O -HETATM 719 H1 HOH A 240 6.679 4.176 26.725 1.00 0.00 H -HETATM 720 H2 HOH A 240 6.788 5.647 27.068 1.00 0.00 H -HETATM 721 O HOH A 241 24.657 16.349 29.983 1.00 0.00 O -HETATM 722 H1 HOH A 241 25.469 15.905 29.740 1.00 0.00 H -HETATM 723 H2 HOH A 241 24.706 17.198 29.544 1.00 0.00 H -HETATM 724 O HOH A 242 21.856 4.696 2.243 1.00 0.00 O -HETATM 725 H1 HOH A 242 21.329 5.295 2.771 1.00 0.00 H -HETATM 726 H2 HOH A 242 22.146 4.024 2.859 1.00 0.00 H -HETATM 727 O HOH A 243 11.459 28.444 8.619 1.00 0.00 O -HETATM 728 H1 HOH A 243 12.341 28.565 8.970 1.00 0.00 H -HETATM 729 H2 HOH A 243 11.460 27.552 8.271 1.00 0.00 H -HETATM 730 O HOH A 244 25.290 13.198 9.632 1.00 0.00 O -HETATM 731 H1 HOH A 244 25.971 13.626 10.150 1.00 0.00 H -HETATM 732 H2 HOH A 244 25.601 13.260 8.728 1.00 0.00 H -HETATM 733 O HOH A 245 12.474 4.750 2.281 1.00 0.00 O -HETATM 734 H1 HOH A 245 12.874 4.123 2.884 1.00 0.00 H -HETATM 735 H2 HOH A 245 12.247 5.500 2.830 1.00 0.00 H -HETATM 736 O HOH A 246 10.894 2.482 27.821 1.00 0.00 O -HETATM 737 H1 HOH A 246 11.313 3.343 27.847 1.00 0.00 H -HETATM 738 H2 HOH A 246 10.584 2.339 28.716 1.00 0.00 H -HETATM 739 O HOH A 247 16.166 0.228 2.711 1.00 0.00 O -HETATM 740 H1 HOH A 247 16.627 -0.531 2.354 1.00 0.00 H -HETATM 741 H2 HOH A 247 15.425 0.358 2.119 1.00 0.00 H -HETATM 742 O HOH A 248 29.222 0.503 25.829 1.00 0.00 O -HETATM 743 H1 HOH A 248 28.416 0.752 25.378 1.00 0.00 H -HETATM 744 H2 HOH A 248 29.425 -0.370 25.493 1.00 0.00 H -HETATM 745 O HOH A 249 20.250 19.545 21.156 1.00 0.00 O -HETATM 746 H1 HOH A 249 20.066 20.124 21.895 1.00 0.00 H -HETATM 747 H2 HOH A 249 19.728 18.761 21.329 1.00 0.00 H -HETATM 748 O HOH A 250 17.389 4.254 13.646 1.00 0.00 O -HETATM 749 H1 HOH A 250 17.589 3.707 12.886 1.00 0.00 H -HETATM 750 H2 HOH A 250 16.433 4.252 13.698 1.00 0.00 H -HETATM 751 O HOH A 251 23.272 27.569 17.305 1.00 0.00 O -HETATM 752 H1 HOH A 251 22.501 27.732 16.761 1.00 0.00 H -HETATM 753 H2 HOH A 251 23.596 28.442 17.528 1.00 0.00 H -HETATM 754 O HOH A 252 14.584 9.151 19.041 1.00 0.00 O -HETATM 755 H1 HOH A 252 15.429 9.549 19.247 1.00 0.00 H -HETATM 756 H2 HOH A 252 14.755 8.611 18.269 1.00 0.00 H -HETATM 757 O HOH A 253 27.115 20.355 10.497 1.00 0.00 O -HETATM 758 H1 HOH A 253 26.491 20.983 10.861 1.00 0.00 H -HETATM 759 H2 HOH A 253 27.966 20.640 10.832 1.00 0.00 H -HETATM 760 O HOH A 254 25.304 2.375 21.572 1.00 0.00 O -HETATM 761 H1 HOH A 254 25.509 2.827 20.754 1.00 0.00 H -HETATM 762 H2 HOH A 254 26.095 2.469 22.103 1.00 0.00 H -HETATM 763 O HOH A 255 11.196 14.073 4.313 1.00 0.00 O -HETATM 764 H1 HOH A 255 11.623 14.799 4.767 1.00 0.00 H -HETATM 765 H2 HOH A 255 11.428 13.299 4.826 1.00 0.00 H -HETATM 766 O HOH A 256 11.380 19.884 6.564 1.00 0.00 O -HETATM 767 H1 HOH A 256 10.608 19.798 6.004 1.00 0.00 H -HETATM 768 H2 HOH A 256 11.702 20.769 6.394 1.00 0.00 H -HETATM 769 O HOH A 257 3.142 7.945 9.005 1.00 0.00 O -HETATM 770 H1 HOH A 257 3.146 8.583 8.291 1.00 0.00 H -HETATM 771 H2 HOH A 257 2.445 8.244 9.589 1.00 0.00 H -HETATM 772 O HOH A 258 26.981 15.118 29.718 1.00 0.00 O -HETATM 773 H1 HOH A 258 26.992 14.683 30.570 1.00 0.00 H -HETATM 774 H2 HOH A 258 27.647 15.801 29.788 1.00 0.00 H -HETATM 775 O HOH A 259 25.623 16.451 3.986 1.00 0.00 O -HETATM 776 H1 HOH A 259 26.364 16.317 3.396 1.00 0.00 H -HETATM 777 H2 HOH A 259 24.868 16.545 3.406 1.00 0.00 H -HETATM 778 O HOH A 260 12.596 15.932 5.887 1.00 0.00 O -HETATM 779 H1 HOH A 260 13.035 15.536 6.639 1.00 0.00 H -HETATM 780 H2 HOH A 260 12.903 16.839 5.880 1.00 0.00 H -HETATM 781 O HOH A 261 27.513 18.129 1.336 1.00 0.00 O -HETATM 782 H1 HOH A 261 27.720 17.350 1.852 1.00 0.00 H -HETATM 783 H2 HOH A 261 26.629 18.372 1.612 1.00 0.00 H -HETATM 784 O HOH A 262 2.976 27.068 10.447 1.00 0.00 O -HETATM 785 H1 HOH A 262 2.609 26.540 11.155 1.00 0.00 H -HETATM 786 H2 HOH A 262 2.531 27.912 10.521 1.00 0.00 H -HETATM 787 O HOH A 263 27.588 28.544 17.673 1.00 0.00 O -HETATM 788 H1 HOH A 263 27.266 29.260 18.219 1.00 0.00 H -HETATM 789 H2 HOH A 263 28.432 28.853 17.344 1.00 0.00 H -HETATM 790 O HOH A 264 19.280 28.508 26.750 1.00 0.00 O -HETATM 791 H1 HOH A 264 19.334 29.409 26.433 1.00 0.00 H -HETATM 792 H2 HOH A 264 20.188 28.262 26.929 1.00 0.00 H -HETATM 793 O HOH A 265 20.185 27.280 4.975 1.00 0.00 O -HETATM 794 H1 HOH A 265 20.427 28.206 4.983 1.00 0.00 H -HETATM 795 H2 HOH A 265 20.184 27.025 5.898 1.00 0.00 H -HETATM 796 O HOH A 266 23.757 9.105 17.036 1.00 0.00 O -HETATM 797 H1 HOH A 266 24.501 9.605 16.701 1.00 0.00 H -HETATM 798 H2 HOH A 266 23.003 9.679 16.902 1.00 0.00 H -HETATM 799 O HOH A 267 7.418 25.940 1.876 1.00 0.00 O -HETATM 800 H1 HOH A 267 8.290 25.882 1.485 1.00 0.00 H -HETATM 801 H2 HOH A 267 7.489 26.648 2.516 1.00 0.00 H -HETATM 802 O HOH A 268 19.363 16.779 6.564 1.00 0.00 O -HETATM 803 H1 HOH A 268 19.113 15.877 6.363 1.00 0.00 H -HETATM 804 H2 HOH A 268 19.028 17.291 5.829 1.00 0.00 H -HETATM 805 O HOH A 269 14.606 16.857 3.194 1.00 0.00 O -HETATM 806 H1 HOH A 269 14.021 16.196 2.824 1.00 0.00 H -HETATM 807 H2 HOH A 269 14.098 17.668 3.169 1.00 0.00 H -HETATM 808 O HOH A 270 8.260 11.923 21.865 1.00 0.00 O -HETATM 809 H1 HOH A 270 8.943 11.304 21.605 1.00 0.00 H -HETATM 810 H2 HOH A 270 8.646 12.416 22.590 1.00 0.00 H -HETATM 811 O HOH A 271 7.244 21.966 4.696 1.00 0.00 O -HETATM 812 H1 HOH A 271 6.940 21.059 4.745 1.00 0.00 H -HETATM 813 H2 HOH A 271 6.449 22.491 4.787 1.00 0.00 H -HETATM 814 O HOH A 272 24.644 22.672 1.841 1.00 0.00 O -HETATM 815 H1 HOH A 272 24.003 22.676 2.551 1.00 0.00 H -HETATM 816 H2 HOH A 272 25.480 22.494 2.272 1.00 0.00 H -HETATM 817 O HOH A 273 9.876 13.262 10.687 1.00 0.00 O -HETATM 818 H1 HOH A 273 10.270 13.717 9.942 1.00 0.00 H -HETATM 819 H2 HOH A 273 10.411 13.522 11.437 1.00 0.00 H -HETATM 820 O HOH A 274 19.028 6.879 28.968 1.00 0.00 O -HETATM 821 H1 HOH A 274 18.304 6.287 28.767 1.00 0.00 H -HETATM 822 H2 HOH A 274 19.606 6.369 29.536 1.00 0.00 H -HETATM 823 O HOH A 275 3.714 25.668 30.266 1.00 0.00 O -HETATM 824 H1 HOH A 275 4.594 26.044 30.237 1.00 0.00 H -HETATM 825 H2 HOH A 275 3.806 24.810 29.852 1.00 0.00 H -HETATM 826 O HOH A 276 19.625 23.980 26.055 1.00 0.00 O -HETATM 827 H1 HOH A 276 19.444 24.762 25.534 1.00 0.00 H -HETATM 828 H2 HOH A 276 18.912 23.379 25.841 1.00 0.00 H -HETATM 829 O HOH A 277 3.672 23.090 29.365 1.00 0.00 O -HETATM 830 H1 HOH A 277 3.802 22.276 29.851 1.00 0.00 H -HETATM 831 H2 HOH A 277 2.825 22.980 28.934 1.00 0.00 H -HETATM 832 O HOH A 278 25.084 9.794 30.435 1.00 0.00 O -HETATM 833 H1 HOH A 278 24.270 10.168 30.098 1.00 0.00 H -HETATM 834 H2 HOH A 278 24.801 9.116 31.048 1.00 0.00 H -HETATM 835 O HOH A 279 9.011 29.681 1.283 1.00 0.00 O -HETATM 836 H1 HOH A 279 8.084 29.922 1.288 1.00 0.00 H -HETATM 837 H2 HOH A 279 9.272 29.756 0.365 1.00 0.00 H -HETATM 838 O HOH A 280 20.688 12.615 23.753 1.00 0.00 O -HETATM 839 H1 HOH A 280 20.738 11.738 24.135 1.00 0.00 H -HETATM 840 H2 HOH A 280 20.239 13.140 24.415 1.00 0.00 H -HETATM 841 O HOH A 281 23.354 1.286 19.709 1.00 0.00 O -HETATM 842 H1 HOH A 281 23.062 2.039 19.194 1.00 0.00 H -HETATM 843 H2 HOH A 281 23.832 1.670 20.444 1.00 0.00 H -HETATM 844 O HOH A 282 4.230 10.122 12.876 1.00 0.00 O -HETATM 845 H1 HOH A 282 4.642 9.631 12.164 1.00 0.00 H -HETATM 846 H2 HOH A 282 4.717 9.863 13.659 1.00 0.00 H -HETATM 847 O HOH A 283 3.159 17.836 6.347 1.00 0.00 O -HETATM 848 H1 HOH A 283 3.636 17.211 5.802 1.00 0.00 H -HETATM 849 H2 HOH A 283 3.839 18.278 6.857 1.00 0.00 H -HETATM 850 O HOH A 284 25.155 28.770 22.036 1.00 0.00 O -HETATM 851 H1 HOH A 284 25.911 28.429 21.559 1.00 0.00 H -HETATM 852 H2 HOH A 284 24.596 28.006 22.177 1.00 0.00 H -HETATM 853 O HOH A 285 21.890 29.035 10.695 1.00 0.00 O -HETATM 854 H1 HOH A 285 21.247 28.738 10.051 1.00 0.00 H -HETATM 855 H2 HOH A 285 22.032 28.275 11.260 1.00 0.00 H -HETATM 856 O HOH A 286 20.602 1.653 10.192 1.00 0.00 O -HETATM 857 H1 HOH A 286 21.293 1.501 9.547 1.00 0.00 H -HETATM 858 H2 HOH A 286 19.822 1.838 9.670 1.00 0.00 H -HETATM 859 O HOH A 287 29.912 22.394 19.754 1.00 0.00 O -HETATM 860 H1 HOH A 287 29.651 22.298 20.670 1.00 0.00 H -HETATM 861 H2 HOH A 287 29.225 22.934 19.364 1.00 0.00 H -HETATM 862 O HOH A 288 0.286 26.715 15.433 1.00 0.00 O -HETATM 863 H1 HOH A 288 1.243 26.732 15.461 1.00 0.00 H -HETATM 864 H2 HOH A 288 0.072 26.785 14.503 1.00 0.00 H -HETATM 865 O HOH A 289 10.763 4.852 21.000 1.00 0.00 O -HETATM 866 H1 HOH A 289 11.679 4.757 20.739 1.00 0.00 H -HETATM 867 H2 HOH A 289 10.684 4.323 21.794 1.00 0.00 H -HETATM 868 O HOH A 290 20.114 0.138 25.597 1.00 0.00 O -HETATM 869 H1 HOH A 290 19.660 0.228 24.759 1.00 0.00 H -HETATM 870 H2 HOH A 290 21.017 -0.072 25.358 1.00 0.00 H -HETATM 871 O HOH A 291 1.842 7.739 5.130 1.00 0.00 O -HETATM 872 H1 HOH A 291 1.183 7.112 5.428 1.00 0.00 H -HETATM 873 H2 HOH A 291 1.360 8.344 4.567 1.00 0.00 H -HETATM 874 O HOH A 292 17.075 25.743 21.159 1.00 0.00 O -HETATM 875 H1 HOH A 292 16.821 25.618 22.073 1.00 0.00 H -HETATM 876 H2 HOH A 292 16.513 26.452 20.848 1.00 0.00 H -HETATM 877 O HOH A 293 16.030 25.698 13.446 1.00 0.00 O -HETATM 878 H1 HOH A 293 16.784 25.587 12.868 1.00 0.00 H -HETATM 879 H2 HOH A 293 16.141 25.025 14.118 1.00 0.00 H -HETATM 880 O HOH A 294 10.476 27.906 4.736 1.00 0.00 O -HETATM 881 H1 HOH A 294 11.370 27.595 4.883 1.00 0.00 H -HETATM 882 H2 HOH A 294 10.565 28.580 4.063 1.00 0.00 H -HETATM 883 O HOH A 295 3.909 2.637 23.257 1.00 0.00 O -HETATM 884 H1 HOH A 295 4.136 2.703 24.184 1.00 0.00 H -HETATM 885 H2 HOH A 295 3.029 2.261 23.252 1.00 0.00 H -HETATM 886 O HOH A 296 12.783 12.768 19.861 1.00 0.00 O -HETATM 887 H1 HOH A 296 12.325 13.214 19.148 1.00 0.00 H -HETATM 888 H2 HOH A 296 12.626 11.838 19.702 1.00 0.00 H -HETATM 889 O HOH A 297 4.615 25.781 26.735 1.00 0.00 O -HETATM 890 H1 HOH A 297 4.662 26.597 27.235 1.00 0.00 H -HETATM 891 H2 HOH A 297 5.240 25.902 26.020 1.00 0.00 H -HETATM 892 O HOH A 298 29.197 9.627 13.119 1.00 0.00 O -HETATM 893 H1 HOH A 298 28.650 10.131 12.517 1.00 0.00 H -HETATM 894 H2 HOH A 298 30.083 9.957 12.971 1.00 0.00 H -HETATM 895 O HOH A 299 23.873 28.903 2.478 1.00 0.00 O -HETATM 896 H1 HOH A 299 23.070 28.491 2.158 1.00 0.00 H -HETATM 897 H2 HOH A 299 24.559 28.574 1.898 1.00 0.00 H -HETATM 898 O HOH A 300 29.465 7.633 17.380 1.00 0.00 O -HETATM 899 H1 HOH A 300 29.134 7.716 16.486 1.00 0.00 H -HETATM 900 H2 HOH A 300 30.377 7.362 17.274 1.00 0.00 H -HETATM 901 O HOH A 301 1.002 22.736 2.183 1.00 0.00 O -HETATM 902 H1 HOH A 301 1.816 23.226 2.066 1.00 0.00 H -HETATM 903 H2 HOH A 301 0.343 23.248 1.715 1.00 0.00 H -HETATM 904 O HOH A 302 15.685 9.900 29.721 1.00 0.00 O -HETATM 905 H1 HOH A 302 15.691 9.831 30.675 1.00 0.00 H -HETATM 906 H2 HOH A 302 15.007 10.549 29.532 1.00 0.00 H -HETATM 907 O HOH A 303 8.597 19.753 12.619 1.00 0.00 O -HETATM 908 H1 HOH A 303 9.060 20.445 12.147 1.00 0.00 H -HETATM 909 H2 HOH A 303 8.947 19.794 13.509 1.00 0.00 H -HETATM 910 O HOH A 304 -0.135 18.841 19.737 1.00 0.00 O -HETATM 911 H1 HOH A 304 0.063 18.294 20.497 1.00 0.00 H -HETATM 912 H2 HOH A 304 0.493 19.561 19.789 1.00 0.00 H -HETATM 913 O HOH A 305 4.880 14.894 27.156 1.00 0.00 O -HETATM 914 H1 HOH A 305 4.982 13.968 26.938 1.00 0.00 H -HETATM 915 H2 HOH A 305 4.021 14.949 27.575 1.00 0.00 H -HETATM 916 O HOH A 306 27.690 23.679 18.887 1.00 0.00 O -HETATM 917 H1 HOH A 306 27.101 24.166 19.464 1.00 0.00 H -HETATM 918 H2 HOH A 306 27.830 24.261 18.140 1.00 0.00 H -HETATM 919 O HOH A 307 17.743 4.080 22.016 1.00 0.00 O -HETATM 920 H1 HOH A 307 17.575 4.744 21.347 1.00 0.00 H -HETATM 921 H2 HOH A 307 18.550 3.651 21.730 1.00 0.00 H -HETATM 922 O HOH A 308 14.974 24.264 26.226 1.00 0.00 O -HETATM 923 H1 HOH A 308 14.437 24.305 27.017 1.00 0.00 H -HETATM 924 H2 HOH A 308 15.429 25.106 26.200 1.00 0.00 H -HETATM 925 O HOH A 309 24.737 6.288 21.046 1.00 0.00 O -HETATM 926 H1 HOH A 309 24.244 6.620 20.295 1.00 0.00 H -HETATM 927 H2 HOH A 309 25.376 5.685 20.666 1.00 0.00 H -HETATM 928 O HOH A 310 21.252 28.349 15.404 1.00 0.00 O -HETATM 929 H1 HOH A 310 20.348 28.105 15.602 1.00 0.00 H -HETATM 930 H2 HOH A 310 21.604 27.598 14.925 1.00 0.00 H -HETATM 931 O HOH A 311 7.975 10.069 0.468 1.00 0.00 O -HETATM 932 H1 HOH A 311 7.759 10.062 -0.464 1.00 0.00 H -HETATM 933 H2 HOH A 311 7.500 10.823 0.819 1.00 0.00 H -HETATM 934 O HOH A 312 17.354 19.826 28.283 1.00 0.00 O -HETATM 935 H1 HOH A 312 16.729 19.930 27.565 1.00 0.00 H -HETATM 936 H2 HOH A 312 16.839 19.453 28.998 1.00 0.00 H -HETATM 937 O HOH A 313 13.608 24.179 7.355 1.00 0.00 O -HETATM 938 H1 HOH A 313 14.018 25.014 7.128 1.00 0.00 H -HETATM 939 H2 HOH A 313 14.094 23.873 8.120 1.00 0.00 H -HETATM 940 O HOH A 314 5.005 8.454 10.845 1.00 0.00 O -HETATM 941 H1 HOH A 314 4.309 8.206 10.236 1.00 0.00 H -HETATM 942 H2 HOH A 314 5.731 8.721 10.283 1.00 0.00 H -HETATM 943 O HOH A 315 23.875 21.618 18.354 1.00 0.00 O -HETATM 944 H1 HOH A 315 24.817 21.446 18.357 1.00 0.00 H -HETATM 945 H2 HOH A 315 23.542 21.139 19.113 1.00 0.00 H -HETATM 946 O HOH A 316 10.143 17.225 0.415 1.00 0.00 O -HETATM 947 H1 HOH A 316 9.497 17.599 1.015 1.00 0.00 H -HETATM 948 H2 HOH A 316 10.608 16.573 0.940 1.00 0.00 H -HETATM 949 O HOH A 317 13.601 5.474 12.088 1.00 0.00 O -HETATM 950 H1 HOH A 317 13.699 6.413 12.244 1.00 0.00 H -HETATM 951 H2 HOH A 317 14.078 5.060 12.807 1.00 0.00 H -HETATM 952 O HOH A 318 26.327 10.753 4.498 1.00 0.00 O -HETATM 953 H1 HOH A 318 25.595 11.338 4.306 1.00 0.00 H -HETATM 954 H2 HOH A 318 26.267 10.594 5.439 1.00 0.00 H -HETATM 955 O HOH A 319 13.136 19.192 2.877 1.00 0.00 O -HETATM 956 H1 HOH A 319 12.279 19.613 2.802 1.00 0.00 H -HETATM 957 H2 HOH A 319 13.676 19.628 2.217 1.00 0.00 H -HETATM 958 O HOH A 320 6.219 2.496 16.392 1.00 0.00 O -HETATM 959 H1 HOH A 320 5.713 3.003 15.756 1.00 0.00 H -HETATM 960 H2 HOH A 320 6.520 3.143 17.029 1.00 0.00 H -HETATM 961 O HOH A 321 12.220 9.338 28.482 1.00 0.00 O -HETATM 962 H1 HOH A 321 12.550 9.394 27.585 1.00 0.00 H -HETATM 963 H2 HOH A 321 11.323 9.017 28.388 1.00 0.00 H -HETATM 964 O HOH A 322 17.617 27.097 28.541 1.00 0.00 O -HETATM 965 H1 HOH A 322 18.166 27.662 27.997 1.00 0.00 H -HETATM 966 H2 HOH A 322 18.176 26.350 28.752 1.00 0.00 H -HETATM 967 O HOH A 323 16.141 6.151 2.555 1.00 0.00 O -HETATM 968 H1 HOH A 323 15.688 5.644 3.228 1.00 0.00 H -HETATM 969 H2 HOH A 323 16.943 6.453 2.981 1.00 0.00 H -HETATM 970 O HOH A 324 29.225 19.222 28.367 1.00 0.00 O -HETATM 971 H1 HOH A 324 29.723 20.036 28.283 1.00 0.00 H -HETATM 972 H2 HOH A 324 28.371 19.423 27.986 1.00 0.00 H -HETATM 973 O HOH A 325 30.528 27.325 12.914 1.00 0.00 O -HETATM 974 H1 HOH A 325 29.718 27.542 12.452 1.00 0.00 H -HETATM 975 H2 HOH A 325 30.834 26.520 12.496 1.00 0.00 H -HETATM 976 O HOH A 326 4.141 15.102 17.263 1.00 0.00 O -HETATM 977 H1 HOH A 326 3.545 15.832 17.095 1.00 0.00 H -HETATM 978 H2 HOH A 326 3.708 14.592 17.948 1.00 0.00 H -HETATM 979 O HOH A 327 6.288 0.889 8.528 1.00 0.00 O -HETATM 980 H1 HOH A 327 5.531 0.319 8.662 1.00 0.00 H -HETATM 981 H2 HOH A 327 6.723 0.915 9.380 1.00 0.00 H -HETATM 982 O HOH A 328 19.357 12.249 7.519 1.00 0.00 O -HETATM 983 H1 HOH A 328 20.260 12.373 7.810 1.00 0.00 H -HETATM 984 H2 HOH A 328 18.824 12.580 8.243 1.00 0.00 H -HETATM 985 O HOH A 329 30.741 22.195 17.146 1.00 0.00 O -HETATM 986 H1 HOH A 329 30.649 23.122 16.927 1.00 0.00 H -HETATM 987 H2 HOH A 329 30.484 22.139 18.067 1.00 0.00 H -HETATM 988 O HOH A 330 6.741 20.764 16.854 1.00 0.00 O -HETATM 989 H1 HOH A 330 6.713 19.907 16.429 1.00 0.00 H -HETATM 990 H2 HOH A 330 7.631 20.832 17.199 1.00 0.00 H -HETATM 991 O HOH A 331 6.552 15.166 23.547 1.00 0.00 O -HETATM 992 H1 HOH A 331 6.929 14.604 24.224 1.00 0.00 H -HETATM 993 H2 HOH A 331 5.609 15.142 23.713 1.00 0.00 H -HETATM 994 O HOH A 332 4.199 15.874 24.775 1.00 0.00 O -HETATM 995 H1 HOH A 332 3.597 16.602 24.929 1.00 0.00 H -HETATM 996 H2 HOH A 332 4.513 15.633 25.647 1.00 0.00 H -HETATM 997 O HOH A 333 22.035 7.774 30.255 1.00 0.00 O -HETATM 998 H1 HOH A 333 22.931 7.732 29.921 1.00 0.00 H -HETATM 999 H2 HOH A 333 21.677 6.901 30.093 1.00 0.00 H -HETATM 1000 O HOH A 334 1.549 18.904 23.439 1.00 0.00 O -HETATM 1001 H1 HOH A 334 2.457 18.680 23.239 1.00 0.00 H -HETATM 1002 H2 HOH A 334 1.034 18.424 22.790 1.00 0.00 H -HETATM 1003 O HOH A 335 30.212 3.087 28.759 1.00 0.00 O -HETATM 1004 H1 HOH A 335 29.663 2.482 29.258 1.00 0.00 H -HETATM 1005 H2 HOH A 335 30.795 3.475 29.411 1.00 0.00 H -HETATM 1006 O HOH A 336 6.626 18.002 23.463 1.00 0.00 O -HETATM 1007 H1 HOH A 336 7.495 18.403 23.457 1.00 0.00 H -HETATM 1008 H2 HOH A 336 6.797 17.061 23.504 1.00 0.00 H -HETATM 1009 O HOH A 337 6.319 14.760 13.446 1.00 0.00 O -HETATM 1010 H1 HOH A 337 6.144 15.676 13.663 1.00 0.00 H -HETATM 1011 H2 HOH A 337 6.718 14.792 12.577 1.00 0.00 H -HETATM 1012 O HOH A 338 16.261 26.867 26.381 1.00 0.00 O -HETATM 1013 H1 HOH A 338 16.772 26.855 27.191 1.00 0.00 H -HETATM 1014 H2 HOH A 338 16.189 27.794 26.157 1.00 0.00 H -HETATM 1015 O HOH A 339 3.603 4.793 27.417 1.00 0.00 O -HETATM 1016 H1 HOH A 339 4.506 5.018 27.194 1.00 0.00 H -HETATM 1017 H2 HOH A 339 3.101 5.582 27.213 1.00 0.00 H -HETATM 1018 O HOH A 340 29.709 22.141 22.539 1.00 0.00 O -HETATM 1019 H1 HOH A 340 30.298 21.617 23.081 1.00 0.00 H -HETATM 1020 H2 HOH A 340 28.857 21.713 22.626 1.00 0.00 H -HETATM 1021 O HOH A 341 29.123 12.778 22.730 1.00 0.00 O -HETATM 1022 H1 HOH A 341 29.490 12.239 22.029 1.00 0.00 H -HETATM 1023 H2 HOH A 341 28.562 12.180 23.224 1.00 0.00 H -HETATM 1024 O HOH A 342 22.262 17.006 3.565 1.00 0.00 O -HETATM 1025 H1 HOH A 342 21.663 16.270 3.694 1.00 0.00 H -HETATM 1026 H2 HOH A 342 22.849 16.718 2.865 1.00 0.00 H -HETATM 1027 O HOH A 343 5.663 30.941 11.583 1.00 0.00 O -HETATM 1028 H1 HOH A 343 4.871 31.127 12.088 1.00 0.00 H -HETATM 1029 H2 HOH A 343 5.574 30.022 11.329 1.00 0.00 H -HETATM 1030 O HOH A 344 27.980 26.725 25.143 1.00 0.00 O -HETATM 1031 H1 HOH A 344 27.199 26.923 25.659 1.00 0.00 H -HETATM 1032 H2 HOH A 344 27.650 26.250 24.381 1.00 0.00 H -HETATM 1033 O HOH A 345 11.086 27.001 24.839 1.00 0.00 O -HETATM 1034 H1 HOH A 345 10.763 27.899 24.764 1.00 0.00 H -HETATM 1035 H2 HOH A 345 10.296 26.464 24.885 1.00 0.00 H -HETATM 1036 O HOH A 346 21.369 3.913 23.462 1.00 0.00 O -HETATM 1037 H1 HOH A 346 20.978 3.585 22.653 1.00 0.00 H -HETATM 1038 H2 HOH A 346 22.219 4.262 23.193 1.00 0.00 H -HETATM 1039 O HOH A 347 15.764 7.701 28.077 1.00 0.00 O -HETATM 1040 H1 HOH A 347 16.191 8.204 27.384 1.00 0.00 H -HETATM 1041 H2 HOH A 347 15.609 8.338 28.775 1.00 0.00 H -HETATM 1042 O HOH A 348 15.958 18.110 30.028 1.00 0.00 O -HETATM 1043 H1 HOH A 348 16.622 17.458 30.255 1.00 0.00 H -HETATM 1044 H2 HOH A 348 15.165 17.598 29.868 1.00 0.00 H -HETATM 1045 O HOH A 349 11.967 27.870 16.586 1.00 0.00 O -HETATM 1046 H1 HOH A 349 12.638 28.193 17.187 1.00 0.00 H -HETATM 1047 H2 HOH A 349 12.292 28.102 15.716 1.00 0.00 H -HETATM 1048 O HOH A 350 21.341 6.257 9.993 1.00 0.00 O -HETATM 1049 H1 HOH A 350 21.463 5.411 10.423 1.00 0.00 H -HETATM 1050 H2 HOH A 350 20.631 6.674 10.481 1.00 0.00 H -HETATM 1051 O HOH A 351 18.668 2.414 8.764 1.00 0.00 O -HETATM 1052 H1 HOH A 351 18.132 2.028 8.072 1.00 0.00 H -HETATM 1053 H2 HOH A 351 18.601 3.358 8.620 1.00 0.00 H -HETATM 1054 O HOH A 352 11.220 14.956 1.874 1.00 0.00 O -HETATM 1055 H1 HOH A 352 11.126 14.536 2.729 1.00 0.00 H -HETATM 1056 H2 HOH A 352 12.148 14.856 1.659 1.00 0.00 H -HETATM 1057 O HOH A 353 20.685 5.170 30.423 1.00 0.00 O -HETATM 1058 H1 HOH A 353 20.693 5.340 31.365 1.00 0.00 H -HETATM 1059 H2 HOH A 353 20.380 4.266 30.345 1.00 0.00 H -HETATM 1060 O HOH A 354 6.913 21.872 30.775 1.00 0.00 O -HETATM 1061 H1 HOH A 354 7.719 21.520 31.154 1.00 0.00 H -HETATM 1062 H2 HOH A 354 7.008 21.731 29.834 1.00 0.00 H -HETATM 1063 O HOH A 355 6.279 24.459 17.164 1.00 0.00 O -HETATM 1064 H1 HOH A 355 6.064 25.351 17.435 1.00 0.00 H -HETATM 1065 H2 HOH A 355 6.650 24.557 16.287 1.00 0.00 H -HETATM 1066 O HOH A 356 22.447 19.593 3.086 1.00 0.00 O -HETATM 1067 H1 HOH A 356 22.588 19.955 3.961 1.00 0.00 H -HETATM 1068 H2 HOH A 356 22.221 18.676 3.240 1.00 0.00 H -HETATM 1069 O HOH A 357 6.442 26.526 30.205 1.00 0.00 O -HETATM 1070 H1 HOH A 357 7.307 26.570 29.796 1.00 0.00 H -HETATM 1071 H2 HOH A 357 6.620 26.309 31.120 1.00 0.00 H -HETATM 1072 O HOH A 358 30.878 15.607 13.162 1.00 0.00 O -HETATM 1073 H1 HOH A 358 30.206 15.678 13.840 1.00 0.00 H -HETATM 1074 H2 HOH A 358 31.072 14.671 13.113 1.00 0.00 H -HETATM 1075 O HOH A 359 27.016 15.630 10.702 1.00 0.00 O -HETATM 1076 H1 HOH A 359 27.452 16.233 10.100 1.00 0.00 H -HETATM 1077 H2 HOH A 359 26.138 15.995 10.814 1.00 0.00 H -HETATM 1078 O HOH A 360 0.876 29.868 12.866 1.00 0.00 O -HETATM 1079 H1 HOH A 360 0.493 30.356 13.595 1.00 0.00 H -HETATM 1080 H2 HOH A 360 0.510 28.987 12.948 1.00 0.00 H -HETATM 1081 O HOH A 361 10.126 15.671 23.455 1.00 0.00 O -HETATM 1082 H1 HOH A 361 9.660 16.150 24.140 1.00 0.00 H -HETATM 1083 H2 HOH A 361 11.051 15.859 23.618 1.00 0.00 H -HETATM 1084 O HOH A 362 18.635 15.550 27.663 1.00 0.00 O -HETATM 1085 H1 HOH A 362 19.141 15.046 27.025 1.00 0.00 H -HETATM 1086 H2 HOH A 362 19.156 16.339 27.813 1.00 0.00 H -HETATM 1087 O HOH A 363 12.200 7.995 15.617 1.00 0.00 O -HETATM 1088 H1 HOH A 363 11.963 8.809 15.173 1.00 0.00 H -HETATM 1089 H2 HOH A 363 11.811 7.306 15.078 1.00 0.00 H -HETATM 1090 O HOH A 364 29.821 17.854 11.920 1.00 0.00 O -HETATM 1091 H1 HOH A 364 30.201 18.619 12.353 1.00 0.00 H -HETATM 1092 H2 HOH A 364 30.224 17.105 12.359 1.00 0.00 H -HETATM 1093 O HOH A 365 20.564 29.914 5.492 1.00 0.00 O -HETATM 1094 H1 HOH A 365 19.791 30.115 6.019 1.00 0.00 H -HETATM 1095 H2 HOH A 365 21.278 29.854 6.127 1.00 0.00 H -HETATM 1096 O HOH A 366 11.754 6.893 22.910 1.00 0.00 O -HETATM 1097 H1 HOH A 366 12.618 6.949 22.502 1.00 0.00 H -HETATM 1098 H2 HOH A 366 11.177 6.591 22.209 1.00 0.00 H -HETATM 1099 O HOH A 367 22.185 9.800 8.483 1.00 0.00 O -HETATM 1100 H1 HOH A 367 22.798 9.709 9.213 1.00 0.00 H -HETATM 1101 H2 HOH A 367 22.254 10.719 8.225 1.00 0.00 H -HETATM 1102 O HOH A 368 28.003 19.278 19.739 1.00 0.00 O -HETATM 1103 H1 HOH A 368 27.624 18.461 19.415 1.00 0.00 H -HETATM 1104 H2 HOH A 368 28.946 19.172 19.614 1.00 0.00 H -HETATM 1105 O HOH A 369 25.680 13.064 14.778 1.00 0.00 O -HETATM 1106 H1 HOH A 369 25.538 13.959 15.085 1.00 0.00 H -HETATM 1107 H2 HOH A 369 26.417 13.132 14.171 1.00 0.00 H -HETATM 1108 O HOH A 370 17.449 15.591 23.136 1.00 0.00 O -HETATM 1109 H1 HOH A 370 17.145 14.908 23.734 1.00 0.00 H -HETATM 1110 H2 HOH A 370 17.349 15.208 22.264 1.00 0.00 H -HETATM 1111 O HOH A 371 28.460 28.371 2.688 1.00 0.00 O -HETATM 1112 H1 HOH A 371 28.835 27.494 2.769 1.00 0.00 H -HETATM 1113 H2 HOH A 371 28.876 28.876 3.386 1.00 0.00 H -HETATM 1114 O HOH A 372 24.818 2.650 26.704 1.00 0.00 O -HETATM 1115 H1 HOH A 372 24.715 2.407 27.624 1.00 0.00 H -HETATM 1116 H2 HOH A 372 23.944 2.547 26.328 1.00 0.00 H -HETATM 1117 O HOH A 373 22.967 27.192 8.747 1.00 0.00 O -HETATM 1118 H1 HOH A 373 22.879 27.377 9.682 1.00 0.00 H -HETATM 1119 H2 HOH A 373 23.862 26.864 8.650 1.00 0.00 H -HETATM 1120 O HOH A 374 7.930 25.425 20.605 1.00 0.00 O -HETATM 1121 H1 HOH A 374 8.099 24.602 20.146 1.00 0.00 H -HETATM 1122 H2 HOH A 374 7.966 26.094 19.920 1.00 0.00 H -HETATM 1123 O HOH A 375 8.806 0.979 4.226 1.00 0.00 O -HETATM 1124 H1 HOH A 375 9.084 1.125 5.131 1.00 0.00 H -HETATM 1125 H2 HOH A 375 8.630 1.856 3.885 1.00 0.00 H -HETATM 1126 O HOH A 376 10.949 8.276 17.897 1.00 0.00 O -HETATM 1127 H1 HOH A 376 10.078 8.471 17.552 1.00 0.00 H -HETATM 1128 H2 HOH A 376 11.535 8.393 17.150 1.00 0.00 H -HETATM 1129 O HOH A 377 29.311 22.727 25.657 1.00 0.00 O -HETATM 1130 H1 HOH A 377 28.453 22.720 25.233 1.00 0.00 H -HETATM 1131 H2 HOH A 377 29.934 22.588 24.944 1.00 0.00 H -HETATM 1132 O HOH A 378 9.208 5.916 3.513 1.00 0.00 O -HETATM 1133 H1 HOH A 378 10.014 6.082 4.002 1.00 0.00 H -HETATM 1134 H2 HOH A 378 9.417 6.170 2.614 1.00 0.00 H -HETATM 1135 O HOH A 379 6.687 3.323 7.247 1.00 0.00 O -HETATM 1136 H1 HOH A 379 6.401 2.596 7.800 1.00 0.00 H -HETATM 1137 H2 HOH A 379 7.427 2.970 6.752 1.00 0.00 H -HETATM 1138 O HOH A 380 11.813 17.152 11.038 1.00 0.00 O -HETATM 1139 H1 HOH A 380 10.937 17.516 10.909 1.00 0.00 H -HETATM 1140 H2 HOH A 380 11.971 17.234 11.978 1.00 0.00 H -HETATM 1141 O HOH A 381 5.979 19.036 12.012 1.00 0.00 O -HETATM 1142 H1 HOH A 381 6.823 19.262 12.403 1.00 0.00 H -HETATM 1143 H2 HOH A 381 5.490 19.858 12.004 1.00 0.00 H -HETATM 1144 O HOH A 382 1.569 13.936 15.621 1.00 0.00 O -HETATM 1145 H1 HOH A 382 2.498 13.795 15.436 1.00 0.00 H -HETATM 1146 H2 HOH A 382 1.141 13.866 14.768 1.00 0.00 H -HETATM 1147 O HOH A 383 24.853 15.891 6.508 1.00 0.00 O -HETATM 1148 H1 HOH A 383 24.305 16.593 6.859 1.00 0.00 H -HETATM 1149 H2 HOH A 383 25.084 16.183 5.627 1.00 0.00 H -HETATM 1150 O HOH A 384 17.168 29.823 19.888 1.00 0.00 O -HETATM 1151 H1 HOH A 384 17.770 29.546 20.580 1.00 0.00 H -HETATM 1152 H2 HOH A 384 16.603 29.064 19.745 1.00 0.00 H -HETATM 1153 O HOH A 385 24.763 5.126 25.171 1.00 0.00 O -HETATM 1154 H1 HOH A 385 24.981 4.274 25.548 1.00 0.00 H -HETATM 1155 H2 HOH A 385 24.267 4.919 24.380 1.00 0.00 H -HETATM 1156 O HOH A 386 4.397 16.610 20.406 1.00 0.00 O -HETATM 1157 H1 HOH A 386 4.643 17.276 19.764 1.00 0.00 H -HETATM 1158 H2 HOH A 386 5.206 16.125 20.569 1.00 0.00 H -HETATM 1159 O HOH A 387 14.644 7.600 16.903 1.00 0.00 O -HETATM 1160 H1 HOH A 387 13.829 7.815 16.448 1.00 0.00 H -HETATM 1161 H2 HOH A 387 14.618 6.649 17.004 1.00 0.00 H -HETATM 1162 O HOH A 388 30.055 18.189 17.199 1.00 0.00 O -HETATM 1163 H1 HOH A 388 30.289 18.451 18.090 1.00 0.00 H -HETATM 1164 H2 HOH A 388 30.530 17.370 17.057 1.00 0.00 H -HETATM 1165 O HOH A 389 5.889 23.684 2.049 1.00 0.00 O -HETATM 1166 H1 HOH A 389 6.237 23.063 1.409 1.00 0.00 H -HETATM 1167 H2 HOH A 389 6.479 24.437 1.997 1.00 0.00 H -HETATM 1168 O HOH A 390 9.268 28.753 27.364 1.00 0.00 O -HETATM 1169 H1 HOH A 390 9.710 29.270 26.691 1.00 0.00 H -HETATM 1170 H2 HOH A 390 8.377 29.103 27.390 1.00 0.00 H -HETATM 1171 O HOH A 391 28.718 29.346 0.225 1.00 0.00 O -HETATM 1172 H1 HOH A 391 28.674 29.076 1.142 1.00 0.00 H -HETATM 1173 H2 HOH A 391 28.065 28.804 -0.217 1.00 0.00 H -HETATM 1174 O HOH A 392 5.198 28.934 15.618 1.00 0.00 O -HETATM 1175 H1 HOH A 392 5.875 29.330 15.069 1.00 0.00 H -HETATM 1176 H2 HOH A 392 4.820 29.669 16.101 1.00 0.00 H -HETATM 1177 O HOH A 393 25.668 11.649 19.068 1.00 0.00 O -HETATM 1178 H1 HOH A 393 25.627 11.481 18.127 1.00 0.00 H -HETATM 1179 H2 HOH A 393 24.886 12.170 19.253 1.00 0.00 H -HETATM 1180 O HOH A 394 21.088 8.480 20.793 1.00 0.00 O -HETATM 1181 H1 HOH A 394 21.597 8.554 21.601 1.00 0.00 H -HETATM 1182 H2 HOH A 394 21.744 8.357 20.107 1.00 0.00 H -HETATM 1183 O HOH A 395 2.724 1.851 9.875 1.00 0.00 O -HETATM 1184 H1 HOH A 395 3.226 1.281 9.293 1.00 0.00 H -HETATM 1185 H2 HOH A 395 1.842 1.858 9.502 1.00 0.00 H -HETATM 1186 O HOH A 396 26.058 10.914 16.392 1.00 0.00 O -HETATM 1187 H1 HOH A 396 26.908 10.567 16.120 1.00 0.00 H -HETATM 1188 H2 HOH A 396 25.918 11.676 15.830 1.00 0.00 H -HETATM 1189 O HOH A 397 12.753 22.741 23.040 1.00 0.00 O -HETATM 1190 H1 HOH A 397 11.836 22.933 22.846 1.00 0.00 H -HETATM 1191 H2 HOH A 397 13.203 23.577 22.923 1.00 0.00 H -HETATM 1192 O HOH A 398 15.802 4.532 10.596 1.00 0.00 O -HETATM 1193 H1 HOH A 398 16.446 5.181 10.313 1.00 0.00 H -HETATM 1194 H2 HOH A 398 15.043 5.049 10.866 1.00 0.00 H -HETATM 1195 O HOH A 399 21.773 10.924 16.299 1.00 0.00 O -HETATM 1196 H1 HOH A 399 21.203 10.236 15.957 1.00 0.00 H -HETATM 1197 H2 HOH A 399 21.889 11.527 15.565 1.00 0.00 H -HETATM 1198 O HOH A 400 4.257 15.393 5.321 1.00 0.00 O -HETATM 1199 H1 HOH A 400 3.760 14.800 4.758 1.00 0.00 H -HETATM 1200 H2 HOH A 400 4.727 14.816 5.923 1.00 0.00 H -HETATM 1201 O HOH A 401 13.255 22.513 11.368 1.00 0.00 O -HETATM 1202 H1 HOH A 401 12.920 21.947 10.672 1.00 0.00 H -HETATM 1203 H2 HOH A 401 13.941 23.031 10.947 1.00 0.00 H -HETATM 1204 O HOH A 402 11.158 15.030 9.238 1.00 0.00 O -HETATM 1205 H1 HOH A 402 11.324 15.696 9.906 1.00 0.00 H -HETATM 1206 H2 HOH A 402 12.020 14.841 8.868 1.00 0.00 H -HETATM 1207 O HOH A 403 2.257 2.350 18.802 1.00 0.00 O -HETATM 1208 H1 HOH A 403 1.590 1.863 19.286 1.00 0.00 H -HETATM 1209 H2 HOH A 403 3.049 2.263 19.333 1.00 0.00 H -HETATM 1210 O HOH A 404 10.282 3.056 15.568 1.00 0.00 O -HETATM 1211 H1 HOH A 404 9.590 2.401 15.665 1.00 0.00 H -HETATM 1212 H2 HOH A 404 9.815 3.873 15.393 1.00 0.00 H -HETATM 1213 O HOH A 405 19.196 31.035 22.738 1.00 0.00 O -HETATM 1214 H1 HOH A 405 18.693 30.232 22.606 1.00 0.00 H -HETATM 1215 H2 HOH A 405 20.111 30.760 22.669 1.00 0.00 H -HETATM 1216 O HOH A 406 27.676 2.512 22.925 1.00 0.00 O -HETATM 1217 H1 HOH A 406 27.428 2.254 23.813 1.00 0.00 H -HETATM 1218 H2 HOH A 406 28.223 3.288 23.044 1.00 0.00 H -HETATM 1219 O HOH A 407 12.360 17.716 18.446 1.00 0.00 O -HETATM 1220 H1 HOH A 407 12.444 18.004 17.538 1.00 0.00 H -HETATM 1221 H2 HOH A 407 13.206 17.317 18.650 1.00 0.00 H -HETATM 1222 O HOH A 408 23.562 13.245 19.814 1.00 0.00 O -HETATM 1223 H1 HOH A 408 23.268 13.337 20.720 1.00 0.00 H -HETATM 1224 H2 HOH A 408 22.818 12.848 19.360 1.00 0.00 H -HETATM 1225 O HOH A 409 17.443 29.371 16.404 1.00 0.00 O -HETATM 1226 H1 HOH A 409 17.761 29.329 17.305 1.00 0.00 H -HETATM 1227 H2 HOH A 409 17.136 30.272 16.299 1.00 0.00 H -HETATM 1228 O HOH A 410 19.534 18.278 27.761 1.00 0.00 O -HETATM 1229 H1 HOH A 410 19.917 18.048 28.607 1.00 0.00 H -HETATM 1230 H2 HOH A 410 18.763 18.801 27.981 1.00 0.00 H -HETATM 1231 O HOH A 411 27.739 24.124 3.488 1.00 0.00 O -HETATM 1232 H1 HOH A 411 27.843 23.362 2.917 1.00 0.00 H -HETATM 1233 H2 HOH A 411 28.398 24.746 3.181 1.00 0.00 H -HETATM 1234 O HOH A 412 23.907 16.956 26.733 1.00 0.00 O -HETATM 1235 H1 HOH A 412 23.236 17.484 26.301 1.00 0.00 H -HETATM 1236 H2 HOH A 412 24.369 17.572 27.301 1.00 0.00 H -HETATM 1237 O HOH A 413 15.122 24.031 9.987 1.00 0.00 O -HETATM 1238 H1 HOH A 413 14.966 24.872 10.418 1.00 0.00 H -HETATM 1239 H2 HOH A 413 15.918 24.169 9.474 1.00 0.00 H -HETATM 1240 O HOH A 414 18.427 27.609 11.606 1.00 0.00 O -HETATM 1241 H1 HOH A 414 17.827 28.323 11.821 1.00 0.00 H -HETATM 1242 H2 HOH A 414 18.895 27.914 10.828 1.00 0.00 H -HETATM 1243 O HOH A 415 21.013 16.462 19.779 1.00 0.00 O -HETATM 1244 H1 HOH A 415 20.125 16.821 19.763 1.00 0.00 H -HETATM 1245 H2 HOH A 415 21.544 17.117 19.325 1.00 0.00 H -HETATM 1246 O HOH A 416 6.314 3.828 1.419 1.00 0.00 O -HETATM 1247 H1 HOH A 416 6.309 4.604 0.859 1.00 0.00 H -HETATM 1248 H2 HOH A 416 6.125 3.102 0.825 1.00 0.00 H -HETATM 1249 O HOH A 417 16.522 20.657 23.895 1.00 0.00 O -HETATM 1250 H1 HOH A 417 16.477 19.702 23.953 1.00 0.00 H -HETATM 1251 H2 HOH A 417 15.710 20.910 23.457 1.00 0.00 H -HETATM 1252 O HOH A 418 1.209 5.845 21.447 1.00 0.00 O -HETATM 1253 H1 HOH A 418 1.202 6.800 21.512 1.00 0.00 H -HETATM 1254 H2 HOH A 418 2.068 5.588 21.781 1.00 0.00 H -HETATM 1255 O HOH A 419 27.178 13.577 1.320 1.00 0.00 O -HETATM 1256 H1 HOH A 419 26.376 13.156 1.631 1.00 0.00 H -HETATM 1257 H2 HOH A 419 27.628 12.897 0.820 1.00 0.00 H -HETATM 1258 O HOH A 420 25.776 15.416 25.577 1.00 0.00 O -HETATM 1259 H1 HOH A 420 25.385 14.549 25.689 1.00 0.00 H -HETATM 1260 H2 HOH A 420 25.173 16.010 26.023 1.00 0.00 H -HETATM 1261 O HOH A 421 11.651 18.604 22.941 1.00 0.00 O -HETATM 1262 H1 HOH A 421 11.759 18.858 22.024 1.00 0.00 H -HETATM 1263 H2 HOH A 421 12.189 17.817 23.037 1.00 0.00 H -HETATM 1264 O HOH A 422 0.247 25.932 29.049 1.00 0.00 O -HETATM 1265 H1 HOH A 422 -0.218 25.847 28.217 1.00 0.00 H -HETATM 1266 H2 HOH A 422 0.252 26.873 29.227 1.00 0.00 H -HETATM 1267 O HOH A 423 17.903 26.636 3.610 1.00 0.00 O -HETATM 1268 H1 HOH A 423 18.759 26.841 3.986 1.00 0.00 H -HETATM 1269 H2 HOH A 423 17.975 25.723 3.332 1.00 0.00 H -HETATM 1270 O HOH A 424 27.143 9.005 27.317 1.00 0.00 O -HETATM 1271 H1 HOH A 424 27.448 8.270 27.849 1.00 0.00 H -HETATM 1272 H2 HOH A 424 26.854 8.604 26.497 1.00 0.00 H -HETATM 1273 O HOH A 425 25.358 3.638 13.348 1.00 0.00 O -HETATM 1274 H1 HOH A 425 24.965 3.580 12.478 1.00 0.00 H -HETATM 1275 H2 HOH A 425 26.165 4.134 13.214 1.00 0.00 H -HETATM 1276 O HOH A 426 3.263 14.559 0.886 1.00 0.00 O -HETATM 1277 H1 HOH A 426 2.709 13.994 0.348 1.00 0.00 H -HETATM 1278 H2 HOH A 426 4.129 14.499 0.484 1.00 0.00 H -HETATM 1279 O HOH A 427 17.649 5.949 20.153 1.00 0.00 O -HETATM 1280 H1 HOH A 427 17.877 6.774 20.583 1.00 0.00 H -HETATM 1281 H2 HOH A 427 17.917 6.072 19.242 1.00 0.00 H -HETATM 1282 O HOH A 428 24.138 4.984 0.847 1.00 0.00 O -HETATM 1283 H1 HOH A 428 23.208 4.863 1.038 1.00 0.00 H -HETATM 1284 H2 HOH A 428 24.577 4.829 1.683 1.00 0.00 H -HETATM 1285 O HOH A 429 18.526 14.297 5.553 1.00 0.00 O -HETATM 1286 H1 HOH A 429 17.628 14.595 5.409 1.00 0.00 H -HETATM 1287 H2 HOH A 429 18.438 13.552 6.148 1.00 0.00 H -HETATM 1288 O HOH A 430 15.809 9.999 1.538 1.00 0.00 O -HETATM 1289 H1 HOH A 430 15.437 10.832 1.831 1.00 0.00 H -HETATM 1290 H2 HOH A 430 16.374 9.722 2.259 1.00 0.00 H -HETATM 1291 O HOH A 431 5.723 11.599 2.033 1.00 0.00 O -HETATM 1292 H1 HOH A 431 5.806 11.196 2.897 1.00 0.00 H -HETATM 1293 H2 HOH A 431 4.923 11.221 1.667 1.00 0.00 H -HETATM 1294 O HOH A 432 4.757 12.036 26.670 1.00 0.00 O -HETATM 1295 H1 HOH A 432 3.973 11.579 26.367 1.00 0.00 H -HETATM 1296 H2 HOH A 432 5.483 11.570 26.255 1.00 0.00 H -HETATM 1297 O HOH A 433 30.420 17.307 26.883 1.00 0.00 O -HETATM 1298 H1 HOH A 433 29.705 17.039 26.306 1.00 0.00 H -HETATM 1299 H2 HOH A 433 30.048 18.011 27.415 1.00 0.00 H -HETATM 1300 O HOH A 434 16.907 22.714 6.869 1.00 0.00 O -HETATM 1301 H1 HOH A 434 16.153 22.790 6.284 1.00 0.00 H -HETATM 1302 H2 HOH A 434 17.653 22.584 6.282 1.00 0.00 H -HETATM 1303 O HOH A 435 21.441 11.981 18.677 1.00 0.00 O -HETATM 1304 H1 HOH A 435 21.530 11.487 17.863 1.00 0.00 H -HETATM 1305 H2 HOH A 435 21.244 12.875 18.396 1.00 0.00 H -HETATM 1306 O HOH A 436 19.592 10.738 20.242 1.00 0.00 O -HETATM 1307 H1 HOH A 436 20.158 11.294 19.707 1.00 0.00 H -HETATM 1308 H2 HOH A 436 20.132 9.976 20.450 1.00 0.00 H -HETATM 1309 O HOH A 437 13.412 25.947 2.778 1.00 0.00 O -HETATM 1310 H1 HOH A 437 13.198 26.521 3.513 1.00 0.00 H -HETATM 1311 H2 HOH A 437 13.022 25.104 3.011 1.00 0.00 H -HETATM 1312 O HOH A 438 17.907 3.140 27.049 1.00 0.00 O -HETATM 1313 H1 HOH A 438 17.486 3.846 27.540 1.00 0.00 H -HETATM 1314 H2 HOH A 438 18.377 3.585 26.343 1.00 0.00 H -HETATM 1315 O HOH A 439 26.802 -0.121 19.237 1.00 0.00 O -HETATM 1316 H1 HOH A 439 27.273 0.131 20.032 1.00 0.00 H -HETATM 1317 H2 HOH A 439 26.745 0.686 18.726 1.00 0.00 H -HETATM 1318 O HOH A 440 3.099 19.752 18.236 1.00 0.00 O -HETATM 1319 H1 HOH A 440 2.553 20.143 18.918 1.00 0.00 H -HETATM 1320 H2 HOH A 440 3.221 20.453 17.595 1.00 0.00 H -HETATM 1321 O HOH A 441 8.825 26.338 28.857 1.00 0.00 O -HETATM 1322 H1 HOH A 441 8.885 27.151 28.355 1.00 0.00 H -HETATM 1323 H2 HOH A 441 8.941 25.646 28.207 1.00 0.00 H -HETATM 1324 O HOH A 442 22.207 30.683 14.741 1.00 0.00 O -HETATM 1325 H1 HOH A 442 21.826 29.873 15.080 1.00 0.00 H -HETATM 1326 H2 HOH A 442 21.842 30.768 13.860 1.00 0.00 H -HETATM 1327 O HOH A 443 24.228 30.589 11.074 1.00 0.00 O -HETATM 1328 H1 HOH A 443 24.599 30.437 11.944 1.00 0.00 H -HETATM 1329 H2 HOH A 443 23.475 30.000 11.028 1.00 0.00 H -HETATM 1330 O HOH A 444 27.015 27.471 29.933 1.00 0.00 O -HETATM 1331 H1 HOH A 444 27.291 26.657 29.513 1.00 0.00 H -HETATM 1332 H2 HOH A 444 26.502 27.925 29.265 1.00 0.00 H -HETATM 1333 O HOH A 445 15.590 16.995 8.452 1.00 0.00 O -HETATM 1334 H1 HOH A 445 16.081 17.504 7.808 1.00 0.00 H -HETATM 1335 H2 HOH A 445 15.024 17.636 8.884 1.00 0.00 H -HETATM 1336 O HOH A 446 5.110 6.061 24.345 1.00 0.00 O -HETATM 1337 H1 HOH A 446 5.431 5.700 25.171 1.00 0.00 H -HETATM 1338 H2 HOH A 446 4.424 6.677 24.603 1.00 0.00 H -HETATM 1339 O HOH A 447 24.652 15.372 18.517 1.00 0.00 O -HETATM 1340 H1 HOH A 447 24.848 14.924 17.693 1.00 0.00 H -HETATM 1341 H2 HOH A 447 24.396 14.671 19.116 1.00 0.00 H -HETATM 1342 O HOH A 448 14.201 1.360 17.495 1.00 0.00 O -HETATM 1343 H1 HOH A 448 14.581 1.432 18.370 1.00 0.00 H -HETATM 1344 H2 HOH A 448 13.505 2.017 17.481 1.00 0.00 H -HETATM 1345 O HOH A 449 11.775 21.744 15.139 1.00 0.00 O -HETATM 1346 H1 HOH A 449 11.684 22.280 14.351 1.00 0.00 H -HETATM 1347 H2 HOH A 449 12.379 22.236 15.695 1.00 0.00 H -HETATM 1348 O HOH A 450 29.336 21.782 6.477 1.00 0.00 O -HETATM 1349 H1 HOH A 450 29.766 21.695 7.328 1.00 0.00 H -HETATM 1350 H2 HOH A 450 30.055 21.798 5.845 1.00 0.00 H -HETATM 1351 O HOH A 451 27.708 6.036 3.540 1.00 0.00 O -HETATM 1352 H1 HOH A 451 28.649 6.182 3.446 1.00 0.00 H -HETATM 1353 H2 HOH A 451 27.316 6.897 3.396 1.00 0.00 H -HETATM 1354 O HOH A 452 0.411 9.465 26.177 1.00 0.00 O -HETATM 1355 H1 HOH A 452 0.476 8.774 26.836 1.00 0.00 H -HETATM 1356 H2 HOH A 452 -0.219 10.086 26.542 1.00 0.00 H -HETATM 1357 O HOH A 453 1.640 25.912 3.070 1.00 0.00 O -HETATM 1358 H1 HOH A 453 2.265 25.210 2.887 1.00 0.00 H -HETATM 1359 H2 HOH A 453 1.809 26.567 2.393 1.00 0.00 H -HETATM 1360 O HOH A 454 0.364 18.052 2.409 1.00 0.00 O -HETATM 1361 H1 HOH A 454 1.103 18.243 2.986 1.00 0.00 H -HETATM 1362 H2 HOH A 454 0.360 18.771 1.777 1.00 0.00 H -HETATM 1363 O HOH A 455 21.115 6.662 4.317 1.00 0.00 O -HETATM 1364 H1 HOH A 455 21.340 6.406 5.212 1.00 0.00 H -HETATM 1365 H2 HOH A 455 21.836 7.228 4.041 1.00 0.00 H -HETATM 1366 O HOH A 456 6.537 19.431 5.384 1.00 0.00 O -HETATM 1367 H1 HOH A 456 6.091 19.520 6.227 1.00 0.00 H -HETATM 1368 H2 HOH A 456 6.040 18.758 4.919 1.00 0.00 H -HETATM 1369 O HOH A 457 10.961 2.510 1.749 1.00 0.00 O -HETATM 1370 H1 HOH A 457 11.522 3.282 1.823 1.00 0.00 H -HETATM 1371 H2 HOH A 457 10.229 2.688 2.340 1.00 0.00 H -HETATM 1372 O HOH A 458 30.011 6.801 9.986 1.00 0.00 O -HETATM 1373 H1 HOH A 458 29.851 7.589 9.466 1.00 0.00 H -HETATM 1374 H2 HOH A 458 30.699 7.055 10.601 1.00 0.00 H -HETATM 1375 O HOH A 459 16.595 9.046 12.274 1.00 0.00 O -HETATM 1376 H1 HOH A 459 16.329 9.597 13.010 1.00 0.00 H -HETATM 1377 H2 HOH A 459 17.029 8.296 12.681 1.00 0.00 H -HETATM 1378 O HOH A 460 24.495 6.577 16.387 1.00 0.00 O -HETATM 1379 H1 HOH A 460 25.364 6.567 16.789 1.00 0.00 H -HETATM 1380 H2 HOH A 460 24.190 7.477 16.497 1.00 0.00 H -HETATM 1381 O HOH A 461 11.678 14.279 12.623 1.00 0.00 O -HETATM 1382 H1 HOH A 461 12.585 13.974 12.592 1.00 0.00 H -HETATM 1383 H2 HOH A 461 11.738 15.225 12.492 1.00 0.00 H -HETATM 1384 O HOH A 462 22.563 2.302 16.525 1.00 0.00 O -HETATM 1385 H1 HOH A 462 23.026 3.025 16.104 1.00 0.00 H -HETATM 1386 H2 HOH A 462 22.390 1.682 15.817 1.00 0.00 H -HETATM 1387 O HOH A 463 0.622 12.940 13.140 1.00 0.00 O -HETATM 1388 H1 HOH A 463 0.773 12.018 13.350 1.00 0.00 H -HETATM 1389 H2 HOH A 463 0.606 12.969 12.183 1.00 0.00 H -HETATM 1390 O HOH A 464 15.989 22.160 2.259 1.00 0.00 O -HETATM 1391 H1 HOH A 464 15.322 21.533 1.980 1.00 0.00 H -HETATM 1392 H2 HOH A 464 16.223 22.633 1.460 1.00 0.00 H -HETATM 1393 O HOH A 465 13.614 29.392 18.275 1.00 0.00 O -HETATM 1394 H1 HOH A 465 13.930 30.279 18.104 1.00 0.00 H -HETATM 1395 H2 HOH A 465 14.312 28.982 18.786 1.00 0.00 H -HETATM 1396 O HOH A 466 29.097 8.773 19.735 1.00 0.00 O -HETATM 1397 H1 HOH A 466 29.358 8.521 18.850 1.00 0.00 H -HETATM 1398 H2 HOH A 466 28.144 8.677 19.741 1.00 0.00 H -HETATM 1399 O HOH A 467 16.803 9.250 26.133 1.00 0.00 O -HETATM 1400 H1 HOH A 467 17.322 8.739 25.513 1.00 0.00 H -HETATM 1401 H2 HOH A 467 17.306 10.054 26.262 1.00 0.00 H -HETATM 1402 O HOH A 468 16.896 5.268 28.316 1.00 0.00 O -HETATM 1403 H1 HOH A 468 16.610 5.058 29.205 1.00 0.00 H -HETATM 1404 H2 HOH A 468 16.474 6.105 28.119 1.00 0.00 H -HETATM 1405 O HOH A 469 9.274 11.157 28.302 1.00 0.00 O -HETATM 1406 H1 HOH A 469 9.505 11.884 28.881 1.00 0.00 H -HETATM 1407 H2 HOH A 469 8.384 10.918 28.561 1.00 0.00 H -HETATM 1408 O HOH A 470 26.904 22.784 24.345 1.00 0.00 O -HETATM 1409 H1 HOH A 470 26.482 22.536 25.168 1.00 0.00 H -HETATM 1410 H2 HOH A 470 26.288 22.506 23.667 1.00 0.00 H -HETATM 1411 O HOH A 471 17.506 2.601 17.628 1.00 0.00 O -HETATM 1412 H1 HOH A 471 18.026 3.217 17.112 1.00 0.00 H -HETATM 1413 H2 HOH A 471 17.160 1.982 16.985 1.00 0.00 H -HETATM 1414 O HOH A 472 7.903 6.508 23.672 1.00 0.00 O -HETATM 1415 H1 HOH A 472 8.288 5.700 24.010 1.00 0.00 H -HETATM 1416 H2 HOH A 472 6.970 6.311 23.583 1.00 0.00 H -HETATM 1417 O HOH A 473 21.761 20.964 29.431 1.00 0.00 O -HETATM 1418 H1 HOH A 473 21.613 21.888 29.636 1.00 0.00 H -HETATM 1419 H2 HOH A 473 21.215 20.489 30.058 1.00 0.00 H -HETATM 1420 O HOH A 474 17.259 12.962 2.855 1.00 0.00 O -HETATM 1421 H1 HOH A 474 16.959 13.656 3.443 1.00 0.00 H -HETATM 1422 H2 HOH A 474 16.461 12.498 2.604 1.00 0.00 H -HETATM 1423 O HOH A 475 27.410 20.537 22.104 1.00 0.00 O -HETATM 1424 H1 HOH A 475 26.490 20.673 21.878 1.00 0.00 H -HETATM 1425 H2 HOH A 475 27.766 20.038 21.369 1.00 0.00 H -HETATM 1426 O HOH A 476 22.227 2.622 25.652 1.00 0.00 O -HETATM 1427 H1 HOH A 476 21.577 2.888 26.303 1.00 0.00 H -HETATM 1428 H2 HOH A 476 21.937 3.038 24.840 1.00 0.00 H -HETATM 1429 O HOH A 477 23.923 0.253 22.603 1.00 0.00 O -HETATM 1430 H1 HOH A 477 24.495 0.938 22.255 1.00 0.00 H -HETATM 1431 H2 HOH A 477 24.397 -0.562 22.439 1.00 0.00 H -HETATM 1432 O HOH A 478 9.710 10.091 12.127 1.00 0.00 O -HETATM 1433 H1 HOH A 478 9.608 10.629 11.342 1.00 0.00 H -HETATM 1434 H2 HOH A 478 10.253 9.355 11.844 1.00 0.00 H -HETATM 1435 O HOH A 479 16.100 18.679 20.839 1.00 0.00 O -HETATM 1436 H1 HOH A 479 15.426 18.002 20.776 1.00 0.00 H -HETATM 1437 H2 HOH A 479 16.296 18.736 21.774 1.00 0.00 H -HETATM 1438 O HOH A 480 10.465 29.593 24.727 1.00 0.00 O -HETATM 1439 H1 HOH A 480 10.171 30.082 23.959 1.00 0.00 H -HETATM 1440 H2 HOH A 480 11.076 30.184 25.168 1.00 0.00 H -HETATM 1441 O HOH A 481 26.943 19.654 26.817 1.00 0.00 O -HETATM 1442 H1 HOH A 481 27.035 19.309 25.929 1.00 0.00 H -HETATM 1443 H2 HOH A 481 26.401 20.437 26.715 1.00 0.00 H -HETATM 1444 O HOH A 482 26.827 23.224 13.005 1.00 0.00 O -HETATM 1445 H1 HOH A 482 26.076 23.065 12.433 1.00 0.00 H -HETATM 1446 H2 HOH A 482 27.157 22.350 13.215 1.00 0.00 H -HETATM 1447 O HOH A 483 6.311 25.796 8.294 1.00 0.00 O -HETATM 1448 H1 HOH A 483 5.362 25.852 8.410 1.00 0.00 H -HETATM 1449 H2 HOH A 483 6.426 25.522 7.384 1.00 0.00 H -HETATM 1450 O HOH A 484 29.880 24.901 22.359 1.00 0.00 O -HETATM 1451 H1 HOH A 484 28.973 25.172 22.503 1.00 0.00 H -HETATM 1452 H2 HOH A 484 29.840 23.946 22.311 1.00 0.00 H -HETATM 1453 O HOH A 485 11.872 30.178 12.545 1.00 0.00 O -HETATM 1454 H1 HOH A 485 11.572 31.067 12.734 1.00 0.00 H -HETATM 1455 H2 HOH A 485 11.111 29.745 12.156 1.00 0.00 H -HETATM 1456 O HOH A 486 2.467 6.598 12.992 1.00 0.00 O -HETATM 1457 H1 HOH A 486 3.202 6.782 13.577 1.00 0.00 H -HETATM 1458 H2 HOH A 486 2.771 5.873 12.445 1.00 0.00 H -HETATM 1459 O HOH A 487 22.727 0.127 25.076 1.00 0.00 O -HETATM 1460 H1 HOH A 487 23.067 0.143 24.182 1.00 0.00 H -HETATM 1461 H2 HOH A 487 22.539 1.044 25.278 1.00 0.00 H -HETATM 1462 O HOH A 488 15.359 16.954 15.271 1.00 0.00 O -HETATM 1463 H1 HOH A 488 16.199 17.133 14.848 1.00 0.00 H -HETATM 1464 H2 HOH A 488 14.780 17.650 14.959 1.00 0.00 H -HETATM 1465 O HOH A 489 6.195 18.893 28.132 1.00 0.00 O -HETATM 1466 H1 HOH A 489 5.316 19.140 27.847 1.00 0.00 H -HETATM 1467 H2 HOH A 489 6.697 19.707 28.096 1.00 0.00 H -HETATM 1468 O HOH A 490 4.835 2.130 3.183 1.00 0.00 O -HETATM 1469 H1 HOH A 490 5.115 2.911 2.706 1.00 0.00 H -HETATM 1470 H2 HOH A 490 5.648 1.659 3.370 1.00 0.00 H -HETATM 1471 O HOH A 491 14.694 12.408 2.158 1.00 0.00 O -HETATM 1472 H1 HOH A 491 14.578 12.582 3.092 1.00 0.00 H -HETATM 1473 H2 HOH A 491 13.809 12.444 1.796 1.00 0.00 H -HETATM 1474 O HOH A 492 3.454 12.403 21.280 1.00 0.00 O -HETATM 1475 H1 HOH A 492 3.081 12.953 21.969 1.00 0.00 H -HETATM 1476 H2 HOH A 492 4.305 12.131 21.624 1.00 0.00 H -HETATM 1477 O HOH A 493 13.467 5.647 6.639 1.00 0.00 O -HETATM 1478 H1 HOH A 493 12.632 5.421 7.049 1.00 0.00 H -HETATM 1479 H2 HOH A 493 13.637 6.546 6.920 1.00 0.00 H -HETATM 1480 O HOH A 494 12.194 4.783 28.266 1.00 0.00 O -HETATM 1481 H1 HOH A 494 12.759 4.685 29.032 1.00 0.00 H -HETATM 1482 H2 HOH A 494 12.576 5.512 27.777 1.00 0.00 H -HETATM 1483 O HOH A 495 16.178 5.078 0.171 1.00 0.00 O -HETATM 1484 H1 HOH A 495 16.168 5.473 1.042 1.00 0.00 H -HETATM 1485 H2 HOH A 495 16.625 4.240 0.292 1.00 0.00 H -HETATM 1486 O HOH A 496 23.535 4.302 15.274 1.00 0.00 O -HETATM 1487 H1 HOH A 496 23.910 5.090 15.667 1.00 0.00 H -HETATM 1488 H2 HOH A 496 24.210 3.988 14.673 1.00 0.00 H -HETATM 1489 O HOH A 497 14.922 26.703 7.040 1.00 0.00 O -HETATM 1490 H1 HOH A 497 15.612 27.199 6.601 1.00 0.00 H -HETATM 1491 H2 HOH A 497 14.847 27.108 7.904 1.00 0.00 H -HETATM 1492 O HOH A 498 5.592 1.558 30.723 1.00 0.00 O -HETATM 1493 H1 HOH A 498 5.519 0.693 31.127 1.00 0.00 H -HETATM 1494 H2 HOH A 498 6.269 1.454 30.055 1.00 0.00 H -HETATM 1495 O HOH A 499 14.223 30.444 11.028 1.00 0.00 O -HETATM 1496 H1 HOH A 499 13.507 30.365 11.659 1.00 0.00 H -HETATM 1497 H2 HOH A 499 15.007 30.211 11.524 1.00 0.00 H -HETATM 1498 O HOH A 500 26.490 16.785 22.952 1.00 0.00 O -HETATM 1499 H1 HOH A 500 26.100 16.159 23.562 1.00 0.00 H -HETATM 1500 H2 HOH A 500 27.307 16.371 22.673 1.00 0.00 H -HETATM 1501 O HOH A 501 2.903 20.549 13.983 1.00 0.00 O -HETATM 1502 H1 HOH A 501 3.421 21.004 13.319 1.00 0.00 H -HETATM 1503 H2 HOH A 501 2.684 21.227 14.622 1.00 0.00 H -HETATM 1504 O HOH A 502 8.025 27.436 18.670 1.00 0.00 O -HETATM 1505 H1 HOH A 502 8.082 28.315 19.045 1.00 0.00 H -HETATM 1506 H2 HOH A 502 7.108 27.346 18.410 1.00 0.00 H -HETATM 1507 O HOH A 503 17.797 16.943 13.813 1.00 0.00 O -HETATM 1508 H1 HOH A 503 18.435 16.229 13.814 1.00 0.00 H -HETATM 1509 H2 HOH A 503 18.268 17.685 14.194 1.00 0.00 H -HETATM 1510 O HOH A 504 1.627 24.594 23.619 1.00 0.00 O -HETATM 1511 H1 HOH A 504 0.706 24.772 23.429 1.00 0.00 H -HETATM 1512 H2 HOH A 504 1.637 24.338 24.541 1.00 0.00 H -HETATM 1513 O HOH A 505 21.788 27.724 27.359 1.00 0.00 O -HETATM 1514 H1 HOH A 505 22.442 27.167 26.935 1.00 0.00 H -HETATM 1515 H2 HOH A 505 22.275 28.501 27.632 1.00 0.00 H -HETATM 1516 O HOH A 506 17.095 23.883 19.082 1.00 0.00 O -HETATM 1517 H1 HOH A 506 16.362 23.625 19.640 1.00 0.00 H -HETATM 1518 H2 HOH A 506 17.377 24.728 19.431 1.00 0.00 H -HETATM 1519 O HOH A 507 7.573 1.308 28.999 1.00 0.00 O -HETATM 1520 H1 HOH A 507 7.774 1.906 28.280 1.00 0.00 H -HETATM 1521 H2 HOH A 507 8.368 1.296 29.531 1.00 0.00 H -HETATM 1522 O HOH A 508 4.228 6.765 14.972 1.00 0.00 O -HETATM 1523 H1 HOH A 508 4.044 6.647 15.904 1.00 0.00 H -HETATM 1524 H2 HOH A 508 4.761 7.559 14.930 1.00 0.00 H -HETATM 1525 O HOH A 509 22.261 16.287 22.406 1.00 0.00 O -HETATM 1526 H1 HOH A 509 22.799 17.045 22.635 1.00 0.00 H -HETATM 1527 H2 HOH A 509 22.070 16.401 21.475 1.00 0.00 H -HETATM 1528 O HOH A 510 18.753 1.390 19.705 1.00 0.00 O -HETATM 1529 H1 HOH A 510 18.325 1.967 19.072 1.00 0.00 H -HETATM 1530 H2 HOH A 510 18.234 0.586 19.685 1.00 0.00 H -HETATM 1531 O HOH A 511 12.503 26.411 27.044 1.00 0.00 O -HETATM 1532 H1 HOH A 511 13.026 27.191 27.231 1.00 0.00 H -HETATM 1533 H2 HOH A 511 12.024 26.629 26.245 1.00 0.00 H -HETATM 1534 O HOH A 512 14.197 28.225 9.255 1.00 0.00 O -HETATM 1535 H1 HOH A 512 14.143 27.600 9.978 1.00 0.00 H -HETATM 1536 H2 HOH A 512 14.232 29.082 9.679 1.00 0.00 H -HETATM 1537 O HOH A 513 19.324 7.342 11.323 1.00 0.00 O -HETATM 1538 H1 HOH A 513 19.672 8.221 11.475 1.00 0.00 H -HETATM 1539 H2 HOH A 513 19.001 7.062 12.180 1.00 0.00 H -HETATM 1540 O HOH A 514 24.802 17.774 13.731 1.00 0.00 O -HETATM 1541 H1 HOH A 514 25.631 18.080 13.362 1.00 0.00 H -HETATM 1542 H2 HOH A 514 24.138 18.077 13.112 1.00 0.00 H -HETATM 1543 O HOH A 515 0.670 9.687 16.143 1.00 0.00 O -HETATM 1544 H1 HOH A 515 1.043 8.888 16.515 1.00 0.00 H -HETATM 1545 H2 HOH A 515 0.972 10.385 16.724 1.00 0.00 H -HETATM 1546 O HOH A 516 29.540 4.882 15.132 1.00 0.00 O -HETATM 1547 H1 HOH A 516 29.427 5.833 15.124 1.00 0.00 H -HETATM 1548 H2 HOH A 516 30.217 4.715 14.476 1.00 0.00 H -HETATM 1549 O HOH A 517 27.493 27.506 20.358 1.00 0.00 O -HETATM 1550 H1 HOH A 517 27.649 27.843 19.476 1.00 0.00 H -HETATM 1551 H2 HOH A 517 27.932 28.131 20.935 1.00 0.00 H -HETATM 1552 O HOH A 518 17.492 2.800 0.015 1.00 0.00 O -HETATM 1553 H1 HOH A 518 18.412 3.039 0.130 1.00 0.00 H -HETATM 1554 H2 HOH A 518 17.504 1.851 -0.108 1.00 0.00 H -HETATM 1555 O HOH A 519 25.596 29.979 13.337 1.00 0.00 O -HETATM 1556 H1 HOH A 519 25.303 30.231 14.213 1.00 0.00 H -HETATM 1557 H2 HOH A 519 25.682 29.026 13.378 1.00 0.00 H -HETATM 1558 O HOH A 520 6.951 4.576 17.871 1.00 0.00 O -HETATM 1559 H1 HOH A 520 6.204 4.787 18.432 1.00 0.00 H -HETATM 1560 H2 HOH A 520 7.242 5.422 17.530 1.00 0.00 H -HETATM 1561 O HOH A 521 1.025 2.269 5.761 1.00 0.00 O -HETATM 1562 H1 HOH A 521 1.319 1.409 5.461 1.00 0.00 H -HETATM 1563 H2 HOH A 521 1.486 2.890 5.198 1.00 0.00 H -HETATM 1564 O HOH A 522 28.626 8.186 6.058 1.00 0.00 O -HETATM 1565 H1 HOH A 522 27.710 7.975 6.234 1.00 0.00 H -HETATM 1566 H2 HOH A 522 29.108 7.401 6.318 1.00 0.00 H -HETATM 1567 O HOH A 523 3.446 26.319 7.930 1.00 0.00 O -HETATM 1568 H1 HOH A 523 2.637 25.941 7.585 1.00 0.00 H -HETATM 1569 H2 HOH A 523 3.227 26.574 8.827 1.00 0.00 H -HETATM 1570 O HOH A 524 21.614 7.042 15.239 1.00 0.00 O -HETATM 1571 H1 HOH A 524 22.405 7.324 14.779 1.00 0.00 H -HETATM 1572 H2 HOH A 524 21.370 6.219 14.816 1.00 0.00 H -HETATM 1573 O HOH A 525 11.950 25.226 17.070 1.00 0.00 O -HETATM 1574 H1 HOH A 525 11.107 24.817 16.874 1.00 0.00 H -HETATM 1575 H2 HOH A 525 11.860 26.125 16.755 1.00 0.00 H -HETATM 1576 O HOH A 526 11.077 12.138 26.402 1.00 0.00 O -HETATM 1577 H1 HOH A 526 11.603 11.338 26.405 1.00 0.00 H -HETATM 1578 H2 HOH A 526 10.487 12.040 27.149 1.00 0.00 H -HETATM 1579 O HOH A 527 6.375 26.621 24.747 1.00 0.00 O -HETATM 1580 H1 HOH A 527 6.034 26.126 24.003 1.00 0.00 H -HETATM 1581 H2 HOH A 527 6.361 27.533 24.456 1.00 0.00 H -HETATM 1582 O HOH A 528 14.138 1.924 26.673 1.00 0.00 O -HETATM 1583 H1 HOH A 528 14.111 2.792 26.272 1.00 0.00 H -HETATM 1584 H2 HOH A 528 14.987 1.565 26.414 1.00 0.00 H -HETATM 1585 O HOH A 529 6.487 30.739 3.879 1.00 0.00 O -HETATM 1586 H1 HOH A 529 6.304 30.211 4.656 1.00 0.00 H -HETATM 1587 H2 HOH A 529 7.377 31.063 4.013 1.00 0.00 H -HETATM 1588 O HOH A 530 28.861 28.957 22.157 1.00 0.00 O -HETATM 1589 H1 HOH A 530 29.718 28.663 21.850 1.00 0.00 H -HETATM 1590 H2 HOH A 530 28.892 28.838 23.106 1.00 0.00 H -HETATM 1591 O HOH A 531 16.682 1.175 25.597 1.00 0.00 O -HETATM 1592 H1 HOH A 531 16.818 1.451 24.691 1.00 0.00 H -HETATM 1593 H2 HOH A 531 17.121 1.846 26.121 1.00 0.00 H -HETATM 1594 O HOH A 532 11.615 20.333 25.521 1.00 0.00 O -HETATM 1595 H1 HOH A 532 12.458 20.755 25.685 1.00 0.00 H -HETATM 1596 H2 HOH A 532 11.739 19.860 24.698 1.00 0.00 H -HETATM 1597 O HOH A 533 0.994 21.535 4.641 1.00 0.00 O -HETATM 1598 H1 HOH A 533 0.943 22.112 3.879 1.00 0.00 H -HETATM 1599 H2 HOH A 533 1.296 20.698 4.288 1.00 0.00 H -HETATM 1600 O HOH A 534 17.196 12.103 26.614 1.00 0.00 O -HETATM 1601 H1 HOH A 534 17.770 12.415 27.314 1.00 0.00 H -HETATM 1602 H2 HOH A 534 16.314 12.172 26.978 1.00 0.00 H -HETATM 1603 O HOH A 535 25.718 29.244 28.237 1.00 0.00 O -HETATM 1604 H1 HOH A 535 24.808 29.542 28.242 1.00 0.00 H -HETATM 1605 H2 HOH A 535 26.233 30.048 28.305 1.00 0.00 H -HETATM 1606 O HOH A 536 9.452 11.021 9.273 1.00 0.00 O -HETATM 1607 H1 HOH A 536 9.400 11.877 9.698 1.00 0.00 H -HETATM 1608 H2 HOH A 536 10.372 10.932 9.023 1.00 0.00 H -HETATM 1609 O HOH A 537 29.602 21.253 11.164 1.00 0.00 O -HETATM 1610 H1 HOH A 537 30.157 20.676 11.688 1.00 0.00 H -HETATM 1611 H2 HOH A 537 30.127 21.452 10.389 1.00 0.00 H -HETATM 1612 O HOH A 538 19.519 1.142 28.069 1.00 0.00 O -HETATM 1613 H1 HOH A 538 18.933 1.859 27.829 1.00 0.00 H -HETATM 1614 H2 HOH A 538 19.629 0.641 27.261 1.00 0.00 H -HETATM 1615 O HOH A 539 28.522 0.691 21.072 1.00 0.00 O -HETATM 1616 H1 HOH A 539 28.365 1.392 21.704 1.00 0.00 H -HETATM 1617 H2 HOH A 539 28.804 -0.053 21.605 1.00 0.00 H -HETATM 1618 O HOH A 540 2.556 2.813 14.090 1.00 0.00 O -HETATM 1619 H1 HOH A 540 2.250 2.414 14.904 1.00 0.00 H -HETATM 1620 H2 HOH A 540 2.779 2.071 13.527 1.00 0.00 H -HETATM 1621 O HOH A 541 29.437 2.075 4.714 1.00 0.00 O -HETATM 1622 H1 HOH A 541 30.312 2.334 5.003 1.00 0.00 H -HETATM 1623 H2 HOH A 541 29.423 1.123 4.814 1.00 0.00 H -HETATM 1624 O HOH A 542 11.416 4.029 11.957 1.00 0.00 O -HETATM 1625 H1 HOH A 542 12.283 4.432 11.904 1.00 0.00 H -HETATM 1626 H2 HOH A 542 11.196 3.813 11.051 1.00 0.00 H -HETATM 1627 O HOH A 543 23.792 18.798 16.094 1.00 0.00 O -HETATM 1628 H1 HOH A 543 24.035 18.445 15.238 1.00 0.00 H -HETATM 1629 H2 HOH A 543 24.350 19.568 16.204 1.00 0.00 H -HETATM 1630 O HOH A 544 24.491 7.476 29.102 1.00 0.00 O -HETATM 1631 H1 HOH A 544 24.814 6.617 29.375 1.00 0.00 H -HETATM 1632 H2 HOH A 544 25.254 8.050 29.163 1.00 0.00 H -HETATM 1633 O HOH A 545 5.369 27.828 3.922 1.00 0.00 O -HETATM 1634 H1 HOH A 545 6.276 27.907 3.627 1.00 0.00 H -HETATM 1635 H2 HOH A 545 4.855 28.249 3.233 1.00 0.00 H -HETATM 1636 O HOH A 546 29.515 4.466 11.692 1.00 0.00 O -HETATM 1637 H1 HOH A 546 29.668 5.253 11.169 1.00 0.00 H -HETATM 1638 H2 HOH A 546 30.240 4.448 12.317 1.00 0.00 H -HETATM 1639 O HOH A 547 6.598 13.886 17.058 1.00 0.00 O -HETATM 1640 H1 HOH A 547 6.691 13.702 17.993 1.00 0.00 H -HETATM 1641 H2 HOH A 547 5.748 14.319 16.982 1.00 0.00 H -HETATM 1642 O HOH A 548 8.737 8.551 25.334 1.00 0.00 O -HETATM 1643 H1 HOH A 548 8.492 7.704 24.961 1.00 0.00 H -HETATM 1644 H2 HOH A 548 9.535 8.797 24.866 1.00 0.00 H -HETATM 1645 O HOH A 549 17.101 22.791 28.629 1.00 0.00 O -HETATM 1646 H1 HOH A 549 16.826 22.903 27.719 1.00 0.00 H -HETATM 1647 H2 HOH A 549 17.396 21.882 28.680 1.00 0.00 H -HETATM 1648 O HOH A 550 11.332 13.926 17.345 1.00 0.00 O -HETATM 1649 H1 HOH A 550 12.230 14.247 17.264 1.00 0.00 H -HETATM 1650 H2 HOH A 550 11.101 13.632 16.464 1.00 0.00 H -HETATM 1651 O HOH A 551 15.242 29.026 23.031 1.00 0.00 O -HETATM 1652 H1 HOH A 551 14.510 28.412 23.078 1.00 0.00 H -HETATM 1653 H2 HOH A 551 14.836 29.868 22.824 1.00 0.00 H -HETATM 1654 O HOH A 552 13.430 29.137 27.368 1.00 0.00 O -HETATM 1655 H1 HOH A 552 14.158 29.127 26.746 1.00 0.00 H -HETATM 1656 H2 HOH A 552 12.924 29.915 27.133 1.00 0.00 H -HETATM 1657 O HOH A 553 9.201 19.493 5.004 1.00 0.00 O -HETATM 1658 H1 HOH A 553 8.255 19.572 5.132 1.00 0.00 H -HETATM 1659 H2 HOH A 553 9.407 18.601 5.284 1.00 0.00 H -HETATM 1660 O HOH A 554 -0.303 8.056 23.944 1.00 0.00 O -HETATM 1661 H1 HOH A 554 0.010 8.597 24.669 1.00 0.00 H -HETATM 1662 H2 HOH A 554 0.347 8.183 23.253 1.00 0.00 H -HETATM 1663 O HOH A 555 9.372 27.691 15.905 1.00 0.00 O -HETATM 1664 H1 HOH A 555 8.992 27.415 16.740 1.00 0.00 H -HETATM 1665 H2 HOH A 555 10.277 27.918 16.117 1.00 0.00 H -HETATM 1666 O HOH A 556 8.644 24.315 4.162 1.00 0.00 O -HETATM 1667 H1 HOH A 556 8.242 24.720 3.393 1.00 0.00 H -HETATM 1668 H2 HOH A 556 8.196 23.474 4.252 1.00 0.00 H -HETATM 1669 O HOH A 557 14.398 0.761 22.719 1.00 0.00 O -HETATM 1670 H1 HOH A 557 15.295 0.966 22.981 1.00 0.00 H -HETATM 1671 H2 HOH A 557 13.950 1.606 22.714 1.00 0.00 H -HETATM 1672 O HOH A 558 14.622 17.070 25.509 1.00 0.00 O -HETATM 1673 H1 HOH A 558 14.958 16.331 26.017 1.00 0.00 H -HETATM 1674 H2 HOH A 558 14.723 17.825 26.088 1.00 0.00 H -HETATM 1675 O HOH A 559 22.934 14.753 9.900 1.00 0.00 O -HETATM 1676 H1 HOH A 559 23.703 14.228 9.677 1.00 0.00 H -HETATM 1677 H2 HOH A 559 23.293 15.586 10.206 1.00 0.00 H -HETATM 1678 O HOH A 560 2.742 3.662 3.975 1.00 0.00 O -HETATM 1679 H1 HOH A 560 3.186 4.189 4.638 1.00 0.00 H -HETATM 1680 H2 HOH A 560 3.346 2.941 3.797 1.00 0.00 H -HETATM 1681 O HOH A 561 23.062 18.824 11.810 1.00 0.00 O -HETATM 1682 H1 HOH A 561 22.376 18.624 11.173 1.00 0.00 H -HETATM 1683 H2 HOH A 561 22.888 19.728 12.073 1.00 0.00 H -HETATM 1684 O HOH A 562 6.207 30.047 1.315 1.00 0.00 O -HETATM 1685 H1 HOH A 562 5.316 29.709 1.407 1.00 0.00 H -HETATM 1686 H2 HOH A 562 6.443 30.341 2.195 1.00 0.00 H -HETATM 1687 O HOH A 563 11.965 26.425 12.508 1.00 0.00 O -HETATM 1688 H1 HOH A 563 12.150 27.004 13.247 1.00 0.00 H -HETATM 1689 H2 HOH A 563 11.787 25.574 12.908 1.00 0.00 H -HETATM 1690 O HOH A 564 8.544 21.378 23.451 1.00 0.00 O -HETATM 1691 H1 HOH A 564 8.149 21.333 22.580 1.00 0.00 H -HETATM 1692 H2 HOH A 564 8.771 20.472 23.659 1.00 0.00 H -HETATM 1693 O HOH A 565 22.428 2.561 3.868 1.00 0.00 O -HETATM 1694 H1 HOH A 565 22.955 2.010 3.289 1.00 0.00 H -HETATM 1695 H2 HOH A 565 21.604 2.085 3.968 1.00 0.00 H -HETATM 1696 O HOH A 566 12.921 1.278 9.039 1.00 0.00 O -HETATM 1697 H1 HOH A 566 13.581 1.859 8.661 1.00 0.00 H -HETATM 1698 H2 HOH A 566 13.396 0.773 9.699 1.00 0.00 H -HETATM 1699 O HOH A 567 20.056 24.160 7.526 1.00 0.00 O -HETATM 1700 H1 HOH A 567 19.921 23.699 6.698 1.00 0.00 H -HETATM 1701 H2 HOH A 567 20.427 23.499 8.111 1.00 0.00 H -HETATM 1702 O HOH A 568 28.792 7.490 14.768 1.00 0.00 O -HETATM 1703 H1 HOH A 568 29.001 8.126 14.084 1.00 0.00 H -HETATM 1704 H2 HOH A 568 27.850 7.346 14.681 1.00 0.00 H -HETATM 1705 O HOH A 569 20.874 0.225 12.495 1.00 0.00 O -HETATM 1706 H1 HOH A 569 20.711 0.750 11.712 1.00 0.00 H -HETATM 1707 H2 HOH A 569 21.048 -0.655 12.162 1.00 0.00 H -HETATM 1708 O HOH A 570 7.049 7.892 21.258 1.00 0.00 O -HETATM 1709 H1 HOH A 570 7.065 7.419 22.090 1.00 0.00 H -HETATM 1710 H2 HOH A 570 7.963 7.911 20.975 1.00 0.00 H -HETATM 1711 O HOH A 571 5.858 5.747 11.232 1.00 0.00 O -HETATM 1712 H1 HOH A 571 5.813 6.703 11.209 1.00 0.00 H -HETATM 1713 H2 HOH A 571 4.976 5.460 10.994 1.00 0.00 H -HETATM 1714 O HOH A 572 15.175 20.500 19.159 1.00 0.00 O -HETATM 1715 H1 HOH A 572 15.460 20.012 19.932 1.00 0.00 H -HETATM 1716 H2 HOH A 572 14.835 21.324 19.507 1.00 0.00 H -HETATM 1717 O HOH A 573 30.278 4.364 23.146 1.00 0.00 O -HETATM 1718 H1 HOH A 573 30.957 3.746 23.418 1.00 0.00 H -HETATM 1719 H2 HOH A 573 30.719 4.950 22.530 1.00 0.00 H -HETATM 1720 O HOH A 574 10.655 10.117 4.181 1.00 0.00 O -HETATM 1721 H1 HOH A 574 10.457 10.157 3.245 1.00 0.00 H -HETATM 1722 H2 HOH A 574 11.490 9.651 4.230 1.00 0.00 H -HETATM 1723 O HOH A 575 13.539 23.103 16.713 1.00 0.00 O -HETATM 1724 H1 HOH A 575 13.051 23.917 16.836 1.00 0.00 H -HETATM 1725 H2 HOH A 575 14.449 23.339 16.892 1.00 0.00 H -HETATM 1726 O HOH A 576 29.289 2.648 1.995 1.00 0.00 O -HETATM 1727 H1 HOH A 576 29.262 2.361 2.908 1.00 0.00 H -HETATM 1728 H2 HOH A 576 30.013 3.272 1.960 1.00 0.00 H -HETATM 1729 O HOH A 577 22.463 26.639 11.953 1.00 0.00 O -HETATM 1730 H1 HOH A 577 23.208 26.043 11.880 1.00 0.00 H -HETATM 1731 H2 HOH A 577 22.056 26.415 12.790 1.00 0.00 H -HETATM 1732 O HOH A 578 7.912 17.877 8.491 1.00 0.00 O -HETATM 1733 H1 HOH A 578 8.254 17.054 8.143 1.00 0.00 H -HETATM 1734 H2 HOH A 578 7.103 17.631 8.939 1.00 0.00 H -HETATM 1735 O HOH A 579 25.266 15.614 15.522 1.00 0.00 O -HETATM 1736 H1 HOH A 579 25.678 16.216 16.142 1.00 0.00 H -HETATM 1737 H2 HOH A 579 24.895 16.182 14.846 1.00 0.00 H -HETATM 1738 O HOH A 580 17.962 10.470 16.272 1.00 0.00 O -HETATM 1739 H1 HOH A 580 18.737 10.080 15.868 1.00 0.00 H -HETATM 1740 H2 HOH A 580 17.810 11.274 15.774 1.00 0.00 H -HETATM 1741 O HOH A 581 2.716 27.857 18.171 1.00 0.00 O -HETATM 1742 H1 HOH A 581 2.024 27.200 18.253 1.00 0.00 H -HETATM 1743 H2 HOH A 581 2.257 28.696 18.212 1.00 0.00 H -HETATM 1744 O HOH A 582 3.425 2.461 26.197 1.00 0.00 O -HETATM 1745 H1 HOH A 582 3.502 3.304 26.645 1.00 0.00 H -HETATM 1746 H2 HOH A 582 2.534 2.169 26.387 1.00 0.00 H -HETATM 1747 O HOH A 583 6.818 9.060 6.435 1.00 0.00 O -HETATM 1748 H1 HOH A 583 6.884 8.870 7.371 1.00 0.00 H -HETATM 1749 H2 HOH A 583 7.036 8.232 6.007 1.00 0.00 H -HETATM 1750 O HOH A 584 26.794 8.593 3.032 1.00 0.00 O -HETATM 1751 H1 HOH A 584 26.054 8.509 2.430 1.00 0.00 H -HETATM 1752 H2 HOH A 584 26.582 9.359 3.565 1.00 0.00 H -HETATM 1753 O HOH A 585 9.303 24.019 11.195 1.00 0.00 O -HETATM 1754 H1 HOH A 585 9.540 24.909 10.936 1.00 0.00 H -HETATM 1755 H2 HOH A 585 8.429 23.886 10.828 1.00 0.00 H -HETATM 1756 O HOH A 586 2.867 9.547 7.019 1.00 0.00 O -HETATM 1757 H1 HOH A 586 3.429 10.280 6.768 1.00 0.00 H -HETATM 1758 H2 HOH A 586 2.666 9.105 6.194 1.00 0.00 H -HETATM 1759 O HOH A 587 1.246 23.522 28.291 1.00 0.00 O -HETATM 1760 H1 HOH A 587 0.943 24.350 28.665 1.00 0.00 H -HETATM 1761 H2 HOH A 587 1.757 23.778 27.524 1.00 0.00 H -HETATM 1762 O HOH A 588 14.171 20.419 22.597 1.00 0.00 O -HETATM 1763 H1 HOH A 588 13.648 21.197 22.792 1.00 0.00 H -HETATM 1764 H2 HOH A 588 13.695 19.979 21.893 1.00 0.00 H -HETATM 1765 O HOH A 589 6.865 10.516 26.130 1.00 0.00 O -HETATM 1766 H1 HOH A 589 6.945 10.092 26.984 1.00 0.00 H -HETATM 1767 H2 HOH A 589 7.463 10.028 25.563 1.00 0.00 H -HETATM 1768 O HOH A 590 17.101 10.353 19.078 1.00 0.00 O -HETATM 1769 H1 HOH A 590 17.898 10.404 19.607 1.00 0.00 H -HETATM 1770 H2 HOH A 590 17.408 10.427 18.174 1.00 0.00 H -HETATM 1771 O HOH A 591 27.730 23.953 6.100 1.00 0.00 O -HETATM 1772 H1 HOH A 591 28.198 23.139 6.290 1.00 0.00 H -HETATM 1773 H2 HOH A 591 27.750 24.024 5.146 1.00 0.00 H -HETATM 1774 O HOH A 592 14.770 12.814 16.605 1.00 0.00 O -HETATM 1775 H1 HOH A 592 14.200 13.581 16.547 1.00 0.00 H -HETATM 1776 H2 HOH A 592 14.964 12.730 17.539 1.00 0.00 H -HETATM 1777 O HOH A 593 9.606 15.714 28.913 1.00 0.00 O -HETATM 1778 H1 HOH A 593 8.804 15.783 28.395 1.00 0.00 H -HETATM 1779 H2 HOH A 593 9.551 16.437 29.538 1.00 0.00 H -HETATM 1780 O HOH A 594 3.312 26.801 23.280 1.00 0.00 O -HETATM 1781 H1 HOH A 594 2.635 26.126 23.331 1.00 0.00 H -HETATM 1782 H2 HOH A 594 4.131 26.313 23.194 1.00 0.00 H -HETATM 1783 O HOH A 595 14.617 29.786 4.660 1.00 0.00 O -HETATM 1784 H1 HOH A 595 15.304 30.117 4.082 1.00 0.00 H -HETATM 1785 H2 HOH A 595 13.970 30.490 4.692 1.00 0.00 H -HETATM 1786 O HOH A 596 2.081 1.249 16.346 1.00 0.00 O -HETATM 1787 H1 HOH A 596 2.032 1.851 17.089 1.00 0.00 H -HETATM 1788 H2 HOH A 596 2.886 0.752 16.493 1.00 0.00 H -HETATM 1789 O HOH A 597 1.061 7.338 30.713 1.00 0.00 O -HETATM 1790 H1 HOH A 597 0.830 6.418 30.590 1.00 0.00 H -HETATM 1791 H2 HOH A 597 0.308 7.716 31.168 1.00 0.00 H -HETATM 1792 O HOH A 598 15.603 27.586 19.636 1.00 0.00 O -HETATM 1793 H1 HOH A 598 16.238 27.347 18.961 1.00 0.00 H -HETATM 1794 H2 HOH A 598 14.906 26.935 19.552 1.00 0.00 H -HETATM 1795 O HOH A 599 13.457 25.697 19.294 1.00 0.00 O -HETATM 1796 H1 HOH A 599 12.989 25.701 18.459 1.00 0.00 H -HETATM 1797 H2 HOH A 599 12.970 26.310 19.845 1.00 0.00 H -HETATM 1798 O HOH A 600 0.328 15.612 17.501 1.00 0.00 O -HETATM 1799 H1 HOH A 600 0.636 14.888 16.956 1.00 0.00 H -HETATM 1800 H2 HOH A 600 1.077 16.204 17.561 1.00 0.00 H -HETATM 1801 O HOH A 601 1.668 30.763 4.663 1.00 0.00 O -HETATM 1802 H1 HOH A 601 2.003 30.818 3.769 1.00 0.00 H -HETATM 1803 H2 HOH A 601 2.285 30.188 5.116 1.00 0.00 H -HETATM 1804 O HOH A 602 6.517 29.829 6.362 1.00 0.00 O -HETATM 1805 H1 HOH A 602 7.087 29.124 6.671 1.00 0.00 H -HETATM 1806 H2 HOH A 602 6.616 30.521 7.016 1.00 0.00 H -HETATM 1807 O HOH A 603 12.394 9.800 25.780 1.00 0.00 O -HETATM 1808 H1 HOH A 603 11.748 9.630 25.095 1.00 0.00 H -HETATM 1809 H2 HOH A 603 13.212 9.444 25.434 1.00 0.00 H -HETATM 1810 O HOH A 604 9.284 26.139 6.207 1.00 0.00 O -HETATM 1811 H1 HOH A 604 8.978 25.487 5.576 1.00 0.00 H -HETATM 1812 H2 HOH A 604 9.723 26.801 5.673 1.00 0.00 H -HETATM 1813 O HOH A 605 28.099 4.207 5.676 1.00 0.00 O -HETATM 1814 H1 HOH A 605 27.803 4.759 4.951 1.00 0.00 H -HETATM 1815 H2 HOH A 605 28.516 3.458 5.252 1.00 0.00 H -HETATM 1816 O HOH A 606 1.048 13.697 30.148 1.00 0.00 O -HETATM 1817 H1 HOH A 606 0.479 12.936 30.263 1.00 0.00 H -HETATM 1818 H2 HOH A 606 0.550 14.427 30.516 1.00 0.00 H -HETATM 1819 O HOH A 607 17.835 9.967 6.913 1.00 0.00 O -HETATM 1820 H1 HOH A 607 18.278 10.764 7.204 1.00 0.00 H -HETATM 1821 H2 HOH A 607 18.502 9.283 6.979 1.00 0.00 H -HETATM 1822 O HOH A 608 7.145 16.356 27.703 1.00 0.00 O -HETATM 1823 H1 HOH A 608 6.738 17.221 27.750 1.00 0.00 H -HETATM 1824 H2 HOH A 608 6.449 15.781 27.385 1.00 0.00 H -HETATM 1825 O HOH A 609 24.655 30.757 15.630 1.00 0.00 O -HETATM 1826 H1 HOH A 609 24.602 30.377 16.507 1.00 0.00 H -HETATM 1827 H2 HOH A 609 23.743 30.892 15.371 1.00 0.00 H -HETATM 1828 O HOH A 610 18.275 0.588 13.235 1.00 0.00 O -HETATM 1829 H1 HOH A 610 19.226 0.508 13.163 1.00 0.00 H -HETATM 1830 H2 HOH A 610 18.060 1.369 12.725 1.00 0.00 H -HETATM 1831 O HOH A 611 20.490 17.111 29.948 1.00 0.00 O -HETATM 1832 H1 HOH A 611 20.928 17.791 30.460 1.00 0.00 H -HETATM 1833 H2 HOH A 611 21.158 16.438 29.822 1.00 0.00 H -HETATM 1834 O HOH A 612 30.371 21.469 27.774 1.00 0.00 O -HETATM 1835 H1 HOH A 612 31.164 21.963 27.982 1.00 0.00 H -HETATM 1836 H2 HOH A 612 30.073 21.833 26.940 1.00 0.00 H -HETATM 1837 O HOH A 613 1.025 4.477 -0.229 1.00 0.00 O -HETATM 1838 H1 HOH A 613 1.944 4.670 -0.415 1.00 0.00 H -HETATM 1839 H2 HOH A 613 0.972 4.464 0.726 1.00 0.00 H -HETATM 1840 O HOH A 614 0.022 27.018 21.072 1.00 0.00 O -HETATM 1841 H1 HOH A 614 0.365 26.676 20.247 1.00 0.00 H -HETATM 1842 H2 HOH A 614 -0.300 26.246 21.537 1.00 0.00 H -HETATM 1843 O HOH A 615 9.275 1.525 6.718 1.00 0.00 O -HETATM 1844 H1 HOH A 615 10.117 1.074 6.785 1.00 0.00 H -HETATM 1845 H2 HOH A 615 8.987 1.633 7.625 1.00 0.00 H -HETATM 1846 O HOH A 616 10.596 13.127 14.955 1.00 0.00 O -HETATM 1847 H1 HOH A 616 10.851 13.604 14.164 1.00 0.00 H -HETATM 1848 H2 HOH A 616 9.647 13.032 14.882 1.00 0.00 H -HETATM 1849 O HOH A 617 8.667 5.219 15.133 1.00 0.00 O -HETATM 1850 H1 HOH A 617 8.106 5.736 15.712 1.00 0.00 H -HETATM 1851 H2 HOH A 617 8.062 4.823 14.506 1.00 0.00 H -HETATM 1852 O HOH A 618 30.195 7.119 2.562 1.00 0.00 O -HETATM 1853 H1 HOH A 618 29.625 7.434 1.860 1.00 0.00 H -HETATM 1854 H2 HOH A 618 30.574 7.914 2.937 1.00 0.00 H -HETATM 1855 O HOH A 619 26.072 29.568 24.596 1.00 0.00 O -HETATM 1856 H1 HOH A 619 26.130 28.771 25.123 1.00 0.00 H -HETATM 1857 H2 HOH A 619 25.818 29.262 23.726 1.00 0.00 H -HETATM 1858 O HOH A 620 16.167 12.829 18.879 1.00 0.00 O -HETATM 1859 H1 HOH A 620 16.296 11.920 19.150 1.00 0.00 H -HETATM 1860 H2 HOH A 620 15.877 13.277 19.674 1.00 0.00 H -HETATM 1861 O HOH A 621 3.721 8.131 0.169 1.00 0.00 O -HETATM 1862 H1 HOH A 621 2.812 7.829 0.183 1.00 0.00 H -HETATM 1863 H2 HOH A 621 4.003 8.084 1.082 1.00 0.00 H -HETATM 1864 O HOH A 622 26.767 7.082 25.353 1.00 0.00 O -HETATM 1865 H1 HOH A 622 27.625 6.663 25.296 1.00 0.00 H -HETATM 1866 H2 HOH A 622 26.151 6.406 25.070 1.00 0.00 H -HETATM 1867 O HOH A 623 19.795 23.170 12.046 1.00 0.00 O -HETATM 1868 H1 HOH A 623 19.865 22.878 11.137 1.00 0.00 H -HETATM 1869 H2 HOH A 623 19.103 23.831 12.034 1.00 0.00 H -HETATM 1870 O HOH A 624 9.902 1.554 30.205 1.00 0.00 O -HETATM 1871 H1 HOH A 624 10.217 1.858 31.056 1.00 0.00 H -HETATM 1872 H2 HOH A 624 10.356 0.722 30.065 1.00 0.00 H -HETATM 1873 O HOH A 625 22.753 13.840 5.856 1.00 0.00 O -HETATM 1874 H1 HOH A 625 23.483 14.358 6.194 1.00 0.00 H -HETATM 1875 H2 HOH A 625 22.261 14.449 5.304 1.00 0.00 H -HETATM 1876 O HOH A 626 7.985 18.211 1.835 1.00 0.00 O -HETATM 1877 H1 HOH A 626 7.936 17.632 2.595 1.00 0.00 H -HETATM 1878 H2 HOH A 626 7.330 17.867 1.228 1.00 0.00 H -HETATM 1879 O HOH A 627 24.582 28.346 4.961 1.00 0.00 O -HETATM 1880 H1 HOH A 627 24.959 27.481 4.802 1.00 0.00 H -HETATM 1881 H2 HOH A 627 24.345 28.668 4.091 1.00 0.00 H -HETATM 1882 O HOH A 628 25.032 21.898 11.384 1.00 0.00 O -HETATM 1883 H1 HOH A 628 24.303 21.581 11.918 1.00 0.00 H -HETATM 1884 H2 HOH A 628 24.614 22.332 10.641 1.00 0.00 H -HETATM 1885 O HOH A 629 18.588 6.068 17.753 1.00 0.00 O -HETATM 1886 H1 HOH A 629 18.881 5.425 17.107 1.00 0.00 H -HETATM 1887 H2 HOH A 629 18.302 6.818 17.232 1.00 0.00 H -HETATM 1888 O HOH A 630 19.565 28.608 9.265 1.00 0.00 O -HETATM 1889 H1 HOH A 630 19.006 29.148 8.705 1.00 0.00 H -HETATM 1890 H2 HOH A 630 19.857 27.896 8.696 1.00 0.00 H -HETATM 1891 O HOH A 631 29.219 10.711 27.439 1.00 0.00 O -HETATM 1892 H1 HOH A 631 28.509 10.127 27.706 1.00 0.00 H -HETATM 1893 H2 HOH A 631 28.784 11.408 26.948 1.00 0.00 H -HETATM 1894 O HOH A 632 26.700 1.440 25.260 1.00 0.00 O -HETATM 1895 H1 HOH A 632 26.056 1.849 25.840 1.00 0.00 H -HETATM 1896 H2 HOH A 632 26.302 0.606 25.011 1.00 0.00 H -HETATM 1897 O HOH A 633 26.362 13.635 7.179 1.00 0.00 O -HETATM 1898 H1 HOH A 633 25.860 14.434 7.014 1.00 0.00 H -HETATM 1899 H2 HOH A 633 27.276 13.916 7.154 1.00 0.00 H -HETATM 1900 O HOH A 634 27.904 15.935 2.523 1.00 0.00 O -HETATM 1901 H1 HOH A 634 27.693 15.153 2.013 1.00 0.00 H -HETATM 1902 H2 HOH A 634 28.802 15.791 2.823 1.00 0.00 H -HETATM 1903 O HOH A 635 27.584 17.281 16.770 1.00 0.00 O -HETATM 1904 H1 HOH A 635 28.342 17.834 16.959 1.00 0.00 H -HETATM 1905 H2 HOH A 635 27.042 17.340 17.556 1.00 0.00 H -HETATM 1906 O HOH A 636 13.973 1.703 29.419 1.00 0.00 O -HETATM 1907 H1 HOH A 636 13.880 1.817 28.473 1.00 0.00 H -HETATM 1908 H2 HOH A 636 13.884 2.587 29.777 1.00 0.00 H -HETATM 1909 O HOH A 637 26.147 7.176 6.790 1.00 0.00 O -HETATM 1910 H1 HOH A 637 25.359 7.720 6.766 1.00 0.00 H -HETATM 1911 H2 HOH A 637 25.890 6.362 6.358 1.00 0.00 H -HETATM 1912 O HOH A 638 24.374 20.809 30.362 1.00 0.00 O -HETATM 1913 H1 HOH A 638 23.482 21.117 30.202 1.00 0.00 H -HETATM 1914 H2 HOH A 638 24.829 21.569 30.725 1.00 0.00 H -HETATM 1915 O HOH A 639 20.421 9.946 0.589 1.00 0.00 O -HETATM 1916 H1 HOH A 639 21.009 9.249 0.299 1.00 0.00 H -HETATM 1917 H2 HOH A 639 19.676 9.896 -0.010 1.00 0.00 H -HETATM 1918 O HOH A 640 4.702 -0.069 25.765 1.00 0.00 O -HETATM 1919 H1 HOH A 640 4.424 0.847 25.787 1.00 0.00 H -HETATM 1920 H2 HOH A 640 4.026 -0.536 26.255 1.00 0.00 H -HETATM 1921 O HOH A 641 14.443 11.285 22.118 1.00 0.00 O -HETATM 1922 H1 HOH A 641 13.694 11.278 21.522 1.00 0.00 H -HETATM 1923 H2 HOH A 641 14.408 12.144 22.538 1.00 0.00 H -HETATM 1924 O HOH A 642 6.754 15.516 20.877 1.00 0.00 O -HETATM 1925 H1 HOH A 642 6.679 15.565 21.830 1.00 0.00 H -HETATM 1926 H2 HOH A 642 7.681 15.677 20.700 1.00 0.00 H -HETATM 1927 O HOH A 643 21.205 27.396 23.057 1.00 0.00 O -HETATM 1928 H1 HOH A 643 21.410 28.223 22.621 1.00 0.00 H -HETATM 1929 H2 HOH A 643 22.052 27.065 23.355 1.00 0.00 H -HETATM 1930 O HOH A 644 27.418 0.528 28.211 1.00 0.00 O -HETATM 1931 H1 HOH A 644 28.027 0.589 27.475 1.00 0.00 H -HETATM 1932 H2 HOH A 644 27.967 0.643 28.987 1.00 0.00 H -HETATM 1933 O HOH A 645 13.574 6.416 26.661 1.00 0.00 O -HETATM 1934 H1 HOH A 645 13.774 7.021 25.947 1.00 0.00 H -HETATM 1935 H2 HOH A 645 14.254 6.581 27.314 1.00 0.00 H -HETATM 1936 O HOH A 646 5.690 15.192 9.462 1.00 0.00 O -HETATM 1937 H1 HOH A 646 6.349 15.113 10.152 1.00 0.00 H -HETATM 1938 H2 HOH A 646 5.525 16.133 9.394 1.00 0.00 H -HETATM 1939 O HOH A 647 18.737 19.644 11.787 1.00 0.00 O -HETATM 1940 H1 HOH A 647 17.816 19.595 11.530 1.00 0.00 H -HETATM 1941 H2 HOH A 647 18.718 19.702 12.742 1.00 0.00 H -HETATM 1942 O HOH A 648 14.540 16.431 19.450 1.00 0.00 O -HETATM 1943 H1 HOH A 648 14.667 15.566 19.838 1.00 0.00 H -HETATM 1944 H2 HOH A 648 15.268 16.529 18.837 1.00 0.00 H -HETATM 1945 O HOH A 649 23.688 23.302 9.373 1.00 0.00 O -HETATM 1946 H1 HOH A 649 24.228 23.209 8.589 1.00 0.00 H -HETATM 1947 H2 HOH A 649 22.801 23.093 9.079 1.00 0.00 H -HETATM 1948 O HOH A 650 12.554 0.656 4.592 1.00 0.00 O -HETATM 1949 H1 HOH A 650 12.118 0.440 5.416 1.00 0.00 H -HETATM 1950 H2 HOH A 650 11.968 0.316 3.915 1.00 0.00 H -HETATM 1951 O HOH A 651 1.188 2.374 23.847 1.00 0.00 O -HETATM 1952 H1 HOH A 651 1.073 1.456 23.602 1.00 0.00 H -HETATM 1953 H2 HOH A 651 0.880 2.422 24.752 1.00 0.00 H -HETATM 1954 O HOH A 652 14.526 12.543 4.916 1.00 0.00 O -HETATM 1955 H1 HOH A 652 15.170 11.879 5.162 1.00 0.00 H -HETATM 1956 H2 HOH A 652 13.711 12.249 5.324 1.00 0.00 H -HETATM 1957 O HOH A 653 9.063 17.006 25.830 1.00 0.00 O -HETATM 1958 H1 HOH A 653 9.742 17.275 26.448 1.00 0.00 H -HETATM 1959 H2 HOH A 653 8.293 16.842 26.376 1.00 0.00 H -HETATM 1960 O HOH A 654 26.847 21.276 2.811 1.00 0.00 O -HETATM 1961 H1 HOH A 654 26.220 20.619 2.509 1.00 0.00 H -HETATM 1962 H2 HOH A 654 27.251 20.883 3.585 1.00 0.00 H -HETATM 1963 O HOH A 655 20.046 8.570 7.052 1.00 0.00 O -HETATM 1964 H1 HOH A 655 20.663 9.070 7.586 1.00 0.00 H -HETATM 1965 H2 HOH A 655 20.426 7.693 7.003 1.00 0.00 H -HETATM 1966 O HOH A 656 19.847 26.827 20.690 1.00 0.00 O -HETATM 1967 H1 HOH A 656 20.290 26.903 21.535 1.00 0.00 H -HETATM 1968 H2 HOH A 656 19.061 26.314 20.875 1.00 0.00 H -HETATM 1969 O HOH A 657 23.916 11.117 10.796 1.00 0.00 O -HETATM 1970 H1 HOH A 657 24.637 10.547 11.066 1.00 0.00 H -HETATM 1971 H2 HOH A 657 24.345 11.868 10.387 1.00 0.00 H -HETATM 1972 O HOH A 658 17.166 17.888 2.381 1.00 0.00 O -HETATM 1973 H1 HOH A 658 17.424 17.366 1.621 1.00 0.00 H -HETATM 1974 H2 HOH A 658 16.362 17.474 2.695 1.00 0.00 H -HETATM 1975 O HOH A 659 19.415 12.030 11.685 1.00 0.00 O -HETATM 1976 H1 HOH A 659 18.899 12.026 10.879 1.00 0.00 H -HETATM 1977 H2 HOH A 659 20.150 12.613 11.496 1.00 0.00 H -HETATM 1978 O HOH A 660 18.904 21.399 9.718 1.00 0.00 O -HETATM 1979 H1 HOH A 660 18.945 20.811 10.472 1.00 0.00 H -HETATM 1980 H2 HOH A 660 18.158 21.082 9.207 1.00 0.00 H -HETATM 1981 O HOH A 661 20.958 13.981 1.107 1.00 0.00 O -HETATM 1982 H1 HOH A 661 21.289 14.414 0.320 1.00 0.00 H -HETATM 1983 H2 HOH A 661 21.545 13.237 1.237 1.00 0.00 H -HETATM 1984 O HOH A 662 3.849 28.924 21.368 1.00 0.00 O -HETATM 1985 H1 HOH A 662 3.804 28.056 21.770 1.00 0.00 H -HETATM 1986 H2 HOH A 662 2.938 29.147 21.177 1.00 0.00 H -HETATM 1987 O HOH A 663 23.183 7.390 19.121 1.00 0.00 O -HETATM 1988 H1 HOH A 663 23.563 7.820 18.354 1.00 0.00 H -HETATM 1989 H2 HOH A 663 22.612 6.714 18.758 1.00 0.00 H -HETATM 1990 O HOH A 664 29.375 4.035 17.748 1.00 0.00 O -HETATM 1991 H1 HOH A 664 29.506 4.431 16.886 1.00 0.00 H -HETATM 1992 H2 HOH A 664 30.093 4.376 18.281 1.00 0.00 H -HETATM 1993 O HOH A 665 15.604 30.477 30.290 1.00 0.00 O -HETATM 1994 H1 HOH A 665 16.559 30.496 30.221 1.00 0.00 H -HETATM 1995 H2 HOH A 665 15.323 31.331 29.962 1.00 0.00 H -HETATM 1996 O HOH A 666 28.325 8.820 22.523 1.00 0.00 O -HETATM 1997 H1 HOH A 666 28.777 8.828 21.679 1.00 0.00 H -HETATM 1998 H2 HOH A 666 28.939 8.394 23.121 1.00 0.00 H -HETATM 1999 O HOH A 667 24.806 11.842 23.206 1.00 0.00 O -HETATM 2000 H1 HOH A 667 24.268 12.429 22.675 1.00 0.00 H -HETATM 2001 H2 HOH A 667 24.472 10.967 23.010 1.00 0.00 H -HETATM 2002 O HOH A 668 21.691 0.956 0.890 1.00 0.00 O -HETATM 2003 H1 HOH A 668 22.489 0.911 1.418 1.00 0.00 H -HETATM 2004 H2 HOH A 668 21.153 0.230 1.204 1.00 0.00 H -HETATM 2005 O HOH A 669 28.264 20.706 0.578 1.00 0.00 O -HETATM 2006 H1 HOH A 669 27.661 20.900 1.296 1.00 0.00 H -HETATM 2007 H2 HOH A 669 28.282 19.750 0.531 1.00 0.00 H -HETATM 2008 O HOH A 670 7.956 13.059 14.731 1.00 0.00 O -HETATM 2009 H1 HOH A 670 7.488 13.648 14.138 1.00 0.00 H -HETATM 2010 H2 HOH A 670 7.496 13.143 15.566 1.00 0.00 H -HETATM 2011 O HOH A 671 13.760 18.473 9.772 1.00 0.00 O -HETATM 2012 H1 HOH A 671 13.194 19.177 9.456 1.00 0.00 H -HETATM 2013 H2 HOH A 671 13.173 17.891 10.255 1.00 0.00 H -HETATM 2014 O HOH A 672 25.090 19.397 1.925 1.00 0.00 O -HETATM 2015 H1 HOH A 672 24.759 19.768 1.107 1.00 0.00 H -HETATM 2016 H2 HOH A 672 24.329 19.380 2.506 1.00 0.00 H -HETATM 2017 O HOH A 673 17.321 19.633 17.693 1.00 0.00 O -HETATM 2018 H1 HOH A 673 17.132 20.146 16.907 1.00 0.00 H -HETATM 2019 H2 HOH A 673 16.656 19.908 18.325 1.00 0.00 H -HETATM 2020 O HOH A 674 16.572 25.766 23.934 1.00 0.00 O -HETATM 2021 H1 HOH A 674 17.527 25.832 23.937 1.00 0.00 H -HETATM 2022 H2 HOH A 674 16.295 26.253 24.710 1.00 0.00 H -HETATM 2023 O HOH A 675 17.560 2.387 11.336 1.00 0.00 O -HETATM 2024 H1 HOH A 675 17.971 2.391 10.472 1.00 0.00 H -HETATM 2025 H2 HOH A 675 16.748 2.881 11.218 1.00 0.00 H -HETATM 2026 O HOH A 676 1.047 25.277 7.198 1.00 0.00 O -HETATM 2027 H1 HOH A 676 1.125 25.921 6.494 1.00 0.00 H -HETATM 2028 H2 HOH A 676 0.130 25.325 7.468 1.00 0.00 H -HETATM 2029 O HOH A 677 16.601 21.127 15.412 1.00 0.00 O -HETATM 2030 H1 HOH A 677 16.463 22.018 15.732 1.00 0.00 H -HETATM 2031 H2 HOH A 677 15.966 21.025 14.703 1.00 0.00 H -HETATM 2032 O HOH A 678 9.304 1.430 9.603 1.00 0.00 O -HETATM 2033 H1 HOH A 678 8.805 1.584 10.405 1.00 0.00 H -HETATM 2034 H2 HOH A 678 9.285 0.480 9.486 1.00 0.00 H -HETATM 2035 O HOH A 679 3.117 17.857 14.564 1.00 0.00 O -HETATM 2036 H1 HOH A 679 2.762 17.406 13.798 1.00 0.00 H -HETATM 2037 H2 HOH A 679 3.018 18.787 14.362 1.00 0.00 H -HETATM 2038 O HOH A 680 29.572 5.668 27.637 1.00 0.00 O -HETATM 2039 H1 HOH A 680 29.962 4.822 27.861 1.00 0.00 H -HETATM 2040 H2 HOH A 680 29.330 5.583 26.715 1.00 0.00 H -HETATM 2041 O HOH A 681 0.778 10.661 8.490 1.00 0.00 O -HETATM 2042 H1 HOH A 681 0.013 10.088 8.529 1.00 0.00 H -HETATM 2043 H2 HOH A 681 1.457 10.129 8.076 1.00 0.00 H -HETATM 2044 O HOH A 682 20.798 14.847 3.936 1.00 0.00 O -HETATM 2045 H1 HOH A 682 20.628 14.545 3.044 1.00 0.00 H -HETATM 2046 H2 HOH A 682 20.031 14.565 4.435 1.00 0.00 H -HETATM 2047 O HOH A 683 25.511 4.623 3.147 1.00 0.00 O -HETATM 2048 H1 HOH A 683 26.251 5.198 3.342 1.00 0.00 H -HETATM 2049 H2 HOH A 683 25.104 4.459 3.998 1.00 0.00 H -HETATM 2050 O HOH A 684 18.237 25.358 15.607 1.00 0.00 O -HETATM 2051 H1 HOH A 684 19.058 24.867 15.621 1.00 0.00 H -HETATM 2052 H2 HOH A 684 18.389 26.062 14.977 1.00 0.00 H -HETATM 2053 O HOH A 685 5.295 22.763 22.202 1.00 0.00 O -HETATM 2054 H1 HOH A 685 5.941 22.481 21.555 1.00 0.00 H -HETATM 2055 H2 HOH A 685 5.219 22.023 22.804 1.00 0.00 H -HETATM 2056 O HOH A 686 3.677 4.522 30.092 1.00 0.00 O -HETATM 2057 H1 HOH A 686 4.509 4.956 30.278 1.00 0.00 H -HETATM 2058 H2 HOH A 686 3.564 4.616 29.146 1.00 0.00 H -HETATM 2059 O HOH A 687 11.910 8.038 0.300 1.00 0.00 O -HETATM 2060 H1 HOH A 687 12.302 8.243 -0.549 1.00 0.00 H -HETATM 2061 H2 HOH A 687 12.656 7.841 0.868 1.00 0.00 H -HETATM 2062 O HOH A 688 22.790 22.547 3.785 1.00 0.00 O -HETATM 2063 H1 HOH A 688 22.785 21.877 4.468 1.00 0.00 H -HETATM 2064 H2 HOH A 688 22.976 23.362 4.250 1.00 0.00 H -HETATM 2065 O HOH A 689 4.835 4.658 19.591 1.00 0.00 O -HETATM 2066 H1 HOH A 689 4.721 3.762 19.908 1.00 0.00 H -HETATM 2067 H2 HOH A 689 4.633 5.208 20.349 1.00 0.00 H -HETATM 2068 O HOH A 690 18.263 29.876 7.103 1.00 0.00 O -HETATM 2069 H1 HOH A 690 17.732 30.666 7.198 1.00 0.00 H -HETATM 2070 H2 HOH A 690 17.663 29.226 6.736 1.00 0.00 H -HETATM 2071 O HOH A 691 11.986 11.823 5.775 1.00 0.00 O -HETATM 2072 H1 HOH A 691 11.528 11.134 5.293 1.00 0.00 H -HETATM 2073 H2 HOH A 691 11.979 11.524 6.685 1.00 0.00 H -HETATM 2074 O HOH A 692 18.289 20.270 2.051 1.00 0.00 O -HETATM 2075 H1 HOH A 692 17.765 19.471 2.113 1.00 0.00 H -HETATM 2076 H2 HOH A 692 17.644 20.973 1.965 1.00 0.00 H -HETATM 2077 O HOH A 693 22.866 11.322 29.204 1.00 0.00 O -HETATM 2078 H1 HOH A 693 23.437 11.230 28.442 1.00 0.00 H -HETATM 2079 H2 HOH A 693 21.980 11.291 28.845 1.00 0.00 H -HETATM 2080 O HOH A 694 17.739 6.997 13.545 1.00 0.00 O -HETATM 2081 H1 HOH A 694 17.504 6.069 13.545 1.00 0.00 H -HETATM 2082 H2 HOH A 694 17.624 7.274 14.454 1.00 0.00 H -HETATM 2083 O HOH A 695 24.099 24.184 30.552 1.00 0.00 O -HETATM 2084 H1 HOH A 695 23.166 24.043 30.388 1.00 0.00 H -HETATM 2085 H2 HOH A 695 24.290 23.649 31.322 1.00 0.00 H -HETATM 2086 O HOH A 696 4.910 25.798 5.624 1.00 0.00 O -HETATM 2087 H1 HOH A 696 4.363 26.245 6.270 1.00 0.00 H -HETATM 2088 H2 HOH A 696 5.219 26.496 5.047 1.00 0.00 H -HETATM 2089 O HOH A 697 7.273 13.253 25.317 1.00 0.00 O -HETATM 2090 H1 HOH A 697 7.065 12.420 25.740 1.00 0.00 H -HETATM 2091 H2 HOH A 697 8.158 13.135 24.975 1.00 0.00 H -HETATM 2092 O HOH A 698 25.947 6.222 9.621 1.00 0.00 O -HETATM 2093 H1 HOH A 698 25.998 5.409 9.120 1.00 0.00 H -HETATM 2094 H2 HOH A 698 26.266 6.895 9.020 1.00 0.00 H -HETATM 2095 O HOH A 699 13.459 8.218 7.267 1.00 0.00 O -HETATM 2096 H1 HOH A 699 14.353 8.493 7.470 1.00 0.00 H -HETATM 2097 H2 HOH A 699 12.996 8.270 8.103 1.00 0.00 H -HETATM 2098 O HOH A 700 29.814 25.380 26.557 1.00 0.00 O -HETATM 2099 H1 HOH A 700 29.278 25.869 25.933 1.00 0.00 H -HETATM 2100 H2 HOH A 700 29.772 24.474 26.250 1.00 0.00 H -HETATM 2101 O HOH A 701 20.711 10.393 25.279 1.00 0.00 O -HETATM 2102 H1 HOH A 701 20.427 10.628 26.162 1.00 0.00 H -HETATM 2103 H2 HOH A 701 21.656 10.258 25.359 1.00 0.00 H -HETATM 2104 O HOH A 702 22.903 21.004 27.040 1.00 0.00 O -HETATM 2105 H1 HOH A 702 22.442 20.869 27.868 1.00 0.00 H -HETATM 2106 H2 HOH A 702 22.604 20.288 26.479 1.00 0.00 H -HETATM 2107 O HOH A 703 21.244 24.869 19.552 1.00 0.00 O -HETATM 2108 H1 HOH A 703 20.640 25.610 19.600 1.00 0.00 H -HETATM 2109 H2 HOH A 703 20.706 24.107 19.766 1.00 0.00 H -HETATM 2110 O HOH A 704 7.931 12.802 7.589 1.00 0.00 O -HETATM 2111 H1 HOH A 704 8.234 12.401 6.774 1.00 0.00 H -HETATM 2112 H2 HOH A 704 8.127 12.152 8.263 1.00 0.00 H -HETATM 2113 O HOH A 705 9.692 22.273 6.092 1.00 0.00 O -HETATM 2114 H1 HOH A 705 8.862 22.484 5.665 1.00 0.00 H -HETATM 2115 H2 HOH A 705 9.450 21.690 6.812 1.00 0.00 H -HETATM 2116 O HOH A 706 25.975 27.508 1.625 1.00 0.00 O -HETATM 2117 H1 HOH A 706 26.684 28.011 2.025 1.00 0.00 H -HETATM 2118 H2 HOH A 706 26.317 27.250 0.769 1.00 0.00 H -HETATM 2119 O HOH A 707 5.703 14.595 30.247 1.00 0.00 O -HETATM 2120 H1 HOH A 707 5.765 15.287 29.589 1.00 0.00 H -HETATM 2121 H2 HOH A 707 6.579 14.550 30.631 1.00 0.00 H -HETATM 2122 O HOH A 708 9.853 19.813 15.389 1.00 0.00 O -HETATM 2123 H1 HOH A 708 9.513 19.892 16.281 1.00 0.00 H -HETATM 2124 H2 HOH A 708 10.640 20.358 15.384 1.00 0.00 H -HETATM 2125 O HOH A 709 2.395 19.356 4.187 1.00 0.00 O -HETATM 2126 H1 HOH A 709 2.707 18.815 4.913 1.00 0.00 H -HETATM 2127 H2 HOH A 709 3.099 19.316 3.539 1.00 0.00 H -HETATM 2128 O HOH A 710 20.148 23.552 14.908 1.00 0.00 O -HETATM 2129 H1 HOH A 710 20.343 22.781 15.440 1.00 0.00 H -HETATM 2130 H2 HOH A 710 20.102 23.220 14.012 1.00 0.00 H -HETATM 2131 O HOH A 711 19.169 8.193 24.754 1.00 0.00 O -HETATM 2132 H1 HOH A 711 19.695 8.980 24.895 1.00 0.00 H -HETATM 2133 H2 HOH A 711 19.629 7.507 25.238 1.00 0.00 H -HETATM 2134 O HOH A 712 31.044 20.306 0.884 1.00 0.00 O -HETATM 2135 H1 HOH A 712 31.331 21.055 1.405 1.00 0.00 H -HETATM 2136 H2 HOH A 712 30.096 20.416 0.806 1.00 0.00 H -HETATM 2137 O HOH A 713 5.552 13.922 7.252 1.00 0.00 O -HETATM 2138 H1 HOH A 713 5.410 14.302 8.119 1.00 0.00 H -HETATM 2139 H2 HOH A 713 6.463 13.628 7.266 1.00 0.00 H -HETATM 2140 O HOH A 714 4.289 21.313 11.636 1.00 0.00 O -HETATM 2141 H1 HOH A 714 3.618 20.668 11.410 1.00 0.00 H -HETATM 2142 H2 HOH A 714 3.853 22.158 11.534 1.00 0.00 H -HETATM 2143 O HOH A 715 29.565 28.864 24.921 1.00 0.00 O -HETATM 2144 H1 HOH A 715 28.930 28.148 24.892 1.00 0.00 H -HETATM 2145 H2 HOH A 715 30.417 28.430 24.893 1.00 0.00 H -HETATM 2146 O HOH A 716 25.177 11.101 27.298 1.00 0.00 O -HETATM 2147 H1 HOH A 716 25.899 10.476 27.353 1.00 0.00 H -HETATM 2148 H2 HOH A 716 25.452 11.834 27.849 1.00 0.00 H -HETATM 2149 O HOH A 717 26.895 5.566 12.137 1.00 0.00 O -HETATM 2150 H1 HOH A 717 26.567 5.927 11.314 1.00 0.00 H -HETATM 2151 H2 HOH A 717 27.768 5.236 11.924 1.00 0.00 H -HETATM 2152 O HOH A 718 26.700 6.745 18.293 1.00 0.00 O -HETATM 2153 H1 HOH A 718 26.373 7.539 18.716 1.00 0.00 H -HETATM 2154 H2 HOH A 718 27.627 6.923 18.133 1.00 0.00 H -HETATM 2155 O HOH A 719 11.248 10.332 14.580 1.00 0.00 O -HETATM 2156 H1 HOH A 719 11.057 11.246 14.790 1.00 0.00 H -HETATM 2157 H2 HOH A 719 10.904 10.211 13.696 1.00 0.00 H -HETATM 2158 O HOH A 720 23.743 26.019 19.628 1.00 0.00 O -HETATM 2159 H1 HOH A 720 23.627 26.705 18.970 1.00 0.00 H -HETATM 2160 H2 HOH A 720 22.934 25.509 19.588 1.00 0.00 H -HETATM 2161 O HOH A 721 23.822 11.905 4.452 1.00 0.00 O -HETATM 2162 H1 HOH A 721 22.982 11.454 4.366 1.00 0.00 H -HETATM 2163 H2 HOH A 721 23.629 12.672 4.991 1.00 0.00 H -HETATM 2164 O HOH A 722 3.788 11.908 6.013 1.00 0.00 O -HETATM 2165 H1 HOH A 722 3.019 12.377 5.689 1.00 0.00 H -HETATM 2166 H2 HOH A 722 4.361 12.594 6.354 1.00 0.00 H -HETATM 2167 O HOH A 723 18.381 13.872 0.496 1.00 0.00 O -HETATM 2168 H1 HOH A 723 19.328 13.760 0.584 1.00 0.00 H -HETATM 2169 H2 HOH A 723 18.041 13.737 1.380 1.00 0.00 H -HETATM 2170 O HOH A 724 20.249 3.166 21.132 1.00 0.00 O -HETATM 2171 H1 HOH A 724 20.911 3.576 20.575 1.00 0.00 H -HETATM 2172 H2 HOH A 724 19.925 2.428 20.616 1.00 0.00 H -HETATM 2173 O HOH A 725 5.183 10.240 4.398 1.00 0.00 O -HETATM 2174 H1 HOH A 725 4.589 10.753 4.946 1.00 0.00 H -HETATM 2175 H2 HOH A 725 5.838 9.900 5.008 1.00 0.00 H -HETATM 2176 O HOH A 726 21.617 29.886 21.964 1.00 0.00 O -HETATM 2177 H1 HOH A 726 22.413 30.378 22.167 1.00 0.00 H -HETATM 2178 H2 HOH A 726 21.505 29.993 21.019 1.00 0.00 H -HETATM 2179 O HOH A 727 8.792 25.616 24.723 1.00 0.00 O -HETATM 2180 H1 HOH A 727 8.765 25.079 25.515 1.00 0.00 H -HETATM 2181 H2 HOH A 727 7.941 26.054 24.701 1.00 0.00 H -HETATM 2182 O HOH A 728 8.730 9.489 16.741 1.00 0.00 O -HETATM 2183 H1 HOH A 728 8.854 10.307 17.223 1.00 0.00 H -HETATM 2184 H2 HOH A 728 8.473 9.766 15.862 1.00 0.00 H -HETATM 2185 O HOH A 729 7.792 15.151 11.224 1.00 0.00 O -HETATM 2186 H1 HOH A 729 8.164 16.028 11.127 1.00 0.00 H -HETATM 2187 H2 HOH A 729 8.526 14.560 11.059 1.00 0.00 H -HETATM 2188 O HOH A 730 23.443 8.071 13.510 1.00 0.00 O -HETATM 2189 H1 HOH A 730 23.581 7.852 12.589 1.00 0.00 H -HETATM 2190 H2 HOH A 730 23.232 9.005 13.506 1.00 0.00 H -HETATM 2191 O HOH A 731 21.511 27.894 1.453 1.00 0.00 O -HETATM 2192 H1 HOH A 731 21.429 27.512 0.580 1.00 0.00 H -HETATM 2193 H2 HOH A 731 21.577 27.141 2.040 1.00 0.00 H -HETATM 2194 O HOH A 732 30.339 17.396 9.293 1.00 0.00 O -HETATM 2195 H1 HOH A 732 30.923 16.637 9.323 1.00 0.00 H -HETATM 2196 H2 HOH A 732 30.192 17.621 10.212 1.00 0.00 H -HETATM 2197 O HOH A 733 0.212 13.558 2.751 1.00 0.00 O -HETATM 2198 H1 HOH A 733 0.191 12.779 2.195 1.00 0.00 H -HETATM 2199 H2 HOH A 733 0.124 14.291 2.141 1.00 0.00 H -HETATM 2200 O HOH A 734 27.963 2.764 10.335 1.00 0.00 O -HETATM 2201 H1 HOH A 734 27.657 2.218 11.059 1.00 0.00 H -HETATM 2202 H2 HOH A 734 28.601 3.355 10.734 1.00 0.00 H -HETATM 2203 O HOH A 735 6.037 5.792 30.313 1.00 0.00 O -HETATM 2204 H1 HOH A 735 6.673 5.986 29.625 1.00 0.00 H -HETATM 2205 H2 HOH A 735 6.142 6.504 30.945 1.00 0.00 H -HETATM 2206 O HOH A 736 16.858 1.126 15.490 1.00 0.00 O -HETATM 2207 H1 HOH A 736 17.450 0.996 14.749 1.00 0.00 H -HETATM 2208 H2 HOH A 736 15.990 1.202 15.093 1.00 0.00 H -HETATM 2209 O HOH A 737 24.665 17.014 10.368 1.00 0.00 O -HETATM 2210 H1 HOH A 737 24.047 17.565 10.848 1.00 0.00 H -HETATM 2211 H2 HOH A 737 24.784 17.461 9.530 1.00 0.00 H -HETATM 2212 O HOH A 738 21.275 17.802 16.195 1.00 0.00 O -HETATM 2213 H1 HOH A 738 20.605 18.417 16.492 1.00 0.00 H -HETATM 2214 H2 HOH A 738 22.073 18.327 16.136 1.00 0.00 H -HETATM 2215 O HOH A 739 2.940 0.807 12.377 1.00 0.00 O -HETATM 2216 H1 HOH A 739 2.757 1.115 11.490 1.00 0.00 H -HETATM 2217 H2 HOH A 739 2.306 0.105 12.523 1.00 0.00 H -HETATM 2218 O HOH A 740 0.899 11.250 1.298 1.00 0.00 O -HETATM 2219 H1 HOH A 740 1.815 11.286 1.021 1.00 0.00 H -HETATM 2220 H2 HOH A 740 0.411 11.074 0.494 1.00 0.00 H -HETATM 2221 O HOH A 741 13.648 4.397 -0.292 1.00 0.00 O -HETATM 2222 H1 HOH A 741 13.254 4.529 0.570 1.00 0.00 H -HETATM 2223 H2 HOH A 741 14.506 4.816 -0.230 1.00 0.00 H -HETATM 2224 O HOH A 742 3.419 10.942 31.008 1.00 0.00 O -HETATM 2225 H1 HOH A 742 4.098 11.296 30.434 1.00 0.00 H -HETATM 2226 H2 HOH A 742 3.398 10.007 30.807 1.00 0.00 H -HETATM 2227 O HOH A 743 8.026 28.144 3.419 1.00 0.00 O -HETATM 2228 H1 HOH A 743 8.579 28.529 2.738 1.00 0.00 H -HETATM 2229 H2 HOH A 743 8.618 28.005 4.158 1.00 0.00 H -HETATM 2230 O HOH A 744 0.939 25.839 18.795 1.00 0.00 O -HETATM 2231 H1 HOH A 744 0.213 25.455 18.303 1.00 0.00 H -HETATM 2232 H2 HOH A 744 1.593 25.142 18.843 1.00 0.00 H -HETATM 2233 O HOH A 745 18.019 14.538 20.772 1.00 0.00 O -HETATM 2234 H1 HOH A 745 17.978 14.327 19.839 1.00 0.00 H -HETATM 2235 H2 HOH A 745 18.170 13.696 21.202 1.00 0.00 H -HETATM 2236 O HOH A 746 29.265 28.468 6.918 1.00 0.00 O -HETATM 2237 H1 HOH A 746 28.310 28.505 6.961 1.00 0.00 H -HETATM 2238 H2 HOH A 746 29.475 27.543 7.044 1.00 0.00 H -HETATM 2239 O HOH A 747 5.644 26.993 13.615 1.00 0.00 O -HETATM 2240 H1 HOH A 747 5.523 27.833 14.057 1.00 0.00 H -HETATM 2241 H2 HOH A 747 6.283 27.174 12.926 1.00 0.00 H -HETATM 2242 O HOH A 748 10.858 9.315 23.739 1.00 0.00 O -HETATM 2243 H1 HOH A 748 11.134 8.521 23.280 1.00 0.00 H -HETATM 2244 H2 HOH A 748 10.498 9.876 23.052 1.00 0.00 H -HETATM 2245 O HOH A 749 22.292 23.425 26.012 1.00 0.00 O -HETATM 2246 H1 HOH A 749 22.510 22.571 26.387 1.00 0.00 H -HETATM 2247 H2 HOH A 749 21.347 23.509 26.139 1.00 0.00 H -HETATM 2248 O HOH A 750 30.075 24.382 0.508 1.00 0.00 O -HETATM 2249 H1 HOH A 750 29.456 23.861 -0.004 1.00 0.00 H -HETATM 2250 H2 HOH A 750 30.550 24.898 -0.143 1.00 0.00 H -HETATM 2251 O HOH A 751 22.487 1.274 7.656 1.00 0.00 O -HETATM 2252 H1 HOH A 751 23.428 1.439 7.712 1.00 0.00 H -HETATM 2253 H2 HOH A 751 22.420 0.357 7.389 1.00 0.00 H -HETATM 2254 O HOH A 752 18.504 6.844 3.952 1.00 0.00 O -HETATM 2255 H1 HOH A 752 19.451 6.984 3.926 1.00 0.00 H -HETATM 2256 H2 HOH A 752 18.398 5.995 4.381 1.00 0.00 H -HETATM 2257 O HOH A 753 19.670 11.124 3.023 1.00 0.00 O -HETATM 2258 H1 HOH A 753 19.025 11.831 3.003 1.00 0.00 H -HETATM 2259 H2 HOH A 753 19.870 10.956 2.102 1.00 0.00 H -HETATM 2260 O HOH A 754 29.278 13.121 16.403 1.00 0.00 O -HETATM 2261 H1 HOH A 754 29.339 12.941 17.342 1.00 0.00 H -HETATM 2262 H2 HOH A 754 29.056 12.277 16.011 1.00 0.00 H -HETATM 2263 O HOH A 755 7.393 21.540 20.910 1.00 0.00 O -HETATM 2264 H1 HOH A 755 7.583 20.646 20.627 1.00 0.00 H -HETATM 2265 H2 HOH A 755 7.821 22.094 20.257 1.00 0.00 H -HETATM 2266 O HOH A 756 5.912 8.119 18.751 1.00 0.00 O -HETATM 2267 H1 HOH A 756 5.761 9.062 18.689 1.00 0.00 H -HETATM 2268 H2 HOH A 756 6.423 8.010 19.554 1.00 0.00 H -HETATM 2269 O HOH A 757 12.853 8.824 4.791 1.00 0.00 O -HETATM 2270 H1 HOH A 757 13.026 8.605 5.706 1.00 0.00 H -HETATM 2271 H2 HOH A 757 13.666 9.223 4.481 1.00 0.00 H -HETATM 2272 O HOH A 758 22.466 21.555 12.437 1.00 0.00 O -HETATM 2273 H1 HOH A 758 21.609 21.960 12.301 1.00 0.00 H -HETATM 2274 H2 HOH A 758 22.714 21.812 13.325 1.00 0.00 H -HETATM 2275 O HOH A 759 27.325 2.381 18.023 1.00 0.00 O -HETATM 2276 H1 HOH A 759 27.959 3.095 17.956 1.00 0.00 H -HETATM 2277 H2 HOH A 759 26.992 2.272 17.132 1.00 0.00 H -HETATM 2278 O HOH A 760 24.024 15.923 1.911 1.00 0.00 O -HETATM 2279 H1 HOH A 760 24.540 15.117 1.942 1.00 0.00 H -HETATM 2280 H2 HOH A 760 23.965 16.134 0.979 1.00 0.00 H -HETATM 2281 O HOH A 761 8.354 3.002 26.869 1.00 0.00 O -HETATM 2282 H1 HOH A 761 8.461 3.460 26.035 1.00 0.00 H -HETATM 2283 H2 HOH A 761 9.238 2.717 27.102 1.00 0.00 H -HETATM 2284 O HOH A 762 5.815 10.881 18.726 1.00 0.00 O -HETATM 2285 H1 HOH A 762 5.471 11.248 17.912 1.00 0.00 H -HETATM 2286 H2 HOH A 762 6.109 11.643 19.227 1.00 0.00 H -HETATM 2287 O HOH A 763 1.571 11.829 17.414 1.00 0.00 O -HETATM 2288 H1 HOH A 763 1.046 12.371 16.825 1.00 0.00 H -HETATM 2289 H2 HOH A 763 1.985 12.455 18.009 1.00 0.00 H -HETATM 2290 O HOH A 764 7.865 27.853 7.559 1.00 0.00 O -HETATM 2291 H1 HOH A 764 7.297 27.260 8.052 1.00 0.00 H -HETATM 2292 H2 HOH A 764 8.478 27.276 7.104 1.00 0.00 H -HETATM 2293 O HOH A 765 17.431 26.707 17.905 1.00 0.00 O -HETATM 2294 H1 HOH A 765 17.728 26.054 17.272 1.00 0.00 H -HETATM 2295 H2 HOH A 765 18.168 27.312 17.991 1.00 0.00 H -HETATM 2296 O HOH A 766 3.841 5.069 22.150 1.00 0.00 O -HETATM 2297 H1 HOH A 766 4.283 5.615 22.801 1.00 0.00 H -HETATM 2298 H2 HOH A 766 3.735 4.220 22.581 1.00 0.00 H -HETATM 2299 O HOH A 767 15.442 1.111 19.895 1.00 0.00 O -HETATM 2300 H1 HOH A 767 16.091 0.409 19.848 1.00 0.00 H -HETATM 2301 H2 HOH A 767 15.152 1.110 20.807 1.00 0.00 H -HETATM 2302 O HOH A 768 19.246 22.848 5.422 1.00 0.00 O -HETATM 2303 H1 HOH A 768 19.002 23.410 4.687 1.00 0.00 H -HETATM 2304 H2 HOH A 768 19.606 22.060 5.013 1.00 0.00 H -HETATM 2305 O HOH A 769 17.549 12.519 9.529 1.00 0.00 O -HETATM 2306 H1 HOH A 769 16.932 11.870 9.867 1.00 0.00 H -HETATM 2307 H2 HOH A 769 17.208 13.358 9.838 1.00 0.00 H -HETATM 2308 O HOH A 770 2.649 24.598 14.241 1.00 0.00 O -HETATM 2309 H1 HOH A 770 3.253 25.204 14.671 1.00 0.00 H -HETATM 2310 H2 HOH A 770 2.449 23.943 14.911 1.00 0.00 H -HETATM 2311 O HOH A 771 11.514 30.748 7.036 1.00 0.00 O -HETATM 2312 H1 HOH A 771 12.080 31.128 7.708 1.00 0.00 H -HETATM 2313 H2 HOH A 771 11.384 29.843 7.316 1.00 0.00 H -HETATM 2314 O HOH A 772 9.796 6.535 1.043 1.00 0.00 O -HETATM 2315 H1 HOH A 772 9.850 5.741 0.511 1.00 0.00 H -HETATM 2316 H2 HOH A 772 10.571 7.041 0.798 1.00 0.00 H -HETATM 2317 O HOH A 773 16.860 5.202 24.238 1.00 0.00 O -HETATM 2318 H1 HOH A 773 17.675 5.506 24.637 1.00 0.00 H -HETATM 2319 H2 HOH A 773 17.122 4.868 23.380 1.00 0.00 H -HETATM 2320 O HOH A 774 11.579 27.317 20.763 1.00 0.00 O -HETATM 2321 H1 HOH A 774 10.783 27.094 21.246 1.00 0.00 H -HETATM 2322 H2 HOH A 774 11.375 28.148 20.335 1.00 0.00 H -HETATM 2323 O HOH A 775 14.299 26.198 11.336 1.00 0.00 O -HETATM 2324 H1 HOH A 775 13.452 26.286 11.774 1.00 0.00 H -HETATM 2325 H2 HOH A 775 14.924 26.060 12.048 1.00 0.00 H -HETATM 2326 O HOH A 776 13.431 22.404 30.168 1.00 0.00 O -HETATM 2327 H1 HOH A 776 13.696 23.125 29.596 1.00 0.00 H -HETATM 2328 H2 HOH A 776 12.724 22.767 30.701 1.00 0.00 H -HETATM 2329 O HOH A 777 9.805 21.319 10.746 1.00 0.00 O -HETATM 2330 H1 HOH A 777 9.677 22.258 10.884 1.00 0.00 H -HETATM 2331 H2 HOH A 777 9.429 21.150 9.882 1.00 0.00 H -HETATM 2332 O HOH A 778 21.409 6.212 7.212 1.00 0.00 O -HETATM 2333 H1 HOH A 778 21.539 6.214 8.160 1.00 0.00 H -HETATM 2334 H2 HOH A 778 21.866 5.429 6.908 1.00 0.00 H -HETATM 2335 O HOH A 779 15.810 10.684 10.220 1.00 0.00 O -HETATM 2336 H1 HOH A 779 15.555 9.986 9.617 1.00 0.00 H -HETATM 2337 H2 HOH A 779 16.285 10.235 10.920 1.00 0.00 H -HETATM 2338 O HOH A 780 5.458 9.212 15.198 1.00 0.00 O -HETATM 2339 H1 HOH A 780 5.140 9.921 15.757 1.00 0.00 H -HETATM 2340 H2 HOH A 780 6.369 9.442 15.015 1.00 0.00 H -HETATM 2341 O HOH A 781 14.542 25.479 0.184 1.00 0.00 O -HETATM 2342 H1 HOH A 781 15.022 26.286 0.002 1.00 0.00 H -HETATM 2343 H2 HOH A 781 14.135 25.628 1.037 1.00 0.00 H -HETATM 2344 O HOH A 782 0.546 4.521 2.479 1.00 0.00 O -HETATM 2345 H1 HOH A 782 0.261 5.423 2.624 1.00 0.00 H -HETATM 2346 H2 HOH A 782 1.280 4.401 3.082 1.00 0.00 H -HETATM 2347 O HOH A 783 10.902 20.778 3.313 1.00 0.00 O -HETATM 2348 H1 HOH A 783 10.460 20.125 3.856 1.00 0.00 H -HETATM 2349 H2 HOH A 783 10.808 21.597 3.800 1.00 0.00 H -HETATM 2350 O HOH A 784 23.967 8.876 6.825 1.00 0.00 O -HETATM 2351 H1 HOH A 784 23.169 9.058 7.322 1.00 0.00 H -HETATM 2352 H2 HOH A 784 24.489 9.674 6.909 1.00 0.00 H -HETATM 2353 O HOH A 785 14.794 20.145 0.727 1.00 0.00 O -HETATM 2354 H1 HOH A 785 15.048 19.355 0.249 1.00 0.00 H -HETATM 2355 H2 HOH A 785 14.221 20.617 0.124 1.00 0.00 H -HETATM 2356 O HOH A 786 3.243 23.753 10.985 1.00 0.00 O -HETATM 2357 H1 HOH A 786 3.018 23.663 10.059 1.00 0.00 H -HETATM 2358 H2 HOH A 786 2.466 24.146 11.384 1.00 0.00 H -HETATM 2359 O HOH A 787 17.059 15.409 10.021 1.00 0.00 O -HETATM 2360 H1 HOH A 787 16.542 16.045 9.526 1.00 0.00 H -HETATM 2361 H2 HOH A 787 16.746 15.494 10.921 1.00 0.00 H -HETATM 2362 O HOH A 788 19.978 20.106 18.439 1.00 0.00 O -HETATM 2363 H1 HOH A 788 20.016 20.051 19.394 1.00 0.00 H -HETATM 2364 H2 HOH A 788 19.168 19.652 18.204 1.00 0.00 H -HETATM 2365 O HOH A 789 27.389 14.048 12.754 1.00 0.00 O -HETATM 2366 H1 HOH A 789 27.856 14.615 13.368 1.00 0.00 H -HETATM 2367 H2 HOH A 789 27.195 14.613 12.006 1.00 0.00 H -HETATM 2368 O HOH A 790 0.763 7.544 27.813 1.00 0.00 O -HETATM 2369 H1 HOH A 790 0.112 6.847 27.730 1.00 0.00 H -HETATM 2370 H2 HOH A 790 0.904 7.630 28.756 1.00 0.00 H -HETATM 2371 O HOH A 791 11.295 21.781 19.117 1.00 0.00 O -HETATM 2372 H1 HOH A 791 11.212 22.549 19.683 1.00 0.00 H -HETATM 2373 H2 HOH A 791 11.732 22.108 18.331 1.00 0.00 H -HETATM 2374 O HOH A 792 13.880 19.212 14.511 1.00 0.00 O -HETATM 2375 H1 HOH A 792 13.600 19.619 15.331 1.00 0.00 H -HETATM 2376 H2 HOH A 792 14.328 19.913 14.036 1.00 0.00 H -HETATM 2377 O HOH A 793 0.167 17.221 21.809 1.00 0.00 O -HETATM 2378 H1 HOH A 793 0.766 16.530 21.526 1.00 0.00 H -HETATM 2379 H2 HOH A 793 -0.661 16.769 21.972 1.00 0.00 H -HETATM 2380 O HOH A 794 10.480 29.763 29.688 1.00 0.00 O -HETATM 2381 H1 HOH A 794 10.223 29.183 28.972 1.00 0.00 H -HETATM 2382 H2 HOH A 794 11.402 29.558 29.845 1.00 0.00 H -HETATM 2383 O HOH A 795 1.307 29.388 20.850 1.00 0.00 O -HETATM 2384 H1 HOH A 795 0.942 28.522 21.035 1.00 0.00 H -HETATM 2385 H2 HOH A 795 0.973 29.608 19.981 1.00 0.00 H -HETATM 2386 O HOH A 796 29.075 14.102 7.072 1.00 0.00 O -HETATM 2387 H1 HOH A 796 29.593 13.456 6.591 1.00 0.00 H -HETATM 2388 H2 HOH A 796 28.820 14.745 6.411 1.00 0.00 H -HETATM 2389 O HOH A 797 8.433 6.313 10.467 1.00 0.00 O -HETATM 2390 H1 HOH A 797 7.587 6.100 10.861 1.00 0.00 H -HETATM 2391 H2 HOH A 797 8.439 5.833 9.639 1.00 0.00 H -HETATM 2392 O HOH A 798 4.943 8.243 28.671 1.00 0.00 O -HETATM 2393 H1 HOH A 798 4.350 7.825 28.046 1.00 0.00 H -HETATM 2394 H2 HOH A 798 4.440 8.292 29.484 1.00 0.00 H -HETATM 2395 O HOH A 799 26.811 3.988 8.235 1.00 0.00 O -HETATM 2396 H1 HOH A 799 27.325 3.518 8.892 1.00 0.00 H -HETATM 2397 H2 HOH A 799 27.448 4.241 7.567 1.00 0.00 H -HETATM 2398 O HOH A 800 8.489 13.664 3.704 1.00 0.00 O -HETATM 2399 H1 HOH A 800 8.255 12.870 4.185 1.00 0.00 H -HETATM 2400 H2 HOH A 800 9.388 13.851 3.973 1.00 0.00 H -HETATM 2401 O HOH A 801 2.903 0.675 2.264 1.00 0.00 O -HETATM 2402 H1 HOH A 801 3.648 1.177 2.596 1.00 0.00 H -HETATM 2403 H2 HOH A 801 2.700 1.078 1.419 1.00 0.00 H -HETATM 2404 O HOH A 802 16.842 1.430 6.953 1.00 0.00 O -HETATM 2405 H1 HOH A 802 16.076 1.900 7.284 1.00 0.00 H -HETATM 2406 H2 HOH A 802 17.010 1.818 6.095 1.00 0.00 H -HETATM 2407 O HOH A 803 21.047 23.624 2.031 1.00 0.00 O -HETATM 2408 H1 HOH A 803 21.664 23.018 2.441 1.00 0.00 H -HETATM 2409 H2 HOH A 803 21.286 24.483 2.379 1.00 0.00 H -HETATM 2410 O HOH A 804 11.009 5.283 7.527 1.00 0.00 O -HETATM 2411 H1 HOH A 804 10.863 4.612 8.193 1.00 0.00 H -HETATM 2412 H2 HOH A 804 10.130 5.565 7.274 1.00 0.00 H -HETATM 2413 O HOH A 805 28.163 12.648 19.111 1.00 0.00 O -HETATM 2414 H1 HOH A 805 27.264 12.402 18.893 1.00 0.00 H -HETATM 2415 H2 HOH A 805 28.511 11.891 19.583 1.00 0.00 H -HETATM 2416 O HOH A 806 0.484 29.776 18.357 1.00 0.00 O -HETATM 2417 H1 HOH A 806 0.073 30.617 18.554 1.00 0.00 H -HETATM 2418 H2 HOH A 806 -0.065 29.396 17.671 1.00 0.00 H -HETATM 2419 O HOH A 807 19.992 20.803 3.972 1.00 0.00 O -HETATM 2420 H1 HOH A 807 20.857 20.463 3.745 1.00 0.00 H -HETATM 2421 H2 HOH A 807 19.472 20.685 3.177 1.00 0.00 H -HETATM 2422 O HOH A 808 20.239 9.623 12.303 1.00 0.00 O -HETATM 2423 H1 HOH A 808 19.986 10.545 12.330 1.00 0.00 H -HETATM 2424 H2 HOH A 808 21.175 9.624 12.504 1.00 0.00 H -HETATM 2425 O HOH A 809 27.475 18.761 24.358 1.00 0.00 O -HETATM 2426 H1 HOH A 809 27.333 19.582 23.886 1.00 0.00 H -HETATM 2427 H2 HOH A 809 27.010 18.103 23.842 1.00 0.00 H -HETATM 2428 O HOH A 810 2.056 27.301 0.691 1.00 0.00 O -HETATM 2429 H1 HOH A 810 1.315 27.563 0.145 1.00 0.00 H -HETATM 2430 H2 HOH A 810 2.590 26.748 0.121 1.00 0.00 H -HETATM 2431 O HOH A 811 2.595 23.022 21.547 1.00 0.00 O -HETATM 2432 H1 HOH A 811 3.483 22.913 21.886 1.00 0.00 H -HETATM 2433 H2 HOH A 811 2.116 23.445 22.259 1.00 0.00 H -HETATM 2434 O HOH A 812 0.560 1.929 26.657 1.00 0.00 O -HETATM 2435 H1 HOH A 812 -0.146 1.312 26.468 1.00 0.00 H -HETATM 2436 H2 HOH A 812 0.153 2.601 27.204 1.00 0.00 H -HETATM 2437 O HOH A 813 2.707 19.431 10.837 1.00 0.00 O -HETATM 2438 H1 HOH A 813 2.361 18.710 11.362 1.00 0.00 H -HETATM 2439 H2 HOH A 813 2.266 19.346 9.992 1.00 0.00 H -HETATM 2440 O HOH A 814 25.968 10.925 7.212 1.00 0.00 O -HETATM 2441 H1 HOH A 814 26.481 10.618 7.960 1.00 0.00 H -HETATM 2442 H2 HOH A 814 26.200 11.850 7.126 1.00 0.00 H -HETATM 2443 O HOH A 815 0.230 20.072 12.979 1.00 0.00 O -HETATM 2444 H1 HOH A 815 -0.230 20.119 13.817 1.00 0.00 H -HETATM 2445 H2 HOH A 815 1.128 20.331 13.184 1.00 0.00 H -HETATM 2446 O HOH A 816 9.049 12.051 17.800 1.00 0.00 O -HETATM 2447 H1 HOH A 816 8.370 12.487 18.314 1.00 0.00 H -HETATM 2448 H2 HOH A 816 9.718 12.722 17.667 1.00 0.00 H -HETATM 2449 O HOH A 817 11.395 23.483 1.305 1.00 0.00 O -HETATM 2450 H1 HOH A 817 10.808 24.229 1.182 1.00 0.00 H -HETATM 2451 H2 HOH A 817 11.488 23.404 2.254 1.00 0.00 H -HETATM 2452 O HOH A 818 5.438 27.075 17.665 1.00 0.00 O -HETATM 2453 H1 HOH A 818 5.473 27.650 16.901 1.00 0.00 H -HETATM 2454 H2 HOH A 818 4.611 27.296 18.094 1.00 0.00 H -HETATM 2455 O HOH A 819 9.689 8.426 28.155 1.00 0.00 O -HETATM 2456 H1 HOH A 819 9.577 9.352 28.371 1.00 0.00 H -HETATM 2457 H2 HOH A 819 9.504 8.374 27.218 1.00 0.00 H -HETATM 2458 O HOH A 820 28.107 27.723 11.683 1.00 0.00 O -HETATM 2459 H1 HOH A 820 27.342 27.702 12.258 1.00 0.00 H -HETATM 2460 H2 HOH A 820 28.109 28.609 11.319 1.00 0.00 H -HETATM 2461 O HOH A 821 25.125 18.595 28.490 1.00 0.00 O -HETATM 2462 H1 HOH A 821 25.916 18.892 28.039 1.00 0.00 H -HETATM 2463 H2 HOH A 821 24.796 19.376 28.937 1.00 0.00 H -HETATM 2464 O HOH A 822 20.586 26.780 7.518 1.00 0.00 O -HETATM 2465 H1 HOH A 822 20.363 25.850 7.484 1.00 0.00 H -HETATM 2466 H2 HOH A 822 21.482 26.800 7.856 1.00 0.00 H -HETATM 2467 O HOH A 823 16.465 23.601 16.451 1.00 0.00 O -HETATM 2468 H1 HOH A 823 17.097 24.203 16.058 1.00 0.00 H -HETATM 2469 H2 HOH A 823 16.725 23.547 17.371 1.00 0.00 H -HETATM 2470 O HOH A 824 20.849 18.412 10.398 1.00 0.00 O -HETATM 2471 H1 HOH A 824 20.208 18.981 10.824 1.00 0.00 H -HETATM 2472 H2 HOH A 824 20.346 17.644 10.128 1.00 0.00 H -HETATM 2473 O HOH A 825 7.823 30.047 19.583 1.00 0.00 O -HETATM 2474 H1 HOH A 825 8.455 30.599 19.124 1.00 0.00 H -HETATM 2475 H2 HOH A 825 8.151 30.003 20.482 1.00 0.00 H -HETATM 2476 O HOH A 826 1.287 19.062 8.323 1.00 0.00 O -HETATM 2477 H1 HOH A 826 0.658 18.376 8.547 1.00 0.00 H -HETATM 2478 H2 HOH A 826 1.848 18.664 7.657 1.00 0.00 H -HETATM 2479 O HOH A 827 15.598 29.508 25.763 1.00 0.00 O -HETATM 2480 H1 HOH A 827 15.862 30.427 25.811 1.00 0.00 H -HETATM 2481 H2 HOH A 827 15.644 29.293 24.832 1.00 0.00 H -HETATM 2482 O HOH A 828 25.938 27.275 13.151 1.00 0.00 O -HETATM 2483 H1 HOH A 828 25.197 26.986 12.618 1.00 0.00 H -HETATM 2484 H2 HOH A 828 26.153 26.517 13.694 1.00 0.00 H -HETATM 2485 O HOH A 829 23.760 26.499 22.469 1.00 0.00 O -HETATM 2486 H1 HOH A 829 23.539 25.743 23.013 1.00 0.00 H -HETATM 2487 H2 HOH A 829 23.396 26.290 21.608 1.00 0.00 H -HETATM 2488 O HOH A 830 3.567 21.640 25.638 1.00 0.00 O -HETATM 2489 H1 HOH A 830 3.555 20.900 26.245 1.00 0.00 H -HETATM 2490 H2 HOH A 830 4.230 21.407 24.989 1.00 0.00 H -HETATM 2491 O HOH A 831 26.220 7.626 13.642 1.00 0.00 O -HETATM 2492 H1 HOH A 831 26.265 6.887 13.037 1.00 0.00 H -HETATM 2493 H2 HOH A 831 25.298 7.672 13.897 1.00 0.00 H -HETATM 2494 O HOH A 832 7.743 27.439 11.794 1.00 0.00 O -HETATM 2495 H1 HOH A 832 8.057 28.303 12.061 1.00 0.00 H -HETATM 2496 H2 HOH A 832 8.532 26.971 11.520 1.00 0.00 H -HETATM 2497 O HOH A 833 28.556 10.574 15.612 1.00 0.00 O -HETATM 2498 H1 HOH A 833 29.443 10.432 15.943 1.00 0.00 H -HETATM 2499 H2 HOH A 833 28.571 10.216 14.725 1.00 0.00 H -HETATM 2500 O HOH A 834 5.598 17.197 13.929 1.00 0.00 O -HETATM 2501 H1 HOH A 834 5.730 17.852 13.244 1.00 0.00 H -HETATM 2502 H2 HOH A 834 4.662 17.241 14.126 1.00 0.00 H -HETATM 2503 O HOH A 835 9.070 17.596 10.859 1.00 0.00 O -HETATM 2504 H1 HOH A 835 8.644 17.831 10.035 1.00 0.00 H -HETATM 2505 H2 HOH A 835 8.899 18.340 11.438 1.00 0.00 H -HETATM 2506 O HOH A 836 26.667 13.021 28.325 1.00 0.00 O -HETATM 2507 H1 HOH A 836 26.773 13.902 28.683 1.00 0.00 H -HETATM 2508 H2 HOH A 836 27.135 13.043 27.490 1.00 0.00 H -HETATM 2509 O HOH A 837 13.732 10.136 13.432 1.00 0.00 O -HETATM 2510 H1 HOH A 837 14.292 10.877 13.664 1.00 0.00 H -HETATM 2511 H2 HOH A 837 12.929 10.276 13.933 1.00 0.00 H -HETATM 2512 O HOH A 838 2.154 16.931 12.373 1.00 0.00 O -HETATM 2513 H1 HOH A 838 1.316 16.549 12.635 1.00 0.00 H -HETATM 2514 H2 HOH A 838 2.615 16.218 11.931 1.00 0.00 H -HETATM 2515 O HOH A 839 14.853 23.543 20.475 1.00 0.00 O -HETATM 2516 H1 HOH A 839 14.696 23.778 21.390 1.00 0.00 H -HETATM 2517 H2 HOH A 839 14.385 24.210 19.972 1.00 0.00 H -HETATM 2518 O HOH A 840 7.211 6.661 5.140 1.00 0.00 O -HETATM 2519 H1 HOH A 840 7.880 6.400 4.508 1.00 0.00 H -HETATM 2520 H2 HOH A 840 6.389 6.620 4.651 1.00 0.00 H -HETATM 2521 O HOH A 841 0.068 4.727 8.518 1.00 0.00 O -HETATM 2522 H1 HOH A 841 0.973 5.036 8.474 1.00 0.00 H -HETATM 2523 H2 HOH A 841 -0.374 5.359 9.085 1.00 0.00 H -HETATM 2524 O HOH A 842 24.638 20.682 22.131 1.00 0.00 O -HETATM 2525 H1 HOH A 842 24.603 21.639 22.122 1.00 0.00 H -HETATM 2526 H2 HOH A 842 24.106 20.415 21.381 1.00 0.00 H -HETATM 2527 O HOH A 843 10.486 10.058 1.397 1.00 0.00 O -HETATM 2528 H1 HOH A 843 9.563 10.053 1.142 1.00 0.00 H -HETATM 2529 H2 HOH A 843 10.832 9.231 1.062 1.00 0.00 H -HETATM 2530 O HOH A 844 23.985 1.060 2.191 1.00 0.00 O -HETATM 2531 H1 HOH A 844 24.776 1.572 2.021 1.00 0.00 H -HETATM 2532 H2 HOH A 844 24.301 0.167 2.326 1.00 0.00 H -HETATM 2533 O HOH A 845 22.755 20.522 5.577 1.00 0.00 O -HETATM 2534 H1 HOH A 845 23.622 20.344 5.942 1.00 0.00 H -HETATM 2535 H2 HOH A 845 22.156 20.405 6.315 1.00 0.00 H -HETATM 2536 O HOH A 846 10.694 19.458 29.885 1.00 0.00 O -HETATM 2537 H1 HOH A 846 10.356 20.135 30.471 1.00 0.00 H -HETATM 2538 H2 HOH A 846 10.614 18.646 30.385 1.00 0.00 H -HETATM 2539 O HOH A 847 5.740 29.312 23.670 1.00 0.00 O -HETATM 2540 H1 HOH A 847 5.344 29.799 24.392 1.00 0.00 H -HETATM 2541 H2 HOH A 847 5.098 29.367 22.963 1.00 0.00 H -HETATM 2542 O HOH A 848 6.569 18.132 16.297 1.00 0.00 O -HETATM 2543 H1 HOH A 848 6.281 17.735 15.475 1.00 0.00 H -HETATM 2544 H2 HOH A 848 7.137 17.473 16.696 1.00 0.00 H -HETATM 2545 O HOH A 849 0.411 16.492 6.280 1.00 0.00 O -HETATM 2546 H1 HOH A 849 0.249 15.949 7.052 1.00 0.00 H -HETATM 2547 H2 HOH A 849 1.364 16.575 6.242 1.00 0.00 H -HETATM 2548 O HOH A 850 10.005 26.647 10.574 1.00 0.00 O -HETATM 2549 H1 HOH A 850 10.773 26.438 11.105 1.00 0.00 H -HETATM 2550 H2 HOH A 850 10.310 26.569 9.670 1.00 0.00 H -HETATM 2551 O HOH A 851 19.042 26.749 24.568 1.00 0.00 O -HETATM 2552 H1 HOH A 851 19.029 27.265 25.374 1.00 0.00 H -HETATM 2553 H2 HOH A 851 19.844 27.022 24.122 1.00 0.00 H -HETATM 2554 O HOH A 852 11.662 6.261 4.478 1.00 0.00 O -HETATM 2555 H1 HOH A 852 11.840 5.972 5.373 1.00 0.00 H -HETATM 2556 H2 HOH A 852 12.214 7.034 4.361 1.00 0.00 H -HETATM 2557 O HOH A 853 27.378 11.413 30.340 1.00 0.00 O -HETATM 2558 H1 HOH A 853 26.736 10.703 30.309 1.00 0.00 H -HETATM 2559 H2 HOH A 853 27.087 12.028 29.667 1.00 0.00 H -HETATM 2560 O HOH A 854 7.997 18.899 20.023 1.00 0.00 O -HETATM 2561 H1 HOH A 854 8.431 18.194 20.503 1.00 0.00 H -HETATM 2562 H2 HOH A 854 7.150 18.532 19.770 1.00 0.00 H -HETATM 2563 O HOH A 855 20.146 0.924 3.610 1.00 0.00 O -HETATM 2564 H1 HOH A 855 20.310 0.243 4.262 1.00 0.00 H -HETATM 2565 H2 HOH A 855 20.043 0.448 2.786 1.00 0.00 H -HETATM 2566 O HOH A 856 19.192 4.144 15.828 1.00 0.00 O -HETATM 2567 H1 HOH A 856 18.470 4.130 15.199 1.00 0.00 H -HETATM 2568 H2 HOH A 856 19.981 4.158 15.287 1.00 0.00 H -HETATM 2569 O HOH A 857 20.542 14.367 18.102 1.00 0.00 O -HETATM 2570 H1 HOH A 857 20.795 14.958 18.812 1.00 0.00 H -HETATM 2571 H2 HOH A 857 19.626 14.582 17.926 1.00 0.00 H -HETATM 2572 O HOH A 858 30.157 1.380 19.015 1.00 0.00 O -HETATM 2573 H1 HOH A 858 29.550 1.897 18.486 1.00 0.00 H -HETATM 2574 H2 HOH A 858 29.643 1.112 19.776 1.00 0.00 H -HETATM 2575 O HOH A 859 15.454 12.102 14.076 1.00 0.00 O -HETATM 2576 H1 HOH A 859 16.375 12.360 14.029 1.00 0.00 H -HETATM 2577 H2 HOH A 859 15.184 12.335 14.964 1.00 0.00 H -HETATM 2578 O HOH A 860 25.674 26.554 8.937 1.00 0.00 O -HETATM 2579 H1 HOH A 860 25.988 27.239 8.347 1.00 0.00 H -HETATM 2580 H2 HOH A 860 26.425 25.971 9.048 1.00 0.00 H -HETATM 2581 O HOH A 861 5.517 28.211 10.468 1.00 0.00 O -HETATM 2582 H1 HOH A 861 4.802 27.576 10.478 1.00 0.00 H -HETATM 2583 H2 HOH A 861 6.293 27.703 10.705 1.00 0.00 H -HETATM 2584 O HOH A 862 3.564 19.324 27.383 1.00 0.00 O -HETATM 2585 H1 HOH A 862 2.940 18.797 26.883 1.00 0.00 H -HETATM 2586 H2 HOH A 862 3.060 19.647 28.130 1.00 0.00 H -HETATM 2587 O HOH A 863 20.953 -0.301 19.348 1.00 0.00 O -HETATM 2588 H1 HOH A 863 20.270 0.369 19.369 1.00 0.00 H -HETATM 2589 H2 HOH A 863 21.768 0.191 19.248 1.00 0.00 H -HETATM 2590 O HOH A 864 28.247 25.231 10.272 1.00 0.00 O -HETATM 2591 H1 HOH A 864 28.802 24.693 10.836 1.00 0.00 H -HETATM 2592 H2 HOH A 864 28.243 26.092 10.690 1.00 0.00 H -HETATM 2593 O HOH A 865 21.512 10.630 4.914 1.00 0.00 O -HETATM 2594 H1 HOH A 865 21.053 10.574 5.752 1.00 0.00 H -HETATM 2595 H2 HOH A 865 20.826 10.836 4.278 1.00 0.00 H -HETATM 2596 O HOH A 866 4.158 19.043 2.252 1.00 0.00 O -HETATM 2597 H1 HOH A 866 3.893 18.419 1.577 1.00 0.00 H -HETATM 2598 H2 HOH A 866 4.796 18.565 2.783 1.00 0.00 H -HETATM 2599 O HOH A 867 24.471 8.096 1.720 1.00 0.00 O -HETATM 2600 H1 HOH A 867 23.992 7.311 1.454 1.00 0.00 H -HETATM 2601 H2 HOH A 867 23.942 8.473 2.424 1.00 0.00 H -HETATM 2602 O HOH A 868 2.715 13.652 19.102 1.00 0.00 O -HETATM 2603 H1 HOH A 868 3.167 13.218 19.826 1.00 0.00 H -HETATM 2604 H2 HOH A 868 2.246 14.379 19.512 1.00 0.00 H -HETATM 2605 O HOH A 869 3.316 15.027 10.812 1.00 0.00 O -HETATM 2606 H1 HOH A 869 4.082 15.266 10.292 1.00 0.00 H -HETATM 2607 H2 HOH A 869 3.545 14.183 11.202 1.00 0.00 H -HETATM 2608 O HOH A 870 14.299 13.637 12.227 1.00 0.00 O -HETATM 2609 H1 HOH A 870 14.914 14.371 12.204 1.00 0.00 H -HETATM 2610 H2 HOH A 870 14.685 13.020 12.849 1.00 0.00 H -HETATM 2611 O HOH A 871 7.362 21.292 28.057 1.00 0.00 O -HETATM 2612 H1 HOH A 871 8.068 21.422 27.424 1.00 0.00 H -HETATM 2613 H2 HOH A 871 6.786 22.046 27.932 1.00 0.00 H -HETATM 2614 O HOH A 872 14.444 4.251 25.079 1.00 0.00 O -HETATM 2615 H1 HOH A 872 15.312 4.558 24.816 1.00 0.00 H -HETATM 2616 H2 HOH A 872 14.145 4.897 25.719 1.00 0.00 H -HETATM 2617 O HOH A 873 25.039 1.961 8.180 1.00 0.00 O -HETATM 2618 H1 HOH A 873 25.797 2.541 8.248 1.00 0.00 H -HETATM 2619 H2 HOH A 873 25.411 1.079 8.176 1.00 0.00 H -HETATM 2620 O HOH A 874 26.509 21.285 18.349 1.00 0.00 O -HETATM 2621 H1 HOH A 874 27.022 20.605 18.786 1.00 0.00 H -HETATM 2622 H2 HOH A 874 26.991 22.094 18.516 1.00 0.00 H -HETATM 2623 O HOH A 875 23.130 8.606 3.885 1.00 0.00 O -HETATM 2624 H1 HOH A 875 22.596 9.389 4.025 1.00 0.00 H -HETATM 2625 H2 HOH A 875 23.707 8.569 4.647 1.00 0.00 H -HETATM 2626 O HOH A 876 13.458 11.538 29.299 1.00 0.00 O -HETATM 2627 H1 HOH A 876 12.969 10.742 29.092 1.00 0.00 H -HETATM 2628 H2 HOH A 876 13.064 11.859 30.110 1.00 0.00 H -HETATM 2629 O HOH A 877 7.766 1.797 11.873 1.00 0.00 O -HETATM 2630 H1 HOH A 877 7.555 2.556 12.416 1.00 0.00 H -HETATM 2631 H2 HOH A 877 6.918 1.399 11.675 1.00 0.00 H -HETATM 2632 O HOH A 878 21.626 25.814 14.298 1.00 0.00 O -HETATM 2633 H1 HOH A 878 20.950 25.166 14.496 1.00 0.00 H -HETATM 2634 H2 HOH A 878 22.409 25.487 14.739 1.00 0.00 H -HETATM 2635 O HOH A 879 4.981 23.276 4.614 1.00 0.00 O -HETATM 2636 H1 HOH A 879 4.702 24.151 4.882 1.00 0.00 H -HETATM 2637 H2 HOH A 879 5.133 23.351 3.672 1.00 0.00 H -HETATM 2638 O HOH A 880 5.099 12.098 29.226 1.00 0.00 O -HETATM 2639 H1 HOH A 880 5.315 12.931 29.645 1.00 0.00 H -HETATM 2640 H2 HOH A 880 4.742 12.343 28.373 1.00 0.00 H -HETATM 2641 O HOH A 881 12.153 16.082 27.835 1.00 0.00 O -HETATM 2642 H1 HOH A 881 11.488 15.750 28.438 1.00 0.00 H -HETATM 2643 H2 HOH A 881 11.815 16.932 27.551 1.00 0.00 H -HETATM 2644 O HOH A 882 20.002 2.558 30.662 1.00 0.00 O -HETATM 2645 H1 HOH A 882 20.717 2.011 30.987 1.00 0.00 H -HETATM 2646 H2 HOH A 882 19.858 2.259 29.765 1.00 0.00 H -HETATM 2647 O HOH A 883 14.752 12.947 27.390 1.00 0.00 O -HETATM 2648 H1 HOH A 883 14.286 12.384 28.008 1.00 0.00 H -HETATM 2649 H2 HOH A 883 14.064 13.324 26.841 1.00 0.00 H -HETATM 2650 O HOH A 884 28.804 2.293 14.626 1.00 0.00 O -HETATM 2651 H1 HOH A 884 27.958 2.269 15.074 1.00 0.00 H -HETATM 2652 H2 HOH A 884 29.139 3.174 14.793 1.00 0.00 H -HETATM 2653 O HOH A 885 22.660 10.537 13.018 1.00 0.00 O -HETATM 2654 H1 HOH A 885 23.089 10.955 12.271 1.00 0.00 H -HETATM 2655 H2 HOH A 885 22.554 11.240 13.658 1.00 0.00 H -HETATM 2656 O HOH A 886 12.122 10.986 8.681 1.00 0.00 O -HETATM 2657 H1 HOH A 886 12.383 10.144 9.054 1.00 0.00 H -HETATM 2658 H2 HOH A 886 12.846 11.576 8.893 1.00 0.00 H -HETATM 2659 O HOH A 887 29.959 24.786 16.941 1.00 0.00 O -HETATM 2660 H1 HOH A 887 30.406 25.396 16.354 1.00 0.00 H -HETATM 2661 H2 HOH A 887 29.127 25.213 17.142 1.00 0.00 H -HETATM 2662 O HOH A 888 13.858 14.905 8.291 1.00 0.00 O -HETATM 2663 H1 HOH A 888 14.144 14.179 8.846 1.00 0.00 H -HETATM 2664 H2 HOH A 888 14.481 15.608 8.474 1.00 0.00 H -HETATM 2665 O HOH A 889 16.197 19.028 6.468 1.00 0.00 O -HETATM 2666 H1 HOH A 889 17.007 18.851 5.989 1.00 0.00 H -HETATM 2667 H2 HOH A 889 15.500 18.813 5.849 1.00 0.00 H -HETATM 2668 O HOH A 890 29.177 15.100 19.358 1.00 0.00 O -HETATM 2669 H1 HOH A 890 28.843 14.203 19.354 1.00 0.00 H -HETATM 2670 H2 HOH A 890 29.827 15.117 18.655 1.00 0.00 H -HETATM 2671 O HOH A 891 1.257 15.378 8.823 1.00 0.00 O -HETATM 2672 H1 HOH A 891 1.779 15.243 9.614 1.00 0.00 H -HETATM 2673 H2 HOH A 891 1.372 14.573 8.319 1.00 0.00 H -HETATM 2674 O HOH A 892 9.434 26.851 22.163 1.00 0.00 O -HETATM 2675 H1 HOH A 892 9.489 26.436 23.024 1.00 0.00 H -HETATM 2676 H2 HOH A 892 8.962 26.219 21.621 1.00 0.00 H -HETATM 2677 O HOH A 893 17.169 28.700 2.150 1.00 0.00 O -HETATM 2678 H1 HOH A 893 16.677 28.160 1.532 1.00 0.00 H -HETATM 2679 H2 HOH A 893 17.491 28.081 2.805 1.00 0.00 H -HETATM 2680 O HOH A 894 15.527 23.377 4.713 1.00 0.00 O -HETATM 2681 H1 HOH A 894 15.904 22.927 3.956 1.00 0.00 H -HETATM 2682 H2 HOH A 894 15.394 24.277 4.415 1.00 0.00 H -HETATM 2683 O HOH A 895 28.722 22.877 29.553 1.00 0.00 O -HETATM 2684 H1 HOH A 895 28.357 22.127 30.024 1.00 0.00 H -HETATM 2685 H2 HOH A 895 29.375 22.496 28.966 1.00 0.00 H -HETATM 2686 O HOH A 896 22.218 17.333 6.369 1.00 0.00 O -HETATM 2687 H1 HOH A 896 21.267 17.256 6.450 1.00 0.00 H -HETATM 2688 H2 HOH A 896 22.390 17.203 5.436 1.00 0.00 H -HETATM 2689 O HOH A 897 1.608 0.235 28.757 1.00 0.00 O -HETATM 2690 H1 HOH A 897 2.028 0.694 29.485 1.00 0.00 H -HETATM 2691 H2 HOH A 897 1.291 0.933 28.184 1.00 0.00 H -HETATM 2692 O HOH A 898 5.685 11.730 22.567 1.00 0.00 O -HETATM 2693 H1 HOH A 898 5.818 12.157 23.413 1.00 0.00 H -HETATM 2694 H2 HOH A 898 6.546 11.756 22.148 1.00 0.00 H -HETATM 2695 O HOH A 899 8.395 1.002 15.990 1.00 0.00 O -HETATM 2696 H1 HOH A 899 7.510 1.353 16.095 1.00 0.00 H -HETATM 2697 H2 HOH A 899 8.288 0.256 15.400 1.00 0.00 H -HETATM 2698 O HOH A 900 16.460 29.550 12.329 1.00 0.00 O -HETATM 2699 H1 HOH A 900 16.142 29.193 13.158 1.00 0.00 H -HETATM 2700 H2 HOH A 900 17.105 30.210 12.584 1.00 0.00 H -HETATM 2701 O HOH A 901 8.461 24.262 27.002 1.00 0.00 O -HETATM 2702 H1 HOH A 901 8.796 23.389 26.797 1.00 0.00 H -HETATM 2703 H2 HOH A 901 7.752 24.107 27.627 1.00 0.00 H -HETATM 2704 O HOH A 902 25.732 9.031 11.369 1.00 0.00 O -HETATM 2705 H1 HOH A 902 26.154 8.674 12.151 1.00 0.00 H -HETATM 2706 H2 HOH A 902 24.994 8.443 11.206 1.00 0.00 H -HETATM 2707 O HOH A 903 6.123 21.554 9.471 1.00 0.00 O -HETATM 2708 H1 HOH A 903 6.480 22.419 9.675 1.00 0.00 H -HETATM 2709 H2 HOH A 903 5.499 21.379 10.175 1.00 0.00 H -HETATM 2710 O HOH A 904 29.458 8.785 8.493 1.00 0.00 O -HETATM 2711 H1 HOH A 904 29.272 8.721 7.556 1.00 0.00 H -HETATM 2712 H2 HOH A 904 28.834 9.435 8.818 1.00 0.00 H -HETATM 2713 O HOH A 905 15.815 19.996 10.994 1.00 0.00 O -HETATM 2714 H1 HOH A 905 16.264 20.500 10.316 1.00 0.00 H -HETATM 2715 H2 HOH A 905 15.165 19.478 10.518 1.00 0.00 H -HETATM 2716 O HOH A 906 10.668 30.084 3.129 1.00 0.00 O -HETATM 2717 H1 HOH A 906 9.981 30.643 3.492 1.00 0.00 H -HETATM 2718 H2 HOH A 906 10.377 29.894 2.238 1.00 0.00 H -HETATM 2719 O HOH A 907 28.698 15.520 14.844 1.00 0.00 O -HETATM 2720 H1 HOH A 907 29.124 14.786 15.286 1.00 0.00 H -HETATM 2721 H2 HOH A 907 28.317 16.039 15.552 1.00 0.00 H -HETATM 2722 O HOH A 908 29.999 14.187 24.886 1.00 0.00 O -HETATM 2723 H1 HOH A 908 29.950 13.687 24.071 1.00 0.00 H -HETATM 2724 H2 HOH A 908 29.511 14.990 24.705 1.00 0.00 H -HETATM 2725 O HOH A 909 12.931 22.122 5.940 1.00 0.00 O -HETATM 2726 H1 HOH A 909 13.169 22.810 6.562 1.00 0.00 H -HETATM 2727 H2 HOH A 909 13.715 21.999 5.406 1.00 0.00 H -HETATM 2728 O HOH A 910 1.550 13.581 25.719 1.00 0.00 O -HETATM 2729 H1 HOH A 910 1.694 14.014 26.560 1.00 0.00 H -HETATM 2730 H2 HOH A 910 0.685 13.881 25.440 1.00 0.00 H -HETATM 2731 O HOH A 911 4.257 2.225 20.559 1.00 0.00 O -HETATM 2732 H1 HOH A 911 4.139 2.270 21.508 1.00 0.00 H -HETATM 2733 H2 HOH A 911 4.783 1.437 20.419 1.00 0.00 H -HETATM 2734 O HOH A 912 13.586 0.975 1.365 1.00 0.00 O -HETATM 2735 H1 HOH A 912 12.652 1.187 1.376 1.00 0.00 H -HETATM 2736 H2 HOH A 912 13.799 0.877 0.437 1.00 0.00 H -HETATM 2737 O HOH A 913 10.893 18.328 27.281 1.00 0.00 O -HETATM 2738 H1 HOH A 913 11.025 19.079 26.701 1.00 0.00 H -HETATM 2739 H2 HOH A 913 10.748 18.714 28.144 1.00 0.00 H -HETATM 2740 O HOH A 914 24.013 25.362 16.149 1.00 0.00 O -HETATM 2741 H1 HOH A 914 23.536 24.721 16.676 1.00 0.00 H -HETATM 2742 H2 HOH A 914 23.858 26.197 16.590 1.00 0.00 H -HETATM 2743 O HOH A 915 14.134 4.794 17.003 1.00 0.00 O -HETATM 2744 H1 HOH A 915 13.413 4.166 17.033 1.00 0.00 H -HETATM 2745 H2 HOH A 915 14.653 4.601 17.784 1.00 0.00 H -HETATM 2746 O HOH A 916 20.548 6.784 26.462 1.00 0.00 O -HETATM 2747 H1 HOH A 916 21.466 7.034 26.563 1.00 0.00 H -HETATM 2748 H2 HOH A 916 20.190 6.817 27.349 1.00 0.00 H -HETATM 2749 O HOH A 917 30.802 0.425 14.787 1.00 0.00 O -HETATM 2750 H1 HOH A 917 31.496 0.801 15.327 1.00 0.00 H -HETATM 2751 H2 HOH A 917 30.064 1.026 14.890 1.00 0.00 H -HETATM 2752 O HOH A 918 18.597 19.518 14.759 1.00 0.00 O -HETATM 2753 H1 HOH A 918 19.336 19.885 15.245 1.00 0.00 H -HETATM 2754 H2 HOH A 918 17.853 20.070 15.000 1.00 0.00 H -HETATM 2755 O HOH A 919 27.816 6.976 29.050 1.00 0.00 O -HETATM 2756 H1 HOH A 919 28.453 6.470 28.545 1.00 0.00 H -HETATM 2757 H2 HOH A 919 27.223 6.319 29.414 1.00 0.00 H -HETATM 2758 O HOH A 920 9.683 13.161 30.137 1.00 0.00 O -HETATM 2759 H1 HOH A 920 9.664 13.996 29.669 1.00 0.00 H -HETATM 2760 H2 HOH A 920 9.025 13.257 30.825 1.00 0.00 H -HETATM 2761 O HOH A 921 17.670 1.860 4.231 1.00 0.00 O -HETATM 2762 H1 HOH A 921 17.166 1.138 3.854 1.00 0.00 H -HETATM 2763 H2 HOH A 921 18.550 1.752 3.869 1.00 0.00 H -HETATM 2764 O HOH A 922 25.285 24.475 28.032 1.00 0.00 O -HETATM 2765 H1 HOH A 922 24.971 24.405 28.934 1.00 0.00 H -HETATM 2766 H2 HOH A 922 26.182 24.799 28.116 1.00 0.00 H -HETATM 2767 O HOH A 923 22.999 1.457 29.376 1.00 0.00 O -HETATM 2768 H1 HOH A 923 23.808 1.928 29.576 1.00 0.00 H -HETATM 2769 H2 HOH A 923 22.602 1.289 30.231 1.00 0.00 H -HETATM 2770 O HOH A 924 9.062 16.629 21.075 1.00 0.00 O -HETATM 2771 H1 HOH A 924 9.645 16.309 21.764 1.00 0.00 H -HETATM 2772 H2 HOH A 924 9.518 16.423 20.259 1.00 0.00 H -HETATM 2773 O HOH A 925 14.239 13.692 23.591 1.00 0.00 O -HETATM 2774 H1 HOH A 925 13.629 13.690 24.329 1.00 0.00 H -HETATM 2775 H2 HOH A 925 15.092 13.512 23.984 1.00 0.00 H -HETATM 2776 O HOH A 926 9.664 16.777 5.654 1.00 0.00 O -HETATM 2777 H1 HOH A 926 10.565 16.456 5.697 1.00 0.00 H -HETATM 2778 H2 HOH A 926 9.204 16.294 6.340 1.00 0.00 H -HETATM 2779 O HOH A 927 27.844 20.055 5.154 1.00 0.00 O -HETATM 2780 H1 HOH A 927 28.333 20.806 5.492 1.00 0.00 H -HETATM 2781 H2 HOH A 927 28.466 19.328 5.192 1.00 0.00 H -HETATM 2782 O HOH A 928 1.977 15.478 20.999 1.00 0.00 O -HETATM 2783 H1 HOH A 928 2.729 16.046 20.829 1.00 0.00 H -HETATM 2784 H2 HOH A 928 2.227 14.973 21.773 1.00 0.00 H -HETATM 2785 O HOH A 929 4.939 8.131 2.641 1.00 0.00 O -HETATM 2786 H1 HOH A 929 5.828 8.052 2.295 1.00 0.00 H -HETATM 2787 H2 HOH A 929 4.932 8.975 3.094 1.00 0.00 H -HETATM 2788 O HOH A 930 1.726 29.420 10.361 1.00 0.00 O -HETATM 2789 H1 HOH A 930 0.996 29.530 9.752 1.00 0.00 H -HETATM 2790 H2 HOH A 930 1.353 29.612 11.221 1.00 0.00 H -HETATM 2791 O HOH A 931 29.157 13.904 9.836 1.00 0.00 O -HETATM 2792 H1 HOH A 931 28.464 14.532 10.039 1.00 0.00 H -HETATM 2793 H2 HOH A 931 29.282 13.982 8.890 1.00 0.00 H -HETATM 2794 O HOH A 932 30.703 15.746 1.037 1.00 0.00 O -HETATM 2795 H1 HOH A 932 30.075 15.918 0.336 1.00 0.00 H -HETATM 2796 H2 HOH A 932 30.866 16.603 1.430 1.00 0.00 H -HETATM 2797 O HOH A 933 24.668 12.889 2.062 1.00 0.00 O -HETATM 2798 H1 HOH A 933 24.395 12.636 2.944 1.00 0.00 H -HETATM 2799 H2 HOH A 933 24.000 12.513 1.488 1.00 0.00 H -HETATM 2800 O HOH A 934 6.974 24.089 10.253 1.00 0.00 O -HETATM 2801 H1 HOH A 934 6.843 24.811 9.639 1.00 0.00 H -HETATM 2802 H2 HOH A 934 6.369 24.272 10.972 1.00 0.00 H -HETATM 2803 O HOH A 935 22.678 24.291 23.507 1.00 0.00 O -HETATM 2804 H1 HOH A 935 22.576 24.106 24.441 1.00 0.00 H -HETATM 2805 H2 HOH A 935 22.052 23.708 23.078 1.00 0.00 H -HETATM 2806 O HOH A 936 17.504 24.599 8.757 1.00 0.00 O -HETATM 2807 H1 HOH A 936 17.212 23.893 8.179 1.00 0.00 H -HETATM 2808 H2 HOH A 936 18.414 24.755 8.503 1.00 0.00 H -HETATM 2809 O HOH A 937 29.925 11.086 20.623 1.00 0.00 O -HETATM 2810 H1 HOH A 937 30.871 11.114 20.481 1.00 0.00 H -HETATM 2811 H2 HOH A 937 29.659 10.224 20.303 1.00 0.00 H -HETATM 2812 O HOH A 938 5.403 24.523 12.357 1.00 0.00 O -HETATM 2813 H1 HOH A 938 4.596 24.178 11.973 1.00 0.00 H -HETATM 2814 H2 HOH A 938 5.144 25.356 12.751 1.00 0.00 H -HETATM 2815 O HOH A 939 4.226 29.981 8.863 1.00 0.00 O -HETATM 2816 H1 HOH A 939 4.788 29.342 9.301 1.00 0.00 H -HETATM 2817 H2 HOH A 939 3.352 29.814 9.216 1.00 0.00 H -HETATM 2818 O HOH A 940 29.203 25.453 7.634 1.00 0.00 O -HETATM 2819 H1 HOH A 940 28.606 24.992 7.044 1.00 0.00 H -HETATM 2820 H2 HOH A 940 28.841 25.303 8.507 1.00 0.00 H -HETATM 2821 O HOH A 941 27.913 17.078 8.301 1.00 0.00 O -HETATM 2822 H1 HOH A 941 27.975 16.855 7.372 1.00 0.00 H -HETATM 2823 H2 HOH A 941 28.808 17.305 8.553 1.00 0.00 H -HETATM 2824 O HOH A 942 9.673 7.383 20.256 1.00 0.00 O -HETATM 2825 H1 HOH A 942 10.151 7.487 19.433 1.00 0.00 H -HETATM 2826 H2 HOH A 942 9.944 6.525 20.583 1.00 0.00 H -HETATM 2827 O HOH A 943 26.421 25.204 14.873 1.00 0.00 O -HETATM 2828 H1 HOH A 943 25.551 25.132 15.267 1.00 0.00 H -HETATM 2829 H2 HOH A 943 26.544 24.376 14.410 1.00 0.00 H -HETATM 2830 O HOH A 944 15.736 9.889 5.152 1.00 0.00 O -HETATM 2831 H1 HOH A 944 16.436 9.676 4.536 1.00 0.00 H -HETATM 2832 H2 HOH A 944 16.090 9.653 6.010 1.00 0.00 H -HETATM 2833 O HOH A 945 7.249 7.566 1.139 1.00 0.00 O -HETATM 2834 H1 HOH A 945 8.071 7.098 1.281 1.00 0.00 H -HETATM 2835 H2 HOH A 945 7.516 8.460 0.926 1.00 0.00 H -HETATM 2836 O HOH A 946 21.819 3.852 11.348 1.00 0.00 O -HETATM 2837 H1 HOH A 946 21.188 3.213 11.017 1.00 0.00 H -HETATM 2838 H2 HOH A 946 22.658 3.391 11.331 1.00 0.00 H -HETATM 2839 O HOH A 947 22.408 18.590 25.429 1.00 0.00 O -HETATM 2840 H1 HOH A 947 22.945 18.449 24.649 1.00 0.00 H -HETATM 2841 H2 HOH A 947 21.516 18.681 25.094 1.00 0.00 H -HETATM 2842 O HOH A 948 9.774 23.500 16.312 1.00 0.00 O -HETATM 2843 H1 HOH A 948 9.072 23.845 15.760 1.00 0.00 H -HETATM 2844 H2 HOH A 948 10.176 22.809 15.786 1.00 0.00 H -HETATM 2845 O HOH A 949 10.675 7.593 11.348 1.00 0.00 O -HETATM 2846 H1 HOH A 949 10.802 7.361 12.268 1.00 0.00 H -HETATM 2847 H2 HOH A 949 9.918 7.077 11.072 1.00 0.00 H -HETATM 2848 O HOH A 950 25.446 22.079 26.658 1.00 0.00 O -HETATM 2849 H1 HOH A 950 24.572 21.693 26.715 1.00 0.00 H -HETATM 2850 H2 HOH A 950 25.392 22.872 27.191 1.00 0.00 H -HETATM 2851 O HOH A 951 4.678 0.393 17.187 1.00 0.00 O -HETATM 2852 H1 HOH A 951 5.284 1.060 16.863 1.00 0.00 H -HETATM 2853 H2 HOH A 951 4.842 0.357 18.129 1.00 0.00 H -HETATM 2854 O HOH A 952 19.511 16.261 9.289 1.00 0.00 O -HETATM 2855 H1 HOH A 952 19.379 16.450 8.360 1.00 0.00 H -HETATM 2856 H2 HOH A 952 18.655 15.965 9.598 1.00 0.00 H -HETATM 2857 O HOH A 953 28.319 16.487 25.479 1.00 0.00 O -HETATM 2858 H1 HOH A 953 27.431 16.156 25.610 1.00 0.00 H -HETATM 2859 H2 HOH A 953 28.198 17.381 25.161 1.00 0.00 H -HETATM 2860 O HOH A 954 19.666 29.932 1.418 1.00 0.00 O -HETATM 2861 H1 HOH A 954 18.879 29.496 1.744 1.00 0.00 H -HETATM 2862 H2 HOH A 954 20.270 29.217 1.216 1.00 0.00 H -HETATM 2863 O HOH A 955 16.685 23.889 31.061 1.00 0.00 O -HETATM 2864 H1 HOH A 955 16.725 23.460 30.207 1.00 0.00 H -HETATM 2865 H2 HOH A 955 15.859 24.372 31.050 1.00 0.00 H -HETATM 2866 O HOH A 956 14.050 7.274 20.961 1.00 0.00 O -HETATM 2867 H1 HOH A 956 14.055 7.897 20.234 1.00 0.00 H -HETATM 2868 H2 HOH A 956 14.637 7.660 21.612 1.00 0.00 H -HETATM 2869 O HOH A 957 21.146 4.636 13.954 1.00 0.00 O -HETATM 2870 H1 HOH A 957 22.034 4.428 14.244 1.00 0.00 H -HETATM 2871 H2 HOH A 957 21.151 4.451 13.015 1.00 0.00 H -HETATM 2872 O HOH A 958 9.268 20.273 17.907 1.00 0.00 O -HETATM 2873 H1 HOH A 958 8.914 19.704 18.591 1.00 0.00 H -HETATM 2874 H2 HOH A 958 9.885 20.844 18.365 1.00 0.00 H -HETATM 2875 O HOH A 959 8.109 16.018 16.850 1.00 0.00 O -HETATM 2876 H1 HOH A 959 8.658 15.909 17.626 1.00 0.00 H -HETATM 2877 H2 HOH A 959 7.613 15.201 16.791 1.00 0.00 H -HETATM 2878 O HOH A 960 0.566 9.381 3.547 1.00 0.00 O -HETATM 2879 H1 HOH A 960 -0.156 9.858 3.956 1.00 0.00 H -HETATM 2880 H2 HOH A 960 0.815 9.919 2.796 1.00 0.00 H -HETATM 2881 O HOH A 961 3.768 28.980 2.026 1.00 0.00 O -HETATM 2882 H1 HOH A 961 3.317 29.824 2.018 1.00 0.00 H -HETATM 2883 H2 HOH A 961 3.168 28.383 1.579 1.00 0.00 H -HETATM 2884 O HOH A 962 18.233 24.390 2.402 1.00 0.00 O -HETATM 2885 H1 HOH A 962 19.030 23.908 2.181 1.00 0.00 H -HETATM 2886 H2 HOH A 962 17.652 24.249 1.655 1.00 0.00 H -HETATM 2887 O HOH A 963 25.079 23.195 6.838 1.00 0.00 O -HETATM 2888 H1 HOH A 963 25.093 22.243 6.741 1.00 0.00 H -HETATM 2889 H2 HOH A 963 25.969 23.472 6.620 1.00 0.00 H -HETATM 2890 O HOH A 964 19.785 18.497 24.999 1.00 0.00 O -HETATM 2891 H1 HOH A 964 19.684 18.552 25.949 1.00 0.00 H -HETATM 2892 H2 HOH A 964 19.677 17.567 24.800 1.00 0.00 H -HETATM 2893 O HOH A 965 11.982 20.325 9.353 1.00 0.00 O -HETATM 2894 H1 HOH A 965 11.759 20.291 8.423 1.00 0.00 H -HETATM 2895 H2 HOH A 965 11.233 20.757 9.764 1.00 0.00 H -HETATM 2896 O HOH A 966 22.036 12.580 8.148 1.00 0.00 O -HETATM 2897 H1 HOH A 966 22.054 13.347 8.721 1.00 0.00 H -HETATM 2898 H2 HOH A 966 22.277 12.919 7.286 1.00 0.00 H -HETATM 2899 O HOH A 967 3.980 17.896 22.733 1.00 0.00 O -HETATM 2900 H1 HOH A 967 4.838 17.856 23.155 1.00 0.00 H -HETATM 2901 H2 HOH A 967 4.025 17.240 22.037 1.00 0.00 H -HETATM 2902 O HOH A 968 17.187 22.702 25.714 1.00 0.00 O -HETATM 2903 H1 HOH A 968 16.468 23.319 25.576 1.00 0.00 H -HETATM 2904 H2 HOH A 968 16.956 21.942 25.180 1.00 0.00 H -HETATM 2905 O HOH A 969 8.978 20.703 1.151 1.00 0.00 O -HETATM 2906 H1 HOH A 969 9.665 20.976 1.759 1.00 0.00 H -HETATM 2907 H2 HOH A 969 8.629 19.896 1.529 1.00 0.00 H -HETATM 2908 O HOH A 970 0.825 12.737 10.327 1.00 0.00 O -HETATM 2909 H1 HOH A 970 0.751 11.980 9.747 1.00 0.00 H -HETATM 2910 H2 HOH A 970 0.153 13.344 10.017 1.00 0.00 H -HETATM 2911 O HOH A 971 2.599 23.706 18.925 1.00 0.00 O -HETATM 2912 H1 HOH A 971 2.725 23.611 19.870 1.00 0.00 H -HETATM 2913 H2 HOH A 971 3.343 23.245 18.537 1.00 0.00 H -HETATM 2914 O HOH A 972 5.401 17.767 9.610 1.00 0.00 O -HETATM 2915 H1 HOH A 972 5.526 18.181 10.464 1.00 0.00 H -HETATM 2916 H2 HOH A 972 4.791 18.343 9.150 1.00 0.00 H -HETATM 2917 O HOH A 973 8.489 3.347 3.042 1.00 0.00 O -HETATM 2918 H1 HOH A 973 8.774 4.212 3.337 1.00 0.00 H -HETATM 2919 H2 HOH A 973 7.709 3.519 2.515 1.00 0.00 H -HETATM 2920 O HOH A 974 27.982 30.178 10.399 1.00 0.00 O -HETATM 2921 H1 HOH A 974 27.954 31.017 10.859 1.00 0.00 H -HETATM 2922 H2 HOH A 974 28.824 30.182 9.944 1.00 0.00 H -HETATM 2923 O HOH A 975 2.427 14.919 28.112 1.00 0.00 O -HETATM 2924 H1 HOH A 975 2.053 14.356 28.790 1.00 0.00 H -HETATM 2925 H2 HOH A 975 2.078 15.789 28.305 1.00 0.00 H -HETATM 2926 O HOH A 976 4.172 6.385 4.697 1.00 0.00 O -HETATM 2927 H1 HOH A 976 4.507 6.744 3.875 1.00 0.00 H -HETATM 2928 H2 HOH A 976 3.334 6.828 4.829 1.00 0.00 H -HETATM 2929 O HOH A 977 16.115 27.811 30.645 1.00 0.00 O -HETATM 2930 H1 HOH A 977 15.799 28.702 30.495 1.00 0.00 H -HETATM 2931 H2 HOH A 977 16.591 27.587 29.845 1.00 0.00 H -HETATM 2932 O HOH A 978 13.720 24.709 28.631 1.00 0.00 O -HETATM 2933 H1 HOH A 978 13.881 25.145 29.468 1.00 0.00 H -HETATM 2934 H2 HOH A 978 13.184 25.330 28.137 1.00 0.00 H -HETATM 2935 O HOH A 979 14.694 14.173 20.834 1.00 0.00 O -HETATM 2936 H1 HOH A 979 13.885 13.767 20.522 1.00 0.00 H -HETATM 2937 H2 HOH A 979 14.651 14.094 21.787 1.00 0.00 H -HETATM 2938 O HOH A 980 13.711 2.691 3.447 1.00 0.00 O -HETATM 2939 H1 HOH A 980 13.934 2.209 2.650 1.00 0.00 H -HETATM 2940 H2 HOH A 980 13.116 2.109 3.920 1.00 0.00 H -HETATM 2941 O HOH A 981 14.779 3.304 7.826 1.00 0.00 O -HETATM 2942 H1 HOH A 981 14.379 3.998 7.301 1.00 0.00 H -HETATM 2943 H2 HOH A 981 15.005 3.729 8.653 1.00 0.00 H -HETATM 2944 O HOH A 982 25.863 5.160 29.660 1.00 0.00 O -HETATM 2945 H1 HOH A 982 25.255 4.945 30.368 1.00 0.00 H -HETATM 2946 H2 HOH A 982 26.008 4.329 29.208 1.00 0.00 H -HETATM 2947 O HOH A 983 28.610 11.802 11.629 1.00 0.00 O -HETATM 2948 H1 HOH A 983 28.055 12.295 12.234 1.00 0.00 H -HETATM 2949 H2 HOH A 983 28.944 12.461 11.020 1.00 0.00 H -HETATM 2950 O HOH A 984 11.187 3.313 9.413 1.00 0.00 O -HETATM 2951 H1 HOH A 984 11.956 2.759 9.279 1.00 0.00 H -HETATM 2952 H2 HOH A 984 10.463 2.697 9.521 1.00 0.00 H -HETATM 2953 O HOH A 985 19.330 4.623 25.126 1.00 0.00 O -HETATM 2954 H1 HOH A 985 19.832 5.295 25.588 1.00 0.00 H -HETATM 2955 H2 HOH A 985 19.948 4.253 24.496 1.00 0.00 H -HETATM 2956 O HOH A 986 21.144 15.171 15.523 1.00 0.00 O -HETATM 2957 H1 HOH A 986 21.309 16.092 15.723 1.00 0.00 H -HETATM 2958 H2 HOH A 986 21.026 14.757 16.378 1.00 0.00 H -HETATM 2959 O HOH A 987 20.526 21.158 16.204 1.00 0.00 O -HETATM 2960 H1 HOH A 987 21.455 21.332 16.055 1.00 0.00 H -HETATM 2961 H2 HOH A 987 20.498 20.711 17.050 1.00 0.00 H -HETATM 2962 O HOH A 988 11.877 0.384 26.384 1.00 0.00 O -HETATM 2963 H1 HOH A 988 12.655 0.874 26.118 1.00 0.00 H -HETATM 2964 H2 HOH A 988 11.461 0.936 27.047 1.00 0.00 H -HETATM 2965 O HOH A 989 23.560 25.813 26.598 1.00 0.00 O -HETATM 2966 H1 HOH A 989 24.174 25.385 27.195 1.00 0.00 H -HETATM 2967 H2 HOH A 989 23.093 25.091 26.177 1.00 0.00 H -HETATM 2968 O HOH A 990 26.099 25.300 20.573 1.00 0.00 O -HETATM 2969 H1 HOH A 990 26.673 26.058 20.466 1.00 0.00 H -HETATM 2970 H2 HOH A 990 25.288 25.548 20.129 1.00 0.00 H -HETATM 2971 O HOH A 991 8.141 5.579 7.580 1.00 0.00 O -HETATM 2972 H1 HOH A 991 7.474 4.893 7.589 1.00 0.00 H -HETATM 2973 H2 HOH A 991 7.881 6.157 6.862 1.00 0.00 H -HETATM 2974 O HOH A 992 21.198 23.805 30.305 1.00 0.00 O -HETATM 2975 H1 HOH A 992 21.083 23.776 31.254 1.00 0.00 H -HETATM 2976 H2 HOH A 992 20.327 24.008 29.963 1.00 0.00 H -HETATM 2977 O HOH A 993 0.688 4.725 13.272 1.00 0.00 O -HETATM 2978 H1 HOH A 993 1.175 5.548 13.230 1.00 0.00 H -HETATM 2979 H2 HOH A 993 1.360 4.054 13.393 1.00 0.00 H -HETATM 2980 O HOH A 994 7.773 29.541 14.750 1.00 0.00 O -HETATM 2981 H1 HOH A 994 8.409 29.648 14.042 1.00 0.00 H -HETATM 2982 H2 HOH A 994 8.137 28.844 15.295 1.00 0.00 H -HETATM 2983 O HOH A 995 9.065 30.035 11.958 1.00 0.00 O -HETATM 2984 H1 HOH A 995 8.736 30.931 12.038 1.00 0.00 H -HETATM 2985 H2 HOH A 995 9.010 29.842 11.022 1.00 0.00 H -HETATM 2986 O HOH A 996 11.100 6.229 25.401 1.00 0.00 O -HETATM 2987 H1 HOH A 996 11.875 6.368 25.947 1.00 0.00 H -HETATM 2988 H2 HOH A 996 11.368 6.513 24.527 1.00 0.00 H -TER 2989 HOH A 996 -ENDMDL -END From 1d60ed352f6533cf3d7b71ae2fb4650cd76cece6 Mon Sep 17 00:00:00 2001 From: KuangYu Date: Fri, 12 Aug 2022 12:21:51 +0800 Subject: [PATCH 22/90] Fix bug: was not reading the XZ component of multipole --- dmff/api.py | 8 +++++--- examples/water_fullpol/run.py | 8 ++++---- 2 files changed, 9 insertions(+), 7 deletions(-) diff --git a/dmff/api.py b/dmff/api.py index 61be04aa9..b4210c0f0 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -685,6 +685,7 @@ def extract(self): qYY = self.fftree.get_attribs(f'{self.name}/Atom', 'qYY') qZZ = self.fftree.get_attribs(f'{self.name}/Atom', 'qZZ') qXY = self.fftree.get_attribs(f'{self.name}/Atom', 'qXY') + qXZ = self.fftree.get_attribs(f'{self.name}/Atom', 'qXZ') qYZ = self.fftree.get_attribs(f'{self.name}/Atom', 'qYZ') # assume that polarize tag match the per atom type @@ -730,8 +731,9 @@ def extract(self): Q[:, 5] = qYY Q[:, 6] = qZZ Q[:, 7] = qXY - Q[:, 8] = qYZ - Q[:, 4:9] *= 300 + Q[:, 8] = qXZ + Q[:, 9] = qYZ + Q[:, 4:10] *= 300 # add all differentiable params to self.params Q_local = convert_cart2harm(Q, self.lmax) @@ -783,7 +785,7 @@ def overwrite(self): self.fftree.set_attrib(f'{self.name}/Atom', 'qYY', Q_global[:, 5]) self.fftree.set_attrib(f'{self.name}/Atom', 'qZZ', Q_global[:, 6]) self.fftree.set_attrib(f'{self.name}/Atom', 'qXY', Q_global[:, 7]) - self.fftree.set_attrib(f'{self.name}/Atom', 'qYZ', Q_global[:, 8]) + self.fftree.set_attrib(f'{self.name}/Atom', 'qXZ', Q_global[:, 8]) self.fftree.set_attrib(f'{self.name}/Atom', 'qYZ', Q_global[:, 9]) if self.lpol: diff --git a/examples/water_fullpol/run.py b/examples/water_fullpol/run.py index 6ecc7a6a3..9524164f0 100755 --- a/examples/water_fullpol/run.py +++ b/examples/water_fullpol/run.py @@ -41,8 +41,8 @@ print('#', E_disp, 'kJ/mol') # sys.exit() # compare induced dipole with mpid - # with open('mpid_dip.pickle', 'rb') as ifile: - # U_ind_mpid = pickle.load(ifile) * 10 + with open('mpid_dip.pickle', 'rb') as ifile: + U_ind_mpid = pickle.load(ifile) * 10 - # for x, y in zip(pme_generator.pme_force.U_ind.flatten(), U_ind_mpid.flatten()): - # print(y, y, x) + for x, y in zip(pme_generator.pme_force.U_ind.flatten(), U_ind_mpid.flatten()): + print(y, y, x) From 34ab9990a9b1d499bad66a5984673fac6e4d5d4d Mon Sep 17 00:00:00 2001 From: KuangYu Date: Fri, 12 Aug 2022 13:54:29 +0800 Subject: [PATCH 23/90] remove jit for nbl.update --- dmff/common/nblist.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/dmff/common/nblist.py b/dmff/common/nblist.py index 16de9715f..9f1dbd8c1 100644 --- a/dmff/common/nblist.py +++ b/dmff/common/nblist.py @@ -43,8 +43,9 @@ def update(self, positions: jnp.ndarray): Returns: jax_md.partition.NeighborList """ - jit_deco = jit_condition() - jit_deco(self.nblist.update)(positions) + # jit_deco = jit_condition() + # jit_deco(self.nblist.update)(positions) + self.nblist.update(positions) return self.nblist From ae0875c221a7352202d19feaca526985fd53e003 Mon Sep 17 00:00:00 2001 From: KuangYu Date: Fri, 12 Aug 2022 17:49:51 +0800 Subject: [PATCH 24/90] Modify setup.py --- setup.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/setup.py b/setup.py index ccfb42817..9f45df6e0 100644 --- a/setup.py +++ b/setup.py @@ -19,9 +19,11 @@ fp.write('date = \'%s\'' % today) install_requires = [ - "numpy", + "numpy>=1.18", "jax_md>=0.1.28", "openmm", + "jax>=0.3.7", + "" ] @@ -55,4 +57,4 @@ def setup(scm=None): try: setup(scm={'write_to': 'dmff/_version.py'}) except: - setup(scm=None) \ No newline at end of file + setup(scm=None) From eeb1b69c4c83f5cf6a37df001471c8fc14597722 Mon Sep 17 00:00:00 2001 From: KuangYu Date: Fri, 12 Aug 2022 18:23:22 +0800 Subject: [PATCH 25/90] Require jax version smaller than 0.3.16, which is incompatible with current version of jax_md (0.1.29) --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index 9f45df6e0..d1fe078f7 100644 --- a/setup.py +++ b/setup.py @@ -22,7 +22,7 @@ "numpy>=1.18", "jax_md>=0.1.28", "openmm", - "jax>=0.3.7", + "jax>=0.3.7,<0.3.16", "" ] From 77ea11ca8a010fe6e96dfc553162ca06bb6dc12d Mon Sep 17 00:00:00 2001 From: KuangYu Date: Sat, 13 Aug 2022 10:21:57 +0800 Subject: [PATCH 26/90] Update demo notebook in water example --- .../demo.ipynb | 40 +++++++++++-------- 1 file changed, 23 insertions(+), 17 deletions(-) diff --git a/examples/fluctuated_leading_term_waterff/demo.ipynb b/examples/fluctuated_leading_term_waterff/demo.ipynb index 8453e1da0..01678c47b 100644 --- a/examples/fluctuated_leading_term_waterff/demo.ipynb +++ b/examples/fluctuated_leading_term_waterff/demo.ipynb @@ -77,11 +77,9 @@ "outputs": [], "source": [ "H = Hamiltonian('forcefield.xml')\n", - "disp_pot, pme_pot = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, step_pol=5)\n", - "disp_generator, pme_generator = H.getGenerators()\n", - "print(pme_generator)\n", - "print(pme_pot)\n", - "pme_generator.params" + "pots = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, step_pol=5)\n", + "pme_pot = pots.dmff_potentials['ADMPPmeForce']\n", + "disp_generator, pme_generator = H.getGenerators()" ] }, { @@ -94,7 +92,7 @@ "- Expand **force field parameters** (oxygen and hydrogen charges, polarizabilites, etc.) pre-defined in `forcefield.xml` to each atom, which we called **atomic parameters**\n", "- Calls the real PME kernel function to evaluate energy.\n", "\n", - "The force field parameters are stored in `pme_generator.params`. And the expansion is implemented with the *broadcast* feature of `jax.numpy.ndarray`." + "The force field parameters are stored in Hamiltonian `H`. And the expansion is implemented with the *broadcast* feature of `jax.numpy.ndarray`." ] }, { @@ -104,8 +102,8 @@ "metadata": {}, "outputs": [], "source": [ - "params = pme_generator.params[\"Q_local\"]\n", - "params[pme_generator.map_atomtype]" + "params = H.getParameters()['ADMPPmeForce']\n", + "params['Q_local'][pme_generator.map_atomtype]" ] }, { @@ -174,16 +172,16 @@ " return c0, c6_list\n", "\n", "\n", - "def generate_calculator(pme_generator):\n", + "def generate_calculator(pme_generator, params):\n", " def admp_calculator(positions, box, pairs):\n", " c0, c6_list = compute_leading_terms(positions,box) # compute fluctuated charges\n", - " Q_local = pme_generator.params[\"Q_local\"][pme_generator.map_atomtype]\n", + " Q_local = params[\"Q_local\"][pme_generator.map_atomtype]\n", " Q_local = Q_local.at[:,0].set(c0) # change fixed charge into fluctuated one\n", - " pol = pme_generator.params[\"pol\"][pme_generator.map_atomtype]\n", - " tholes = pme_generator.params[\"tholes\"][pme_generator.map_atomtype]\n", - " mScales = pme_generator.params[\"mScales\"]\n", - " pScales = pme_generator.params[\"pScales\"]\n", - " dScales = pme_generator.params[\"dScales\"]\n", + " pol = params[\"pol\"][pme_generator.map_poltype]\n", + " tholes = params[\"tholes\"][pme_generator.map_poltype]\n", + " mScales = params[\"mScales\"]\n", + " pScales = params[\"pScales\"]\n", + " dScales = params[\"dScales\"]\n", " E_pme = pme_generator.pme_force.get_energy(\n", " positions, \n", " box, \n", @@ -214,7 +212,7 @@ "metadata": {}, "outputs": [], "source": [ - "potential_fn = generate_calculator(pme_generator)\n", + "potential_fn = generate_calculator(pme_generator, params)\n", "ene = potential_fn(positions, box, pairs)\n", "print(ene)" ] @@ -236,7 +234,7 @@ "id": "c74539d4", "metadata": {}, "source": [ - "The running speed of the first pass is slow because JAX is trying to track the data flow and compile the code. Once the code is compiled, it is run much faster, until the shapes of the input parameters change, trigerring a recompilation. " + "The running speed of the first pass is slow because JAX is trying to track the data flow and compile the code. Once the code is compiled, it runs much faster, until the shapes of the input parameters change, trigerring a recompilation. " ] }, { @@ -248,6 +246,14 @@ "source": [ "print(-force_fn(positions, box, pairs))" ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "e87073c4", + "metadata": {}, + "outputs": [], + "source": [] } ], "metadata": { From 73d6984413aa9aadec92de11461fa32b351117e5 Mon Sep 17 00:00:00 2001 From: KuangYu Date: Sat, 13 Aug 2022 11:14:05 +0800 Subject: [PATCH 27/90] Update documents and the notebook in classical FF example --- docs/dev_guide/arch.md | 9 ++------- docs/user_guide/installation.md | 6 ++---- docs/user_guide/tutorial.md | 19 ++++++++++--------- docs/user_guide/usage.md | 20 +++++++++++--------- examples/classical/demo.ipynb | 16 +++++++++------- 5 files changed, 34 insertions(+), 36 deletions(-) diff --git a/docs/dev_guide/arch.md b/docs/dev_guide/arch.md index 793a9b8b8..4b1aa8c62 100644 --- a/docs/dev_guide/arch.md +++ b/docs/dev_guide/arch.md @@ -49,8 +49,8 @@ pme_generator = generators[1] potentials = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom) # pot_fn is the actual energy calculator -pot_disp = potentials[0] -pot_pme = potentials[1] +pot_disp = potentials.dmff_potentials['ADMPDispForce'] +pot_pme = potentials.dmff_potentials['ADMPPmeForce'] ``` `Hamiltonian` class performs the following operations during instantiation: @@ -59,11 +59,6 @@ pot_pme = potentials[1] * read AtomTypes tag, store AtomType of each atom; * for each Force tag, call corresponding `parseElement` method in `app.forcefield.parser` to parse itself, and register `generator`. -`app.forcefield.parser` is a `dict`, the keys are Force tag names, and the values are the `parseElement` method -of the corresponding `generator`. When `Hamiltonian` parses the XML file, it will use the tag name to look up the -corresponding `parseElement` method, then calls it to initialize the `generator` instance, which stores the raw -parameters from the XML file. You can access all the generators by the `getGenerators()` method in Hamiltonian. - ### 2.1.2 Generator Class diff --git a/docs/user_guide/installation.md b/docs/user_guide/installation.md index 4798144e7..79f6ea000 100644 --- a/docs/user_guide/installation.md +++ b/docs/user_guide/installation.md @@ -32,10 +32,8 @@ To test if DMFF is correctly installed, you can run the following commands in an You can also run the example scripts to test whether DMFF is installed correctly. ```bash -cd ./examples/water_1024 -python ./run_admp.py +cd ./examples/water_fullpol +python ./run.py -cd ./examples/water_pol_1024 -python ./run_admp.py ``` Note that the scripts will run slower than expect if `DO_JIT = True` in `dmff/settings.py`. This is because the programm will do the jit compilation when a function is invoked in the first time. diff --git a/docs/user_guide/tutorial.md b/docs/user_guide/tutorial.md index 9e4508658..d402ef0f0 100644 --- a/docs/user_guide/tutorial.md +++ b/docs/user_guide/tutorial.md @@ -130,15 +130,15 @@ Second, a `Hamiltonian` class should be initialized with XML file path from dmff.api import Hamiltonian H = Hamiltonian('forcefield.xml') rc = 4.0 # cutoff -system = H.createPotential(pdb.topology, nonbondedCutoff=rc) +pot = H.createPotential(pdb.topology, nonbondedCutoff=rc) ``` -The `Hamiltonian` class will parse tags in XML file and invoke corresponding potential functions. We can access those potentials in this way: +The `Hamiltonian` class will parse tags in XML file and invoke corresponding potential functions. We can access those potentials in the `Potential` object (`pot`) by the name of the corresponding force: ``` -bondE = H._potentials[0] -angleE = H._potentials[1] -nonBondE = H._potentials[2] +bondE = pot.dmff_potentials['HarmonicBondForce'] +angleE = pot.dmff_potentials['HarmonicAngleForce'] +nonBondE = pot.dmff_potentials['NonbondedForce'] ``` > Note: only when the `createPotential` method is called can potentials be obtained @@ -167,12 +167,13 @@ dr = nblist.dr # distance vector `pairs` is a `(N, 2)` shape array, which indicates the index of atom i and atom j. ATTENTION: pairs array contains many **invalid** index. For example, in this case, we only have 6 atoms and pairs' shape maybe `(18, 2)`. And even there are three `[6, 6]` pairs which are obviously out of range. Because `jax-md` takes advantage of the feature of Jax.numpy, which will not throw an error when the index out of range, and return the [last element](https://jax.readthedocs.io/en/latest/notebooks/Common_Gotchas_in_JAX.html#out-of-bounds-indexing). -Finally, we can calculate energy and force using the aforementioned potential: +THe force field parameters are stored as a dictionary and can be accessed from Hamiltonian. Using it, we can calculate energy and force using the aforementioned potential: ``` -print("Bond:", value_and_grad(bondE)(positions, box, pairs, H.getGenerators()[0].params)) -print("Angle:", value_and_grad(angleE)(positions, box, pairs, H.getGenerators()[1].params)) -print('NonBonded:', value_and_grad(nonBondE)(positions, box, pairs, H.getGenerators()[2].params)) +params = H.getParameters() +print("Bond:", value_and_grad(bondE)(positions, box, pairs, params)) +print("Angle:", value_and_grad(angleE)(positions, box, pairs, params)) +print('NonBonded:', value_and_grad(nonBondE)(positions, box, pairs, params)) ``` also, we can write a simple gradient descent to optimize parameters: diff --git a/docs/user_guide/usage.md b/docs/user_guide/usage.md index 972ff106d..8f6b00a82 100644 --- a/docs/user_guide/usage.md +++ b/docs/user_guide/usage.md @@ -12,7 +12,8 @@ app.Topology.loadBondDefinitions("lig-top.xml") pdb = app.PDBFile("lig.pdb") ff = Hamiltonian("gaff-2.11.xml", "lig-prm.xml") potentials = ff.createPotential(pdb.topology) -for pot in potentials: +for k in potentials.dmff_potentials.keys(): + pot = potentials.dmff_potentials[k] print(pot) ``` In this example, `lig.pdb` is the PDB file containing atomic coordinates, and `lig-top.xml` specifying bond connections within a molecule and this information is required by `openmm.app` to generate molecular topology. Note that this file is not always required, if bond conncections are defined in .pdb file by `CONNECT` keyword. `gaff-2.11.xml` contains GAFF2 force field parameters (bonds, angles, torsion and vdW), and `lig-prm.xml` contains atomic partial charges (GAFF2 requests a user-defined charge assignment process). This xml format is compatitable with OpenMM definitions, and a detailed description can be found in [OpenMM user guide](`http://docs.openmm.org/latest/userguide/application/05_creating_ffs.html`) or [XML-format force fields](./xml_spec.md) section. @@ -24,9 +25,10 @@ If you run this script in `examples/classical`, you will get the following outpu .potential_fn at 0x18509b790> .potential_fn at 0x18509baf0> ``` -The force field parameters are stored as a Python dict in the `param` attribute of force generators. +The force field parameters are stored as a Python dict in the Hamiltonian. ```python -nbparam = ff.getGenerators()[3].params +params = ff.getParameters() +nbparam = params['NonbondedForce'] nbparam ``` @@ -59,13 +61,13 @@ Note that in order to take advantages of the auto-differentiable implementation The potential energy function will give energy (a scalar, in kJ/mol) as output: ```python -nbfunc = potentials[3] -nbene = nbfunc(positions, box, pairs, nbparam) +nbfunc = potentials.dmff_potentials['NonbondedForce'] +nbene = nbfunc(positions, box, pairs, params) print(nbene) ``` If everything works fine, you will get `-425.41412` as a result. In addition, you can also use `getPotentialFunc()` and `getParameters()` to obtain the whole potential energy function and force field parameter set, instead of seperated functions for different energy terms. ```python -efunc = ff.getPotentialFunc() +efunc = potentials.getPotentialFunc() params = ff.getParameters() totene = efunc(positions, box, pairs, params) ``` @@ -81,8 +83,8 @@ force = -pos_grad_func(positions, box, pairs, params) Similarly, the derivative of energy with regard to force field parameters can also be computed easily. ``` param_grad_func = jax.grad(nbfunc, argnums=-1) -pgrad = param_grad_func(positions, box, pairs, nbparam) -print(pgrad["charge"]) +pgrad = param_grad_func(positions, box, pairs, params) +print(pgrad["NonbondedForce"]["charge"]) ``` ```python @@ -100,4 +102,4 @@ print(pgrad["charge"]) 575.85767 606.74744 394.40845 549.84033 556.4724 485.1427 512.1267 558.55896 560.4667 562.812 333.74194 ] -``` \ No newline at end of file +``` diff --git a/examples/classical/demo.ipynb b/examples/classical/demo.ipynb index 0de988b5b..6671e310f 100644 --- a/examples/classical/demo.ipynb +++ b/examples/classical/demo.ipynb @@ -86,7 +86,8 @@ " pdb.topology,\n", " nonbondedMethod=app.NoCutoff\n", ")\n", - "for pot in potentials:\n", + "for k in potentials.dmff_potentials.keys():\n", + " pot = potentials.dmff_potentials[k]\n", " print(pot)" ] }, @@ -103,7 +104,8 @@ "metadata": {}, "outputs": [], "source": [ - "nbparam = ff.getGenerators()[3].params\n", + "params = ff.getParameters()\n", + "nbparam = params['NonbondedForce']\n", "nbparam[\"charge\"] # also \"epsilon\", \"sigma\" etc. keys" ] }, @@ -132,8 +134,8 @@ "nbList = NeighborList(box, rc=4)\n", "nbList.allocate(positions)\n", "pairs = nbList.pairs\n", - "nbfunc = potentials[-1]\n", - "energy = nbfunc(positions, box, pairs, ff.getGenerators()[-1].params)\n", + "nbfunc = potentials.dmff_potentials['NonbondedForce']\n", + "energy = nbfunc(positions, box, pairs, params)\n", "print(energy)\n", "print(pairs)" ] @@ -151,7 +153,7 @@ "metadata": {}, "outputs": [], "source": [ - "efunc = ff.getPotentialFunc()\n", + "efunc = potentials.getPotentialFunc()\n", "params = ff.getParameters()\n", "totene = efunc(positions, box, pairs, params)\n", "totene" @@ -189,8 +191,8 @@ "outputs": [], "source": [ "param_grad_func = jax.grad(nbfunc, argnums=-1)\n", - "pgrad = param_grad_func(positions, box, pairs, nbparam)\n", - "pgrad[\"charge\"]" + "pgrad = param_grad_func(positions, box, pairs, params)\n", + "pgrad[\"NonbondedForce\"][\"charge\"]" ] } ], From 0ce4406e918447ae74ebfeff7337353a92a4741e Mon Sep 17 00:00:00 2001 From: KuangYu Date: Tue, 23 Aug 2022 14:51:48 +0800 Subject: [PATCH 28/90] Fix bug in nblist module --- dmff/common/nblist.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/dmff/common/nblist.py b/dmff/common/nblist.py index 9f1dbd8c1..f1239bbfe 100644 --- a/dmff/common/nblist.py +++ b/dmff/common/nblist.py @@ -2,6 +2,7 @@ from jax_md import space, partition from dmff.utils import jit_condition from dmff.utils import regularize_pairs +from jax import jit class NeighborList: @@ -45,8 +46,9 @@ def update(self, positions: jnp.ndarray): """ # jit_deco = jit_condition() # jit_deco(self.nblist.update)(positions) - self.nblist.update(positions) - + self.nblist = self.nblist.update(positions) + if self.nblist.did_buffer_overflow: + self.allocate(positions) return self.nblist @property From 493266064bc086461de05eb45cb0bd3592544c29 Mon Sep 17 00:00:00 2001 From: KuangYu Date: Tue, 23 Aug 2022 14:55:55 +0800 Subject: [PATCH 29/90] change allocate --- dmff/common/nblist.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dmff/common/nblist.py b/dmff/common/nblist.py index f1239bbfe..1c19a160a 100644 --- a/dmff/common/nblist.py +++ b/dmff/common/nblist.py @@ -48,7 +48,7 @@ def update(self, positions: jnp.ndarray): # jit_deco(self.nblist.update)(positions) self.nblist = self.nblist.update(positions) if self.nblist.did_buffer_overflow: - self.allocate(positions) + self.nblist = self.neighborlist_fn.allocate(positions) return self.nblist @property From 52d883057066f3cdb86e4b4d3ca7cb7c0e5addef Mon Sep 17 00:00:00 2001 From: Roy-Kid Date: Tue, 23 Aug 2022 20:59:21 +0800 Subject: [PATCH 30/90] fix: fix nblist jit-related bug --- dmff/common/covalent_map.py | 1 + dmff/common/nblist.py | 15 +++++++++++---- tests/test_common/test_nblist.py | 19 +++++++++++++++++-- 3 files changed, 29 insertions(+), 6 deletions(-) create mode 100644 dmff/common/covalent_map.py diff --git a/dmff/common/covalent_map.py b/dmff/common/covalent_map.py new file mode 100644 index 000000000..7968e8b07 --- /dev/null +++ b/dmff/common/covalent_map.py @@ -0,0 +1 @@ +# TODO: wrapper of jax.experimental.sparse.BCOO \ No newline at end of file diff --git a/dmff/common/nblist.py b/dmff/common/nblist.py index 1c19a160a..3c6a42745 100644 --- a/dmff/common/nblist.py +++ b/dmff/common/nblist.py @@ -44,11 +44,7 @@ def update(self, positions: jnp.ndarray): Returns: jax_md.partition.NeighborList """ - # jit_deco = jit_condition() - # jit_deco(self.nblist.update)(positions) self.nblist = self.nblist.update(positions) - if self.nblist.did_buffer_overflow: - self.nblist = self.neighborlist_fn.allocate(positions) return self.nblist @property @@ -102,3 +98,14 @@ def distance(self): """ return jnp.linalg.norm(self.dr, axis=1) + + @property + def did_buffer_overflow(self)->bool: + """ + if the neighborlist buffer overflowed, return True + + Returns + ------- + boolen + """ + return self.nblist.did_buffer_overflow \ No newline at end of file diff --git a/tests/test_common/test_nblist.py b/tests/test_common/test_nblist.py index d5f709103..a74ce811e 100644 --- a/tests/test_common/test_nblist.py +++ b/tests/test_common/test_nblist.py @@ -1,8 +1,8 @@ import pytest import jax.numpy as jnp - +from jax import jit from dmff import NeighborList - +from dmff.utils import jit_condition class TestNeighborList: @@ -22,6 +22,21 @@ def test_nblist_init(self): nbobj.allocate(positions) yield nbobj + def test_jit_update(self, nblist): + + positions = jnp.array([ + [12.434, 3.404, 1.540], + [13.030, 2.664, 1.322], + [12.312, 3.814, 0.660], + [14.216, 1.424, 1.103], + [14.246, 1.144, 2.054], + [15.155, 1.542, 0.910] + ]) + + jit(nblist.update)(positions) # pass + jit(nblist.update)(positions) # pass + + def test_update(self, nblist): positions = jnp.array([ From 149d6cac9978c13920760ac581868fd41bfe33f1 Mon Sep 17 00:00:00 2001 From: Roy-Kid Date: Thu, 1 Sep 2022 16:04:44 +0800 Subject: [PATCH 31/90] fix: test sequence in test_nblist.py --- tests/test_common/test_nblist.py | 27 ++++++++++++++------------- 1 file changed, 14 insertions(+), 13 deletions(-) diff --git a/tests/test_common/test_nblist.py b/tests/test_common/test_nblist.py index a74ce811e..789e25eba 100644 --- a/tests/test_common/test_nblist.py +++ b/tests/test_common/test_nblist.py @@ -22,19 +22,6 @@ def test_nblist_init(self): nbobj.allocate(positions) yield nbobj - def test_jit_update(self, nblist): - - positions = jnp.array([ - [12.434, 3.404, 1.540], - [13.030, 2.664, 1.322], - [12.312, 3.814, 0.660], - [14.216, 1.424, 1.103], - [14.246, 1.144, 2.054], - [15.155, 1.542, 0.910] - ]) - - jit(nblist.update)(positions) # pass - jit(nblist.update)(positions) # pass def test_update(self, nblist): @@ -67,3 +54,17 @@ def test_dr(self, nblist): def test_distance(self, nblist): assert nblist.distance.shape == (15, ) + + def test_jit_update(self, nblist): + + positions = jnp.array([ + [12.434, 3.404, 1.540], + [13.030, 2.664, 1.322], + [12.312, 3.814, 0.660], + [14.216, 1.424, 1.103], + [14.246, 1.144, 2.054], + [15.155, 1.542, 0.910] + ]) + + jit(nblist.update)(positions) # pass + jit(nblist.update)(positions) # pass From c749bab6defc44b8ecfb15bab9206e0681dea6d0 Mon Sep 17 00:00:00 2001 From: KuangYu Date: Sat, 3 Sep 2022 15:26:26 +0800 Subject: [PATCH 32/90] Fix bug in Slater ISA short range interaction --- dmff/api.py | 34 +- dmff/sgnn/graph.py | 4 +- examples/peg_slater_isa/check.py | 27 +- examples/peg_slater_isa/fit.py | 12 +- examples/peg_slater_isa/log_fit.0 | 16641 ++++++++++++++++++++++ examples/peg_slater_isa/params.0.pickle | Bin 0 -> 1562 bytes examples/peg_slater_isa/params.pickle | Bin 1410 -> 1562 bytes examples/peg_slater_isa/res_dhf.xvg | 503 + examples/peg_slater_isa/res_disp.xvg | 503 + examples/peg_slater_isa/res_es.xvg | 503 + examples/peg_slater_isa/res_ex.xvg | 503 + examples/peg_slater_isa/res_pol.xvg | 503 + examples/peg_slater_isa/res_tot.xvg | 503 + 13 files changed, 19721 insertions(+), 15 deletions(-) create mode 100644 examples/peg_slater_isa/log_fit.0 create mode 100644 examples/peg_slater_isa/params.0.pickle create mode 100644 examples/peg_slater_isa/res_dhf.xvg create mode 100644 examples/peg_slater_isa/res_disp.xvg create mode 100644 examples/peg_slater_isa/res_es.xvg create mode 100644 examples/peg_slater_isa/res_ex.xvg create mode 100644 examples/peg_slater_isa/res_pol.xvg create mode 100644 examples/peg_slater_isa/res_tot.xvg diff --git a/dmff/api.py b/dmff/api.py index b4210c0f0..40ac261fc 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -507,7 +507,7 @@ def getJaxPotential(self): class SlaterExGenerator: r""" This one computes the Slater-ISA type exchange interaction - u = \sum_ij A * (1/3*(Br)^2 + Br + 1) + u = \sum_ij A * (1/3*(Br)^2 + Br + 1) * exp(-B * r) """ def __init__(self, ff): self.name = "SlaterExForce" @@ -590,20 +590,46 @@ def __init__(self, ff): super().__init__(ff) self.name = "SlaterSrEsForce" + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, + args): + + n_atoms = len(data.atoms) + # build index map + map_atomtype = np.zeros(n_atoms, dtype=int) + for i in range(n_atoms): + atype = data.atomType[data.atoms[i]] + map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] + self.map_atomtype = map_atomtype + # build covalent map + covalent_map = build_covalent_map(data, 6) + + pot_fn_sr = generate_pairwise_interaction(slater_sr_kernel, + covalent_map, + static_args={}) + def potential_fn(positions, box, pairs, params): + params = params[self.name] + mScales = params["mScales"] + a_list = params["A"][map_atomtype] + b_list = params["B"][map_atomtype] / 10 # nm^-1 to A^-1 + + # add minus sign + return - pot_fn_sr(positions, box, pairs, mScales, a_list, b_list) + self._jaxPotential = potential_fn + -class SlaterSrPolGenerator(SlaterExGenerator): +class SlaterSrPolGenerator(SlaterSrEsGenerator): def __init__(self, ff): super().__init__(ff) self.name = "SlaterSrPolForce" -class SlaterSrDispGenerator(SlaterExGenerator): +class SlaterSrDispGenerator(SlaterSrEsGenerator): def __init__(self, ff): super().__init__(ff) self.name = "SlaterSrDispForce" -class SlaterDhfGenerator(SlaterExGenerator): +class SlaterDhfGenerator(SlaterSrEsGenerator): def __init__(self, ff): super().__init__(ff) self.name = "SlaterDhfForce" diff --git a/dmff/sgnn/graph.py b/dmff/sgnn/graph.py index c4cf25811..d0dc541e4 100755 --- a/dmff/sgnn/graph.py +++ b/dmff/sgnn/graph.py @@ -1,15 +1,13 @@ #!/usr/bin/env python -import copy import sys from functools import partial from itertools import permutations, product -import jax import jax.numpy as jnp import MDAnalysis as mda import numpy as np from dmff.admp.pairwise import distribute_scalar, distribute_v3 -from dmff.admp.spatial import pbc_shift, v_pbc_shift +from dmff.admp.spatial import pbc_shift from dmff.utils import jit_condition from jax import vmap diff --git a/examples/peg_slater_isa/check.py b/examples/peg_slater_isa/check.py index 2c2eaebee..dea339b87 100755 --- a/examples/peg_slater_isa/check.py +++ b/examples/peg_slater_isa/check.py @@ -150,9 +150,16 @@ sids = list(data.keys()) sids.sort() + ofile_tot = open('res_tot.xvg', 'w') + ofile_es = open('res_es.xvg', 'w') + ofile_ex = open('res_ex.xvg', 'w') + ofile_pol = open('res_pol.xvg', 'w') + ofile_disp = open('res_disp.xvg', 'w') + ofile_dhf = open('res_dhf.xvg', 'w') # run test - # for sid in sids: - for sid in ['000']: + for sid in sids: + print(sid) + # for sid in ['000']: scan_res = data[sid] scan_res_sr = data_sr[sid] scan_res_lr = data_lr[sid] @@ -241,4 +248,18 @@ E_tot_sr = (E_sr_es + E_dmp_es) + (E_ex) + (E_sr_pol) + (E_sr_disp + E_dmp_disp) + (E_dhf) E_tot_lr = E_es + E_pol + E_disp - print(ipt, E_tot, E_tot_ref) + # if E_tot < 30: + # e_es = (E_es + E_sr_es + E_dmp_es) + # e_ex = (E_ex) + # e_pol = (E_pol + E_sr_pol) + # e_disp = (E_disp + E_dmp_disp + E_sr_disp) + # e_dhf = (E_dhf) + # print(E_tot_ref, E_tot_ref, E_tot, file=ofile_tot) + # print(E_es_ref, E_es_ref, e_es, file=ofile_es) + # print(E_ex_ref, E_ex_ref, e_ex, file=ofile_ex) + # print(E_pol_ref, E_pol_ref, e_pol, file=ofile_pol) + # print(E_disp_ref, E_disp_ref, e_disp, file=ofile_disp) + # print(E_dhf_ref, E_dhf_ref, e_dhf, file=ofile_dhf) + + if E_tot < 30: + print(E_tot_ref, E_tot_ref, E_tot) diff --git a/examples/peg_slater_isa/fit.py b/examples/peg_slater_isa/fit.py index e053fda62..669dfe364 100755 --- a/examples/peg_slater_isa/fit.py +++ b/examples/peg_slater_isa/fit.py @@ -18,7 +18,8 @@ if __name__ == '__main__': - restart = 'params.1.pickle' # None + restart = 'params.0.pickle' # None + # restart = None ff = 'forcefield.xml' pdb_AB = PDBFile('peg2_dimer.pdb') pdb_A = PDBFile('peg2.pdb') @@ -113,7 +114,7 @@ params0 = H_AB.getParameters() # construct total force field params comps = ['ex', 'es', 'pol', 'disp', 'dhf', 'tot'] - weights_comps = jnp.array([0.001, 0.001, 0.001, 0.001, 0.001, 1.0]) + weights_comps = jnp.array([0.1, 0.1, 0.1, 0.1, 0.1, 1.0]) if restart is None: params = {} sr_forces = { @@ -278,7 +279,8 @@ def MSELoss(params, scan_res): with open('data_sr.pickle', 'rb') as ifile: data = pickle.load(ifile) - err, gradients = value_and_grad(MSELoss, argnums=(0))(params, data['000']) + MSELoss_grad = jit(value_and_grad(MSELoss, argnums=(0))) + err, gradients = MSELoss_grad(params, data['000']) sids = np.array(list(data.keys())) @@ -292,7 +294,7 @@ def mask_fn(grads): return grads # start to do optmization - lr = 0.001 + lr = 0.01 optimizer = optax.adam(lr) opt_state = optimizer.init(params) @@ -300,7 +302,7 @@ def mask_fn(grads): for i_epoch in range(n_epochs): np.random.shuffle(sids) for sid in sids: - loss, grads = value_and_grad(MSELoss, argnums=(0))(params, data[sid]) + loss, grads = MSELoss_grad(params, data[sid]) grads = mask_fn(grads) print(loss) sys.stdout.flush() diff --git a/examples/peg_slater_isa/log_fit.0 b/examples/peg_slater_isa/log_fit.0 new file mode 100644 index 000000000..bfb334200 --- /dev/null +++ b/examples/peg_slater_isa/log_fit.0 @@ -0,0 +1,16641 @@ +653.95844 +672.26874 +126.848206 +594.3582 +1157.5469 +682.9698 +718.8617 +264.11563 +960.3556 +1690.8436 +376.55472 +285.93515 +520.67053 +1044.9012 +790.4969 +707.5106 +1049.2854 +654.72205 +564.25336 +940.87244 +372.9566 +361.0565 +1960.3661 +368.90802 +333.2742 +1047.4973 +771.1105 +992.77844 +333.64862 +1194.3595 +852.1348 +797.2365 +888.2142 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+-0.13296338028500002 -0.13296338028500002 -0.1329267 From a675599968b179098fdc6bb043c465505c0479f5 Mon Sep 17 00:00:00 2001 From: Roy-Kid Date: Sat, 3 Sep 2022 17:01:24 +0800 Subject: [PATCH 33/90] update: all tests pass --- dmff/admp/disp_pme.py | 18 ++++++------ dmff/admp/pairwise.py | 7 ++--- dmff/admp/pme.py | 26 ++++++++--------- dmff/api.py | 33 ++++++++------------- dmff/classical/fep.py | 16 ++++------ dmff/classical/inter.py | 28 +++++++----------- dmff/common/covalent_map.py | 1 - dmff/common/nblist.py | 13 ++++++--- tests/test_admp/test_compute.py | 13 +++++---- tests/test_classical/test_coul.py | 44 +++++++++++++++++++--------- tests/test_classical/test_fep.py | 6 ++-- tests/test_classical/test_gaff2.py | 47 ++++++++++++++++++++---------- tests/test_classical/test_lj.py | 31 +++++++++++++------- tests/test_common/test_nblist.py | 42 +++++++++++++++++--------- 14 files changed, 182 insertions(+), 143 deletions(-) delete mode 100644 dmff/common/covalent_map.py diff --git a/dmff/admp/disp_pme.py b/dmff/admp/disp_pme.py index 722bf22fb..68c8aea41 100755 --- a/dmff/admp/disp_pme.py +++ b/dmff/admp/disp_pme.py @@ -17,8 +17,8 @@ class ADMPDispPmeForce: The so called "environment paramters" means parameters that do not need to be differentiable ''' - def __init__(self, box, covalent_map, rc, ethresh, pmax, lpme=True): - self.covalent_map = covalent_map + def __init__(self, box, rc, ethresh, pmax, lpme=True): + self.rc = rc self.ethresh = ethresh self.pmax = pmax @@ -44,7 +44,7 @@ def __init__(self, box, covalent_map, rc, ethresh, pmax, lpme=True): def generate_get_energy(self): def get_energy(positions, box, pairs, c_list, mScales): return energy_disp_pme(positions, box, pairs, - c_list, mScales, self.covalent_map, + c_list, mScales, self.kappa, self.K1, self.K2, self.K3, self.pmax, self.d6_recip, self.d8_recip, self.d10_recip, lpme=self.lpme) return get_energy @@ -78,7 +78,7 @@ def refresh_calculators(self): def energy_disp_pme(positions, box, pairs, - c_list, mScales, covalent_map, + c_list, mScales, kappa, K1, K2, K3, pmax, recip_fn6, recip_fn8, recip_fn10, lpme=True): ''' @@ -115,7 +115,7 @@ def energy_disp_pme(positions, box, pairs, if lpme is False: kappa = 0 - ene_real = disp_pme_real(positions, box, pairs, c_list, mScales, covalent_map, kappa, pmax) + ene_real = disp_pme_real(positions, box, pairs, c_list, mScales, kappa, pmax) if lpme: ene_recip = recip_fn6(positions, box, c_list[:, 0, jnp.newaxis]) @@ -132,7 +132,7 @@ def energy_disp_pme(positions, box, pairs, def disp_pme_real(positions, box, pairs, c_list, - mScales, covalent_map, + mScales, kappa, pmax): ''' This function calculates the dispersion real space energy @@ -162,16 +162,16 @@ def disp_pme_real(positions, box, pairs, # expand pairwise parameters # pairs = pairs[pairs[:, 0] < pairs[:, 1]] - pairs = regularize_pairs(pairs) + pairs = pairs.at[:, :2].set(regularize_pairs(pairs[:, :2])) box_inv = jnp.linalg.inv(box) ri = distribute_v3(positions, pairs[:, 0]) rj = distribute_v3(positions, pairs[:, 1]) - nbonds = covalent_map[pairs[:, 0], pairs[:, 1]] + nbonds = pairs[:, 2] mscales = distribute_scalar(mScales, nbonds-1) - buffer_scales = pair_buffer_scales(pairs) + buffer_scales = pair_buffer_scales(pairs[:, :2]) mscales = mscales * buffer_scales ci = distribute_dispcoeff(c_list, pairs[:, 0]) diff --git a/dmff/admp/pairwise.py b/dmff/admp/pairwise.py index c0adc0837..3a870e4ba 100755 --- a/dmff/admp/pairwise.py +++ b/dmff/admp/pairwise.py @@ -44,7 +44,7 @@ def distribute_dispcoeff(c_list, index): def distribute_matrix(multipoles,index1,index2): return multipoles[index1,index2] -def generate_pairwise_interaction(pair_int_kernel, covalent_map, static_args): +def generate_pairwise_interaction(pair_int_kernel, static_args): ''' This is a calculator generator for pairwise interaction @@ -53,9 +53,6 @@ def generate_pairwise_interaction(pair_int_kernel, covalent_map, static_args): function type (dr, m, p1i, p1j, p2i, p2j) -> energy : the vectorized kernel function, dr is the distance, m is the topological scaling factor, p1i, p1j, p2i, p2j are pairwise parameters - covalent_map: - Na * Na, int: the covalent_map matrix that marks the topological distances between atoms - static_args: dict: a dictionary that stores all static global parameters (such as lmax, kappa, etc) @@ -73,7 +70,7 @@ def pair_int(positions, box, pairs, mScales, *atomic_params): rj = distribute_v3(positions, pairs[:, 1]) # ri = positions[pairs[:, 0]] # rj = positions[pairs[:, 1]] - nbonds = covalent_map[pairs[:, 0], pairs[:, 1]] + nbonds = pairs[:, 3] mscales = distribute_scalar(mScales, nbonds-1) buffer_scales = pair_buffer_scales(pairs) diff --git a/dmff/admp/pme.py b/dmff/admp/pme.py index 960ee5cd6..ac431aa49 100755 --- a/dmff/admp/pme.py +++ b/dmff/admp/pme.py @@ -42,7 +42,7 @@ class ADMPPmeForce: The so called "environment paramters" means parameters that do not need to be differentiable ''' - def __init__(self, box, axis_type, axis_indices, covalent_map, rc, ethresh, lmax, lpol=False, lpme=True, steps_pol=None): + def __init__(self, box, axis_type, axis_indices, rc, ethresh, lmax, lpol=False, lpme=True, steps_pol=None): ''' Initialize the ADMPPmeForce calculator. @@ -51,8 +51,6 @@ def __init__(self, box, axis_type, axis_indices, covalent_map, rc, ethresh, lmax (3, 3) float, box size in row axis_type: (na,) int, types of local axis (bisector, z-then-x etc.) - covalent_map: - (na, na) int, covalent map matrix, labels the topological distances between atoms rc: float: cutoff distance ethresh: @@ -91,10 +89,10 @@ def __init__(self, box, axis_type, axis_indices, covalent_map, rc, ethresh, lmax self.K2 = K2 self.K3 = K3 self.pme_order = 6 - self.covalent_map = covalent_map self.lpol = lpol self.steps_pol = steps_pol - self.n_atoms = int(covalent_map.shape[0]) # len(axis_type) + # self.n_atoms = int(covalent_map.shape[0]) # len(axis_type) + self.n_atoms = len(axis_type) # setup calculators self.refresh_calculators() @@ -107,7 +105,7 @@ def generate_get_energy(self): def get_energy(positions, box, pairs, Q_local, mScales): return energy_pme(positions, box, pairs, Q_local, None, None, None, - mScales, None, None, self.covalent_map, + mScales, None, None, self.construct_local_frames, self.pme_recip, self.kappa, self.K1, self.K2, self.K3, self.lmax, False, lpme=self.lpme) return get_energy @@ -116,7 +114,7 @@ def get_energy(positions, box, pairs, Q_local, mScales): def energy_fn(positions, box, pairs, Q_local, Uind_global, pol, tholes, mScales, pScales, dScales): return energy_pme(positions, box, pairs, Q_local, Uind_global, pol, tholes, - mScales, pScales, dScales, self.covalent_map, + mScales, pScales, dScales, self.construct_local_frames, self.pme_recip, self.kappa, self.K1, self.K2, self.K3, self.lmax, True, lpme=self.lpme) self.energy_fn = energy_fn @@ -284,7 +282,7 @@ def setup_ewald_parameters( # @jit_condition(static_argnums=()) def energy_pme(positions, box, pairs, Q_local, Uind_global, pol, tholes, - mScales, pScales, dScales, covalent_map, + mScales, pScales, dScales, construct_local_frame_fn, pme_recip_fn, kappa, K1, K2, K3, lmax, lpol, lpme=True): ''' This is the top-level wrapper for multipole PME @@ -353,10 +351,10 @@ def energy_pme(positions, box, pairs, if lpol: ene_real = pme_real(positions, box, pairs, Q_global, U_ind, pol, tholes, - mScales, pScales, dScales, covalent_map, kappa, lmax, True) + mScales, pScales, dScales, kappa, lmax, True) else: ene_real = pme_real(positions, box, pairs, Q_global, None, None, None, - mScales, None, None, covalent_map, kappa, lmax, False) + mScales, None, None, kappa, lmax, False) if lpme: ene_recip = pme_recip_fn(positions, box, Q_global_tot) @@ -747,7 +745,7 @@ def pme_real_kernel(dr, qiQI, qiQJ, qiUindI, qiUindJ, thole1, thole2, dmp, mscal # @jit_condition(static_argnums=(7)) def pme_real(positions, box, pairs, Q_global, Uind_global, pol, tholes, - mScales, pScales, dScales, covalent_map, + mScales, pScales, dScales, kappa, lmax, lpol): ''' This is the real space PME calculate function @@ -786,14 +784,14 @@ def pme_real(positions, box, pairs, Output: ene: pme realspace energy ''' - pairs = regularize_pairs(pairs) - buffer_scales = pair_buffer_scales(pairs) + pairs = pairs.at[:, :2].set(regularize_pairs(pairs[:, :2])) + buffer_scales = pair_buffer_scales(pairs[:, :2]) box_inv = jnp.linalg.inv(box) r1 = distribute_v3(positions, pairs[:, 0]) r2 = distribute_v3(positions, pairs[:, 1]) Q_extendi = distribute_multipoles(Q_global, pairs[:, 0]) Q_extendj = distribute_multipoles(Q_global, pairs[:, 1]) - nbonds = distribute_matrix(covalent_map,pairs[:, 0],pairs[:, 1]) + nbonds = pairs[:, 2] #nbonds = covalent_map[pairs[:, 0], pairs[:, 1]] indices = nbonds-1 mscales = distribute_scalar(mScales, indices) diff --git a/dmff/api.py b/dmff/api.py index b4210c0f0..b35e18240 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -154,7 +154,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] self.map_atomtype = map_atomtype # build covalent map - covalent_map = build_covalent_map(data, 6) + self.covalent_map = build_covalent_map(data, 6) # here box is only used to setup ewald parameters, no need to be differentiable a, b, c = system.getDefaultPeriodicBoxVectors() box = jnp.array([a._value, b._value, c._value]) * 10 @@ -166,7 +166,6 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, self.ethresh = args["ethresh"] Force_DispPME = ADMPDispPmeForce(box, - covalent_map, rc, self.ethresh, self.pmax, @@ -174,7 +173,6 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, self.disp_pme_force = Force_DispPME pot_fn_lr = Force_DispPME.get_energy pot_fn_sr = generate_pairwise_interaction(TT_damping_qq_c6_kernel, - covalent_map, static_args={}) def potential_fn(positions, box, pairs, params): @@ -294,7 +292,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, self.map_atomtype = map_atomtype # build covalent map - covalent_map = build_covalent_map(data, 6) + self.covalent_map = build_covalent_map(data, 6) # here box is only used to setup ewald parameters, no need to be differentiable a, b, c = system.getDefaultPeriodicBoxVectors() @@ -306,7 +304,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, if "ethresh" in args: self.ethresh = args["ethresh"] - disp_force = ADMPDispPmeForce(box, covalent_map, rc, self.ethresh, + disp_force = ADMPDispPmeForce(box, rc, self.ethresh, self.pmax, self.lpme) self.disp_force = disp_force pot_fn_lr = disp_force.get_energy @@ -389,10 +387,9 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, self.map_atomtype = map_atomtype # build covalent map - covalent_map = build_covalent_map(data, 6) + self.covalent_map = build_covalent_map(data, 6) pot_fn_sr = generate_pairwise_interaction(TT_damping_qq_kernel, - covalent_map, static_args={}) def potential_fn(positions, box, pairs, params): @@ -475,11 +472,10 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] self.map_atomtype = map_atomtype # build covalent map - covalent_map = build_covalent_map(data, 6) + self.covalent_map = build_covalent_map(data, 6) # WORKING pot_fn_sr = generate_pairwise_interaction(slater_disp_damping_kernel, - covalent_map, static_args={}) def potential_fn(positions, box, pairs, params): @@ -559,10 +555,9 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] self.map_atomtype = map_atomtype # build covalent map - covalent_map = build_covalent_map(data, 6) + self.covalent_map = build_covalent_map(data, 6) pot_fn_sr = generate_pairwise_interaction(slater_sr_kernel, - covalent_map, static_args={}) def potential_fn(positions, box, pairs, params): @@ -834,7 +829,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, rc = nonbondedCutoff.value_in_unit(unit.angstrom) # build covalent map - covalent_map = build_covalent_map(data, 6) + self.covalent_map = covalent_map = build_covalent_map(data, 6) # build intra-molecule axis # the following code is the direct transplant of forcefield.py in openmm 7.4.0 @@ -1048,7 +1043,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, self.step_pol = args["step_pol"] pme_force = ADMPPmeForce(box, self.axis_types, self.axis_indices, - covalent_map, rc, self.ethresh, self.lmax, + rc, self.ethresh, self.lmax, self.lpol, self.lpme, self.step_pol) self.pme_force = pme_force @@ -1719,7 +1714,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, map_nbfix = [] map_nbfix = np.array(map_nbfix, dtype=int).reshape((-1, 2)) - colv_map = build_covalent_map(data, 6) + self.covalent_map = build_covalent_map(data, 6) if unit.is_quantity(nonbondedCutoff): r_cut = nonbondedCutoff.value_in_unit(unit.nanometer) @@ -1778,7 +1773,6 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, r_cut, map_lj, map_nbfix, - colv_map, isSwitch=ifSwitch, isPBC=ifPBC, isNoCut=isNoCut) @@ -1787,7 +1781,6 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, r_cut, map_lj, map_nbfix, - colv_map, isSwitch=ifSwitch, isPBC=ifPBC, isNoCut=isNoCut, @@ -1819,7 +1812,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, assert np.sum(countMat) == len(map_lj) * (len(map_lj) - 1) // 2 colv_pairs = np.argwhere( - np.logical_and(colv_map > 0, colv_map <= 3)) + np.logical_and(self.covalent_map > 0, self.covalent_map <= 3)) for pair in colv_pairs: if pair[0] <= pair[1]: tmp = (map_lj[pair[0]], map_lj[pair[1]]) @@ -1844,19 +1837,17 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, # use Reaction Field coulforce = CoulReactionFieldForce(r_cut, map_charge, - colv_map, isPBC=ifPBC) if nonbondedMethod is app.NoCutoff: # use NoCutoff - coulforce = CoulNoCutoffForce(map_charge, colv_map) + coulforce = CoulNoCutoffForce(map_charge) else: - coulforce = CoulombPMEForce(r_cut, map_charge, colv_map, kappa, + coulforce = CoulombPMEForce(r_cut, map_charge, kappa, (K1, K2, K3)) else: assert nonbondedMethod is app.PME, "Only PME is supported in free energy calculations" coulforce = CoulombPMEFreeEnergyForce(r_cut, map_charge, - colv_map, kappa, (K1, K2, K3), coulLambda, ifStateA=ifStateA, diff --git a/dmff/classical/fep.py b/dmff/classical/fep.py index 6f8e39b8e..3d50f6d5c 100644 --- a/dmff/classical/fep.py +++ b/dmff/classical/fep.py @@ -44,7 +44,6 @@ def __init__( r_cut, map_prm, map_nbfix, - colvmap, isSwitch: bool = False, isPBC: bool = True, isNoCut: bool = False, @@ -66,7 +65,6 @@ def __init__( self.ifPBC = isPBC self.ifNoCut = isNoCut assert not isNoCut, f"NoCut is not supported for free energy calculations" - self.colvmap = colvmap # free energy self.feLambda = feLambda @@ -82,8 +80,8 @@ def generate_get_energy(self): def get_energy(positions, box, pairs, epsilon, sigma, epsfix, sigfix, mscales, lambda_): - pairs = regularize_pairs(pairs) - bufScales = pair_buffer_scales(pairs) + pairs = pairs.at[:, :2].set(regularize_pairs(pairs[:, :2])) + bufScales = pair_buffer_scales(pairs[:, :2]) eps_m1 = jnp.repeat(epsilon.reshape((-1, 1)), epsilon.shape[0], axis=1) eps_m2 = eps_m1.T @@ -97,7 +95,7 @@ def get_energy(positions, box, pairs, epsilon, sigma, epsfix, sigfix, mscales, l sig_mat = sig_mat.at[self.map_nbfix[:, 0], self.map_nbfix[:, 1]].set(sigfix) sig_mat = sig_mat.at[self.map_nbfix[:, 1], self.map_nbfix[:, 0]].set(sigfix) - colv_pair = self.colvmap[pairs[:,0],pairs[:,1]] + colv_pair = pairs[:, 2] mscale_pair = mscales[colv_pair-1] # in mscale vector, the 0th item is 1-2 scale, the 1st item is 1-3 scale, etc... dr_vec = positions[pairs[:, 0]] - positions[pairs[:, 1]] @@ -247,7 +245,6 @@ def __init__( self, r_cut: float, map_prm: Iterable[int], - cov_mat: np.ndarray, kappa: float, K: Tuple[int, int, int], feLambda: float, @@ -262,7 +259,6 @@ def __init__( ): self.r_cut = r_cut self.map_prm = map_prm - self.cov_mat = cov_mat self.kappa = kappa # in nm -1 self.K1, self.K2, self.K3 = K[0], K[1], K[2] # free energy @@ -282,8 +278,8 @@ def __init__( def generate_get_energy(self): def get_energy(positions, box, pairs, charges, mscales, lambda_): - pairs = regularize_pairs(pairs) - bufScales = pair_buffer_scales(pairs) + pairs = pairs.at[:, :2].set(regularize_pairs(pairs[:, :2])) + bufScales = pair_buffer_scales(pairs[:, :2]) dr_vec = positions[pairs[:, 0]] - positions[pairs[:, 1]] dr_vec = v_pbc_shift(dr_vec, box, jnp.linalg.inv(box)) dr_norm = jnp.linalg.norm(dr_vec, axis=1) @@ -291,7 +287,7 @@ def get_energy(positions, box, pairs, charges, mscales, lambda_): atomCharges = charges[self.map_prm[np.arange(positions.shape[0])]] chgprod = atomCharges[pairs[:, 0]] * atomCharges[pairs[:, 1]] - colv_pair = self.cov_mat[pairs[:, 0], pairs[:, 1]] + colv_pair = pairs[:, 2] mscale_pair = mscales[colv_pair-1] pme_recip_fn = generate_pme_recip( diff --git a/dmff/classical/inter.py b/dmff/classical/inter.py index c4f2cff70..b33f2f1b8 100644 --- a/dmff/classical/inter.py +++ b/dmff/classical/inter.py @@ -21,7 +21,6 @@ def __init__( r_cut, map_prm, map_nbfix, - colvmap, isSwitch: bool = False, isPBC: bool = True, isNoCut: bool = False @@ -34,7 +33,6 @@ def __init__( self.map_nbfix = map_nbfix self.ifPBC = isPBC self.ifNoCut = isNoCut - self.colvmap = colvmap def generate_get_energy(self): def get_LJ_energy(dr_vec, sig, eps, box): @@ -57,8 +55,8 @@ def get_LJ_energy(dr_vec, sig, eps, box): def get_energy(positions, box, pairs, epsilon, sigma, epsfix, sigfix, mscales): - pairs = regularize_pairs(pairs) - mask = pair_buffer_scales(pairs) + pairs = pairs.at[:, :2].set(regularize_pairs(pairs[:, :2])) + mask = pair_buffer_scales(pairs[:, :2]) map_prm = self.map_prm eps_m1 = jnp.repeat(epsilon.reshape((-1, 1)), epsilon.shape[0], axis=1) @@ -73,7 +71,7 @@ def get_energy(positions, box, pairs, epsilon, sigma, epsfix, sigfix, mscales): sig_mat = sig_mat.at[self.map_nbfix[:, 0], self.map_nbfix[:, 1]].set(sigfix) sig_mat = sig_mat.at[self.map_nbfix[:, 1], self.map_nbfix[:, 0]].set(sigfix) - colv_pair = self.colvmap[pairs[:,0],pairs[:,1]] + colv_pair = pairs[:, 2] mscale_pair = mscales[colv_pair-1] # in mscale vector, the 0th item is 1-2 scale, the 1st item is 1-3 scale, etc... dr_vec = positions[pairs[:, 0]] - positions[pairs[:, 1]] @@ -132,11 +130,10 @@ def get_energy(box, epsilon, sigma, epsfix, sigfix): class CoulNoCutoffForce: # E=\frac{{q}_{1}{q}_{2}}{4\pi\epsilon_0\epsilon_1 r} - def __init__(self, map_prm, colvmap, epsilon_1=1.0) -> None: + def __init__(self, map_prm, epsilon_1=1.0) -> None: self.eps_1 = epsilon_1 self.map_prm = map_prm - self.colvmap = colvmap def generate_get_energy(self): def get_coul_energy(dr_vec, chrgprod, box): @@ -149,11 +146,11 @@ def get_coul_energy(dr_vec, chrgprod, box): def get_energy(positions, box, pairs, charges, mscales): - pairs = regularize_pairs(pairs) - mask = pair_buffer_scales(pairs) + pairs = pairs.at[:, :2].set(regularize_pairs(pairs[:, :2])) + mask = pair_buffer_scales(pairs[:, :2]) map_prm = jnp.array(self.map_prm) - colv_pair = self.colvmap[pairs[:,0],pairs[:,1]] + colv_pair = pairs[:, 2] mscale_pair = mscales[colv_pair-1] chrg_map0 = map_prm[pairs[:, 0]] @@ -177,7 +174,6 @@ def __init__( self, r_cut, map_prm, - colvmap, epsilon_1=1.0, epsilon_solv=78.5, isPBC=True, @@ -189,7 +185,6 @@ def __init__( self.exp_solv = epsilon_solv self.eps_1 = epsilon_1 self.map_prm = map_prm - self.colvmap = colvmap self.ifPBC = isPBC def generate_get_energy(self): @@ -210,10 +205,10 @@ def get_rf_energy(dr_vec, chrgprod, box): def get_energy(positions, box, pairs, charges, mscales): - pairs = regularize_pairs(pairs) - mask = pair_buffer_scales(pairs) + pairs = pairs.at[:, :2].set(regularize_pairs(pairs[:, :2])) + mask = pair_buffer_scales(pairs[:, :2]) - colv_pair = self.colvmap[pairs[:,0],pairs[:,1]] + colv_pair = pairs[:, 2] mscale_pair = mscales[colv_pair-1] chrg_map0 = self.map_prm[pairs[:, 0]] @@ -237,14 +232,12 @@ def __init__( self, r_cut: float, map_prm: Iterable[int], - cov_mat: np.ndarray, kappa: float, K: Tuple[int, int, int], pme_order: int = 6, ): self.r_cut = r_cut self.map_prm = map_prm - self.cov_mat = cov_mat self.lmax = 0 self.kappa = kappa self.K1, self.K2, self.K3 = K[0], K[1], K[2] @@ -280,7 +273,6 @@ def get_energy(positions, box, pairs, charges, mscales): mscales, None, None, - self.cov_mat, None, pme_recip_fn, self.kappa / 10, diff --git a/dmff/common/covalent_map.py b/dmff/common/covalent_map.py deleted file mode 100644 index 7968e8b07..000000000 --- a/dmff/common/covalent_map.py +++ /dev/null @@ -1 +0,0 @@ -# TODO: wrapper of jax.experimental.sparse.BCOO \ No newline at end of file diff --git a/dmff/common/nblist.py b/dmff/common/nblist.py index 3c6a42745..c3a29597d 100644 --- a/dmff/common/nblist.py +++ b/dmff/common/nblist.py @@ -7,7 +7,7 @@ class NeighborList: - def __init__(self, box, rc) -> None: + def __init__(self, box, rc, covalent_map) -> None: """ wrapper of jax_md.space_periodic_general and jax_md.partition.NeighborList Args: @@ -16,6 +16,7 @@ def __init__(self, box, rc) -> None: """ self.box = box self.rc = rc + self.covalent_map = covalent_map self.displacement_fn, self.shift_fn = space.periodic_general(box, fractional_coordinates=False) self.neighborlist_fn = partition.neighbor_list(self.displacement_fn, box, rc, 0, format=partition.OrderedSparse) self.nblist = None @@ -54,7 +55,11 @@ def pairs(self): Returns: jnp.ndarray: (nPairs, 2) """ - return self.nblist.idx.T + if self.nblist is None: + raise RuntimeError('run nblist.allocate(positions) first') + pairs = self.nblist.idx.T + nbond = self.covalent_map[pairs[:, 0], pairs[:, 1]] + return jnp.concatenate([pairs, nbond[:, None]], axis=1) @property def pair_mask(self): @@ -64,9 +69,9 @@ def pair_mask(self): (jnp.ndarray, jnp.ndarray): ((nParis, 2), (nPairs, )) """ - mask = jnp.sum(self.pairs == len(self.positions), axis=1) + mask = jnp.sum(self.pairs[:, :2] == len(self.positions), axis=1) mask = jnp.logical_not(mask) - pair = regularize_pairs(self.pairs) + pair = regularize_pairs(self.pairs[:, :2]) return pair, mask diff --git a/tests/test_admp/test_compute.py b/tests/test_admp/test_compute.py index 79c060dee..2f97785e7 100644 --- a/tests/test_admp/test_compute.py +++ b/tests/test_admp/test_compute.py @@ -38,11 +38,13 @@ def test_ADMPPmeForce(self, generators): a, b, c = pdb.topology.getPeriodicBoxVectors() box = np.array([a._value, b._value, c._value]) * 10 # neighbor list - nblist = NeighborList(box, rc) - nblist.allocate(positions) - pairs = nblist.pairs gen = generators[1] + covalent_map = gen.covalent_map + + nblist = NeighborList(box, rc, covalent_map) + nblist.allocate(positions) + pairs = nblist.pairs pot = gen.getJaxPotential() energy = pot(positions, box, pairs, gen.paramtree) @@ -55,12 +57,13 @@ def test_ADMPPmeForce_jit(self, generators): positions = jnp.array(pdb.positions._value) * 10 a, b, c = pdb.topology.getPeriodicBoxVectors() box = jnp.array([a._value, b._value, c._value]) * 10 + gen = generators[1] + covalent_map = gen.covalent_map # neighbor list - nblist = NeighborList(box, rc) + nblist = NeighborList(box, rc, covalent_map) nblist.allocate(positions) pairs = nblist.pairs - gen = generators[1] pot = gen.getJaxPotential() j_pot_pme = jit(value_and_grad(pot)) energy = j_pot_pme(positions, box, pairs, gen.paramtree) diff --git a/tests/test_classical/test_coul.py b/tests/test_classical/test_coul.py index 7740d52ce..b76f65f0c 100644 --- a/tests/test_classical/test_coul.py +++ b/tests/test_classical/test_coul.py @@ -22,8 +22,13 @@ def test_coul_force(self, pdb, prm, value): removeCMMotion=False) pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - pairs = np.array([[0, 1], [0, 2], [0, 3], [1, 2], [1, 3], [2, 3]], - dtype=int) + # pairs = np.array([[0, 1], [0, 2], [0, 3], [1, 2], [1, 3], [2, 3]], + # dtype=int) + rc = 4 + gen = h.getGenerators()[-1] + nblist = NeighborList(box, rc, gen.covalent_map) + nblist.allocate(pos) + pairs = nblist.pairs coulE = potential.getPotentialFunc(names="NonbondedForce") energy = coulE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) @@ -43,11 +48,16 @@ def test_coul_large_force(self, pdb, prm, value): removeCMMotion=False) pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - pairs = [] - for ii in range(10): - for jj in range(ii + 1, 10): - pairs.append((ii, jj)) - pairs = np.array(pairs, dtype=int) + # pairs = [] + # for ii in range(10): + # for jj in range(ii + 1, 10): + # pairs.append((ii, jj)) + # pairs = np.array(pairs, dtype=int) + rc = 4 + gen = h.getGenerators()[-1] + nblist = NeighborList(box, rc, gen.covalent_map) + nblist.allocate(pos) + pairs = nblist.pairs coulE = potential.getPotentialFunc() energy = coulE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) @@ -67,11 +77,16 @@ def test_coul_res_large_force(self, pdb, prm, value): removeCMMotion=False) pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - pairs = [] - for ii in range(10): - for jj in range(ii + 1, 10): - pairs.append((ii, jj)) - pairs = np.array(pairs, dtype=int) + # pairs = [] + # for ii in range(10): + # for jj in range(ii + 1, 10): + # pairs.append((ii, jj)) + # pairs = np.array(pairs, dtype=int) + rc = 4 + gen = h.getGenerators()[-1] + nblist = NeighborList(box, rc, gen.covalent_map) + nblist.allocate(pos) + pairs = nblist.pairs coulE = potential.getPotentialFunc() energy = coulE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) @@ -112,7 +127,10 @@ def test_coul_pme(self, pdb, prm, value): [ 0.00, 1.20, 0.00], [ 0.00, 0.00, 1.20] ], dtype=jnp.float64) - nbList = NeighborList(box, rc=rcut) + + gen = h.getGenerators()[-1] + + nbList = NeighborList(box, rcut, gen.covalent_map) nbList.allocate(positions) pairs = nbList.pairs func = potential.getPotentialFunc(names=["NonbondedForce"]) diff --git a/tests/test_classical/test_fep.py b/tests/test_classical/test_fep.py index bb2a3c77d..7c9ce802a 100644 --- a/tests/test_classical/test_fep.py +++ b/tests/test_classical/test_fep.py @@ -47,7 +47,8 @@ def test_coul(self, pdb, prm, lambdas, energies, dvdls): [ 0.00, 1.20, 0.00], [ 0.00, 0.00, 1.20] ], dtype=jnp.float64) - nbList = NeighborList(box, rc=rcut) + gen = h.getGenerators()[-1] + nbList = NeighborList(box, rcut, gen.covalent_map) nbList.allocate(positions) pairs = nbList.pairs func = jax.value_and_grad(potential.dmff_potentials["NonbondedForce"], argnums=-1) @@ -102,7 +103,8 @@ def test_vdw(self, pdb, prm, lambdas, energies, dvdls): [ 0.00, 1.20, 0.00], [ 0.00, 0.00, 1.20] ], dtype=jnp.float64) - nbList = NeighborList(box, rc=rcut) + gen = h.getGenerators()[-1] + nbList = NeighborList(box, rcut, gen.covalent_map) nbList.allocate(positions) pairs = nbList.pairs func = jax.value_and_grad(potential.dmff_potentials["NonbondedForce"], argnums=-2) diff --git a/tests/test_classical/test_gaff2.py b/tests/test_classical/test_gaff2.py index 1e47dac11..626a24434 100644 --- a/tests/test_classical/test_gaff2.py +++ b/tests/test_classical/test_gaff2.py @@ -5,7 +5,7 @@ import openmm.unit as unit import numpy as np import numpy.testing as npt -from dmff.api import Hamiltonian +from dmff import Hamiltonian, NeighborList class TestGaff2: @@ -23,11 +23,16 @@ def test_gaff2_lj_force(self, pdb, prm, value): removeCMMotion=False) pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - pairs = [] - for ii in range(pos.shape[0]): - for jj in range(ii + 1, pos.shape[0]): - pairs.append((ii, jj)) - pairs = jnp.array(pairs, dtype=int) + # pairs = [] + # for ii in range(pos.shape[0]): + # for jj in range(ii + 1, pos.shape[0]): + # pairs.append((ii, jj)) + # pairs = jnp.array(pairs, dtype=int) + rc = 4 + gen = h.getGenerators()[-1] + nblist = NeighborList(box, rc, gen.covalent_map) + nblist.allocate(pos) + pairs = nblist.pairs ljE = potential.getPotentialFunc() energy = ljE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) @@ -60,11 +65,16 @@ def test_gaff2_force(self, pdb, prm, values): ) pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[20.0, 0.0, 0.0], [0.0, 20.0, 0.0], [0.0, 0.0, 20.0]]) - pairs = [] - for ii in range(pos.shape[0]): - for jj in range(ii + 1, pos.shape[0]): - pairs.append((ii, jj)) - pairs = np.array(pairs, dtype=int) + # pairs = [] + # for ii in range(pos.shape[0]): + # for jj in range(ii + 1, pos.shape[0]): + # pairs.append((ii, jj)) + # pairs = np.array(pairs, dtype=int) + rc = 4 + gen = h.getGenerators()[-1] + nblist = NeighborList(box, rc, gen.covalent_map) + nblist.allocate(pos) + pairs = nblist.pairs for ne, energy in enumerate(potential.dmff_potentials.values()): E = energy(pos, box, pairs, h.paramtree) npt.assert_almost_equal(E, values[ne], decimal=3) @@ -97,11 +107,16 @@ def test_gaff2_total(self, pdb, prm, values): ) pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[20.0, 0.0, 0.0], [0.0, 20.0, 0.0], [0.0, 0.0, 20.0]]) - pairs = [] - for ii in range(pos.shape[0]): - for jj in range(ii + 1, pos.shape[0]): - pairs.append((ii, jj)) - pairs = np.array(pairs, dtype=int) + # pairs = [] + # for ii in range(pos.shape[0]): + # for jj in range(ii + 1, pos.shape[0]): + # pairs.append((ii, jj)) + # pairs = np.array(pairs, dtype=int) + rc = 4 + gen = h.getGenerators()[-1] + nblist = NeighborList(box, rc, gen.covalent_map) + nblist.allocate(pos) + pairs = nblist.pairs efunc = potential.getPotentialFunc() Eref = sum(values) Ecalc = efunc(pos, box, pairs, h.paramtree) diff --git a/tests/test_classical/test_lj.py b/tests/test_classical/test_lj.py index 3f560b0d6..e6a965d5a 100644 --- a/tests/test_classical/test_lj.py +++ b/tests/test_classical/test_lj.py @@ -21,9 +21,10 @@ def test_lj_force(self, pdb, prm, value): nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False) + gen = h.getGenerators()[0] pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = jnp.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - nblist = NeighborList(box, 4.0) + nblist = NeighborList(box, 4.0, gen.covalent_map) nblist.allocate(pos) pairs = nblist.pairs ljE = potential.getPotentialFunc() @@ -46,11 +47,15 @@ def test_lj_large_force(self, pdb, prm, value): removeCMMotion=False) pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - pairs = [] - for ii in range(10): - for jj in range(ii + 1, 10): - pairs.append((ii, jj)) - pairs = np.array(pairs, dtype=int) + # pairs = [] + # for ii in range(10): + # for jj in range(ii + 1, 10): + # pairs.append((ii, jj)) + # pairs = np.array(pairs, dtype=int) + gen = h.getGenerators()[0] + nblist = NeighborList(box, 4.0, gen.covalent_map) + nblist.allocate(pos) + pairs = nblist.pairs ljE = potential.getPotentialFunc() energy = ljE(pos, box, pairs, h.paramtree) npt.assert_almost_equal(energy, value, decimal=3) @@ -67,11 +72,15 @@ def test_lj_params_check(self): removeCMMotion=False) pos = pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - pairs = [] - for ii in range(10): - for jj in range(ii + 1, 10): - pairs.append((ii, jj)) - pairs = np.array(pairs, dtype=int) + # pairs = [] + # for ii in range(10): + # for jj in range(ii + 1, 10): + # pairs.append((ii, jj)) + # pairs = np.array(pairs, dtype=int) + gen = h.getGenerators()[0] + nblist = NeighborList(box, 4.0, gen.covalent_map) + nblist.allocate(pos) + pairs = nblist.pairs ljE = potential.getPotentialFunc() with pytest.raises(TypeError): energy = ljE(pos, box, pairs, h.getGenerators()[0].paramtree) diff --git a/tests/test_common/test_nblist.py b/tests/test_common/test_nblist.py index 789e25eba..ceed2aafe 100644 --- a/tests/test_common/test_nblist.py +++ b/tests/test_common/test_nblist.py @@ -2,26 +2,40 @@ import jax.numpy as jnp from jax import jit from dmff import NeighborList -from dmff.utils import jit_condition +import openmm.app as app +import openmm.unit as unit +import numpy as np +import jax.numpy as jnp +import numpy.testing as npt +import pytest +from dmff import Hamiltonian, NeighborList class TestNeighborList: @pytest.fixture(scope="class", name='nblist') def test_nblist_init(self): - positions = jnp.array([ - [12.434, 3.404, 1.540], - [13.030, 2.664, 1.322], - [12.312, 3.814, 0.660], - [14.216, 1.424, 1.103], - [14.246, 1.144, 2.054], - [15.155, 1.542, 0.910] - ]) - box = jnp.array([31.289, 31.289, 31.289]) - r_cutoff = 4.0 - nbobj = NeighborList(box, r_cutoff) + + """load generators from XML file + + Yields: + Tuple: ( + ADMPDispForce, + ADMPPmeForce, # polarized + ) + """ + rc = 4.0 + H = Hamiltonian('tests/data/admp.xml') + pdb = app.PDBFile('tests/data/water_dimer.pdb') + potential = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, ethresh=5e-4, step_pol=5) + generators = H.getGenerators() + a, b, c = pdb.topology.getPeriodicBoxVectors() + box = np.array([a._value, b._value, c._value]) * 10 + positions = np.array(pdb.positions._value) * 10 + + + nbobj = NeighborList(box, rc, generators[1].covalent_map) nbobj.allocate(positions) yield nbobj - def test_update(self, nblist): @@ -39,7 +53,7 @@ def test_update(self, nblist): def test_pairs(self, nblist): pairs = nblist.pairs - assert pairs.shape == (15, 2) + assert pairs.shape == (15, 3) def test_pair_mask(self, nblist): From c2fac3b84f3674e9e049ebcdc82ab1524d0a2168 Mon Sep 17 00:00:00 2001 From: Roy-Kid Date: Sat, 3 Sep 2022 17:11:32 +0800 Subject: [PATCH 34/90] clean up code --- dmff/admp/disp_pme.py | 4 ++-- dmff/admp/pme.py | 4 ++-- tests/test_classical/test_coul.py | 14 +------------- tests/test_classical/test_fep.py | 4 ++-- tests/test_classical/test_gaff2.py | 15 --------------- tests/test_classical/test_lj.py | 12 +----------- 6 files changed, 8 insertions(+), 45 deletions(-) diff --git a/dmff/admp/disp_pme.py b/dmff/admp/disp_pme.py index 68c8aea41..20e49590d 100755 --- a/dmff/admp/disp_pme.py +++ b/dmff/admp/disp_pme.py @@ -90,7 +90,7 @@ def energy_disp_pme(positions, box, pairs, box: 3 * 3: box, axes arranged in row pairs: - Np * 2: interacting pair indices + Np * 3: interacting pair indices and topology distance c_list: Na * (pmax-4)/2: atomic dispersion coefficients mScales: @@ -144,7 +144,7 @@ def disp_pme_real(positions, box, pairs, box: 3 * 3: box, axes arranged in row pairs: - Np * 2: interacting pair indices + Np * 3: interacting pair indices and topology distance c_list: Na * (pmax-4)/2: atomic dispersion coefficients mScales: diff --git a/dmff/admp/pme.py b/dmff/admp/pme.py index ac431aa49..9917fa6c1 100755 --- a/dmff/admp/pme.py +++ b/dmff/admp/pme.py @@ -304,7 +304,7 @@ def energy_pme(positions, box, pairs, (Nexcl,): multipole-multipole interaction exclusion scalings: 1-2, 1-3 ... for permanent-permanent, permanent-induced, induced-induced interactions pairs: - Np * 2: interacting pair indices + Np * 3: interacting pair indices and topology distance covalent_map: Na * Na: topological distances between atoms, if i, j are topologically distant, then covalent_map[i, j] == 0 construct_local_frame_fn: @@ -761,7 +761,7 @@ def pme_real(positions, box, pairs, box: 3 * 3: box, axes arranged in row pairs: - Np * 2: interacting pair indices + Np * 3: interacting pair indices and topology distance Q_global: Na * (l+1)**2: harmonics multipoles of each atom, in global frame Uind_global: diff --git a/tests/test_classical/test_coul.py b/tests/test_classical/test_coul.py index b76f65f0c..afbce7d01 100644 --- a/tests/test_classical/test_coul.py +++ b/tests/test_classical/test_coul.py @@ -22,8 +22,6 @@ def test_coul_force(self, pdb, prm, value): removeCMMotion=False) pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - # pairs = np.array([[0, 1], [0, 2], [0, 3], [1, 2], [1, 3], [2, 3]], - # dtype=int) rc = 4 gen = h.getGenerators()[-1] nblist = NeighborList(box, rc, gen.covalent_map) @@ -48,11 +46,6 @@ def test_coul_large_force(self, pdb, prm, value): removeCMMotion=False) pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - # pairs = [] - # for ii in range(10): - # for jj in range(ii + 1, 10): - # pairs.append((ii, jj)) - # pairs = np.array(pairs, dtype=int) rc = 4 gen = h.getGenerators()[-1] nblist = NeighborList(box, rc, gen.covalent_map) @@ -77,11 +70,6 @@ def test_coul_res_large_force(self, pdb, prm, value): removeCMMotion=False) pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - # pairs = [] - # for ii in range(10): - # for jj in range(ii + 1, 10): - # pairs.append((ii, jj)) - # pairs = np.array(pairs, dtype=int) rc = 4 gen = h.getGenerators()[-1] nblist = NeighborList(box, rc, gen.covalent_map) @@ -126,7 +114,7 @@ def test_coul_pme(self, pdb, prm, value): [ 1.20, 0.00, 0.00], [ 0.00, 1.20, 0.00], [ 0.00, 0.00, 1.20] - ], dtype=jnp.float64) + ]) gen = h.getGenerators()[-1] diff --git a/tests/test_classical/test_fep.py b/tests/test_classical/test_fep.py index 7c9ce802a..e9cbf2ab9 100644 --- a/tests/test_classical/test_fep.py +++ b/tests/test_classical/test_fep.py @@ -46,7 +46,7 @@ def test_coul(self, pdb, prm, lambdas, energies, dvdls): [ 1.20, 0.00, 0.00], [ 0.00, 1.20, 0.00], [ 0.00, 0.00, 1.20] - ], dtype=jnp.float64) + ]) gen = h.getGenerators()[-1] nbList = NeighborList(box, rcut, gen.covalent_map) nbList.allocate(positions) @@ -102,7 +102,7 @@ def test_vdw(self, pdb, prm, lambdas, energies, dvdls): [ 1.20, 0.00, 0.00], [ 0.00, 1.20, 0.00], [ 0.00, 0.00, 1.20] - ], dtype=jnp.float64) + ]) gen = h.getGenerators()[-1] nbList = NeighborList(box, rcut, gen.covalent_map) nbList.allocate(positions) diff --git a/tests/test_classical/test_gaff2.py b/tests/test_classical/test_gaff2.py index 626a24434..f8b8aca90 100644 --- a/tests/test_classical/test_gaff2.py +++ b/tests/test_classical/test_gaff2.py @@ -23,11 +23,6 @@ def test_gaff2_lj_force(self, pdb, prm, value): removeCMMotion=False) pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - # pairs = [] - # for ii in range(pos.shape[0]): - # for jj in range(ii + 1, pos.shape[0]): - # pairs.append((ii, jj)) - # pairs = jnp.array(pairs, dtype=int) rc = 4 gen = h.getGenerators()[-1] nblist = NeighborList(box, rc, gen.covalent_map) @@ -65,11 +60,6 @@ def test_gaff2_force(self, pdb, prm, values): ) pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[20.0, 0.0, 0.0], [0.0, 20.0, 0.0], [0.0, 0.0, 20.0]]) - # pairs = [] - # for ii in range(pos.shape[0]): - # for jj in range(ii + 1, pos.shape[0]): - # pairs.append((ii, jj)) - # pairs = np.array(pairs, dtype=int) rc = 4 gen = h.getGenerators()[-1] nblist = NeighborList(box, rc, gen.covalent_map) @@ -107,11 +97,6 @@ def test_gaff2_total(self, pdb, prm, values): ) pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[20.0, 0.0, 0.0], [0.0, 20.0, 0.0], [0.0, 0.0, 20.0]]) - # pairs = [] - # for ii in range(pos.shape[0]): - # for jj in range(ii + 1, pos.shape[0]): - # pairs.append((ii, jj)) - # pairs = np.array(pairs, dtype=int) rc = 4 gen = h.getGenerators()[-1] nblist = NeighborList(box, rc, gen.covalent_map) diff --git a/tests/test_classical/test_lj.py b/tests/test_classical/test_lj.py index e6a965d5a..fc6b5766f 100644 --- a/tests/test_classical/test_lj.py +++ b/tests/test_classical/test_lj.py @@ -47,11 +47,6 @@ def test_lj_large_force(self, pdb, prm, value): removeCMMotion=False) pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - # pairs = [] - # for ii in range(10): - # for jj in range(ii + 1, 10): - # pairs.append((ii, jj)) - # pairs = np.array(pairs, dtype=int) gen = h.getGenerators()[0] nblist = NeighborList(box, 4.0, gen.covalent_map) nblist.allocate(pos) @@ -71,12 +66,7 @@ def test_lj_params_check(self): constraints=None, removeCMMotion=False) pos = pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) - box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - # pairs = [] - # for ii in range(10): - # for jj in range(ii + 1, 10): - # pairs.append((ii, jj)) - # pairs = np.array(pairs, dtype=int) + box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) gen = h.getGenerators()[0] nblist = NeighborList(box, 4.0, gen.covalent_map) nblist.allocate(pos) From 5f26f780126eba751151e3d8cd21858aa59f851e Mon Sep 17 00:00:00 2001 From: Roy-Kid Date: Sun, 18 Sep 2022 17:18:44 +0800 Subject: [PATCH 35/90] feat: brutal Freud-based nblist --- dmff/common/nblist.py | 147 +++++++++++++++++++++++-------- tests/test_common/test_nblist.py | 114 ++++++++++++++++++++++-- 2 files changed, 221 insertions(+), 40 deletions(-) diff --git a/dmff/common/nblist.py b/dmff/common/nblist.py index c3a29597d..5f9d52130 100644 --- a/dmff/common/nblist.py +++ b/dmff/common/nblist.py @@ -1,28 +1,41 @@ +from typing import Literal import jax.numpy as jnp from jax_md import space, partition -from dmff.utils import jit_condition +from dmff.admp.pairwise import distribute_v3 from dmff.utils import regularize_pairs -from jax import jit +import numpy as np + +try: + import freud +except: + pass class NeighborList: - - def __init__(self, box, rc, covalent_map) -> None: - """ wrapper of jax_md.space_periodic_general and jax_md.partition.NeighborList + def __init__(self, box, r_cutoff, covalent_map, dr_threshold=0, capacity_multiplier=1.25, format=Literal['dense', 'sparse', ]) -> None: + """wrapper of jax_md.space_periodic_general and jax_md.partition.NeighborList Args: box (jnp.ndarray): A (spatial_dim, spatial_dim) affine transformation or [lx, ly, lz] vector rc (float): cutoff radius """ self.box = box - self.rc = rc + self.rc = self.r_cutoff = r_cutoff + + self.dr_threshold = dr_threshold + self.capacity_multiplier = capacity_multiplier + self.covalent_map = covalent_map - self.displacement_fn, self.shift_fn = space.periodic_general(box, fractional_coordinates=False) - self.neighborlist_fn = partition.neighbor_list(self.displacement_fn, box, rc, 0, format=partition.OrderedSparse) + self.displacement_fn, self.shift_fn = space.periodic_general( + box, fractional_coordinates=False + ) + self.neighborlist_fn = partition.neighbor_list( + self.displacement_fn, box, r_cutoff, dr_threshold, format=partition.OrderedSparse + ) self.nblist = None - + def allocate(self, positions: jnp.ndarray): - """ A function to allocate a new neighbor list. This function cannot be compiled, since it uses the values of positions to infer the shapes. + """A function to allocate a new neighbor list. This function cannot be compiled, since it uses the values of positions to infer the shapes. Args: positions (jnp.ndarray): particle positions @@ -35,9 +48,9 @@ def allocate(self, positions: jnp.ndarray): else: self.update(positions) return self.nblist - + def update(self, positions: jnp.ndarray): - """ A function to update a neighbor list given a new set of positions and a previously allocated neighbor list. + """A function to update a neighbor list given a new set of positions and a previously allocated neighbor list. Args: positions (jnp.ndarray): particle positions @@ -47,23 +60,23 @@ def update(self, positions: jnp.ndarray): """ self.nblist = self.nblist.update(positions) return self.nblist - + @property def pairs(self): - """ get raw pair index + """get raw pair index Returns: jnp.ndarray: (nPairs, 2) """ if self.nblist is None: - raise RuntimeError('run nblist.allocate(positions) first') + raise RuntimeError("run nblist.allocate(positions) first") pairs = self.nblist.idx.T nbond = self.covalent_map[pairs[:, 0], pairs[:, 1]] return jnp.concatenate([pairs, nbond[:, None]], axis=1) - + @property - def pair_mask(self): - """ get regularized pair index and mask + def scaled_pairs(self): + """get regularized pair index and mask Returns: (jnp.ndarray, jnp.ndarray): ((nParis, 2), (nPairs, )) @@ -71,41 +84,44 @@ def pair_mask(self): mask = jnp.sum(self.pairs[:, :2] == len(self.positions), axis=1) mask = jnp.logical_not(mask) - pair = regularize_pairs(self.pairs[:, :2]) - - return pair, mask - + pairs = regularize_pairs(self.pairs[:, :2]) + pairs = pairs[mask] + nbond = self.covalent_map[pairs[:, 0], pairs[:, 1]] + return jnp.concatenate([pairs, nbond[:, None]], axis=1) + @property def positions(self): - """ get current positions in current neighborlist + """get current positions in current neighborlist Returns: jnp.ndarray: (n, 3) """ return self.nblist.reference_position - + @property def dr(self): - """ get pair distance vector in current neighborlist + """get pair distance vector in current neighborlist Returns: jnp.ndarray: (nPairs, 3) """ - pair, _ = self.pair_mask - return self.positions[pair[:, 0]] - self.positions[pair[:, 1]] - + pair = self.scaled_pairs + r1 = distribute_v3(self.positions, pair[:, 0]) + r2 = distribute_v3(self.positions, pair[:, 1]) + return r1 - r2 + @property - def distance(self): - """ get pair distance in current neighborlist - + def distances(self): + """get pair distance in current neighborlist + Returns: jnp.ndarray: (nPairs, ) - + """ - return jnp.linalg.norm(self.dr, axis=1) + return jnp.linalg.norm(self.dr, axis=-1) @property - def did_buffer_overflow(self)->bool: + def did_buffer_overflow(self) -> bool: """ if the neighborlist buffer overflowed, return True @@ -113,4 +129,65 @@ def did_buffer_overflow(self)->bool: ------- boolen """ - return self.nblist.did_buffer_overflow \ No newline at end of file + return self.nblist.did_buffer_overflow + + +class FreudNeighborList: + + def __init__(self, box, rc, covalent_map): + + self.box = box + self.rc = rc + self.covalent_map = covalent_map + self.nblist = None + + def allocate(self, positions: np.ndarray): + self._positions = positions + nblist = freud.AABBQuery(self.box, positions).query( + positions, {"r_max": self.rc, "exclude_ii": True} + ) + self.nblist = nblist.toNeighborList() + + def update(self, positions: np.ndarray): + self.allocate(positions) + + @property + def pairs(self): + if self.nblist is None: + raise RuntimeError("run nblist.allocate(positions) first") + pairs = np.concatenate( + [ + self.nblist.point_indices[:, None], + self.nblist.query_point_indices[:, None], + ], + axis=1, + ) + pairs = pairs[pairs[:, 0] < pairs[:, 1]] + nbond = self.covalent_map[pairs[:, 0], pairs[:, 1]] + return np.concatenate([pairs, nbond[:, None]], axis=1) + + @property + def scaled_pairs(self): + return self.pairs + + @property + def positions(self): + return self._positions + + @property + def dr(self): + + return self.positions[self.pairs[:, 0]] - self.positions[self.pairs[:, 1]] + + @property + def distances(self): + pairs = np.concatenate( + [ + self.nblist.point_indices[:, None], + self.nblist.query_point_indices[:, None], + ], + axis=1, + ) + return self.nblist.distances[pairs[:, 0] < pairs[:, 1]] + + diff --git a/tests/test_common/test_nblist.py b/tests/test_common/test_nblist.py index ceed2aafe..4d608ef60 100644 --- a/tests/test_common/test_nblist.py +++ b/tests/test_common/test_nblist.py @@ -1,7 +1,6 @@ import pytest import jax.numpy as jnp from jax import jit -from dmff import NeighborList import openmm.app as app import openmm.unit as unit import numpy as np @@ -9,6 +8,16 @@ import numpy.testing as npt import pytest from dmff import Hamiltonian, NeighborList +from dmff.common.nblist import FreudNeighborList +from dmff.utils import regularize_pairs, pair_buffer_scales +from dmff.admp.pairwise import ( + distribute_v3, +) +from dmff.admp.spatial import ( + v_pbc_shift, +) +import freud +import jax_md class TestNeighborList: @@ -55,10 +64,11 @@ def test_pairs(self, nblist): pairs = nblist.pairs assert pairs.shape == (15, 3) - def test_pair_mask(self, nblist): + def test_scaled_pairs(self, nblist): - pair, mask = nblist.pair_mask - assert mask.shape == (15, ) + pairs = nblist.scaled_pairs + scaled = pair_buffer_scales(nblist.pairs) + assert pairs.shape[0] == scaled.sum() def test_dr(self, nblist): @@ -67,7 +77,7 @@ def test_dr(self, nblist): def test_distance(self, nblist): - assert nblist.distance.shape == (15, ) + assert nblist.distances.shape == (15, ) def test_jit_update(self, nblist): @@ -82,3 +92,97 @@ def test_jit_update(self, nblist): jit(nblist.update)(positions) # pass jit(nblist.update)(positions) # pass + +class TestFreudNeighborlist: + + # @pytest.fixture(scope='class', name='freud_nblist') + def test_raw_freud(self): + + system = freud.data.make_random_system(box_size=10, num_points=10) + box = system[0].to_matrix() + points = system[1] + rc = 4.0 + freud_nblist = freud.AABBQuery(box, points).query(points, {'r_max': rc, 'exclude_ii':True}).toNeighborList() + + displacement_fn, shift_fn = jax_md.space.periodic_general(box, fractional_coordinates=False) + jax_md_nblist_fn = jax_md.partition.neighbor_list(displacement_fn, box, rc, 0, format=jax_md.partition.OrderedSparse) + jax_md_nblist = jax_md_nblist_fn.allocate(points) + + jax_pairs = jax_md_nblist.idx.T + freud_pairs = freud_nblist[:] + freud_mask = freud_pairs[:, 0] < freud_pairs[:, 1] + freud_pairs = freud_pairs[freud_mask] + + jax_pairs = regularize_pairs(jax_pairs) + buffer_scales = pair_buffer_scales(jax_pairs).astype(bool) + jax_pairs = jax_pairs[buffer_scales] + box_inv = jnp.linalg.inv(box) + r1 = distribute_v3(points, jax_pairs[:, 0]) + r2 = distribute_v3(points, jax_pairs[:, 1]) + dr = r1 - r2 + dr = v_pbc_shift(dr, box, box_inv) + jax_md_distance = jnp.linalg.norm(dr, axis=-1) + + assert len(jax_pairs) == len(freud_pairs) + + freud_distance = freud_nblist.distances[freud_mask] + + assert len(jax_md_distance) == len(freud_distance) + npt.assert_allclose(sorted(jax_md_distance), sorted(freud_distance), rtol=1e-3) + + @pytest.fixture(scope="class", name='nblist') + def test_nblist_init(self): + + """load generators from XML file + + Yields: + Tuple: ( + ADMPDispForce, + ADMPPmeForce, # polarized + ) + """ + rc = 4.0 + H = Hamiltonian('tests/data/admp.xml') + pdb = app.PDBFile('tests/data/water_dimer.pdb') + potential = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, ethresh=5e-4, step_pol=5) + generators = H.getGenerators() + a, b, c = pdb.topology.getPeriodicBoxVectors() + box = np.array([a._value, b._value, c._value]) * 10 + positions = np.array(pdb.positions._value) * 10 + + + nbobj = FreudNeighborList(box, rc, generators[1].covalent_map) + nbobj.allocate(positions) + yield nbobj + + def test_update(self, nblist): + + positions = jnp.array([ + [12.434, 3.404, 1.540], + [13.030, 2.664, 1.322], + [12.312, 3.814, 0.660], + [14.216, 1.424, 1.103], + [14.246, 1.144, 2.054], + [15.155, 1.542, 0.910] + ]) + nblist.update(positions) + + def test_pairs(self, nblist): + + pairs = nblist.pairs + assert pairs.shape == (15, 3) + + def test_scaled_pairs(self, nblist): + + pairs = nblist.scaled_pairs + scaled = pair_buffer_scales(nblist.pairs) + assert pairs.shape[0] == scaled.sum() + + def test_dr(self, nblist): + + dr = nblist.dr + assert dr.shape == (15, 3) + + def test_distance(self, nblist): + + assert nblist.distances.shape == (15, ) \ No newline at end of file From 2e15a5772e018cd99ef6b8f3cf57751adce558da Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Sun, 18 Sep 2022 22:52:50 -0700 Subject: [PATCH 36/90] Bug fix in parsing internal xmls (#62) 1. Add NeighborFreud class to use freud package to obtain neighborlist. 2. Fix bug of parsing openmm internal force field xmls 3. Handle unmatched torsion params --- dmff/__init__.py | 2 +- dmff/common/nblist.py | 61 ++++++++++++++++++++++++++++++++++++++----- dmff/fftree.py | 43 +++++++++++++++++++++++++----- requirements.txt | 2 +- 4 files changed, 92 insertions(+), 16 deletions(-) diff --git a/dmff/__init__.py b/dmff/__init__.py index cfc4bd2e3..c27289a1d 100644 --- a/dmff/__init__.py +++ b/dmff/__init__.py @@ -1,3 +1,3 @@ from .settings import * -from .common.nblist import NeighborList +from .common.nblist import NeighborList, NeighborListFreud from .api import Hamiltonian \ No newline at end of file diff --git a/dmff/common/nblist.py b/dmff/common/nblist.py index c3a29597d..c5ebada32 100644 --- a/dmff/common/nblist.py +++ b/dmff/common/nblist.py @@ -1,8 +1,12 @@ +from typing import Optional +import numpy as np import jax.numpy as jnp from jax_md import space, partition -from dmff.utils import jit_condition from dmff.utils import regularize_pairs -from jax import jit +try: + import freud +except ImportError: + pass class NeighborList: @@ -21,7 +25,7 @@ def __init__(self, box, rc, covalent_map) -> None: self.neighborlist_fn = partition.neighbor_list(self.displacement_fn, box, rc, 0, format=partition.OrderedSparse) self.nblist = None - def allocate(self, positions: jnp.ndarray): + def allocate(self, positions: jnp.ndarray, box: Optional[jnp.ndarray] = None): """ A function to allocate a new neighbor list. This function cannot be compiled, since it uses the values of positions to infer the shapes. Args: @@ -33,10 +37,10 @@ def allocate(self, positions: jnp.ndarray): if self.nblist is None: self.nblist = self.neighborlist_fn.allocate(positions) else: - self.update(positions) + self.update(positions, box) return self.nblist - def update(self, positions: jnp.ndarray): + def update(self, positions: jnp.ndarray, box: Optional[jnp.ndarray] = None): """ A function to update a neighbor list given a new set of positions and a previously allocated neighbor list. Args: @@ -45,7 +49,10 @@ def update(self, positions: jnp.ndarray): Returns: jax_md.partition.NeighborList """ - self.nblist = self.nblist.update(positions) + if box is None: + self.nblist = self.nblist.update(positions) + else: + self.nblist = self.nblist.update(positions, box) return self.nblist @property @@ -113,4 +120,44 @@ def did_buffer_overflow(self)->bool: ------- boolen """ - return self.nblist.did_buffer_overflow \ No newline at end of file + return self.nblist.did_buffer_overflow + + +class NeighborListFreud: + def __init__(self, box, rcut, cov_map, padding=True): + self.fbox = freud.box.Box.from_matrix(box) + self.rcut = rcut + self.nmax = None + self.padding = padding + self.cov_map = cov_map + + def _do_cov_map(self, pairs): + nbond = self.cov_map[pairs[:, 0], pairs[:, 1]] + pairs = jnp.concatenate([pairs, nbond[:, None]], axis=1) + return pairs + + def allocate(self, coords, box=None): + fbox = freud.box.Box.from_matrix(box) if box is not None else self.fbox + aq = freud.locality.AABBQuery(fbox, coords) + res = aq.query(coords, dict(r_max=self.rcut, exclude_ii=True)) + nlist = res.toNeighborList() + nlist = np.vstack((nlist[:, 0], nlist[:, 1])).T + nlist = nlist.astype(np.int32) + msk = (nlist[:, 0] - nlist[:, 1]) < 0 + nlist = nlist[msk] + if self.nmax is None: + self.nmax = int(nlist.shape[0] * 1.3) + + if not self.padding: + return self._do_cov_map(nlist) + + self.nmax = max(self.nmax, nlist.shape[0]) + padding_width = self.nmax - nlist.shape[0] + if padding_width == 0: + return self._do_cov_map(nlist) + elif padding_width > 0: + padding = np.ones((self.nmax - nlist.shape[0], 2), dtype=np.int32) * coords.shape[0] + nlist = np.vstack((nlist, padding)) + return self._do_cov_map(nlist) + else: + raise ValueError("padding width < 0") \ No newline at end of file diff --git a/dmff/fftree.py b/dmff/fftree.py index be63defa1..b68b9a882 100644 --- a/dmff/fftree.py +++ b/dmff/fftree.py @@ -1,11 +1,15 @@ +import os import xml.etree.ElementTree as ET import xml.dom.minidom from dmff.utils import convertStr2Float, DMFFException from typing import Dict, List, Union, TypeVar from itertools import permutations +from openmm.app.forcefield import _getDataDirectories + value = TypeVar('value') # generic type: interpreted as either a number or str + class SelectError(BaseException): pass @@ -88,7 +92,7 @@ def get_nodes(self, parser:str)->List[Node]: val = val[0] return val - def get_attribs(self, parser:str, attrname:Union[str, List[str]])->List[Union[value, List[value]]]: + def get_attribs(self, parser:str, attrname:Union[str, List[str]], convert_to_float: bool = True)->List[Union[value, List[value]]]: """ get all values of attributes of nodes which nodes matching certain path @@ -105,6 +109,8 @@ def get_attribs(self, parser:str, attrname:Union[str, List[str]])->List[Union[va a path to locate nodes attrname : _type_ attribute name or a list of attribute names of a node + conver_to_float : bool + whether to covert the value of query attrnames to float type Returns ------- @@ -115,11 +121,23 @@ def get_attribs(self, parser:str, attrname:Union[str, List[str]])->List[Union[va if isinstance(attrname, list): ret = [] for item in sel: - vals = [convertStr2Float(item.attrs[an]) if an in item.attrs else None for an in attrname] + vals = [] + for an in attrname: + if an in item.attrs: + val = convertStr2Float(item.attrs[an]) if convert_to_float else item.attrs[an] + else: + val = None + vals.append(val) ret.append(vals) return ret else: - attrs = [convertStr2Float(n.attrs[attrname]) if attrname in n.attrs else None for n in sel] + attrs = [] + for n in sel: + if attrname in n.attrs: + val = convertStr2Float(n.attrs[attrname]) if convert_to_float else n.attrs[attrname] + else: + val = None + attrs.append(val) return attrs def set_node(self, parser:str, values:List[Dict[str, value]])->None: @@ -182,9 +200,19 @@ def parse_node(self, root): if children: node.add_children(children) return node + + def _render_interal_ff_path(self, xml): + rendered_xml = xml + for dataDir in _getDataDirectories(): + rendered_xml = os.path.join(dataDir, xml) + if os.path.isfile(rendered_xml): + break + return rendered_xml def parse(self, *xmls): for xml in xmls: + if not os.path.isfile(xml): + xml = self._render_interal_ff_path(xml) root = ET.parse(xml).getroot() for leaf in root: n = self.parse_node(leaf) @@ -233,8 +261,9 @@ def __init__(self, fftree: ForcefieldTree, parser): """ Freeze type matching list. """ - atypes = fftree.get_attribs("AtomTypes/Type", "name") - aclasses = fftree.get_attribs("AtomTypes/Type", "class") + # not convert to float for atom types + atypes = fftree.get_attribs("AtomTypes/Type", "name", convert_to_float=False) + aclasses = fftree.get_attribs("AtomTypes/Type", "class", convert_to_float=False) self.class2type = {} for nline in range(len(atypes)): if aclasses[nline] not in self.class2type: @@ -256,9 +285,9 @@ def __init__(self, fftree: ForcefieldTree, parser): tmp.append((1, [node.attrs[key]])) elif len(key) > 5 and "class" == key[:5]: nit = int(key[5:]) - tmp.append((nit, self.class2type[node.attrs[key]])) + tmp.append((nit, self.class2type.get(node.attrs[key], [None]))) elif key == "class": - tmp.append((1, self.class2type[node.attrs[key]])) + tmp.append((1, self.class2type.get(node.attrs[key], [None]))) tmp = sorted(tmp, key=lambda x: x[0]) self.functions.append([i[1] for i in tmp]) diff --git a/requirements.txt b/requirements.txt index 8880e4154..2edc1e0f9 100644 --- a/requirements.txt +++ b/requirements.txt @@ -7,4 +7,4 @@ mkdocs-gen-files>=0.3.4 mkdocs-literate-nav>=0.4.1 mkdocstrings>=0.19.0 mkdocstrings-python>=0.7.0 -pygments>=2.12 \ No newline at end of file +pygments>=2.12 From 63ce8ae7747272d82dab926eef7d5b1f47c49b2d Mon Sep 17 00:00:00 2001 From: Roy-Kid Date: Mon, 19 Sep 2022 14:18:34 +0800 Subject: [PATCH 37/90] settle down dependencies version --- requirements.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/requirements.txt b/requirements.txt index 2edc1e0f9..dfd843016 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,6 +1,6 @@ numpy>=1.18 -jax>=0.3.7 -jax-md>=0.1.28 +jax=0.3.14 +jax-md=0.2.0 mkdocs>=1.3.0 mkdocs-autorefs>=0.4.1 mkdocs-gen-files>=0.3.4 From 8d02b9aa2e92fd75075697a0b8ec8f8c94190a8f Mon Sep 17 00:00:00 2001 From: Roy-Kid Date: Mon, 19 Sep 2022 14:45:12 +0800 Subject: [PATCH 38/90] rename `nmax` to `capacity_multiplier`(consistent with jax_md); remove property:distance and dr in neighborList due to catastrophic bug --- dmff/common/nblist.py | 12 ++++++------ tests/test_common/test_nblist.py | 25 +++---------------------- 2 files changed, 9 insertions(+), 28 deletions(-) diff --git a/dmff/common/nblist.py b/dmff/common/nblist.py index e359a8ce6..cd5e69c9a 100644 --- a/dmff/common/nblist.py +++ b/dmff/common/nblist.py @@ -113,7 +113,7 @@ class NeighborListFreud: def __init__(self, box, rcut, cov_map, padding=True): self.fbox = freud.box.Box.from_matrix(box) self.rcut = rcut - self.nmax = None + self.capacity_multiplier = None self.padding = padding self.cov_map = cov_map @@ -132,20 +132,20 @@ def allocate(self, coords, box=None): nlist = nlist.astype(np.int32) msk = (nlist[:, 0] - nlist[:, 1]) < 0 nlist = nlist[msk] - if self.nmax is None: - self.nmax = int(nlist.shape[0] * 1.3) + if self.capacity_multiplier is None: + self.capacity_multiplier = int(nlist.shape[0] * 1.3) if not self.padding: self._pairs = self._do_cov_map(nlist) return self._pairs - self.nmax = max(self.nmax, nlist.shape[0]) - padding_width = self.nmax - nlist.shape[0] + self.capacity_multiplier = max(self.capacity_multiplier, nlist.shape[0]) + padding_width = self.capacity_multiplier - nlist.shape[0] if padding_width == 0: self._pairs = self._do_cov_map(nlist) return self._pairs elif padding_width > 0: - padding = np.ones((self.nmax - nlist.shape[0], 2), dtype=np.int32) * coords.shape[0] + padding = np.ones((self.capacity_multiplier - nlist.shape[0], 2), dtype=np.int32) * coords.shape[0] nlist = np.vstack((nlist, padding)) self._pairs = self._do_cov_map(nlist) return self._pairs diff --git a/tests/test_common/test_nblist.py b/tests/test_common/test_nblist.py index 4d608ef60..bc80d4173 100644 --- a/tests/test_common/test_nblist.py +++ b/tests/test_common/test_nblist.py @@ -8,7 +8,7 @@ import numpy.testing as npt import pytest from dmff import Hamiltonian, NeighborList -from dmff.common.nblist import FreudNeighborList +from dmff.common.nblist import NeighborListFreud from dmff.utils import regularize_pairs, pair_buffer_scales from dmff.admp.pairwise import ( distribute_v3, @@ -69,15 +69,6 @@ def test_scaled_pairs(self, nblist): pairs = nblist.scaled_pairs scaled = pair_buffer_scales(nblist.pairs) assert pairs.shape[0] == scaled.sum() - - def test_dr(self, nblist): - - dr = nblist.dr - assert dr.shape == (15, 3) - - def test_distance(self, nblist): - - assert nblist.distances.shape == (15, ) def test_jit_update(self, nblist): @@ -149,9 +140,8 @@ def test_nblist_init(self): a, b, c = pdb.topology.getPeriodicBoxVectors() box = np.array([a._value, b._value, c._value]) * 10 positions = np.array(pdb.positions._value) * 10 - - - nbobj = FreudNeighborList(box, rc, generators[1].covalent_map) + nbobj = NeighborListFreud(box, rc, generators[1].covalent_map) + nbobj.capacity_multiplier = 1 nbobj.allocate(positions) yield nbobj @@ -177,12 +167,3 @@ def test_scaled_pairs(self, nblist): pairs = nblist.scaled_pairs scaled = pair_buffer_scales(nblist.pairs) assert pairs.shape[0] == scaled.sum() - - def test_dr(self, nblist): - - dr = nblist.dr - assert dr.shape == (15, 3) - - def test_distance(self, nblist): - - assert nblist.distances.shape == (15, ) \ No newline at end of file From 0fe3c7302bfee78bd6855505126245c1232376fa Mon Sep 17 00:00:00 2001 From: Roy-Kid Date: Mon, 19 Sep 2022 14:51:04 +0800 Subject: [PATCH 39/90] add freud-analysis require --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index d1fe078f7..dc4f078b5 100644 --- a/setup.py +++ b/setup.py @@ -23,7 +23,7 @@ "jax_md>=0.1.28", "openmm", "jax>=0.3.7,<0.3.16", - "" + "freud-analysis" ] From 399a524735df6bf2e74af245c98cdb81ba38de84 Mon Sep 17 00:00:00 2001 From: KuangYu Date: Mon, 19 Sep 2022 20:22:12 +0800 Subject: [PATCH 40/90] remove overflow judgement so update in nblist can be jitted --- dmff/common/nblist.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/dmff/common/nblist.py b/dmff/common/nblist.py index 1c19a160a..dfaf664ca 100644 --- a/dmff/common/nblist.py +++ b/dmff/common/nblist.py @@ -47,8 +47,8 @@ def update(self, positions: jnp.ndarray): # jit_deco = jit_condition() # jit_deco(self.nblist.update)(positions) self.nblist = self.nblist.update(positions) - if self.nblist.did_buffer_overflow: - self.nblist = self.neighborlist_fn.allocate(positions) + # if self.nblist.did_buffer_overflow: + # self.nblist = self.neighborlist_fn.allocate(positions) return self.nblist @property From 39146f26e511d7fc5075a39d3d4e87d2a3ee7eaa Mon Sep 17 00:00:00 2001 From: KuangYu Date: Mon, 19 Sep 2022 21:50:16 +0800 Subject: [PATCH 41/90] Adapt examples to new nblist api --- dmff/admp/pairwise.py | 3 +- dmff/api.py | 3 +- examples/classical/test_xml.py | 8 +- .../fluctuated_leading_term_waterff/run.py | 12 +- examples/peg_slater_isa/calc_energy_comps.py | 6 +- examples/peg_slater_isa/check.py | 38 +- examples/peg_slater_isa/fit.py | 8 +- examples/peg_slater_isa/log_fit.0 | 2362 +++++++++++++++++ examples/peg_slater_isa/params.0.pickle | Bin 1562 -> 1562 bytes examples/peg_slater_isa/params.1.pickle | Bin 1410 -> 0 bytes examples/peg_slater_isa/params.pickle | Bin 1562 -> 1562 bytes examples/peg_slater_isa/ref_out | 12 - examples/peg_slater_isa/remove_lr.py | 6 +- examples/peg_slater_isa/res_dhf.xvg | 1002 ++++--- examples/peg_slater_isa/res_disp.xvg | 1002 ++++--- examples/peg_slater_isa/res_es.xvg | 1002 ++++--- examples/peg_slater_isa/res_ex.xvg | 1002 ++++--- examples/peg_slater_isa/res_pol.xvg | 1002 ++++--- examples/peg_slater_isa/res_tot.xvg | 1002 ++++--- examples/water_fullpol/monopole_nonpol/run.py | 9 +- .../water_fullpol/monopole_polarizable/run.py | 9 +- .../water_fullpol/quadrupole_nonpol/run.py | 11 +- examples/water_fullpol/run.py | 2 +- 23 files changed, 5413 insertions(+), 3088 deletions(-) delete mode 100644 examples/peg_slater_isa/params.1.pickle delete mode 100644 examples/peg_slater_isa/ref_out diff --git a/dmff/admp/pairwise.py b/dmff/admp/pairwise.py index 3a870e4ba..da8cf08eb 100755 --- a/dmff/admp/pairwise.py +++ b/dmff/admp/pairwise.py @@ -64,7 +64,8 @@ def generate_pairwise_interaction(pair_int_kernel, static_args): ''' def pair_int(positions, box, pairs, mScales, *atomic_params): - pairs = regularize_pairs(pairs) + # pairs = regularize_pairs(pairs) + pairs = pairs.at[:, :2].set(regularize_pairs(pairs[:, :2])) ri = distribute_v3(positions, pairs[:, 0]) rj = distribute_v3(positions, pairs[:, 1]) diff --git a/dmff/api.py b/dmff/api.py index f74cf78bf..f152200c3 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -599,7 +599,6 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, covalent_map = build_covalent_map(data, 6) pot_fn_sr = generate_pairwise_interaction(slater_sr_kernel, - covalent_map, static_args={}) def potential_fn(positions, box, pairs, params): params = params[self.name] @@ -1060,7 +1059,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, self.axis_indices = np.array(self.axis_indices) self.axis_types = np.array(self.axis_types) else: - self.axis_types = None + self.axis_types = jnp.zeros(n_atoms) self.axis_indices = None if "ethresh" in args: diff --git a/examples/classical/test_xml.py b/examples/classical/test_xml.py index c95cb0429..387fb7ff9 100755 --- a/examples/classical/test_xml.py +++ b/examples/classical/test_xml.py @@ -6,6 +6,7 @@ from jax_md import space, partition import sys from dmff.api import Hamiltonian +from dmff.common import nblist from jax import jit import jax.numpy as jnp @@ -65,10 +66,9 @@ def getEnergyDecomposition(context, forcegroups): # neighbor list rc = 4 - displacement_fn, shift_fn = space.periodic_general(box, fractional_coordinates=False) - neighbor_list_fn = partition.neighbor_list(displacement_fn, box, rc, 0, format=partition.OrderedSparse) - nbr = neighbor_list_fn.allocate(positions) - pairs = nbr.idx.T + nbl = nblist.NeighborList(box, rc, h.getGenerators()[-1].covalent_map) + nbl.allocate(positions) + pairs = nbl.pairs bondE = pot.dmff_potentials['HarmonicBondForce'] print("Bond:", bondE(positions, box, pairs, params)) diff --git a/examples/fluctuated_leading_term_waterff/run.py b/examples/fluctuated_leading_term_waterff/run.py index 6a2c0886a..6aa53b5b5 100755 --- a/examples/fluctuated_leading_term_waterff/run.py +++ b/examples/fluctuated_leading_term_waterff/run.py @@ -9,6 +9,7 @@ import pickle from dmff.admp.pme import trim_val_0 from dmff.admp.spatial import v_pbc_shift +from dmff.common import nblist from dmff.utils import jit_condition from dmff.admp.pairwise import ( TT_damping_qq_c6_kernel, @@ -61,7 +62,7 @@ def admp_calculator(positions, box, pairs): c8_list = jnp.sqrt(params_disp["C8"][disp_generator.map_atomtype]*1e8) c10_list = jnp.sqrt(params_disp["C10"][disp_generator.map_atomtype]*1e10) c_list = jnp.vstack((c6_list, c8_list, c10_list)) - covalent_map = disp_generator.disp_pme_force.covalent_map + covalent_map = disp_generator.covalent_map a_list = (params_disp["A"][disp_generator.map_atomtype] / 2625.5) b_list = params_disp["B"][disp_generator.map_atomtype] * 0.0529177249 q_list = params_disp["Q"][disp_generator.map_atomtype] @@ -86,17 +87,16 @@ def admp_calculator(positions, box, pairs): pots = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, step_pol=5) pot_disp = pots.dmff_potentials['ADMPDispForce'] pot_pme = pots.dmff_potentials['ADMPPmeForce'] - pot_sr = generate_pairwise_interaction(TT_damping_qq_c6_kernel, disp_generator.disp_pme_force.covalent_map, static_args={}) + pot_sr = generate_pairwise_interaction(TT_damping_qq_c6_kernel, static_args={}) # construct inputs positions = jnp.array(pdb.positions._value) * 10 a, b, c = pdb.topology.getPeriodicBoxVectors() box = jnp.array([a._value, b._value, c._value]) * 10 # neighbor list - displacement_fn, shift_fn = space.periodic_general(box, fractional_coordinates=False) - neighbor_list_fn = partition.neighbor_list(displacement_fn, box, rc, 0, format=partition.OrderedSparse) - nbr = neighbor_list_fn.allocate(positions) - pairs = nbr.idx.T + nbl = nblist.NeighborList(box, rc, H.getGenerators()[0].covalent_map) + nbl.allocate(positions) + pairs = nbl.pairs admp_calc = generate_calculator(pot_disp, pot_pme, pot_sr, disp_generator, pme_generator) diff --git a/examples/peg_slater_isa/calc_energy_comps.py b/examples/peg_slater_isa/calc_energy_comps.py index 95ebec340..bd9829939 100755 --- a/examples/peg_slater_isa/calc_energy_comps.py +++ b/examples/peg_slater_isa/calc_energy_comps.py @@ -68,13 +68,13 @@ pos_B0 = jnp.array(pdb_AB.positions._value[n_atoms_A:n_atoms]) * 10 box = jnp.array(pdb_AB.topology.getPeriodicBoxVectors()._value) * 10 # nn list initial allocation - nbl_AB = nblist.NeighborList(box, rc) + nbl_AB = nblist.NeighborList(box, rc, H_AB.getGenerators()[0].covalent_map) nbl_AB.allocate(pos_AB0) pairs_AB = nbl_AB.pairs - nbl_A = nblist.NeighborList(box, rc) + nbl_A = nblist.NeighborList(box, rc, H_A.getGenerators()[0].covalent_map) nbl_A.allocate(pos_A0) pairs_A = nbl_A.pairs - nbl_B = nblist.NeighborList(box, rc) + nbl_B = nblist.NeighborList(box, rc, H_B.getGenerators()[0].covalent_map) nbl_B.allocate(pos_B0) pairs_B = nbl_B.pairs diff --git a/examples/peg_slater_isa/check.py b/examples/peg_slater_isa/check.py index dea339b87..8be36a4bd 100755 --- a/examples/peg_slater_isa/check.py +++ b/examples/peg_slater_isa/check.py @@ -22,7 +22,7 @@ pdb_AB = PDBFile('peg2_dimer.pdb') pdb_A = PDBFile('peg2.pdb') pdb_B = PDBFile('peg2.pdb') - param_file = 'params.1.pickle' + param_file = 'params.0.pickle' H_AB = Hamiltonian(ff) H_A = Hamiltonian(ff) H_B = Hamiltonian(ff) @@ -75,13 +75,13 @@ box = jnp.array(pdb_AB.topology.getPeriodicBoxVectors()._value) * 10 # nn list initial allocation - nbl_AB = nblist.NeighborList(box, rc) + nbl_AB = nblist.NeighborList(box, rc, H_AB.getGenerators()[0].covalent_map) nbl_AB.allocate(pos_AB0) pairs_AB = nbl_AB.pairs - nbl_A = nblist.NeighborList(box, rc) + nbl_A = nblist.NeighborList(box, rc, H_A.getGenerators()[0].covalent_map) nbl_A.allocate(pos_A0) pairs_A = nbl_A.pairs - nbl_B = nblist.NeighborList(box, rc) + nbl_B = nblist.NeighborList(box, rc, H_B.getGenerators()[0].covalent_map) nbl_B.allocate(pos_B0) pairs_B = nbl_B.pairs @@ -159,7 +159,7 @@ # run test for sid in sids: print(sid) - # for sid in ['000']: + # for sid in [sys.argv[1]]: scan_res = data[sid] scan_res_sr = data_sr[sid] scan_res_lr = data_lr[sid] @@ -248,18 +248,20 @@ E_tot_sr = (E_sr_es + E_dmp_es) + (E_ex) + (E_sr_pol) + (E_sr_disp + E_dmp_disp) + (E_dhf) E_tot_lr = E_es + E_pol + E_disp - # if E_tot < 30: - # e_es = (E_es + E_sr_es + E_dmp_es) - # e_ex = (E_ex) - # e_pol = (E_pol + E_sr_pol) - # e_disp = (E_disp + E_dmp_disp + E_sr_disp) - # e_dhf = (E_dhf) - # print(E_tot_ref, E_tot_ref, E_tot, file=ofile_tot) - # print(E_es_ref, E_es_ref, e_es, file=ofile_es) - # print(E_ex_ref, E_ex_ref, e_ex, file=ofile_ex) - # print(E_pol_ref, E_pol_ref, e_pol, file=ofile_pol) - # print(E_disp_ref, E_disp_ref, e_disp, file=ofile_disp) - # print(E_dhf_ref, E_dhf_ref, e_dhf, file=ofile_dhf) + # print(ipt, E_tot, E_tot_ref) if E_tot < 30: - print(E_tot_ref, E_tot_ref, E_tot) + e_es = (E_es + E_sr_es + E_dmp_es) + e_ex = (E_ex) + e_pol = (E_pol + E_sr_pol) + e_disp = (E_disp + E_dmp_disp + E_sr_disp) + e_dhf = (E_dhf) + print(E_tot_ref, E_tot_ref, E_tot, file=ofile_tot) + print(E_es_ref, E_es_ref, e_es, file=ofile_es) + print(E_ex_ref, E_ex_ref, e_ex, file=ofile_ex) + print(E_pol_ref, E_pol_ref, e_pol, file=ofile_pol) + print(E_disp_ref, E_disp_ref, e_disp, file=ofile_disp) + print(E_dhf_ref, E_dhf_ref, e_dhf, file=ofile_dhf) + + # if E_tot < 30: + # print(E_tot_ref, E_tot_ref, E_tot) diff --git a/examples/peg_slater_isa/fit.py b/examples/peg_slater_isa/fit.py index 669dfe364..bb5639ddf 100755 --- a/examples/peg_slater_isa/fit.py +++ b/examples/peg_slater_isa/fit.py @@ -97,13 +97,13 @@ pos_B0 = jnp.array(pdb_AB.positions._value[n_atoms_A:n_atoms]) * 10 box = jnp.array(pdb_AB.topology.getPeriodicBoxVectors()._value) * 10 # nn list initial allocation - nbl_AB = nblist.NeighborList(box, rc) + nbl_AB = nblist.NeighborList(box, rc, H_AB.getGenerators()[0].covalent_map) nbl_AB.allocate(pos_AB0) pairs_AB = nbl_AB.pairs - nbl_A = nblist.NeighborList(box, rc) + nbl_A = nblist.NeighborList(box, rc, H_A.getGenerators()[0].covalent_map) nbl_A.allocate(pos_A0) pairs_A = nbl_A.pairs - nbl_B = nblist.NeighborList(box, rc) + nbl_B = nblist.NeighborList(box, rc, H_B.getGenerators()[0].covalent_map) nbl_B.allocate(pos_B0) pairs_B = nbl_B.pairs @@ -298,7 +298,7 @@ def mask_fn(grads): optimizer = optax.adam(lr) opt_state = optimizer.init(params) - n_epochs = 1000 + n_epochs = 2000 for i_epoch in range(n_epochs): np.random.shuffle(sids) for sid in sids: diff --git a/examples/peg_slater_isa/log_fit.0 b/examples/peg_slater_isa/log_fit.0 index bfb334200..801343d70 100644 --- a/examples/peg_slater_isa/log_fit.0 +++ b/examples/peg_slater_isa/log_fit.0 @@ -16639,3 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examples/md_ipi/density_0.03338_init.pdb | 3056 +++++++++++++++++++++ examples/md_ipi/driver.py | 275 ++ examples/md_ipi/forcefield.xml | 40 + examples/md_ipi/input.xml | 38 + examples/md_ipi/intra.py | 533 ++++ examples/md_ipi/model6.py | 162 ++ examples/md_ipi/para/W_H1 | 1190 +++++++++ examples/md_ipi/para/W_O1 | 1190 +++++++++ examples/md_ipi/para/atom | 3054 +++++++++++++++++++++ examples/md_ipi/para/cell | 3 + examples/md_ipi/para/input | 26 + examples/md_ipi/para/weight_wave_H | 72 + examples/md_ipi/para/weight_wave_O | 72 + examples/md_ipi/residues.xml | 6 + examples/md_ipi/run_EANN.sh | 19 + examples/md_ipi/run_client_dmff.sh | 17 + examples/md_ipi/run_server.sh | 7 + 21 files changed, 13020 insertions(+) create mode 100644 examples/md_ipi/.tmp.xml create mode 100644 examples/md_ipi/client_EANN.py create mode 100755 examples/md_ipi/client_dmff.py create mode 100644 examples/md_ipi/density_0.03338.pdb create mode 100644 examples/md_ipi/density_0.03338_init.pdb create mode 100644 examples/md_ipi/driver.py create mode 100644 examples/md_ipi/forcefield.xml create mode 100644 examples/md_ipi/input.xml create mode 100755 examples/md_ipi/intra.py create mode 100755 examples/md_ipi/model6.py create mode 100644 examples/md_ipi/para/W_H1 create mode 100644 examples/md_ipi/para/W_O1 create mode 100644 examples/md_ipi/para/atom create mode 100644 examples/md_ipi/para/cell create mode 100644 examples/md_ipi/para/input create mode 100644 examples/md_ipi/para/weight_wave_H create mode 100644 examples/md_ipi/para/weight_wave_O create mode 100644 examples/md_ipi/residues.xml create mode 100644 examples/md_ipi/run_EANN.sh create mode 100755 examples/md_ipi/run_client_dmff.sh create mode 100755 examples/md_ipi/run_server.sh diff --git a/examples/md_ipi/.tmp.xml b/examples/md_ipi/.tmp.xml new file mode 100644 index 000000000..416b41cd1 --- /dev/null +++ b/examples/md_ipi/.tmp.xml @@ -0,0 +1,38 @@ + + + [ step, time{picosecond}, temperature{kelvin}, potential{kiloj/mol} ] + positions{angstrom} + + + 100 + + 12345 + + +
unix_dmff_442068
+ + +
unix_eann_442068
+ + + + density_0.03338_init.pdb + 295 + + + + + + + + 0.50 + + 1000 + + + + + 295 + + + diff --git a/examples/md_ipi/client_EANN.py b/examples/md_ipi/client_EANN.py new file mode 100644 index 000000000..4c44ee2c0 --- /dev/null +++ b/examples/md_ipi/client_EANN.py @@ -0,0 +1,50 @@ +#!/usr/bin/env python3 +import os +import sys +import driver +import numpy as np +import EANN +#import time + + +class OpenmmDriver(driver.BaseDriver): + + def __init__(self, addr, port, socktype): + addr = addr + '_%s'%os.environ['SLURM_JOB_ID'] + driver.BaseDriver.__init__(self, port, addr, socktype) + + return + + def grad(self, crd, cell): # receive SI input, return SI values + positions = np.array(crd*1e10) # convert to Angstrom + length = np.size(positions,0) + coor = np.zeros((3,length),dtype=np.float64,order="F") + coor = positions.transpose() + y = np.zeros(1,dtype=np.float64,order="F") + eaforce = np.zeros(3*length,dtype=np.float64,order="F") + table = 0 + start_force = 1 + #time1 = time.time() + EANN.eann_out(table,start_force,coor,y,eaforce) + #time2 = time.time() + #print('calculate:',time2-time1) + # finish calculating but wrong format & unit + grad = np.zeros((length,3)) + grad = eaforce.reshape(length,3) + + # convert to SI + energy = y * 1000 / 6.0221409e+23 # kj/mol to Joules + grad = -(grad * 1000 / 6.0221409e+23 * 1e10) # convert kj/mol/A to joule/m + #print(grad) + return energy, grad + +if __name__ == '__main__': + EANN.init_pes() + addr = sys.argv[1] + port = int(sys.argv[2]) + socktype = sys.argv[3] + driver_openmm = OpenmmDriver(addr, port, socktype) + while True: + driver_openmm.parse() + EANN.deallocate_all() + diff --git a/examples/md_ipi/client_dmff.py b/examples/md_ipi/client_dmff.py new file mode 100755 index 000000000..4ae30f170 --- /dev/null +++ b/examples/md_ipi/client_dmff.py @@ -0,0 +1,115 @@ +#!/usr/bin/env python3 +import os +import sys +import driver +import numpy as np +import jax +import jax.numpy as jnp +import dmff.admp.pme +import openmm.app as app +from model6 import compute_leading_terms +import openmm.unit as unit +from dmff.api import Hamiltonian +from dmff.common import nblist +from dmff.admp.parser import * +from dmff.admp.pairwise import ( + TT_damping_qq_c6_kernel, + generate_pairwise_interaction, + slater_disp_damping_kernel, + slater_sr_kernel, + TT_damping_qq_kernel +) +from intra import onebodyenergy +from jax_md import space, partition +from jax import jit, vmap +# os.environ['TF_FORCE_GPU_ALLOW_GROWTH'] = 'true' +# os.environ["CUDA_DEVICE_ORDER"]="PCI_BUS_ID" # see issue #152 +# os.environ["CUDA_VISIBLE_DEVICES"]="1" + +dmff.admp.pme.DEFAULT_THOLE_WIDTH = 2.6 + +class DMFFDriver(driver.BaseDriver): + + def __init__(self, addr, port, pdb, ffxml, topo_xml, socktype, device='cpu'): + addr = addr + '_%s' %os.environ['SLURM_JOB_ID'] + # set up the interface with ipi + driver.BaseDriver.__init__(self, port, addr, socktype) + # set up various force calculators + #self.pdb = pdb + H = Hamiltonian(ffxml) + app.Topology.loadBondDefinitions(topo_xml) + pdb = app.PDBFile(pdb) + positions = jnp.array(pdb.positions._value) * 10 + a, b, c = pdb.topology.getPeriodicBoxVectors() + box = jnp.array([a._value, b._value, c._value]) * 10 + #self.box = box + rc = 4 + disp_generator, pme_generator = H.getGenerators() + pots = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, step_pol=5) + pot_disp = pots.dmff_potentials['ADMPDispForce'] + pot_pme = pots.dmff_potentials['ADMPPmeForce'] + pot_sr = generate_pairwise_interaction(TT_damping_qq_c6_kernel, static_args={}) + + + self.nbl = nblist.NeighborList(box, rc, H.getGenerators()[0].covalent_map) + self.nbl.allocate(positions) + pairs = self.nbl.pairs + + def admp_calculator(positions, box, pairs): + params_pme = pme_generator.paramtree['ADMPPmeForce'] + params_disp = disp_generator.paramtree['ADMPDispForce'] + c0, c6_list = compute_leading_terms(positions,box) # compute fluctuated leading terms + Q_local = params_pme["Q_local"][pme_generator.map_atomtype] + Q_local = Q_local.at[:,0].set(c0) # change fixed charge into fluctuated one + pol = params_pme["pol"][pme_generator.map_atomtype] + tholes = params_pme["tholes"][pme_generator.map_atomtype] + c8_list = jnp.sqrt(params_disp["C8"][disp_generator.map_atomtype]*1e8) + c10_list = jnp.sqrt(params_disp["C10"][disp_generator.map_atomtype]*1e10) + c_list = jnp.vstack((c6_list, c8_list, c10_list)) + covalent_map = disp_generator.covalent_map + a_list = (params_disp["A"][disp_generator.map_atomtype] / 2625.5) + b_list = params_disp["B"][disp_generator.map_atomtype] * 0.0529177249 + q_list = c0 + E_pme = pme_generator.pme_force.get_energy( + positions, box, pairs, Q_local, pol, tholes, params_pme["mScales"], params_pme["pScales"], params_pme["dScales"] + ) + E_disp = disp_generator.disp_pme_force.get_energy(positions, box, pairs, c_list.T, params_disp["mScales"]) + E_sr = pot_sr(positions, box, pairs, params_disp["mScales"], a_list, b_list, q_list, c_list[0], c_list[1], c_list[2]) + + E4 = onebodyenergy(positions, box) + + return E_pme - E_disp + E_sr + E4 + self.tot_force = jit(jax.value_and_grad(admp_calculator,argnums=(0))) + + # compile tot_force function + E, F = self.tot_force(positions, box, pairs) + + + def grad(self, crd, cell): # receive SI input, return SI values + positions = jnp.array(crd*1e10) # convert to angstrom + box = jnp.array(cell*1e10) # convert to angstrom + # nb list + nbl = self.nbl.allocate(positions) + pairs = self.nbl.pairs + energy, grad = self.tot_force(positions, box, pairs) + energy = np.float64(energy) + grad = np.float64(grad) + energy = energy * 1000 / 6.0221409e+23 # kj/mol to Joules + grad = grad * 1000 / 6.0221409e+23 * 1e10 # convert kj/mol/A to joule/m + + return energy, grad + + +if __name__ == '__main__': + # the forces are composed by three parts: + # the long range part computed using openmm, parameters in xml + # the short range part writen by hand, parameters in psr + fn_pdb = sys.argv[1] # pdb file used to define openmm topology, this one should contain all virtual sites + ff_xml = sys.argv[2] # xml file that defines the force field + topo_xml = sys.argv[3] + addr = sys.argv[4] + port = int(sys.argv[5]) + socktype = sys.argv[6] + driver_dmff = DMFFDriver(addr, port, fn_pdb, ff_xml, topo_xml, socktype) + while True: + driver_dmff.parse() diff --git a/examples/md_ipi/density_0.03338.pdb b/examples/md_ipi/density_0.03338.pdb new file mode 100644 index 000000000..cf606d526 --- /dev/null +++ b/examples/md_ipi/density_0.03338.pdb @@ -0,0 +1,3057 @@ +CRYST1 31.24 31.24 31.24 90.00 90.00 90.00 P 1 1 +MODEL 1 +HETATM 1 O HOH A 1 25.175 22.305 16.545 1.00 0.00 O +HETATM 2 H1 HOH A 1 24.749 22.864 17.195 1.00 0.00 H +HETATM 3 H2 HOH A 1 25.475 22.910 15.866 1.00 0.00 H +HETATM 4 O HOH A 2 23.436 24.025 18.158 1.00 0.00 O +HETATM 5 H1 HOH A 2 22.664 23.459 18.191 1.00 0.00 H +HETATM 6 H2 HOH A 2 23.149 24.800 17.676 1.00 0.00 H +HETATM 7 O HOH A 3 8.666 17.980 15.216 1.00 0.00 O +HETATM 8 H1 HOH A 3 9.352 18.623 15.036 1.00 0.00 H +HETATM 9 H2 HOH A 3 9.137 17.208 15.531 1.00 0.00 H +HETATM 10 O HOH A 4 10.852 19.637 14.187 1.00 0.00 O +HETATM 11 H1 HOH A 4 10.489 19.836 13.324 1.00 0.00 H +HETATM 12 H2 HOH A 4 11.639 19.124 14.007 1.00 0.00 H +HETATM 13 O HOH A 5 12.463 22.545 14.108 1.00 0.00 O +HETATM 14 H1 HOH A 5 13.157 22.267 14.706 1.00 0.00 H +HETATM 15 H2 HOH A 5 12.379 21.822 13.486 1.00 0.00 H +HETATM 16 O HOH A 6 14.939 21.843 15.510 1.00 0.00 O +HETATM 17 H1 HOH A 6 15.392 22.683 15.430 1.00 0.00 H +HETATM 18 H2 HOH A 6 15.475 21.230 15.008 1.00 0.00 H +HETATM 19 O HOH A 7 28.388 4.837 10.557 1.00 0.00 O +HETATM 20 H1 HOH A 7 28.901 5.392 9.970 1.00 0.00 H +HETATM 21 H2 HOH A 7 28.756 3.961 10.442 1.00 0.00 H +HETATM 22 O HOH A 8 29.631 6.303 8.346 1.00 0.00 O +HETATM 23 H1 HOH A 8 28.842 6.702 7.976 1.00 0.00 H +HETATM 24 H2 HOH A 8 29.950 5.718 7.660 1.00 0.00 H +HETATM 25 O HOH A 9 1.627 18.594 7.581 1.00 0.00 O +HETATM 26 H1 HOH A 9 1.533 17.842 8.166 1.00 0.00 H +HETATM 27 H2 HOH A 9 1.127 19.292 8.005 1.00 0.00 H +HETATM 28 O HOH A 10 0.814 16.247 9.136 1.00 0.00 O +HETATM 29 H1 HOH A 10 0.582 15.667 8.410 1.00 0.00 H +HETATM 30 H2 HOH A 10 -0.008 16.392 9.603 1.00 0.00 H +HETATM 31 O HOH A 11 6.555 24.911 4.695 1.00 0.00 O +HETATM 32 H1 HOH A 11 6.717 25.684 5.236 1.00 0.00 H +HETATM 33 H2 HOH A 11 6.980 24.194 5.165 1.00 0.00 H +HETATM 34 O HOH A 12 7.580 27.256 6.120 1.00 0.00 O +HETATM 35 H1 HOH A 12 7.874 27.767 5.365 1.00 0.00 H +HETATM 36 H2 HOH A 12 8.381 27.061 6.606 1.00 0.00 H +HETATM 37 O HOH A 13 22.252 2.396 24.356 1.00 0.00 O +HETATM 38 H1 HOH A 13 21.446 2.242 24.849 1.00 0.00 H +HETATM 39 H2 HOH A 13 21.960 2.519 23.452 1.00 0.00 H +HETATM 40 O HOH A 14 19.817 1.393 25.641 1.00 0.00 O +HETATM 41 H1 HOH A 14 20.190 0.626 26.077 1.00 0.00 H +HETATM 42 H2 HOH A 14 19.197 1.034 25.007 1.00 0.00 H +HETATM 43 O HOH A 15 27.387 20.314 2.397 1.00 0.00 O +HETATM 44 H1 HOH A 15 28.249 20.472 2.782 1.00 0.00 H +HETATM 45 H2 HOH A 15 27.342 20.915 1.654 1.00 0.00 H +HETATM 46 O HOH A 16 29.777 21.270 3.798 1.00 0.00 O +HETATM 47 H1 HOH A 16 29.409 21.340 4.679 1.00 0.00 H +HETATM 48 H2 HOH A 16 30.000 22.168 3.557 1.00 0.00 H +HETATM 49 O HOH A 17 24.758 28.817 12.939 1.00 0.00 O +HETATM 50 H1 HOH A 17 25.054 27.908 12.983 1.00 0.00 H +HETATM 51 H2 HOH A 17 24.709 29.099 13.852 1.00 0.00 H +HETATM 52 O HOH A 18 25.118 25.923 13.222 1.00 0.00 O +HETATM 53 H1 HOH A 18 24.430 25.633 12.622 1.00 0.00 H +HETATM 54 H2 HOH A 18 24.839 25.608 14.081 1.00 0.00 H +HETATM 55 O HOH A 19 1.251 26.111 29.064 1.00 0.00 O +HETATM 56 H1 HOH A 19 2.177 26.071 28.827 1.00 0.00 H +HETATM 57 H2 HOH A 19 1.250 26.314 30.000 1.00 0.00 H +HETATM 58 O HOH A 20 4.070 25.471 28.590 1.00 0.00 O +HETATM 59 H1 HOH A 20 3.955 24.637 28.133 1.00 0.00 H +HETATM 60 H2 HOH A 20 4.529 25.243 29.398 1.00 0.00 H +HETATM 61 O HOH A 21 27.389 13.595 26.581 1.00 0.00 O +HETATM 62 H1 HOH A 21 26.487 13.857 26.767 1.00 0.00 H +HETATM 63 H2 HOH A 21 27.584 13.993 25.732 1.00 0.00 H +HETATM 64 O HOH A 22 24.491 13.985 26.773 1.00 0.00 O +HETATM 65 H1 HOH A 22 24.239 13.089 26.998 1.00 0.00 H +HETATM 66 H2 HOH A 22 24.091 14.142 25.918 1.00 0.00 H +HETATM 67 O HOH A 23 27.106 9.133 3.515 1.00 0.00 O +HETATM 68 H1 HOH A 23 27.018 9.921 2.979 1.00 0.00 H +HETATM 69 H2 HOH A 23 26.711 9.367 4.355 1.00 0.00 H +HETATM 70 O HOH A 24 27.283 11.738 2.186 1.00 0.00 O +HETATM 71 H1 HOH A 24 28.202 11.701 1.918 1.00 0.00 H +HETATM 72 H2 HOH A 24 27.242 12.463 2.808 1.00 0.00 H +HETATM 73 O HOH A 25 15.513 14.065 29.610 1.00 0.00 O +HETATM 74 H1 HOH A 25 16.141 13.387 29.362 1.00 0.00 H +HETATM 75 H2 HOH A 25 16.047 14.757 30.000 1.00 0.00 H +HETATM 76 O HOH A 26 17.435 11.862 29.412 1.00 0.00 O +HETATM 77 H1 HOH A 26 16.909 11.175 29.823 1.00 0.00 H +HETATM 78 H2 HOH A 26 18.180 11.981 30.000 1.00 0.00 H +HETATM 79 O HOH A 27 6.539 15.263 11.697 1.00 0.00 O +HETATM 80 H1 HOH A 27 6.868 14.982 12.551 1.00 0.00 H +HETATM 81 H2 HOH A 27 7.101 15.998 11.452 1.00 0.00 H +HETATM 82 O HOH A 28 7.261 14.865 14.509 1.00 0.00 O +HETATM 83 H1 HOH A 28 6.379 14.852 14.884 1.00 0.00 H +HETATM 84 H2 HOH A 28 7.674 15.640 14.888 1.00 0.00 H +HETATM 85 O HOH A 29 29.126 10.153 8.629 1.00 0.00 O +HETATM 86 H1 HOH A 29 29.255 10.375 7.707 1.00 0.00 H +HETATM 87 H2 HOH A 29 29.915 9.670 8.873 1.00 0.00 H +HETATM 88 O HOH A 30 29.378 10.281 5.713 1.00 0.00 O +HETATM 89 H1 HOH A 30 28.504 9.969 5.479 1.00 0.00 H +HETATM 90 H2 HOH A 30 29.973 9.613 5.373 1.00 0.00 H +HETATM 91 O HOH A 31 15.008 7.594 19.567 1.00 0.00 O +HETATM 92 H1 HOH A 31 15.119 7.399 20.497 1.00 0.00 H +HETATM 93 H2 HOH A 31 14.063 7.698 19.454 1.00 0.00 H +HETATM 94 O HOH A 32 15.170 6.470 22.267 1.00 0.00 O +HETATM 95 H1 HOH A 32 15.742 5.725 22.080 1.00 0.00 H +HETATM 96 H2 HOH A 32 14.343 6.077 22.544 1.00 0.00 H +HETATM 97 O HOH A 33 24.123 15.176 10.909 1.00 0.00 O +HETATM 98 H1 HOH A 33 24.901 15.658 10.628 1.00 0.00 H +HETATM 99 H2 HOH A 33 24.203 14.322 10.485 1.00 0.00 H +HETATM 100 O HOH A 34 26.215 16.717 9.555 1.00 0.00 O +HETATM 101 H1 HOH A 34 25.696 17.485 9.315 1.00 0.00 H +HETATM 102 H2 HOH A 34 26.467 16.325 8.719 1.00 0.00 H +HETATM 103 O HOH A 35 25.842 2.926 0.685 1.00 0.00 O +HETATM 104 H1 HOH A 35 26.459 3.173 1.374 1.00 0.00 H +HETATM 105 H2 HOH A 35 25.971 3.581 -0.000 1.00 0.00 H +HETATM 106 O HOH A 36 27.340 4.088 2.918 1.00 0.00 O +HETATM 107 H1 HOH A 36 26.667 4.020 3.596 1.00 0.00 H +HETATM 108 H2 HOH A 36 27.478 5.029 2.809 1.00 0.00 H +HETATM 109 O HOH A 37 26.934 22.974 29.101 1.00 0.00 O +HETATM 110 H1 HOH A 37 27.133 23.762 28.595 1.00 0.00 H +HETATM 111 H2 HOH A 37 26.829 23.286 30.000 1.00 0.00 H +HETATM 112 O HOH A 38 28.069 25.329 27.778 1.00 0.00 O +HETATM 113 H1 HOH A 38 28.814 24.908 27.348 1.00 0.00 H +HETATM 114 H2 HOH A 38 28.463 25.938 28.402 1.00 0.00 H +HETATM 115 O HOH A 39 21.401 21.808 8.377 1.00 0.00 O +HETATM 116 H1 HOH A 39 20.915 21.320 7.713 1.00 0.00 H +HETATM 117 H2 HOH A 39 21.403 22.711 8.059 1.00 0.00 H +HETATM 118 O HOH A 40 20.402 20.350 6.040 1.00 0.00 O +HETATM 119 H1 HOH A 40 21.077 19.672 5.993 1.00 0.00 H +HETATM 120 H2 HOH A 40 20.506 20.852 5.231 1.00 0.00 H +HETATM 121 O HOH A 41 17.146 7.120 23.040 1.00 0.00 O +HETATM 122 H1 HOH A 41 17.808 7.642 22.587 1.00 0.00 H +HETATM 123 H2 HOH A 41 17.192 7.412 23.951 1.00 0.00 H +HETATM 124 O HOH A 42 19.546 8.349 21.894 1.00 0.00 O +HETATM 125 H1 HOH A 42 19.915 7.575 21.468 1.00 0.00 H +HETATM 126 H2 HOH A 42 20.185 8.585 22.565 1.00 0.00 H +HETATM 127 O HOH A 43 21.518 29.905 1.168 1.00 0.00 O +HETATM 128 H1 HOH A 43 20.603 29.910 1.447 1.00 0.00 H +HETATM 129 H2 HOH A 43 21.659 29.024 0.819 1.00 0.00 H +HETATM 130 O HOH A 44 18.913 29.624 2.478 1.00 0.00 O +HETATM 131 H1 HOH A 44 19.138 30.000 3.329 1.00 0.00 H +HETATM 132 H2 HOH A 44 18.701 28.710 2.666 1.00 0.00 H +HETATM 133 O HOH A 45 28.600 28.373 12.620 1.00 0.00 O +HETATM 134 H1 HOH A 45 28.490 27.995 13.493 1.00 0.00 H +HETATM 135 H2 HOH A 45 28.749 27.619 12.049 1.00 0.00 H +HETATM 136 O HOH A 46 28.839 27.167 15.280 1.00 0.00 O +HETATM 137 H1 HOH A 46 29.457 27.789 15.665 1.00 0.00 H +HETATM 138 H2 HOH A 46 29.314 26.337 15.257 1.00 0.00 H +HETATM 139 O HOH A 47 0.133 7.561 21.579 1.00 0.00 O +HETATM 140 H1 HOH A 47 0.402 6.783 22.067 1.00 0.00 H +HETATM 141 H2 HOH A 47 -0.005 7.249 20.685 1.00 0.00 H +HETATM 142 O HOH A 48 1.466 5.265 22.818 1.00 0.00 O +HETATM 143 H1 HOH A 48 2.210 5.724 23.209 1.00 0.00 H +HETATM 144 H2 HOH A 48 1.857 4.682 22.167 1.00 0.00 H +HETATM 145 O HOH A 49 26.542 3.942 23.693 1.00 0.00 O +HETATM 146 H1 HOH A 49 27.375 3.926 24.163 1.00 0.00 H +HETATM 147 H2 HOH A 49 26.763 3.673 22.801 1.00 0.00 H +HETATM 148 O HOH A 50 29.192 4.392 24.859 1.00 0.00 O +HETATM 149 H1 HOH A 50 29.041 5.263 25.228 1.00 0.00 H +HETATM 150 H2 HOH A 50 29.862 4.525 24.189 1.00 0.00 H +HETATM 151 O HOH A 51 10.648 21.636 11.400 1.00 0.00 O +HETATM 152 H1 HOH A 51 11.599 21.644 11.297 1.00 0.00 H +HETATM 153 H2 HOH A 51 10.505 21.800 12.333 1.00 0.00 H +HETATM 154 O HOH A 52 13.533 21.132 11.314 1.00 0.00 O +HETATM 155 H1 HOH A 52 13.522 20.313 10.816 1.00 0.00 H +HETATM 156 H2 HOH A 52 13.882 20.889 12.171 1.00 0.00 H +HETATM 157 O HOH A 53 21.644 12.803 10.659 1.00 0.00 O +HETATM 158 H1 HOH A 53 21.097 13.432 11.130 1.00 0.00 H +HETATM 159 H2 HOH A 53 21.173 12.640 9.842 1.00 0.00 H +HETATM 160 O HOH A 54 19.645 14.269 12.222 1.00 0.00 O +HETATM 161 H1 HOH A 54 19.688 13.755 13.029 1.00 0.00 H +HETATM 162 H2 HOH A 54 18.757 14.129 11.893 1.00 0.00 H +HETATM 163 O HOH A 55 2.391 20.333 17.493 1.00 0.00 O +HETATM 164 H1 HOH A 55 3.058 20.789 18.006 1.00 0.00 H +HETATM 165 H2 HOH A 55 1.676 20.965 17.412 1.00 0.00 H +HETATM 166 O HOH A 56 4.092 21.605 19.511 1.00 0.00 O +HETATM 167 H1 HOH A 56 4.200 20.858 20.101 1.00 0.00 H +HETATM 168 H2 HOH A 56 3.614 22.254 20.028 1.00 0.00 H +HETATM 169 O HOH A 57 7.713 2.571 17.467 1.00 0.00 O +HETATM 170 H1 HOH A 57 8.381 3.171 17.798 1.00 0.00 H +HETATM 171 H2 HOH A 57 7.070 2.514 18.174 1.00 0.00 H +HETATM 172 O HOH A 58 9.934 3.954 18.786 1.00 0.00 O +HETATM 173 H1 HOH A 58 10.642 3.358 18.538 1.00 0.00 H +HETATM 174 H2 HOH A 58 9.884 3.888 19.739 1.00 0.00 H +HETATM 175 O HOH A 59 29.430 3.793 19.811 1.00 0.00 O +HETATM 176 H1 HOH A 59 28.521 3.507 19.712 1.00 0.00 H +HETATM 177 H2 HOH A 59 29.447 4.254 20.649 1.00 0.00 H +HETATM 178 O HOH A 60 26.552 3.468 19.364 1.00 0.00 O +HETATM 179 H1 HOH A 60 26.506 3.805 18.469 1.00 0.00 H +HETATM 180 H2 HOH A 60 26.035 4.085 19.882 1.00 0.00 H +HETATM 181 O HOH A 61 5.741 19.128 6.617 1.00 0.00 O +HETATM 182 H1 HOH A 61 6.589 19.285 7.032 1.00 0.00 H +HETATM 183 H2 HOH A 61 5.956 18.760 5.760 1.00 0.00 H +HETATM 184 O HOH A 62 8.358 20.068 7.541 1.00 0.00 O +HETATM 185 H1 HOH A 62 8.111 20.959 7.791 1.00 0.00 H +HETATM 186 H2 HOH A 62 8.975 20.182 6.818 1.00 0.00 H +HETATM 187 O HOH A 63 16.833 7.327 12.868 1.00 0.00 O +HETATM 188 H1 HOH A 63 17.503 6.702 13.144 1.00 0.00 H +HETATM 189 H2 HOH A 63 17.251 7.834 12.171 1.00 0.00 H +HETATM 190 O HOH A 64 19.110 5.865 13.992 1.00 0.00 O +HETATM 191 H1 HOH A 64 18.972 6.072 14.917 1.00 0.00 H +HETATM 192 H2 HOH A 64 19.946 6.277 13.774 1.00 0.00 H +HETATM 193 O HOH A 65 10.448 22.006 8.592 1.00 0.00 O +HETATM 194 H1 HOH A 65 9.736 21.720 9.165 1.00 0.00 H +HETATM 195 H2 HOH A 65 10.130 21.830 7.707 1.00 0.00 H +HETATM 196 O HOH A 66 8.469 20.600 10.233 1.00 0.00 O +HETATM 197 H1 HOH A 66 9.070 20.103 10.789 1.00 0.00 H +HETATM 198 H2 HOH A 66 7.996 19.934 9.734 1.00 0.00 H +HETATM 199 O HOH A 67 9.638 7.195 13.398 1.00 0.00 O +HETATM 200 H1 HOH A 67 9.505 7.014 12.467 1.00 0.00 H +HETATM 201 H2 HOH A 67 10.582 7.327 13.485 1.00 0.00 H +HETATM 202 O HOH A 68 9.431 6.118 10.681 1.00 0.00 O +HETATM 203 H1 HOH A 68 8.889 5.351 10.870 1.00 0.00 H +HETATM 204 H2 HOH A 68 10.262 5.757 10.372 1.00 0.00 H +HETATM 205 O HOH A 69 27.781 11.682 9.460 1.00 0.00 O +HETATM 206 H1 HOH A 69 26.883 11.579 9.774 1.00 0.00 H +HETATM 207 H2 HOH A 69 27.692 11.818 8.517 1.00 0.00 H +HETATM 208 O HOH A 70 25.076 10.835 10.201 1.00 0.00 O +HETATM 209 H1 HOH A 70 25.302 10.049 10.699 1.00 0.00 H +HETATM 210 H2 HOH A 70 24.581 10.511 9.449 1.00 0.00 H +HETATM 211 O HOH A 71 19.448 22.986 23.278 1.00 0.00 O +HETATM 212 H1 HOH A 71 19.265 22.883 24.212 1.00 0.00 H +HETATM 213 H2 HOH A 71 18.642 23.354 22.915 1.00 0.00 H +HETATM 214 O HOH A 72 18.591 22.208 25.970 1.00 0.00 O +HETATM 215 H1 HOH A 72 18.919 21.309 25.972 1.00 0.00 H +HETATM 216 H2 HOH A 72 17.640 22.119 26.034 1.00 0.00 H +HETATM 217 O HOH A 73 24.069 17.897 6.744 1.00 0.00 O +HETATM 218 H1 HOH A 73 24.797 17.437 6.327 1.00 0.00 H +HETATM 219 H2 HOH A 73 24.304 17.930 7.671 1.00 0.00 H +HETATM 220 O HOH A 74 26.051 16.016 5.687 1.00 0.00 O +HETATM 221 H1 HOH A 74 25.457 15.431 5.215 1.00 0.00 H +HETATM 222 H2 HOH A 74 26.432 15.471 6.375 1.00 0.00 H +HETATM 223 O HOH A 75 5.267 14.098 26.296 1.00 0.00 O +HETATM 224 H1 HOH A 75 4.779 14.829 26.675 1.00 0.00 H +HETATM 225 H2 HOH A 75 5.581 13.601 27.051 1.00 0.00 H +HETATM 226 O HOH A 76 4.295 16.558 27.557 1.00 0.00 O +HETATM 227 H1 HOH A 76 4.744 17.193 26.999 1.00 0.00 H +HETATM 228 H2 HOH A 76 4.672 16.690 28.427 1.00 0.00 H +HETATM 229 O HOH A 77 26.889 12.793 28.975 1.00 0.00 O +HETATM 230 H1 HOH A 77 26.397 11.979 28.875 1.00 0.00 H +HETATM 231 H2 HOH A 77 27.389 12.675 29.783 1.00 0.00 H +HETATM 232 O HOH A 78 25.040 10.523 29.075 1.00 0.00 O +HETATM 233 H1 HOH A 78 24.222 10.995 28.912 1.00 0.00 H +HETATM 234 H2 HOH A 78 24.945 10.175 29.961 1.00 0.00 H +HETATM 235 O HOH A 79 27.108 20.663 12.545 1.00 0.00 O +HETATM 236 H1 HOH A 79 27.967 21.067 12.665 1.00 0.00 H +HETATM 237 H2 HOH A 79 27.144 20.275 11.670 1.00 0.00 H +HETATM 238 O HOH A 80 29.527 22.315 12.572 1.00 0.00 O +HETATM 239 H1 HOH A 80 29.138 23.136 12.874 1.00 0.00 H +HETATM 240 H2 HOH A 80 29.842 22.506 11.689 1.00 0.00 H +HETATM 241 O HOH A 81 15.369 6.421 17.677 1.00 0.00 O +HETATM 242 H1 HOH A 81 15.479 6.016 16.816 1.00 0.00 H +HETATM 243 H2 HOH A 81 16.230 6.347 18.089 1.00 0.00 H +HETATM 244 O HOH A 82 15.674 4.686 15.336 1.00 0.00 O +HETATM 245 H1 HOH A 82 14.884 4.156 15.445 1.00 0.00 H +HETATM 246 H2 HOH A 82 16.397 4.067 15.438 1.00 0.00 H +HETATM 247 O HOH A 83 13.390 27.805 1.684 1.00 0.00 O +HETATM 248 H1 HOH A 83 12.880 27.091 2.064 1.00 0.00 H +HETATM 249 H2 HOH A 83 14.199 27.822 2.195 1.00 0.00 H +HETATM 250 O HOH A 84 11.716 25.996 3.267 1.00 0.00 O +HETATM 251 H1 HOH A 84 10.930 26.541 3.326 1.00 0.00 H +HETATM 252 H2 HOH A 84 12.024 25.917 4.169 1.00 0.00 H +HETATM 253 O HOH A 85 19.050 18.937 20.460 1.00 0.00 O +HETATM 254 H1 HOH A 85 18.461 19.586 20.077 1.00 0.00 H +HETATM 255 H2 HOH A 85 18.470 18.310 20.891 1.00 0.00 H +HETATM 256 O HOH A 86 17.206 21.123 19.825 1.00 0.00 O +HETATM 257 H1 HOH A 86 17.715 21.851 20.185 1.00 0.00 H +HETATM 258 H2 HOH A 86 16.414 21.094 20.361 1.00 0.00 H +HETATM 259 O HOH A 87 0.927 3.096 19.204 1.00 0.00 O +HETATM 260 H1 HOH A 87 0.984 3.974 18.828 1.00 0.00 H +HETATM 261 H2 HOH A 87 -0.000 2.867 19.143 1.00 0.00 H +HETATM 262 O HOH A 88 0.886 5.953 18.559 1.00 0.00 O +HETATM 263 H1 HOH A 88 1.400 6.276 19.300 1.00 0.00 H +HETATM 264 H2 HOH A 88 0.018 6.338 18.681 1.00 0.00 H +HETATM 265 O HOH A 89 27.009 10.380 18.760 1.00 0.00 O +HETATM 266 H1 HOH A 89 27.698 9.809 19.099 1.00 0.00 H +HETATM 267 H2 HOH A 89 26.870 10.083 17.861 1.00 0.00 H +HETATM 268 O HOH A 90 29.471 8.967 19.486 1.00 0.00 O +HETATM 269 H1 HOH A 90 29.969 9.711 19.826 1.00 0.00 H +HETATM 270 H2 HOH A 90 29.961 8.679 18.716 1.00 0.00 H +HETATM 271 O HOH A 91 27.639 8.241 6.809 1.00 0.00 O +HETATM 272 H1 HOH A 91 27.261 8.569 7.625 1.00 0.00 H +HETATM 273 H2 HOH A 91 27.210 7.397 6.668 1.00 0.00 H +HETATM 274 O HOH A 92 26.840 8.867 9.557 1.00 0.00 O +HETATM 275 H1 HOH A 92 27.704 9.075 9.915 1.00 0.00 H +HETATM 276 H2 HOH A 92 26.560 8.088 10.037 1.00 0.00 H +HETATM 277 O HOH A 93 11.165 29.212 7.517 1.00 0.00 O +HETATM 278 H1 HOH A 93 12.067 29.318 7.818 1.00 0.00 H +HETATM 279 H2 HOH A 93 10.715 30.000 7.825 1.00 0.00 H +HETATM 280 O HOH A 94 13.715 29.379 8.949 1.00 0.00 O +HETATM 281 H1 HOH A 94 13.736 28.492 9.311 1.00 0.00 H +HETATM 282 H2 HOH A 94 13.662 29.951 9.715 1.00 0.00 H +HETATM 283 O HOH A 95 3.036 20.745 12.672 1.00 0.00 O +HETATM 284 H1 HOH A 95 2.823 20.245 11.885 1.00 0.00 H +HETATM 285 H2 HOH A 95 3.991 20.711 12.728 1.00 0.00 H +HETATM 286 O HOH A 96 2.485 18.754 10.595 1.00 0.00 O +HETATM 287 H1 HOH A 96 1.816 18.246 11.056 1.00 0.00 H +HETATM 288 H2 HOH A 96 3.213 18.144 10.479 1.00 0.00 H +HETATM 289 O HOH A 97 10.755 18.042 12.079 1.00 0.00 O +HETATM 290 H1 HOH A 97 10.520 17.714 11.211 1.00 0.00 H +HETATM 291 H2 HOH A 97 11.711 18.084 12.069 1.00 0.00 H +HETATM 292 O HOH A 98 10.196 16.527 9.635 1.00 0.00 O +HETATM 293 H1 HOH A 98 9.605 15.870 10.004 1.00 0.00 H +HETATM 294 H2 HOH A 98 10.957 16.028 9.338 1.00 0.00 H +HETATM 295 O HOH A 99 21.620 21.445 25.219 1.00 0.00 O +HETATM 296 H1 HOH A 99 22.188 21.129 24.518 1.00 0.00 H +HETATM 297 H2 HOH A 99 22.083 22.201 25.581 1.00 0.00 H +HETATM 298 O HOH A 100 23.671 20.252 23.501 1.00 0.00 O +HETATM 299 H1 HOH A 100 23.614 19.348 23.814 1.00 0.00 H +HETATM 300 H2 HOH A 100 24.553 20.536 23.742 1.00 0.00 H +HETATM 301 O HOH A 101 16.449 27.071 26.096 1.00 0.00 O +HETATM 302 H1 HOH A 101 16.758 27.663 26.781 1.00 0.00 H +HETATM 303 H2 HOH A 101 17.042 27.223 25.360 1.00 0.00 H +HETATM 304 O HOH A 102 17.128 29.291 27.883 1.00 0.00 O +HETATM 305 H1 HOH A 102 16.244 29.619 28.049 1.00 0.00 H +HETATM 306 H2 HOH A 102 17.569 30.003 27.421 1.00 0.00 H +HETATM 307 O HOH A 103 23.163 0.135 10.057 1.00 0.00 O +HETATM 308 H1 HOH A 103 23.826 0.824 10.036 1.00 0.00 H +HETATM 309 H2 HOH A 103 22.929 -0.001 9.138 1.00 0.00 H +HETATM 310 O HOH A 104 24.744 2.598 9.915 1.00 0.00 O +HETATM 311 H1 HOH A 104 24.300 3.094 10.604 1.00 0.00 H +HETATM 312 H2 HOH A 104 24.572 3.090 9.113 1.00 0.00 H +HETATM 313 O HOH A 105 20.635 6.807 23.779 1.00 0.00 O +HETATM 314 H1 HOH A 105 20.202 5.984 24.007 1.00 0.00 H +HETATM 315 H2 HOH A 105 21.114 7.054 24.570 1.00 0.00 H +HETATM 316 O HOH A 106 18.940 4.627 24.759 1.00 0.00 O +HETATM 317 H1 HOH A 106 18.099 4.934 24.419 1.00 0.00 H +HETATM 318 H2 HOH A 106 18.839 4.649 25.710 1.00 0.00 H +HETATM 319 O HOH A 107 23.557 5.499 28.413 1.00 0.00 O +HETATM 320 H1 HOH A 107 23.431 6.319 28.891 1.00 0.00 H +HETATM 321 H2 HOH A 107 23.761 5.770 27.518 1.00 0.00 H +HETATM 322 O HOH A 108 22.657 8.015 29.614 1.00 0.00 O +HETATM 323 H1 HOH A 108 21.837 7.705 30.001 1.00 0.00 H +HETATM 324 H2 HOH A 108 22.388 8.653 28.954 1.00 0.00 H +HETATM 325 O HOH A 109 9.191 17.586 7.989 1.00 0.00 O +HETATM 326 H1 HOH A 109 10.056 17.875 7.699 1.00 0.00 H +HETATM 327 H2 HOH A 109 8.943 18.211 8.669 1.00 0.00 H +HETATM 328 O HOH A 110 12.023 18.223 7.590 1.00 0.00 O +HETATM 329 H1 HOH A 110 12.381 17.338 7.658 1.00 0.00 H +HETATM 330 H2 HOH A 110 12.395 18.693 8.336 1.00 0.00 H +HETATM 331 O HOH A 111 29.214 6.787 4.684 1.00 0.00 O +HETATM 332 H1 HOH A 111 28.887 6.074 5.233 1.00 0.00 H +HETATM 333 H2 HOH A 111 28.765 6.671 3.847 1.00 0.00 H +HETATM 334 O HOH A 112 28.578 4.279 6.059 1.00 0.00 O +HETATM 335 H1 HOH A 112 29.463 4.034 6.330 1.00 0.00 H +HETATM 336 H2 HOH A 112 28.312 3.591 5.449 1.00 0.00 H +HETATM 337 O HOH A 113 3.798 12.379 9.475 1.00 0.00 O +HETATM 338 H1 HOH A 113 4.627 11.909 9.387 1.00 0.00 H +HETATM 339 H2 HOH A 113 3.692 12.506 10.418 1.00 0.00 H +HETATM 340 O HOH A 114 6.029 10.483 9.371 1.00 0.00 O +HETATM 341 H1 HOH A 114 5.640 9.834 8.783 1.00 0.00 H +HETATM 342 H2 HOH A 114 6.145 10.018 10.199 1.00 0.00 H +HETATM 343 O HOH A 115 26.692 30.002 17.094 1.00 0.00 O +HETATM 344 H1 HOH A 115 26.355 29.414 17.769 1.00 0.00 H +HETATM 345 H2 HOH A 115 26.686 29.479 16.293 1.00 0.00 H +HETATM 346 O HOH A 116 26.188 27.970 19.143 1.00 0.00 O +HETATM 347 H1 HOH A 116 26.905 28.187 19.741 1.00 0.00 H +HETATM 348 H2 HOH A 116 26.390 27.088 18.833 1.00 0.00 H +HETATM 349 O HOH A 117 19.996 9.604 6.531 1.00 0.00 O +HETATM 350 H1 HOH A 117 20.342 8.825 6.097 1.00 0.00 H +HETATM 351 H2 HOH A 117 20.258 9.505 7.447 1.00 0.00 H +HETATM 352 O HOH A 118 20.607 6.953 5.443 1.00 0.00 O +HETATM 353 H1 HOH A 118 19.769 6.777 5.013 1.00 0.00 H +HETATM 354 H2 HOH A 118 20.671 6.288 6.129 1.00 0.00 H +HETATM 355 O HOH A 119 26.521 21.500 6.873 1.00 0.00 O +HETATM 356 H1 HOH A 119 26.152 22.058 7.557 1.00 0.00 H +HETATM 357 H2 HOH A 119 27.467 21.629 6.942 1.00 0.00 H +HETATM 358 O HOH A 120 25.498 23.637 8.597 1.00 0.00 O +HETATM 359 H1 HOH A 120 24.860 24.017 7.993 1.00 0.00 H +HETATM 360 H2 HOH A 120 26.144 24.329 8.735 1.00 0.00 H +HETATM 361 O HOH A 121 1.945 8.398 14.854 1.00 0.00 O +HETATM 362 H1 HOH A 121 1.790 8.056 15.734 1.00 0.00 H +HETATM 363 H2 HOH A 121 2.845 8.723 14.877 1.00 0.00 H +HETATM 364 O HOH A 122 1.411 7.906 17.692 1.00 0.00 O +HETATM 365 H1 HOH A 122 0.578 8.373 17.766 1.00 0.00 H +HETATM 366 H2 HOH A 122 2.010 8.389 18.261 1.00 0.00 H +HETATM 367 O HOH A 123 27.303 11.704 22.846 1.00 0.00 O +HETATM 368 H1 HOH A 123 27.807 11.066 22.341 1.00 0.00 H +HETATM 369 H2 HOH A 123 27.811 11.832 23.647 1.00 0.00 H +HETATM 370 O HOH A 124 28.619 9.367 21.666 1.00 0.00 O +HETATM 371 H1 HOH A 124 27.842 8.833 21.500 1.00 0.00 H +HETATM 372 H2 HOH A 124 29.120 8.871 22.314 1.00 0.00 H +HETATM 373 O HOH A 125 26.904 3.221 11.445 1.00 0.00 O +HETATM 374 H1 HOH A 125 26.527 3.805 12.103 1.00 0.00 H +HETATM 375 H2 HOH A 125 26.592 3.568 10.609 1.00 0.00 H +HETATM 376 O HOH A 126 25.264 4.711 13.362 1.00 0.00 O +HETATM 377 H1 HOH A 126 24.950 3.974 13.887 1.00 0.00 H +HETATM 378 H2 HOH A 126 24.476 5.073 12.957 1.00 0.00 H +HETATM 379 O HOH A 127 14.087 10.230 2.306 1.00 0.00 O +HETATM 380 H1 HOH A 127 13.438 10.191 3.008 1.00 0.00 H +HETATM 381 H2 HOH A 127 14.316 9.316 2.139 1.00 0.00 H +HETATM 382 O HOH A 128 12.556 10.020 4.795 1.00 0.00 O +HETATM 383 H1 HOH A 128 13.011 10.694 5.302 1.00 0.00 H +HETATM 384 H2 HOH A 128 12.736 9.204 5.261 1.00 0.00 H +HETATM 385 O HOH A 129 15.695 17.576 19.226 1.00 0.00 O +HETATM 386 H1 HOH A 129 15.677 16.793 18.676 1.00 0.00 H +HETATM 387 H2 HOH A 129 16.041 17.273 20.065 1.00 0.00 H +HETATM 388 O HOH A 130 15.166 15.046 17.845 1.00 0.00 O +HETATM 389 H1 HOH A 130 14.266 15.219 17.568 1.00 0.00 H +HETATM 390 H2 HOH A 130 15.096 14.312 18.454 1.00 0.00 H +HETATM 391 O HOH A 131 21.987 24.075 15.925 1.00 0.00 O +HETATM 392 H1 HOH A 131 22.790 23.798 15.483 1.00 0.00 H +HETATM 393 H2 HOH A 131 21.582 23.260 16.220 1.00 0.00 H +HETATM 394 O HOH A 132 24.089 23.087 14.139 1.00 0.00 O +HETATM 395 H1 HOH A 132 23.901 23.635 13.377 1.00 0.00 H +HETATM 396 H2 HOH A 132 23.919 22.193 13.842 1.00 0.00 H +HETATM 397 O HOH A 133 12.024 25.525 14.519 1.00 0.00 O +HETATM 398 H1 HOH A 133 12.019 24.781 13.917 1.00 0.00 H +HETATM 399 H2 HOH A 133 11.110 25.805 14.563 1.00 0.00 H +HETATM 400 O HOH A 134 11.970 23.652 12.267 1.00 0.00 O +HETATM 401 H1 HOH A 134 12.706 24.005 11.767 1.00 0.00 H +HETATM 402 H2 HOH A 134 11.208 23.787 11.704 1.00 0.00 H +HETATM 403 O HOH A 135 20.349 29.059 23.079 1.00 0.00 O +HETATM 404 H1 HOH A 135 20.659 28.268 23.519 1.00 0.00 H +HETATM 405 H2 HOH A 135 21.052 29.696 23.207 1.00 0.00 H +HETATM 406 O HOH A 136 21.144 26.912 24.908 1.00 0.00 O +HETATM 407 H1 HOH A 136 20.313 26.801 25.370 1.00 0.00 H +HETATM 408 H2 HOH A 136 21.755 27.218 25.578 1.00 0.00 H +HETATM 409 O HOH A 137 15.082 16.412 10.612 1.00 0.00 O +HETATM 410 H1 HOH A 137 14.907 16.863 11.437 1.00 0.00 H +HETATM 411 H2 HOH A 137 16.014 16.557 10.451 1.00 0.00 H +HETATM 412 O HOH A 138 14.556 18.270 12.815 1.00 0.00 O +HETATM 413 H1 HOH A 138 13.785 18.709 12.453 1.00 0.00 H +HETATM 414 H2 HOH A 138 15.220 18.957 12.873 1.00 0.00 H +HETATM 415 O HOH A 139 25.564 10.730 13.348 1.00 0.00 O +HETATM 416 H1 HOH A 139 26.286 11.066 12.817 1.00 0.00 H +HETATM 417 H2 HOH A 139 25.303 11.470 13.896 1.00 0.00 H +HETATM 418 O HOH A 140 28.084 11.690 12.202 1.00 0.00 O +HETATM 419 H1 HOH A 140 28.632 10.930 12.402 1.00 0.00 H +HETATM 420 H2 HOH A 140 28.464 12.404 12.715 1.00 0.00 H +HETATM 421 O HOH A 141 24.845 14.200 19.827 1.00 0.00 O +HETATM 422 H1 HOH A 141 24.141 14.034 19.201 1.00 0.00 H +HETATM 423 H2 HOH A 141 24.522 13.841 20.653 1.00 0.00 H +HETATM 424 O HOH A 142 22.434 14.140 18.163 1.00 0.00 O +HETATM 425 H1 HOH A 142 22.457 15.043 17.843 1.00 0.00 H +HETATM 426 H2 HOH A 142 21.635 14.090 18.688 1.00 0.00 H +HETATM 427 O HOH A 143 17.784 12.042 14.165 1.00 0.00 O +HETATM 428 H1 HOH A 143 17.460 12.912 13.933 1.00 0.00 H +HETATM 429 H2 HOH A 143 17.350 11.838 14.994 1.00 0.00 H +HETATM 430 O HOH A 144 17.168 14.889 13.852 1.00 0.00 O +HETATM 431 H1 HOH A 144 18.053 15.210 13.674 1.00 0.00 H +HETATM 432 H2 HOH A 144 16.924 15.298 14.682 1.00 0.00 H +HETATM 433 O HOH A 145 7.784 29.353 2.961 1.00 0.00 O +HETATM 434 H1 HOH A 145 7.705 28.474 2.591 1.00 0.00 H +HETATM 435 H2 HOH A 145 7.879 29.926 2.200 1.00 0.00 H +HETATM 436 O HOH A 146 8.111 26.701 1.759 1.00 0.00 O +HETATM 437 H1 HOH A 146 8.769 26.350 2.361 1.00 0.00 H +HETATM 438 H2 HOH A 146 8.555 26.741 0.912 1.00 0.00 H +HETATM 439 O HOH A 147 26.892 7.536 13.011 1.00 0.00 O +HETATM 440 H1 HOH A 147 27.726 7.752 12.593 1.00 0.00 H +HETATM 441 H2 HOH A 147 27.128 6.947 13.727 1.00 0.00 H +HETATM 442 O HOH A 148 29.397 7.674 11.498 1.00 0.00 O +HETATM 443 H1 HOH A 148 29.050 7.486 10.625 1.00 0.00 H +HETATM 444 H2 HOH A 148 29.976 6.937 11.692 1.00 0.00 H +HETATM 445 O HOH A 149 2.022 14.237 19.721 1.00 0.00 O +HETATM 446 H1 HOH A 149 1.741 14.718 18.943 1.00 0.00 H +HETATM 447 H2 HOH A 149 1.212 13.893 20.097 1.00 0.00 H +HETATM 448 O HOH A 150 1.003 16.117 17.718 1.00 0.00 O +HETATM 449 H1 HOH A 150 1.527 16.882 17.958 1.00 0.00 H +HETATM 450 H2 HOH A 150 0.099 16.376 17.894 1.00 0.00 H +HETATM 451 O HOH A 151 24.256 22.402 25.309 1.00 0.00 O +HETATM 452 H1 HOH A 151 25.065 22.398 24.797 1.00 0.00 H +HETATM 453 H2 HOH A 151 24.201 21.520 25.678 1.00 0.00 H +HETATM 454 O HOH A 152 26.417 22.099 23.354 1.00 0.00 O +HETATM 455 H1 HOH A 152 25.980 22.485 22.594 1.00 0.00 H +HETATM 456 H2 HOH A 152 26.558 21.184 23.112 1.00 0.00 H +HETATM 457 O HOH A 153 5.524 20.988 14.825 1.00 0.00 O +HETATM 458 H1 HOH A 153 6.329 21.162 14.338 1.00 0.00 H +HETATM 459 H2 HOH A 153 5.643 21.445 15.658 1.00 0.00 H +HETATM 460 O HOH A 154 8.216 21.117 13.677 1.00 0.00 O +HETATM 461 H1 HOH A 154 8.323 20.192 13.454 1.00 0.00 H +HETATM 462 H2 HOH A 154 8.884 21.284 14.343 1.00 0.00 H +HETATM 463 O HOH A 155 17.978 5.586 3.134 1.00 0.00 O +HETATM 464 H1 HOH A 155 18.596 6.146 2.665 1.00 0.00 H +HETATM 465 H2 HOH A 155 18.002 5.903 4.037 1.00 0.00 H +HETATM 466 O HOH A 156 20.273 6.969 1.949 1.00 0.00 O +HETATM 467 H1 HOH A 156 20.701 6.216 1.541 1.00 0.00 H +HETATM 468 H2 HOH A 156 20.893 7.270 2.612 1.00 0.00 H +HETATM 469 O HOH A 157 22.229 6.013 13.032 1.00 0.00 O +HETATM 470 H1 HOH A 157 22.098 5.318 12.388 1.00 0.00 H +HETATM 471 H2 HOH A 157 22.036 5.600 13.874 1.00 0.00 H +HETATM 472 O HOH A 158 21.269 3.995 11.138 1.00 0.00 O +HETATM 473 H1 HOH A 158 20.730 4.561 10.584 1.00 0.00 H +HETATM 474 H2 HOH A 158 20.647 3.389 11.541 1.00 0.00 H +HETATM 475 O HOH A 159 27.948 20.692 15.420 1.00 0.00 O +HETATM 476 H1 HOH A 159 28.088 21.590 15.122 1.00 0.00 H +HETATM 477 H2 HOH A 159 27.565 20.244 14.666 1.00 0.00 H +HETATM 478 O HOH A 160 27.809 23.498 14.588 1.00 0.00 O +HETATM 479 H1 HOH A 160 27.396 23.860 15.372 1.00 0.00 H +HETATM 480 H2 HOH A 160 27.168 23.635 13.891 1.00 0.00 H +HETATM 481 O HOH A 161 4.662 14.970 10.511 1.00 0.00 O +HETATM 482 H1 HOH A 161 4.597 14.340 11.229 1.00 0.00 H +HETATM 483 H2 HOH A 161 4.367 14.487 9.739 1.00 0.00 H +HETATM 484 O HOH A 162 4.952 12.827 12.487 1.00 0.00 O +HETATM 485 H1 HOH A 162 5.836 13.032 12.795 1.00 0.00 H +HETATM 486 H2 HOH A 162 5.033 11.966 12.076 1.00 0.00 H +HETATM 487 O HOH A 163 12.166 16.309 29.247 1.00 0.00 O +HETATM 488 H1 HOH A 163 12.145 15.355 29.176 1.00 0.00 H +HETATM 489 H2 HOH A 163 12.053 16.620 28.349 1.00 0.00 H +HETATM 490 O HOH A 164 12.640 13.447 28.838 1.00 0.00 O +HETATM 491 H1 HOH A 164 13.431 13.354 29.369 1.00 0.00 H +HETATM 492 H2 HOH A 164 12.924 13.253 27.945 1.00 0.00 H +HETATM 493 O HOH A 165 23.236 23.538 20.356 1.00 0.00 O +HETATM 494 H1 HOH A 165 23.348 24.487 20.307 1.00 0.00 H +HETATM 495 H2 HOH A 165 24.098 23.183 20.139 1.00 0.00 H +HETATM 496 O HOH A 166 23.553 26.361 19.637 1.00 0.00 O +HETATM 497 H1 HOH A 166 22.767 26.461 19.098 1.00 0.00 H +HETATM 498 H2 HOH A 166 24.280 26.498 19.031 1.00 0.00 H +HETATM 499 O HOH A 167 26.700 6.169 27.213 1.00 0.00 O +HETATM 500 H1 HOH A 167 26.377 6.975 27.614 1.00 0.00 H +HETATM 501 H2 HOH A 167 27.072 6.448 26.376 1.00 0.00 H +HETATM 502 O HOH A 168 25.274 8.580 28.071 1.00 0.00 O +HETATM 503 H1 HOH A 168 24.427 8.181 28.275 1.00 0.00 H +HETATM 504 H2 HOH A 168 25.094 9.171 27.341 1.00 0.00 H +HETATM 505 O HOH A 169 10.291 22.352 20.708 1.00 0.00 O +HETATM 506 H1 HOH A 169 9.569 22.940 20.486 1.00 0.00 H +HETATM 507 H2 HOH A 169 10.090 22.048 21.593 1.00 0.00 H +HETATM 508 O HOH A 170 8.360 24.529 20.368 1.00 0.00 O +HETATM 509 H1 HOH A 170 8.961 25.209 20.064 1.00 0.00 H +HETATM 510 H2 HOH A 170 8.032 24.853 21.207 1.00 0.00 H +HETATM 511 O HOH A 171 9.126 22.797 5.054 1.00 0.00 O +HETATM 512 H1 HOH A 171 9.780 23.121 5.673 1.00 0.00 H +HETATM 513 H2 HOH A 171 9.608 22.682 4.234 1.00 0.00 H +HETATM 514 O HOH A 172 11.053 24.291 6.678 1.00 0.00 O +HETATM 515 H1 HOH A 172 10.478 25.000 6.969 1.00 0.00 H +HETATM 516 H2 HOH A 172 11.718 24.723 6.142 1.00 0.00 H +HETATM 517 O HOH A 173 16.589 21.937 17.878 1.00 0.00 O +HETATM 518 H1 HOH A 173 17.092 21.954 17.064 1.00 0.00 H +HETATM 519 H2 HOH A 173 15.857 22.533 17.720 1.00 0.00 H +HETATM 520 O HOH A 174 18.321 22.495 15.582 1.00 0.00 O +HETATM 521 H1 HOH A 174 19.145 22.630 16.052 1.00 0.00 H +HETATM 522 H2 HOH A 174 18.129 23.343 15.183 1.00 0.00 H +HETATM 523 O HOH A 175 16.339 14.099 11.959 1.00 0.00 O +HETATM 524 H1 HOH A 175 16.745 13.242 11.832 1.00 0.00 H +HETATM 525 H2 HOH A 175 16.252 14.459 11.076 1.00 0.00 H +HETATM 526 O HOH A 176 18.067 11.780 11.497 1.00 0.00 O +HETATM 527 H1 HOH A 176 18.720 11.948 12.177 1.00 0.00 H +HETATM 528 H2 HOH A 176 18.551 11.849 10.674 1.00 0.00 H +HETATM 529 O HOH A 177 8.677 8.663 23.701 1.00 0.00 O +HETATM 530 H1 HOH A 177 8.452 8.962 24.582 1.00 0.00 H +HETATM 531 H2 HOH A 177 9.612 8.849 23.616 1.00 0.00 H +HETATM 532 O HOH A 178 8.000 10.104 26.160 1.00 0.00 O +HETATM 533 H1 HOH A 178 7.237 10.586 25.840 1.00 0.00 H +HETATM 534 H2 HOH A 178 8.643 10.781 26.370 1.00 0.00 H +HETATM 535 O HOH A 179 21.950 23.393 23.221 1.00 0.00 O +HETATM 536 H1 HOH A 179 21.514 24.234 23.362 1.00 0.00 H +HETATM 537 H2 HOH A 179 22.437 23.508 22.405 1.00 0.00 H +HETATM 538 O HOH A 180 20.249 25.779 23.246 1.00 0.00 O +HETATM 539 H1 HOH A 180 19.407 25.354 23.415 1.00 0.00 H +HETATM 540 H2 HOH A 180 20.156 26.163 22.375 1.00 0.00 H +HETATM 541 O HOH A 181 6.137 21.182 17.785 1.00 0.00 O +HETATM 542 H1 HOH A 181 6.023 22.113 17.974 1.00 0.00 H +HETATM 543 H2 HOH A 181 5.251 20.820 17.814 1.00 0.00 H +HETATM 544 O HOH A 182 5.731 23.857 18.910 1.00 0.00 O +HETATM 545 H1 HOH A 182 6.430 23.846 19.564 1.00 0.00 H +HETATM 546 H2 HOH A 182 4.923 23.914 19.419 1.00 0.00 H +HETATM 547 O HOH A 183 25.045 14.947 13.414 1.00 0.00 O +HETATM 548 H1 HOH A 183 25.494 14.886 14.256 1.00 0.00 H +HETATM 549 H2 HOH A 183 25.744 14.894 12.763 1.00 0.00 H +HETATM 550 O HOH A 184 26.559 15.312 15.895 1.00 0.00 O +HETATM 551 H1 HOH A 184 26.087 16.070 16.242 1.00 0.00 H +HETATM 552 H2 HOH A 184 27.445 15.633 15.732 1.00 0.00 H +HETATM 553 O HOH A 185 13.628 15.282 24.411 1.00 0.00 O +HETATM 554 H1 HOH A 185 14.433 15.025 24.861 1.00 0.00 H +HETATM 555 H2 HOH A 185 13.785 15.061 23.493 1.00 0.00 H +HETATM 556 O HOH A 186 16.304 14.981 25.566 1.00 0.00 O +HETATM 557 H1 HOH A 186 16.360 15.821 26.022 1.00 0.00 H +HETATM 558 H2 HOH A 186 16.990 15.021 24.900 1.00 0.00 H +HETATM 559 O HOH A 187 29.204 23.911 2.476 1.00 0.00 O +HETATM 560 H1 HOH A 187 28.437 23.917 3.048 1.00 0.00 H +HETATM 561 H2 HOH A 187 28.917 23.441 1.693 1.00 0.00 H +HETATM 562 O HOH A 188 27.003 23.382 4.335 1.00 0.00 O +HETATM 563 H1 HOH A 188 27.517 23.086 5.087 1.00 0.00 H +HETATM 564 H2 HOH A 188 26.489 22.617 4.077 1.00 0.00 H +HETATM 565 O HOH A 189 12.916 16.517 10.241 1.00 0.00 O +HETATM 566 H1 HOH A 189 12.752 16.273 11.152 1.00 0.00 H +HETATM 567 H2 HOH A 189 12.502 17.375 10.143 1.00 0.00 H +HETATM 568 O HOH A 190 11.884 15.645 12.841 1.00 0.00 O +HETATM 569 H1 HOH A 190 11.578 14.773 12.590 1.00 0.00 H +HETATM 570 H2 HOH A 190 11.090 16.118 13.090 1.00 0.00 H +HETATM 571 O HOH A 191 11.078 11.030 8.006 1.00 0.00 O +HETATM 572 H1 HOH A 191 11.864 11.576 8.013 1.00 0.00 H +HETATM 573 H2 HOH A 191 11.187 10.442 8.753 1.00 0.00 H +HETATM 574 O HOH A 192 13.740 12.236 7.799 1.00 0.00 O +HETATM 575 H1 HOH A 192 13.892 12.091 6.864 1.00 0.00 H +HETATM 576 H2 HOH A 192 14.409 11.710 8.237 1.00 0.00 H +HETATM 577 O HOH A 193 4.690 13.658 19.918 1.00 0.00 O +HETATM 578 H1 HOH A 193 4.454 14.084 20.742 1.00 0.00 H +HETATM 579 H2 HOH A 193 4.169 14.111 19.255 1.00 0.00 H +HETATM 580 O HOH A 194 3.490 14.644 22.402 1.00 0.00 O +HETATM 581 H1 HOH A 194 3.348 13.804 22.838 1.00 0.00 H +HETATM 582 H2 HOH A 194 2.610 14.996 22.263 1.00 0.00 H +HETATM 583 O HOH A 195 5.212 23.256 12.478 1.00 0.00 O +HETATM 584 H1 HOH A 195 6.112 23.351 12.168 1.00 0.00 H +HETATM 585 H2 HOH A 195 5.294 22.818 13.326 1.00 0.00 H +HETATM 586 O HOH A 196 7.921 22.988 11.397 1.00 0.00 O +HETATM 587 H1 HOH A 196 7.699 22.638 10.534 1.00 0.00 H +HETATM 588 H2 HOH A 196 8.412 22.286 11.824 1.00 0.00 H +HETATM 589 O HOH A 197 10.802 9.033 20.329 1.00 0.00 O +HETATM 590 H1 HOH A 197 10.059 9.613 20.166 1.00 0.00 H +HETATM 591 H2 HOH A 197 10.820 8.926 21.280 1.00 0.00 H +HETATM 592 O HOH A 198 8.885 11.225 20.006 1.00 0.00 O +HETATM 593 H1 HOH A 198 9.405 11.789 19.433 1.00 0.00 H +HETATM 594 H2 HOH A 198 8.778 11.731 20.811 1.00 0.00 H +HETATM 595 O HOH A 199 24.079 20.594 5.977 1.00 0.00 O +HETATM 596 H1 HOH A 199 24.278 21.464 5.631 1.00 0.00 H +HETATM 597 H2 HOH A 199 23.166 20.651 6.260 1.00 0.00 H +HETATM 598 O HOH A 200 24.727 23.406 5.472 1.00 0.00 O +HETATM 599 H1 HOH A 200 25.539 23.460 5.976 1.00 0.00 H +HETATM 600 H2 HOH A 200 24.125 24.001 5.919 1.00 0.00 H +HETATM 601 O HOH A 201 5.847 25.259 17.200 1.00 0.00 O +HETATM 602 H1 HOH A 201 6.373 24.566 16.800 1.00 0.00 H +HETATM 603 H2 HOH A 201 4.964 25.120 16.856 1.00 0.00 H +HETATM 604 O HOH A 202 7.438 23.473 15.508 1.00 0.00 O +HETATM 605 H1 HOH A 202 8.119 24.093 15.244 1.00 0.00 H +HETATM 606 H2 HOH A 202 6.986 23.250 14.695 1.00 0.00 H +HETATM 607 O HOH A 203 16.212 28.172 20.446 1.00 0.00 O +HETATM 608 H1 HOH A 203 16.453 27.246 20.457 1.00 0.00 H +HETATM 609 H2 HOH A 203 16.350 28.446 19.539 1.00 0.00 H +HETATM 610 O HOH A 204 17.492 25.537 20.478 1.00 0.00 O +HETATM 611 H1 HOH A 204 18.040 25.652 21.255 1.00 0.00 H +HETATM 612 H2 HOH A 204 18.112 25.429 19.758 1.00 0.00 H +HETATM 613 O HOH A 205 0.384 27.732 22.887 1.00 0.00 O +HETATM 614 H1 HOH A 205 0.103 28.041 23.748 1.00 0.00 H +HETATM 615 H2 HOH A 205 0.149 26.804 22.876 1.00 0.00 H +HETATM 616 O HOH A 206 -0.000 28.415 25.710 1.00 0.00 O +HETATM 617 H1 HOH A 206 0.842 28.842 25.871 1.00 0.00 H +HETATM 618 H2 HOH A 206 0.010 27.641 26.273 1.00 0.00 H +HETATM 619 O HOH A 207 25.791 9.863 23.635 1.00 0.00 O +HETATM 620 H1 HOH A 207 24.942 9.618 23.270 1.00 0.00 H +HETATM 621 H2 HOH A 207 26.430 9.409 23.085 1.00 0.00 H +HETATM 622 O HOH A 208 23.278 8.614 22.795 1.00 0.00 O +HETATM 623 H1 HOH A 208 22.931 8.393 23.659 1.00 0.00 H +HETATM 624 H2 HOH A 208 23.421 7.769 22.368 1.00 0.00 H +HETATM 625 O HOH A 209 11.466 22.975 3.032 1.00 0.00 O +HETATM 626 H1 HOH A 209 11.403 23.072 2.082 1.00 0.00 H +HETATM 627 H2 HOH A 209 11.266 23.845 3.376 1.00 0.00 H +HETATM 628 O HOH A 210 11.788 23.521 0.171 1.00 0.00 O +HETATM 629 H1 HOH A 210 12.629 23.084 0.034 1.00 0.00 H +HETATM 630 H2 HOH A 210 11.965 24.446 -0.001 1.00 0.00 H +HETATM 631 O HOH A 211 15.835 19.922 26.081 1.00 0.00 O +HETATM 632 H1 HOH A 211 15.371 20.461 26.721 1.00 0.00 H +HETATM 633 H2 HOH A 211 15.142 19.470 25.600 1.00 0.00 H +HETATM 634 O HOH A 212 14.351 21.077 28.328 1.00 0.00 O +HETATM 635 H1 HOH A 212 14.913 20.774 29.043 1.00 0.00 H +HETATM 636 H2 HOH A 212 13.515 20.634 28.473 1.00 0.00 H +HETATM 637 O HOH A 213 22.537 4.162 15.557 1.00 0.00 O +HETATM 638 H1 HOH A 213 22.941 3.805 14.767 1.00 0.00 H +HETATM 639 H2 HOH A 213 22.694 3.499 16.229 1.00 0.00 H +HETATM 640 O HOH A 214 23.303 2.736 13.115 1.00 0.00 O +HETATM 641 H1 HOH A 214 22.522 2.919 12.590 1.00 0.00 H +HETATM 642 H2 HOH A 214 23.297 1.787 13.235 1.00 0.00 H +HETATM 643 O HOH A 215 3.861 12.999 14.673 1.00 0.00 O +HETATM 644 H1 HOH A 215 3.370 13.473 15.345 1.00 0.00 H +HETATM 645 H2 HOH A 215 4.710 13.440 14.640 1.00 0.00 H +HETATM 646 O HOH A 216 2.289 14.846 16.317 1.00 0.00 O +HETATM 647 H1 HOH A 216 1.522 14.927 15.749 1.00 0.00 H +HETATM 648 H2 HOH A 216 2.669 15.724 16.336 1.00 0.00 H +HETATM 649 O HOH A 217 15.810 13.518 21.847 1.00 0.00 O +HETATM 650 H1 HOH A 217 16.488 14.153 21.618 1.00 0.00 H +HETATM 651 H2 HOH A 217 15.472 13.820 22.690 1.00 0.00 H +HETATM 652 O HOH A 218 18.206 15.175 21.532 1.00 0.00 O +HETATM 653 H1 HOH A 218 18.834 14.483 21.324 1.00 0.00 H +HETATM 654 H2 HOH A 218 18.508 15.534 22.366 1.00 0.00 H +HETATM 655 O HOH A 219 9.820 6.403 21.283 1.00 0.00 O +HETATM 656 H1 HOH A 219 9.057 6.159 21.806 1.00 0.00 H +HETATM 657 H2 HOH A 219 9.519 6.341 20.376 1.00 0.00 H +HETATM 658 O HOH A 220 7.622 5.119 22.734 1.00 0.00 O +HETATM 659 H1 HOH A 220 8.135 4.508 23.263 1.00 0.00 H +HETATM 660 H2 HOH A 220 7.092 4.561 22.165 1.00 0.00 H +HETATM 661 O HOH A 221 6.909 7.937 14.295 1.00 0.00 O +HETATM 662 H1 HOH A 221 6.983 8.363 13.441 1.00 0.00 H +HETATM 663 H2 HOH A 221 7.798 7.952 14.649 1.00 0.00 H +HETATM 664 O HOH A 222 7.359 8.736 11.512 1.00 0.00 O +HETATM 665 H1 HOH A 222 6.873 8.034 11.080 1.00 0.00 H +HETATM 666 H2 HOH A 222 8.267 8.604 11.242 1.00 0.00 H +HETATM 667 O HOH A 223 6.284 13.490 29.853 1.00 0.00 O +HETATM 668 H1 HOH A 223 5.430 13.059 29.857 1.00 0.00 H +HETATM 669 H2 HOH A 223 6.258 14.069 29.092 1.00 0.00 H +HETATM 670 O HOH A 224 3.892 11.849 29.441 1.00 0.00 O +HETATM 671 H1 HOH A 224 4.289 10.984 29.552 1.00 0.00 H +HETATM 672 H2 HOH A 224 3.597 11.864 28.531 1.00 0.00 H +HETATM 673 O HOH A 225 9.697 13.757 8.227 1.00 0.00 O +HETATM 674 H1 HOH A 225 10.428 14.333 8.005 1.00 0.00 H +HETATM 675 H2 HOH A 225 9.613 13.831 9.178 1.00 0.00 H +HETATM 676 O HOH A 226 12.261 15.089 7.746 1.00 0.00 O +HETATM 677 H1 HOH A 226 12.676 14.414 7.207 1.00 0.00 H +HETATM 678 H2 HOH A 226 12.799 15.132 8.536 1.00 0.00 H +HETATM 679 O HOH A 227 19.115 23.034 12.695 1.00 0.00 O +HETATM 680 H1 HOH A 227 19.198 23.785 13.282 1.00 0.00 H +HETATM 681 H2 HOH A 227 18.693 22.359 13.226 1.00 0.00 H +HETATM 682 O HOH A 228 19.812 25.039 14.715 1.00 0.00 O +HETATM 683 H1 HOH A 228 20.733 25.164 14.483 1.00 0.00 H +HETATM 684 H2 HOH A 228 19.833 24.669 15.597 1.00 0.00 H +HETATM 685 O HOH A 229 2.320 26.551 8.725 1.00 0.00 O +HETATM 686 H1 HOH A 229 2.829 25.859 8.303 1.00 0.00 H +HETATM 687 H2 HOH A 229 1.878 26.114 9.453 1.00 0.00 H +HETATM 688 O HOH A 230 3.370 24.275 7.208 1.00 0.00 O +HETATM 689 H1 HOH A 230 3.048 24.519 6.340 1.00 0.00 H +HETATM 690 H2 HOH A 230 2.912 23.461 7.416 1.00 0.00 H +HETATM 691 O HOH A 231 14.324 23.521 6.821 1.00 0.00 O +HETATM 692 H1 HOH A 231 14.851 23.428 6.028 1.00 0.00 H +HETATM 693 H2 HOH A 231 14.714 24.263 7.284 1.00 0.00 H +HETATM 694 O HOH A 232 16.322 22.991 4.745 1.00 0.00 O +HETATM 695 H1 HOH A 232 16.425 22.049 4.881 1.00 0.00 H +HETATM 696 H2 HOH A 232 17.176 23.363 4.964 1.00 0.00 H +HETATM 697 O HOH A 233 18.185 8.776 7.544 1.00 0.00 O +HETATM 698 H1 HOH A 233 17.735 9.579 7.285 1.00 0.00 H +HETATM 699 H2 HOH A 233 17.666 8.433 8.271 1.00 0.00 H +HETATM 700 O HOH A 234 17.059 11.461 7.216 1.00 0.00 O +HETATM 701 H1 HOH A 234 17.876 11.961 7.216 1.00 0.00 H +HETATM 702 H2 HOH A 234 16.596 11.755 8.000 1.00 0.00 H +HETATM 703 O HOH A 235 1.501 22.598 21.725 1.00 0.00 O +HETATM 704 H1 HOH A 235 2.245 23.127 22.010 1.00 0.00 H +HETATM 705 H2 HOH A 235 1.569 22.581 20.770 1.00 0.00 H +HETATM 706 O HOH A 236 3.455 24.664 22.430 1.00 0.00 O +HETATM 707 H1 HOH A 236 2.903 25.194 23.006 1.00 0.00 H +HETATM 708 H2 HOH A 236 3.655 25.237 21.691 1.00 0.00 H +HETATM 709 O HOH A 237 2.932 24.787 19.083 1.00 0.00 O +HETATM 710 H1 HOH A 237 2.804 25.552 18.523 1.00 0.00 H +HETATM 711 H2 HOH A 237 2.339 24.928 19.822 1.00 0.00 H +HETATM 712 O HOH A 238 2.869 27.399 17.757 1.00 0.00 O +HETATM 713 H1 HOH A 238 3.813 27.544 17.679 1.00 0.00 H +HETATM 714 H2 HOH A 238 2.565 28.093 18.342 1.00 0.00 H +HETATM 715 O HOH A 239 11.194 11.595 16.052 1.00 0.00 O +HETATM 716 H1 HOH A 239 11.813 12.310 15.905 1.00 0.00 H +HETATM 717 H2 HOH A 239 11.270 11.047 15.271 1.00 0.00 H +HETATM 718 O HOH A 240 12.681 13.989 15.250 1.00 0.00 O +HETATM 719 H1 HOH A 240 12.029 14.650 15.486 1.00 0.00 H +HETATM 720 H2 HOH A 240 12.764 14.060 14.300 1.00 0.00 H +HETATM 721 O HOH A 241 25.336 16.298 19.383 1.00 0.00 O +HETATM 722 H1 HOH A 241 24.616 16.553 19.960 1.00 0.00 H +HETATM 723 H2 HOH A 241 24.909 16.015 18.575 1.00 0.00 H +HETATM 724 O HOH A 242 23.064 16.510 21.221 1.00 0.00 O +HETATM 725 H1 HOH A 242 23.420 16.000 21.950 1.00 0.00 H +HETATM 726 H2 HOH A 242 22.309 16.006 20.919 1.00 0.00 H +HETATM 727 O HOH A 243 1.774 29.045 2.649 1.00 0.00 O +HETATM 728 H1 HOH A 243 2.669 28.758 2.833 1.00 0.00 H +HETATM 729 H2 HOH A 243 1.830 30.000 2.617 1.00 0.00 H +HETATM 730 O HOH A 244 4.392 28.327 3.751 1.00 0.00 O +HETATM 731 H1 HOH A 244 4.099 27.743 4.451 1.00 0.00 H +HETATM 732 H2 HOH A 244 4.806 29.061 4.205 1.00 0.00 H +HETATM 733 O HOH A 245 16.569 27.266 6.986 1.00 0.00 O +HETATM 734 H1 HOH A 245 16.482 26.377 7.330 1.00 0.00 H +HETATM 735 H2 HOH A 245 16.423 27.174 6.044 1.00 0.00 H +HETATM 736 O HOH A 246 16.835 24.472 7.826 1.00 0.00 O +HETATM 737 H1 HOH A 246 17.648 24.548 8.327 1.00 0.00 H +HETATM 738 H2 HOH A 246 17.055 23.895 7.095 1.00 0.00 H +HETATM 739 O HOH A 247 15.176 5.598 11.031 1.00 0.00 O +HETATM 740 H1 HOH A 247 15.005 4.717 10.701 1.00 0.00 H +HETATM 741 H2 HOH A 247 14.349 5.872 11.427 1.00 0.00 H +HETATM 742 O HOH A 248 14.381 3.173 9.593 1.00 0.00 O +HETATM 743 H1 HOH A 248 14.761 3.381 8.738 1.00 0.00 H +HETATM 744 H2 HOH A 248 13.437 3.140 9.436 1.00 0.00 H +HETATM 745 O HOH A 249 28.455 28.705 7.190 1.00 0.00 O +HETATM 746 H1 HOH A 249 28.054 27.926 7.577 1.00 0.00 H +HETATM 747 H2 HOH A 249 29.299 28.787 7.634 1.00 0.00 H +HETATM 748 O HOH A 250 27.114 26.671 8.819 1.00 0.00 O +HETATM 749 H1 HOH A 250 26.285 27.128 8.967 1.00 0.00 H +HETATM 750 H2 HOH A 250 27.505 26.592 9.689 1.00 0.00 H +HETATM 751 O HOH A 251 18.415 14.251 28.405 1.00 0.00 O +HETATM 752 H1 HOH A 251 19.152 13.973 28.947 1.00 0.00 H +HETATM 753 H2 HOH A 251 18.542 13.793 27.574 1.00 0.00 H +HETATM 754 O HOH A 252 20.974 13.774 29.749 1.00 0.00 O +HETATM 755 H1 HOH A 252 21.176 14.676 30.000 1.00 0.00 H +HETATM 756 H2 HOH A 252 21.666 13.535 29.132 1.00 0.00 H +HETATM 757 O HOH A 253 20.062 20.314 16.346 1.00 0.00 O +HETATM 758 H1 HOH A 253 20.695 19.602 16.264 1.00 0.00 H +HETATM 759 H2 HOH A 253 20.014 20.695 15.469 1.00 0.00 H +HETATM 760 O HOH A 254 22.393 18.555 16.109 1.00 0.00 O +HETATM 761 H1 HOH A 254 22.871 18.843 16.888 1.00 0.00 H +HETATM 762 H2 HOH A 254 22.956 18.800 15.376 1.00 0.00 H +HETATM 763 O HOH A 255 23.681 23.160 2.801 1.00 0.00 O +HETATM 764 H1 HOH A 255 23.981 23.694 2.066 1.00 0.00 H +HETATM 765 H2 HOH A 255 22.879 22.744 2.486 1.00 0.00 H +HETATM 766 O HOH A 256 24.182 25.157 0.717 1.00 0.00 O +HETATM 767 H1 HOH A 256 24.307 25.923 1.279 1.00 0.00 H +HETATM 768 H2 HOH A 256 23.394 25.354 0.211 1.00 0.00 H +HETATM 769 O HOH A 257 2.153 15.801 10.823 1.00 0.00 O +HETATM 770 H1 HOH A 257 2.514 16.225 11.601 1.00 0.00 H +HETATM 771 H2 HOH A 257 2.767 16.019 10.123 1.00 0.00 H +HETATM 772 O HOH A 258 3.039 17.581 12.975 1.00 0.00 O +HETATM 773 H1 HOH A 258 2.191 17.965 13.203 1.00 0.00 H +HETATM 774 H2 HOH A 258 3.556 18.315 12.646 1.00 0.00 H +HETATM 775 O HOH A 259 22.907 9.720 14.034 1.00 0.00 O +HETATM 776 H1 HOH A 259 23.417 10.258 13.430 1.00 0.00 H +HETATM 777 H2 HOH A 259 22.341 9.193 13.469 1.00 0.00 H +HETATM 778 O HOH A 260 23.987 11.682 12.146 1.00 0.00 O +HETATM 779 H1 HOH A 260 23.802 12.479 12.644 1.00 0.00 H +HETATM 780 H2 HOH A 260 23.449 11.758 11.358 1.00 0.00 H +HETATM 781 O HOH A 261 10.601 13.782 17.910 1.00 0.00 O +HETATM 782 H1 HOH A 261 10.612 13.825 16.954 1.00 0.00 H +HETATM 783 H2 HOH A 261 10.795 12.867 18.111 1.00 0.00 H +HETATM 784 O HOH A 262 10.114 13.671 15.023 1.00 0.00 O +HETATM 785 H1 HOH A 262 9.279 14.140 14.999 1.00 0.00 H +HETATM 786 H2 HOH A 262 9.902 12.785 14.727 1.00 0.00 H +HETATM 787 O HOH A 263 8.827 17.684 5.049 1.00 0.00 O +HETATM 788 H1 HOH A 263 9.085 18.121 4.237 1.00 0.00 H +HETATM 789 H2 HOH A 263 9.129 18.269 5.743 1.00 0.00 H +HETATM 790 O HOH A 264 10.143 18.821 2.691 1.00 0.00 O +HETATM 791 H1 HOH A 264 10.529 18.018 2.340 1.00 0.00 H +HETATM 792 H2 HOH A 264 10.892 19.368 2.925 1.00 0.00 H +HETATM 793 O HOH A 265 11.640 23.811 25.899 1.00 0.00 O +HETATM 794 H1 HOH A 265 11.467 24.739 25.742 1.00 0.00 H +HETATM 795 H2 HOH A 265 12.567 23.700 25.688 1.00 0.00 H +HETATM 796 O HOH A 266 11.106 26.499 24.863 1.00 0.00 O +HETATM 797 H1 HOH A 266 10.322 26.302 24.349 1.00 0.00 H +HETATM 798 H2 HOH A 266 11.757 26.772 24.217 1.00 0.00 H +HETATM 799 O HOH A 267 8.437 5.791 7.271 1.00 0.00 O +HETATM 800 H1 HOH A 267 7.976 4.969 7.105 1.00 0.00 H +HETATM 801 H2 HOH A 267 9.169 5.546 7.837 1.00 0.00 H +HETATM 802 O HOH A 268 6.818 3.348 7.294 1.00 0.00 O +HETATM 803 H1 HOH A 268 5.970 3.739 7.506 1.00 0.00 H +HETATM 804 H2 HOH A 268 7.022 2.789 8.043 1.00 0.00 H +HETATM 805 O HOH A 269 24.587 1.636 18.063 1.00 0.00 O +HETATM 806 H1 HOH A 269 25.502 1.907 17.989 1.00 0.00 H +HETATM 807 H2 HOH A 269 24.434 1.559 19.005 1.00 0.00 H +HETATM 808 O HOH A 270 27.501 1.913 17.949 1.00 0.00 O +HETATM 809 H1 HOH A 270 27.685 1.242 17.291 1.00 0.00 H +HETATM 810 H2 HOH A 270 27.925 1.593 18.745 1.00 0.00 H +HETATM 811 O HOH A 271 21.433 22.378 27.886 1.00 0.00 O +HETATM 812 H1 HOH A 271 20.658 22.782 27.498 1.00 0.00 H +HETATM 813 H2 HOH A 271 21.111 21.954 28.681 1.00 0.00 H +HETATM 814 O HOH A 272 19.133 24.016 27.105 1.00 0.00 O +HETATM 815 H1 HOH A 272 19.586 24.852 26.983 1.00 0.00 H +HETATM 816 H2 HOH A 272 18.535 24.169 27.836 1.00 0.00 H +HETATM 817 O HOH A 273 9.698 16.993 0.579 1.00 0.00 O +HETATM 818 H1 HOH A 273 8.776 16.864 0.800 1.00 0.00 H +HETATM 819 H2 HOH A 273 9.702 17.755 -0.001 1.00 0.00 H +HETATM 820 O HOH A 274 6.840 16.367 0.729 1.00 0.00 O +HETATM 821 H1 HOH A 274 6.887 15.432 0.529 1.00 0.00 H +HETATM 822 H2 HOH A 274 6.350 16.746 -0.001 1.00 0.00 H +HETATM 823 O HOH A 275 27.640 1.351 27.201 1.00 0.00 O +HETATM 824 H1 HOH A 275 27.044 1.091 26.499 1.00 0.00 H +HETATM 825 H2 HOH A 275 27.566 0.652 27.851 1.00 0.00 H +HETATM 826 O HOH A 276 25.402 0.744 25.410 1.00 0.00 O +HETATM 827 H1 HOH A 276 25.001 1.613 25.381 1.00 0.00 H +HETATM 828 H2 HOH A 276 24.746 0.188 25.829 1.00 0.00 H +HETATM 829 O HOH A 277 12.208 13.594 23.941 1.00 0.00 O +HETATM 830 H1 HOH A 277 11.292 13.672 24.206 1.00 0.00 H +HETATM 831 H2 HOH A 277 12.471 12.723 24.237 1.00 0.00 H +HETATM 832 O HOH A 278 9.623 13.929 25.279 1.00 0.00 O +HETATM 833 H1 HOH A 278 9.772 14.791 25.668 1.00 0.00 H +HETATM 834 H2 HOH A 278 9.525 13.339 26.026 1.00 0.00 H +HETATM 835 O HOH A 279 23.647 7.573 18.993 1.00 0.00 O +HETATM 836 H1 HOH A 279 24.596 7.463 19.058 1.00 0.00 H +HETATM 837 H2 HOH A 279 23.339 7.551 19.899 1.00 0.00 H +HETATM 838 O HOH A 280 26.423 6.680 19.280 1.00 0.00 O +HETATM 839 H1 HOH A 280 26.426 5.999 18.606 1.00 0.00 H +HETATM 840 H2 HOH A 280 26.567 6.209 20.100 1.00 0.00 H +HETATM 841 O HOH A 281 8.505 26.962 9.236 1.00 0.00 O +HETATM 842 H1 HOH A 281 9.118 26.228 9.212 1.00 0.00 H +HETATM 843 H2 HOH A 281 8.326 27.097 10.166 1.00 0.00 H +HETATM 844 O HOH A 282 9.915 24.394 9.260 1.00 0.00 O +HETATM 845 H1 HOH A 282 9.405 23.943 8.586 1.00 0.00 H +HETATM 846 H2 HOH A 282 9.748 23.899 10.062 1.00 0.00 H +HETATM 847 O HOH A 283 4.780 19.683 10.363 1.00 0.00 O +HETATM 848 H1 HOH A 283 5.409 19.082 10.762 1.00 0.00 H +HETATM 849 H2 HOH A 283 4.782 19.451 9.435 1.00 0.00 H +HETATM 850 O HOH A 284 7.100 18.196 11.358 1.00 0.00 O +HETATM 851 H1 HOH A 284 7.540 18.908 11.823 1.00 0.00 H +HETATM 852 H2 HOH A 284 7.704 17.957 10.655 1.00 0.00 H +HETATM 853 O HOH A 285 15.900 23.458 25.893 1.00 0.00 O +HETATM 854 H1 HOH A 285 15.329 23.981 25.331 1.00 0.00 H +HETATM 855 H2 HOH A 285 15.312 23.071 26.541 1.00 0.00 H +HETATM 856 O HOH A 286 14.162 25.436 24.609 1.00 0.00 O +HETATM 857 H1 HOH A 286 14.740 26.197 24.669 1.00 0.00 H +HETATM 858 H2 HOH A 286 13.408 25.662 25.155 1.00 0.00 H +HETATM 859 O HOH A 287 5.833 14.639 23.629 1.00 0.00 O +HETATM 860 H1 HOH A 287 5.092 14.867 24.190 1.00 0.00 H +HETATM 861 H2 HOH A 287 5.630 15.044 22.786 1.00 0.00 H +HETATM 862 O HOH A 288 3.290 14.918 25.057 1.00 0.00 O +HETATM 863 H1 HOH A 288 3.191 14.013 25.354 1.00 0.00 H +HETATM 864 H2 HOH A 288 2.556 15.059 24.461 1.00 0.00 H +HETATM 865 O HOH A 289 1.993 21.572 1.364 1.00 0.00 O +HETATM 866 H1 HOH A 289 2.733 22.178 1.359 1.00 0.00 H +HETATM 867 H2 HOH A 289 2.173 20.967 0.644 1.00 0.00 H +HETATM 868 O HOH A 290 3.989 23.666 0.900 1.00 0.00 O +HETATM 869 H1 HOH A 290 3.411 24.429 0.943 1.00 0.00 H +HETATM 870 H2 HOH A 290 4.315 23.660 0.000 1.00 0.00 H +HETATM 871 O HOH A 291 14.877 15.104 27.481 1.00 0.00 O +HETATM 872 H1 HOH A 291 14.949 14.220 27.123 1.00 0.00 H +HETATM 873 H2 HOH A 291 14.192 15.040 28.146 1.00 0.00 H +HETATM 874 O HOH A 292 14.616 12.533 26.100 1.00 0.00 O +HETATM 875 H1 HOH A 292 14.581 12.856 25.199 1.00 0.00 H +HETATM 876 H2 HOH A 292 13.760 12.131 26.247 1.00 0.00 H +HETATM 877 O HOH A 293 14.140 19.228 20.295 1.00 0.00 O +HETATM 878 H1 HOH A 293 14.478 20.075 20.585 1.00 0.00 H +HETATM 879 H2 HOH A 293 13.505 19.443 19.612 1.00 0.00 H +HETATM 880 O HOH A 294 14.674 21.859 21.468 1.00 0.00 O +HETATM 881 H1 HOH A 294 14.545 21.635 22.390 1.00 0.00 H +HETATM 882 H2 HOH A 294 13.980 22.488 21.272 1.00 0.00 H +HETATM 883 O HOH A 295 5.310 29.553 18.554 1.00 0.00 O +HETATM 884 H1 HOH A 295 5.078 28.748 19.016 1.00 0.00 H +HETATM 885 H2 HOH A 295 4.953 29.437 17.674 1.00 0.00 H +HETATM 886 O HOH A 296 5.039 26.859 19.674 1.00 0.00 O +HETATM 887 H1 HOH A 296 5.931 26.749 20.003 1.00 0.00 H +HETATM 888 H2 HOH A 296 4.949 26.194 18.992 1.00 0.00 H +HETATM 889 O HOH A 297 14.165 25.587 10.050 1.00 0.00 O +HETATM 890 H1 HOH A 297 14.972 25.821 10.508 1.00 0.00 H +HETATM 891 H2 HOH A 297 14.445 25.381 9.159 1.00 0.00 H +HETATM 892 O HOH A 298 16.581 26.806 11.173 1.00 0.00 O +HETATM 893 H1 HOH A 298 16.187 27.601 11.535 1.00 0.00 H +HETATM 894 H2 HOH A 298 17.176 27.119 10.493 1.00 0.00 H +HETATM 895 O HOH A 299 25.387 27.076 10.974 1.00 0.00 O +HETATM 896 H1 HOH A 299 25.718 26.180 10.905 1.00 0.00 H +HETATM 897 H2 HOH A 299 26.169 27.611 11.110 1.00 0.00 H +HETATM 898 O HOH A 300 26.445 24.367 11.335 1.00 0.00 O +HETATM 899 H1 HOH A 300 25.797 24.041 11.960 1.00 0.00 H +HETATM 900 H2 HOH A 300 27.271 24.365 11.819 1.00 0.00 H +HETATM 901 O HOH A 301 5.775 21.278 11.516 1.00 0.00 O +HETATM 902 H1 HOH A 301 5.663 21.677 10.654 1.00 0.00 H +HETATM 903 H2 HOH A 301 6.677 20.956 11.516 1.00 0.00 H +HETATM 904 O HOH A 302 5.380 21.956 8.693 1.00 0.00 O +HETATM 905 H1 HOH A 302 4.553 21.494 8.548 1.00 0.00 H +HETATM 906 H2 HOH A 302 6.008 21.511 8.125 1.00 0.00 H +HETATM 907 O HOH A 303 25.081 3.484 26.816 1.00 0.00 O +HETATM 908 H1 HOH A 303 24.479 3.881 26.187 1.00 0.00 H +HETATM 909 H2 HOH A 303 25.463 4.226 27.285 1.00 0.00 H +HETATM 910 O HOH A 304 23.716 4.818 24.593 1.00 0.00 O +HETATM 911 H1 HOH A 304 24.064 4.291 23.872 1.00 0.00 H +HETATM 912 H2 HOH A 304 24.058 5.698 24.436 1.00 0.00 H +HETATM 913 O HOH A 305 18.074 25.928 5.284 1.00 0.00 O +HETATM 914 H1 HOH A 305 18.281 25.106 5.728 1.00 0.00 H +HETATM 915 H2 HOH A 305 17.908 25.676 4.376 1.00 0.00 H +HETATM 916 O HOH A 306 19.223 23.470 6.390 1.00 0.00 O +HETATM 917 H1 HOH A 306 20.002 23.847 6.800 1.00 0.00 H +HETATM 918 H2 HOH A 306 19.564 22.893 5.707 1.00 0.00 H +HETATM 919 O HOH A 307 14.673 9.139 11.749 1.00 0.00 O +HETATM 920 H1 HOH A 307 14.034 9.553 11.169 1.00 0.00 H +HETATM 921 H2 HOH A 307 14.169 8.894 12.526 1.00 0.00 H +HETATM 922 O HOH A 308 12.778 10.859 10.323 1.00 0.00 O +HETATM 923 H1 HOH A 308 13.354 11.608 10.164 1.00 0.00 H +HETATM 924 H2 HOH A 308 12.094 11.198 10.900 1.00 0.00 H +HETATM 925 O HOH A 309 21.686 28.790 7.386 1.00 0.00 O +HETATM 926 H1 HOH A 309 22.464 28.261 7.560 1.00 0.00 H +HETATM 927 H2 HOH A 309 21.531 29.266 8.201 1.00 0.00 H +HETATM 928 O HOH A 310 23.704 26.832 8.209 1.00 0.00 O +HETATM 929 H1 HOH A 310 23.290 26.042 7.861 1.00 0.00 H +HETATM 930 H2 HOH A 310 23.714 26.702 9.157 1.00 0.00 H +HETATM 931 O HOH A 311 -0.000 12.212 7.230 1.00 0.00 O +HETATM 932 H1 HOH A 311 0.380 12.378 8.092 1.00 0.00 H +HETATM 933 H2 HOH A 311 0.506 12.763 6.634 1.00 0.00 H +HETATM 934 O HOH A 312 0.862 13.210 9.847 1.00 0.00 O +HETATM 935 H1 HOH A 312 -0.000 13.346 10.240 1.00 0.00 H +HETATM 936 H2 HOH A 312 1.244 14.085 9.790 1.00 0.00 H +HETATM 937 O HOH A 313 29.521 12.933 9.960 1.00 0.00 O +HETATM 938 H1 HOH A 313 29.007 13.661 9.611 1.00 0.00 H +HETATM 939 H2 HOH A 313 30.000 13.309 10.699 1.00 0.00 H +HETATM 940 O HOH A 314 28.450 15.328 8.657 1.00 0.00 O +HETATM 941 H1 HOH A 314 28.732 15.143 7.760 1.00 0.00 H +HETATM 942 H2 HOH A 314 28.931 16.118 8.903 1.00 0.00 H +HETATM 943 O HOH A 315 7.536 21.433 5.722 1.00 0.00 O +HETATM 944 H1 HOH A 315 6.817 22.002 5.447 1.00 0.00 H +HETATM 945 H2 HOH A 315 7.540 20.722 5.080 1.00 0.00 H +HETATM 946 O HOH A 316 5.000 22.771 5.121 1.00 0.00 O +HETATM 947 H1 HOH A 316 4.642 22.808 6.008 1.00 0.00 H +HETATM 948 H2 HOH A 316 4.398 22.203 4.640 1.00 0.00 H +HETATM 949 O HOH A 317 17.552 19.820 18.087 1.00 0.00 O +HETATM 950 H1 HOH A 317 17.504 18.864 18.085 1.00 0.00 H +HETATM 951 H2 HOH A 317 18.125 20.033 17.351 1.00 0.00 H +HETATM 952 O HOH A 318 17.928 16.924 18.321 1.00 0.00 O +HETATM 953 H1 HOH A 318 18.111 16.878 19.260 1.00 0.00 H +HETATM 954 H2 HOH A 318 18.737 16.631 17.903 1.00 0.00 H +HETATM 955 O HOH A 319 10.210 18.976 17.765 1.00 0.00 O +HETATM 956 H1 HOH A 319 9.973 19.875 17.539 1.00 0.00 H +HETATM 957 H2 HOH A 319 10.705 19.056 18.581 1.00 0.00 H +HETATM 958 O HOH A 320 10.031 21.768 16.895 1.00 0.00 O +HETATM 959 H1 HOH A 320 10.331 21.657 15.993 1.00 0.00 H +HETATM 960 H2 HOH A 320 10.698 22.317 17.307 1.00 0.00 H +HETATM 961 O HOH A 321 29.520 3.840 2.758 1.00 0.00 O +HETATM 962 H1 HOH A 321 29.418 2.889 2.803 1.00 0.00 H +HETATM 963 H2 HOH A 321 29.750 4.099 3.651 1.00 0.00 H +HETATM 964 O HOH A 322 28.698 1.053 3.136 1.00 0.00 O +HETATM 965 H1 HOH A 322 27.860 1.086 2.673 1.00 0.00 H +HETATM 966 H2 HOH A 322 28.465 0.866 4.045 1.00 0.00 H +HETATM 967 O HOH A 323 7.441 13.759 9.520 1.00 0.00 O +HETATM 968 H1 HOH A 323 7.737 13.939 10.412 1.00 0.00 H +HETATM 969 H2 HOH A 323 6.936 12.950 9.593 1.00 0.00 H +HETATM 970 O HOH A 324 8.737 13.896 12.144 1.00 0.00 O +HETATM 971 H1 HOH A 324 9.637 14.044 11.853 1.00 0.00 H +HETATM 972 H2 HOH A 324 8.760 13.043 12.579 1.00 0.00 H +HETATM 973 O HOH A 325 14.640 10.130 26.495 1.00 0.00 O +HETATM 974 H1 HOH A 325 14.068 9.870 25.773 1.00 0.00 H +HETATM 975 H2 HOH A 325 15.461 9.666 26.331 1.00 0.00 H +HETATM 976 O HOH A 326 12.830 8.844 24.584 1.00 0.00 O +HETATM 977 H1 HOH A 326 12.109 8.643 25.181 1.00 0.00 H +HETATM 978 H2 HOH A 326 13.154 7.990 24.300 1.00 0.00 H +HETATM 979 O HOH A 327 22.551 27.781 5.415 1.00 0.00 O +HETATM 980 H1 HOH A 327 23.428 28.132 5.569 1.00 0.00 H +HETATM 981 H2 HOH A 327 22.680 26.836 5.338 1.00 0.00 H +HETATM 982 O HOH A 328 25.306 28.774 5.318 1.00 0.00 O +HETATM 983 H1 HOH A 328 25.194 29.445 4.644 1.00 0.00 H +HETATM 984 H2 HOH A 328 25.905 28.137 4.929 1.00 0.00 H +HETATM 985 O HOH A 329 21.298 15.829 24.054 1.00 0.00 O +HETATM 986 H1 HOH A 329 21.276 16.644 24.556 1.00 0.00 H +HETATM 987 H2 HOH A 329 21.374 16.110 23.142 1.00 0.00 H +HETATM 988 O HOH A 330 20.682 18.353 25.410 1.00 0.00 O +HETATM 989 H1 HOH A 330 19.919 18.065 25.911 1.00 0.00 H +HETATM 990 H2 HOH A 330 20.340 19.012 24.806 1.00 0.00 H +HETATM 991 O HOH A 331 15.842 6.689 1.983 1.00 0.00 O +HETATM 992 H1 HOH A 331 15.516 5.831 1.714 1.00 0.00 H +HETATM 993 H2 HOH A 331 15.074 7.259 1.954 1.00 0.00 H +HETATM 994 O HOH A 332 14.860 4.285 0.627 1.00 0.00 O +HETATM 995 H1 HOH A 332 15.575 4.171 0.000 1.00 0.00 H +HETATM 996 H2 HOH A 332 14.091 4.465 0.086 1.00 0.00 H +HETATM 997 O HOH A 333 12.810 6.342 13.087 1.00 0.00 O +HETATM 998 H1 HOH A 333 12.287 5.972 13.798 1.00 0.00 H +HETATM 999 H2 HOH A 333 13.089 7.197 13.415 1.00 0.00 H +HETATM 1000 O HOH A 334 10.799 5.567 15.072 1.00 0.00 O +HETATM 1001 H1 HOH A 334 10.089 5.330 14.474 1.00 0.00 H +HETATM 1002 H2 HOH A 334 10.465 6.319 15.559 1.00 0.00 H +HETATM 1003 O HOH A 335 5.185 25.164 23.949 1.00 0.00 O +HETATM 1004 H1 HOH A 335 5.468 24.489 23.332 1.00 0.00 H +HETATM 1005 H2 HOH A 335 5.480 24.849 24.803 1.00 0.00 H +HETATM 1006 O HOH A 336 5.598 22.803 22.263 1.00 0.00 O +HETATM 1007 H1 HOH A 336 4.734 22.768 21.850 1.00 0.00 H +HETATM 1008 H2 HOH A 336 5.653 21.999 22.778 1.00 0.00 H +HETATM 1009 O HOH A 337 18.885 10.080 23.913 1.00 0.00 O +HETATM 1010 H1 HOH A 337 18.360 10.763 24.331 1.00 0.00 H +HETATM 1011 H2 HOH A 337 19.106 10.439 23.053 1.00 0.00 H +HETATM 1012 O HOH A 338 16.856 11.975 24.851 1.00 0.00 O +HETATM 1013 H1 HOH A 338 16.181 11.347 25.109 1.00 0.00 H +HETATM 1014 H2 HOH A 338 16.465 12.469 24.131 1.00 0.00 H +HETATM 1015 O HOH A 339 14.688 19.475 9.151 1.00 0.00 O +HETATM 1016 H1 HOH A 339 14.783 20.186 8.518 1.00 0.00 H +HETATM 1017 H2 HOH A 339 15.403 19.609 9.773 1.00 0.00 H +HETATM 1018 O HOH A 340 15.407 21.331 7.001 1.00 0.00 O +HETATM 1019 H1 HOH A 340 15.331 20.729 6.259 1.00 0.00 H +HETATM 1020 H2 HOH A 340 16.333 21.570 7.025 1.00 0.00 H +HETATM 1021 O HOH A 341 3.381 4.488 28.302 1.00 0.00 O +HETATM 1022 H1 HOH A 341 2.972 3.644 28.493 1.00 0.00 H +HETATM 1023 H2 HOH A 341 3.127 4.681 27.400 1.00 0.00 H +HETATM 1024 O HOH A 342 2.562 1.689 28.574 1.00 0.00 O +HETATM 1025 H1 HOH A 342 3.377 1.333 28.929 1.00 0.00 H +HETATM 1026 H2 HOH A 342 2.460 1.259 27.725 1.00 0.00 H +HETATM 1027 O HOH A 343 23.080 18.838 19.478 1.00 0.00 O +HETATM 1028 H1 HOH A 343 22.350 19.221 18.992 1.00 0.00 H +HETATM 1029 H2 HOH A 343 22.979 17.894 19.358 1.00 0.00 H +HETATM 1030 O HOH A 344 20.532 19.849 18.444 1.00 0.00 O +HETATM 1031 H1 HOH A 344 20.291 20.413 19.180 1.00 0.00 H +HETATM 1032 H2 HOH A 344 19.856 19.172 18.427 1.00 0.00 H +HETATM 1033 O HOH A 345 28.915 25.182 7.639 1.00 0.00 O +HETATM 1034 H1 HOH A 345 28.569 25.093 6.751 1.00 0.00 H +HETATM 1035 H2 HOH A 345 28.210 24.866 8.204 1.00 0.00 H +HETATM 1036 O HOH A 346 27.559 25.387 5.049 1.00 0.00 O +HETATM 1037 H1 HOH A 346 27.821 26.279 4.819 1.00 0.00 H +HETATM 1038 H2 HOH A 346 26.608 25.431 5.143 1.00 0.00 H +HETATM 1039 O HOH A 347 24.538 8.263 8.606 1.00 0.00 O +HETATM 1040 H1 HOH A 347 24.434 7.929 9.497 1.00 0.00 H +HETATM 1041 H2 HOH A 347 24.929 7.537 8.121 1.00 0.00 H +HETATM 1042 O HOH A 348 24.785 7.339 11.375 1.00 0.00 O +HETATM 1043 H1 HOH A 348 25.185 8.122 11.754 1.00 0.00 H +HETATM 1044 H2 HOH A 348 25.450 6.657 11.470 1.00 0.00 H +HETATM 1045 O HOH A 349 25.236 5.444 6.122 1.00 0.00 O +HETATM 1046 H1 HOH A 349 25.800 5.281 6.877 1.00 0.00 H +HETATM 1047 H2 HOH A 349 25.553 6.271 5.758 1.00 0.00 H +HETATM 1048 O HOH A 350 26.638 5.341 8.692 1.00 0.00 O +HETATM 1049 H1 HOH A 350 25.888 5.156 9.259 1.00 0.00 H +HETATM 1050 H2 HOH A 350 26.944 6.203 8.970 1.00 0.00 H +HETATM 1051 O HOH A 351 11.311 23.975 19.629 1.00 0.00 O +HETATM 1052 H1 HOH A 351 11.354 24.700 19.006 1.00 0.00 H +HETATM 1053 H2 HOH A 351 12.196 23.914 19.989 1.00 0.00 H +HETATM 1054 O HOH A 352 11.704 25.812 17.381 1.00 0.00 O +HETATM 1055 H1 HOH A 352 11.273 25.298 16.697 1.00 0.00 H +HETATM 1056 H2 HOH A 352 12.620 25.857 17.109 1.00 0.00 H +HETATM 1057 O HOH A 353 3.620 9.954 0.199 1.00 0.00 O +HETATM 1058 H1 HOH A 353 3.474 9.876 1.141 1.00 0.00 H +HETATM 1059 H2 HOH A 353 4.499 10.324 0.122 1.00 0.00 H +HETATM 1060 O HOH A 354 3.079 10.283 3.060 1.00 0.00 O +HETATM 1061 H1 HOH A 354 2.220 10.701 2.997 1.00 0.00 H +HETATM 1062 H2 HOH A 354 3.642 10.946 3.459 1.00 0.00 H +HETATM 1063 O HOH A 355 23.539 29.100 23.971 1.00 0.00 O +HETATM 1064 H1 HOH A 355 23.347 28.844 23.069 1.00 0.00 H +HETATM 1065 H2 HOH A 355 23.312 28.331 24.493 1.00 0.00 H +HETATM 1066 O HOH A 356 22.403 28.409 21.360 1.00 0.00 O +HETATM 1067 H1 HOH A 356 21.915 29.217 21.197 1.00 0.00 H +HETATM 1068 H2 HOH A 356 21.731 27.730 21.428 1.00 0.00 H +HETATM 1069 O HOH A 357 9.148 11.844 10.493 1.00 0.00 O +HETATM 1070 H1 HOH A 357 10.027 12.205 10.601 1.00 0.00 H +HETATM 1071 H2 HOH A 357 9.212 11.279 9.723 1.00 0.00 H +HETATM 1072 O HOH A 358 11.689 13.298 10.387 1.00 0.00 O +HETATM 1073 H1 HOH A 358 11.350 14.189 10.480 1.00 0.00 H +HETATM 1074 H2 HOH A 358 12.079 13.277 9.513 1.00 0.00 H +HETATM 1075 O HOH A 359 28.181 10.214 29.095 1.00 0.00 O +HETATM 1076 H1 HOH A 359 28.733 9.467 28.866 1.00 0.00 H +HETATM 1077 H2 HOH A 359 28.584 10.578 29.883 1.00 0.00 H +HETATM 1078 O HOH A 360 29.595 7.662 28.823 1.00 0.00 O +HETATM 1079 H1 HOH A 360 28.837 7.087 28.721 1.00 0.00 H +HETATM 1080 H2 HOH A 360 30.000 7.385 29.645 1.00 0.00 H +HETATM 1081 O HOH A 361 17.369 24.375 17.354 1.00 0.00 O +HETATM 1082 H1 HOH A 361 16.826 24.464 18.137 1.00 0.00 H +HETATM 1083 H2 HOH A 361 16.744 24.233 16.642 1.00 0.00 H +HETATM 1084 O HOH A 362 15.666 24.073 19.718 1.00 0.00 O +HETATM 1085 H1 HOH A 362 16.206 23.450 20.207 1.00 0.00 H +HETATM 1086 H2 HOH A 362 14.861 23.593 19.523 1.00 0.00 H +HETATM 1087 O HOH A 363 8.609 6.458 16.809 1.00 0.00 O +HETATM 1088 H1 HOH A 363 8.078 6.164 16.069 1.00 0.00 H +HETATM 1089 H2 HOH A 363 8.832 7.365 16.598 1.00 0.00 H +HETATM 1090 O HOH A 364 7.489 5.512 14.272 1.00 0.00 O +HETATM 1091 H1 HOH A 364 8.000 4.707 14.180 1.00 0.00 H +HETATM 1092 H2 HOH A 364 7.760 6.057 13.533 1.00 0.00 H +HETATM 1093 O HOH A 365 6.212 4.163 25.978 1.00 0.00 O +HETATM 1094 H1 HOH A 365 6.224 5.060 25.644 1.00 0.00 H +HETATM 1095 H2 HOH A 365 5.732 4.222 26.804 1.00 0.00 H +HETATM 1096 O HOH A 366 6.664 6.988 25.346 1.00 0.00 O +HETATM 1097 H1 HOH A 366 7.605 6.949 25.174 1.00 0.00 H +HETATM 1098 H2 HOH A 366 6.582 7.548 26.118 1.00 0.00 H +HETATM 1099 O HOH A 367 27.604 9.241 26.979 1.00 0.00 O +HETATM 1100 H1 HOH A 367 27.008 9.002 26.270 1.00 0.00 H +HETATM 1101 H2 HOH A 367 28.476 9.033 26.641 1.00 0.00 H +HETATM 1102 O HOH A 368 25.870 7.971 24.989 1.00 0.00 O +HETATM 1103 H1 HOH A 368 25.300 7.483 25.584 1.00 0.00 H +HETATM 1104 H2 HOH A 368 26.329 7.297 24.488 1.00 0.00 H +HETATM 1105 O HOH A 369 6.786 23.102 25.247 1.00 0.00 O +HETATM 1106 H1 HOH A 369 7.237 22.635 25.950 1.00 0.00 H +HETATM 1107 H2 HOH A 369 6.941 22.570 24.467 1.00 0.00 H +HETATM 1108 O HOH A 370 8.643 21.902 27.170 1.00 0.00 O +HETATM 1109 H1 HOH A 370 9.073 22.702 27.474 1.00 0.00 H +HETATM 1110 H2 HOH A 370 9.336 21.404 26.738 1.00 0.00 H +HETATM 1111 O HOH A 371 18.620 13.516 5.182 1.00 0.00 O +HETATM 1112 H1 HOH A 371 19.147 13.557 5.980 1.00 0.00 H +HETATM 1113 H2 HOH A 371 17.737 13.757 5.465 1.00 0.00 H +HETATM 1114 O HOH A 372 19.987 13.133 7.745 1.00 0.00 O +HETATM 1115 H1 HOH A 372 20.375 12.274 7.575 1.00 0.00 H +HETATM 1116 H2 HOH A 372 19.372 12.984 8.462 1.00 0.00 H +HETATM 1117 O HOH A 373 12.881 15.810 0.920 1.00 0.00 O +HETATM 1118 H1 HOH A 373 12.029 15.384 1.013 1.00 0.00 H +HETATM 1119 H2 HOH A 373 12.678 16.681 0.579 1.00 0.00 H +HETATM 1120 O HOH A 374 10.308 14.439 0.634 1.00 0.00 O +HETATM 1121 H1 HOH A 374 10.613 13.650 0.185 1.00 0.00 H +HETATM 1122 H2 HOH A 374 9.737 14.872 -0.001 1.00 0.00 H +HETATM 1123 O HOH A 375 19.815 23.067 3.528 1.00 0.00 O +HETATM 1124 H1 HOH A 375 20.269 23.880 3.747 1.00 0.00 H +HETATM 1125 H2 HOH A 375 18.919 23.338 3.327 1.00 0.00 H +HETATM 1126 O HOH A 376 20.932 25.507 4.702 1.00 0.00 O +HETATM 1127 H1 HOH A 376 21.304 25.127 5.499 1.00 0.00 H +HETATM 1128 H2 HOH A 376 20.250 26.102 5.014 1.00 0.00 H +HETATM 1129 O HOH A 377 23.035 14.980 28.088 1.00 0.00 O +HETATM 1130 H1 HOH A 377 22.612 15.681 27.592 1.00 0.00 H +HETATM 1131 H2 HOH A 377 23.032 15.291 28.994 1.00 0.00 H +HETATM 1132 O HOH A 378 22.248 17.393 26.623 1.00 0.00 O +HETATM 1133 H1 HOH A 378 22.945 17.396 25.966 1.00 0.00 H +HETATM 1134 H2 HOH A 378 22.394 18.188 27.135 1.00 0.00 H +HETATM 1135 O HOH A 379 18.530 19.887 10.685 1.00 0.00 O +HETATM 1136 H1 HOH A 379 18.725 20.641 10.130 1.00 0.00 H +HETATM 1137 H2 HOH A 379 18.814 19.130 10.172 1.00 0.00 H +HETATM 1138 O HOH A 380 18.651 22.039 8.701 1.00 0.00 O +HETATM 1139 H1 HOH A 380 17.778 22.408 8.835 1.00 0.00 H +HETATM 1140 H2 HOH A 380 18.637 21.704 7.805 1.00 0.00 H +HETATM 1141 O HOH A 381 21.543 9.778 17.040 1.00 0.00 O +HETATM 1142 H1 HOH A 381 20.658 9.980 17.343 1.00 0.00 H +HETATM 1143 H2 HOH A 381 21.555 10.060 16.126 1.00 0.00 H +HETATM 1144 O HOH A 382 18.687 9.921 17.676 1.00 0.00 O +HETATM 1145 H1 HOH A 382 18.580 9.049 18.058 1.00 0.00 H +HETATM 1146 H2 HOH A 382 18.142 9.909 16.890 1.00 0.00 H +HETATM 1147 O HOH A 383 29.230 10.517 17.184 1.00 0.00 O +HETATM 1148 H1 HOH A 383 28.788 10.672 16.350 1.00 0.00 H +HETATM 1149 H2 HOH A 383 30.000 9.997 16.955 1.00 0.00 H +HETATM 1150 O HOH A 384 27.695 10.448 14.689 1.00 0.00 O +HETATM 1151 H1 HOH A 384 26.848 10.182 15.048 1.00 0.00 H +HETATM 1152 H2 HOH A 384 27.958 9.722 14.125 1.00 0.00 H +HETATM 1153 O HOH A 385 8.208 24.331 24.103 1.00 0.00 O +HETATM 1154 H1 HOH A 385 8.673 24.620 23.318 1.00 0.00 H +HETATM 1155 H2 HOH A 385 7.614 25.053 24.310 1.00 0.00 H +HETATM 1156 O HOH A 386 9.936 25.539 22.069 1.00 0.00 O +HETATM 1157 H1 HOH A 386 10.785 25.305 22.443 1.00 0.00 H +HETATM 1158 H2 HOH A 386 9.913 26.496 22.099 1.00 0.00 H +HETATM 1159 O HOH A 387 22.043 2.012 9.095 1.00 0.00 O +HETATM 1160 H1 HOH A 387 21.241 2.465 8.837 1.00 0.00 H +HETATM 1161 H2 HOH A 387 22.318 2.449 9.901 1.00 0.00 H +HETATM 1162 O HOH A 388 19.946 3.811 8.121 1.00 0.00 O +HETATM 1163 H1 HOH A 388 20.252 3.916 7.219 1.00 0.00 H +HETATM 1164 H2 HOH A 388 20.016 4.686 8.503 1.00 0.00 H +HETATM 1165 O HOH A 389 24.384 28.693 17.111 1.00 0.00 O +HETATM 1166 H1 HOH A 389 24.763 28.226 16.366 1.00 0.00 H +HETATM 1167 H2 HOH A 389 24.358 29.609 16.832 1.00 0.00 H +HETATM 1168 O HOH A 390 26.043 27.479 15.023 1.00 0.00 O +HETATM 1169 H1 HOH A 390 26.666 27.016 15.585 1.00 0.00 H +HETATM 1170 H2 HOH A 390 26.572 28.128 14.560 1.00 0.00 H +HETATM 1171 O HOH A 391 30.000 22.320 8.991 1.00 0.00 O +HETATM 1172 H1 HOH A 391 29.617 21.564 9.436 1.00 0.00 H +HETATM 1173 H2 HOH A 391 29.508 22.392 8.173 1.00 0.00 H +HETATM 1174 O HOH A 392 29.139 19.699 9.978 1.00 0.00 O +HETATM 1175 H1 HOH A 392 30.001 19.321 10.155 1.00 0.00 H +HETATM 1176 H2 HOH A 392 28.774 19.154 9.282 1.00 0.00 H +HETATM 1177 O HOH A 393 19.149 12.219 0.837 1.00 0.00 O +HETATM 1178 H1 HOH A 393 19.852 12.561 1.388 1.00 0.00 H +HETATM 1179 H2 HOH A 393 19.571 12.025 -0.000 1.00 0.00 H +HETATM 1180 O HOH A 394 21.228 13.751 2.220 1.00 0.00 O +HETATM 1181 H1 HOH A 394 20.698 14.501 2.491 1.00 0.00 H +HETATM 1182 H2 HOH A 394 21.871 14.116 1.612 1.00 0.00 H +HETATM 1183 O HOH A 395 18.687 17.442 15.339 1.00 0.00 O +HETATM 1184 H1 HOH A 395 18.793 16.564 15.705 1.00 0.00 H +HETATM 1185 H2 HOH A 395 18.345 17.295 14.457 1.00 0.00 H +HETATM 1186 O HOH A 396 19.485 14.736 16.132 1.00 0.00 O +HETATM 1187 H1 HOH A 396 20.374 14.930 16.432 1.00 0.00 H +HETATM 1188 H2 HOH A 396 19.604 14.160 15.378 1.00 0.00 H +HETATM 1189 O HOH A 397 23.860 10.144 16.007 1.00 0.00 O +HETATM 1190 H1 HOH A 397 24.527 9.659 15.521 1.00 0.00 H +HETATM 1191 H2 HOH A 397 24.316 10.465 16.785 1.00 0.00 H +HETATM 1192 O HOH A 398 25.808 8.249 14.911 1.00 0.00 O +HETATM 1193 H1 HOH A 398 25.227 7.496 14.795 1.00 0.00 H +HETATM 1194 H2 HOH A 398 26.444 7.966 15.567 1.00 0.00 H +HETATM 1195 O HOH A 399 23.983 0.447 3.819 1.00 0.00 O +HETATM 1196 H1 HOH A 399 23.228 0.799 3.347 1.00 0.00 H +HETATM 1197 H2 HOH A 399 23.606 0.000 4.576 1.00 0.00 H +HETATM 1198 O HOH A 400 21.676 1.929 2.786 1.00 0.00 O +HETATM 1199 H1 HOH A 400 22.082 2.793 2.711 1.00 0.00 H +HETATM 1200 H2 HOH A 400 20.993 2.039 3.448 1.00 0.00 H +HETATM 1201 O HOH A 401 19.861 18.516 7.416 1.00 0.00 O +HETATM 1202 H1 HOH A 401 19.308 18.031 6.804 1.00 0.00 H +HETATM 1203 H2 HOH A 401 19.795 18.030 8.238 1.00 0.00 H +HETATM 1204 O HOH A 402 17.733 17.289 5.819 1.00 0.00 O +HETATM 1205 H1 HOH A 402 17.290 18.088 5.530 1.00 0.00 H +HETATM 1206 H2 HOH A 402 17.089 16.838 6.363 1.00 0.00 H +HETATM 1207 O HOH A 403 8.030 15.904 20.493 1.00 0.00 O +HETATM 1208 H1 HOH A 403 8.533 16.704 20.640 1.00 0.00 H +HETATM 1209 H2 HOH A 403 8.009 15.805 19.541 1.00 0.00 H +HETATM 1210 O HOH A 404 9.083 18.622 20.791 1.00 0.00 O +HETATM 1211 H1 HOH A 404 8.425 18.966 21.396 1.00 0.00 H +HETATM 1212 H2 HOH A 404 8.973 19.140 19.994 1.00 0.00 H +HETATM 1213 O HOH A 405 21.215 0.051 22.905 1.00 0.00 O +HETATM 1214 H1 HOH A 405 20.523 0.711 22.903 1.00 0.00 H +HETATM 1215 H2 HOH A 405 21.681 0.195 23.729 1.00 0.00 H +HETATM 1216 O HOH A 406 19.518 2.435 22.752 1.00 0.00 O +HETATM 1217 H1 HOH A 406 19.733 2.707 21.859 1.00 0.00 H +HETATM 1218 H2 HOH A 406 19.843 3.144 23.306 1.00 0.00 H +HETATM 1219 O HOH A 407 27.419 17.370 13.967 1.00 0.00 O +HETATM 1220 H1 HOH A 407 27.929 18.041 13.514 1.00 0.00 H +HETATM 1221 H2 HOH A 407 27.381 17.668 14.876 1.00 0.00 H +HETATM 1222 O HOH A 408 29.434 19.167 12.828 1.00 0.00 O +HETATM 1223 H1 HOH A 408 29.993 18.510 12.410 1.00 0.00 H +HETATM 1224 H2 HOH A 408 29.986 19.562 13.502 1.00 0.00 H +HETATM 1225 O HOH A 409 8.650 21.015 2.328 1.00 0.00 O +HETATM 1226 H1 HOH A 409 7.843 21.110 2.834 1.00 0.00 H +HETATM 1227 H2 HOH A 409 8.471 21.466 1.503 1.00 0.00 H +HETATM 1228 O HOH A 410 5.982 20.888 3.532 1.00 0.00 O +HETATM 1229 H1 HOH A 410 5.965 19.956 3.749 1.00 0.00 H +HETATM 1230 H2 HOH A 410 5.288 20.999 2.883 1.00 0.00 H +HETATM 1231 O HOH A 411 11.115 26.463 0.219 1.00 0.00 O +HETATM 1232 H1 HOH A 411 10.951 26.973 1.012 1.00 0.00 H +HETATM 1233 H2 HOH A 411 12.029 26.645 -0.000 1.00 0.00 H +HETATM 1234 O HOH A 412 10.581 28.473 2.283 1.00 0.00 O +HETATM 1235 H1 HOH A 412 9.770 28.836 1.925 1.00 0.00 H +HETATM 1236 H2 HOH A 412 11.205 29.197 2.250 1.00 0.00 H +HETATM 1237 O HOH A 413 14.973 11.309 13.025 1.00 0.00 O +HETATM 1238 H1 HOH A 413 14.201 10.969 13.476 1.00 0.00 H +HETATM 1239 H2 HOH A 413 14.690 11.425 12.118 1.00 0.00 H +HETATM 1240 O HOH A 414 12.752 9.769 14.155 1.00 0.00 O +HETATM 1241 H1 HOH A 414 13.257 9.065 14.564 1.00 0.00 H +HETATM 1242 H2 HOH A 414 12.235 9.333 13.478 1.00 0.00 H +HETATM 1243 O HOH A 415 9.586 26.471 11.857 1.00 0.00 O +HETATM 1244 H1 HOH A 415 10.241 26.877 11.289 1.00 0.00 H +HETATM 1245 H2 HOH A 415 9.880 25.565 11.955 1.00 0.00 H +HETATM 1246 O HOH A 416 11.316 27.434 9.698 1.00 0.00 O +HETATM 1247 H1 HOH A 416 10.643 27.812 9.131 1.00 0.00 H +HETATM 1248 H2 HOH A 416 11.688 26.715 9.186 1.00 0.00 H +HETATM 1249 O HOH A 417 11.992 26.878 21.490 1.00 0.00 O +HETATM 1250 H1 HOH A 417 12.420 27.439 22.136 1.00 0.00 H +HETATM 1251 H2 HOH A 417 12.490 27.016 20.684 1.00 0.00 H +HETATM 1252 O HOH A 418 13.018 29.020 23.205 1.00 0.00 O +HETATM 1253 H1 HOH A 418 12.182 29.389 23.491 1.00 0.00 H +HETATM 1254 H2 HOH A 418 13.431 29.720 22.699 1.00 0.00 H +HETATM 1255 O HOH A 419 1.486 23.664 17.864 1.00 0.00 O +HETATM 1256 H1 HOH A 419 2.200 23.095 17.577 1.00 0.00 H +HETATM 1257 H2 HOH A 419 0.760 23.453 17.277 1.00 0.00 H +HETATM 1258 O HOH A 420 3.728 22.303 16.557 1.00 0.00 O +HETATM 1259 H1 HOH A 420 4.350 23.031 16.543 1.00 0.00 H +HETATM 1260 H2 HOH A 420 3.549 22.119 15.635 1.00 0.00 H +HETATM 1261 O HOH A 421 21.387 26.454 28.314 1.00 0.00 O +HETATM 1262 H1 HOH A 421 21.237 27.186 27.715 1.00 0.00 H +HETATM 1263 H2 HOH A 421 20.868 26.667 29.089 1.00 0.00 H +HETATM 1264 O HOH A 422 21.300 28.974 26.821 1.00 0.00 O +HETATM 1265 H1 HOH A 422 22.237 29.075 26.653 1.00 0.00 H +HETATM 1266 H2 HOH A 422 21.073 29.716 27.381 1.00 0.00 H +HETATM 1267 O HOH A 423 25.216 20.461 14.739 1.00 0.00 O +HETATM 1268 H1 HOH A 423 25.366 19.618 14.311 1.00 0.00 H +HETATM 1269 H2 HOH A 423 25.585 20.354 15.616 1.00 0.00 H +HETATM 1270 O HOH A 424 25.227 17.705 13.744 1.00 0.00 O +HETATM 1271 H1 HOH A 424 24.320 17.657 13.441 1.00 0.00 H +HETATM 1272 H2 HOH A 424 25.278 17.066 14.455 1.00 0.00 H +HETATM 1273 O HOH A 425 23.235 16.352 16.256 1.00 0.00 O +HETATM 1274 H1 HOH A 425 24.023 16.693 16.679 1.00 0.00 H +HETATM 1275 H2 HOH A 425 23.313 16.630 15.343 1.00 0.00 H +HETATM 1276 O HOH A 426 25.366 17.901 17.539 1.00 0.00 O +HETATM 1277 H1 HOH A 426 24.860 18.272 18.262 1.00 0.00 H +HETATM 1278 H2 HOH A 426 25.628 18.657 17.014 1.00 0.00 H +HETATM 1279 O HOH A 427 17.378 21.017 3.188 1.00 0.00 O +HETATM 1280 H1 HOH A 427 17.419 20.087 3.412 1.00 0.00 H +HETATM 1281 H2 HOH A 427 16.724 21.067 2.491 1.00 0.00 H +HETATM 1282 O HOH A 428 17.816 18.127 3.392 1.00 0.00 O +HETATM 1283 H1 HOH A 428 18.773 18.123 3.350 1.00 0.00 H +HETATM 1284 H2 HOH A 428 17.537 17.664 2.602 1.00 0.00 H +HETATM 1285 O HOH A 429 9.287 6.872 1.925 1.00 0.00 O +HETATM 1286 H1 HOH A 429 9.125 5.938 2.060 1.00 0.00 H +HETATM 1287 H2 HOH A 429 8.425 7.239 1.726 1.00 0.00 H +HETATM 1288 O HOH A 430 8.767 3.993 1.762 1.00 0.00 O +HETATM 1289 H1 HOH A 430 9.489 3.749 1.183 1.00 0.00 H +HETATM 1290 H2 HOH A 430 7.976 3.798 1.260 1.00 0.00 H +HETATM 1291 O HOH A 431 13.062 10.548 28.476 1.00 0.00 O +HETATM 1292 H1 HOH A 431 12.384 11.129 28.131 1.00 0.00 H +HETATM 1293 H2 HOH A 431 13.879 11.032 28.352 1.00 0.00 H +HETATM 1294 O HOH A 432 11.173 12.146 26.907 1.00 0.00 O +HETATM 1295 H1 HOH A 432 10.782 11.441 26.390 1.00 0.00 H +HETATM 1296 H2 HOH A 432 11.616 12.700 26.264 1.00 0.00 H +HETATM 1297 O HOH A 433 15.080 4.665 18.970 1.00 0.00 O +HETATM 1298 H1 HOH A 433 15.956 4.388 19.240 1.00 0.00 H +HETATM 1299 H2 HOH A 433 14.602 4.781 19.791 1.00 0.00 H +HETATM 1300 O HOH A 434 17.511 3.305 19.880 1.00 0.00 O +HETATM 1301 H1 HOH A 434 17.511 2.578 19.257 1.00 0.00 H +HETATM 1302 H2 HOH A 434 17.393 2.891 20.735 1.00 0.00 H +HETATM 1303 O HOH A 435 19.521 1.370 0.000 1.00 0.00 O +HETATM 1304 H1 HOH A 435 18.938 1.319 0.757 1.00 0.00 H +HETATM 1305 H2 HOH A 435 19.989 0.534 0.000 1.00 0.00 H +HETATM 1306 O HOH A 436 18.213 1.326 2.621 1.00 0.00 O +HETATM 1307 H1 HOH A 436 18.482 2.191 2.932 1.00 0.00 H +HETATM 1308 H2 HOH A 436 18.632 0.711 3.223 1.00 0.00 H +HETATM 1309 O HOH A 437 27.282 18.327 6.462 1.00 0.00 O +HETATM 1310 H1 HOH A 437 26.977 18.024 5.607 1.00 0.00 H +HETATM 1311 H2 HOH A 437 26.834 17.762 7.091 1.00 0.00 H +HETATM 1312 O HOH A 438 25.870 17.693 3.974 1.00 0.00 O +HETATM 1313 H1 HOH A 438 25.673 18.586 3.688 1.00 0.00 H +HETATM 1314 H2 HOH A 438 25.014 17.297 4.137 1.00 0.00 H +HETATM 1315 O HOH A 439 14.622 7.382 26.170 1.00 0.00 O +HETATM 1316 H1 HOH A 439 15.049 7.723 25.385 1.00 0.00 H +HETATM 1317 H2 HOH A 439 14.035 6.698 25.848 1.00 0.00 H +HETATM 1318 O HOH A 440 15.430 8.702 23.683 1.00 0.00 O +HETATM 1319 H1 HOH A 440 15.252 9.609 23.936 1.00 0.00 H +HETATM 1320 H2 HOH A 440 14.821 8.526 22.967 1.00 0.00 H +HETATM 1321 O HOH A 441 17.186 23.630 10.566 1.00 0.00 O +HETATM 1322 H1 HOH A 441 17.232 23.595 11.522 1.00 0.00 H +HETATM 1323 H2 HOH A 441 16.774 24.473 10.376 1.00 0.00 H +HETATM 1324 O HOH A 442 16.766 23.396 13.457 1.00 0.00 O +HETATM 1325 H1 HOH A 442 16.396 22.513 13.478 1.00 0.00 H +HETATM 1326 H2 HOH A 442 16.059 23.962 13.765 1.00 0.00 H +HETATM 1327 O HOH A 443 22.930 5.681 10.001 1.00 0.00 O +HETATM 1328 H1 HOH A 443 22.941 6.379 10.655 1.00 0.00 H +HETATM 1329 H2 HOH A 443 23.687 5.861 9.444 1.00 0.00 H +HETATM 1330 O HOH A 444 22.747 8.142 11.579 1.00 0.00 O +HETATM 1331 H1 HOH A 444 21.817 8.331 11.446 1.00 0.00 H +HETATM 1332 H2 HOH A 444 23.204 8.873 11.162 1.00 0.00 H +HETATM 1333 O HOH A 445 24.055 12.474 23.016 1.00 0.00 O +HETATM 1334 H1 HOH A 445 23.851 12.223 22.115 1.00 0.00 H +HETATM 1335 H2 HOH A 445 24.660 11.799 23.322 1.00 0.00 H +HETATM 1336 O HOH A 446 23.084 11.316 20.505 1.00 0.00 O +HETATM 1337 H1 HOH A 446 22.144 11.423 20.651 1.00 0.00 H +HETATM 1338 H2 HOH A 446 23.218 10.369 20.470 1.00 0.00 H +HETATM 1339 O HOH A 447 13.309 12.542 17.843 1.00 0.00 O +HETATM 1340 H1 HOH A 447 13.643 12.848 17.000 1.00 0.00 H +HETATM 1341 H2 HOH A 447 13.125 13.342 18.334 1.00 0.00 H +HETATM 1342 O HOH A 448 14.820 13.576 15.556 1.00 0.00 O +HETATM 1343 H1 HOH A 448 15.568 12.979 15.595 1.00 0.00 H +HETATM 1344 H2 HOH A 448 15.192 14.440 15.731 1.00 0.00 H +HETATM 1345 O HOH A 449 1.228 25.875 6.041 1.00 0.00 O +HETATM 1346 H1 HOH A 449 1.942 26.420 6.369 1.00 0.00 H +HETATM 1347 H2 HOH A 449 1.278 25.961 5.089 1.00 0.00 H +HETATM 1348 O HOH A 450 3.060 27.981 6.931 1.00 0.00 O +HETATM 1349 H1 HOH A 450 2.487 28.413 7.565 1.00 0.00 H +HETATM 1350 H2 HOH A 450 3.209 28.640 6.252 1.00 0.00 H +HETATM 1351 O HOH A 451 19.462 2.229 5.102 1.00 0.00 O +HETATM 1352 H1 HOH A 451 19.500 3.089 4.684 1.00 0.00 H +HETATM 1353 H2 HOH A 451 20.162 2.247 5.754 1.00 0.00 H +HETATM 1354 O HOH A 452 20.032 4.642 3.541 1.00 0.00 O +HETATM 1355 H1 HOH A 452 20.006 4.256 2.665 1.00 0.00 H +HETATM 1356 H2 HOH A 452 20.936 4.936 3.650 1.00 0.00 H +HETATM 1357 O HOH A 453 17.450 30.012 21.391 1.00 0.00 O +HETATM 1358 H1 HOH A 453 17.416 29.327 22.058 1.00 0.00 H +HETATM 1359 H2 HOH A 453 17.876 29.597 20.641 1.00 0.00 H +HETATM 1360 O HOH A 454 17.905 28.040 23.509 1.00 0.00 O +HETATM 1361 H1 HOH A 454 18.257 28.626 24.179 1.00 0.00 H +HETATM 1362 H2 HOH A 454 18.629 27.449 23.301 1.00 0.00 H +HETATM 1363 O HOH A 455 16.465 3.213 28.978 1.00 0.00 O +HETATM 1364 H1 HOH A 455 16.961 3.989 28.716 1.00 0.00 H +HETATM 1365 H2 HOH A 455 15.583 3.540 29.155 1.00 0.00 H +HETATM 1366 O HOH A 456 17.992 5.703 28.740 1.00 0.00 O +HETATM 1367 H1 HOH A 456 18.709 5.490 29.338 1.00 0.00 H +HETATM 1368 H2 HOH A 456 17.544 6.441 29.152 1.00 0.00 H +HETATM 1369 O HOH A 457 15.454 12.260 10.136 1.00 0.00 O +HETATM 1370 H1 HOH A 457 15.594 13.009 9.558 1.00 0.00 H +HETATM 1371 H2 HOH A 457 16.306 11.826 10.180 1.00 0.00 H +HETATM 1372 O HOH A 458 15.858 14.162 7.945 1.00 0.00 O +HETATM 1373 H1 HOH A 458 15.079 13.954 7.428 1.00 0.00 H +HETATM 1374 H2 HOH A 458 16.593 13.915 7.384 1.00 0.00 H +HETATM 1375 O HOH A 459 14.693 26.022 26.904 1.00 0.00 O +HETATM 1376 H1 HOH A 459 14.668 25.953 27.858 1.00 0.00 H +HETATM 1377 H2 HOH A 459 14.346 26.894 26.717 1.00 0.00 H +HETATM 1378 O HOH A 460 14.053 25.719 29.747 1.00 0.00 O +HETATM 1379 H1 HOH A 460 13.631 24.860 29.710 1.00 0.00 H +HETATM 1380 H2 HOH A 460 13.360 26.317 30.026 1.00 0.00 H +HETATM 1381 O HOH A 461 3.211 4.128 19.200 1.00 0.00 O +HETATM 1382 H1 HOH A 461 3.964 4.041 19.785 1.00 0.00 H +HETATM 1383 H2 HOH A 461 3.090 3.252 18.833 1.00 0.00 H +HETATM 1384 O HOH A 462 5.823 3.874 20.505 1.00 0.00 O +HETATM 1385 H1 HOH A 462 6.244 4.651 20.137 1.00 0.00 H +HETATM 1386 H2 HOH A 462 6.328 3.138 20.159 1.00 0.00 H +HETATM 1387 O HOH A 463 2.450 14.891 3.529 1.00 0.00 O +HETATM 1388 H1 HOH A 463 3.245 14.577 3.959 1.00 0.00 H +HETATM 1389 H2 HOH A 463 1.929 15.273 4.235 1.00 0.00 H +HETATM 1390 O HOH A 464 4.549 13.494 5.021 1.00 0.00 O +HETATM 1391 H1 HOH A 464 4.486 12.639 4.593 1.00 0.00 H +HETATM 1392 H2 HOH A 464 4.297 13.329 5.929 1.00 0.00 H +HETATM 1393 O HOH A 465 12.956 8.403 21.245 1.00 0.00 O +HETATM 1394 H1 HOH A 465 13.615 9.083 21.103 1.00 0.00 H +HETATM 1395 H2 HOH A 465 12.767 8.442 22.182 1.00 0.00 H +HETATM 1396 O HOH A 466 15.336 10.100 21.040 1.00 0.00 O +HETATM 1397 H1 HOH A 466 15.896 9.503 20.542 1.00 0.00 H +HETATM 1398 H2 HOH A 466 15.779 10.202 21.882 1.00 0.00 H +HETATM 1399 O HOH A 467 3.014 12.343 7.419 1.00 0.00 O +HETATM 1400 H1 HOH A 467 2.608 11.544 7.755 1.00 0.00 H +HETATM 1401 H2 HOH A 467 2.442 13.048 7.720 1.00 0.00 H +HETATM 1402 O HOH A 468 1.401 9.969 8.009 1.00 0.00 O +HETATM 1403 H1 HOH A 468 1.463 9.537 7.157 1.00 0.00 H +HETATM 1404 H2 HOH A 468 0.473 10.180 8.107 1.00 0.00 H +HETATM 1405 O HOH A 469 10.696 15.852 2.710 1.00 0.00 O +HETATM 1406 H1 HOH A 469 11.566 15.874 3.107 1.00 0.00 H +HETATM 1407 H2 HOH A 469 10.097 16.047 3.431 1.00 0.00 H +HETATM 1408 O HOH A 470 13.219 15.398 4.129 1.00 0.00 O +HETATM 1409 H1 HOH A 470 13.461 14.562 3.729 1.00 0.00 H +HETATM 1410 H2 HOH A 470 13.080 15.193 5.053 1.00 0.00 H +HETATM 1411 O HOH A 471 0.467 0.845 13.050 1.00 0.00 O +HETATM 1412 H1 HOH A 471 1.259 1.112 12.584 1.00 0.00 H +HETATM 1413 H2 HOH A 471 0.000 0.287 12.428 1.00 0.00 H +HETATM 1414 O HOH A 472 2.540 2.030 11.353 1.00 0.00 O +HETATM 1415 H1 HOH A 472 2.409 2.950 11.585 1.00 0.00 H +HETATM 1416 H2 HOH A 472 2.317 1.981 10.423 1.00 0.00 H +HETATM 1417 O HOH A 473 14.677 15.144 12.967 1.00 0.00 O +HETATM 1418 H1 HOH A 473 14.005 15.650 13.424 1.00 0.00 H +HETATM 1419 H2 HOH A 473 14.791 14.358 13.501 1.00 0.00 H +HETATM 1420 O HOH A 474 13.050 16.833 14.724 1.00 0.00 O +HETATM 1421 H1 HOH A 474 13.571 17.635 14.676 1.00 0.00 H +HETATM 1422 H2 HOH A 474 13.108 16.561 15.639 1.00 0.00 H +HETATM 1423 O HOH A 475 20.686 4.068 17.750 1.00 0.00 O +HETATM 1424 H1 HOH A 475 21.168 4.804 18.125 1.00 0.00 H +HETATM 1425 H2 HOH A 475 20.699 4.228 16.806 1.00 0.00 H +HETATM 1426 O HOH A 476 21.676 6.615 18.805 1.00 0.00 O +HETATM 1427 H1 HOH A 476 20.991 6.778 19.456 1.00 0.00 H +HETATM 1428 H2 HOH A 476 21.583 7.327 18.173 1.00 0.00 H +HETATM 1429 O HOH A 477 10.815 16.801 5.372 1.00 0.00 O +HETATM 1430 H1 HOH A 477 11.477 17.348 4.951 1.00 0.00 H +HETATM 1431 H2 HOH A 477 11.305 16.269 6.000 1.00 0.00 H +HETATM 1432 O HOH A 478 12.969 17.997 3.787 1.00 0.00 O +HETATM 1433 H1 HOH A 478 12.640 17.784 2.913 1.00 0.00 H +HETATM 1434 H2 HOH A 478 13.787 17.507 3.863 1.00 0.00 H +HETATM 1435 O HOH A 479 17.839 4.145 7.582 1.00 0.00 O +HETATM 1436 H1 HOH A 479 17.829 3.860 6.669 1.00 0.00 H +HETATM 1437 H2 HOH A 479 17.531 3.385 8.075 1.00 0.00 H +HETATM 1438 O HOH A 480 17.239 3.357 4.825 1.00 0.00 O +HETATM 1439 H1 HOH A 480 16.777 4.148 4.546 1.00 0.00 H +HETATM 1440 H2 HOH A 480 16.580 2.665 4.784 1.00 0.00 H +HETATM 1441 O HOH A 481 13.053 24.008 23.329 1.00 0.00 O +HETATM 1442 H1 HOH A 481 12.745 23.135 23.569 1.00 0.00 H +HETATM 1443 H2 HOH A 481 12.915 24.060 22.383 1.00 0.00 H +HETATM 1444 O HOH A 482 12.611 21.159 23.845 1.00 0.00 O +HETATM 1445 H1 HOH A 482 13.404 20.978 24.350 1.00 0.00 H +HETATM 1446 H2 HOH A 482 12.703 20.630 23.052 1.00 0.00 H +HETATM 1447 O HOH A 483 8.434 16.946 13.288 1.00 0.00 O +HETATM 1448 H1 HOH A 483 7.506 17.178 13.266 1.00 0.00 H +HETATM 1449 H2 HOH A 483 8.761 17.179 12.419 1.00 0.00 H +HETATM 1450 O HOH A 484 5.536 17.168 12.918 1.00 0.00 O +HETATM 1451 H1 HOH A 484 5.279 16.319 13.280 1.00 0.00 H +HETATM 1452 H2 HOH A 484 5.287 17.122 11.995 1.00 0.00 H +HETATM 1453 O HOH A 485 3.469 23.456 9.544 1.00 0.00 O +HETATM 1454 H1 HOH A 485 3.137 22.601 9.816 1.00 0.00 H +HETATM 1455 H2 HOH A 485 2.700 24.025 9.548 1.00 0.00 H +HETATM 1456 O HOH A 486 2.255 20.805 9.835 1.00 0.00 O +HETATM 1457 H1 HOH A 486 2.699 20.363 9.111 1.00 0.00 H +HETATM 1458 H2 HOH A 486 1.330 20.804 9.589 1.00 0.00 H +HETATM 1459 O HOH A 487 19.980 7.154 11.720 1.00 0.00 O +HETATM 1460 H1 HOH A 487 19.662 8.054 11.789 1.00 0.00 H +HETATM 1461 H2 HOH A 487 19.187 6.618 11.731 1.00 0.00 H +HETATM 1462 O HOH A 488 18.938 9.782 12.489 1.00 0.00 O +HETATM 1463 H1 HOH A 488 19.561 9.986 13.187 1.00 0.00 H +HETATM 1464 H2 HOH A 488 18.092 9.719 12.932 1.00 0.00 H +HETATM 1465 O HOH A 489 4.081 26.967 24.557 1.00 0.00 O +HETATM 1466 H1 HOH A 489 3.335 26.656 25.069 1.00 0.00 H +HETATM 1467 H2 HOH A 489 3.722 27.136 23.686 1.00 0.00 H +HETATM 1468 O HOH A 490 1.883 25.519 25.844 1.00 0.00 O +HETATM 1469 H1 HOH A 490 2.380 24.772 26.179 1.00 0.00 H +HETATM 1470 H2 HOH A 490 1.279 25.141 25.206 1.00 0.00 H +HETATM 1471 O HOH A 491 8.891 17.484 22.971 1.00 0.00 O +HETATM 1472 H1 HOH A 491 9.659 17.253 22.449 1.00 0.00 H +HETATM 1473 H2 HOH A 491 9.133 17.256 23.869 1.00 0.00 H +HETATM 1474 O HOH A 492 11.050 16.238 21.432 1.00 0.00 O +HETATM 1475 H1 HOH A 492 10.517 15.766 20.792 1.00 0.00 H +HETATM 1476 H2 HOH A 492 11.497 15.552 21.928 1.00 0.00 H +HETATM 1477 O HOH A 493 19.647 15.273 7.281 1.00 0.00 O +HETATM 1478 H1 HOH A 493 20.473 15.684 7.029 1.00 0.00 H +HETATM 1479 H2 HOH A 493 18.972 15.862 6.943 1.00 0.00 H +HETATM 1480 O HOH A 494 22.071 16.886 6.951 1.00 0.00 O +HETATM 1481 H1 HOH A 494 22.429 16.790 7.834 1.00 0.00 H +HETATM 1482 H2 HOH A 494 21.874 17.819 6.869 1.00 0.00 H +HETATM 1483 O HOH A 495 18.540 29.783 9.963 1.00 0.00 O +HETATM 1484 H1 HOH A 495 19.259 29.492 10.525 1.00 0.00 H +HETATM 1485 H2 HOH A 495 18.960 30.008 9.133 1.00 0.00 H +HETATM 1486 O HOH A 496 20.851 29.456 11.735 1.00 0.00 O +HETATM 1487 H1 HOH A 496 20.560 30.014 12.457 1.00 0.00 H +HETATM 1488 H2 HOH A 496 21.632 29.891 11.393 1.00 0.00 H +HETATM 1489 O HOH A 497 9.249 16.837 17.698 1.00 0.00 O +HETATM 1490 H1 HOH A 497 9.104 15.960 17.342 1.00 0.00 H +HETATM 1491 H2 HOH A 497 9.740 16.690 18.507 1.00 0.00 H +HETATM 1492 O HOH A 498 8.394 14.119 17.013 1.00 0.00 O +HETATM 1493 H1 HOH A 498 7.463 14.292 16.872 1.00 0.00 H +HETATM 1494 H2 HOH A 498 8.420 13.532 17.768 1.00 0.00 H +HETATM 1495 O HOH A 499 3.574 8.463 5.531 1.00 0.00 O +HETATM 1496 H1 HOH A 499 3.916 8.004 4.764 1.00 0.00 H +HETATM 1497 H2 HOH A 499 4.144 8.190 6.249 1.00 0.00 H +HETATM 1498 O HOH A 500 4.349 6.601 3.406 1.00 0.00 O +HETATM 1499 H1 HOH A 500 3.476 6.298 3.154 1.00 0.00 H +HETATM 1500 H2 HOH A 500 4.784 5.822 3.752 1.00 0.00 H +HETATM 1501 O HOH A 501 6.158 25.544 0.631 1.00 0.00 O +HETATM 1502 H1 HOH A 501 5.236 25.774 0.744 1.00 0.00 H +HETATM 1503 H2 HOH A 501 6.335 24.912 1.328 1.00 0.00 H +HETATM 1504 O HOH A 502 3.529 26.575 1.409 1.00 0.00 O +HETATM 1505 H1 HOH A 502 3.719 27.512 1.355 1.00 0.00 H +HETATM 1506 H2 HOH A 502 3.341 26.420 2.335 1.00 0.00 H +HETATM 1507 O HOH A 503 0.107 15.082 12.422 1.00 0.00 O +HETATM 1508 H1 HOH A 503 0.727 14.468 12.027 1.00 0.00 H +HETATM 1509 H2 HOH A 503 0.643 15.629 12.995 1.00 0.00 H +HETATM 1510 O HOH A 504 1.975 12.935 11.724 1.00 0.00 O +HETATM 1511 H1 HOH A 504 1.414 12.185 11.925 1.00 0.00 H +HETATM 1512 H2 HOH A 504 2.698 12.870 12.347 1.00 0.00 H +HETATM 1513 O HOH A 505 15.717 28.853 24.021 1.00 0.00 O +HETATM 1514 H1 HOH A 505 15.636 28.103 23.432 1.00 0.00 H +HETATM 1515 H2 HOH A 505 15.358 28.545 24.853 1.00 0.00 H +HETATM 1516 O HOH A 506 14.913 26.711 22.191 1.00 0.00 O +HETATM 1517 H1 HOH A 506 14.518 27.248 21.504 1.00 0.00 H +HETATM 1518 H2 HOH A 506 14.187 26.193 22.540 1.00 0.00 H +HETATM 1519 O HOH A 507 17.988 10.137 20.291 1.00 0.00 O +HETATM 1520 H1 HOH A 507 18.933 10.185 20.150 1.00 0.00 H +HETATM 1521 H2 HOH A 507 17.883 10.196 21.241 1.00 0.00 H +HETATM 1522 O HOH A 508 20.878 9.734 20.029 1.00 0.00 O +HETATM 1523 H1 HOH A 508 20.866 8.974 19.447 1.00 0.00 H +HETATM 1524 H2 HOH A 508 21.272 9.412 20.840 1.00 0.00 H +HETATM 1525 O HOH A 509 10.866 10.632 23.910 1.00 0.00 O +HETATM 1526 H1 HOH A 509 10.965 11.394 23.339 1.00 0.00 H +HETATM 1527 H2 HOH A 509 11.617 10.677 24.503 1.00 0.00 H +HETATM 1528 O HOH A 510 11.568 12.645 21.900 1.00 0.00 O +HETATM 1529 H1 HOH A 510 11.427 12.118 21.112 1.00 0.00 H +HETATM 1530 H2 HOH A 510 12.505 12.839 21.896 1.00 0.00 H +HETATM 1531 O HOH A 511 22.133 21.517 19.656 1.00 0.00 O +HETATM 1532 H1 HOH A 511 22.978 21.535 19.207 1.00 0.00 H +HETATM 1533 H2 HOH A 511 22.354 21.413 20.581 1.00 0.00 H +HETATM 1534 O HOH A 512 24.711 21.000 18.362 1.00 0.00 O +HETATM 1535 H1 HOH A 512 24.421 20.357 17.714 1.00 0.00 H +HETATM 1536 H2 HOH A 512 25.309 20.517 18.932 1.00 0.00 H +HETATM 1537 O HOH A 513 22.483 20.152 3.632 1.00 0.00 O +HETATM 1538 H1 HOH A 513 22.688 20.943 4.131 1.00 0.00 H +HETATM 1539 H2 HOH A 513 22.505 20.432 2.717 1.00 0.00 H +HETATM 1540 O HOH A 514 22.566 22.716 5.047 1.00 0.00 O +HETATM 1541 H1 HOH A 514 21.825 22.579 5.639 1.00 0.00 H +HETATM 1542 H2 HOH A 514 22.298 23.445 4.488 1.00 0.00 H +HETATM 1543 O HOH A 515 12.885 2.922 19.210 1.00 0.00 O +HETATM 1544 H1 HOH A 515 13.557 3.131 18.561 1.00 0.00 H +HETATM 1545 H2 HOH A 515 13.340 2.967 20.051 1.00 0.00 H +HETATM 1546 O HOH A 516 15.117 3.020 17.315 1.00 0.00 O +HETATM 1547 H1 HOH A 516 14.881 2.266 16.774 1.00 0.00 H +HETATM 1548 H2 HOH A 516 15.947 2.774 17.723 1.00 0.00 H +HETATM 1549 O HOH A 517 21.608 24.665 12.250 1.00 0.00 O +HETATM 1550 H1 HOH A 517 22.017 24.810 11.397 1.00 0.00 H +HETATM 1551 H2 HOH A 517 22.233 25.025 12.880 1.00 0.00 H +HETATM 1552 O HOH A 518 23.184 24.656 9.780 1.00 0.00 O +HETATM 1553 H1 HOH A 518 23.023 23.751 9.509 1.00 0.00 H +HETATM 1554 H2 HOH A 518 24.125 24.693 9.953 1.00 0.00 H +HETATM 1555 O HOH A 519 26.128 19.010 23.405 1.00 0.00 O +HETATM 1556 H1 HOH A 519 25.683 18.703 24.194 1.00 0.00 H +HETATM 1557 H2 HOH A 519 27.053 19.052 23.651 1.00 0.00 H +HETATM 1558 O HOH A 520 24.833 18.614 26.003 1.00 0.00 O +HETATM 1559 H1 HOH A 520 24.173 19.305 25.942 1.00 0.00 H +HETATM 1560 H2 HOH A 520 25.395 18.880 26.730 1.00 0.00 H +HETATM 1561 O HOH A 521 17.489 25.987 28.499 1.00 0.00 O +HETATM 1562 H1 HOH A 521 18.185 26.448 28.031 1.00 0.00 H +HETATM 1563 H2 HOH A 521 16.872 25.726 27.816 1.00 0.00 H +HETATM 1564 O HOH A 522 19.243 27.833 27.049 1.00 0.00 O +HETATM 1565 H1 HOH A 522 19.218 28.568 27.663 1.00 0.00 H +HETATM 1566 H2 HOH A 522 18.833 28.169 26.253 1.00 0.00 H +HETATM 1567 O HOH A 523 20.277 4.192 20.041 1.00 0.00 O +HETATM 1568 H1 HOH A 523 20.534 4.541 20.894 1.00 0.00 H +HETATM 1569 H2 HOH A 523 20.707 3.339 19.991 1.00 0.00 H +HETATM 1570 O HOH A 524 21.566 5.376 22.391 1.00 0.00 O +HETATM 1571 H1 HOH A 524 21.810 6.221 22.011 1.00 0.00 H +HETATM 1572 H2 HOH A 524 22.399 4.953 22.596 1.00 0.00 H +HETATM 1573 O HOH A 525 19.781 11.056 28.807 1.00 0.00 O +HETATM 1574 H1 HOH A 525 19.185 10.519 28.285 1.00 0.00 H +HETATM 1575 H2 HOH A 525 20.347 10.425 29.251 1.00 0.00 H +HETATM 1576 O HOH A 526 17.691 9.320 27.711 1.00 0.00 O +HETATM 1577 H1 HOH A 526 16.925 9.799 28.026 1.00 0.00 H +HETATM 1578 H2 HOH A 526 17.651 8.476 28.161 1.00 0.00 H +HETATM 1579 O HOH A 527 5.016 16.205 4.351 1.00 0.00 O +HETATM 1580 H1 HOH A 527 5.673 16.847 4.085 1.00 0.00 H +HETATM 1581 H2 HOH A 527 5.516 15.405 4.516 1.00 0.00 H +HETATM 1582 O HOH A 528 7.011 17.896 3.030 1.00 0.00 O +HETATM 1583 H1 HOH A 528 6.494 18.161 2.269 1.00 0.00 H +HETATM 1584 H2 HOH A 528 7.733 17.384 2.666 1.00 0.00 H +HETATM 1585 O HOH A 529 19.131 7.519 26.179 1.00 0.00 O +HETATM 1586 H1 HOH A 529 18.278 7.170 26.437 1.00 0.00 H +HETATM 1587 H2 HOH A 529 18.978 7.921 25.324 1.00 0.00 H +HETATM 1588 O HOH A 530 16.642 6.030 26.596 1.00 0.00 O +HETATM 1589 H1 HOH A 530 17.019 5.180 26.827 1.00 0.00 H +HETATM 1590 H2 HOH A 530 16.174 5.873 25.777 1.00 0.00 H +HETATM 1591 O HOH A 531 12.834 5.183 9.988 1.00 0.00 O +HETATM 1592 H1 HOH A 531 12.161 4.647 10.406 1.00 0.00 H +HETATM 1593 H2 HOH A 531 12.545 5.268 9.080 1.00 0.00 H +HETATM 1594 O HOH A 532 11.034 3.104 11.000 1.00 0.00 O +HETATM 1595 H1 HOH A 532 11.688 2.526 11.393 1.00 0.00 H +HETATM 1596 H2 HOH A 532 10.648 2.587 10.293 1.00 0.00 H +HETATM 1597 O HOH A 533 5.480 5.343 15.151 1.00 0.00 O +HETATM 1598 H1 HOH A 533 5.816 4.527 15.522 1.00 0.00 H +HETATM 1599 H2 HOH A 533 4.719 5.557 15.692 1.00 0.00 H +HETATM 1600 O HOH A 534 6.070 2.603 16.004 1.00 0.00 O +HETATM 1601 H1 HOH A 534 6.125 2.192 15.141 1.00 0.00 H +HETATM 1602 H2 HOH A 534 5.318 2.186 16.423 1.00 0.00 H +HETATM 1603 O HOH A 535 16.222 9.792 9.346 1.00 0.00 O +HETATM 1604 H1 HOH A 535 15.420 9.402 8.998 1.00 0.00 H +HETATM 1605 H2 HOH A 535 16.249 9.510 10.260 1.00 0.00 H +HETATM 1606 O HOH A 536 13.505 9.026 8.562 1.00 0.00 O +HETATM 1607 H1 HOH A 536 13.227 9.856 8.174 1.00 0.00 H +HETATM 1608 H2 HOH A 536 12.931 8.908 9.319 1.00 0.00 H +HETATM 1609 O HOH A 537 4.339 3.990 13.311 1.00 0.00 O +HETATM 1610 H1 HOH A 537 3.550 3.456 13.397 1.00 0.00 H +HETATM 1611 H2 HOH A 537 5.027 3.471 13.728 1.00 0.00 H +HETATM 1612 O HOH A 538 1.923 2.542 14.119 1.00 0.00 O +HETATM 1613 H1 HOH A 538 1.415 3.283 14.450 1.00 0.00 H +HETATM 1614 H2 HOH A 538 2.074 1.990 14.886 1.00 0.00 H +HETATM 1615 O HOH A 539 29.552 2.439 28.550 1.00 0.00 O +HETATM 1616 H1 HOH A 539 28.733 2.734 28.948 1.00 0.00 H +HETATM 1617 H2 HOH A 539 29.459 2.654 27.622 1.00 0.00 H +HETATM 1618 O HOH A 540 26.826 2.860 29.539 1.00 0.00 O +HETATM 1619 H1 HOH A 540 26.710 2.028 30.000 1.00 0.00 H +HETATM 1620 H2 HOH A 540 26.180 2.837 28.834 1.00 0.00 H +HETATM 1621 O HOH A 541 14.541 27.600 15.786 1.00 0.00 O +HETATM 1622 H1 HOH A 541 13.777 28.025 15.396 1.00 0.00 H +HETATM 1623 H2 HOH A 541 14.388 27.649 16.729 1.00 0.00 H +HETATM 1624 O HOH A 542 12.466 29.390 14.748 1.00 0.00 O +HETATM 1625 H1 HOH A 542 13.014 29.930 14.178 1.00 0.00 H +HETATM 1626 H2 HOH A 542 12.144 29.994 15.417 1.00 0.00 H +HETATM 1627 O HOH A 543 18.032 28.666 13.242 1.00 0.00 O +HETATM 1628 H1 HOH A 543 17.570 27.828 13.230 1.00 0.00 H +HETATM 1629 H2 HOH A 543 18.551 28.667 12.437 1.00 0.00 H +HETATM 1630 O HOH A 544 17.125 25.883 13.370 1.00 0.00 O +HETATM 1631 H1 HOH A 544 17.377 25.691 14.274 1.00 0.00 H +HETATM 1632 H2 HOH A 544 17.669 25.303 12.838 1.00 0.00 H +HETATM 1633 O HOH A 545 19.405 8.955 0.350 1.00 0.00 O +HETATM 1634 H1 HOH A 545 18.538 8.697 0.661 1.00 0.00 H +HETATM 1635 H2 HOH A 545 19.456 9.894 0.532 1.00 0.00 H +HETATM 1636 O HOH A 546 16.565 8.407 0.814 1.00 0.00 O +HETATM 1637 H1 HOH A 546 16.373 7.939 -0.000 1.00 0.00 H +HETATM 1638 H2 HOH A 546 16.032 9.201 0.768 1.00 0.00 H +HETATM 1639 O HOH A 547 4.960 19.274 21.490 1.00 0.00 O +HETATM 1640 H1 HOH A 547 4.607 18.754 20.769 1.00 0.00 H +HETATM 1641 H2 HOH A 547 4.188 19.634 21.928 1.00 0.00 H +HETATM 1642 O HOH A 548 3.802 18.192 19.026 1.00 0.00 O +HETATM 1643 H1 HOH A 548 4.403 18.591 18.396 1.00 0.00 H +HETATM 1644 H2 HOH A 548 2.951 18.581 18.827 1.00 0.00 H +HETATM 1645 O HOH A 549 10.578 29.122 26.330 1.00 0.00 O +HETATM 1646 H1 HOH A 549 10.013 28.370 26.505 1.00 0.00 H +HETATM 1647 H2 HOH A 549 10.913 28.970 25.446 1.00 0.00 H +HETATM 1648 O HOH A 550 9.343 26.540 26.955 1.00 0.00 O +HETATM 1649 H1 HOH A 550 9.748 26.389 27.810 1.00 0.00 H +HETATM 1650 H2 HOH A 550 9.678 25.837 26.401 1.00 0.00 H +HETATM 1651 O HOH A 551 25.595 25.278 29.408 1.00 0.00 O +HETATM 1652 H1 HOH A 551 25.300 25.545 28.538 1.00 0.00 H +HETATM 1653 H2 HOH A 551 24.970 25.684 30.009 1.00 0.00 H +HETATM 1654 O HOH A 552 24.940 26.600 26.877 1.00 0.00 O +HETATM 1655 H1 HOH A 552 25.823 26.868 26.621 1.00 0.00 H +HETATM 1656 H2 HOH A 552 24.467 27.421 27.011 1.00 0.00 H +HETATM 1657 O HOH A 553 20.360 15.761 19.335 1.00 0.00 O +HETATM 1658 H1 HOH A 553 19.586 15.198 19.339 1.00 0.00 H +HETATM 1659 H2 HOH A 553 20.273 16.295 20.124 1.00 0.00 H +HETATM 1660 O HOH A 554 17.716 14.510 19.163 1.00 0.00 O +HETATM 1661 H1 HOH A 554 17.520 14.713 18.248 1.00 0.00 H +HETATM 1662 H2 HOH A 554 17.058 14.989 19.665 1.00 0.00 H +HETATM 1663 O HOH A 555 8.151 15.666 7.622 1.00 0.00 O +HETATM 1664 H1 HOH A 555 7.438 16.305 7.634 1.00 0.00 H +HETATM 1665 H2 HOH A 555 7.711 14.816 7.610 1.00 0.00 H +HETATM 1666 O HOH A 556 5.929 17.482 8.215 1.00 0.00 O +HETATM 1667 H1 HOH A 556 6.328 17.967 8.938 1.00 0.00 H +HETATM 1668 H2 HOH A 556 5.186 17.025 8.611 1.00 0.00 H +HETATM 1669 O HOH A 557 29.564 0.850 6.168 1.00 0.00 O +HETATM 1670 H1 HOH A 557 28.836 1.194 6.685 1.00 0.00 H +HETATM 1671 H2 HOH A 557 29.945 1.621 5.746 1.00 0.00 H +HETATM 1672 O HOH A 558 27.062 1.930 7.245 1.00 0.00 O +HETATM 1673 H1 HOH A 558 26.461 1.266 6.905 1.00 0.00 H +HETATM 1674 H2 HOH A 558 26.802 2.740 6.807 1.00 0.00 H +HETATM 1675 O HOH A 559 28.605 29.840 25.135 1.00 0.00 O +HETATM 1676 H1 HOH A 559 28.169 29.015 25.347 1.00 0.00 H +HETATM 1677 H2 HOH A 559 28.543 29.907 24.182 1.00 0.00 H +HETATM 1678 O HOH A 560 27.759 27.074 25.599 1.00 0.00 O +HETATM 1679 H1 HOH A 560 28.485 26.793 26.158 1.00 0.00 H +HETATM 1680 H2 HOH A 560 27.838 26.536 24.812 1.00 0.00 H +HETATM 1681 O HOH A 561 10.082 10.888 4.195 1.00 0.00 O +HETATM 1682 H1 HOH A 561 10.712 11.219 4.835 1.00 0.00 H +HETATM 1683 H2 HOH A 561 10.514 11.008 3.349 1.00 0.00 H +HETATM 1684 O HOH A 562 11.826 12.421 5.982 1.00 0.00 O +HETATM 1685 H1 HOH A 562 11.156 12.947 6.420 1.00 0.00 H +HETATM 1686 H2 HOH A 562 12.360 13.056 5.506 1.00 0.00 H +HETATM 1687 O HOH A 563 6.391 26.908 11.949 1.00 0.00 O +HETATM 1688 H1 HOH A 563 5.701 26.778 11.298 1.00 0.00 H +HETATM 1689 H2 HOH A 563 5.925 26.981 12.781 1.00 0.00 H +HETATM 1690 O HOH A 564 4.196 27.078 10.016 1.00 0.00 O +HETATM 1691 H1 HOH A 564 4.559 27.755 9.444 1.00 0.00 H +HETATM 1692 H2 HOH A 564 3.413 27.477 10.394 1.00 0.00 H +HETATM 1693 O HOH A 565 13.734 25.683 19.308 1.00 0.00 O +HETATM 1694 H1 HOH A 565 14.393 26.223 18.874 1.00 0.00 H +HETATM 1695 H2 HOH A 565 14.081 25.540 20.189 1.00 0.00 H +HETATM 1696 O HOH A 566 16.045 26.843 17.931 1.00 0.00 O +HETATM 1697 H1 HOH A 566 16.052 26.276 17.159 1.00 0.00 H +HETATM 1698 H2 HOH A 566 16.867 26.649 18.381 1.00 0.00 H +HETATM 1699 O HOH A 567 14.852 26.745 13.127 1.00 0.00 O +HETATM 1700 H1 HOH A 567 14.969 26.051 13.776 1.00 0.00 H +HETATM 1701 H2 HOH A 567 14.981 27.557 13.617 1.00 0.00 H +HETATM 1702 O HOH A 568 14.679 24.766 15.280 1.00 0.00 O +HETATM 1703 H1 HOH A 568 13.874 24.325 15.007 1.00 0.00 H +HETATM 1704 H2 HOH A 568 14.461 25.167 16.121 1.00 0.00 H +HETATM 1705 O HOH A 569 8.715 1.641 7.234 1.00 0.00 O +HETATM 1706 H1 HOH A 569 9.389 0.968 7.331 1.00 0.00 H +HETATM 1707 H2 HOH A 569 8.580 1.711 6.289 1.00 0.00 H +HETATM 1708 O HOH A 570 11.139 -0.000 7.373 1.00 0.00 O +HETATM 1709 H1 HOH A 570 11.649 0.546 7.971 1.00 0.00 H +HETATM 1710 H2 HOH A 570 11.631 0.015 6.552 1.00 0.00 H +HETATM 1711 O HOH A 571 19.616 10.994 15.669 1.00 0.00 O +HETATM 1712 H1 HOH A 571 19.203 11.696 16.171 1.00 0.00 H +HETATM 1713 H2 HOH A 571 19.866 11.404 14.841 1.00 0.00 H +HETATM 1714 O HOH A 572 17.900 13.047 16.863 1.00 0.00 O +HETATM 1715 H1 HOH A 572 17.148 12.497 17.083 1.00 0.00 H +HETATM 1716 H2 HOH A 572 17.567 13.662 16.209 1.00 0.00 H +HETATM 1717 O HOH A 573 16.420 8.996 15.699 1.00 0.00 O +HETATM 1718 H1 HOH A 573 15.715 9.057 16.343 1.00 0.00 H +HETATM 1719 H2 HOH A 573 16.202 9.655 15.040 1.00 0.00 H +HETATM 1720 O HOH A 574 13.956 8.887 17.280 1.00 0.00 O +HETATM 1721 H1 HOH A 574 13.826 7.938 17.280 1.00 0.00 H +HETATM 1722 H2 HOH A 574 13.205 9.234 16.800 1.00 0.00 H +HETATM 1723 O HOH A 575 26.717 12.637 20.231 1.00 0.00 O +HETATM 1724 H1 HOH A 575 27.466 12.929 19.713 1.00 0.00 H +HETATM 1725 H2 HOH A 575 26.880 12.985 21.108 1.00 0.00 H +HETATM 1726 O HOH A 576 29.291 13.104 18.911 1.00 0.00 O +HETATM 1727 H1 HOH A 576 29.431 12.227 18.553 1.00 0.00 H +HETATM 1728 H2 HOH A 576 30.001 13.225 19.541 1.00 0.00 H +HETATM 1729 O HOH A 577 7.750 24.754 27.173 1.00 0.00 O +HETATM 1730 H1 HOH A 577 7.528 25.380 26.483 1.00 0.00 H +HETATM 1731 H2 HOH A 577 7.289 25.076 27.947 1.00 0.00 H +HETATM 1732 O HOH A 578 7.459 27.007 25.322 1.00 0.00 O +HETATM 1733 H1 HOH A 578 8.376 27.098 25.060 1.00 0.00 H +HETATM 1734 H2 HOH A 578 7.256 27.823 25.777 1.00 0.00 H +HETATM 1735 O HOH A 579 2.514 7.721 21.694 1.00 0.00 O +HETATM 1736 H1 HOH A 579 2.110 8.475 21.266 1.00 0.00 H +HETATM 1737 H2 HOH A 579 2.582 7.061 21.004 1.00 0.00 H +HETATM 1738 O HOH A 580 0.788 9.727 20.438 1.00 0.00 O +HETATM 1739 H1 HOH A 580 0.148 9.829 21.143 1.00 0.00 H +HETATM 1740 H2 HOH A 580 0.288 9.365 19.707 1.00 0.00 H +HETATM 1741 O HOH A 581 19.374 8.623 14.961 1.00 0.00 O +HETATM 1742 H1 HOH A 581 19.014 8.234 15.758 1.00 0.00 H +HETATM 1743 H2 HOH A 581 18.927 8.168 14.248 1.00 0.00 H +HETATM 1744 O HOH A 582 18.625 6.993 17.277 1.00 0.00 O +HETATM 1745 H1 HOH A 582 19.497 6.862 17.650 1.00 0.00 H +HETATM 1746 H2 HOH A 582 18.336 6.116 17.023 1.00 0.00 H +HETATM 1747 O HOH A 583 13.798 29.714 26.324 1.00 0.00 O +HETATM 1748 H1 HOH A 583 13.412 29.457 27.161 1.00 0.00 H +HETATM 1749 H2 HOH A 583 14.684 30.002 26.546 1.00 0.00 H +HETATM 1750 O HOH A 584 12.558 29.495 28.970 1.00 0.00 O +HETATM 1751 H1 HOH A 584 11.763 30.001 28.799 1.00 0.00 H +HETATM 1752 H2 HOH A 584 13.029 30.000 29.631 1.00 0.00 H +HETATM 1753 O HOH A 585 21.729 14.853 8.724 1.00 0.00 O +HETATM 1754 H1 HOH A 585 22.134 14.545 7.914 1.00 0.00 H +HETATM 1755 H2 HOH A 585 22.286 14.503 9.419 1.00 0.00 H +HETATM 1756 O HOH A 586 22.720 13.408 6.376 1.00 0.00 O +HETATM 1757 H1 HOH A 586 21.882 13.096 6.034 1.00 0.00 H +HETATM 1758 H2 HOH A 586 23.194 12.613 6.616 1.00 0.00 H +HETATM 1759 O HOH A 587 20.887 16.799 17.469 1.00 0.00 O +HETATM 1760 H1 HOH A 587 20.731 17.124 16.582 1.00 0.00 H +HETATM 1761 H2 HOH A 587 21.758 17.125 17.694 1.00 0.00 H +HETATM 1762 O HOH A 588 20.760 17.366 14.597 1.00 0.00 O +HETATM 1763 H1 HOH A 588 20.478 16.503 14.292 1.00 0.00 H +HETATM 1764 H2 HOH A 588 21.629 17.485 14.214 1.00 0.00 H +HETATM 1765 O HOH A 589 17.969 24.961 25.033 1.00 0.00 O +HETATM 1766 H1 HOH A 589 17.454 24.473 24.390 1.00 0.00 H +HETATM 1767 H2 HOH A 589 17.373 25.087 25.771 1.00 0.00 H +HETATM 1768 O HOH A 590 16.150 23.979 22.956 1.00 0.00 O +HETATM 1769 H1 HOH A 590 16.402 24.574 22.250 1.00 0.00 H +HETATM 1770 H2 HOH A 590 15.237 24.198 23.144 1.00 0.00 H +HETATM 1771 O HOH A 591 22.588 21.581 0.476 1.00 0.00 O +HETATM 1772 H1 HOH A 591 23.418 21.335 0.884 1.00 0.00 H +HETATM 1773 H2 HOH A 591 22.784 22.387 -0.001 1.00 0.00 H +HETATM 1774 O HOH A 592 25.002 21.244 2.103 1.00 0.00 O +HETATM 1775 H1 HOH A 592 24.585 21.110 2.954 1.00 0.00 H +HETATM 1776 H2 HOH A 592 25.489 22.062 2.198 1.00 0.00 H +HETATM 1777 O HOH A 593 28.331 29.731 4.100 1.00 0.00 O +HETATM 1778 H1 HOH A 593 28.477 28.926 3.603 1.00 0.00 H +HETATM 1779 H2 HOH A 593 27.585 29.533 4.666 1.00 0.00 H +HETATM 1780 O HOH A 594 28.324 27.442 2.272 1.00 0.00 O +HETATM 1781 H1 HOH A 594 28.367 27.919 1.443 1.00 0.00 H +HETATM 1782 H2 HOH A 594 27.476 26.999 2.252 1.00 0.00 H +HETATM 1783 O HOH A 595 4.388 8.859 12.020 1.00 0.00 O +HETATM 1784 H1 HOH A 595 4.285 7.920 12.175 1.00 0.00 H +HETATM 1785 H2 HOH A 595 4.435 8.941 11.067 1.00 0.00 H +HETATM 1786 O HOH A 596 4.639 5.963 12.385 1.00 0.00 O +HETATM 1787 H1 HOH A 596 5.333 5.960 13.044 1.00 0.00 H +HETATM 1788 H2 HOH A 596 5.028 5.536 11.622 1.00 0.00 H +HETATM 1789 O HOH A 597 1.522 20.651 15.121 1.00 0.00 O +HETATM 1790 H1 HOH A 597 1.699 21.199 14.357 1.00 0.00 H +HETATM 1791 H2 HOH A 597 0.679 20.962 15.451 1.00 0.00 H +HETATM 1792 O HOH A 598 2.209 22.728 13.173 1.00 0.00 O +HETATM 1793 H1 HOH A 598 3.101 22.914 13.468 1.00 0.00 H +HETATM 1794 H2 HOH A 598 1.728 23.540 13.328 1.00 0.00 H +HETATM 1795 O HOH A 599 -0.000 11.291 17.706 1.00 0.00 O +HETATM 1796 H1 HOH A 599 0.577 11.234 18.467 1.00 0.00 H +HETATM 1797 H2 HOH A 599 0.127 10.462 17.245 1.00 0.00 H +HETATM 1798 O HOH A 600 2.186 11.235 19.656 1.00 0.00 O +HETATM 1799 H1 HOH A 600 2.552 12.104 19.487 1.00 0.00 H +HETATM 1800 H2 HOH A 600 2.879 10.627 19.402 1.00 0.00 H +HETATM 1801 O HOH A 601 1.219 29.844 12.900 1.00 0.00 O +HETATM 1802 H1 HOH A 601 1.115 29.783 11.950 1.00 0.00 H +HETATM 1803 H2 HOH A 601 2.130 29.596 13.058 1.00 0.00 H +HETATM 1804 O HOH A 602 0.873 29.090 10.090 1.00 0.00 O +HETATM 1805 H1 HOH A 602 0.065 28.583 10.175 1.00 0.00 H +HETATM 1806 H2 HOH A 602 1.529 28.455 9.804 1.00 0.00 H +HETATM 1807 O HOH A 603 21.231 10.420 11.823 1.00 0.00 O +HETATM 1808 H1 HOH A 603 21.643 11.058 12.404 1.00 0.00 H +HETATM 1809 H2 HOH A 603 20.505 10.895 11.419 1.00 0.00 H +HETATM 1810 O HOH A 604 22.046 12.262 13.951 1.00 0.00 O +HETATM 1811 H1 HOH A 604 22.056 11.642 14.681 1.00 0.00 H +HETATM 1812 H2 HOH A 604 21.354 12.885 14.172 1.00 0.00 H +HETATM 1813 O HOH A 605 0.263 20.719 11.915 1.00 0.00 O +HETATM 1814 H1 HOH A 605 0.007 21.406 11.301 1.00 0.00 H +HETATM 1815 H2 HOH A 605 0.131 21.108 12.780 1.00 0.00 H +HETATM 1816 O HOH A 606 -0.006 23.050 10.161 1.00 0.00 O +HETATM 1817 H1 HOH A 606 0.792 22.935 9.644 1.00 0.00 H +HETATM 1818 H2 HOH A 606 0.126 23.872 10.631 1.00 0.00 H +HETATM 1819 O HOH A 607 18.401 26.846 0.488 1.00 0.00 O +HETATM 1820 H1 HOH A 607 17.624 27.200 0.920 1.00 0.00 H +HETATM 1821 H2 HOH A 607 19.109 26.982 1.118 1.00 0.00 H +HETATM 1822 O HOH A 608 16.241 28.441 1.661 1.00 0.00 O +HETATM 1823 H1 HOH A 608 15.994 28.943 0.884 1.00 0.00 H +HETATM 1824 H2 HOH A 608 16.570 29.095 2.278 1.00 0.00 H +HETATM 1825 O HOH A 609 2.918 21.393 6.664 1.00 0.00 O +HETATM 1826 H1 HOH A 609 2.925 21.032 5.778 1.00 0.00 H +HETATM 1827 H2 HOH A 609 2.146 21.007 7.077 1.00 0.00 H +HETATM 1828 O HOH A 610 2.522 20.673 3.852 1.00 0.00 O +HETATM 1829 H1 HOH A 610 2.653 21.538 3.462 1.00 0.00 H +HETATM 1830 H2 HOH A 610 1.610 20.457 3.661 1.00 0.00 H +HETATM 1831 O HOH A 611 4.239 6.274 24.152 1.00 0.00 O +HETATM 1832 H1 HOH A 611 4.456 7.069 24.639 1.00 0.00 H +HETATM 1833 H2 HOH A 611 5.086 5.890 23.928 1.00 0.00 H +HETATM 1834 O HOH A 612 5.018 8.927 25.121 1.00 0.00 O +HETATM 1835 H1 HOH A 612 4.416 9.455 24.596 1.00 0.00 H +HETATM 1836 H2 HOH A 612 5.890 9.180 24.816 1.00 0.00 H +HETATM 1837 O HOH A 613 4.051 18.452 2.267 1.00 0.00 O +HETATM 1838 H1 HOH A 613 4.562 19.075 1.750 1.00 0.00 H +HETATM 1839 H2 HOH A 613 4.421 18.509 3.147 1.00 0.00 H +HETATM 1840 O HOH A 614 6.018 19.945 0.691 1.00 0.00 O +HETATM 1841 H1 HOH A 614 6.163 19.303 -0.005 1.00 0.00 H +HETATM 1842 H2 HOH A 614 6.862 20.012 1.138 1.00 0.00 H +HETATM 1843 O HOH A 615 25.476 19.620 8.638 1.00 0.00 O +HETATM 1844 H1 HOH A 615 26.101 20.150 9.133 1.00 0.00 H +HETATM 1845 H2 HOH A 615 25.827 19.605 7.747 1.00 0.00 H +HETATM 1846 O HOH A 616 27.127 21.687 9.897 1.00 0.00 O +HETATM 1847 H1 HOH A 616 26.428 22.216 10.282 1.00 0.00 H +HETATM 1848 H2 HOH A 616 27.539 22.262 9.252 1.00 0.00 H +HETATM 1849 O HOH A 617 18.628 13.429 23.998 1.00 0.00 O +HETATM 1850 H1 HOH A 617 18.938 14.321 24.153 1.00 0.00 H +HETATM 1851 H2 HOH A 617 18.164 13.477 23.162 1.00 0.00 H +HETATM 1852 O HOH A 618 19.030 16.263 24.624 1.00 0.00 O +HETATM 1853 H1 HOH A 618 18.697 16.261 25.523 1.00 0.00 H +HETATM 1854 H2 HOH A 618 18.425 16.827 24.143 1.00 0.00 H +HETATM 1855 O HOH A 619 9.844 17.725 25.897 1.00 0.00 O +HETATM 1856 H1 HOH A 619 10.477 18.367 25.575 1.00 0.00 H +HETATM 1857 H2 HOH A 619 9.822 17.865 26.844 1.00 0.00 H +HETATM 1858 O HOH A 620 12.173 19.320 25.111 1.00 0.00 O +HETATM 1859 H1 HOH A 620 12.631 18.660 24.590 1.00 0.00 H +HETATM 1860 H2 HOH A 620 12.757 19.493 25.849 1.00 0.00 H +HETATM 1861 O HOH A 621 28.412 4.587 27.523 1.00 0.00 O +HETATM 1862 H1 HOH A 621 27.954 4.760 28.345 1.00 0.00 H +HETATM 1863 H2 HOH A 621 29.160 5.185 27.533 1.00 0.00 H +HETATM 1864 O HOH A 622 26.815 5.584 29.767 1.00 0.00 O +HETATM 1865 H1 HOH A 622 25.969 5.652 29.324 1.00 0.00 H +HETATM 1866 H2 HOH A 622 27.040 6.485 29.998 1.00 0.00 H +HETATM 1867 O HOH A 623 13.789 23.279 17.622 1.00 0.00 O +HETATM 1868 H1 HOH A 623 13.106 22.967 18.215 1.00 0.00 H +HETATM 1869 H2 HOH A 623 13.493 23.011 16.752 1.00 0.00 H +HETATM 1870 O HOH A 624 11.945 21.811 19.362 1.00 0.00 O +HETATM 1871 H1 HOH A 624 12.588 21.413 19.951 1.00 0.00 H +HETATM 1872 H2 HOH A 624 11.539 21.070 18.913 1.00 0.00 H +HETATM 1873 O HOH A 625 10.868 1.204 27.721 1.00 0.00 O +HETATM 1874 H1 HOH A 625 11.665 1.592 27.362 1.00 0.00 H +HETATM 1875 H2 HOH A 625 10.193 1.868 27.580 1.00 0.00 H +HETATM 1876 O HOH A 626 13.314 2.697 27.112 1.00 0.00 O +HETATM 1877 H1 HOH A 626 13.817 2.477 27.897 1.00 0.00 H +HETATM 1878 H2 HOH A 626 13.181 3.643 27.167 1.00 0.00 H +HETATM 1879 O HOH A 627 11.204 30.009 11.230 1.00 0.00 O +HETATM 1880 H1 HOH A 627 11.869 29.471 11.658 1.00 0.00 H +HETATM 1881 H2 HOH A 627 11.034 29.566 10.398 1.00 0.00 H +HETATM 1882 O HOH A 628 13.604 28.618 12.173 1.00 0.00 O +HETATM 1883 H1 HOH A 628 14.145 29.383 12.373 1.00 0.00 H +HETATM 1884 H2 HOH A 628 14.065 28.174 11.462 1.00 0.00 H +HETATM 1885 O HOH A 629 9.084 8.920 0.462 1.00 0.00 O +HETATM 1886 H1 HOH A 629 10.037 8.919 0.544 1.00 0.00 H +HETATM 1887 H2 HOH A 629 8.877 9.768 0.069 1.00 0.00 H +HETATM 1888 O HOH A 630 11.908 9.257 1.167 1.00 0.00 O +HETATM 1889 H1 HOH A 630 11.865 8.966 2.078 1.00 0.00 H +HETATM 1890 H2 HOH A 630 12.158 10.179 1.219 1.00 0.00 H +HETATM 1891 O HOH A 631 16.146 5.514 7.896 1.00 0.00 O +HETATM 1892 H1 HOH A 631 15.472 5.092 7.365 1.00 0.00 H +HETATM 1893 H2 HOH A 631 15.970 5.218 8.789 1.00 0.00 H +HETATM 1894 O HOH A 632 13.736 4.631 6.484 1.00 0.00 O +HETATM 1895 H1 HOH A 632 13.515 5.453 6.046 1.00 0.00 H +HETATM 1896 H2 HOH A 632 13.006 4.472 7.082 1.00 0.00 H +HETATM 1897 O HOH A 633 15.046 11.109 0.294 1.00 0.00 O +HETATM 1898 H1 HOH A 633 14.584 11.767 0.813 1.00 0.00 H +HETATM 1899 H2 HOH A 633 14.361 10.509 -0.000 1.00 0.00 H +HETATM 1900 O HOH A 634 13.624 12.715 2.289 1.00 0.00 O +HETATM 1901 H1 HOH A 634 14.251 12.640 3.009 1.00 0.00 H +HETATM 1902 H2 HOH A 634 12.835 12.277 2.608 1.00 0.00 H +HETATM 1903 O HOH A 635 10.418 14.009 28.380 1.00 0.00 O +HETATM 1904 H1 HOH A 635 10.799 14.289 27.548 1.00 0.00 H +HETATM 1905 H2 HOH A 635 9.888 14.754 28.664 1.00 0.00 H +HETATM 1906 O HOH A 636 11.946 15.168 26.165 1.00 0.00 O +HETATM 1907 H1 HOH A 636 12.822 14.889 26.432 1.00 0.00 H +HETATM 1908 H2 HOH A 636 11.973 16.124 26.207 1.00 0.00 H +HETATM 1909 O HOH A 637 12.589 26.143 12.286 1.00 0.00 O +HETATM 1910 H1 HOH A 637 12.235 26.960 12.636 1.00 0.00 H +HETATM 1911 H2 HOH A 637 12.309 26.132 11.370 1.00 0.00 H +HETATM 1912 O HOH A 638 11.006 28.357 13.371 1.00 0.00 O +HETATM 1913 H1 HOH A 638 10.644 27.912 14.139 1.00 0.00 H +HETATM 1914 H2 HOH A 638 10.246 28.557 12.826 1.00 0.00 H +HETATM 1915 O HOH A 639 20.970 25.897 7.532 1.00 0.00 O +HETATM 1916 H1 HOH A 639 21.179 26.582 8.167 1.00 0.00 H +HETATM 1917 H2 HOH A 639 20.022 25.959 7.414 1.00 0.00 H +HETATM 1918 O HOH A 640 21.399 27.622 9.862 1.00 0.00 O +HETATM 1919 H1 HOH A 640 21.922 27.020 10.393 1.00 0.00 H +HETATM 1920 H2 HOH A 640 20.596 27.753 10.365 1.00 0.00 H +HETATM 1921 O HOH A 641 16.368 10.385 4.719 1.00 0.00 O +HETATM 1922 H1 HOH A 641 16.390 9.542 5.171 1.00 0.00 H +HETATM 1923 H2 HOH A 641 15.636 10.311 4.106 1.00 0.00 H +HETATM 1924 O HOH A 642 16.683 7.614 5.618 1.00 0.00 O +HETATM 1925 H1 HOH A 642 17.626 7.523 5.476 1.00 0.00 H +HETATM 1926 H2 HOH A 642 16.285 6.991 5.010 1.00 0.00 H +HETATM 1927 O HOH A 643 4.670 15.590 17.241 1.00 0.00 O +HETATM 1928 H1 HOH A 643 4.424 14.671 17.143 1.00 0.00 H +HETATM 1929 H2 HOH A 643 5.142 15.801 16.436 1.00 0.00 H +HETATM 1930 O HOH A 644 4.469 12.672 17.075 1.00 0.00 O +HETATM 1931 H1 HOH A 644 4.793 12.455 17.949 1.00 0.00 H +HETATM 1932 H2 HOH A 644 5.116 12.300 16.477 1.00 0.00 H +HETATM 1933 O HOH A 645 17.516 1.060 29.999 1.00 0.00 O +HETATM 1934 H1 HOH A 645 18.324 1.474 29.698 1.00 0.00 H +HETATM 1935 H2 HOH A 645 17.017 0.894 29.199 1.00 0.00 H +HETATM 1936 O HOH A 646 19.662 2.797 29.020 1.00 0.00 O +HETATM 1937 H1 HOH A 646 19.586 3.499 29.667 1.00 0.00 H +HETATM 1938 H2 HOH A 646 19.439 3.211 28.186 1.00 0.00 H +HETATM 1939 O HOH A 647 0.453 9.772 26.263 1.00 0.00 O +HETATM 1940 H1 HOH A 647 1.406 9.680 26.236 1.00 0.00 H +HETATM 1941 H2 HOH A 647 0.267 10.092 27.146 1.00 0.00 H +HETATM 1942 O HOH A 648 3.274 9.009 26.483 1.00 0.00 O +HETATM 1943 H1 HOH A 648 3.214 8.127 26.115 1.00 0.00 H +HETATM 1944 H2 HOH A 648 3.540 8.874 27.392 1.00 0.00 H +HETATM 1945 O HOH A 649 13.207 21.705 8.727 1.00 0.00 O +HETATM 1946 H1 HOH A 649 12.454 21.328 9.182 1.00 0.00 H +HETATM 1947 H2 HOH A 649 12.912 21.810 7.822 1.00 0.00 H +HETATM 1948 O HOH A 650 11.067 20.060 9.867 1.00 0.00 O +HETATM 1949 H1 HOH A 650 11.607 19.380 10.271 1.00 0.00 H +HETATM 1950 H2 HOH A 650 10.566 19.601 9.192 1.00 0.00 H +HETATM 1951 O HOH A 651 18.296 20.137 5.429 1.00 0.00 O +HETATM 1952 H1 HOH A 651 18.233 19.897 6.353 1.00 0.00 H +HETATM 1953 H2 HOH A 651 18.329 21.094 5.431 1.00 0.00 H +HETATM 1954 O HOH A 652 17.550 19.556 8.202 1.00 0.00 O +HETATM 1955 H1 HOH A 652 16.822 18.958 8.033 1.00 0.00 H +HETATM 1956 H2 HOH A 652 17.149 20.311 8.633 1.00 0.00 H +HETATM 1957 O HOH A 653 29.233 7.251 24.103 1.00 0.00 O +HETATM 1958 H1 HOH A 653 29.140 6.783 23.273 1.00 0.00 H +HETATM 1959 H2 HOH A 653 28.448 7.794 24.163 1.00 0.00 H +HETATM 1960 O HOH A 654 29.108 6.320 21.328 1.00 0.00 O +HETATM 1961 H1 HOH A 654 30.001 6.542 21.060 1.00 0.00 H +HETATM 1962 H2 HOH A 654 28.548 6.875 20.786 1.00 0.00 H +HETATM 1963 O HOH A 655 8.263 19.706 24.387 1.00 0.00 O +HETATM 1964 H1 HOH A 655 7.781 18.884 24.472 1.00 0.00 H +HETATM 1965 H2 HOH A 655 9.152 19.441 24.149 1.00 0.00 H +HETATM 1966 O HOH A 656 7.059 17.148 25.154 1.00 0.00 O +HETATM 1967 H1 HOH A 656 6.692 17.408 25.999 1.00 0.00 H +HETATM 1968 H2 HOH A 656 7.719 16.489 25.369 1.00 0.00 H +HETATM 1969 O HOH A 657 19.949 20.916 22.727 1.00 0.00 O +HETATM 1970 H1 HOH A 657 18.993 20.868 22.715 1.00 0.00 H +HETATM 1971 H2 HOH A 657 20.180 20.881 23.655 1.00 0.00 H +HETATM 1972 O HOH A 658 17.050 21.325 22.846 1.00 0.00 O +HETATM 1973 H1 HOH A 658 16.985 22.071 22.248 1.00 0.00 H +HETATM 1974 H2 HOH A 658 16.770 21.670 23.694 1.00 0.00 H +HETATM 1975 O HOH A 659 29.300 14.702 22.447 1.00 0.00 O +HETATM 1976 H1 HOH A 659 28.729 15.156 21.828 1.00 0.00 H +HETATM 1977 H2 HOH A 659 30.002 14.339 21.906 1.00 0.00 H +HETATM 1978 O HOH A 660 27.365 15.564 20.423 1.00 0.00 O +HETATM 1979 H1 HOH A 660 26.581 15.150 20.787 1.00 0.00 H +HETATM 1980 H2 HOH A 660 27.502 15.125 19.584 1.00 0.00 H +HETATM 1981 O HOH A 661 13.214 5.799 16.143 1.00 0.00 O +HETATM 1982 H1 HOH A 661 13.782 6.059 15.417 1.00 0.00 H +HETATM 1983 H2 HOH A 661 12.562 6.498 16.200 1.00 0.00 H +HETATM 1984 O HOH A 662 15.179 6.962 14.306 1.00 0.00 O +HETATM 1985 H1 HOH A 662 15.970 6.804 14.822 1.00 0.00 H +HETATM 1986 H2 HOH A 662 15.107 7.915 14.258 1.00 0.00 H +HETATM 1987 O HOH A 663 22.403 4.191 7.593 1.00 0.00 O +HETATM 1988 H1 HOH A 663 22.742 3.421 7.137 1.00 0.00 H +HETATM 1989 H2 HOH A 663 22.715 4.093 8.493 1.00 0.00 H +HETATM 1990 O HOH A 664 23.009 1.558 6.459 1.00 0.00 O +HETATM 1991 H1 HOH A 664 22.154 1.367 6.072 1.00 0.00 H +HETATM 1992 H2 HOH A 664 23.121 0.891 7.137 1.00 0.00 H +HETATM 1993 O HOH A 665 15.414 20.191 17.237 1.00 0.00 O +HETATM 1994 H1 HOH A 665 14.613 19.824 16.864 1.00 0.00 H +HETATM 1995 H2 HOH A 665 15.261 20.193 18.182 1.00 0.00 H +HETATM 1996 O HOH A 666 12.742 19.589 16.198 1.00 0.00 O +HETATM 1997 H1 HOH A 666 12.674 20.295 15.554 1.00 0.00 H +HETATM 1998 H2 HOH A 666 12.055 19.778 16.837 1.00 0.00 H +HETATM 1999 O HOH A 667 20.864 25.571 17.399 1.00 0.00 O +HETATM 2000 H1 HOH A 667 21.025 25.211 18.271 1.00 0.00 H +HETATM 2001 H2 HOH A 667 21.536 26.244 17.289 1.00 0.00 H +HETATM 2002 O HOH A 668 21.099 24.950 20.252 1.00 0.00 O +HETATM 2003 H1 HOH A 668 20.175 25.025 20.493 1.00 0.00 H +HETATM 2004 H2 HOH A 668 21.533 25.650 20.739 1.00 0.00 H +HETATM 2005 O HOH A 669 9.580 9.778 17.176 1.00 0.00 O +HETATM 2006 H1 HOH A 669 9.059 10.451 17.614 1.00 0.00 H +HETATM 2007 H2 HOH A 669 9.581 10.037 16.255 1.00 0.00 H +HETATM 2008 O HOH A 670 7.537 11.555 18.296 1.00 0.00 O +HETATM 2009 H1 HOH A 670 7.013 10.900 18.758 1.00 0.00 H +HETATM 2010 H2 HOH A 670 6.952 11.901 17.622 1.00 0.00 H +HETATM 2011 O HOH A 671 10.360 7.237 3.821 1.00 0.00 O +HETATM 2012 H1 HOH A 671 11.253 7.378 3.507 1.00 0.00 H +HETATM 2013 H2 HOH A 671 10.402 7.424 4.759 1.00 0.00 H +HETATM 2014 O HOH A 672 13.198 7.153 3.098 1.00 0.00 O +HETATM 2015 H1 HOH A 672 13.202 6.319 2.628 1.00 0.00 H +HETATM 2016 H2 HOH A 672 13.759 7.006 3.858 1.00 0.00 H +HETATM 2017 O HOH A 673 7.281 10.907 11.861 1.00 0.00 O +HETATM 2018 H1 HOH A 673 7.680 11.131 12.701 1.00 0.00 H +HETATM 2019 H2 HOH A 673 7.156 11.749 11.422 1.00 0.00 H +HETATM 2020 O HOH A 674 7.967 11.745 14.583 1.00 0.00 O +HETATM 2021 H1 HOH A 674 7.348 11.195 15.064 1.00 0.00 H +HETATM 2022 H2 HOH A 674 7.686 12.641 14.765 1.00 0.00 H +HETATM 2023 O HOH A 675 15.191 3.925 26.054 1.00 0.00 O +HETATM 2024 H1 HOH A 675 15.192 3.071 25.622 1.00 0.00 H +HETATM 2025 H2 HOH A 675 15.371 3.730 26.974 1.00 0.00 H +HETATM 2026 O HOH A 676 14.672 1.255 24.965 1.00 0.00 O +HETATM 2027 H1 HOH A 676 13.845 1.440 24.518 1.00 0.00 H +HETATM 2028 H2 HOH A 676 14.442 0.626 25.648 1.00 0.00 H +HETATM 2029 O HOH A 677 19.183 0.551 9.667 1.00 0.00 O +HETATM 2030 H1 HOH A 677 18.548 1.126 10.093 1.00 0.00 H +HETATM 2031 H2 HOH A 677 19.439 1.021 8.873 1.00 0.00 H +HETATM 2032 O HOH A 678 16.875 2.113 10.572 1.00 0.00 O +HETATM 2033 H1 HOH A 678 16.255 1.394 10.698 1.00 0.00 H +HETATM 2034 H2 HOH A 678 16.497 2.638 9.867 1.00 0.00 H +HETATM 2035 O HOH A 679 13.369 15.380 19.779 1.00 0.00 O +HETATM 2036 H1 HOH A 679 13.635 14.525 20.117 1.00 0.00 H +HETATM 2037 H2 HOH A 679 12.413 15.343 19.758 1.00 0.00 H +HETATM 2038 O HOH A 680 14.065 12.578 20.280 1.00 0.00 O +HETATM 2039 H1 HOH A 680 14.709 12.462 19.581 1.00 0.00 H +HETATM 2040 H2 HOH A 680 13.351 11.983 20.054 1.00 0.00 H +HETATM 2041 O HOH A 681 13.454 17.285 18.264 1.00 0.00 O +HETATM 2042 H1 HOH A 681 12.600 17.392 17.847 1.00 0.00 H +HETATM 2043 H2 HOH A 681 13.999 17.970 17.876 1.00 0.00 H +HETATM 2044 O HOH A 682 11.088 17.350 16.538 1.00 0.00 O +HETATM 2045 H1 HOH A 682 11.027 16.415 16.340 1.00 0.00 H +HETATM 2046 H2 HOH A 682 11.268 17.765 15.695 1.00 0.00 H +HETATM 2047 O HOH A 683 11.058 13.553 2.858 1.00 0.00 O +HETATM 2048 H1 HOH A 683 10.691 12.907 2.254 1.00 0.00 H +HETATM 2049 H2 HOH A 683 11.109 13.097 3.697 1.00 0.00 H +HETATM 2050 O HOH A 684 9.435 11.705 1.266 1.00 0.00 O +HETATM 2051 H1 HOH A 684 8.789 12.330 0.934 1.00 0.00 H +HETATM 2052 H2 HOH A 684 8.931 11.105 1.815 1.00 0.00 H +HETATM 2053 O HOH A 685 16.110 16.784 13.278 1.00 0.00 O +HETATM 2054 H1 HOH A 685 16.843 17.031 12.714 1.00 0.00 H +HETATM 2055 H2 HOH A 685 16.186 17.360 14.038 1.00 0.00 H +HETATM 2056 O HOH A 686 18.669 17.233 11.924 1.00 0.00 O +HETATM 2057 H1 HOH A 686 18.932 16.320 11.806 1.00 0.00 H +HETATM 2058 H2 HOH A 686 19.328 17.600 12.513 1.00 0.00 H +HETATM 2059 O HOH A 687 16.094 29.794 11.440 1.00 0.00 O +HETATM 2060 H1 HOH A 687 16.033 29.881 10.489 1.00 0.00 H +HETATM 2061 H2 HOH A 687 17.003 30.013 11.644 1.00 0.00 H +HETATM 2062 O HOH A 688 16.175 29.550 8.521 1.00 0.00 O +HETATM 2063 H1 HOH A 688 15.743 28.699 8.435 1.00 0.00 H +HETATM 2064 H2 HOH A 688 17.063 29.404 8.196 1.00 0.00 H +HETATM 2065 O HOH A 689 19.637 29.646 15.071 1.00 0.00 O +HETATM 2066 H1 HOH A 689 18.837 29.312 15.477 1.00 0.00 H +HETATM 2067 H2 HOH A 689 19.336 30.098 14.282 1.00 0.00 H +HETATM 2068 O HOH A 690 17.219 28.218 15.905 1.00 0.00 O +HETATM 2069 H1 HOH A 690 17.598 27.345 16.017 1.00 0.00 H +HETATM 2070 H2 HOH A 690 16.593 28.119 15.188 1.00 0.00 H +HETATM 2071 O HOH A 691 19.259 27.222 20.312 1.00 0.00 O +HETATM 2072 H1 HOH A 691 18.716 27.772 19.747 1.00 0.00 H +HETATM 2073 H2 HOH A 691 19.577 27.816 20.992 1.00 0.00 H +HETATM 2074 O HOH A 692 18.102 29.091 18.375 1.00 0.00 O +HETATM 2075 H1 HOH A 692 18.530 28.764 17.584 1.00 0.00 H +HETATM 2076 H2 HOH A 692 18.441 29.979 18.485 1.00 0.00 H +HETATM 2077 O HOH A 693 19.978 26.373 12.672 1.00 0.00 O +HETATM 2078 H1 HOH A 693 20.675 26.980 12.423 1.00 0.00 H +HETATM 2079 H2 HOH A 693 19.547 26.795 13.416 1.00 0.00 H +HETATM 2080 O HOH A 694 22.387 28.013 12.366 1.00 0.00 O +HETATM 2081 H1 HOH A 694 23.037 27.311 12.339 1.00 0.00 H +HETATM 2082 H2 HOH A 694 22.592 28.504 13.161 1.00 0.00 H +HETATM 2083 O HOH A 695 23.194 20.281 13.035 1.00 0.00 O +HETATM 2084 H1 HOH A 695 23.849 19.678 12.684 1.00 0.00 H +HETATM 2085 H2 HOH A 695 22.433 19.730 13.217 1.00 0.00 H +HETATM 2086 O HOH A 696 24.888 18.468 11.476 1.00 0.00 O +HETATM 2087 H1 HOH A 696 25.076 19.046 10.736 1.00 0.00 H +HETATM 2088 H2 HOH A 696 24.388 17.745 11.098 1.00 0.00 H +HETATM 2089 O HOH A 697 22.394 11.806 27.471 1.00 0.00 O +HETATM 2090 H1 HOH A 697 21.727 11.586 26.822 1.00 0.00 H +HETATM 2091 H2 HOH A 697 22.068 11.430 28.288 1.00 0.00 H +HETATM 2092 O HOH A 698 20.055 11.566 25.723 1.00 0.00 O +HETATM 2093 H1 HOH A 698 20.026 12.465 25.397 1.00 0.00 H +HETATM 2094 H2 HOH A 698 19.244 11.462 26.220 1.00 0.00 H +HETATM 2095 O HOH A 699 17.924 1.072 12.256 1.00 0.00 O +HETATM 2096 H1 HOH A 699 18.161 1.938 12.586 1.00 0.00 H +HETATM 2097 H2 HOH A 699 17.083 0.879 12.671 1.00 0.00 H +HETATM 2098 O HOH A 700 18.798 3.439 13.744 1.00 0.00 O +HETATM 2099 H1 HOH A 700 19.683 3.151 13.967 1.00 0.00 H +HETATM 2100 H2 HOH A 700 18.350 3.521 14.586 1.00 0.00 H +HETATM 2101 O HOH A 701 6.654 29.998 23.836 1.00 0.00 O +HETATM 2102 H1 HOH A 701 6.834 29.197 23.344 1.00 0.00 H +HETATM 2103 H2 HOH A 701 6.868 29.778 24.742 1.00 0.00 H +HETATM 2104 O HOH A 702 6.705 27.367 22.549 1.00 0.00 O +HETATM 2105 H1 HOH A 702 5.859 27.409 22.101 1.00 0.00 H +HETATM 2106 H2 HOH A 702 6.608 26.655 23.181 1.00 0.00 H +HETATM 2107 O HOH A 703 25.674 21.642 0.046 1.00 0.00 O +HETATM 2108 H1 HOH A 703 25.908 20.715 -0.002 1.00 0.00 H +HETATM 2109 H2 HOH A 703 26.511 22.104 -0.000 1.00 0.00 H +HETATM 2110 O HOH A 704 26.539 18.872 0.450 1.00 0.00 O +HETATM 2111 H1 HOH A 704 25.988 18.657 1.203 1.00 0.00 H +HETATM 2112 H2 HOH A 704 27.435 18.820 0.784 1.00 0.00 H +HETATM 2113 O HOH A 705 15.571 29.682 17.538 1.00 0.00 O +HETATM 2114 H1 HOH A 705 14.656 29.557 17.790 1.00 0.00 H +HETATM 2115 H2 HOH A 705 15.533 29.949 16.620 1.00 0.00 H +HETATM 2116 O HOH A 706 12.818 28.802 18.022 1.00 0.00 O +HETATM 2117 H1 HOH A 706 13.006 27.950 18.415 1.00 0.00 H +HETATM 2118 H2 HOH A 706 12.357 28.598 17.208 1.00 0.00 H +HETATM 2119 O HOH A 707 20.602 9.274 3.626 1.00 0.00 O +HETATM 2120 H1 HOH A 707 20.191 10.020 4.062 1.00 0.00 H +HETATM 2121 H2 HOH A 707 20.441 9.422 2.694 1.00 0.00 H +HETATM 2122 O HOH A 708 18.854 11.275 4.861 1.00 0.00 O +HETATM 2123 H1 HOH A 708 18.404 10.707 5.488 1.00 0.00 H +HETATM 2124 H2 HOH A 708 18.166 11.569 4.265 1.00 0.00 H +HETATM 2125 O HOH A 709 3.247 3.543 3.330 1.00 0.00 O +HETATM 2126 H1 HOH A 709 3.240 4.058 4.137 1.00 0.00 H +HETATM 2127 H2 HOH A 709 3.539 4.156 2.656 1.00 0.00 H +HETATM 2128 O HOH A 710 2.735 5.335 5.591 1.00 0.00 O +HETATM 2129 H1 HOH A 710 1.856 5.033 5.819 1.00 0.00 H +HETATM 2130 H2 HOH A 710 2.615 6.242 5.312 1.00 0.00 H +HETATM 2131 O HOH A 711 26.192 28.444 29.080 1.00 0.00 O +HETATM 2132 H1 HOH A 711 25.404 27.920 28.937 1.00 0.00 H +HETATM 2133 H2 HOH A 711 26.496 28.191 29.952 1.00 0.00 H +HETATM 2134 O HOH A 712 23.530 27.225 28.992 1.00 0.00 O +HETATM 2135 H1 HOH A 712 23.030 27.990 28.704 1.00 0.00 H +HETATM 2136 H2 HOH A 712 23.193 27.032 29.867 1.00 0.00 H +HETATM 2137 O HOH A 713 8.487 6.772 27.181 1.00 0.00 O +HETATM 2138 H1 HOH A 713 9.015 6.155 26.675 1.00 0.00 H +HETATM 2139 H2 HOH A 713 8.758 6.632 28.089 1.00 0.00 H +HETATM 2140 O HOH A 714 9.729 4.491 25.826 1.00 0.00 O +HETATM 2141 H1 HOH A 714 8.963 4.171 25.348 1.00 0.00 H +HETATM 2142 H2 HOH A 714 9.947 3.785 26.434 1.00 0.00 H +HETATM 2143 O HOH A 715 3.754 25.215 11.097 1.00 0.00 O +HETATM 2144 H1 HOH A 715 3.911 24.966 12.008 1.00 0.00 H +HETATM 2145 H2 HOH A 715 4.572 25.006 10.646 1.00 0.00 H +HETATM 2146 O HOH A 716 4.533 24.945 13.909 1.00 0.00 O +HETATM 2147 H1 HOH A 716 4.195 25.780 14.233 1.00 0.00 H +HETATM 2148 H2 HOH A 716 5.480 25.004 14.027 1.00 0.00 H +HETATM 2149 O HOH A 717 2.141 19.473 21.139 1.00 0.00 O +HETATM 2150 H1 HOH A 717 2.209 18.519 21.145 1.00 0.00 H +HETATM 2151 H2 HOH A 717 1.736 19.679 20.296 1.00 0.00 H +HETATM 2152 O HOH A 718 2.799 16.637 20.810 1.00 0.00 O +HETATM 2153 H1 HOH A 718 3.716 16.669 21.084 1.00 0.00 H +HETATM 2154 H2 HOH A 718 2.831 16.379 19.889 1.00 0.00 H +HETATM 2155 O HOH A 719 29.317 5.764 18.756 1.00 0.00 O +HETATM 2156 H1 HOH A 719 29.022 6.643 18.518 1.00 0.00 H +HETATM 2157 H2 HOH A 719 30.000 5.558 18.117 1.00 0.00 H +HETATM 2158 O HOH A 720 28.128 8.182 17.606 1.00 0.00 O +HETATM 2159 H1 HOH A 720 27.208 7.921 17.640 1.00 0.00 H +HETATM 2160 H2 HOH A 720 28.321 8.270 16.673 1.00 0.00 H +HETATM 2161 O HOH A 721 0.737 5.094 12.464 1.00 0.00 O +HETATM 2162 H1 HOH A 721 0.917 4.564 11.688 1.00 0.00 H +HETATM 2163 H2 HOH A 721 0.000 4.656 12.889 1.00 0.00 H +HETATM 2164 O HOH A 722 0.828 3.735 9.870 1.00 0.00 O +HETATM 2165 H1 HOH A 722 0.851 4.507 9.303 1.00 0.00 H +HETATM 2166 H2 HOH A 722 -0.000 3.305 9.660 1.00 0.00 H +HETATM 2167 O HOH A 723 5.864 10.081 27.483 1.00 0.00 O +HETATM 2168 H1 HOH A 723 5.967 9.136 27.599 1.00 0.00 H +HETATM 2169 H2 HOH A 723 6.050 10.451 28.346 1.00 0.00 H +HETATM 2170 O HOH A 724 5.659 7.221 28.088 1.00 0.00 O +HETATM 2171 H1 HOH A 724 4.824 7.042 27.653 1.00 0.00 H +HETATM 2172 H2 HOH A 724 5.488 7.061 29.016 1.00 0.00 H +HETATM 2173 O HOH A 725 23.927 22.231 11.608 1.00 0.00 O +HETATM 2174 H1 HOH A 725 23.020 22.538 11.587 1.00 0.00 H +HETATM 2175 H2 HOH A 725 24.367 22.733 10.922 1.00 0.00 H +HETATM 2176 O HOH A 726 21.109 22.832 11.077 1.00 0.00 O +HETATM 2177 H1 HOH A 726 20.768 21.937 11.073 1.00 0.00 H +HETATM 2178 H2 HOH A 726 20.970 23.148 10.185 1.00 0.00 H +HETATM 2179 O HOH A 727 14.533 8.753 30.000 1.00 0.00 O +HETATM 2180 H1 HOH A 727 13.649 8.772 29.634 1.00 0.00 H +HETATM 2181 H2 HOH A 727 15.108 8.897 29.248 1.00 0.00 H +HETATM 2182 O HOH A 728 11.951 8.278 28.698 1.00 0.00 O +HETATM 2183 H1 HOH A 728 11.708 7.469 29.151 1.00 0.00 H +HETATM 2184 H2 HOH A 728 12.052 8.022 27.782 1.00 0.00 H +HETATM 2185 O HOH A 729 22.201 8.331 9.280 1.00 0.00 O +HETATM 2186 H1 HOH A 729 22.498 9.073 8.754 1.00 0.00 H +HETATM 2187 H2 HOH A 729 21.728 7.773 8.663 1.00 0.00 H +HETATM 2188 O HOH A 730 22.564 10.782 7.717 1.00 0.00 O +HETATM 2189 H1 HOH A 730 22.240 11.413 8.361 1.00 0.00 H +HETATM 2190 H2 HOH A 730 21.946 10.840 6.989 1.00 0.00 H +HETATM 2191 O HOH A 731 25.079 26.819 24.323 1.00 0.00 O +HETATM 2192 H1 HOH A 731 25.151 25.958 24.735 1.00 0.00 H +HETATM 2193 H2 HOH A 731 25.475 26.706 23.459 1.00 0.00 H +HETATM 2194 O HOH A 732 25.851 24.332 25.666 1.00 0.00 O +HETATM 2195 H1 HOH A 732 26.209 24.708 26.471 1.00 0.00 H +HETATM 2196 H2 HOH A 732 26.598 23.911 25.242 1.00 0.00 H +HETATM 2197 O HOH A 733 9.796 14.663 5.924 1.00 0.00 O +HETATM 2198 H1 HOH A 733 9.212 13.923 6.088 1.00 0.00 H +HETATM 2199 H2 HOH A 733 10.104 14.533 5.027 1.00 0.00 H +HETATM 2200 O HOH A 734 8.498 12.098 6.491 1.00 0.00 O +HETATM 2201 H1 HOH A 734 8.920 11.905 7.329 1.00 0.00 H +HETATM 2202 H2 HOH A 734 8.798 11.405 5.904 1.00 0.00 H +HETATM 2203 O HOH A 735 26.792 13.589 0.208 1.00 0.00 O +HETATM 2204 H1 HOH A 735 27.671 13.361 0.510 1.00 0.00 H +HETATM 2205 H2 HOH A 735 26.383 12.749 0.000 1.00 0.00 H +HETATM 2206 O HOH A 736 29.596 12.820 0.571 1.00 0.00 O +HETATM 2207 H1 HOH A 736 30.000 13.474 -0.000 1.00 0.00 H +HETATM 2208 H2 HOH A 736 29.795 11.980 0.156 1.00 0.00 H +HETATM 2209 O HOH A 737 23.153 14.445 15.144 1.00 0.00 O +HETATM 2210 H1 HOH A 737 22.956 14.600 14.221 1.00 0.00 H +HETATM 2211 H2 HOH A 737 22.298 14.315 15.554 1.00 0.00 H +HETATM 2212 O HOH A 738 22.402 15.448 12.495 1.00 0.00 O +HETATM 2213 H1 HOH A 738 22.968 16.220 12.467 1.00 0.00 H +HETATM 2214 H2 HOH A 738 21.512 15.799 12.482 1.00 0.00 H +HETATM 2215 O HOH A 739 6.749 0.593 22.917 1.00 0.00 O +HETATM 2216 H1 HOH A 739 7.497 0.926 22.422 1.00 0.00 H +HETATM 2217 H2 HOH A 739 6.049 0.513 22.269 1.00 0.00 H +HETATM 2218 O HOH A 740 8.766 2.118 21.437 1.00 0.00 O +HETATM 2219 H1 HOH A 740 8.938 2.799 22.088 1.00 0.00 H +HETATM 2220 H2 HOH A 740 8.389 2.585 20.692 1.00 0.00 H +HETATM 2221 O HOH A 741 18.417 4.843 21.408 1.00 0.00 O +HETATM 2222 H1 HOH A 741 18.105 5.521 20.809 1.00 0.00 H +HETATM 2223 H2 HOH A 741 17.947 5.009 22.225 1.00 0.00 H +HETATM 2224 O HOH A 742 17.820 7.264 19.870 1.00 0.00 O +HETATM 2225 H1 HOH A 742 18.712 7.491 19.606 1.00 0.00 H +HETATM 2226 H2 HOH A 742 17.541 7.987 20.431 1.00 0.00 H +HETATM 2227 O HOH A 743 19.962 18.276 22.640 1.00 0.00 O +HETATM 2228 H1 HOH A 743 19.155 18.687 22.948 1.00 0.00 H +HETATM 2229 H2 HOH A 743 19.713 17.372 22.445 1.00 0.00 H +HETATM 2230 O HOH A 744 17.601 19.253 24.073 1.00 0.00 O +HETATM 2231 H1 HOH A 744 18.041 19.627 24.837 1.00 0.00 H +HETATM 2232 H2 HOH A 744 17.071 18.538 24.424 1.00 0.00 H +HETATM 2233 O HOH A 745 2.015 27.509 27.170 1.00 0.00 O +HETATM 2234 H1 HOH A 745 2.907 27.838 27.276 1.00 0.00 H +HETATM 2235 H2 HOH A 745 1.517 27.937 27.867 1.00 0.00 H +HETATM 2236 O HOH A 746 4.773 28.139 27.930 1.00 0.00 O +HETATM 2237 H1 HOH A 746 5.142 27.257 27.880 1.00 0.00 H +HETATM 2238 H2 HOH A 746 4.846 28.380 28.854 1.00 0.00 H +HETATM 2239 O HOH A 747 2.765 6.065 17.207 1.00 0.00 O +HETATM 2240 H1 HOH A 747 3.506 5.701 17.691 1.00 0.00 H +HETATM 2241 H2 HOH A 747 2.244 5.302 16.956 1.00 0.00 H +HETATM 2242 O HOH A 748 5.235 4.816 18.167 1.00 0.00 O +HETATM 2243 H1 HOH A 748 5.864 5.334 17.663 1.00 0.00 H +HETATM 2244 H2 HOH A 748 5.339 3.923 17.837 1.00 0.00 H +HETATM 2245 O HOH A 749 15.220 19.437 3.729 1.00 0.00 O +HETATM 2246 H1 HOH A 749 15.378 18.887 4.496 1.00 0.00 H +HETATM 2247 H2 HOH A 749 15.328 20.333 4.050 1.00 0.00 H +HETATM 2248 O HOH A 750 15.171 17.907 6.228 1.00 0.00 O +HETATM 2249 H1 HOH A 750 14.378 17.394 6.067 1.00 0.00 H +HETATM 2250 H2 HOH A 750 14.956 18.456 6.982 1.00 0.00 H +HETATM 2251 O HOH A 751 17.503 1.113 7.831 1.00 0.00 O +HETATM 2252 H1 HOH A 751 16.549 1.179 7.863 1.00 0.00 H +HETATM 2253 H2 HOH A 751 17.673 0.335 7.301 1.00 0.00 H +HETATM 2254 O HOH A 752 14.623 0.892 8.318 1.00 0.00 O +HETATM 2255 H1 HOH A 752 14.627 1.011 9.269 1.00 0.00 H +HETATM 2256 H2 HOH A 752 14.303 -0.000 8.188 1.00 0.00 H +HETATM 2257 O HOH A 753 4.312 5.567 21.331 1.00 0.00 O +HETATM 2258 H1 HOH A 753 4.867 6.290 21.623 1.00 0.00 H +HETATM 2259 H2 HOH A 753 4.039 5.132 22.138 1.00 0.00 H +HETATM 2260 O HOH A 754 6.407 7.371 22.302 1.00 0.00 O +HETATM 2261 H1 HOH A 754 7.094 7.145 21.675 1.00 0.00 H +HETATM 2262 H2 HOH A 754 6.753 7.097 23.151 1.00 0.00 H +HETATM 2263 O HOH A 755 25.600 6.272 22.684 1.00 0.00 O +HETATM 2264 H1 HOH A 755 25.721 7.149 22.322 1.00 0.00 H +HETATM 2265 H2 HOH A 755 26.241 5.731 22.223 1.00 0.00 H +HETATM 2266 O HOH A 756 25.676 8.752 21.126 1.00 0.00 O +HETATM 2267 H1 HOH A 756 24.735 8.861 20.983 1.00 0.00 H +HETATM 2268 H2 HOH A 756 26.040 8.617 20.251 1.00 0.00 H +HETATM 2269 O HOH A 757 2.923 8.050 9.452 1.00 0.00 O +HETATM 2270 H1 HOH A 757 2.537 8.763 9.960 1.00 0.00 H +HETATM 2271 H2 HOH A 757 3.591 8.474 8.913 1.00 0.00 H +HETATM 2272 O HOH A 758 1.461 10.354 10.519 1.00 0.00 O +HETATM 2273 H1 HOH A 758 0.572 10.074 10.302 1.00 0.00 H +HETATM 2274 H2 HOH A 758 1.601 11.143 9.996 1.00 0.00 H +HETATM 2275 O HOH A 759 4.198 2.732 22.326 1.00 0.00 O +HETATM 2276 H1 HOH A 759 4.277 2.565 21.387 1.00 0.00 H +HETATM 2277 H2 HOH A 759 5.067 2.539 22.678 1.00 0.00 H +HETATM 2278 O HOH A 760 4.403 1.665 19.605 1.00 0.00 O +HETATM 2279 H1 HOH A 760 3.603 1.138 19.595 1.00 0.00 H +HETATM 2280 H2 HOH A 760 5.113 1.029 19.520 1.00 0.00 H +HETATM 2281 O HOH A 761 13.478 26.932 6.797 1.00 0.00 O +HETATM 2282 H1 HOH A 761 14.099 26.713 6.102 1.00 0.00 H +HETATM 2283 H2 HOH A 761 13.989 26.868 7.604 1.00 0.00 H +HETATM 2284 O HOH A 762 15.293 25.719 4.842 1.00 0.00 O +HETATM 2285 H1 HOH A 762 14.681 25.101 4.441 1.00 0.00 H +HETATM 2286 H2 HOH A 762 15.955 25.169 5.259 1.00 0.00 H +HETATM 2287 O HOH A 763 0.434 27.623 7.542 1.00 0.00 O +HETATM 2288 H1 HOH A 763 0.216 26.727 7.799 1.00 0.00 H +HETATM 2289 H2 HOH A 763 -0.001 27.745 6.699 1.00 0.00 H +HETATM 2290 O HOH A 764 0.168 24.733 7.943 1.00 0.00 O +HETATM 2291 H1 HOH A 764 1.082 24.531 8.150 1.00 0.00 H +HETATM 2292 H2 HOH A 764 -0.002 24.270 7.123 1.00 0.00 H +HETATM 2293 O HOH A 765 23.452 14.724 3.047 1.00 0.00 O +HETATM 2294 H1 HOH A 765 24.178 14.264 3.469 1.00 0.00 H +HETATM 2295 H2 HOH A 765 22.933 15.070 3.773 1.00 0.00 H +HETATM 2296 O HOH A 766 25.282 12.903 4.434 1.00 0.00 O +HETATM 2297 H1 HOH A 766 25.152 12.126 3.890 1.00 0.00 H +HETATM 2298 H2 HOH A 766 24.954 12.652 5.297 1.00 0.00 H +HETATM 2299 O HOH A 767 27.656 24.776 23.303 1.00 0.00 O +HETATM 2300 H1 HOH A 767 26.725 24.925 23.138 1.00 0.00 H +HETATM 2301 H2 HOH A 767 28.003 24.468 22.466 1.00 0.00 H +HETATM 2302 O HOH A 768 24.766 24.659 22.835 1.00 0.00 O +HETATM 2303 H1 HOH A 768 24.512 24.173 23.620 1.00 0.00 H +HETATM 2304 H2 HOH A 768 24.542 24.078 22.108 1.00 0.00 H +HETATM 2305 O HOH A 769 3.538 3.470 16.273 1.00 0.00 O +HETATM 2306 H1 HOH A 769 3.219 3.957 15.513 1.00 0.00 H +HETATM 2307 H2 HOH A 769 2.750 3.093 16.665 1.00 0.00 H +HETATM 2308 O HOH A 770 2.404 5.355 14.338 1.00 0.00 O +HETATM 2309 H1 HOH A 770 2.910 6.132 14.579 1.00 0.00 H +HETATM 2310 H2 HOH A 770 1.498 5.583 14.546 1.00 0.00 H +HETATM 2311 O HOH A 771 28.577 28.444 27.608 1.00 0.00 O +HETATM 2312 H1 HOH A 771 27.640 28.525 27.426 1.00 0.00 H +HETATM 2313 H2 HOH A 771 28.792 29.230 28.110 1.00 0.00 H +HETATM 2314 O HOH A 772 25.879 29.067 26.648 1.00 0.00 O +HETATM 2315 H1 HOH A 772 26.006 28.866 25.720 1.00 0.00 H +HETATM 2316 H2 HOH A 772 25.697 30.006 26.670 1.00 0.00 H +HETATM 2317 O HOH A 773 4.020 28.062 12.601 1.00 0.00 O +HETATM 2318 H1 HOH A 773 4.493 28.587 11.956 1.00 0.00 H +HETATM 2319 H2 HOH A 773 4.051 28.582 13.404 1.00 0.00 H +HETATM 2320 O HOH A 774 5.938 29.476 10.896 1.00 0.00 O +HETATM 2321 H1 HOH A 774 6.465 28.726 10.619 1.00 0.00 H +HETATM 2322 H2 HOH A 774 6.539 30.020 11.404 1.00 0.00 H +HETATM 2323 O HOH A 775 22.525 12.821 24.644 1.00 0.00 O +HETATM 2324 H1 HOH A 775 22.118 13.481 25.205 1.00 0.00 H +HETATM 2325 H2 HOH A 775 22.047 12.880 23.817 1.00 0.00 H +HETATM 2326 O HOH A 776 20.858 14.451 26.418 1.00 0.00 O +HETATM 2327 H1 HOH A 776 20.772 13.833 27.145 1.00 0.00 H +HETATM 2328 H2 HOH A 776 19.968 14.555 26.082 1.00 0.00 H +HETATM 2329 O HOH A 777 15.915 0.873 2.564 1.00 0.00 O +HETATM 2330 H1 HOH A 777 15.081 1.186 2.912 1.00 0.00 H +HETATM 2331 H2 HOH A 777 15.721 0.625 1.660 1.00 0.00 H +HETATM 2332 O HOH A 778 13.231 1.271 3.668 1.00 0.00 O +HETATM 2333 H1 HOH A 778 13.318 0.734 4.457 1.00 0.00 H +HETATM 2334 H2 HOH A 778 12.559 0.831 3.149 1.00 0.00 H +HETATM 2335 O HOH A 779 22.605 3.090 27.071 1.00 0.00 O +HETATM 2336 H1 HOH A 779 21.775 3.567 27.103 1.00 0.00 H +HETATM 2337 H2 HOH A 779 22.899 3.058 27.981 1.00 0.00 H +HETATM 2338 O HOH A 780 20.401 5.015 27.220 1.00 0.00 O +HETATM 2339 H1 HOH A 780 20.663 5.591 26.500 1.00 0.00 H +HETATM 2340 H2 HOH A 780 20.455 5.565 28.001 1.00 0.00 H +HETATM 2341 O HOH A 781 23.590 9.194 6.406 1.00 0.00 O +HETATM 2342 H1 HOH A 781 24.266 9.642 6.914 1.00 0.00 H +HETATM 2343 H2 HOH A 781 24.068 8.547 5.887 1.00 0.00 H +HETATM 2344 O HOH A 782 25.768 10.842 7.466 1.00 0.00 O +HETATM 2345 H1 HOH A 782 25.427 11.704 7.225 1.00 0.00 H +HETATM 2346 H2 HOH A 782 26.572 10.749 6.955 1.00 0.00 H +HETATM 2347 O HOH A 783 11.656 16.180 24.031 1.00 0.00 O +HETATM 2348 H1 HOH A 783 10.778 15.801 23.992 1.00 0.00 H +HETATM 2349 H2 HOH A 783 11.577 17.017 23.575 1.00 0.00 H +HETATM 2350 O HOH A 784 9.109 14.892 23.369 1.00 0.00 O +HETATM 2351 H1 HOH A 784 9.447 14.048 23.068 1.00 0.00 H +HETATM 2352 H2 HOH A 784 8.700 15.279 22.595 1.00 0.00 H +HETATM 2353 O HOH A 785 8.862 29.219 10.369 1.00 0.00 O +HETATM 2354 H1 HOH A 785 8.783 29.221 11.323 1.00 0.00 H +HETATM 2355 H2 HOH A 785 8.292 29.931 10.079 1.00 0.00 H +HETATM 2356 O HOH A 786 8.115 28.963 13.190 1.00 0.00 O +HETATM 2357 H1 HOH A 786 7.967 28.017 13.215 1.00 0.00 H +HETATM 2358 H2 HOH A 786 7.257 29.347 13.372 1.00 0.00 H +HETATM 2359 O HOH A 787 5.246 22.100 27.429 1.00 0.00 O +HETATM 2360 H1 HOH A 787 5.959 22.585 27.844 1.00 0.00 H +HETATM 2361 H2 HOH A 787 4.453 22.425 27.857 1.00 0.00 H +HETATM 2362 O HOH A 788 7.350 23.217 29.135 1.00 0.00 O +HETATM 2363 H1 HOH A 788 7.855 22.417 29.283 1.00 0.00 H +HETATM 2364 H2 HOH A 788 7.021 23.460 30.000 1.00 0.00 H +HETATM 2365 O HOH A 789 0.871 13.648 22.256 1.00 0.00 O +HETATM 2366 H1 HOH A 789 0.465 14.513 22.209 1.00 0.00 H +HETATM 2367 H2 HOH A 789 1.164 13.569 23.164 1.00 0.00 H +HETATM 2368 O HOH A 790 0.171 16.488 22.096 1.00 0.00 O +HETATM 2369 H1 HOH A 790 0.656 16.712 21.301 1.00 0.00 H +HETATM 2370 H2 HOH A 790 0.588 17.002 22.787 1.00 0.00 H +HETATM 2371 O HOH A 791 6.299 19.517 19.589 1.00 0.00 O +HETATM 2372 H1 HOH A 791 6.906 20.257 19.627 1.00 0.00 H +HETATM 2373 H2 HOH A 791 6.805 18.775 19.920 1.00 0.00 H +HETATM 2374 O HOH A 792 8.381 21.548 19.230 1.00 0.00 O +HETATM 2375 H1 HOH A 792 8.174 21.810 18.333 1.00 0.00 H +HETATM 2376 H2 HOH A 792 9.255 21.162 19.174 1.00 0.00 H +HETATM 2377 O HOH A 793 23.691 28.887 19.190 1.00 0.00 O +HETATM 2378 H1 HOH A 793 22.741 28.999 19.170 1.00 0.00 H +HETATM 2379 H2 HOH A 793 24.040 29.759 19.004 1.00 0.00 H +HETATM 2380 O HOH A 794 20.851 29.229 18.556 1.00 0.00 O +HETATM 2381 H1 HOH A 794 20.738 28.469 17.985 1.00 0.00 H +HETATM 2382 H2 HOH A 794 20.697 29.984 17.989 1.00 0.00 H +HETATM 2383 O HOH A 795 9.865 13.659 20.944 1.00 0.00 O +HETATM 2384 H1 HOH A 795 8.963 13.931 20.779 1.00 0.00 H +HETATM 2385 H2 HOH A 795 10.288 13.695 20.085 1.00 0.00 H +HETATM 2386 O HOH A 796 7.038 13.957 20.235 1.00 0.00 O +HETATM 2387 H1 HOH A 796 6.687 13.213 20.725 1.00 0.00 H +HETATM 2388 H2 HOH A 796 6.872 13.742 19.317 1.00 0.00 H +HETATM 2389 O HOH A 797 6.867 12.515 5.075 1.00 0.00 O +HETATM 2390 H1 HOH A 797 7.391 13.313 5.014 1.00 0.00 H +HETATM 2391 H2 HOH A 797 6.621 12.319 4.171 1.00 0.00 H +HETATM 2392 O HOH A 798 7.962 15.221 4.827 1.00 0.00 O +HETATM 2393 H1 HOH A 798 7.466 15.643 5.530 1.00 0.00 H +HETATM 2394 H2 HOH A 798 7.667 15.657 4.028 1.00 0.00 H +HETATM 2395 O HOH A 799 1.565 26.456 13.316 1.00 0.00 O +HETATM 2396 H1 HOH A 799 1.682 25.736 13.936 1.00 0.00 H +HETATM 2397 H2 HOH A 799 2.429 26.578 12.923 1.00 0.00 H +HETATM 2398 O HOH A 800 2.169 24.654 15.546 1.00 0.00 O +HETATM 2399 H1 HOH A 800 1.729 25.137 16.246 1.00 0.00 H +HETATM 2400 H2 HOH A 800 3.096 24.673 15.784 1.00 0.00 H +HETATM 2401 O HOH A 801 5.279 3.308 10.983 1.00 0.00 O +HETATM 2402 H1 HOH A 801 4.746 2.744 11.544 1.00 0.00 H +HETATM 2403 H2 HOH A 801 5.218 2.910 10.115 1.00 0.00 H +HETATM 2404 O HOH A 802 4.102 1.229 12.679 1.00 0.00 O +HETATM 2405 H1 HOH A 802 4.791 1.176 13.342 1.00 0.00 H +HETATM 2406 H2 HOH A 802 4.108 0.371 12.255 1.00 0.00 H +HETATM 2407 O HOH A 803 6.476 7.996 18.822 1.00 0.00 O +HETATM 2408 H1 HOH A 803 6.291 8.839 18.408 1.00 0.00 H +HETATM 2409 H2 HOH A 803 6.899 7.479 18.137 1.00 0.00 H +HETATM 2410 O HOH A 804 5.474 10.295 17.307 1.00 0.00 O +HETATM 2411 H1 HOH A 804 4.569 10.291 17.621 1.00 0.00 H +HETATM 2412 H2 HOH A 804 5.407 10.108 16.371 1.00 0.00 H +HETATM 2413 O HOH A 805 17.402 18.951 27.745 1.00 0.00 O +HETATM 2414 H1 HOH A 805 18.056 18.427 28.206 1.00 0.00 H +HETATM 2415 H2 HOH A 805 17.574 18.790 26.817 1.00 0.00 H +HETATM 2416 O HOH A 806 19.767 17.770 29.009 1.00 0.00 O +HETATM 2417 H1 HOH A 806 20.013 18.507 29.570 1.00 0.00 H +HETATM 2418 H2 HOH A 806 20.495 17.679 28.395 1.00 0.00 H +HETATM 2419 O HOH A 807 14.039 16.767 21.350 1.00 0.00 O +HETATM 2420 H1 HOH A 807 14.485 17.154 22.103 1.00 0.00 H +HETATM 2421 H2 HOH A 807 13.116 16.990 21.476 1.00 0.00 H +HETATM 2422 O HOH A 808 15.193 17.499 23.941 1.00 0.00 O +HETATM 2423 H1 HOH A 808 15.668 16.688 24.122 1.00 0.00 H +HETATM 2424 H2 HOH A 808 14.530 17.551 24.629 1.00 0.00 H +HETATM 2425 O HOH A 809 22.728 26.647 15.437 1.00 0.00 O +HETATM 2426 H1 HOH A 809 23.353 26.102 15.915 1.00 0.00 H +HETATM 2427 H2 HOH A 809 22.810 26.365 14.526 1.00 0.00 H +HETATM 2428 O HOH A 810 25.035 25.338 16.682 1.00 0.00 O +HETATM 2429 H1 HOH A 810 25.404 26.097 17.135 1.00 0.00 H +HETATM 2430 H2 HOH A 810 25.700 25.093 16.039 1.00 0.00 H +HETATM 2431 O HOH A 811 26.622 20.504 4.675 1.00 0.00 O +HETATM 2432 H1 HOH A 811 27.521 20.220 4.843 1.00 0.00 H +HETATM 2433 H2 HOH A 811 26.093 20.016 5.306 1.00 0.00 H +HETATM 2434 O HOH A 812 29.216 19.160 4.898 1.00 0.00 O +HETATM 2435 H1 HOH A 812 29.378 19.003 3.967 1.00 0.00 H +HETATM 2436 H2 HOH A 812 29.137 18.286 5.281 1.00 0.00 H +HETATM 2437 O HOH A 813 28.815 2.547 21.885 1.00 0.00 O +HETATM 2438 H1 HOH A 813 28.015 2.030 21.794 1.00 0.00 H +HETATM 2439 H2 HOH A 813 28.812 2.838 22.797 1.00 0.00 H +HETATM 2440 O HOH A 814 26.104 1.478 21.586 1.00 0.00 O +HETATM 2441 H1 HOH A 814 25.854 1.940 20.785 1.00 0.00 H +HETATM 2442 H2 HOH A 814 25.508 1.815 22.255 1.00 0.00 H +HETATM 2443 O HOH A 815 27.918 3.616 15.289 1.00 0.00 O +HETATM 2444 H1 HOH A 815 28.027 4.294 14.622 1.00 0.00 H +HETATM 2445 H2 HOH A 815 28.114 4.058 16.116 1.00 0.00 H +HETATM 2446 O HOH A 816 28.815 5.594 13.323 1.00 0.00 O +HETATM 2447 H1 HOH A 816 29.357 5.022 12.779 1.00 0.00 H +HETATM 2448 H2 HOH A 816 29.430 6.223 13.700 1.00 0.00 H +HETATM 2449 O HOH A 817 2.890 24.310 4.156 1.00 0.00 O +HETATM 2450 H1 HOH A 817 2.381 24.824 3.530 1.00 0.00 H +HETATM 2451 H2 HOH A 817 2.288 23.630 4.456 1.00 0.00 H +HETATM 2452 O HOH A 818 1.089 26.113 2.710 1.00 0.00 O +HETATM 2453 H1 HOH A 818 1.352 26.938 3.119 1.00 0.00 H +HETATM 2454 H2 HOH A 818 0.176 25.994 2.969 1.00 0.00 H +HETATM 2455 O HOH A 819 0.526 17.128 6.333 1.00 0.00 O +HETATM 2456 H1 HOH A 819 0.981 17.095 5.492 1.00 0.00 H +HETATM 2457 H2 HOH A 819 -0.014 17.917 6.283 1.00 0.00 H +HETATM 2458 O HOH A 820 2.255 17.435 3.988 1.00 0.00 O +HETATM 2459 H1 HOH A 820 3.101 17.285 4.412 1.00 0.00 H +HETATM 2460 H2 HOH A 820 2.294 18.342 3.685 1.00 0.00 H +HETATM 2461 O HOH A 821 24.004 25.633 4.040 1.00 0.00 O +HETATM 2462 H1 HOH A 821 23.425 25.699 3.281 1.00 0.00 H +HETATM 2463 H2 HOH A 821 24.567 24.882 3.849 1.00 0.00 H +HETATM 2464 O HOH A 822 21.953 25.393 1.962 1.00 0.00 O +HETATM 2465 H1 HOH A 822 21.176 25.463 2.517 1.00 0.00 H +HETATM 2466 H2 HOH A 822 21.911 24.509 1.598 1.00 0.00 H +HETATM 2467 O HOH A 823 15.225 22.630 9.685 1.00 0.00 O +HETATM 2468 H1 HOH A 823 14.487 23.238 9.647 1.00 0.00 H +HETATM 2469 H2 HOH A 823 15.591 22.639 8.801 1.00 0.00 H +HETATM 2470 O HOH A 824 12.695 24.057 9.303 1.00 0.00 O +HETATM 2471 H1 HOH A 824 12.109 23.430 9.729 1.00 0.00 H +HETATM 2472 H2 HOH A 824 12.419 24.062 8.387 1.00 0.00 H +HETATM 2473 O HOH A 825 26.582 13.734 9.454 1.00 0.00 O +HETATM 2474 H1 HOH A 825 25.749 13.843 8.995 1.00 0.00 H +HETATM 2475 H2 HOH A 825 26.674 14.531 9.976 1.00 0.00 H +HETATM 2476 O HOH A 826 24.332 14.420 7.706 1.00 0.00 O +HETATM 2477 H1 HOH A 826 24.722 14.177 6.866 1.00 0.00 H +HETATM 2478 H2 HOH A 826 24.197 15.365 7.646 1.00 0.00 H +HETATM 2479 O HOH A 827 1.526 6.503 7.422 1.00 0.00 O +HETATM 2480 H1 HOH A 827 1.579 6.695 8.358 1.00 0.00 H +HETATM 2481 H2 HOH A 827 1.329 7.346 7.014 1.00 0.00 H +HETATM 2482 O HOH A 828 1.113 7.098 10.261 1.00 0.00 O +HETATM 2483 H1 HOH A 828 0.539 6.363 10.481 1.00 0.00 H +HETATM 2484 H2 HOH A 828 0.570 7.876 10.391 1.00 0.00 H +HETATM 2485 O HOH A 829 2.594 11.522 17.334 1.00 0.00 O +HETATM 2486 H1 HOH A 829 2.103 12.343 17.335 1.00 0.00 H +HETATM 2487 H2 HOH A 829 2.529 11.203 16.434 1.00 0.00 H +HETATM 2488 O HOH A 830 0.628 13.695 17.345 1.00 0.00 O +HETATM 2489 H1 HOH A 830 0.141 13.445 18.131 1.00 0.00 H +HETATM 2490 H2 HOH A 830 -0.004 13.612 16.632 1.00 0.00 H +HETATM 2491 O HOH A 831 12.657 0.133 17.224 1.00 0.00 O +HETATM 2492 H1 HOH A 831 12.418 1.052 17.105 1.00 0.00 H +HETATM 2493 H2 HOH A 831 13.403 -0.000 16.639 1.00 0.00 H +HETATM 2494 O HOH A 832 11.684 2.761 16.370 1.00 0.00 O +HETATM 2495 H1 HOH A 832 10.758 2.543 16.258 1.00 0.00 H +HETATM 2496 H2 HOH A 832 11.987 2.989 15.491 1.00 0.00 H +HETATM 2497 O HOH A 833 29.801 11.235 21.427 1.00 0.00 O +HETATM 2498 H1 HOH A 833 30.003 10.948 22.317 1.00 0.00 H +HETATM 2499 H2 HOH A 833 29.812 12.191 21.473 1.00 0.00 H +HETATM 2500 O HOH A 834 29.872 10.496 24.261 1.00 0.00 O +HETATM 2501 H1 HOH A 834 29.138 9.880 24.268 1.00 0.00 H +HETATM 2502 H2 HOH A 834 29.591 11.214 24.828 1.00 0.00 H +HETATM 2503 O HOH A 835 5.736 23.626 3.037 1.00 0.00 O +HETATM 2504 H1 HOH A 835 6.044 23.002 2.380 1.00 0.00 H +HETATM 2505 H2 HOH A 835 4.782 23.589 2.975 1.00 0.00 H +HETATM 2506 O HOH A 836 6.551 22.134 0.651 1.00 0.00 O +HETATM 2507 H1 HOH A 836 7.175 22.767 0.291 1.00 0.00 H +HETATM 2508 H2 HOH A 836 5.852 22.087 -0.000 1.00 0.00 H +HETATM 2509 O HOH A 837 22.822 20.902 16.012 1.00 0.00 O +HETATM 2510 H1 HOH A 837 22.146 21.234 15.422 1.00 0.00 H +HETATM 2511 H2 HOH A 837 23.025 21.641 16.586 1.00 0.00 H +HETATM 2512 O HOH A 838 21.194 22.179 13.939 1.00 0.00 O +HETATM 2513 H1 HOH A 838 21.653 21.844 13.168 1.00 0.00 H +HETATM 2514 H2 HOH A 838 21.328 23.126 13.908 1.00 0.00 H +HETATM 2515 O HOH A 839 22.315 7.043 26.455 1.00 0.00 O +HETATM 2516 H1 HOH A 839 22.497 7.895 26.059 1.00 0.00 H +HETATM 2517 H2 HOH A 839 21.952 7.251 27.316 1.00 0.00 H +HETATM 2518 O HOH A 840 23.334 9.650 25.590 1.00 0.00 O +HETATM 2519 H1 HOH A 840 24.218 9.382 25.334 1.00 0.00 H +HETATM 2520 H2 HOH A 840 23.466 10.248 26.325 1.00 0.00 H +HETATM 2521 O HOH A 841 7.476 9.112 20.767 1.00 0.00 O +HETATM 2522 H1 HOH A 841 6.921 9.882 20.892 1.00 0.00 H +HETATM 2523 H2 HOH A 841 7.902 9.259 19.922 1.00 0.00 H +HETATM 2524 O HOH A 842 5.426 11.206 20.775 1.00 0.00 O +HETATM 2525 H1 HOH A 842 4.669 10.667 21.006 1.00 0.00 H +HETATM 2526 H2 HOH A 842 5.236 11.527 19.894 1.00 0.00 H +HETATM 2527 O HOH A 843 21.620 4.332 0.872 1.00 0.00 O +HETATM 2528 H1 HOH A 843 22.479 4.420 1.284 1.00 0.00 H +HETATM 2529 H2 HOH A 843 21.806 3.984 -0.000 1.00 0.00 H +HETATM 2530 O HOH A 844 24.295 5.074 1.807 1.00 0.00 O +HETATM 2531 H1 HOH A 844 24.106 5.968 2.093 1.00 0.00 H +HETATM 2532 H2 HOH A 844 24.914 5.177 1.084 1.00 0.00 H +HETATM 2533 O HOH A 845 24.682 7.921 16.884 1.00 0.00 O +HETATM 2534 H1 HOH A 845 25.008 7.023 16.942 1.00 0.00 H +HETATM 2535 H2 HOH A 845 23.743 7.826 16.722 1.00 0.00 H +HETATM 2536 O HOH A 846 25.639 5.181 16.488 1.00 0.00 O +HETATM 2537 H1 HOH A 846 26.359 5.365 15.885 1.00 0.00 H +HETATM 2538 H2 HOH A 846 25.024 4.654 15.977 1.00 0.00 H +HETATM 2539 O HOH A 847 0.647 -0.000 19.760 1.00 0.00 O +HETATM 2540 H1 HOH A 847 1.306 0.460 20.280 1.00 0.00 H +HETATM 2541 H2 HOH A 847 0.458 0.592 19.032 1.00 0.00 H +HETATM 2542 O HOH A 848 2.216 1.719 21.540 1.00 0.00 O +HETATM 2543 H1 HOH A 848 1.736 1.560 22.354 1.00 0.00 H +HETATM 2544 H2 HOH A 848 2.078 2.649 21.356 1.00 0.00 H +HETATM 2545 O HOH A 849 24.722 26.945 21.406 1.00 0.00 O +HETATM 2546 H1 HOH A 849 25.423 26.303 21.291 1.00 0.00 H +HETATM 2547 H2 HOH A 849 24.000 26.447 21.788 1.00 0.00 H +HETATM 2548 O HOH A 850 26.560 24.812 20.597 1.00 0.00 O +HETATM 2549 H1 HOH A 850 26.715 25.090 19.693 1.00 0.00 H +HETATM 2550 H2 HOH A 850 26.118 23.967 20.517 1.00 0.00 H +HETATM 2551 O HOH A 851 15.402 0.057 18.184 1.00 0.00 O +HETATM 2552 H1 HOH A 851 15.967 0.526 17.570 1.00 0.00 H +HETATM 2553 H2 HOH A 851 15.300 0.656 18.923 1.00 0.00 H +HETATM 2554 O HOH A 852 17.555 1.339 16.665 1.00 0.00 O +HETATM 2555 H1 HOH A 852 18.126 0.578 16.553 1.00 0.00 H +HETATM 2556 H2 HOH A 852 18.063 1.946 17.202 1.00 0.00 H +HETATM 2557 O HOH A 853 16.710 2.941 24.035 1.00 0.00 O +HETATM 2558 H1 HOH A 853 17.100 2.506 23.277 1.00 0.00 H +HETATM 2559 H2 HOH A 853 17.377 2.877 24.719 1.00 0.00 H +HETATM 2560 O HOH A 854 17.768 1.124 21.994 1.00 0.00 O +HETATM 2561 H1 HOH A 854 16.979 0.602 21.843 1.00 0.00 H +HETATM 2562 H2 HOH A 854 18.401 0.505 22.357 1.00 0.00 H +HETATM 2563 O HOH A 855 14.222 28.606 4.908 1.00 0.00 O +HETATM 2564 H1 HOH A 855 13.331 28.593 5.258 1.00 0.00 H +HETATM 2565 H2 HOH A 855 14.134 29.011 4.045 1.00 0.00 H +HETATM 2566 O HOH A 856 11.424 28.118 5.627 1.00 0.00 O +HETATM 2567 H1 HOH A 856 11.498 27.197 5.878 1.00 0.00 H +HETATM 2568 H2 HOH A 856 10.850 28.114 4.861 1.00 0.00 H +HETATM 2569 O HOH A 857 6.917 17.260 22.025 1.00 0.00 O +HETATM 2570 H1 HOH A 857 6.398 17.929 22.471 1.00 0.00 H +HETATM 2571 H2 HOH A 857 6.279 16.760 21.517 1.00 0.00 H +HETATM 2572 O HOH A 858 5.181 18.878 23.743 1.00 0.00 O +HETATM 2573 H1 HOH A 858 5.593 18.687 24.586 1.00 0.00 H +HETATM 2574 H2 HOH A 858 4.301 18.509 23.815 1.00 0.00 H +HETATM 2575 O HOH A 859 5.485 15.742 6.793 1.00 0.00 O +HETATM 2576 H1 HOH A 859 4.586 15.800 6.470 1.00 0.00 H +HETATM 2577 H2 HOH A 859 5.741 14.834 6.629 1.00 0.00 H +HETATM 2578 O HOH A 860 2.599 15.651 6.296 1.00 0.00 O +HETATM 2579 H1 HOH A 860 2.300 16.078 7.099 1.00 0.00 H +HETATM 2580 H2 HOH A 860 2.251 14.761 6.352 1.00 0.00 H +HETATM 2581 O HOH A 861 7.824 12.795 27.435 1.00 0.00 O +HETATM 2582 H1 HOH A 861 7.501 12.653 26.546 1.00 0.00 H +HETATM 2583 H2 HOH A 861 7.796 13.745 27.553 1.00 0.00 H +HETATM 2584 O HOH A 862 7.361 12.533 24.554 1.00 0.00 O +HETATM 2585 H1 HOH A 862 8.093 11.952 24.342 1.00 0.00 H +HETATM 2586 H2 HOH A 862 7.552 13.344 24.083 1.00 0.00 H +HETATM 2587 O HOH A 863 15.807 17.641 16.651 1.00 0.00 O +HETATM 2588 H1 HOH A 863 16.482 18.047 16.107 1.00 0.00 H +HETATM 2589 H2 HOH A 863 15.244 17.179 16.030 1.00 0.00 H +HETATM 2590 O HOH A 864 17.462 19.268 14.863 1.00 0.00 O +HETATM 2591 H1 HOH A 864 17.350 20.116 15.294 1.00 0.00 H +HETATM 2592 H2 HOH A 864 17.060 19.380 14.001 1.00 0.00 H +HETATM 2593 O HOH A 865 27.965 18.219 11.106 1.00 0.00 O +HETATM 2594 H1 HOH A 865 28.325 17.400 11.447 1.00 0.00 H +HETATM 2595 H2 HOH A 865 27.018 18.078 11.093 1.00 0.00 H +HETATM 2596 O HOH A 866 28.968 15.514 11.618 1.00 0.00 O +HETATM 2597 H1 HOH A 866 29.615 15.464 10.914 1.00 0.00 H +HETATM 2598 H2 HOH A 866 28.321 14.843 11.401 1.00 0.00 H +HETATM 2599 O HOH A 867 10.136 22.679 23.966 1.00 0.00 O +HETATM 2600 H1 HOH A 867 9.279 22.479 23.591 1.00 0.00 H +HETATM 2601 H2 HOH A 867 10.512 23.331 23.374 1.00 0.00 H +HETATM 2602 O HOH A 868 7.813 21.751 22.442 1.00 0.00 O +HETATM 2603 H1 HOH A 868 7.965 20.808 22.507 1.00 0.00 H +HETATM 2604 H2 HOH A 868 7.894 21.946 21.508 1.00 0.00 H +HETATM 2605 O HOH A 869 17.433 11.274 1.839 1.00 0.00 O +HETATM 2606 H1 HOH A 869 17.468 10.539 2.450 1.00 0.00 H +HETATM 2607 H2 HOH A 869 16.521 11.564 1.862 1.00 0.00 H +HETATM 2608 O HOH A 870 17.292 8.729 3.283 1.00 0.00 O +HETATM 2609 H1 HOH A 870 17.754 8.178 2.650 1.00 0.00 H +HETATM 2610 H2 HOH A 870 16.402 8.376 3.305 1.00 0.00 H +HETATM 2611 O HOH A 871 11.256 1.594 5.068 1.00 0.00 O +HETATM 2612 H1 HOH A 871 11.457 2.102 5.854 1.00 0.00 H +HETATM 2613 H2 HOH A 871 10.968 2.246 4.428 1.00 0.00 H +HETATM 2614 O HOH A 872 11.299 3.162 7.542 1.00 0.00 O +HETATM 2615 H1 HOH A 872 10.793 2.569 8.098 1.00 0.00 H +HETATM 2616 H2 HOH A 872 10.762 3.951 7.478 1.00 0.00 H +HETATM 2617 O HOH A 873 4.959 26.902 7.197 1.00 0.00 O +HETATM 2618 H1 HOH A 873 4.957 25.952 7.311 1.00 0.00 H +HETATM 2619 H2 HOH A 873 5.404 27.043 6.361 1.00 0.00 H +HETATM 2620 O HOH A 874 5.505 24.068 7.697 1.00 0.00 O +HETATM 2621 H1 HOH A 874 5.828 24.139 8.596 1.00 0.00 H +HETATM 2622 H2 HOH A 874 6.255 23.751 7.194 1.00 0.00 H +HETATM 2623 O HOH A 875 18.910 0.174 14.006 1.00 0.00 O +HETATM 2624 H1 HOH A 875 18.069 0.003 14.431 1.00 0.00 H +HETATM 2625 H2 HOH A 875 19.251 0.949 14.453 1.00 0.00 H +HETATM 2626 O HOH A 876 16.148 0.087 14.981 1.00 0.00 O +HETATM 2627 H1 HOH A 876 15.700 0.000 14.139 1.00 0.00 H +HETATM 2628 H2 HOH A 876 15.860 0.934 15.322 1.00 0.00 H +HETATM 2629 O HOH A 877 27.006 28.559 22.572 1.00 0.00 O +HETATM 2630 H1 HOH A 877 27.705 28.181 23.105 1.00 0.00 H +HETATM 2631 H2 HOH A 877 26.813 27.887 21.918 1.00 0.00 H +HETATM 2632 O HOH A 878 29.485 27.545 23.760 1.00 0.00 O +HETATM 2633 H1 HOH A 878 30.011 28.343 23.698 1.00 0.00 H +HETATM 2634 H2 HOH A 878 29.927 26.918 23.189 1.00 0.00 H +HETATM 2635 O HOH A 879 5.693 26.578 3.456 1.00 0.00 O +HETATM 2636 H1 HOH A 879 6.025 27.057 2.698 1.00 0.00 H +HETATM 2637 H2 HOH A 879 5.306 25.783 3.088 1.00 0.00 H +HETATM 2638 O HOH A 880 6.157 28.188 1.053 1.00 0.00 O +HETATM 2639 H1 HOH A 880 5.747 29.003 1.344 1.00 0.00 H +HETATM 2640 H2 HOH A 880 5.621 27.898 0.316 1.00 0.00 H +HETATM 2641 O HOH A 881 16.556 3.192 2.577 1.00 0.00 O +HETATM 2642 H1 HOH A 881 16.971 3.488 1.767 1.00 0.00 H +HETATM 2643 H2 HOH A 881 15.667 3.545 2.535 1.00 0.00 H +HETATM 2644 O HOH A 882 17.868 4.604 0.370 1.00 0.00 O +HETATM 2645 H1 HOH A 882 18.641 4.919 0.840 1.00 0.00 H +HETATM 2646 H2 HOH A 882 17.397 5.399 0.120 1.00 0.00 H +HETATM 2647 O HOH A 883 6.140 1.632 28.477 1.00 0.00 O +HETATM 2648 H1 HOH A 883 5.478 1.763 27.799 1.00 0.00 H +HETATM 2649 H2 HOH A 883 6.695 2.410 28.425 1.00 0.00 H +HETATM 2650 O HOH A 884 4.533 1.878 26.039 1.00 0.00 O +HETATM 2651 H1 HOH A 884 4.663 0.995 25.691 1.00 0.00 H +HETATM 2652 H2 HOH A 884 4.942 2.455 25.395 1.00 0.00 H +HETATM 2653 O HOH A 885 12.173 7.135 0.653 1.00 0.00 O +HETATM 2654 H1 HOH A 885 11.651 6.446 1.065 1.00 0.00 H +HETATM 2655 H2 HOH A 885 12.702 6.677 0.000 1.00 0.00 H +HETATM 2656 O HOH A 886 11.063 4.905 2.196 1.00 0.00 O +HETATM 2657 H1 HOH A 886 11.286 5.213 3.075 1.00 0.00 H +HETATM 2658 H2 HOH A 886 11.570 4.102 2.084 1.00 0.00 H +HETATM 2659 O HOH A 887 14.580 11.014 15.643 1.00 0.00 O +HETATM 2660 H1 HOH A 887 14.867 11.075 16.554 1.00 0.00 H +HETATM 2661 H2 HOH A 887 13.626 11.084 15.686 1.00 0.00 H +HETATM 2662 O HOH A 888 15.283 10.655 18.465 1.00 0.00 O +HETATM 2663 H1 HOH A 888 15.848 9.887 18.376 1.00 0.00 H +HETATM 2664 H2 HOH A 888 14.540 10.351 18.985 1.00 0.00 H +HETATM 2665 O HOH A 889 8.688 13.521 2.924 1.00 0.00 O +HETATM 2666 H1 HOH A 889 7.836 13.561 2.489 1.00 0.00 H +HETATM 2667 H2 HOH A 889 8.694 12.671 3.363 1.00 0.00 H +HETATM 2668 O HOH A 890 5.881 13.761 2.120 1.00 0.00 O +HETATM 2669 H1 HOH A 890 5.706 14.638 2.463 1.00 0.00 H +HETATM 2670 H2 HOH A 890 5.310 13.184 2.627 1.00 0.00 H +HETATM 2671 O HOH A 891 2.718 27.709 15.585 1.00 0.00 O +HETATM 2672 H1 HOH A 891 3.648 27.511 15.475 1.00 0.00 H +HETATM 2673 H2 HOH A 891 2.586 28.519 15.093 1.00 0.00 H +HETATM 2674 O HOH A 892 5.641 27.516 15.646 1.00 0.00 O +HETATM 2675 H1 HOH A 892 5.757 27.370 16.585 1.00 0.00 H +HETATM 2676 H2 HOH A 892 6.061 28.360 15.479 1.00 0.00 H +HETATM 2677 O HOH A 893 14.342 2.116 11.522 1.00 0.00 O +HETATM 2678 H1 HOH A 893 13.811 2.822 11.890 1.00 0.00 H +HETATM 2679 H2 HOH A 893 13.706 1.472 11.212 1.00 0.00 H +HETATM 2680 O HOH A 894 12.654 3.918 13.098 1.00 0.00 O +HETATM 2681 H1 HOH A 894 13.177 3.942 13.900 1.00 0.00 H +HETATM 2682 H2 HOH A 894 11.830 3.505 13.358 1.00 0.00 H +HETATM 2683 O HOH A 895 11.557 19.558 28.292 1.00 0.00 O +HETATM 2684 H1 HOH A 895 12.168 18.838 28.134 1.00 0.00 H +HETATM 2685 H2 HOH A 895 11.250 19.809 27.421 1.00 0.00 H +HETATM 2686 O HOH A 896 13.790 17.773 27.650 1.00 0.00 O +HETATM 2687 H1 HOH A 896 14.457 18.168 28.213 1.00 0.00 H +HETATM 2688 H2 HOH A 896 14.115 17.908 26.760 1.00 0.00 H +HETATM 2689 O HOH A 897 22.018 18.967 22.085 1.00 0.00 O +HETATM 2690 H1 HOH A 897 22.638 19.455 21.543 1.00 0.00 H +HETATM 2691 H2 HOH A 897 21.715 19.602 22.734 1.00 0.00 H +HETATM 2692 O HOH A 898 24.276 20.383 20.869 1.00 0.00 O +HETATM 2693 H1 HOH A 898 24.934 19.689 20.935 1.00 0.00 H +HETATM 2694 H2 HOH A 898 24.607 21.083 21.431 1.00 0.00 H +HETATM 2695 O HOH A 899 19.781 22.785 21.114 1.00 0.00 O +HETATM 2696 H1 HOH A 899 19.724 22.897 20.165 1.00 0.00 H +HETATM 2697 H2 HOH A 899 20.719 22.705 21.291 1.00 0.00 H +HETATM 2698 O HOH A 900 19.700 22.560 18.194 1.00 0.00 O +HETATM 2699 H1 HOH A 900 19.020 21.889 18.120 1.00 0.00 H +HETATM 2700 H2 HOH A 900 20.488 22.147 17.842 1.00 0.00 H +HETATM 2701 O HOH A 901 24.412 16.096 24.961 1.00 0.00 O +HETATM 2702 H1 HOH A 901 25.143 16.044 25.577 1.00 0.00 H +HETATM 2703 H2 HOH A 901 24.690 16.744 24.313 1.00 0.00 H +HETATM 2704 O HOH A 902 26.437 16.432 27.052 1.00 0.00 O +HETATM 2705 H1 HOH A 902 25.854 16.517 27.806 1.00 0.00 H +HETATM 2706 H2 HOH A 902 26.880 17.278 26.992 1.00 0.00 H +HETATM 2707 O HOH A 903 25.829 2.424 4.859 1.00 0.00 O +HETATM 2708 H1 HOH A 903 25.033 2.875 4.580 1.00 0.00 H +HETATM 2709 H2 HOH A 903 25.581 1.501 4.903 1.00 0.00 H +HETATM 2710 O HOH A 904 23.226 3.733 4.552 1.00 0.00 O +HETATM 2711 H1 HOH A 904 23.311 4.388 5.245 1.00 0.00 H +HETATM 2712 H2 HOH A 904 22.505 3.172 4.836 1.00 0.00 H +HETATM 2713 O HOH A 905 5.745 3.882 3.083 1.00 0.00 O +HETATM 2714 H1 HOH A 905 6.023 3.533 2.236 1.00 0.00 H +HETATM 2715 H2 HOH A 905 5.765 3.129 3.673 1.00 0.00 H +HETATM 2716 O HOH A 906 6.059 2.604 0.465 1.00 0.00 O +HETATM 2717 H1 HOH A 906 5.326 3.022 0.012 1.00 0.00 H +HETATM 2718 H2 HOH A 906 5.831 1.675 0.488 1.00 0.00 H +HETATM 2719 O HOH A 907 24.615 29.077 8.037 1.00 0.00 O +HETATM 2720 H1 HOH A 907 25.030 28.425 7.473 1.00 0.00 H +HETATM 2721 H2 HOH A 907 25.002 28.930 8.900 1.00 0.00 H +HETATM 2722 O HOH A 908 25.522 26.714 6.562 1.00 0.00 O +HETATM 2723 H1 HOH A 908 24.679 26.436 6.202 1.00 0.00 H +HETATM 2724 H2 HOH A 908 25.781 26.002 7.146 1.00 0.00 H +HETATM 2725 O HOH A 909 16.462 19.041 0.768 1.00 0.00 O +HETATM 2726 H1 HOH A 909 16.919 19.867 0.610 1.00 0.00 H +HETATM 2727 H2 HOH A 909 16.158 19.104 1.674 1.00 0.00 H +HETATM 2728 O HOH A 910 18.287 21.326 0.587 1.00 0.00 O +HETATM 2729 H1 HOH A 910 19.046 20.876 0.214 1.00 0.00 H +HETATM 2730 H2 HOH A 910 18.580 21.622 1.448 1.00 0.00 H +HETATM 2731 O HOH A 911 21.839 17.783 4.015 1.00 0.00 O +HETATM 2732 H1 HOH A 911 21.130 18.343 3.698 1.00 0.00 H +HETATM 2733 H2 HOH A 911 22.223 18.271 4.744 1.00 0.00 H +HETATM 2734 O HOH A 912 20.093 19.797 2.798 1.00 0.00 O +HETATM 2735 H1 HOH A 912 20.381 19.707 1.889 1.00 0.00 H +HETATM 2736 H2 HOH A 912 20.345 20.687 3.044 1.00 0.00 H +HETATM 2737 O HOH A 913 8.393 2.651 10.731 1.00 0.00 O +HETATM 2738 H1 HOH A 913 8.740 1.833 11.087 1.00 0.00 H +HETATM 2739 H2 HOH A 913 8.408 2.525 9.782 1.00 0.00 H +HETATM 2740 O HOH A 914 9.966 0.362 11.663 1.00 0.00 O +HETATM 2741 H1 HOH A 914 10.572 0.828 12.240 1.00 0.00 H +HETATM 2742 H2 HOH A 914 10.520 -0.000 10.972 1.00 0.00 H +HETATM 2743 O HOH A 915 30.000 24.126 16.607 1.00 0.00 O +HETATM 2744 H1 HOH A 915 29.435 23.599 17.171 1.00 0.00 H +HETATM 2745 H2 HOH A 915 29.581 24.092 15.747 1.00 0.00 H +HETATM 2746 O HOH A 916 28.523 22.065 18.076 1.00 0.00 O +HETATM 2747 H1 HOH A 916 29.268 21.575 18.426 1.00 0.00 H +HETATM 2748 H2 HOH A 916 28.083 21.450 17.489 1.00 0.00 H +HETATM 2749 O HOH A 917 3.888 8.739 19.998 1.00 0.00 O +HETATM 2750 H1 HOH A 917 4.206 8.701 19.097 1.00 0.00 H +HETATM 2751 H2 HOH A 917 4.437 8.117 20.474 1.00 0.00 H +HETATM 2752 O HOH A 918 4.563 8.129 17.214 1.00 0.00 O +HETATM 2753 H1 HOH A 918 3.675 8.038 16.866 1.00 0.00 H +HETATM 2754 H2 HOH A 918 4.951 7.259 17.119 1.00 0.00 H +HETATM 2755 O HOH A 919 20.282 26.979 15.639 1.00 0.00 O +HETATM 2756 H1 HOH A 919 20.752 27.788 15.436 1.00 0.00 H +HETATM 2757 H2 HOH A 919 19.757 27.193 16.410 1.00 0.00 H +HETATM 2758 O HOH A 920 22.058 29.302 15.459 1.00 0.00 O +HETATM 2759 H1 HOH A 920 22.894 28.840 15.382 1.00 0.00 H +HETATM 2760 H2 HOH A 920 22.118 29.775 16.289 1.00 0.00 H +HETATM 2761 O HOH A 921 17.453 6.626 9.600 1.00 0.00 O +HETATM 2762 H1 HOH A 921 17.964 5.942 10.031 1.00 0.00 H +HETATM 2763 H2 HOH A 921 16.792 6.876 10.245 1.00 0.00 H +HETATM 2764 O HOH A 922 18.570 4.195 10.794 1.00 0.00 O +HETATM 2765 H1 HOH A 922 18.509 3.618 10.032 1.00 0.00 H +HETATM 2766 H2 HOH A 922 17.979 3.807 11.439 1.00 0.00 H +HETATM 2767 O HOH A 923 14.181 13.464 11.467 1.00 0.00 O +HETATM 2768 H1 HOH A 923 13.484 13.282 12.096 1.00 0.00 H +HETATM 2769 H2 HOH A 923 13.752 13.959 10.769 1.00 0.00 H +HETATM 2770 O HOH A 924 11.889 12.502 13.017 1.00 0.00 O +HETATM 2771 H1 HOH A 924 12.127 11.576 13.067 1.00 0.00 H +HETATM 2772 H2 HOH A 924 11.078 12.516 12.508 1.00 0.00 H +HETATM 2773 O HOH A 925 7.054 25.285 10.177 1.00 0.00 O +HETATM 2774 H1 HOH A 925 7.086 25.005 11.092 1.00 0.00 H +HETATM 2775 H2 HOH A 925 7.639 24.681 9.720 1.00 0.00 H +HETATM 2776 O HOH A 926 7.660 24.700 12.983 1.00 0.00 O +HETATM 2777 H1 HOH A 926 7.804 25.596 13.289 1.00 0.00 H +HETATM 2778 H2 HOH A 926 8.509 24.270 13.086 1.00 0.00 H +HETATM 2779 O HOH A 927 15.751 2.619 13.913 1.00 0.00 O +HETATM 2780 H1 HOH A 927 14.830 2.384 14.027 1.00 0.00 H +HETATM 2781 H2 HOH A 927 15.834 2.816 12.979 1.00 0.00 H +HETATM 2782 O HOH A 928 13.091 1.396 14.033 1.00 0.00 O +HETATM 2783 H1 HOH A 928 13.317 0.607 14.526 1.00 0.00 H +HETATM 2784 H2 HOH A 928 12.804 1.074 13.179 1.00 0.00 H +HETATM 2785 O HOH A 929 19.496 28.429 5.299 1.00 0.00 O +HETATM 2786 H1 HOH A 929 20.130 28.490 4.585 1.00 0.00 H +HETATM 2787 H2 HOH A 929 19.989 28.051 6.027 1.00 0.00 H +HETATM 2788 O HOH A 930 21.346 28.050 3.059 1.00 0.00 O +HETATM 2789 H1 HOH A 930 20.740 27.643 2.439 1.00 0.00 H +HETATM 2790 H2 HOH A 930 21.998 27.373 3.241 1.00 0.00 H +HETATM 2791 O HOH A 931 2.974 15.478 13.618 1.00 0.00 O +HETATM 2792 H1 HOH A 931 2.505 14.644 13.633 1.00 0.00 H +HETATM 2793 H2 HOH A 931 3.581 15.427 14.357 1.00 0.00 H +HETATM 2794 O HOH A 932 1.244 13.163 14.100 1.00 0.00 O +HETATM 2795 H1 HOH A 932 0.395 13.599 14.021 1.00 0.00 H +HETATM 2796 H2 HOH A 932 1.282 12.869 15.010 1.00 0.00 H +HETATM 2797 O HOH A 933 -0.001 13.690 2.885 1.00 0.00 O +HETATM 2798 H1 HOH A 933 0.736 13.215 3.269 1.00 0.00 H +HETATM 2799 H2 HOH A 933 0.151 14.605 3.125 1.00 0.00 H +HETATM 2800 O HOH A 934 1.963 12.297 4.555 1.00 0.00 O +HETATM 2801 H1 HOH A 934 1.383 11.640 4.941 1.00 0.00 H +HETATM 2802 H2 HOH A 934 2.250 12.832 5.295 1.00 0.00 H +HETATM 2803 O HOH A 935 24.367 12.866 16.077 1.00 0.00 O +HETATM 2804 H1 HOH A 935 25.138 13.191 15.613 1.00 0.00 H +HETATM 2805 H2 HOH A 935 24.506 13.128 16.987 1.00 0.00 H +HETATM 2806 O HOH A 936 26.991 13.404 14.890 1.00 0.00 O +HETATM 2807 H1 HOH A 936 27.129 12.561 14.456 1.00 0.00 H +HETATM 2808 H2 HOH A 936 27.682 13.453 15.550 1.00 0.00 H +HETATM 2809 O HOH A 937 6.449 18.974 14.537 1.00 0.00 O +HETATM 2810 H1 HOH A 937 5.623 18.609 14.854 1.00 0.00 H +HETATM 2811 H2 HOH A 937 6.895 19.280 15.326 1.00 0.00 H +HETATM 2812 O HOH A 938 3.759 18.406 15.550 1.00 0.00 O +HETATM 2813 H1 HOH A 938 3.253 18.888 14.894 1.00 0.00 H +HETATM 2814 H2 HOH A 938 3.581 18.860 16.374 1.00 0.00 H +HETATM 2815 O HOH A 939 15.435 15.272 4.893 1.00 0.00 O +HETATM 2816 H1 HOH A 939 16.266 15.597 4.547 1.00 0.00 H +HETATM 2817 H2 HOH A 939 15.495 15.416 5.838 1.00 0.00 H +HETATM 2818 O HOH A 940 18.191 15.770 4.033 1.00 0.00 O +HETATM 2819 H1 HOH A 940 18.326 14.977 3.513 1.00 0.00 H +HETATM 2820 H2 HOH A 940 18.813 15.695 4.756 1.00 0.00 H +HETATM 2821 O HOH A 941 17.190 17.343 22.398 1.00 0.00 O +HETATM 2822 H1 HOH A 941 16.660 18.134 22.301 1.00 0.00 H +HETATM 2823 H2 HOH A 941 16.623 16.634 22.095 1.00 0.00 H +HETATM 2824 O HOH A 942 15.308 19.581 22.584 1.00 0.00 O +HETATM 2825 H1 HOH A 942 15.519 19.874 23.471 1.00 0.00 H +HETATM 2826 H2 HOH A 942 14.400 19.284 22.637 1.00 0.00 H +HETATM 2827 O HOH A 943 14.701 28.451 29.095 1.00 0.00 O +HETATM 2828 H1 HOH A 943 14.049 27.910 28.649 1.00 0.00 H +HETATM 2829 H2 HOH A 943 14.694 28.139 30.000 1.00 0.00 H +HETATM 2830 O HOH A 944 12.325 27.142 27.989 1.00 0.00 O +HETATM 2831 H1 HOH A 944 11.910 27.908 27.590 1.00 0.00 H +HETATM 2832 H2 HOH A 944 11.715 26.865 28.673 1.00 0.00 H +HETATM 2833 O HOH A 945 19.483 6.991 8.834 1.00 0.00 O +HETATM 2834 H1 HOH A 945 19.617 7.829 9.278 1.00 0.00 H +HETATM 2835 H2 HOH A 945 19.749 7.153 7.929 1.00 0.00 H +HETATM 2836 O HOH A 946 19.403 9.707 9.932 1.00 0.00 O +HETATM 2837 H1 HOH A 946 18.532 9.677 10.329 1.00 0.00 H +HETATM 2838 H2 HOH A 946 19.334 10.371 9.246 1.00 0.00 H +HETATM 2839 O HOH A 947 12.823 29.470 20.600 1.00 0.00 O +HETATM 2840 H1 HOH A 947 12.092 29.101 20.105 1.00 0.00 H +HETATM 2841 H2 HOH A 947 13.603 29.079 20.205 1.00 0.00 H +HETATM 2842 O HOH A 948 10.678 27.871 19.406 1.00 0.00 O +HETATM 2843 H1 HOH A 948 10.205 27.643 20.207 1.00 0.00 H +HETATM 2844 H2 HOH A 948 10.998 27.034 19.068 1.00 0.00 H +HETATM 2845 O HOH A 949 4.744 8.786 2.569 1.00 0.00 O +HETATM 2846 H1 HOH A 949 4.937 8.111 1.919 1.00 0.00 H +HETATM 2847 H2 HOH A 949 5.566 9.268 2.668 1.00 0.00 H +HETATM 2848 O HOH A 950 5.598 6.453 1.017 1.00 0.00 O +HETATM 2849 H1 HOH A 950 5.208 5.767 1.561 1.00 0.00 H +HETATM 2850 H2 HOH A 950 6.541 6.304 1.080 1.00 0.00 H +HETATM 2851 O HOH A 951 0.196 18.628 18.097 1.00 0.00 O +HETATM 2852 H1 HOH A 951 0.504 19.445 18.489 1.00 0.00 H +HETATM 2853 H2 HOH A 951 -0.000 18.856 17.188 1.00 0.00 H +HETATM 2854 O HOH A 952 0.579 21.269 19.308 1.00 0.00 O +HETATM 2855 H1 HOH A 952 -0.001 21.166 20.064 1.00 0.00 H +HETATM 2856 H2 HOH A 952 0.178 21.965 18.788 1.00 0.00 H +HETATM 2857 O HOH A 953 10.464 8.665 11.143 1.00 0.00 O +HETATM 2858 H1 HOH A 953 10.399 8.980 12.045 1.00 0.00 H +HETATM 2859 H2 HOH A 953 10.860 9.393 10.663 1.00 0.00 H +HETATM 2860 O HOH A 954 9.811 9.924 13.707 1.00 0.00 O +HETATM 2861 H1 HOH A 954 8.897 9.646 13.776 1.00 0.00 H +HETATM 2862 H2 HOH A 954 9.770 10.877 13.640 1.00 0.00 H +HETATM 2863 O HOH A 955 9.597 29.279 17.814 1.00 0.00 O +HETATM 2864 H1 HOH A 955 9.162 29.282 18.667 1.00 0.00 H +HETATM 2865 H2 HOH A 955 9.190 30.001 17.334 1.00 0.00 H +HETATM 2866 O HOH A 956 7.832 29.037 20.140 1.00 0.00 O +HETATM 2867 H1 HOH A 956 7.670 28.094 20.102 1.00 0.00 H +HETATM 2868 H2 HOH A 956 6.976 29.436 19.986 1.00 0.00 H +HETATM 2869 O HOH A 957 20.027 19.582 13.152 1.00 0.00 O +HETATM 2870 H1 HOH A 957 20.447 19.509 12.295 1.00 0.00 H +HETATM 2871 H2 HOH A 957 19.903 20.523 13.279 1.00 0.00 H +HETATM 2872 O HOH A 958 21.788 19.519 10.811 1.00 0.00 O +HETATM 2873 H1 HOH A 958 22.460 18.928 11.151 1.00 0.00 H +HETATM 2874 H2 HOH A 958 22.241 20.351 10.679 1.00 0.00 H +HETATM 2875 O HOH A 959 4.475 10.449 5.818 1.00 0.00 O +HETATM 2876 H1 HOH A 959 5.084 11.137 6.085 1.00 0.00 H +HETATM 2877 H2 HOH A 959 3.608 10.841 5.926 1.00 0.00 H +HETATM 2878 O HOH A 960 6.189 12.403 7.170 1.00 0.00 O +HETATM 2879 H1 HOH A 960 6.676 11.802 7.734 1.00 0.00 H +HETATM 2880 H2 HOH A 960 5.696 12.957 7.775 1.00 0.00 H +HETATM 2881 O HOH A 961 15.090 16.401 2.035 1.00 0.00 O +HETATM 2882 H1 HOH A 961 14.466 17.092 1.812 1.00 0.00 H +HETATM 2883 H2 HOH A 961 15.553 16.734 2.804 1.00 0.00 H +HETATM 2884 O HOH A 962 13.639 18.781 1.131 1.00 0.00 O +HETATM 2885 H1 HOH A 962 13.895 18.764 0.208 1.00 0.00 H +HETATM 2886 H2 HOH A 962 14.022 19.588 1.474 1.00 0.00 H +HETATM 2887 O HOH A 963 13.008 20.711 3.071 1.00 0.00 O +HETATM 2888 H1 HOH A 963 12.371 20.751 3.784 1.00 0.00 H +HETATM 2889 H2 HOH A 963 12.594 21.187 2.351 1.00 0.00 H +HETATM 2890 O HOH A 964 10.786 20.421 4.957 1.00 0.00 O +HETATM 2891 H1 HOH A 964 10.858 19.480 5.122 1.00 0.00 H +HETATM 2892 H2 HOH A 964 9.935 20.527 4.531 1.00 0.00 H +HETATM 2893 O HOH A 965 9.769 8.432 26.366 1.00 0.00 O +HETATM 2894 H1 HOH A 965 9.941 8.419 27.307 1.00 0.00 H +HETATM 2895 H2 HOH A 965 10.181 9.239 26.058 1.00 0.00 H +HETATM 2896 O HOH A 966 9.868 8.779 29.274 1.00 0.00 O +HETATM 2897 H1 HOH A 966 8.952 8.584 29.473 1.00 0.00 H +HETATM 2898 H2 HOH A 966 9.979 9.696 29.523 1.00 0.00 H +HETATM 2899 O HOH A 967 17.763 17.299 9.342 1.00 0.00 O +HETATM 2900 H1 HOH A 967 18.574 16.986 9.741 1.00 0.00 H +HETATM 2901 H2 HOH A 967 17.835 17.047 8.421 1.00 0.00 H +HETATM 2902 O HOH A 968 20.482 16.805 10.315 1.00 0.00 O +HETATM 2903 H1 HOH A 968 20.637 17.647 10.744 1.00 0.00 H +HETATM 2904 H2 HOH A 968 21.120 16.776 9.602 1.00 0.00 H +HETATM 2905 O HOH A 969 2.032 11.340 21.916 1.00 0.00 O +HETATM 2906 H1 HOH A 969 1.954 10.442 22.239 1.00 0.00 H +HETATM 2907 H2 HOH A 969 2.926 11.598 22.138 1.00 0.00 H +HETATM 2908 O HOH A 970 1.739 8.842 23.421 1.00 0.00 O +HETATM 2909 H1 HOH A 970 0.909 9.033 23.858 1.00 0.00 H +HETATM 2910 H2 HOH A 970 2.376 8.773 24.131 1.00 0.00 H +HETATM 2911 O HOH A 971 6.030 10.439 23.018 1.00 0.00 O +HETATM 2912 H1 HOH A 971 5.272 10.973 23.253 1.00 0.00 H +HETATM 2913 H2 HOH A 971 5.656 9.627 22.675 1.00 0.00 H +HETATM 2914 O HOH A 972 3.681 11.730 24.200 1.00 0.00 O +HETATM 2915 H1 HOH A 972 4.046 11.932 25.062 1.00 0.00 H +HETATM 2916 H2 HOH A 972 2.978 11.106 24.376 1.00 0.00 H +HETATM 2917 O HOH A 973 22.489 19.121 8.764 1.00 0.00 O +HETATM 2918 H1 HOH A 973 23.086 19.778 8.406 1.00 0.00 H +HETATM 2919 H2 HOH A 973 21.630 19.362 8.417 1.00 0.00 H +HETATM 2920 O HOH A 974 24.096 21.472 8.076 1.00 0.00 O +HETATM 2921 H1 HOH A 974 24.489 21.634 8.934 1.00 0.00 H +HETATM 2922 H2 HOH A 974 23.554 22.243 7.909 1.00 0.00 H +HETATM 2923 O HOH A 975 2.249 10.109 13.276 1.00 0.00 O +HETATM 2924 H1 HOH A 975 3.185 10.308 13.263 1.00 0.00 H +HETATM 2925 H2 HOH A 975 1.842 10.891 13.651 1.00 0.00 H +HETATM 2926 O HOH A 976 5.089 10.602 13.800 1.00 0.00 O +HETATM 2927 H1 HOH A 976 5.310 9.761 14.202 1.00 0.00 H +HETATM 2928 H2 HOH A 976 5.221 11.244 14.497 1.00 0.00 H +HETATM 2929 O HOH A 977 23.989 4.970 18.004 1.00 0.00 O +HETATM 2930 H1 HOH A 977 24.331 5.140 18.881 1.00 0.00 H +HETATM 2931 H2 HOH A 977 23.444 5.732 17.806 1.00 0.00 H +HETATM 2932 O HOH A 978 24.512 5.331 20.864 1.00 0.00 O +HETATM 2933 H1 HOH A 978 24.271 4.455 21.167 1.00 0.00 H +HETATM 2934 H2 HOH A 978 23.874 5.914 21.276 1.00 0.00 H +HETATM 2935 O HOH A 979 13.266 22.958 27.982 1.00 0.00 O +HETATM 2936 H1 HOH A 979 12.605 22.845 28.664 1.00 0.00 H +HETATM 2937 H2 HOH A 979 13.240 23.892 27.774 1.00 0.00 H +HETATM 2938 O HOH A 980 10.867 22.643 29.633 1.00 0.00 O +HETATM 2939 H1 HOH A 980 10.478 21.893 29.182 1.00 0.00 H +HETATM 2940 H2 HOH A 980 10.242 23.356 29.500 1.00 0.00 H +HETATM 2941 O HOH A 981 16.978 21.242 11.455 1.00 0.00 O +HETATM 2942 H1 HOH A 981 16.134 21.694 11.456 1.00 0.00 H +HETATM 2943 H2 HOH A 981 16.953 20.685 12.233 1.00 0.00 H +HETATM 2944 O HOH A 982 14.636 22.953 11.867 1.00 0.00 O +HETATM 2945 H1 HOH A 982 15.051 23.804 11.722 1.00 0.00 H +HETATM 2946 H2 HOH A 982 14.359 22.971 12.783 1.00 0.00 H +HETATM 2947 O HOH A 983 21.319 10.711 22.949 1.00 0.00 O +HETATM 2948 H1 HOH A 983 20.964 11.482 22.508 1.00 0.00 H +HETATM 2949 H2 HOH A 983 21.156 10.870 23.879 1.00 0.00 H +HETATM 2950 O HOH A 984 20.716 13.328 21.779 1.00 0.00 O +HETATM 2951 H1 HOH A 984 21.512 13.441 21.258 1.00 0.00 H +HETATM 2952 H2 HOH A 984 20.750 14.030 22.429 1.00 0.00 H +HETATM 2953 O HOH A 985 12.673 22.835 5.540 1.00 0.00 O +HETATM 2954 H1 HOH A 985 12.543 21.894 5.655 1.00 0.00 H +HETATM 2955 H2 HOH A 985 12.971 22.928 4.636 1.00 0.00 H +HETATM 2956 O HOH A 986 12.849 19.938 5.936 1.00 0.00 O +HETATM 2957 H1 HOH A 986 13.342 19.934 6.757 1.00 0.00 H +HETATM 2958 H2 HOH A 986 13.433 19.523 5.302 1.00 0.00 H +HETATM 2959 O HOH A 987 8.445 23.893 1.988 1.00 0.00 O +HETATM 2960 H1 HOH A 987 8.568 24.101 2.914 1.00 0.00 H +HETATM 2961 H2 HOH A 987 9.276 23.502 1.718 1.00 0.00 H +HETATM 2962 O HOH A 988 9.122 24.977 4.624 1.00 0.00 O +HETATM 2963 H1 HOH A 988 8.784 25.866 4.506 1.00 0.00 H +HETATM 2964 H2 HOH A 988 10.066 25.090 4.736 1.00 0.00 H +HETATM 2965 O HOH A 989 16.315 27.150 3.519 1.00 0.00 O +HETATM 2966 H1 HOH A 989 16.673 26.611 2.814 1.00 0.00 H +HETATM 2967 H2 HOH A 989 17.067 27.640 3.852 1.00 0.00 H +HETATM 2968 O HOH A 990 17.608 25.169 1.789 1.00 0.00 O +HETATM 2969 H1 HOH A 990 17.179 24.382 2.126 1.00 0.00 H +HETATM 2970 H2 HOH A 990 18.533 25.053 2.004 1.00 0.00 H +HETATM 2971 O HOH A 991 5.855 16.055 19.169 1.00 0.00 O +HETATM 2972 H1 HOH A 991 6.185 16.613 18.465 1.00 0.00 H +HETATM 2973 H2 HOH A 991 4.948 16.334 19.293 1.00 0.00 H +HETATM 2974 O HOH A 992 6.901 18.164 17.426 1.00 0.00 O +HETATM 2975 H1 HOH A 992 7.692 18.381 17.920 1.00 0.00 H +HETATM 2976 H2 HOH A 992 6.368 18.958 17.461 1.00 0.00 H +HETATM 2977 O HOH A 993 26.188 14.225 23.476 1.00 0.00 O +HETATM 2978 H1 HOH A 993 26.168 13.326 23.805 1.00 0.00 H +HETATM 2979 H2 HOH A 993 27.077 14.528 23.660 1.00 0.00 H +HETATM 2980 O HOH A 994 26.080 11.725 25.001 1.00 0.00 O +HETATM 2981 H1 HOH A 994 25.260 11.878 25.471 1.00 0.00 H +HETATM 2982 H2 HOH A 994 26.749 11.691 25.684 1.00 0.00 H +HETATM 2983 O HOH A 995 23.580 21.644 27.973 1.00 0.00 O +HETATM 2984 H1 HOH A 995 24.381 21.128 27.876 1.00 0.00 H +HETATM 2985 H2 HOH A 995 23.803 22.504 27.615 1.00 0.00 H +HETATM 2986 O HOH A 996 26.210 20.362 28.137 1.00 0.00 O +HETATM 2987 H1 HOH A 996 26.165 20.057 29.043 1.00 0.00 H +HETATM 2988 H2 HOH A 996 26.923 21.000 28.131 1.00 0.00 H +HETATM 2989 O HOH A 997 6.964 6.761 5.762 1.00 0.00 O +HETATM 2990 H1 HOH A 997 6.343 7.069 6.422 1.00 0.00 H +HETATM 2991 H2 HOH A 997 6.429 6.260 5.145 1.00 0.00 H +HETATM 2992 O HOH A 998 5.096 7.167 7.982 1.00 0.00 O +HETATM 2993 H1 HOH A 998 5.659 6.874 8.700 1.00 0.00 H +HETATM 2994 H2 HOH A 998 4.376 6.537 7.967 1.00 0.00 H +HETATM 2995 O HOH A 999 13.458 2.646 1.148 1.00 0.00 O +HETATM 2996 H1 HOH A 999 13.341 2.796 2.086 1.00 0.00 H +HETATM 2997 H2 HOH A 999 14.305 2.205 1.079 1.00 0.00 H +HETATM 2998 O HOH A1000 13.472 3.539 3.939 1.00 0.00 O +HETATM 2999 H1 HOH A1000 13.233 4.456 3.798 1.00 0.00 H +HETATM 3000 H2 HOH A1000 14.356 3.572 4.302 1.00 0.00 H +HETATM 3001 O HOH A1001 18.811 27.880 8.599 1.00 0.00 O +HETATM 3002 H1 HOH A1001 18.857 27.051 9.075 1.00 0.00 H +HETATM 3003 H2 HOH A1001 18.619 27.628 7.695 1.00 0.00 H +HETATM 3004 O HOH A1002 19.474 25.298 9.814 1.00 0.00 O +HETATM 3005 H1 HOH A1002 20.301 25.543 10.231 1.00 0.00 H +HETATM 3006 H2 HOH A1002 19.717 24.644 9.160 1.00 0.00 H +HETATM 3007 O HOH A1003 14.571 9.605 6.407 1.00 0.00 O +HETATM 3008 H1 HOH A1003 14.674 8.709 6.725 1.00 0.00 H +HETATM 3009 H2 HOH A1003 15.186 10.119 6.931 1.00 0.00 H +HETATM 3010 O HOH A1004 14.565 7.043 7.826 1.00 0.00 O +HETATM 3011 H1 HOH A1004 13.618 6.927 7.912 1.00 0.00 H +HETATM 3012 H2 HOH A1004 14.881 7.128 8.726 1.00 0.00 H +HETATM 3013 O HOH A1005 7.195 20.102 26.904 1.00 0.00 O +HETATM 3014 H1 HOH A1005 6.672 20.324 26.134 1.00 0.00 H +HETATM 3015 H2 HOH A1005 6.856 19.253 27.188 1.00 0.00 H +HETATM 3016 O HOH A1006 5.187 20.919 24.932 1.00 0.00 O +HETATM 3017 H1 HOH A1006 5.012 21.802 25.262 1.00 0.00 H +HETATM 3018 H2 HOH A1006 4.361 20.451 25.045 1.00 0.00 H +HETATM 3019 O HOH A1007 28.740 18.790 16.193 1.00 0.00 O +HETATM 3020 H1 HOH A1007 28.182 18.435 16.885 1.00 0.00 H +HETATM 3021 H2 HOH A1007 29.614 18.457 16.394 1.00 0.00 H +HETATM 3022 O HOH A1008 27.267 18.119 18.635 1.00 0.00 O +HETATM 3023 H1 HOH A1008 26.872 18.975 18.806 1.00 0.00 H +HETATM 3024 H2 HOH A1008 27.851 17.969 19.378 1.00 0.00 H +HETATM 3025 O HOH A1009 24.731 11.057 19.029 1.00 0.00 O +HETATM 3026 H1 HOH A1009 25.214 11.652 18.456 1.00 0.00 H +HETATM 3027 H2 HOH A1009 25.211 11.078 19.857 1.00 0.00 H +HETATM 3028 O HOH A1010 26.582 12.441 17.228 1.00 0.00 O +HETATM 3029 H1 HOH A1010 26.596 11.801 16.516 1.00 0.00 H +HETATM 3030 H2 HOH A1010 27.477 12.447 17.567 1.00 0.00 H +HETATM 3031 O HOH A1011 6.946 9.100 7.018 1.00 0.00 O +HETATM 3032 H1 HOH A1011 6.839 9.440 6.130 1.00 0.00 H +HETATM 3033 H2 HOH A1011 7.465 9.765 7.470 1.00 0.00 H +HETATM 3034 O HOH A1012 7.163 9.963 4.226 1.00 0.00 O +HETATM 3035 H1 HOH A1012 7.424 9.127 3.837 1.00 0.00 H +HETATM 3036 H2 HOH A1012 7.913 10.540 4.085 1.00 0.00 H +HETATM 3037 O HOH A1013 28.814 27.065 19.350 1.00 0.00 O +HETATM 3038 H1 HOH A1013 28.607 26.220 19.748 1.00 0.00 H +HETATM 3039 H2 HOH A1013 28.629 26.945 18.419 1.00 0.00 H +HETATM 3040 O HOH A1014 28.688 24.313 20.348 1.00 0.00 O +HETATM 3041 H1 HOH A1014 29.518 24.295 20.826 1.00 0.00 H +HETATM 3042 H2 HOH A1014 28.798 23.671 19.647 1.00 0.00 H +HETATM 3043 O HOH A1015 12.706 7.219 10.811 1.00 0.00 O +HETATM 3044 H1 HOH A1015 11.938 7.176 10.242 1.00 0.00 H +HETATM 3045 H2 HOH A1015 12.531 7.957 11.395 1.00 0.00 H +HETATM 3046 O HOH A1016 10.598 7.534 8.801 1.00 0.00 O +HETATM 3047 H1 HOH A1016 11.140 7.478 8.013 1.00 0.00 H +HETATM 3048 H2 HOH A1016 10.242 8.422 8.788 1.00 0.00 H +HETATM 3049 O HOH A1017 16.815 11.831 19.519 1.00 0.00 O +HETATM 3050 H1 HOH A1017 17.589 12.315 19.231 1.00 0.00 H +HETATM 3051 H2 HOH A1017 16.700 12.084 20.435 1.00 0.00 H +HETATM 3052 O HOH A1018 19.474 12.909 18.927 1.00 0.00 O +HETATM 3053 H1 HOH A1018 19.866 12.124 18.541 1.00 0.00 H +HETATM 3054 H2 HOH A1018 19.983 13.068 19.721 1.00 0.00 H +END diff --git a/examples/md_ipi/density_0.03338_init.pdb b/examples/md_ipi/density_0.03338_init.pdb new file mode 100644 index 000000000..681b46d82 --- /dev/null +++ b/examples/md_ipi/density_0.03338_init.pdb @@ -0,0 +1,3056 @@ +CRYST1 31.24 31.24 31.24 90.00 90.00 90.00 P 1 1 +HETATM 1 O HOH A 1 25.175 22.305 16.545 1.00 0.00 O +HETATM 2 H HOH A 1 24.749 22.864 17.195 1.00 0.00 H +HETATM 3 H HOH A 1 25.475 22.910 15.866 1.00 0.00 H +HETATM 4 O HOH A 2 23.436 24.025 18.158 1.00 0.00 O +HETATM 5 H HOH A 2 22.664 23.459 18.191 1.00 0.00 H +HETATM 6 H HOH A 2 23.149 24.800 17.676 1.00 0.00 H +HETATM 7 O HOH A 3 8.666 17.980 15.216 1.00 0.00 O +HETATM 8 H HOH A 3 9.352 18.623 15.036 1.00 0.00 H +HETATM 9 H HOH A 3 9.137 17.208 15.531 1.00 0.00 H +HETATM 10 O HOH A 4 10.852 19.637 14.187 1.00 0.00 O +HETATM 11 H HOH A 4 10.489 19.836 13.324 1.00 0.00 H +HETATM 12 H HOH A 4 11.639 19.124 14.007 1.00 0.00 H +HETATM 13 O HOH A 5 12.463 22.545 14.108 1.00 0.00 O +HETATM 14 H HOH A 5 13.157 22.267 14.706 1.00 0.00 H +HETATM 15 H HOH A 5 12.379 21.822 13.486 1.00 0.00 H +HETATM 16 O HOH A 6 14.939 21.843 15.510 1.00 0.00 O +HETATM 17 H HOH A 6 15.392 22.683 15.430 1.00 0.00 H +HETATM 18 H HOH A 6 15.475 21.230 15.008 1.00 0.00 H +HETATM 19 O HOH A 7 28.388 4.837 10.557 1.00 0.00 O +HETATM 20 H HOH A 7 28.901 5.392 9.970 1.00 0.00 H +HETATM 21 H HOH A 7 28.756 3.961 10.442 1.00 0.00 H +HETATM 22 O HOH A 8 29.631 6.303 8.346 1.00 0.00 O +HETATM 23 H HOH A 8 28.842 6.702 7.976 1.00 0.00 H +HETATM 24 H HOH A 8 29.950 5.718 7.660 1.00 0.00 H +HETATM 25 O HOH A 9 1.627 18.594 7.581 1.00 0.00 O +HETATM 26 H HOH A 9 1.533 17.842 8.166 1.00 0.00 H +HETATM 27 H HOH A 9 1.127 19.292 8.005 1.00 0.00 H +HETATM 28 O HOH A 10 0.814 16.247 9.136 1.00 0.00 O +HETATM 29 H HOH A 10 0.582 15.667 8.410 1.00 0.00 H +HETATM 30 H HOH A 10 -0.008 16.392 9.603 1.00 0.00 H +HETATM 31 O HOH A 11 6.555 24.911 4.695 1.00 0.00 O +HETATM 32 H HOH A 11 6.717 25.684 5.236 1.00 0.00 H +HETATM 33 H HOH A 11 6.980 24.194 5.165 1.00 0.00 H +HETATM 34 O HOH A 12 7.580 27.256 6.120 1.00 0.00 O +HETATM 35 H HOH A 12 7.874 27.767 5.365 1.00 0.00 H +HETATM 36 H HOH A 12 8.381 27.061 6.606 1.00 0.00 H +HETATM 37 O HOH A 13 22.252 2.396 24.356 1.00 0.00 O +HETATM 38 H HOH A 13 21.446 2.242 24.849 1.00 0.00 H +HETATM 39 H HOH A 13 21.960 2.519 23.452 1.00 0.00 H +HETATM 40 O HOH A 14 19.817 1.393 25.641 1.00 0.00 O +HETATM 41 H HOH A 14 20.190 0.626 26.077 1.00 0.00 H +HETATM 42 H HOH A 14 19.197 1.034 25.007 1.00 0.00 H +HETATM 43 O HOH A 15 27.387 20.314 2.397 1.00 0.00 O +HETATM 44 H HOH A 15 28.249 20.472 2.782 1.00 0.00 H +HETATM 45 H HOH A 15 27.342 20.915 1.654 1.00 0.00 H +HETATM 46 O HOH A 16 29.777 21.270 3.798 1.00 0.00 O +HETATM 47 H HOH A 16 29.409 21.340 4.679 1.00 0.00 H +HETATM 48 H HOH A 16 30.000 22.168 3.557 1.00 0.00 H +HETATM 49 O HOH A 17 24.758 28.817 12.939 1.00 0.00 O +HETATM 50 H HOH A 17 25.054 27.908 12.983 1.00 0.00 H +HETATM 51 H HOH A 17 24.709 29.099 13.852 1.00 0.00 H +HETATM 52 O HOH A 18 25.118 25.923 13.222 1.00 0.00 O +HETATM 53 H HOH A 18 24.430 25.633 12.622 1.00 0.00 H +HETATM 54 H HOH A 18 24.839 25.608 14.081 1.00 0.00 H +HETATM 55 O HOH A 19 1.251 26.111 29.064 1.00 0.00 O +HETATM 56 H HOH A 19 2.177 26.071 28.827 1.00 0.00 H +HETATM 57 H HOH A 19 1.250 26.314 30.000 1.00 0.00 H +HETATM 58 O HOH A 20 4.070 25.471 28.590 1.00 0.00 O +HETATM 59 H HOH A 20 3.955 24.637 28.133 1.00 0.00 H +HETATM 60 H HOH A 20 4.529 25.243 29.398 1.00 0.00 H +HETATM 61 O HOH A 21 27.389 13.595 26.581 1.00 0.00 O +HETATM 62 H HOH A 21 26.487 13.857 26.767 1.00 0.00 H +HETATM 63 H HOH A 21 27.584 13.993 25.732 1.00 0.00 H +HETATM 64 O HOH A 22 24.491 13.985 26.773 1.00 0.00 O +HETATM 65 H HOH A 22 24.239 13.089 26.998 1.00 0.00 H +HETATM 66 H HOH A 22 24.091 14.142 25.918 1.00 0.00 H +HETATM 67 O HOH A 23 27.106 9.133 3.515 1.00 0.00 O +HETATM 68 H HOH A 23 27.018 9.921 2.979 1.00 0.00 H +HETATM 69 H HOH A 23 26.711 9.367 4.355 1.00 0.00 H +HETATM 70 O HOH A 24 27.283 11.738 2.186 1.00 0.00 O +HETATM 71 H HOH A 24 28.202 11.701 1.918 1.00 0.00 H +HETATM 72 H HOH A 24 27.242 12.463 2.808 1.00 0.00 H +HETATM 73 O HOH A 25 15.513 14.065 29.610 1.00 0.00 O +HETATM 74 H HOH A 25 16.141 13.387 29.362 1.00 0.00 H +HETATM 75 H HOH A 25 16.047 14.757 30.000 1.00 0.00 H +HETATM 76 O HOH A 26 17.435 11.862 29.412 1.00 0.00 O +HETATM 77 H HOH A 26 16.909 11.175 29.823 1.00 0.00 H +HETATM 78 H HOH A 26 18.180 11.981 30.000 1.00 0.00 H +HETATM 79 O HOH A 27 6.539 15.263 11.697 1.00 0.00 O +HETATM 80 H HOH A 27 6.868 14.982 12.551 1.00 0.00 H +HETATM 81 H HOH A 27 7.101 15.998 11.452 1.00 0.00 H +HETATM 82 O HOH A 28 7.261 14.865 14.509 1.00 0.00 O +HETATM 83 H HOH A 28 6.379 14.852 14.884 1.00 0.00 H +HETATM 84 H HOH A 28 7.674 15.640 14.888 1.00 0.00 H +HETATM 85 O HOH A 29 29.126 10.153 8.629 1.00 0.00 O +HETATM 86 H HOH A 29 29.255 10.375 7.707 1.00 0.00 H +HETATM 87 H HOH A 29 29.915 9.670 8.873 1.00 0.00 H +HETATM 88 O HOH A 30 29.378 10.281 5.713 1.00 0.00 O +HETATM 89 H HOH A 30 28.504 9.969 5.479 1.00 0.00 H +HETATM 90 H HOH A 30 29.973 9.613 5.373 1.00 0.00 H +HETATM 91 O HOH A 31 15.008 7.594 19.567 1.00 0.00 O +HETATM 92 H HOH A 31 15.119 7.399 20.497 1.00 0.00 H +HETATM 93 H HOH A 31 14.063 7.698 19.454 1.00 0.00 H +HETATM 94 O HOH A 32 15.170 6.470 22.267 1.00 0.00 O +HETATM 95 H HOH A 32 15.742 5.725 22.080 1.00 0.00 H +HETATM 96 H HOH A 32 14.343 6.077 22.544 1.00 0.00 H +HETATM 97 O HOH A 33 24.123 15.176 10.909 1.00 0.00 O +HETATM 98 H HOH A 33 24.901 15.658 10.628 1.00 0.00 H +HETATM 99 H HOH A 33 24.203 14.322 10.485 1.00 0.00 H +HETATM 100 O HOH A 34 26.215 16.717 9.555 1.00 0.00 O +HETATM 101 H HOH A 34 25.696 17.485 9.315 1.00 0.00 H +HETATM 102 H HOH A 34 26.467 16.325 8.719 1.00 0.00 H +HETATM 103 O HOH A 35 25.842 2.926 0.685 1.00 0.00 O +HETATM 104 H HOH A 35 26.459 3.173 1.374 1.00 0.00 H +HETATM 105 H HOH A 35 25.971 3.581 -0.000 1.00 0.00 H +HETATM 106 O HOH A 36 27.340 4.088 2.918 1.00 0.00 O +HETATM 107 H HOH A 36 26.667 4.020 3.596 1.00 0.00 H +HETATM 108 H HOH A 36 27.478 5.029 2.809 1.00 0.00 H +HETATM 109 O HOH A 37 26.934 22.974 29.101 1.00 0.00 O +HETATM 110 H HOH A 37 27.133 23.762 28.595 1.00 0.00 H +HETATM 111 H HOH A 37 26.829 23.286 30.000 1.00 0.00 H +HETATM 112 O HOH A 38 28.069 25.329 27.778 1.00 0.00 O +HETATM 113 H HOH A 38 28.814 24.908 27.348 1.00 0.00 H +HETATM 114 H HOH A 38 28.463 25.938 28.402 1.00 0.00 H +HETATM 115 O HOH A 39 21.401 21.808 8.377 1.00 0.00 O +HETATM 116 H HOH A 39 20.915 21.320 7.713 1.00 0.00 H +HETATM 117 H HOH A 39 21.403 22.711 8.059 1.00 0.00 H +HETATM 118 O HOH A 40 20.402 20.350 6.040 1.00 0.00 O +HETATM 119 H HOH A 40 21.077 19.672 5.993 1.00 0.00 H +HETATM 120 H HOH A 40 20.506 20.852 5.231 1.00 0.00 H +HETATM 121 O HOH A 41 17.146 7.120 23.040 1.00 0.00 O +HETATM 122 H HOH A 41 17.808 7.642 22.587 1.00 0.00 H +HETATM 123 H HOH A 41 17.192 7.412 23.951 1.00 0.00 H +HETATM 124 O HOH A 42 19.546 8.349 21.894 1.00 0.00 O +HETATM 125 H HOH A 42 19.915 7.575 21.468 1.00 0.00 H +HETATM 126 H HOH A 42 20.185 8.585 22.565 1.00 0.00 H +HETATM 127 O HOH A 43 21.518 29.905 1.168 1.00 0.00 O +HETATM 128 H HOH A 43 20.603 29.910 1.447 1.00 0.00 H +HETATM 129 H HOH A 43 21.659 29.024 0.819 1.00 0.00 H +HETATM 130 O HOH A 44 18.913 29.624 2.478 1.00 0.00 O +HETATM 131 H HOH A 44 19.138 30.000 3.329 1.00 0.00 H +HETATM 132 H HOH A 44 18.701 28.710 2.666 1.00 0.00 H +HETATM 133 O HOH A 45 28.600 28.373 12.620 1.00 0.00 O +HETATM 134 H HOH A 45 28.490 27.995 13.493 1.00 0.00 H +HETATM 135 H HOH A 45 28.749 27.619 12.049 1.00 0.00 H +HETATM 136 O HOH A 46 28.839 27.167 15.280 1.00 0.00 O +HETATM 137 H HOH A 46 29.457 27.789 15.665 1.00 0.00 H +HETATM 138 H HOH A 46 29.314 26.337 15.257 1.00 0.00 H +HETATM 139 O HOH A 47 0.133 7.561 21.579 1.00 0.00 O +HETATM 140 H HOH A 47 0.402 6.783 22.067 1.00 0.00 H +HETATM 141 H HOH A 47 -0.005 7.249 20.685 1.00 0.00 H +HETATM 142 O HOH A 48 1.466 5.265 22.818 1.00 0.00 O +HETATM 143 H HOH A 48 2.210 5.724 23.209 1.00 0.00 H +HETATM 144 H HOH A 48 1.857 4.682 22.167 1.00 0.00 H +HETATM 145 O HOH A 49 26.542 3.942 23.693 1.00 0.00 O +HETATM 146 H HOH A 49 27.375 3.926 24.163 1.00 0.00 H +HETATM 147 H HOH A 49 26.763 3.673 22.801 1.00 0.00 H +HETATM 148 O HOH A 50 29.192 4.392 24.859 1.00 0.00 O +HETATM 149 H HOH A 50 29.041 5.263 25.228 1.00 0.00 H +HETATM 150 H HOH A 50 29.862 4.525 24.189 1.00 0.00 H +HETATM 151 O HOH A 51 10.648 21.636 11.400 1.00 0.00 O +HETATM 152 H HOH A 51 11.599 21.644 11.297 1.00 0.00 H +HETATM 153 H HOH A 51 10.505 21.800 12.333 1.00 0.00 H +HETATM 154 O HOH A 52 13.533 21.132 11.314 1.00 0.00 O +HETATM 155 H HOH A 52 13.522 20.313 10.816 1.00 0.00 H +HETATM 156 H HOH A 52 13.882 20.889 12.171 1.00 0.00 H +HETATM 157 O HOH A 53 21.644 12.803 10.659 1.00 0.00 O +HETATM 158 H HOH A 53 21.097 13.432 11.130 1.00 0.00 H +HETATM 159 H HOH A 53 21.173 12.640 9.842 1.00 0.00 H +HETATM 160 O HOH A 54 19.645 14.269 12.222 1.00 0.00 O +HETATM 161 H HOH A 54 19.688 13.755 13.029 1.00 0.00 H +HETATM 162 H HOH A 54 18.757 14.129 11.893 1.00 0.00 H +HETATM 163 O HOH A 55 2.391 20.333 17.493 1.00 0.00 O +HETATM 164 H HOH A 55 3.058 20.789 18.006 1.00 0.00 H +HETATM 165 H HOH A 55 1.676 20.965 17.412 1.00 0.00 H +HETATM 166 O HOH A 56 4.092 21.605 19.511 1.00 0.00 O +HETATM 167 H HOH A 56 4.200 20.858 20.101 1.00 0.00 H +HETATM 168 H HOH A 56 3.614 22.254 20.028 1.00 0.00 H +HETATM 169 O HOH A 57 7.713 2.571 17.467 1.00 0.00 O +HETATM 170 H HOH A 57 8.381 3.171 17.798 1.00 0.00 H +HETATM 171 H HOH A 57 7.070 2.514 18.174 1.00 0.00 H +HETATM 172 O HOH A 58 9.934 3.954 18.786 1.00 0.00 O +HETATM 173 H HOH A 58 10.642 3.358 18.538 1.00 0.00 H +HETATM 174 H HOH A 58 9.884 3.888 19.739 1.00 0.00 H +HETATM 175 O HOH A 59 29.430 3.793 19.811 1.00 0.00 O +HETATM 176 H HOH A 59 28.521 3.507 19.712 1.00 0.00 H +HETATM 177 H HOH A 59 29.447 4.254 20.649 1.00 0.00 H +HETATM 178 O HOH A 60 26.552 3.468 19.364 1.00 0.00 O +HETATM 179 H HOH A 60 26.506 3.805 18.469 1.00 0.00 H +HETATM 180 H HOH A 60 26.035 4.085 19.882 1.00 0.00 H +HETATM 181 O HOH A 61 5.741 19.128 6.617 1.00 0.00 O +HETATM 182 H HOH A 61 6.589 19.285 7.032 1.00 0.00 H +HETATM 183 H HOH A 61 5.956 18.760 5.760 1.00 0.00 H +HETATM 184 O HOH A 62 8.358 20.068 7.541 1.00 0.00 O +HETATM 185 H HOH A 62 8.111 20.959 7.791 1.00 0.00 H +HETATM 186 H HOH A 62 8.975 20.182 6.818 1.00 0.00 H +HETATM 187 O HOH A 63 16.833 7.327 12.868 1.00 0.00 O +HETATM 188 H HOH A 63 17.503 6.702 13.144 1.00 0.00 H +HETATM 189 H HOH A 63 17.251 7.834 12.171 1.00 0.00 H +HETATM 190 O HOH A 64 19.110 5.865 13.992 1.00 0.00 O +HETATM 191 H HOH A 64 18.972 6.072 14.917 1.00 0.00 H +HETATM 192 H HOH A 64 19.946 6.277 13.774 1.00 0.00 H +HETATM 193 O HOH A 65 10.448 22.006 8.592 1.00 0.00 O +HETATM 194 H HOH A 65 9.736 21.720 9.165 1.00 0.00 H +HETATM 195 H HOH A 65 10.130 21.830 7.707 1.00 0.00 H +HETATM 196 O HOH A 66 8.469 20.600 10.233 1.00 0.00 O +HETATM 197 H HOH A 66 9.070 20.103 10.789 1.00 0.00 H +HETATM 198 H HOH A 66 7.996 19.934 9.734 1.00 0.00 H +HETATM 199 O HOH A 67 9.638 7.195 13.398 1.00 0.00 O +HETATM 200 H HOH A 67 9.505 7.014 12.467 1.00 0.00 H +HETATM 201 H HOH A 67 10.582 7.327 13.485 1.00 0.00 H +HETATM 202 O HOH A 68 9.431 6.118 10.681 1.00 0.00 O +HETATM 203 H HOH A 68 8.889 5.351 10.870 1.00 0.00 H +HETATM 204 H HOH A 68 10.262 5.757 10.372 1.00 0.00 H +HETATM 205 O HOH A 69 27.781 11.682 9.460 1.00 0.00 O +HETATM 206 H HOH A 69 26.883 11.579 9.774 1.00 0.00 H +HETATM 207 H HOH A 69 27.692 11.818 8.517 1.00 0.00 H +HETATM 208 O HOH A 70 25.076 10.835 10.201 1.00 0.00 O +HETATM 209 H HOH A 70 25.302 10.049 10.699 1.00 0.00 H +HETATM 210 H HOH A 70 24.581 10.511 9.449 1.00 0.00 H +HETATM 211 O HOH A 71 19.448 22.986 23.278 1.00 0.00 O +HETATM 212 H HOH A 71 19.265 22.883 24.212 1.00 0.00 H +HETATM 213 H HOH A 71 18.642 23.354 22.915 1.00 0.00 H +HETATM 214 O HOH A 72 18.591 22.208 25.970 1.00 0.00 O +HETATM 215 H HOH A 72 18.919 21.309 25.972 1.00 0.00 H +HETATM 216 H HOH A 72 17.640 22.119 26.034 1.00 0.00 H +HETATM 217 O HOH A 73 24.069 17.897 6.744 1.00 0.00 O +HETATM 218 H HOH A 73 24.797 17.437 6.327 1.00 0.00 H +HETATM 219 H HOH A 73 24.304 17.930 7.671 1.00 0.00 H +HETATM 220 O HOH A 74 26.051 16.016 5.687 1.00 0.00 O +HETATM 221 H HOH A 74 25.457 15.431 5.215 1.00 0.00 H +HETATM 222 H HOH A 74 26.432 15.471 6.375 1.00 0.00 H +HETATM 223 O HOH A 75 5.267 14.098 26.296 1.00 0.00 O +HETATM 224 H HOH A 75 4.779 14.829 26.675 1.00 0.00 H +HETATM 225 H HOH A 75 5.581 13.601 27.051 1.00 0.00 H +HETATM 226 O HOH A 76 4.295 16.558 27.557 1.00 0.00 O +HETATM 227 H HOH A 76 4.744 17.193 26.999 1.00 0.00 H +HETATM 228 H HOH A 76 4.672 16.690 28.427 1.00 0.00 H +HETATM 229 O HOH A 77 26.889 12.793 28.975 1.00 0.00 O +HETATM 230 H HOH A 77 26.397 11.979 28.875 1.00 0.00 H +HETATM 231 H HOH A 77 27.389 12.675 29.783 1.00 0.00 H +HETATM 232 O HOH A 78 25.040 10.523 29.075 1.00 0.00 O +HETATM 233 H HOH A 78 24.222 10.995 28.912 1.00 0.00 H +HETATM 234 H HOH A 78 24.945 10.175 29.961 1.00 0.00 H +HETATM 235 O HOH A 79 27.108 20.663 12.545 1.00 0.00 O +HETATM 236 H HOH A 79 27.967 21.067 12.665 1.00 0.00 H +HETATM 237 H HOH A 79 27.144 20.275 11.670 1.00 0.00 H +HETATM 238 O HOH A 80 29.527 22.315 12.572 1.00 0.00 O +HETATM 239 H HOH A 80 29.138 23.136 12.874 1.00 0.00 H +HETATM 240 H HOH A 80 29.842 22.506 11.689 1.00 0.00 H +HETATM 241 O HOH A 81 15.369 6.421 17.677 1.00 0.00 O +HETATM 242 H HOH A 81 15.479 6.016 16.816 1.00 0.00 H +HETATM 243 H HOH A 81 16.230 6.347 18.089 1.00 0.00 H +HETATM 244 O HOH A 82 15.674 4.686 15.336 1.00 0.00 O +HETATM 245 H HOH A 82 14.884 4.156 15.445 1.00 0.00 H +HETATM 246 H HOH A 82 16.397 4.067 15.438 1.00 0.00 H +HETATM 247 O HOH A 83 13.390 27.805 1.684 1.00 0.00 O +HETATM 248 H HOH A 83 12.880 27.091 2.064 1.00 0.00 H +HETATM 249 H HOH A 83 14.199 27.822 2.195 1.00 0.00 H +HETATM 250 O HOH A 84 11.716 25.996 3.267 1.00 0.00 O +HETATM 251 H HOH A 84 10.930 26.541 3.326 1.00 0.00 H +HETATM 252 H HOH A 84 12.024 25.917 4.169 1.00 0.00 H +HETATM 253 O HOH A 85 19.050 18.937 20.460 1.00 0.00 O +HETATM 254 H HOH A 85 18.461 19.586 20.077 1.00 0.00 H +HETATM 255 H HOH A 85 18.470 18.310 20.891 1.00 0.00 H +HETATM 256 O HOH A 86 17.206 21.123 19.825 1.00 0.00 O +HETATM 257 H HOH A 86 17.715 21.851 20.185 1.00 0.00 H +HETATM 258 H HOH A 86 16.414 21.094 20.361 1.00 0.00 H +HETATM 259 O HOH A 87 0.927 3.096 19.204 1.00 0.00 O +HETATM 260 H HOH A 87 0.984 3.974 18.828 1.00 0.00 H +HETATM 261 H HOH A 87 -0.000 2.867 19.143 1.00 0.00 H +HETATM 262 O HOH A 88 0.886 5.953 18.559 1.00 0.00 O +HETATM 263 H HOH A 88 1.400 6.276 19.300 1.00 0.00 H +HETATM 264 H HOH A 88 0.018 6.338 18.681 1.00 0.00 H +HETATM 265 O HOH A 89 27.009 10.380 18.760 1.00 0.00 O +HETATM 266 H HOH A 89 27.698 9.809 19.099 1.00 0.00 H +HETATM 267 H HOH A 89 26.870 10.083 17.861 1.00 0.00 H +HETATM 268 O HOH A 90 29.471 8.967 19.486 1.00 0.00 O +HETATM 269 H HOH A 90 29.969 9.711 19.826 1.00 0.00 H +HETATM 270 H HOH A 90 29.961 8.679 18.716 1.00 0.00 H +HETATM 271 O HOH A 91 27.639 8.241 6.809 1.00 0.00 O +HETATM 272 H HOH A 91 27.261 8.569 7.625 1.00 0.00 H +HETATM 273 H HOH A 91 27.210 7.397 6.668 1.00 0.00 H +HETATM 274 O HOH A 92 26.840 8.867 9.557 1.00 0.00 O +HETATM 275 H HOH A 92 27.704 9.075 9.915 1.00 0.00 H +HETATM 276 H HOH A 92 26.560 8.088 10.037 1.00 0.00 H +HETATM 277 O HOH A 93 11.165 29.212 7.517 1.00 0.00 O +HETATM 278 H HOH A 93 12.067 29.318 7.818 1.00 0.00 H +HETATM 279 H HOH A 93 10.715 30.000 7.825 1.00 0.00 H +HETATM 280 O HOH A 94 13.715 29.379 8.949 1.00 0.00 O +HETATM 281 H HOH A 94 13.736 28.492 9.311 1.00 0.00 H +HETATM 282 H HOH A 94 13.662 29.951 9.715 1.00 0.00 H +HETATM 283 O HOH A 95 3.036 20.745 12.672 1.00 0.00 O +HETATM 284 H HOH A 95 2.823 20.245 11.885 1.00 0.00 H +HETATM 285 H HOH A 95 3.991 20.711 12.728 1.00 0.00 H +HETATM 286 O HOH A 96 2.485 18.754 10.595 1.00 0.00 O +HETATM 287 H HOH A 96 1.816 18.246 11.056 1.00 0.00 H +HETATM 288 H HOH A 96 3.213 18.144 10.479 1.00 0.00 H +HETATM 289 O HOH A 97 10.755 18.042 12.079 1.00 0.00 O +HETATM 290 H HOH A 97 10.520 17.714 11.211 1.00 0.00 H +HETATM 291 H HOH A 97 11.711 18.084 12.069 1.00 0.00 H +HETATM 292 O HOH A 98 10.196 16.527 9.635 1.00 0.00 O +HETATM 293 H HOH A 98 9.605 15.870 10.004 1.00 0.00 H +HETATM 294 H HOH A 98 10.957 16.028 9.338 1.00 0.00 H +HETATM 295 O HOH A 99 21.620 21.445 25.219 1.00 0.00 O +HETATM 296 H HOH A 99 22.188 21.129 24.518 1.00 0.00 H +HETATM 297 H HOH A 99 22.083 22.201 25.581 1.00 0.00 H +HETATM 298 O HOH A 100 23.671 20.252 23.501 1.00 0.00 O +HETATM 299 H HOH A 100 23.614 19.348 23.814 1.00 0.00 H +HETATM 300 H HOH A 100 24.553 20.536 23.742 1.00 0.00 H +HETATM 301 O HOH A 101 16.449 27.071 26.096 1.00 0.00 O +HETATM 302 H HOH A 101 16.758 27.663 26.781 1.00 0.00 H +HETATM 303 H HOH A 101 17.042 27.223 25.360 1.00 0.00 H +HETATM 304 O HOH A 102 17.128 29.291 27.883 1.00 0.00 O +HETATM 305 H HOH A 102 16.244 29.619 28.049 1.00 0.00 H +HETATM 306 H HOH A 102 17.569 30.003 27.421 1.00 0.00 H +HETATM 307 O HOH A 103 23.163 0.135 10.057 1.00 0.00 O +HETATM 308 H HOH A 103 23.826 0.824 10.036 1.00 0.00 H +HETATM 309 H HOH A 103 22.929 -0.001 9.138 1.00 0.00 H +HETATM 310 O HOH A 104 24.744 2.598 9.915 1.00 0.00 O +HETATM 311 H HOH A 104 24.300 3.094 10.604 1.00 0.00 H +HETATM 312 H HOH A 104 24.572 3.090 9.113 1.00 0.00 H +HETATM 313 O HOH A 105 20.635 6.807 23.779 1.00 0.00 O +HETATM 314 H HOH A 105 20.202 5.984 24.007 1.00 0.00 H +HETATM 315 H HOH A 105 21.114 7.054 24.570 1.00 0.00 H +HETATM 316 O HOH A 106 18.940 4.627 24.759 1.00 0.00 O +HETATM 317 H HOH A 106 18.099 4.934 24.419 1.00 0.00 H +HETATM 318 H HOH A 106 18.839 4.649 25.710 1.00 0.00 H +HETATM 319 O HOH A 107 23.557 5.499 28.413 1.00 0.00 O +HETATM 320 H HOH A 107 23.431 6.319 28.891 1.00 0.00 H +HETATM 321 H HOH A 107 23.761 5.770 27.518 1.00 0.00 H +HETATM 322 O HOH A 108 22.657 8.015 29.614 1.00 0.00 O +HETATM 323 H HOH A 108 21.837 7.705 30.001 1.00 0.00 H +HETATM 324 H HOH A 108 22.388 8.653 28.954 1.00 0.00 H +HETATM 325 O HOH A 109 9.191 17.586 7.989 1.00 0.00 O +HETATM 326 H HOH A 109 10.056 17.875 7.699 1.00 0.00 H +HETATM 327 H HOH A 109 8.943 18.211 8.669 1.00 0.00 H +HETATM 328 O HOH A 110 12.023 18.223 7.590 1.00 0.00 O +HETATM 329 H HOH A 110 12.381 17.338 7.658 1.00 0.00 H +HETATM 330 H HOH A 110 12.395 18.693 8.336 1.00 0.00 H +HETATM 331 O HOH A 111 29.214 6.787 4.684 1.00 0.00 O +HETATM 332 H HOH A 111 28.887 6.074 5.233 1.00 0.00 H +HETATM 333 H HOH A 111 28.765 6.671 3.847 1.00 0.00 H +HETATM 334 O HOH A 112 28.578 4.279 6.059 1.00 0.00 O +HETATM 335 H HOH A 112 29.463 4.034 6.330 1.00 0.00 H +HETATM 336 H HOH A 112 28.312 3.591 5.449 1.00 0.00 H +HETATM 337 O HOH A 113 3.798 12.379 9.475 1.00 0.00 O +HETATM 338 H HOH A 113 4.627 11.909 9.387 1.00 0.00 H +HETATM 339 H HOH A 113 3.692 12.506 10.418 1.00 0.00 H +HETATM 340 O HOH A 114 6.029 10.483 9.371 1.00 0.00 O +HETATM 341 H HOH A 114 5.640 9.834 8.783 1.00 0.00 H +HETATM 342 H HOH A 114 6.145 10.018 10.199 1.00 0.00 H +HETATM 343 O HOH A 115 26.692 30.002 17.094 1.00 0.00 O +HETATM 344 H HOH A 115 26.355 29.414 17.769 1.00 0.00 H +HETATM 345 H HOH A 115 26.686 29.479 16.293 1.00 0.00 H +HETATM 346 O HOH A 116 26.188 27.970 19.143 1.00 0.00 O +HETATM 347 H HOH A 116 26.905 28.187 19.741 1.00 0.00 H +HETATM 348 H HOH A 116 26.390 27.088 18.833 1.00 0.00 H +HETATM 349 O HOH A 117 19.996 9.604 6.531 1.00 0.00 O +HETATM 350 H HOH A 117 20.342 8.825 6.097 1.00 0.00 H +HETATM 351 H HOH A 117 20.258 9.505 7.447 1.00 0.00 H +HETATM 352 O HOH A 118 20.607 6.953 5.443 1.00 0.00 O +HETATM 353 H HOH A 118 19.769 6.777 5.013 1.00 0.00 H +HETATM 354 H HOH A 118 20.671 6.288 6.129 1.00 0.00 H +HETATM 355 O HOH A 119 26.521 21.500 6.873 1.00 0.00 O +HETATM 356 H HOH A 119 26.152 22.058 7.557 1.00 0.00 H +HETATM 357 H HOH A 119 27.467 21.629 6.942 1.00 0.00 H +HETATM 358 O HOH A 120 25.498 23.637 8.597 1.00 0.00 O +HETATM 359 H HOH A 120 24.860 24.017 7.993 1.00 0.00 H +HETATM 360 H HOH A 120 26.144 24.329 8.735 1.00 0.00 H +HETATM 361 O HOH A 121 1.945 8.398 14.854 1.00 0.00 O +HETATM 362 H HOH A 121 1.790 8.056 15.734 1.00 0.00 H +HETATM 363 H HOH A 121 2.845 8.723 14.877 1.00 0.00 H +HETATM 364 O HOH A 122 1.411 7.906 17.692 1.00 0.00 O +HETATM 365 H HOH A 122 0.578 8.373 17.766 1.00 0.00 H +HETATM 366 H HOH A 122 2.010 8.389 18.261 1.00 0.00 H +HETATM 367 O HOH A 123 27.303 11.704 22.846 1.00 0.00 O +HETATM 368 H HOH A 123 27.807 11.066 22.341 1.00 0.00 H +HETATM 369 H HOH A 123 27.811 11.832 23.647 1.00 0.00 H +HETATM 370 O HOH A 124 28.619 9.367 21.666 1.00 0.00 O +HETATM 371 H HOH A 124 27.842 8.833 21.500 1.00 0.00 H +HETATM 372 H HOH A 124 29.120 8.871 22.314 1.00 0.00 H +HETATM 373 O HOH A 125 26.904 3.221 11.445 1.00 0.00 O +HETATM 374 H HOH A 125 26.527 3.805 12.103 1.00 0.00 H +HETATM 375 H HOH A 125 26.592 3.568 10.609 1.00 0.00 H +HETATM 376 O HOH A 126 25.264 4.711 13.362 1.00 0.00 O +HETATM 377 H HOH A 126 24.950 3.974 13.887 1.00 0.00 H +HETATM 378 H HOH A 126 24.476 5.073 12.957 1.00 0.00 H +HETATM 379 O HOH A 127 14.087 10.230 2.306 1.00 0.00 O +HETATM 380 H HOH A 127 13.438 10.191 3.008 1.00 0.00 H +HETATM 381 H HOH A 127 14.316 9.316 2.139 1.00 0.00 H +HETATM 382 O HOH A 128 12.556 10.020 4.795 1.00 0.00 O +HETATM 383 H HOH A 128 13.011 10.694 5.302 1.00 0.00 H +HETATM 384 H HOH A 128 12.736 9.204 5.261 1.00 0.00 H +HETATM 385 O HOH A 129 15.695 17.576 19.226 1.00 0.00 O +HETATM 386 H HOH A 129 15.677 16.793 18.676 1.00 0.00 H +HETATM 387 H HOH A 129 16.041 17.273 20.065 1.00 0.00 H +HETATM 388 O HOH A 130 15.166 15.046 17.845 1.00 0.00 O +HETATM 389 H HOH A 130 14.266 15.219 17.568 1.00 0.00 H +HETATM 390 H HOH A 130 15.096 14.312 18.454 1.00 0.00 H +HETATM 391 O HOH A 131 21.987 24.075 15.925 1.00 0.00 O +HETATM 392 H HOH A 131 22.790 23.798 15.483 1.00 0.00 H +HETATM 393 H HOH A 131 21.582 23.260 16.220 1.00 0.00 H +HETATM 394 O HOH A 132 24.089 23.087 14.139 1.00 0.00 O +HETATM 395 H HOH A 132 23.901 23.635 13.377 1.00 0.00 H +HETATM 396 H HOH A 132 23.919 22.193 13.842 1.00 0.00 H +HETATM 397 O HOH A 133 12.024 25.525 14.519 1.00 0.00 O +HETATM 398 H HOH A 133 12.019 24.781 13.917 1.00 0.00 H +HETATM 399 H HOH A 133 11.110 25.805 14.563 1.00 0.00 H +HETATM 400 O HOH A 134 11.970 23.652 12.267 1.00 0.00 O +HETATM 401 H HOH A 134 12.706 24.005 11.767 1.00 0.00 H +HETATM 402 H HOH A 134 11.208 23.787 11.704 1.00 0.00 H +HETATM 403 O HOH A 135 20.349 29.059 23.079 1.00 0.00 O +HETATM 404 H HOH A 135 20.659 28.268 23.519 1.00 0.00 H +HETATM 405 H HOH A 135 21.052 29.696 23.207 1.00 0.00 H +HETATM 406 O HOH A 136 21.144 26.912 24.908 1.00 0.00 O +HETATM 407 H HOH A 136 20.313 26.801 25.370 1.00 0.00 H +HETATM 408 H HOH A 136 21.755 27.218 25.578 1.00 0.00 H +HETATM 409 O HOH A 137 15.082 16.412 10.612 1.00 0.00 O +HETATM 410 H HOH A 137 14.907 16.863 11.437 1.00 0.00 H +HETATM 411 H HOH A 137 16.014 16.557 10.451 1.00 0.00 H +HETATM 412 O HOH A 138 14.556 18.270 12.815 1.00 0.00 O +HETATM 413 H HOH A 138 13.785 18.709 12.453 1.00 0.00 H +HETATM 414 H HOH A 138 15.220 18.957 12.873 1.00 0.00 H +HETATM 415 O HOH A 139 25.564 10.730 13.348 1.00 0.00 O +HETATM 416 H HOH A 139 26.286 11.066 12.817 1.00 0.00 H +HETATM 417 H HOH A 139 25.303 11.470 13.896 1.00 0.00 H +HETATM 418 O HOH A 140 28.084 11.690 12.202 1.00 0.00 O +HETATM 419 H HOH A 140 28.632 10.930 12.402 1.00 0.00 H +HETATM 420 H HOH A 140 28.464 12.404 12.715 1.00 0.00 H +HETATM 421 O HOH A 141 24.845 14.200 19.827 1.00 0.00 O +HETATM 422 H HOH A 141 24.141 14.034 19.201 1.00 0.00 H +HETATM 423 H HOH A 141 24.522 13.841 20.653 1.00 0.00 H +HETATM 424 O HOH A 142 22.434 14.140 18.163 1.00 0.00 O +HETATM 425 H HOH A 142 22.457 15.043 17.843 1.00 0.00 H +HETATM 426 H HOH A 142 21.635 14.090 18.688 1.00 0.00 H +HETATM 427 O HOH A 143 17.784 12.042 14.165 1.00 0.00 O +HETATM 428 H HOH A 143 17.460 12.912 13.933 1.00 0.00 H +HETATM 429 H HOH A 143 17.350 11.838 14.994 1.00 0.00 H +HETATM 430 O HOH A 144 17.168 14.889 13.852 1.00 0.00 O +HETATM 431 H HOH A 144 18.053 15.210 13.674 1.00 0.00 H +HETATM 432 H HOH A 144 16.924 15.298 14.682 1.00 0.00 H +HETATM 433 O HOH A 145 7.784 29.353 2.961 1.00 0.00 O +HETATM 434 H HOH A 145 7.705 28.474 2.591 1.00 0.00 H +HETATM 435 H HOH A 145 7.879 29.926 2.200 1.00 0.00 H +HETATM 436 O HOH A 146 8.111 26.701 1.759 1.00 0.00 O +HETATM 437 H HOH A 146 8.769 26.350 2.361 1.00 0.00 H +HETATM 438 H HOH A 146 8.555 26.741 0.912 1.00 0.00 H +HETATM 439 O HOH A 147 26.892 7.536 13.011 1.00 0.00 O +HETATM 440 H HOH A 147 27.726 7.752 12.593 1.00 0.00 H +HETATM 441 H HOH A 147 27.128 6.947 13.727 1.00 0.00 H +HETATM 442 O HOH A 148 29.397 7.674 11.498 1.00 0.00 O +HETATM 443 H HOH A 148 29.050 7.486 10.625 1.00 0.00 H +HETATM 444 H HOH A 148 29.976 6.937 11.692 1.00 0.00 H +HETATM 445 O HOH A 149 2.022 14.237 19.721 1.00 0.00 O +HETATM 446 H HOH A 149 1.741 14.718 18.943 1.00 0.00 H +HETATM 447 H HOH A 149 1.212 13.893 20.097 1.00 0.00 H +HETATM 448 O HOH A 150 1.003 16.117 17.718 1.00 0.00 O +HETATM 449 H HOH A 150 1.527 16.882 17.958 1.00 0.00 H +HETATM 450 H HOH A 150 0.099 16.376 17.894 1.00 0.00 H +HETATM 451 O HOH A 151 24.256 22.402 25.309 1.00 0.00 O +HETATM 452 H HOH A 151 25.065 22.398 24.797 1.00 0.00 H +HETATM 453 H HOH A 151 24.201 21.520 25.678 1.00 0.00 H +HETATM 454 O HOH A 152 26.417 22.099 23.354 1.00 0.00 O +HETATM 455 H HOH A 152 25.980 22.485 22.594 1.00 0.00 H +HETATM 456 H HOH A 152 26.558 21.184 23.112 1.00 0.00 H +HETATM 457 O HOH A 153 5.524 20.988 14.825 1.00 0.00 O +HETATM 458 H HOH A 153 6.329 21.162 14.338 1.00 0.00 H +HETATM 459 H HOH A 153 5.643 21.445 15.658 1.00 0.00 H +HETATM 460 O HOH A 154 8.216 21.117 13.677 1.00 0.00 O +HETATM 461 H HOH A 154 8.323 20.192 13.454 1.00 0.00 H +HETATM 462 H HOH A 154 8.884 21.284 14.343 1.00 0.00 H +HETATM 463 O HOH A 155 17.978 5.586 3.134 1.00 0.00 O +HETATM 464 H HOH A 155 18.596 6.146 2.665 1.00 0.00 H +HETATM 465 H HOH A 155 18.002 5.903 4.037 1.00 0.00 H +HETATM 466 O HOH A 156 20.273 6.969 1.949 1.00 0.00 O +HETATM 467 H HOH A 156 20.701 6.216 1.541 1.00 0.00 H +HETATM 468 H HOH A 156 20.893 7.270 2.612 1.00 0.00 H +HETATM 469 O HOH A 157 22.229 6.013 13.032 1.00 0.00 O +HETATM 470 H HOH A 157 22.098 5.318 12.388 1.00 0.00 H +HETATM 471 H HOH A 157 22.036 5.600 13.874 1.00 0.00 H +HETATM 472 O HOH A 158 21.269 3.995 11.138 1.00 0.00 O +HETATM 473 H HOH A 158 20.730 4.561 10.584 1.00 0.00 H +HETATM 474 H HOH A 158 20.647 3.389 11.541 1.00 0.00 H +HETATM 475 O HOH A 159 27.948 20.692 15.420 1.00 0.00 O +HETATM 476 H HOH A 159 28.088 21.590 15.122 1.00 0.00 H +HETATM 477 H HOH A 159 27.565 20.244 14.666 1.00 0.00 H +HETATM 478 O HOH A 160 27.809 23.498 14.588 1.00 0.00 O +HETATM 479 H HOH A 160 27.396 23.860 15.372 1.00 0.00 H +HETATM 480 H HOH A 160 27.168 23.635 13.891 1.00 0.00 H +HETATM 481 O HOH A 161 4.662 14.970 10.511 1.00 0.00 O +HETATM 482 H HOH A 161 4.597 14.340 11.229 1.00 0.00 H +HETATM 483 H HOH A 161 4.367 14.487 9.739 1.00 0.00 H +HETATM 484 O HOH A 162 4.952 12.827 12.487 1.00 0.00 O +HETATM 485 H HOH A 162 5.836 13.032 12.795 1.00 0.00 H +HETATM 486 H HOH A 162 5.033 11.966 12.076 1.00 0.00 H +HETATM 487 O HOH A 163 12.166 16.309 29.247 1.00 0.00 O +HETATM 488 H HOH A 163 12.145 15.355 29.176 1.00 0.00 H +HETATM 489 H HOH A 163 12.053 16.620 28.349 1.00 0.00 H +HETATM 490 O HOH A 164 12.640 13.447 28.838 1.00 0.00 O +HETATM 491 H HOH A 164 13.431 13.354 29.369 1.00 0.00 H +HETATM 492 H HOH A 164 12.924 13.253 27.945 1.00 0.00 H +HETATM 493 O HOH A 165 23.236 23.538 20.356 1.00 0.00 O +HETATM 494 H HOH A 165 23.348 24.487 20.307 1.00 0.00 H +HETATM 495 H HOH A 165 24.098 23.183 20.139 1.00 0.00 H +HETATM 496 O HOH A 166 23.553 26.361 19.637 1.00 0.00 O +HETATM 497 H HOH A 166 22.767 26.461 19.098 1.00 0.00 H +HETATM 498 H HOH A 166 24.280 26.498 19.031 1.00 0.00 H +HETATM 499 O HOH A 167 26.700 6.169 27.213 1.00 0.00 O +HETATM 500 H HOH A 167 26.377 6.975 27.614 1.00 0.00 H +HETATM 501 H HOH A 167 27.072 6.448 26.376 1.00 0.00 H +HETATM 502 O HOH A 168 25.274 8.580 28.071 1.00 0.00 O +HETATM 503 H HOH A 168 24.427 8.181 28.275 1.00 0.00 H +HETATM 504 H HOH A 168 25.094 9.171 27.341 1.00 0.00 H +HETATM 505 O HOH A 169 10.291 22.352 20.708 1.00 0.00 O +HETATM 506 H HOH A 169 9.569 22.940 20.486 1.00 0.00 H +HETATM 507 H HOH A 169 10.090 22.048 21.593 1.00 0.00 H +HETATM 508 O HOH A 170 8.360 24.529 20.368 1.00 0.00 O +HETATM 509 H HOH A 170 8.961 25.209 20.064 1.00 0.00 H +HETATM 510 H HOH A 170 8.032 24.853 21.207 1.00 0.00 H +HETATM 511 O HOH A 171 9.126 22.797 5.054 1.00 0.00 O +HETATM 512 H HOH A 171 9.780 23.121 5.673 1.00 0.00 H +HETATM 513 H HOH A 171 9.608 22.682 4.234 1.00 0.00 H +HETATM 514 O HOH A 172 11.053 24.291 6.678 1.00 0.00 O +HETATM 515 H HOH A 172 10.478 25.000 6.969 1.00 0.00 H +HETATM 516 H HOH A 172 11.718 24.723 6.142 1.00 0.00 H +HETATM 517 O HOH A 173 16.589 21.937 17.878 1.00 0.00 O +HETATM 518 H HOH A 173 17.092 21.954 17.064 1.00 0.00 H +HETATM 519 H HOH A 173 15.857 22.533 17.720 1.00 0.00 H +HETATM 520 O HOH A 174 18.321 22.495 15.582 1.00 0.00 O +HETATM 521 H HOH A 174 19.145 22.630 16.052 1.00 0.00 H +HETATM 522 H HOH A 174 18.129 23.343 15.183 1.00 0.00 H +HETATM 523 O HOH A 175 16.339 14.099 11.959 1.00 0.00 O +HETATM 524 H HOH A 175 16.745 13.242 11.832 1.00 0.00 H +HETATM 525 H HOH A 175 16.252 14.459 11.076 1.00 0.00 H +HETATM 526 O HOH A 176 18.067 11.780 11.497 1.00 0.00 O +HETATM 527 H HOH A 176 18.720 11.948 12.177 1.00 0.00 H +HETATM 528 H HOH A 176 18.551 11.849 10.674 1.00 0.00 H +HETATM 529 O HOH A 177 8.677 8.663 23.701 1.00 0.00 O +HETATM 530 H HOH A 177 8.452 8.962 24.582 1.00 0.00 H +HETATM 531 H HOH A 177 9.612 8.849 23.616 1.00 0.00 H +HETATM 532 O HOH A 178 8.000 10.104 26.160 1.00 0.00 O +HETATM 533 H HOH A 178 7.237 10.586 25.840 1.00 0.00 H +HETATM 534 H HOH A 178 8.643 10.781 26.370 1.00 0.00 H +HETATM 535 O HOH A 179 21.950 23.393 23.221 1.00 0.00 O +HETATM 536 H HOH A 179 21.514 24.234 23.362 1.00 0.00 H +HETATM 537 H HOH A 179 22.437 23.508 22.405 1.00 0.00 H +HETATM 538 O HOH A 180 20.249 25.779 23.246 1.00 0.00 O +HETATM 539 H HOH A 180 19.407 25.354 23.415 1.00 0.00 H +HETATM 540 H HOH A 180 20.156 26.163 22.375 1.00 0.00 H +HETATM 541 O HOH A 181 6.137 21.182 17.785 1.00 0.00 O +HETATM 542 H HOH A 181 6.023 22.113 17.974 1.00 0.00 H +HETATM 543 H HOH A 181 5.251 20.820 17.814 1.00 0.00 H +HETATM 544 O HOH A 182 5.731 23.857 18.910 1.00 0.00 O +HETATM 545 H HOH A 182 6.430 23.846 19.564 1.00 0.00 H +HETATM 546 H HOH A 182 4.923 23.914 19.419 1.00 0.00 H +HETATM 547 O HOH A 183 25.045 14.947 13.414 1.00 0.00 O +HETATM 548 H HOH A 183 25.494 14.886 14.256 1.00 0.00 H +HETATM 549 H HOH A 183 25.744 14.894 12.763 1.00 0.00 H +HETATM 550 O HOH A 184 26.559 15.312 15.895 1.00 0.00 O +HETATM 551 H HOH A 184 26.087 16.070 16.242 1.00 0.00 H +HETATM 552 H HOH A 184 27.445 15.633 15.732 1.00 0.00 H +HETATM 553 O HOH A 185 13.628 15.282 24.411 1.00 0.00 O +HETATM 554 H HOH A 185 14.433 15.025 24.861 1.00 0.00 H +HETATM 555 H HOH A 185 13.785 15.061 23.493 1.00 0.00 H +HETATM 556 O HOH A 186 16.304 14.981 25.566 1.00 0.00 O +HETATM 557 H HOH A 186 16.360 15.821 26.022 1.00 0.00 H +HETATM 558 H HOH A 186 16.990 15.021 24.900 1.00 0.00 H +HETATM 559 O HOH A 187 29.204 23.911 2.476 1.00 0.00 O +HETATM 560 H HOH A 187 28.437 23.917 3.048 1.00 0.00 H +HETATM 561 H HOH A 187 28.917 23.441 1.693 1.00 0.00 H +HETATM 562 O HOH A 188 27.003 23.382 4.335 1.00 0.00 O +HETATM 563 H HOH A 188 27.517 23.086 5.087 1.00 0.00 H +HETATM 564 H HOH A 188 26.489 22.617 4.077 1.00 0.00 H +HETATM 565 O HOH A 189 12.916 16.517 10.241 1.00 0.00 O +HETATM 566 H HOH A 189 12.752 16.273 11.152 1.00 0.00 H +HETATM 567 H HOH A 189 12.502 17.375 10.143 1.00 0.00 H +HETATM 568 O HOH A 190 11.884 15.645 12.841 1.00 0.00 O +HETATM 569 H HOH A 190 11.578 14.773 12.590 1.00 0.00 H +HETATM 570 H HOH A 190 11.090 16.118 13.090 1.00 0.00 H +HETATM 571 O HOH A 191 11.078 11.030 8.006 1.00 0.00 O +HETATM 572 H HOH A 191 11.864 11.576 8.013 1.00 0.00 H +HETATM 573 H HOH A 191 11.187 10.442 8.753 1.00 0.00 H +HETATM 574 O HOH A 192 13.740 12.236 7.799 1.00 0.00 O +HETATM 575 H HOH A 192 13.892 12.091 6.864 1.00 0.00 H +HETATM 576 H HOH A 192 14.409 11.710 8.237 1.00 0.00 H +HETATM 577 O HOH A 193 4.690 13.658 19.918 1.00 0.00 O +HETATM 578 H HOH A 193 4.454 14.084 20.742 1.00 0.00 H +HETATM 579 H HOH A 193 4.169 14.111 19.255 1.00 0.00 H +HETATM 580 O HOH A 194 3.490 14.644 22.402 1.00 0.00 O +HETATM 581 H HOH A 194 3.348 13.804 22.838 1.00 0.00 H +HETATM 582 H HOH A 194 2.610 14.996 22.263 1.00 0.00 H +HETATM 583 O HOH A 195 5.212 23.256 12.478 1.00 0.00 O +HETATM 584 H HOH A 195 6.112 23.351 12.168 1.00 0.00 H +HETATM 585 H HOH A 195 5.294 22.818 13.326 1.00 0.00 H +HETATM 586 O HOH A 196 7.921 22.988 11.397 1.00 0.00 O +HETATM 587 H HOH A 196 7.699 22.638 10.534 1.00 0.00 H +HETATM 588 H HOH A 196 8.412 22.286 11.824 1.00 0.00 H +HETATM 589 O HOH A 197 10.802 9.033 20.329 1.00 0.00 O +HETATM 590 H HOH A 197 10.059 9.613 20.166 1.00 0.00 H +HETATM 591 H HOH A 197 10.820 8.926 21.280 1.00 0.00 H +HETATM 592 O HOH A 198 8.885 11.225 20.006 1.00 0.00 O +HETATM 593 H HOH A 198 9.405 11.789 19.433 1.00 0.00 H +HETATM 594 H HOH A 198 8.778 11.731 20.811 1.00 0.00 H +HETATM 595 O HOH A 199 24.079 20.594 5.977 1.00 0.00 O +HETATM 596 H HOH A 199 24.278 21.464 5.631 1.00 0.00 H +HETATM 597 H HOH A 199 23.166 20.651 6.260 1.00 0.00 H +HETATM 598 O HOH A 200 24.727 23.406 5.472 1.00 0.00 O +HETATM 599 H HOH A 200 25.539 23.460 5.976 1.00 0.00 H +HETATM 600 H HOH A 200 24.125 24.001 5.919 1.00 0.00 H +HETATM 601 O HOH A 201 5.847 25.259 17.200 1.00 0.00 O +HETATM 602 H HOH A 201 6.373 24.566 16.800 1.00 0.00 H +HETATM 603 H HOH A 201 4.964 25.120 16.856 1.00 0.00 H +HETATM 604 O HOH A 202 7.438 23.473 15.508 1.00 0.00 O +HETATM 605 H HOH A 202 8.119 24.093 15.244 1.00 0.00 H +HETATM 606 H HOH A 202 6.986 23.250 14.695 1.00 0.00 H +HETATM 607 O HOH A 203 16.212 28.172 20.446 1.00 0.00 O +HETATM 608 H HOH A 203 16.453 27.246 20.457 1.00 0.00 H +HETATM 609 H HOH A 203 16.350 28.446 19.539 1.00 0.00 H +HETATM 610 O HOH A 204 17.492 25.537 20.478 1.00 0.00 O +HETATM 611 H HOH A 204 18.040 25.652 21.255 1.00 0.00 H +HETATM 612 H HOH A 204 18.112 25.429 19.758 1.00 0.00 H +HETATM 613 O HOH A 205 0.384 27.732 22.887 1.00 0.00 O +HETATM 614 H HOH A 205 0.103 28.041 23.748 1.00 0.00 H +HETATM 615 H HOH A 205 0.149 26.804 22.876 1.00 0.00 H +HETATM 616 O HOH A 206 -0.000 28.415 25.710 1.00 0.00 O +HETATM 617 H HOH A 206 0.842 28.842 25.871 1.00 0.00 H +HETATM 618 H HOH A 206 0.010 27.641 26.273 1.00 0.00 H +HETATM 619 O HOH A 207 25.791 9.863 23.635 1.00 0.00 O +HETATM 620 H HOH A 207 24.942 9.618 23.270 1.00 0.00 H +HETATM 621 H HOH A 207 26.430 9.409 23.085 1.00 0.00 H +HETATM 622 O HOH A 208 23.278 8.614 22.795 1.00 0.00 O +HETATM 623 H HOH A 208 22.931 8.393 23.659 1.00 0.00 H +HETATM 624 H HOH A 208 23.421 7.769 22.368 1.00 0.00 H +HETATM 625 O HOH A 209 11.466 22.975 3.032 1.00 0.00 O +HETATM 626 H HOH A 209 11.403 23.072 2.082 1.00 0.00 H +HETATM 627 H HOH A 209 11.266 23.845 3.376 1.00 0.00 H +HETATM 628 O HOH A 210 11.788 23.521 0.171 1.00 0.00 O +HETATM 629 H HOH A 210 12.629 23.084 0.034 1.00 0.00 H +HETATM 630 H HOH A 210 11.965 24.446 -0.001 1.00 0.00 H +HETATM 631 O HOH A 211 15.835 19.922 26.081 1.00 0.00 O +HETATM 632 H HOH A 211 15.371 20.461 26.721 1.00 0.00 H +HETATM 633 H HOH A 211 15.142 19.470 25.600 1.00 0.00 H +HETATM 634 O HOH A 212 14.351 21.077 28.328 1.00 0.00 O +HETATM 635 H HOH A 212 14.913 20.774 29.043 1.00 0.00 H +HETATM 636 H HOH A 212 13.515 20.634 28.473 1.00 0.00 H +HETATM 637 O HOH A 213 22.537 4.162 15.557 1.00 0.00 O +HETATM 638 H HOH A 213 22.941 3.805 14.767 1.00 0.00 H +HETATM 639 H HOH A 213 22.694 3.499 16.229 1.00 0.00 H +HETATM 640 O HOH A 214 23.303 2.736 13.115 1.00 0.00 O +HETATM 641 H HOH A 214 22.522 2.919 12.590 1.00 0.00 H +HETATM 642 H HOH A 214 23.297 1.787 13.235 1.00 0.00 H +HETATM 643 O HOH A 215 3.861 12.999 14.673 1.00 0.00 O +HETATM 644 H HOH A 215 3.370 13.473 15.345 1.00 0.00 H +HETATM 645 H HOH A 215 4.710 13.440 14.640 1.00 0.00 H +HETATM 646 O HOH A 216 2.289 14.846 16.317 1.00 0.00 O +HETATM 647 H HOH A 216 1.522 14.927 15.749 1.00 0.00 H +HETATM 648 H HOH A 216 2.669 15.724 16.336 1.00 0.00 H +HETATM 649 O HOH A 217 15.810 13.518 21.847 1.00 0.00 O +HETATM 650 H HOH A 217 16.488 14.153 21.618 1.00 0.00 H +HETATM 651 H HOH A 217 15.472 13.820 22.690 1.00 0.00 H +HETATM 652 O HOH A 218 18.206 15.175 21.532 1.00 0.00 O +HETATM 653 H HOH A 218 18.834 14.483 21.324 1.00 0.00 H +HETATM 654 H HOH A 218 18.508 15.534 22.366 1.00 0.00 H +HETATM 655 O HOH A 219 9.820 6.403 21.283 1.00 0.00 O +HETATM 656 H HOH A 219 9.057 6.159 21.806 1.00 0.00 H +HETATM 657 H HOH A 219 9.519 6.341 20.376 1.00 0.00 H +HETATM 658 O HOH A 220 7.622 5.119 22.734 1.00 0.00 O +HETATM 659 H HOH A 220 8.135 4.508 23.263 1.00 0.00 H +HETATM 660 H HOH A 220 7.092 4.561 22.165 1.00 0.00 H +HETATM 661 O HOH A 221 6.909 7.937 14.295 1.00 0.00 O +HETATM 662 H HOH A 221 6.983 8.363 13.441 1.00 0.00 H +HETATM 663 H HOH A 221 7.798 7.952 14.649 1.00 0.00 H +HETATM 664 O HOH A 222 7.359 8.736 11.512 1.00 0.00 O +HETATM 665 H HOH A 222 6.873 8.034 11.080 1.00 0.00 H +HETATM 666 H HOH A 222 8.267 8.604 11.242 1.00 0.00 H +HETATM 667 O HOH A 223 6.284 13.490 29.853 1.00 0.00 O +HETATM 668 H HOH A 223 5.430 13.059 29.857 1.00 0.00 H +HETATM 669 H HOH A 223 6.258 14.069 29.092 1.00 0.00 H +HETATM 670 O HOH A 224 3.892 11.849 29.441 1.00 0.00 O +HETATM 671 H HOH A 224 4.289 10.984 29.552 1.00 0.00 H +HETATM 672 H HOH A 224 3.597 11.864 28.531 1.00 0.00 H +HETATM 673 O HOH A 225 9.697 13.757 8.227 1.00 0.00 O +HETATM 674 H HOH A 225 10.428 14.333 8.005 1.00 0.00 H +HETATM 675 H HOH A 225 9.613 13.831 9.178 1.00 0.00 H +HETATM 676 O HOH A 226 12.261 15.089 7.746 1.00 0.00 O +HETATM 677 H HOH A 226 12.676 14.414 7.207 1.00 0.00 H +HETATM 678 H HOH A 226 12.799 15.132 8.536 1.00 0.00 H +HETATM 679 O HOH A 227 19.115 23.034 12.695 1.00 0.00 O +HETATM 680 H HOH A 227 19.198 23.785 13.282 1.00 0.00 H +HETATM 681 H HOH A 227 18.693 22.359 13.226 1.00 0.00 H +HETATM 682 O HOH A 228 19.812 25.039 14.715 1.00 0.00 O +HETATM 683 H HOH A 228 20.733 25.164 14.483 1.00 0.00 H +HETATM 684 H HOH A 228 19.833 24.669 15.597 1.00 0.00 H +HETATM 685 O HOH A 229 2.320 26.551 8.725 1.00 0.00 O +HETATM 686 H HOH A 229 2.829 25.859 8.303 1.00 0.00 H +HETATM 687 H HOH A 229 1.878 26.114 9.453 1.00 0.00 H +HETATM 688 O HOH A 230 3.370 24.275 7.208 1.00 0.00 O +HETATM 689 H HOH A 230 3.048 24.519 6.340 1.00 0.00 H +HETATM 690 H HOH A 230 2.912 23.461 7.416 1.00 0.00 H +HETATM 691 O HOH A 231 14.324 23.521 6.821 1.00 0.00 O +HETATM 692 H HOH A 231 14.851 23.428 6.028 1.00 0.00 H +HETATM 693 H HOH A 231 14.714 24.263 7.284 1.00 0.00 H +HETATM 694 O HOH A 232 16.322 22.991 4.745 1.00 0.00 O +HETATM 695 H HOH A 232 16.425 22.049 4.881 1.00 0.00 H +HETATM 696 H HOH A 232 17.176 23.363 4.964 1.00 0.00 H +HETATM 697 O HOH A 233 18.185 8.776 7.544 1.00 0.00 O +HETATM 698 H HOH A 233 17.735 9.579 7.285 1.00 0.00 H +HETATM 699 H HOH A 233 17.666 8.433 8.271 1.00 0.00 H +HETATM 700 O HOH A 234 17.059 11.461 7.216 1.00 0.00 O +HETATM 701 H HOH A 234 17.876 11.961 7.216 1.00 0.00 H +HETATM 702 H HOH A 234 16.596 11.755 8.000 1.00 0.00 H +HETATM 703 O HOH A 235 1.501 22.598 21.725 1.00 0.00 O +HETATM 704 H HOH A 235 2.245 23.127 22.010 1.00 0.00 H +HETATM 705 H HOH A 235 1.569 22.581 20.770 1.00 0.00 H +HETATM 706 O HOH A 236 3.455 24.664 22.430 1.00 0.00 O +HETATM 707 H HOH A 236 2.903 25.194 23.006 1.00 0.00 H +HETATM 708 H HOH A 236 3.655 25.237 21.691 1.00 0.00 H +HETATM 709 O HOH A 237 2.932 24.787 19.083 1.00 0.00 O +HETATM 710 H HOH A 237 2.804 25.552 18.523 1.00 0.00 H +HETATM 711 H HOH A 237 2.339 24.928 19.822 1.00 0.00 H +HETATM 712 O HOH A 238 2.869 27.399 17.757 1.00 0.00 O +HETATM 713 H HOH A 238 3.813 27.544 17.679 1.00 0.00 H +HETATM 714 H HOH A 238 2.565 28.093 18.342 1.00 0.00 H +HETATM 715 O HOH A 239 11.194 11.595 16.052 1.00 0.00 O +HETATM 716 H HOH A 239 11.813 12.310 15.905 1.00 0.00 H +HETATM 717 H HOH A 239 11.270 11.047 15.271 1.00 0.00 H +HETATM 718 O HOH A 240 12.681 13.989 15.250 1.00 0.00 O +HETATM 719 H HOH A 240 12.029 14.650 15.486 1.00 0.00 H +HETATM 720 H HOH A 240 12.764 14.060 14.300 1.00 0.00 H +HETATM 721 O HOH A 241 25.336 16.298 19.383 1.00 0.00 O +HETATM 722 H HOH A 241 24.616 16.553 19.960 1.00 0.00 H +HETATM 723 H HOH A 241 24.909 16.015 18.575 1.00 0.00 H +HETATM 724 O HOH A 242 23.064 16.510 21.221 1.00 0.00 O +HETATM 725 H HOH A 242 23.420 16.000 21.950 1.00 0.00 H +HETATM 726 H HOH A 242 22.309 16.006 20.919 1.00 0.00 H +HETATM 727 O HOH A 243 1.774 29.045 2.649 1.00 0.00 O +HETATM 728 H HOH A 243 2.669 28.758 2.833 1.00 0.00 H +HETATM 729 H HOH A 243 1.830 30.000 2.617 1.00 0.00 H +HETATM 730 O HOH A 244 4.392 28.327 3.751 1.00 0.00 O +HETATM 731 H HOH A 244 4.099 27.743 4.451 1.00 0.00 H +HETATM 732 H HOH A 244 4.806 29.061 4.205 1.00 0.00 H +HETATM 733 O HOH A 245 16.569 27.266 6.986 1.00 0.00 O +HETATM 734 H HOH A 245 16.482 26.377 7.330 1.00 0.00 H +HETATM 735 H HOH A 245 16.423 27.174 6.044 1.00 0.00 H +HETATM 736 O HOH A 246 16.835 24.472 7.826 1.00 0.00 O +HETATM 737 H HOH A 246 17.648 24.548 8.327 1.00 0.00 H +HETATM 738 H HOH A 246 17.055 23.895 7.095 1.00 0.00 H +HETATM 739 O HOH A 247 15.176 5.598 11.031 1.00 0.00 O +HETATM 740 H HOH A 247 15.005 4.717 10.701 1.00 0.00 H +HETATM 741 H HOH A 247 14.349 5.872 11.427 1.00 0.00 H +HETATM 742 O HOH A 248 14.381 3.173 9.593 1.00 0.00 O +HETATM 743 H HOH A 248 14.761 3.381 8.738 1.00 0.00 H +HETATM 744 H HOH A 248 13.437 3.140 9.436 1.00 0.00 H +HETATM 745 O HOH A 249 28.455 28.705 7.190 1.00 0.00 O +HETATM 746 H HOH A 249 28.054 27.926 7.577 1.00 0.00 H +HETATM 747 H HOH A 249 29.299 28.787 7.634 1.00 0.00 H +HETATM 748 O HOH A 250 27.114 26.671 8.819 1.00 0.00 O +HETATM 749 H HOH A 250 26.285 27.128 8.967 1.00 0.00 H +HETATM 750 H HOH A 250 27.505 26.592 9.689 1.00 0.00 H +HETATM 751 O HOH A 251 18.415 14.251 28.405 1.00 0.00 O +HETATM 752 H HOH A 251 19.152 13.973 28.947 1.00 0.00 H +HETATM 753 H HOH A 251 18.542 13.793 27.574 1.00 0.00 H +HETATM 754 O HOH A 252 20.974 13.774 29.749 1.00 0.00 O +HETATM 755 H HOH A 252 21.176 14.676 30.000 1.00 0.00 H +HETATM 756 H HOH A 252 21.666 13.535 29.132 1.00 0.00 H +HETATM 757 O HOH A 253 20.062 20.314 16.346 1.00 0.00 O +HETATM 758 H HOH A 253 20.695 19.602 16.264 1.00 0.00 H +HETATM 759 H HOH A 253 20.014 20.695 15.469 1.00 0.00 H +HETATM 760 O HOH A 254 22.393 18.555 16.109 1.00 0.00 O +HETATM 761 H HOH A 254 22.871 18.843 16.888 1.00 0.00 H +HETATM 762 H HOH A 254 22.956 18.800 15.376 1.00 0.00 H +HETATM 763 O HOH A 255 23.681 23.160 2.801 1.00 0.00 O +HETATM 764 H HOH A 255 23.981 23.694 2.066 1.00 0.00 H +HETATM 765 H HOH A 255 22.879 22.744 2.486 1.00 0.00 H +HETATM 766 O HOH A 256 24.182 25.157 0.717 1.00 0.00 O +HETATM 767 H HOH A 256 24.307 25.923 1.279 1.00 0.00 H +HETATM 768 H HOH A 256 23.394 25.354 0.211 1.00 0.00 H +HETATM 769 O HOH A 257 2.153 15.801 10.823 1.00 0.00 O +HETATM 770 H HOH A 257 2.514 16.225 11.601 1.00 0.00 H +HETATM 771 H HOH A 257 2.767 16.019 10.123 1.00 0.00 H +HETATM 772 O HOH A 258 3.039 17.581 12.975 1.00 0.00 O +HETATM 773 H HOH A 258 2.191 17.965 13.203 1.00 0.00 H +HETATM 774 H HOH A 258 3.556 18.315 12.646 1.00 0.00 H +HETATM 775 O HOH A 259 22.907 9.720 14.034 1.00 0.00 O +HETATM 776 H HOH A 259 23.417 10.258 13.430 1.00 0.00 H +HETATM 777 H HOH A 259 22.341 9.193 13.469 1.00 0.00 H +HETATM 778 O HOH A 260 23.987 11.682 12.146 1.00 0.00 O +HETATM 779 H HOH A 260 23.802 12.479 12.644 1.00 0.00 H +HETATM 780 H HOH A 260 23.449 11.758 11.358 1.00 0.00 H +HETATM 781 O HOH A 261 10.601 13.782 17.910 1.00 0.00 O +HETATM 782 H HOH A 261 10.612 13.825 16.954 1.00 0.00 H +HETATM 783 H HOH A 261 10.795 12.867 18.111 1.00 0.00 H +HETATM 784 O HOH A 262 10.114 13.671 15.023 1.00 0.00 O +HETATM 785 H HOH A 262 9.279 14.140 14.999 1.00 0.00 H +HETATM 786 H HOH A 262 9.902 12.785 14.727 1.00 0.00 H +HETATM 787 O HOH A 263 8.827 17.684 5.049 1.00 0.00 O +HETATM 788 H HOH A 263 9.085 18.121 4.237 1.00 0.00 H +HETATM 789 H HOH A 263 9.129 18.269 5.743 1.00 0.00 H +HETATM 790 O HOH A 264 10.143 18.821 2.691 1.00 0.00 O +HETATM 791 H HOH A 264 10.529 18.018 2.340 1.00 0.00 H +HETATM 792 H HOH A 264 10.892 19.368 2.925 1.00 0.00 H +HETATM 793 O HOH A 265 11.640 23.811 25.899 1.00 0.00 O +HETATM 794 H HOH A 265 11.467 24.739 25.742 1.00 0.00 H +HETATM 795 H HOH A 265 12.567 23.700 25.688 1.00 0.00 H +HETATM 796 O HOH A 266 11.106 26.499 24.863 1.00 0.00 O +HETATM 797 H HOH A 266 10.322 26.302 24.349 1.00 0.00 H +HETATM 798 H HOH A 266 11.757 26.772 24.217 1.00 0.00 H +HETATM 799 O HOH A 267 8.437 5.791 7.271 1.00 0.00 O +HETATM 800 H HOH A 267 7.976 4.969 7.105 1.00 0.00 H +HETATM 801 H HOH A 267 9.169 5.546 7.837 1.00 0.00 H +HETATM 802 O HOH A 268 6.818 3.348 7.294 1.00 0.00 O +HETATM 803 H HOH A 268 5.970 3.739 7.506 1.00 0.00 H +HETATM 804 H HOH A 268 7.022 2.789 8.043 1.00 0.00 H +HETATM 805 O HOH A 269 24.587 1.636 18.063 1.00 0.00 O +HETATM 806 H HOH A 269 25.502 1.907 17.989 1.00 0.00 H +HETATM 807 H HOH A 269 24.434 1.559 19.005 1.00 0.00 H +HETATM 808 O HOH A 270 27.501 1.913 17.949 1.00 0.00 O +HETATM 809 H HOH A 270 27.685 1.242 17.291 1.00 0.00 H +HETATM 810 H HOH A 270 27.925 1.593 18.745 1.00 0.00 H +HETATM 811 O HOH A 271 21.433 22.378 27.886 1.00 0.00 O +HETATM 812 H HOH A 271 20.658 22.782 27.498 1.00 0.00 H +HETATM 813 H HOH A 271 21.111 21.954 28.681 1.00 0.00 H +HETATM 814 O HOH A 272 19.133 24.016 27.105 1.00 0.00 O +HETATM 815 H HOH A 272 19.586 24.852 26.983 1.00 0.00 H +HETATM 816 H HOH A 272 18.535 24.169 27.836 1.00 0.00 H +HETATM 817 O HOH A 273 9.698 16.993 0.579 1.00 0.00 O +HETATM 818 H HOH A 273 8.776 16.864 0.800 1.00 0.00 H +HETATM 819 H HOH A 273 9.702 17.755 -0.001 1.00 0.00 H +HETATM 820 O HOH A 274 6.840 16.367 0.729 1.00 0.00 O +HETATM 821 H HOH A 274 6.887 15.432 0.529 1.00 0.00 H +HETATM 822 H HOH A 274 6.350 16.746 -0.001 1.00 0.00 H +HETATM 823 O HOH A 275 27.640 1.351 27.201 1.00 0.00 O +HETATM 824 H HOH A 275 27.044 1.091 26.499 1.00 0.00 H +HETATM 825 H HOH A 275 27.566 0.652 27.851 1.00 0.00 H +HETATM 826 O HOH A 276 25.402 0.744 25.410 1.00 0.00 O +HETATM 827 H HOH A 276 25.001 1.613 25.381 1.00 0.00 H +HETATM 828 H HOH A 276 24.746 0.188 25.829 1.00 0.00 H +HETATM 829 O HOH A 277 12.208 13.594 23.941 1.00 0.00 O +HETATM 830 H HOH A 277 11.292 13.672 24.206 1.00 0.00 H +HETATM 831 H HOH A 277 12.471 12.723 24.237 1.00 0.00 H +HETATM 832 O HOH A 278 9.623 13.929 25.279 1.00 0.00 O +HETATM 833 H HOH A 278 9.772 14.791 25.668 1.00 0.00 H +HETATM 834 H HOH A 278 9.525 13.339 26.026 1.00 0.00 H +HETATM 835 O HOH A 279 23.647 7.573 18.993 1.00 0.00 O +HETATM 836 H HOH A 279 24.596 7.463 19.058 1.00 0.00 H +HETATM 837 H HOH A 279 23.339 7.551 19.899 1.00 0.00 H +HETATM 838 O HOH A 280 26.423 6.680 19.280 1.00 0.00 O +HETATM 839 H HOH A 280 26.426 5.999 18.606 1.00 0.00 H +HETATM 840 H HOH A 280 26.567 6.209 20.100 1.00 0.00 H +HETATM 841 O HOH A 281 8.505 26.962 9.236 1.00 0.00 O +HETATM 842 H HOH A 281 9.118 26.228 9.212 1.00 0.00 H +HETATM 843 H HOH A 281 8.326 27.097 10.166 1.00 0.00 H +HETATM 844 O HOH A 282 9.915 24.394 9.260 1.00 0.00 O +HETATM 845 H HOH A 282 9.405 23.943 8.586 1.00 0.00 H +HETATM 846 H HOH A 282 9.748 23.899 10.062 1.00 0.00 H +HETATM 847 O HOH A 283 4.780 19.683 10.363 1.00 0.00 O +HETATM 848 H HOH A 283 5.409 19.082 10.762 1.00 0.00 H +HETATM 849 H HOH A 283 4.782 19.451 9.435 1.00 0.00 H +HETATM 850 O HOH A 284 7.100 18.196 11.358 1.00 0.00 O +HETATM 851 H HOH A 284 7.540 18.908 11.823 1.00 0.00 H +HETATM 852 H HOH A 284 7.704 17.957 10.655 1.00 0.00 H +HETATM 853 O HOH A 285 15.900 23.458 25.893 1.00 0.00 O +HETATM 854 H HOH A 285 15.329 23.981 25.331 1.00 0.00 H +HETATM 855 H HOH A 285 15.312 23.071 26.541 1.00 0.00 H +HETATM 856 O HOH A 286 14.162 25.436 24.609 1.00 0.00 O +HETATM 857 H HOH A 286 14.740 26.197 24.669 1.00 0.00 H +HETATM 858 H HOH A 286 13.408 25.662 25.155 1.00 0.00 H +HETATM 859 O HOH A 287 5.833 14.639 23.629 1.00 0.00 O +HETATM 860 H HOH A 287 5.092 14.867 24.190 1.00 0.00 H +HETATM 861 H HOH A 287 5.630 15.044 22.786 1.00 0.00 H +HETATM 862 O HOH A 288 3.290 14.918 25.057 1.00 0.00 O +HETATM 863 H HOH A 288 3.191 14.013 25.354 1.00 0.00 H +HETATM 864 H HOH A 288 2.556 15.059 24.461 1.00 0.00 H +HETATM 865 O HOH A 289 1.993 21.572 1.364 1.00 0.00 O +HETATM 866 H HOH A 289 2.733 22.178 1.359 1.00 0.00 H +HETATM 867 H HOH A 289 2.173 20.967 0.644 1.00 0.00 H +HETATM 868 O HOH A 290 3.989 23.666 0.900 1.00 0.00 O +HETATM 869 H HOH A 290 3.411 24.429 0.943 1.00 0.00 H +HETATM 870 H HOH A 290 4.315 23.660 0.000 1.00 0.00 H +HETATM 871 O HOH A 291 14.877 15.104 27.481 1.00 0.00 O +HETATM 872 H HOH A 291 14.949 14.220 27.123 1.00 0.00 H +HETATM 873 H HOH A 291 14.192 15.040 28.146 1.00 0.00 H +HETATM 874 O HOH A 292 14.616 12.533 26.100 1.00 0.00 O +HETATM 875 H HOH A 292 14.581 12.856 25.199 1.00 0.00 H +HETATM 876 H HOH A 292 13.760 12.131 26.247 1.00 0.00 H +HETATM 877 O HOH A 293 14.140 19.228 20.295 1.00 0.00 O +HETATM 878 H HOH A 293 14.478 20.075 20.585 1.00 0.00 H +HETATM 879 H HOH A 293 13.505 19.443 19.612 1.00 0.00 H +HETATM 880 O HOH A 294 14.674 21.859 21.468 1.00 0.00 O +HETATM 881 H HOH A 294 14.545 21.635 22.390 1.00 0.00 H +HETATM 882 H HOH A 294 13.980 22.488 21.272 1.00 0.00 H +HETATM 883 O HOH A 295 5.310 29.553 18.554 1.00 0.00 O +HETATM 884 H HOH A 295 5.078 28.748 19.016 1.00 0.00 H +HETATM 885 H HOH A 295 4.953 29.437 17.674 1.00 0.00 H +HETATM 886 O HOH A 296 5.039 26.859 19.674 1.00 0.00 O +HETATM 887 H HOH A 296 5.931 26.749 20.003 1.00 0.00 H +HETATM 888 H HOH A 296 4.949 26.194 18.992 1.00 0.00 H +HETATM 889 O HOH A 297 14.165 25.587 10.050 1.00 0.00 O +HETATM 890 H HOH A 297 14.972 25.821 10.508 1.00 0.00 H +HETATM 891 H HOH A 297 14.445 25.381 9.159 1.00 0.00 H +HETATM 892 O HOH A 298 16.581 26.806 11.173 1.00 0.00 O +HETATM 893 H HOH A 298 16.187 27.601 11.535 1.00 0.00 H +HETATM 894 H HOH A 298 17.176 27.119 10.493 1.00 0.00 H +HETATM 895 O HOH A 299 25.387 27.076 10.974 1.00 0.00 O +HETATM 896 H HOH A 299 25.718 26.180 10.905 1.00 0.00 H +HETATM 897 H HOH A 299 26.169 27.611 11.110 1.00 0.00 H +HETATM 898 O HOH A 300 26.445 24.367 11.335 1.00 0.00 O +HETATM 899 H HOH A 300 25.797 24.041 11.960 1.00 0.00 H +HETATM 900 H HOH A 300 27.271 24.365 11.819 1.00 0.00 H +HETATM 901 O HOH A 301 5.775 21.278 11.516 1.00 0.00 O +HETATM 902 H HOH A 301 5.663 21.677 10.654 1.00 0.00 H +HETATM 903 H HOH A 301 6.677 20.956 11.516 1.00 0.00 H +HETATM 904 O HOH A 302 5.380 21.956 8.693 1.00 0.00 O +HETATM 905 H HOH A 302 4.553 21.494 8.548 1.00 0.00 H +HETATM 906 H HOH A 302 6.008 21.511 8.125 1.00 0.00 H +HETATM 907 O HOH A 303 25.081 3.484 26.816 1.00 0.00 O +HETATM 908 H HOH A 303 24.479 3.881 26.187 1.00 0.00 H +HETATM 909 H HOH A 303 25.463 4.226 27.285 1.00 0.00 H +HETATM 910 O HOH A 304 23.716 4.818 24.593 1.00 0.00 O +HETATM 911 H HOH A 304 24.064 4.291 23.872 1.00 0.00 H +HETATM 912 H HOH A 304 24.058 5.698 24.436 1.00 0.00 H +HETATM 913 O HOH A 305 18.074 25.928 5.284 1.00 0.00 O +HETATM 914 H HOH A 305 18.281 25.106 5.728 1.00 0.00 H +HETATM 915 H HOH A 305 17.908 25.676 4.376 1.00 0.00 H +HETATM 916 O HOH A 306 19.223 23.470 6.390 1.00 0.00 O +HETATM 917 H HOH A 306 20.002 23.847 6.800 1.00 0.00 H +HETATM 918 H HOH A 306 19.564 22.893 5.707 1.00 0.00 H +HETATM 919 O HOH A 307 14.673 9.139 11.749 1.00 0.00 O +HETATM 920 H HOH A 307 14.034 9.553 11.169 1.00 0.00 H +HETATM 921 H HOH A 307 14.169 8.894 12.526 1.00 0.00 H +HETATM 922 O HOH A 308 12.778 10.859 10.323 1.00 0.00 O +HETATM 923 H HOH A 308 13.354 11.608 10.164 1.00 0.00 H +HETATM 924 H HOH A 308 12.094 11.198 10.900 1.00 0.00 H +HETATM 925 O HOH A 309 21.686 28.790 7.386 1.00 0.00 O +HETATM 926 H HOH A 309 22.464 28.261 7.560 1.00 0.00 H +HETATM 927 H HOH A 309 21.531 29.266 8.201 1.00 0.00 H +HETATM 928 O HOH A 310 23.704 26.832 8.209 1.00 0.00 O +HETATM 929 H HOH A 310 23.290 26.042 7.861 1.00 0.00 H +HETATM 930 H HOH A 310 23.714 26.702 9.157 1.00 0.00 H +HETATM 931 O HOH A 311 -0.000 12.212 7.230 1.00 0.00 O +HETATM 932 H HOH A 311 0.380 12.378 8.092 1.00 0.00 H +HETATM 933 H HOH A 311 0.506 12.763 6.634 1.00 0.00 H +HETATM 934 O HOH A 312 0.862 13.210 9.847 1.00 0.00 O +HETATM 935 H HOH A 312 -0.000 13.346 10.240 1.00 0.00 H +HETATM 936 H HOH A 312 1.244 14.085 9.790 1.00 0.00 H +HETATM 937 O HOH A 313 29.521 12.933 9.960 1.00 0.00 O +HETATM 938 H HOH A 313 29.007 13.661 9.611 1.00 0.00 H +HETATM 939 H HOH A 313 30.000 13.309 10.699 1.00 0.00 H +HETATM 940 O HOH A 314 28.450 15.328 8.657 1.00 0.00 O +HETATM 941 H HOH A 314 28.732 15.143 7.760 1.00 0.00 H +HETATM 942 H HOH A 314 28.931 16.118 8.903 1.00 0.00 H +HETATM 943 O HOH A 315 7.536 21.433 5.722 1.00 0.00 O +HETATM 944 H HOH A 315 6.817 22.002 5.447 1.00 0.00 H +HETATM 945 H HOH A 315 7.540 20.722 5.080 1.00 0.00 H +HETATM 946 O HOH A 316 5.000 22.771 5.121 1.00 0.00 O +HETATM 947 H HOH A 316 4.642 22.808 6.008 1.00 0.00 H +HETATM 948 H HOH A 316 4.398 22.203 4.640 1.00 0.00 H +HETATM 949 O HOH A 317 17.552 19.820 18.087 1.00 0.00 O +HETATM 950 H HOH A 317 17.504 18.864 18.085 1.00 0.00 H +HETATM 951 H HOH A 317 18.125 20.033 17.351 1.00 0.00 H +HETATM 952 O HOH A 318 17.928 16.924 18.321 1.00 0.00 O +HETATM 953 H HOH A 318 18.111 16.878 19.260 1.00 0.00 H +HETATM 954 H HOH A 318 18.737 16.631 17.903 1.00 0.00 H +HETATM 955 O HOH A 319 10.210 18.976 17.765 1.00 0.00 O +HETATM 956 H HOH A 319 9.973 19.875 17.539 1.00 0.00 H +HETATM 957 H HOH A 319 10.705 19.056 18.581 1.00 0.00 H +HETATM 958 O HOH A 320 10.031 21.768 16.895 1.00 0.00 O +HETATM 959 H HOH A 320 10.331 21.657 15.993 1.00 0.00 H +HETATM 960 H HOH A 320 10.698 22.317 17.307 1.00 0.00 H +HETATM 961 O HOH A 321 29.520 3.840 2.758 1.00 0.00 O +HETATM 962 H HOH A 321 29.418 2.889 2.803 1.00 0.00 H +HETATM 963 H HOH A 321 29.750 4.099 3.651 1.00 0.00 H +HETATM 964 O HOH A 322 28.698 1.053 3.136 1.00 0.00 O +HETATM 965 H HOH A 322 27.860 1.086 2.673 1.00 0.00 H +HETATM 966 H HOH A 322 28.465 0.866 4.045 1.00 0.00 H +HETATM 967 O HOH A 323 7.441 13.759 9.520 1.00 0.00 O +HETATM 968 H HOH A 323 7.737 13.939 10.412 1.00 0.00 H +HETATM 969 H HOH A 323 6.936 12.950 9.593 1.00 0.00 H +HETATM 970 O HOH A 324 8.737 13.896 12.144 1.00 0.00 O +HETATM 971 H HOH A 324 9.637 14.044 11.853 1.00 0.00 H +HETATM 972 H HOH A 324 8.760 13.043 12.579 1.00 0.00 H +HETATM 973 O HOH A 325 14.640 10.130 26.495 1.00 0.00 O +HETATM 974 H HOH A 325 14.068 9.870 25.773 1.00 0.00 H +HETATM 975 H HOH A 325 15.461 9.666 26.331 1.00 0.00 H +HETATM 976 O HOH A 326 12.830 8.844 24.584 1.00 0.00 O +HETATM 977 H HOH A 326 12.109 8.643 25.181 1.00 0.00 H +HETATM 978 H HOH A 326 13.154 7.990 24.300 1.00 0.00 H +HETATM 979 O HOH A 327 22.551 27.781 5.415 1.00 0.00 O +HETATM 980 H HOH A 327 23.428 28.132 5.569 1.00 0.00 H +HETATM 981 H HOH A 327 22.680 26.836 5.338 1.00 0.00 H +HETATM 982 O HOH A 328 25.306 28.774 5.318 1.00 0.00 O +HETATM 983 H HOH A 328 25.194 29.445 4.644 1.00 0.00 H +HETATM 984 H HOH A 328 25.905 28.137 4.929 1.00 0.00 H +HETATM 985 O HOH A 329 21.298 15.829 24.054 1.00 0.00 O +HETATM 986 H HOH A 329 21.276 16.644 24.556 1.00 0.00 H +HETATM 987 H HOH A 329 21.374 16.110 23.142 1.00 0.00 H +HETATM 988 O HOH A 330 20.682 18.353 25.410 1.00 0.00 O +HETATM 989 H HOH A 330 19.919 18.065 25.911 1.00 0.00 H +HETATM 990 H HOH A 330 20.340 19.012 24.806 1.00 0.00 H +HETATM 991 O HOH A 331 15.842 6.689 1.983 1.00 0.00 O +HETATM 992 H HOH A 331 15.516 5.831 1.714 1.00 0.00 H +HETATM 993 H HOH A 331 15.074 7.259 1.954 1.00 0.00 H +HETATM 994 O HOH A 332 14.860 4.285 0.627 1.00 0.00 O +HETATM 995 H HOH A 332 15.575 4.171 0.000 1.00 0.00 H +HETATM 996 H HOH A 332 14.091 4.465 0.086 1.00 0.00 H +HETATM 997 O HOH A 333 12.810 6.342 13.087 1.00 0.00 O +HETATM 998 H HOH A 333 12.287 5.972 13.798 1.00 0.00 H +HETATM 999 H HOH A 333 13.089 7.197 13.415 1.00 0.00 H +HETATM 1000 O HOH A 334 10.799 5.567 15.072 1.00 0.00 O +HETATM 1001 H HOH A 334 10.089 5.330 14.474 1.00 0.00 H +HETATM 1002 H HOH A 334 10.465 6.319 15.559 1.00 0.00 H +HETATM 1003 O HOH A 335 5.185 25.164 23.949 1.00 0.00 O +HETATM 1004 H HOH A 335 5.468 24.489 23.332 1.00 0.00 H +HETATM 1005 H HOH A 335 5.480 24.849 24.803 1.00 0.00 H +HETATM 1006 O HOH A 336 5.598 22.803 22.263 1.00 0.00 O +HETATM 1007 H HOH A 336 4.734 22.768 21.850 1.00 0.00 H +HETATM 1008 H HOH A 336 5.653 21.999 22.778 1.00 0.00 H +HETATM 1009 O HOH A 337 18.885 10.080 23.913 1.00 0.00 O +HETATM 1010 H HOH A 337 18.360 10.763 24.331 1.00 0.00 H +HETATM 1011 H HOH A 337 19.106 10.439 23.053 1.00 0.00 H +HETATM 1012 O HOH A 338 16.856 11.975 24.851 1.00 0.00 O +HETATM 1013 H HOH A 338 16.181 11.347 25.109 1.00 0.00 H +HETATM 1014 H HOH A 338 16.465 12.469 24.131 1.00 0.00 H +HETATM 1015 O HOH A 339 14.688 19.475 9.151 1.00 0.00 O +HETATM 1016 H HOH A 339 14.783 20.186 8.518 1.00 0.00 H +HETATM 1017 H HOH A 339 15.403 19.609 9.773 1.00 0.00 H +HETATM 1018 O HOH A 340 15.407 21.331 7.001 1.00 0.00 O +HETATM 1019 H HOH A 340 15.331 20.729 6.259 1.00 0.00 H +HETATM 1020 H HOH A 340 16.333 21.570 7.025 1.00 0.00 H +HETATM 1021 O HOH A 341 3.381 4.488 28.302 1.00 0.00 O +HETATM 1022 H HOH A 341 2.972 3.644 28.493 1.00 0.00 H +HETATM 1023 H HOH A 341 3.127 4.681 27.400 1.00 0.00 H +HETATM 1024 O HOH A 342 2.562 1.689 28.574 1.00 0.00 O +HETATM 1025 H HOH A 342 3.377 1.333 28.929 1.00 0.00 H +HETATM 1026 H HOH A 342 2.460 1.259 27.725 1.00 0.00 H +HETATM 1027 O HOH A 343 23.080 18.838 19.478 1.00 0.00 O +HETATM 1028 H HOH A 343 22.350 19.221 18.992 1.00 0.00 H +HETATM 1029 H HOH A 343 22.979 17.894 19.358 1.00 0.00 H +HETATM 1030 O HOH A 344 20.532 19.849 18.444 1.00 0.00 O +HETATM 1031 H HOH A 344 20.291 20.413 19.180 1.00 0.00 H +HETATM 1032 H HOH A 344 19.856 19.172 18.427 1.00 0.00 H +HETATM 1033 O HOH A 345 28.915 25.182 7.639 1.00 0.00 O +HETATM 1034 H HOH A 345 28.569 25.093 6.751 1.00 0.00 H +HETATM 1035 H HOH A 345 28.210 24.866 8.204 1.00 0.00 H +HETATM 1036 O HOH A 346 27.559 25.387 5.049 1.00 0.00 O +HETATM 1037 H HOH A 346 27.821 26.279 4.819 1.00 0.00 H +HETATM 1038 H HOH A 346 26.608 25.431 5.143 1.00 0.00 H +HETATM 1039 O HOH A 347 24.538 8.263 8.606 1.00 0.00 O +HETATM 1040 H HOH A 347 24.434 7.929 9.497 1.00 0.00 H +HETATM 1041 H HOH A 347 24.929 7.537 8.121 1.00 0.00 H +HETATM 1042 O HOH A 348 24.785 7.339 11.375 1.00 0.00 O +HETATM 1043 H HOH A 348 25.185 8.122 11.754 1.00 0.00 H +HETATM 1044 H HOH A 348 25.450 6.657 11.470 1.00 0.00 H +HETATM 1045 O HOH A 349 25.236 5.444 6.122 1.00 0.00 O +HETATM 1046 H HOH A 349 25.800 5.281 6.877 1.00 0.00 H +HETATM 1047 H HOH A 349 25.553 6.271 5.758 1.00 0.00 H +HETATM 1048 O HOH A 350 26.638 5.341 8.692 1.00 0.00 O +HETATM 1049 H HOH A 350 25.888 5.156 9.259 1.00 0.00 H +HETATM 1050 H HOH A 350 26.944 6.203 8.970 1.00 0.00 H +HETATM 1051 O HOH A 351 11.311 23.975 19.629 1.00 0.00 O +HETATM 1052 H HOH A 351 11.354 24.700 19.006 1.00 0.00 H +HETATM 1053 H HOH A 351 12.196 23.914 19.989 1.00 0.00 H +HETATM 1054 O HOH A 352 11.704 25.812 17.381 1.00 0.00 O +HETATM 1055 H HOH A 352 11.273 25.298 16.697 1.00 0.00 H +HETATM 1056 H HOH A 352 12.620 25.857 17.109 1.00 0.00 H +HETATM 1057 O HOH A 353 3.620 9.954 0.199 1.00 0.00 O +HETATM 1058 H HOH A 353 3.474 9.876 1.141 1.00 0.00 H +HETATM 1059 H HOH A 353 4.499 10.324 0.122 1.00 0.00 H +HETATM 1060 O HOH A 354 3.079 10.283 3.060 1.00 0.00 O +HETATM 1061 H HOH A 354 2.220 10.701 2.997 1.00 0.00 H +HETATM 1062 H HOH A 354 3.642 10.946 3.459 1.00 0.00 H +HETATM 1063 O HOH A 355 23.539 29.100 23.971 1.00 0.00 O +HETATM 1064 H HOH A 355 23.347 28.844 23.069 1.00 0.00 H +HETATM 1065 H HOH A 355 23.312 28.331 24.493 1.00 0.00 H +HETATM 1066 O HOH A 356 22.403 28.409 21.360 1.00 0.00 O +HETATM 1067 H HOH A 356 21.915 29.217 21.197 1.00 0.00 H +HETATM 1068 H HOH A 356 21.731 27.730 21.428 1.00 0.00 H +HETATM 1069 O HOH A 357 9.148 11.844 10.493 1.00 0.00 O +HETATM 1070 H HOH A 357 10.027 12.205 10.601 1.00 0.00 H +HETATM 1071 H HOH A 357 9.212 11.279 9.723 1.00 0.00 H +HETATM 1072 O HOH A 358 11.689 13.298 10.387 1.00 0.00 O +HETATM 1073 H HOH A 358 11.350 14.189 10.480 1.00 0.00 H +HETATM 1074 H HOH A 358 12.079 13.277 9.513 1.00 0.00 H +HETATM 1075 O HOH A 359 28.181 10.214 29.095 1.00 0.00 O +HETATM 1076 H HOH A 359 28.733 9.467 28.866 1.00 0.00 H +HETATM 1077 H HOH A 359 28.584 10.578 29.883 1.00 0.00 H +HETATM 1078 O HOH A 360 29.595 7.662 28.823 1.00 0.00 O +HETATM 1079 H HOH A 360 28.837 7.087 28.721 1.00 0.00 H +HETATM 1080 H HOH A 360 30.000 7.385 29.645 1.00 0.00 H +HETATM 1081 O HOH A 361 17.369 24.375 17.354 1.00 0.00 O +HETATM 1082 H HOH A 361 16.826 24.464 18.137 1.00 0.00 H +HETATM 1083 H HOH A 361 16.744 24.233 16.642 1.00 0.00 H +HETATM 1084 O HOH A 362 15.666 24.073 19.718 1.00 0.00 O +HETATM 1085 H HOH A 362 16.206 23.450 20.207 1.00 0.00 H +HETATM 1086 H HOH A 362 14.861 23.593 19.523 1.00 0.00 H +HETATM 1087 O HOH A 363 8.609 6.458 16.809 1.00 0.00 O +HETATM 1088 H HOH A 363 8.078 6.164 16.069 1.00 0.00 H +HETATM 1089 H HOH A 363 8.832 7.365 16.598 1.00 0.00 H +HETATM 1090 O HOH A 364 7.489 5.512 14.272 1.00 0.00 O +HETATM 1091 H HOH A 364 8.000 4.707 14.180 1.00 0.00 H +HETATM 1092 H HOH A 364 7.760 6.057 13.533 1.00 0.00 H +HETATM 1093 O HOH A 365 6.212 4.163 25.978 1.00 0.00 O +HETATM 1094 H HOH A 365 6.224 5.060 25.644 1.00 0.00 H +HETATM 1095 H HOH A 365 5.732 4.222 26.804 1.00 0.00 H +HETATM 1096 O HOH A 366 6.664 6.988 25.346 1.00 0.00 O +HETATM 1097 H HOH A 366 7.605 6.949 25.174 1.00 0.00 H +HETATM 1098 H HOH A 366 6.582 7.548 26.118 1.00 0.00 H +HETATM 1099 O HOH A 367 27.604 9.241 26.979 1.00 0.00 O +HETATM 1100 H HOH A 367 27.008 9.002 26.270 1.00 0.00 H +HETATM 1101 H HOH A 367 28.476 9.033 26.641 1.00 0.00 H +HETATM 1102 O HOH A 368 25.870 7.971 24.989 1.00 0.00 O +HETATM 1103 H HOH A 368 25.300 7.483 25.584 1.00 0.00 H +HETATM 1104 H HOH A 368 26.329 7.297 24.488 1.00 0.00 H +HETATM 1105 O HOH A 369 6.786 23.102 25.247 1.00 0.00 O +HETATM 1106 H HOH A 369 7.237 22.635 25.950 1.00 0.00 H +HETATM 1107 H HOH A 369 6.941 22.570 24.467 1.00 0.00 H +HETATM 1108 O HOH A 370 8.643 21.902 27.170 1.00 0.00 O +HETATM 1109 H HOH A 370 9.073 22.702 27.474 1.00 0.00 H +HETATM 1110 H HOH A 370 9.336 21.404 26.738 1.00 0.00 H +HETATM 1111 O HOH A 371 18.620 13.516 5.182 1.00 0.00 O +HETATM 1112 H HOH A 371 19.147 13.557 5.980 1.00 0.00 H +HETATM 1113 H HOH A 371 17.737 13.757 5.465 1.00 0.00 H +HETATM 1114 O HOH A 372 19.987 13.133 7.745 1.00 0.00 O +HETATM 1115 H HOH A 372 20.375 12.274 7.575 1.00 0.00 H +HETATM 1116 H HOH A 372 19.372 12.984 8.462 1.00 0.00 H +HETATM 1117 O HOH A 373 12.881 15.810 0.920 1.00 0.00 O +HETATM 1118 H HOH A 373 12.029 15.384 1.013 1.00 0.00 H +HETATM 1119 H HOH A 373 12.678 16.681 0.579 1.00 0.00 H +HETATM 1120 O HOH A 374 10.308 14.439 0.634 1.00 0.00 O +HETATM 1121 H HOH A 374 10.613 13.650 0.185 1.00 0.00 H +HETATM 1122 H HOH A 374 9.737 14.872 -0.001 1.00 0.00 H +HETATM 1123 O HOH A 375 19.815 23.067 3.528 1.00 0.00 O +HETATM 1124 H HOH A 375 20.269 23.880 3.747 1.00 0.00 H +HETATM 1125 H HOH A 375 18.919 23.338 3.327 1.00 0.00 H +HETATM 1126 O HOH A 376 20.932 25.507 4.702 1.00 0.00 O +HETATM 1127 H HOH A 376 21.304 25.127 5.499 1.00 0.00 H +HETATM 1128 H HOH A 376 20.250 26.102 5.014 1.00 0.00 H +HETATM 1129 O HOH A 377 23.035 14.980 28.088 1.00 0.00 O +HETATM 1130 H HOH A 377 22.612 15.681 27.592 1.00 0.00 H +HETATM 1131 H HOH A 377 23.032 15.291 28.994 1.00 0.00 H +HETATM 1132 O HOH A 378 22.248 17.393 26.623 1.00 0.00 O +HETATM 1133 H HOH A 378 22.945 17.396 25.966 1.00 0.00 H +HETATM 1134 H HOH A 378 22.394 18.188 27.135 1.00 0.00 H +HETATM 1135 O HOH A 379 18.530 19.887 10.685 1.00 0.00 O +HETATM 1136 H HOH A 379 18.725 20.641 10.130 1.00 0.00 H +HETATM 1137 H HOH A 379 18.814 19.130 10.172 1.00 0.00 H +HETATM 1138 O HOH A 380 18.651 22.039 8.701 1.00 0.00 O +HETATM 1139 H HOH A 380 17.778 22.408 8.835 1.00 0.00 H +HETATM 1140 H HOH A 380 18.637 21.704 7.805 1.00 0.00 H +HETATM 1141 O HOH A 381 21.543 9.778 17.040 1.00 0.00 O +HETATM 1142 H HOH A 381 20.658 9.980 17.343 1.00 0.00 H +HETATM 1143 H HOH A 381 21.555 10.060 16.126 1.00 0.00 H +HETATM 1144 O HOH A 382 18.687 9.921 17.676 1.00 0.00 O +HETATM 1145 H HOH A 382 18.580 9.049 18.058 1.00 0.00 H +HETATM 1146 H HOH A 382 18.142 9.909 16.890 1.00 0.00 H +HETATM 1147 O HOH A 383 29.230 10.517 17.184 1.00 0.00 O +HETATM 1148 H HOH A 383 28.788 10.672 16.350 1.00 0.00 H +HETATM 1149 H HOH A 383 30.000 9.997 16.955 1.00 0.00 H +HETATM 1150 O HOH A 384 27.695 10.448 14.689 1.00 0.00 O +HETATM 1151 H HOH A 384 26.848 10.182 15.048 1.00 0.00 H +HETATM 1152 H HOH A 384 27.958 9.722 14.125 1.00 0.00 H +HETATM 1153 O HOH A 385 8.208 24.331 24.103 1.00 0.00 O +HETATM 1154 H HOH A 385 8.673 24.620 23.318 1.00 0.00 H +HETATM 1155 H HOH A 385 7.614 25.053 24.310 1.00 0.00 H +HETATM 1156 O HOH A 386 9.936 25.539 22.069 1.00 0.00 O +HETATM 1157 H HOH A 386 10.785 25.305 22.443 1.00 0.00 H +HETATM 1158 H HOH A 386 9.913 26.496 22.099 1.00 0.00 H +HETATM 1159 O HOH A 387 22.043 2.012 9.095 1.00 0.00 O +HETATM 1160 H HOH A 387 21.241 2.465 8.837 1.00 0.00 H +HETATM 1161 H HOH A 387 22.318 2.449 9.901 1.00 0.00 H +HETATM 1162 O HOH A 388 19.946 3.811 8.121 1.00 0.00 O +HETATM 1163 H HOH A 388 20.252 3.916 7.219 1.00 0.00 H +HETATM 1164 H HOH A 388 20.016 4.686 8.503 1.00 0.00 H +HETATM 1165 O HOH A 389 24.384 28.693 17.111 1.00 0.00 O +HETATM 1166 H HOH A 389 24.763 28.226 16.366 1.00 0.00 H +HETATM 1167 H HOH A 389 24.358 29.609 16.832 1.00 0.00 H +HETATM 1168 O HOH A 390 26.043 27.479 15.023 1.00 0.00 O +HETATM 1169 H HOH A 390 26.666 27.016 15.585 1.00 0.00 H +HETATM 1170 H HOH A 390 26.572 28.128 14.560 1.00 0.00 H +HETATM 1171 O HOH A 391 30.000 22.320 8.991 1.00 0.00 O +HETATM 1172 H HOH A 391 29.617 21.564 9.436 1.00 0.00 H +HETATM 1173 H HOH A 391 29.508 22.392 8.173 1.00 0.00 H +HETATM 1174 O HOH A 392 29.139 19.699 9.978 1.00 0.00 O +HETATM 1175 H HOH A 392 30.001 19.321 10.155 1.00 0.00 H +HETATM 1176 H HOH A 392 28.774 19.154 9.282 1.00 0.00 H +HETATM 1177 O HOH A 393 19.149 12.219 0.837 1.00 0.00 O +HETATM 1178 H HOH A 393 19.852 12.561 1.388 1.00 0.00 H +HETATM 1179 H HOH A 393 19.571 12.025 -0.000 1.00 0.00 H +HETATM 1180 O HOH A 394 21.228 13.751 2.220 1.00 0.00 O +HETATM 1181 H HOH A 394 20.698 14.501 2.491 1.00 0.00 H +HETATM 1182 H HOH A 394 21.871 14.116 1.612 1.00 0.00 H +HETATM 1183 O HOH A 395 18.687 17.442 15.339 1.00 0.00 O +HETATM 1184 H HOH A 395 18.793 16.564 15.705 1.00 0.00 H +HETATM 1185 H HOH A 395 18.345 17.295 14.457 1.00 0.00 H +HETATM 1186 O HOH A 396 19.485 14.736 16.132 1.00 0.00 O +HETATM 1187 H HOH A 396 20.374 14.930 16.432 1.00 0.00 H +HETATM 1188 H HOH A 396 19.604 14.160 15.378 1.00 0.00 H +HETATM 1189 O HOH A 397 23.860 10.144 16.007 1.00 0.00 O +HETATM 1190 H HOH A 397 24.527 9.659 15.521 1.00 0.00 H +HETATM 1191 H HOH A 397 24.316 10.465 16.785 1.00 0.00 H +HETATM 1192 O HOH A 398 25.808 8.249 14.911 1.00 0.00 O +HETATM 1193 H HOH A 398 25.227 7.496 14.795 1.00 0.00 H +HETATM 1194 H HOH A 398 26.444 7.966 15.567 1.00 0.00 H +HETATM 1195 O HOH A 399 23.983 0.447 3.819 1.00 0.00 O +HETATM 1196 H HOH A 399 23.228 0.799 3.347 1.00 0.00 H +HETATM 1197 H HOH A 399 23.606 0.000 4.576 1.00 0.00 H +HETATM 1198 O HOH A 400 21.676 1.929 2.786 1.00 0.00 O +HETATM 1199 H HOH A 400 22.082 2.793 2.711 1.00 0.00 H +HETATM 1200 H HOH A 400 20.993 2.039 3.448 1.00 0.00 H +HETATM 1201 O HOH A 401 19.861 18.516 7.416 1.00 0.00 O +HETATM 1202 H HOH A 401 19.308 18.031 6.804 1.00 0.00 H +HETATM 1203 H HOH A 401 19.795 18.030 8.238 1.00 0.00 H +HETATM 1204 O HOH A 402 17.733 17.289 5.819 1.00 0.00 O +HETATM 1205 H HOH A 402 17.290 18.088 5.530 1.00 0.00 H +HETATM 1206 H HOH A 402 17.089 16.838 6.363 1.00 0.00 H +HETATM 1207 O HOH A 403 8.030 15.904 20.493 1.00 0.00 O +HETATM 1208 H HOH A 403 8.533 16.704 20.640 1.00 0.00 H +HETATM 1209 H HOH A 403 8.009 15.805 19.541 1.00 0.00 H +HETATM 1210 O HOH A 404 9.083 18.622 20.791 1.00 0.00 O +HETATM 1211 H HOH A 404 8.425 18.966 21.396 1.00 0.00 H +HETATM 1212 H HOH A 404 8.973 19.140 19.994 1.00 0.00 H +HETATM 1213 O HOH A 405 21.215 0.051 22.905 1.00 0.00 O +HETATM 1214 H HOH A 405 20.523 0.711 22.903 1.00 0.00 H +HETATM 1215 H HOH A 405 21.681 0.195 23.729 1.00 0.00 H +HETATM 1216 O HOH A 406 19.518 2.435 22.752 1.00 0.00 O +HETATM 1217 H HOH A 406 19.733 2.707 21.859 1.00 0.00 H +HETATM 1218 H HOH A 406 19.843 3.144 23.306 1.00 0.00 H +HETATM 1219 O HOH A 407 27.419 17.370 13.967 1.00 0.00 O +HETATM 1220 H HOH A 407 27.929 18.041 13.514 1.00 0.00 H +HETATM 1221 H HOH A 407 27.381 17.668 14.876 1.00 0.00 H +HETATM 1222 O HOH A 408 29.434 19.167 12.828 1.00 0.00 O +HETATM 1223 H HOH A 408 29.993 18.510 12.410 1.00 0.00 H +HETATM 1224 H HOH A 408 29.986 19.562 13.502 1.00 0.00 H +HETATM 1225 O HOH A 409 8.650 21.015 2.328 1.00 0.00 O +HETATM 1226 H HOH A 409 7.843 21.110 2.834 1.00 0.00 H +HETATM 1227 H HOH A 409 8.471 21.466 1.503 1.00 0.00 H +HETATM 1228 O HOH A 410 5.982 20.888 3.532 1.00 0.00 O +HETATM 1229 H HOH A 410 5.965 19.956 3.749 1.00 0.00 H +HETATM 1230 H HOH A 410 5.288 20.999 2.883 1.00 0.00 H +HETATM 1231 O HOH A 411 11.115 26.463 0.219 1.00 0.00 O +HETATM 1232 H HOH A 411 10.951 26.973 1.012 1.00 0.00 H +HETATM 1233 H HOH A 411 12.029 26.645 -0.000 1.00 0.00 H +HETATM 1234 O HOH A 412 10.581 28.473 2.283 1.00 0.00 O +HETATM 1235 H HOH A 412 9.770 28.836 1.925 1.00 0.00 H +HETATM 1236 H HOH A 412 11.205 29.197 2.250 1.00 0.00 H +HETATM 1237 O HOH A 413 14.973 11.309 13.025 1.00 0.00 O +HETATM 1238 H HOH A 413 14.201 10.969 13.476 1.00 0.00 H +HETATM 1239 H HOH A 413 14.690 11.425 12.118 1.00 0.00 H +HETATM 1240 O HOH A 414 12.752 9.769 14.155 1.00 0.00 O +HETATM 1241 H HOH A 414 13.257 9.065 14.564 1.00 0.00 H +HETATM 1242 H HOH A 414 12.235 9.333 13.478 1.00 0.00 H +HETATM 1243 O HOH A 415 9.586 26.471 11.857 1.00 0.00 O +HETATM 1244 H HOH A 415 10.241 26.877 11.289 1.00 0.00 H +HETATM 1245 H HOH A 415 9.880 25.565 11.955 1.00 0.00 H +HETATM 1246 O HOH A 416 11.316 27.434 9.698 1.00 0.00 O +HETATM 1247 H HOH A 416 10.643 27.812 9.131 1.00 0.00 H +HETATM 1248 H HOH A 416 11.688 26.715 9.186 1.00 0.00 H +HETATM 1249 O HOH A 417 11.992 26.878 21.490 1.00 0.00 O +HETATM 1250 H HOH A 417 12.420 27.439 22.136 1.00 0.00 H +HETATM 1251 H HOH A 417 12.490 27.016 20.684 1.00 0.00 H +HETATM 1252 O HOH A 418 13.018 29.020 23.205 1.00 0.00 O +HETATM 1253 H HOH A 418 12.182 29.389 23.491 1.00 0.00 H +HETATM 1254 H HOH A 418 13.431 29.720 22.699 1.00 0.00 H +HETATM 1255 O HOH A 419 1.486 23.664 17.864 1.00 0.00 O +HETATM 1256 H HOH A 419 2.200 23.095 17.577 1.00 0.00 H +HETATM 1257 H HOH A 419 0.760 23.453 17.277 1.00 0.00 H +HETATM 1258 O HOH A 420 3.728 22.303 16.557 1.00 0.00 O +HETATM 1259 H HOH A 420 4.350 23.031 16.543 1.00 0.00 H +HETATM 1260 H HOH A 420 3.549 22.119 15.635 1.00 0.00 H +HETATM 1261 O HOH A 421 21.387 26.454 28.314 1.00 0.00 O +HETATM 1262 H HOH A 421 21.237 27.186 27.715 1.00 0.00 H +HETATM 1263 H HOH A 421 20.868 26.667 29.089 1.00 0.00 H +HETATM 1264 O HOH A 422 21.300 28.974 26.821 1.00 0.00 O +HETATM 1265 H HOH A 422 22.237 29.075 26.653 1.00 0.00 H +HETATM 1266 H HOH A 422 21.073 29.716 27.381 1.00 0.00 H +HETATM 1267 O HOH A 423 25.216 20.461 14.739 1.00 0.00 O +HETATM 1268 H HOH A 423 25.366 19.618 14.311 1.00 0.00 H +HETATM 1269 H HOH A 423 25.585 20.354 15.616 1.00 0.00 H +HETATM 1270 O HOH A 424 25.227 17.705 13.744 1.00 0.00 O +HETATM 1271 H HOH A 424 24.320 17.657 13.441 1.00 0.00 H +HETATM 1272 H HOH A 424 25.278 17.066 14.455 1.00 0.00 H +HETATM 1273 O HOH A 425 23.235 16.352 16.256 1.00 0.00 O +HETATM 1274 H HOH A 425 24.023 16.693 16.679 1.00 0.00 H +HETATM 1275 H HOH A 425 23.313 16.630 15.343 1.00 0.00 H +HETATM 1276 O HOH A 426 25.366 17.901 17.539 1.00 0.00 O +HETATM 1277 H HOH A 426 24.860 18.272 18.262 1.00 0.00 H +HETATM 1278 H HOH A 426 25.628 18.657 17.014 1.00 0.00 H +HETATM 1279 O HOH A 427 17.378 21.017 3.188 1.00 0.00 O +HETATM 1280 H HOH A 427 17.419 20.087 3.412 1.00 0.00 H +HETATM 1281 H HOH A 427 16.724 21.067 2.491 1.00 0.00 H +HETATM 1282 O HOH A 428 17.816 18.127 3.392 1.00 0.00 O +HETATM 1283 H HOH A 428 18.773 18.123 3.350 1.00 0.00 H +HETATM 1284 H HOH A 428 17.537 17.664 2.602 1.00 0.00 H +HETATM 1285 O HOH A 429 9.287 6.872 1.925 1.00 0.00 O +HETATM 1286 H HOH A 429 9.125 5.938 2.060 1.00 0.00 H +HETATM 1287 H HOH A 429 8.425 7.239 1.726 1.00 0.00 H +HETATM 1288 O HOH A 430 8.767 3.993 1.762 1.00 0.00 O +HETATM 1289 H HOH A 430 9.489 3.749 1.183 1.00 0.00 H +HETATM 1290 H HOH A 430 7.976 3.798 1.260 1.00 0.00 H +HETATM 1291 O HOH A 431 13.062 10.548 28.476 1.00 0.00 O +HETATM 1292 H HOH A 431 12.384 11.129 28.131 1.00 0.00 H +HETATM 1293 H HOH A 431 13.879 11.032 28.352 1.00 0.00 H +HETATM 1294 O HOH A 432 11.173 12.146 26.907 1.00 0.00 O +HETATM 1295 H HOH A 432 10.782 11.441 26.390 1.00 0.00 H +HETATM 1296 H HOH A 432 11.616 12.700 26.264 1.00 0.00 H +HETATM 1297 O HOH A 433 15.080 4.665 18.970 1.00 0.00 O +HETATM 1298 H HOH A 433 15.956 4.388 19.240 1.00 0.00 H +HETATM 1299 H HOH A 433 14.602 4.781 19.791 1.00 0.00 H +HETATM 1300 O HOH A 434 17.511 3.305 19.880 1.00 0.00 O +HETATM 1301 H HOH A 434 17.511 2.578 19.257 1.00 0.00 H +HETATM 1302 H HOH A 434 17.393 2.891 20.735 1.00 0.00 H +HETATM 1303 O HOH A 435 19.521 1.370 0.000 1.00 0.00 O +HETATM 1304 H HOH A 435 18.938 1.319 0.757 1.00 0.00 H +HETATM 1305 H HOH A 435 19.989 0.534 0.000 1.00 0.00 H +HETATM 1306 O HOH A 436 18.213 1.326 2.621 1.00 0.00 O +HETATM 1307 H HOH A 436 18.482 2.191 2.932 1.00 0.00 H +HETATM 1308 H HOH A 436 18.632 0.711 3.223 1.00 0.00 H +HETATM 1309 O HOH A 437 27.282 18.327 6.462 1.00 0.00 O +HETATM 1310 H HOH A 437 26.977 18.024 5.607 1.00 0.00 H +HETATM 1311 H HOH A 437 26.834 17.762 7.091 1.00 0.00 H +HETATM 1312 O HOH A 438 25.870 17.693 3.974 1.00 0.00 O +HETATM 1313 H HOH A 438 25.673 18.586 3.688 1.00 0.00 H +HETATM 1314 H HOH A 438 25.014 17.297 4.137 1.00 0.00 H +HETATM 1315 O HOH A 439 14.622 7.382 26.170 1.00 0.00 O +HETATM 1316 H HOH A 439 15.049 7.723 25.385 1.00 0.00 H +HETATM 1317 H HOH A 439 14.035 6.698 25.848 1.00 0.00 H +HETATM 1318 O HOH A 440 15.430 8.702 23.683 1.00 0.00 O +HETATM 1319 H HOH A 440 15.252 9.609 23.936 1.00 0.00 H +HETATM 1320 H HOH A 440 14.821 8.526 22.967 1.00 0.00 H +HETATM 1321 O HOH A 441 17.186 23.630 10.566 1.00 0.00 O +HETATM 1322 H HOH A 441 17.232 23.595 11.522 1.00 0.00 H +HETATM 1323 H HOH A 441 16.774 24.473 10.376 1.00 0.00 H +HETATM 1324 O HOH A 442 16.766 23.396 13.457 1.00 0.00 O +HETATM 1325 H HOH A 442 16.396 22.513 13.478 1.00 0.00 H +HETATM 1326 H HOH A 442 16.059 23.962 13.765 1.00 0.00 H +HETATM 1327 O HOH A 443 22.930 5.681 10.001 1.00 0.00 O +HETATM 1328 H HOH A 443 22.941 6.379 10.655 1.00 0.00 H +HETATM 1329 H HOH A 443 23.687 5.861 9.444 1.00 0.00 H +HETATM 1330 O HOH A 444 22.747 8.142 11.579 1.00 0.00 O +HETATM 1331 H HOH A 444 21.817 8.331 11.446 1.00 0.00 H +HETATM 1332 H HOH A 444 23.204 8.873 11.162 1.00 0.00 H +HETATM 1333 O HOH A 445 24.055 12.474 23.016 1.00 0.00 O +HETATM 1334 H HOH A 445 23.851 12.223 22.115 1.00 0.00 H +HETATM 1335 H HOH A 445 24.660 11.799 23.322 1.00 0.00 H +HETATM 1336 O HOH A 446 23.084 11.316 20.505 1.00 0.00 O +HETATM 1337 H HOH A 446 22.144 11.423 20.651 1.00 0.00 H +HETATM 1338 H HOH A 446 23.218 10.369 20.470 1.00 0.00 H +HETATM 1339 O HOH A 447 13.309 12.542 17.843 1.00 0.00 O +HETATM 1340 H HOH A 447 13.643 12.848 17.000 1.00 0.00 H +HETATM 1341 H HOH A 447 13.125 13.342 18.334 1.00 0.00 H +HETATM 1342 O HOH A 448 14.820 13.576 15.556 1.00 0.00 O +HETATM 1343 H HOH A 448 15.568 12.979 15.595 1.00 0.00 H +HETATM 1344 H HOH A 448 15.192 14.440 15.731 1.00 0.00 H +HETATM 1345 O HOH A 449 1.228 25.875 6.041 1.00 0.00 O +HETATM 1346 H HOH A 449 1.942 26.420 6.369 1.00 0.00 H +HETATM 1347 H HOH A 449 1.278 25.961 5.089 1.00 0.00 H +HETATM 1348 O HOH A 450 3.060 27.981 6.931 1.00 0.00 O +HETATM 1349 H HOH A 450 2.487 28.413 7.565 1.00 0.00 H +HETATM 1350 H HOH A 450 3.209 28.640 6.252 1.00 0.00 H +HETATM 1351 O HOH A 451 19.462 2.229 5.102 1.00 0.00 O +HETATM 1352 H HOH A 451 19.500 3.089 4.684 1.00 0.00 H +HETATM 1353 H HOH A 451 20.162 2.247 5.754 1.00 0.00 H +HETATM 1354 O HOH A 452 20.032 4.642 3.541 1.00 0.00 O +HETATM 1355 H HOH A 452 20.006 4.256 2.665 1.00 0.00 H +HETATM 1356 H HOH A 452 20.936 4.936 3.650 1.00 0.00 H +HETATM 1357 O HOH A 453 17.450 30.012 21.391 1.00 0.00 O +HETATM 1358 H HOH A 453 17.416 29.327 22.058 1.00 0.00 H +HETATM 1359 H HOH A 453 17.876 29.597 20.641 1.00 0.00 H +HETATM 1360 O HOH A 454 17.905 28.040 23.509 1.00 0.00 O +HETATM 1361 H HOH A 454 18.257 28.626 24.179 1.00 0.00 H +HETATM 1362 H HOH A 454 18.629 27.449 23.301 1.00 0.00 H +HETATM 1363 O HOH A 455 16.465 3.213 28.978 1.00 0.00 O +HETATM 1364 H HOH A 455 16.961 3.989 28.716 1.00 0.00 H +HETATM 1365 H HOH A 455 15.583 3.540 29.155 1.00 0.00 H +HETATM 1366 O HOH A 456 17.992 5.703 28.740 1.00 0.00 O +HETATM 1367 H HOH A 456 18.709 5.490 29.338 1.00 0.00 H +HETATM 1368 H HOH A 456 17.544 6.441 29.152 1.00 0.00 H +HETATM 1369 O HOH A 457 15.454 12.260 10.136 1.00 0.00 O +HETATM 1370 H HOH A 457 15.594 13.009 9.558 1.00 0.00 H +HETATM 1371 H HOH A 457 16.306 11.826 10.180 1.00 0.00 H +HETATM 1372 O HOH A 458 15.858 14.162 7.945 1.00 0.00 O +HETATM 1373 H HOH A 458 15.079 13.954 7.428 1.00 0.00 H +HETATM 1374 H HOH A 458 16.593 13.915 7.384 1.00 0.00 H +HETATM 1375 O HOH A 459 14.693 26.022 26.904 1.00 0.00 O +HETATM 1376 H HOH A 459 14.668 25.953 27.858 1.00 0.00 H +HETATM 1377 H HOH A 459 14.346 26.894 26.717 1.00 0.00 H +HETATM 1378 O HOH A 460 14.053 25.719 29.747 1.00 0.00 O +HETATM 1379 H HOH A 460 13.631 24.860 29.710 1.00 0.00 H +HETATM 1380 H HOH A 460 13.360 26.317 30.026 1.00 0.00 H +HETATM 1381 O HOH A 461 3.211 4.128 19.200 1.00 0.00 O +HETATM 1382 H HOH A 461 3.964 4.041 19.785 1.00 0.00 H +HETATM 1383 H HOH A 461 3.090 3.252 18.833 1.00 0.00 H +HETATM 1384 O HOH A 462 5.823 3.874 20.505 1.00 0.00 O +HETATM 1385 H HOH A 462 6.244 4.651 20.137 1.00 0.00 H +HETATM 1386 H HOH A 462 6.328 3.138 20.159 1.00 0.00 H +HETATM 1387 O HOH A 463 2.450 14.891 3.529 1.00 0.00 O +HETATM 1388 H HOH A 463 3.245 14.577 3.959 1.00 0.00 H +HETATM 1389 H HOH A 463 1.929 15.273 4.235 1.00 0.00 H +HETATM 1390 O HOH A 464 4.549 13.494 5.021 1.00 0.00 O +HETATM 1391 H HOH A 464 4.486 12.639 4.593 1.00 0.00 H +HETATM 1392 H HOH A 464 4.297 13.329 5.929 1.00 0.00 H +HETATM 1393 O HOH A 465 12.956 8.403 21.245 1.00 0.00 O +HETATM 1394 H HOH A 465 13.615 9.083 21.103 1.00 0.00 H +HETATM 1395 H HOH A 465 12.767 8.442 22.182 1.00 0.00 H +HETATM 1396 O HOH A 466 15.336 10.100 21.040 1.00 0.00 O +HETATM 1397 H HOH A 466 15.896 9.503 20.542 1.00 0.00 H +HETATM 1398 H HOH A 466 15.779 10.202 21.882 1.00 0.00 H +HETATM 1399 O HOH A 467 3.014 12.343 7.419 1.00 0.00 O +HETATM 1400 H HOH A 467 2.608 11.544 7.755 1.00 0.00 H +HETATM 1401 H HOH A 467 2.442 13.048 7.720 1.00 0.00 H +HETATM 1402 O HOH A 468 1.401 9.969 8.009 1.00 0.00 O +HETATM 1403 H HOH A 468 1.463 9.537 7.157 1.00 0.00 H +HETATM 1404 H HOH A 468 0.473 10.180 8.107 1.00 0.00 H +HETATM 1405 O HOH A 469 10.696 15.852 2.710 1.00 0.00 O +HETATM 1406 H HOH A 469 11.566 15.874 3.107 1.00 0.00 H +HETATM 1407 H HOH A 469 10.097 16.047 3.431 1.00 0.00 H +HETATM 1408 O HOH A 470 13.219 15.398 4.129 1.00 0.00 O +HETATM 1409 H HOH A 470 13.461 14.562 3.729 1.00 0.00 H +HETATM 1410 H HOH A 470 13.080 15.193 5.053 1.00 0.00 H +HETATM 1411 O HOH A 471 0.467 0.845 13.050 1.00 0.00 O +HETATM 1412 H HOH A 471 1.259 1.112 12.584 1.00 0.00 H +HETATM 1413 H HOH A 471 0.000 0.287 12.428 1.00 0.00 H +HETATM 1414 O HOH A 472 2.540 2.030 11.353 1.00 0.00 O +HETATM 1415 H HOH A 472 2.409 2.950 11.585 1.00 0.00 H +HETATM 1416 H HOH A 472 2.317 1.981 10.423 1.00 0.00 H +HETATM 1417 O HOH A 473 14.677 15.144 12.967 1.00 0.00 O +HETATM 1418 H HOH A 473 14.005 15.650 13.424 1.00 0.00 H +HETATM 1419 H HOH A 473 14.791 14.358 13.501 1.00 0.00 H +HETATM 1420 O HOH A 474 13.050 16.833 14.724 1.00 0.00 O +HETATM 1421 H HOH A 474 13.571 17.635 14.676 1.00 0.00 H +HETATM 1422 H HOH A 474 13.108 16.561 15.639 1.00 0.00 H +HETATM 1423 O HOH A 475 20.686 4.068 17.750 1.00 0.00 O +HETATM 1424 H HOH A 475 21.168 4.804 18.125 1.00 0.00 H +HETATM 1425 H HOH A 475 20.699 4.228 16.806 1.00 0.00 H +HETATM 1426 O HOH A 476 21.676 6.615 18.805 1.00 0.00 O +HETATM 1427 H HOH A 476 20.991 6.778 19.456 1.00 0.00 H +HETATM 1428 H HOH A 476 21.583 7.327 18.173 1.00 0.00 H +HETATM 1429 O HOH A 477 10.815 16.801 5.372 1.00 0.00 O +HETATM 1430 H HOH A 477 11.477 17.348 4.951 1.00 0.00 H +HETATM 1431 H HOH A 477 11.305 16.269 6.000 1.00 0.00 H +HETATM 1432 O HOH A 478 12.969 17.997 3.787 1.00 0.00 O +HETATM 1433 H HOH A 478 12.640 17.784 2.913 1.00 0.00 H +HETATM 1434 H HOH A 478 13.787 17.507 3.863 1.00 0.00 H +HETATM 1435 O HOH A 479 17.839 4.145 7.582 1.00 0.00 O +HETATM 1436 H HOH A 479 17.829 3.860 6.669 1.00 0.00 H +HETATM 1437 H HOH A 479 17.531 3.385 8.075 1.00 0.00 H +HETATM 1438 O HOH A 480 17.239 3.357 4.825 1.00 0.00 O +HETATM 1439 H HOH A 480 16.777 4.148 4.546 1.00 0.00 H +HETATM 1440 H HOH A 480 16.580 2.665 4.784 1.00 0.00 H +HETATM 1441 O HOH A 481 13.053 24.008 23.329 1.00 0.00 O +HETATM 1442 H HOH A 481 12.745 23.135 23.569 1.00 0.00 H +HETATM 1443 H HOH A 481 12.915 24.060 22.383 1.00 0.00 H +HETATM 1444 O HOH A 482 12.611 21.159 23.845 1.00 0.00 O +HETATM 1445 H HOH A 482 13.404 20.978 24.350 1.00 0.00 H +HETATM 1446 H HOH A 482 12.703 20.630 23.052 1.00 0.00 H +HETATM 1447 O HOH A 483 8.434 16.946 13.288 1.00 0.00 O +HETATM 1448 H HOH A 483 7.506 17.178 13.266 1.00 0.00 H +HETATM 1449 H HOH A 483 8.761 17.179 12.419 1.00 0.00 H +HETATM 1450 O HOH A 484 5.536 17.168 12.918 1.00 0.00 O +HETATM 1451 H HOH A 484 5.279 16.319 13.280 1.00 0.00 H +HETATM 1452 H HOH A 484 5.287 17.122 11.995 1.00 0.00 H +HETATM 1453 O HOH A 485 3.469 23.456 9.544 1.00 0.00 O +HETATM 1454 H HOH A 485 3.137 22.601 9.816 1.00 0.00 H +HETATM 1455 H HOH A 485 2.700 24.025 9.548 1.00 0.00 H +HETATM 1456 O HOH A 486 2.255 20.805 9.835 1.00 0.00 O +HETATM 1457 H HOH A 486 2.699 20.363 9.111 1.00 0.00 H +HETATM 1458 H HOH A 486 1.330 20.804 9.589 1.00 0.00 H +HETATM 1459 O HOH A 487 19.980 7.154 11.720 1.00 0.00 O +HETATM 1460 H HOH A 487 19.662 8.054 11.789 1.00 0.00 H +HETATM 1461 H HOH A 487 19.187 6.618 11.731 1.00 0.00 H +HETATM 1462 O HOH A 488 18.938 9.782 12.489 1.00 0.00 O +HETATM 1463 H HOH A 488 19.561 9.986 13.187 1.00 0.00 H +HETATM 1464 H HOH A 488 18.092 9.719 12.932 1.00 0.00 H +HETATM 1465 O HOH A 489 4.081 26.967 24.557 1.00 0.00 O +HETATM 1466 H HOH A 489 3.335 26.656 25.069 1.00 0.00 H +HETATM 1467 H HOH A 489 3.722 27.136 23.686 1.00 0.00 H +HETATM 1468 O HOH A 490 1.883 25.519 25.844 1.00 0.00 O +HETATM 1469 H HOH A 490 2.380 24.772 26.179 1.00 0.00 H +HETATM 1470 H HOH A 490 1.279 25.141 25.206 1.00 0.00 H +HETATM 1471 O HOH A 491 8.891 17.484 22.971 1.00 0.00 O +HETATM 1472 H HOH A 491 9.659 17.253 22.449 1.00 0.00 H +HETATM 1473 H HOH A 491 9.133 17.256 23.869 1.00 0.00 H +HETATM 1474 O HOH A 492 11.050 16.238 21.432 1.00 0.00 O +HETATM 1475 H HOH A 492 10.517 15.766 20.792 1.00 0.00 H +HETATM 1476 H HOH A 492 11.497 15.552 21.928 1.00 0.00 H +HETATM 1477 O HOH A 493 19.647 15.273 7.281 1.00 0.00 O +HETATM 1478 H HOH A 493 20.473 15.684 7.029 1.00 0.00 H +HETATM 1479 H HOH A 493 18.972 15.862 6.943 1.00 0.00 H +HETATM 1480 O HOH A 494 22.071 16.886 6.951 1.00 0.00 O +HETATM 1481 H HOH A 494 22.429 16.790 7.834 1.00 0.00 H +HETATM 1482 H HOH A 494 21.874 17.819 6.869 1.00 0.00 H +HETATM 1483 O HOH A 495 18.540 29.783 9.963 1.00 0.00 O +HETATM 1484 H HOH A 495 19.259 29.492 10.525 1.00 0.00 H +HETATM 1485 H HOH A 495 18.960 30.008 9.133 1.00 0.00 H +HETATM 1486 O HOH A 496 20.851 29.456 11.735 1.00 0.00 O +HETATM 1487 H HOH A 496 20.560 30.014 12.457 1.00 0.00 H +HETATM 1488 H HOH A 496 21.632 29.891 11.393 1.00 0.00 H +HETATM 1489 O HOH A 497 9.249 16.837 17.698 1.00 0.00 O +HETATM 1490 H HOH A 497 9.104 15.960 17.342 1.00 0.00 H +HETATM 1491 H HOH A 497 9.740 16.690 18.507 1.00 0.00 H +HETATM 1492 O HOH A 498 8.394 14.119 17.013 1.00 0.00 O +HETATM 1493 H HOH A 498 7.463 14.292 16.872 1.00 0.00 H +HETATM 1494 H HOH A 498 8.420 13.532 17.768 1.00 0.00 H +HETATM 1495 O HOH A 499 3.574 8.463 5.531 1.00 0.00 O +HETATM 1496 H HOH A 499 3.916 8.004 4.764 1.00 0.00 H +HETATM 1497 H HOH A 499 4.144 8.190 6.249 1.00 0.00 H +HETATM 1498 O HOH A 500 4.349 6.601 3.406 1.00 0.00 O +HETATM 1499 H HOH A 500 3.476 6.298 3.154 1.00 0.00 H +HETATM 1500 H HOH A 500 4.784 5.822 3.752 1.00 0.00 H +HETATM 1501 O HOH A 501 6.158 25.544 0.631 1.00 0.00 O +HETATM 1502 H HOH A 501 5.236 25.774 0.744 1.00 0.00 H +HETATM 1503 H HOH A 501 6.335 24.912 1.328 1.00 0.00 H +HETATM 1504 O HOH A 502 3.529 26.575 1.409 1.00 0.00 O +HETATM 1505 H HOH A 502 3.719 27.512 1.355 1.00 0.00 H +HETATM 1506 H HOH A 502 3.341 26.420 2.335 1.00 0.00 H +HETATM 1507 O HOH A 503 0.107 15.082 12.422 1.00 0.00 O +HETATM 1508 H HOH A 503 0.727 14.468 12.027 1.00 0.00 H +HETATM 1509 H HOH A 503 0.643 15.629 12.995 1.00 0.00 H +HETATM 1510 O HOH A 504 1.975 12.935 11.724 1.00 0.00 O +HETATM 1511 H HOH A 504 1.414 12.185 11.925 1.00 0.00 H +HETATM 1512 H HOH A 504 2.698 12.870 12.347 1.00 0.00 H +HETATM 1513 O HOH A 505 15.717 28.853 24.021 1.00 0.00 O +HETATM 1514 H HOH A 505 15.636 28.103 23.432 1.00 0.00 H +HETATM 1515 H HOH A 505 15.358 28.545 24.853 1.00 0.00 H +HETATM 1516 O HOH A 506 14.913 26.711 22.191 1.00 0.00 O +HETATM 1517 H HOH A 506 14.518 27.248 21.504 1.00 0.00 H +HETATM 1518 H HOH A 506 14.187 26.193 22.540 1.00 0.00 H +HETATM 1519 O HOH A 507 17.988 10.137 20.291 1.00 0.00 O +HETATM 1520 H HOH A 507 18.933 10.185 20.150 1.00 0.00 H +HETATM 1521 H HOH A 507 17.883 10.196 21.241 1.00 0.00 H +HETATM 1522 O HOH A 508 20.878 9.734 20.029 1.00 0.00 O +HETATM 1523 H HOH A 508 20.866 8.974 19.447 1.00 0.00 H +HETATM 1524 H HOH A 508 21.272 9.412 20.840 1.00 0.00 H +HETATM 1525 O HOH A 509 10.866 10.632 23.910 1.00 0.00 O +HETATM 1526 H HOH A 509 10.965 11.394 23.339 1.00 0.00 H +HETATM 1527 H HOH A 509 11.617 10.677 24.503 1.00 0.00 H +HETATM 1528 O HOH A 510 11.568 12.645 21.900 1.00 0.00 O +HETATM 1529 H HOH A 510 11.427 12.118 21.112 1.00 0.00 H +HETATM 1530 H HOH A 510 12.505 12.839 21.896 1.00 0.00 H +HETATM 1531 O HOH A 511 22.133 21.517 19.656 1.00 0.00 O +HETATM 1532 H HOH A 511 22.978 21.535 19.207 1.00 0.00 H +HETATM 1533 H HOH A 511 22.354 21.413 20.581 1.00 0.00 H +HETATM 1534 O HOH A 512 24.711 21.000 18.362 1.00 0.00 O +HETATM 1535 H HOH A 512 24.421 20.357 17.714 1.00 0.00 H +HETATM 1536 H HOH A 512 25.309 20.517 18.932 1.00 0.00 H +HETATM 1537 O HOH A 513 22.483 20.152 3.632 1.00 0.00 O +HETATM 1538 H HOH A 513 22.688 20.943 4.131 1.00 0.00 H +HETATM 1539 H HOH A 513 22.505 20.432 2.717 1.00 0.00 H +HETATM 1540 O HOH A 514 22.566 22.716 5.047 1.00 0.00 O +HETATM 1541 H HOH A 514 21.825 22.579 5.639 1.00 0.00 H +HETATM 1542 H HOH A 514 22.298 23.445 4.488 1.00 0.00 H +HETATM 1543 O HOH A 515 12.885 2.922 19.210 1.00 0.00 O +HETATM 1544 H HOH A 515 13.557 3.131 18.561 1.00 0.00 H +HETATM 1545 H HOH A 515 13.340 2.967 20.051 1.00 0.00 H +HETATM 1546 O HOH A 516 15.117 3.020 17.315 1.00 0.00 O +HETATM 1547 H HOH A 516 14.881 2.266 16.774 1.00 0.00 H +HETATM 1548 H HOH A 516 15.947 2.774 17.723 1.00 0.00 H +HETATM 1549 O HOH A 517 21.608 24.665 12.250 1.00 0.00 O +HETATM 1550 H HOH A 517 22.017 24.810 11.397 1.00 0.00 H +HETATM 1551 H HOH A 517 22.233 25.025 12.880 1.00 0.00 H +HETATM 1552 O HOH A 518 23.184 24.656 9.780 1.00 0.00 O +HETATM 1553 H HOH A 518 23.023 23.751 9.509 1.00 0.00 H +HETATM 1554 H HOH A 518 24.125 24.693 9.953 1.00 0.00 H +HETATM 1555 O HOH A 519 26.128 19.010 23.405 1.00 0.00 O +HETATM 1556 H HOH A 519 25.683 18.703 24.194 1.00 0.00 H +HETATM 1557 H HOH A 519 27.053 19.052 23.651 1.00 0.00 H +HETATM 1558 O HOH A 520 24.833 18.614 26.003 1.00 0.00 O +HETATM 1559 H HOH A 520 24.173 19.305 25.942 1.00 0.00 H +HETATM 1560 H HOH A 520 25.395 18.880 26.730 1.00 0.00 H +HETATM 1561 O HOH A 521 17.489 25.987 28.499 1.00 0.00 O +HETATM 1562 H HOH A 521 18.185 26.448 28.031 1.00 0.00 H +HETATM 1563 H HOH A 521 16.872 25.726 27.816 1.00 0.00 H +HETATM 1564 O HOH A 522 19.243 27.833 27.049 1.00 0.00 O +HETATM 1565 H HOH A 522 19.218 28.568 27.663 1.00 0.00 H +HETATM 1566 H HOH A 522 18.833 28.169 26.253 1.00 0.00 H +HETATM 1567 O HOH A 523 20.277 4.192 20.041 1.00 0.00 O +HETATM 1568 H HOH A 523 20.534 4.541 20.894 1.00 0.00 H +HETATM 1569 H HOH A 523 20.707 3.339 19.991 1.00 0.00 H +HETATM 1570 O HOH A 524 21.566 5.376 22.391 1.00 0.00 O +HETATM 1571 H HOH A 524 21.810 6.221 22.011 1.00 0.00 H +HETATM 1572 H HOH A 524 22.399 4.953 22.596 1.00 0.00 H +HETATM 1573 O HOH A 525 19.781 11.056 28.807 1.00 0.00 O +HETATM 1574 H HOH A 525 19.185 10.519 28.285 1.00 0.00 H +HETATM 1575 H HOH A 525 20.347 10.425 29.251 1.00 0.00 H +HETATM 1576 O HOH A 526 17.691 9.320 27.711 1.00 0.00 O +HETATM 1577 H HOH A 526 16.925 9.799 28.026 1.00 0.00 H +HETATM 1578 H HOH A 526 17.651 8.476 28.161 1.00 0.00 H +HETATM 1579 O HOH A 527 5.016 16.205 4.351 1.00 0.00 O +HETATM 1580 H HOH A 527 5.673 16.847 4.085 1.00 0.00 H +HETATM 1581 H HOH A 527 5.516 15.405 4.516 1.00 0.00 H +HETATM 1582 O HOH A 528 7.011 17.896 3.030 1.00 0.00 O +HETATM 1583 H HOH A 528 6.494 18.161 2.269 1.00 0.00 H +HETATM 1584 H HOH A 528 7.733 17.384 2.666 1.00 0.00 H +HETATM 1585 O HOH A 529 19.131 7.519 26.179 1.00 0.00 O +HETATM 1586 H HOH A 529 18.278 7.170 26.437 1.00 0.00 H +HETATM 1587 H HOH A 529 18.978 7.921 25.324 1.00 0.00 H +HETATM 1588 O HOH A 530 16.642 6.030 26.596 1.00 0.00 O +HETATM 1589 H HOH A 530 17.019 5.180 26.827 1.00 0.00 H +HETATM 1590 H HOH A 530 16.174 5.873 25.777 1.00 0.00 H +HETATM 1591 O HOH A 531 12.834 5.183 9.988 1.00 0.00 O +HETATM 1592 H HOH A 531 12.161 4.647 10.406 1.00 0.00 H +HETATM 1593 H HOH A 531 12.545 5.268 9.080 1.00 0.00 H +HETATM 1594 O HOH A 532 11.034 3.104 11.000 1.00 0.00 O +HETATM 1595 H HOH A 532 11.688 2.526 11.393 1.00 0.00 H +HETATM 1596 H HOH A 532 10.648 2.587 10.293 1.00 0.00 H +HETATM 1597 O HOH A 533 5.480 5.343 15.151 1.00 0.00 O +HETATM 1598 H HOH A 533 5.816 4.527 15.522 1.00 0.00 H +HETATM 1599 H HOH A 533 4.719 5.557 15.692 1.00 0.00 H +HETATM 1600 O HOH A 534 6.070 2.603 16.004 1.00 0.00 O +HETATM 1601 H HOH A 534 6.125 2.192 15.141 1.00 0.00 H +HETATM 1602 H HOH A 534 5.318 2.186 16.423 1.00 0.00 H +HETATM 1603 O HOH A 535 16.222 9.792 9.346 1.00 0.00 O +HETATM 1604 H HOH A 535 15.420 9.402 8.998 1.00 0.00 H +HETATM 1605 H HOH A 535 16.249 9.510 10.260 1.00 0.00 H +HETATM 1606 O HOH A 536 13.505 9.026 8.562 1.00 0.00 O +HETATM 1607 H HOH A 536 13.227 9.856 8.174 1.00 0.00 H +HETATM 1608 H HOH A 536 12.931 8.908 9.319 1.00 0.00 H +HETATM 1609 O HOH A 537 4.339 3.990 13.311 1.00 0.00 O +HETATM 1610 H HOH A 537 3.550 3.456 13.397 1.00 0.00 H +HETATM 1611 H HOH A 537 5.027 3.471 13.728 1.00 0.00 H +HETATM 1612 O HOH A 538 1.923 2.542 14.119 1.00 0.00 O +HETATM 1613 H HOH A 538 1.415 3.283 14.450 1.00 0.00 H +HETATM 1614 H HOH A 538 2.074 1.990 14.886 1.00 0.00 H +HETATM 1615 O HOH A 539 29.552 2.439 28.550 1.00 0.00 O +HETATM 1616 H HOH A 539 28.733 2.734 28.948 1.00 0.00 H +HETATM 1617 H HOH A 539 29.459 2.654 27.622 1.00 0.00 H +HETATM 1618 O HOH A 540 26.826 2.860 29.539 1.00 0.00 O +HETATM 1619 H HOH A 540 26.710 2.028 30.000 1.00 0.00 H +HETATM 1620 H HOH A 540 26.180 2.837 28.834 1.00 0.00 H +HETATM 1621 O HOH A 541 14.541 27.600 15.786 1.00 0.00 O +HETATM 1622 H HOH A 541 13.777 28.025 15.396 1.00 0.00 H +HETATM 1623 H HOH A 541 14.388 27.649 16.729 1.00 0.00 H +HETATM 1624 O HOH A 542 12.466 29.390 14.748 1.00 0.00 O +HETATM 1625 H HOH A 542 13.014 29.930 14.178 1.00 0.00 H +HETATM 1626 H HOH A 542 12.144 29.994 15.417 1.00 0.00 H +HETATM 1627 O HOH A 543 18.032 28.666 13.242 1.00 0.00 O +HETATM 1628 H HOH A 543 17.570 27.828 13.230 1.00 0.00 H +HETATM 1629 H HOH A 543 18.551 28.667 12.437 1.00 0.00 H +HETATM 1630 O HOH A 544 17.125 25.883 13.370 1.00 0.00 O +HETATM 1631 H HOH A 544 17.377 25.691 14.274 1.00 0.00 H +HETATM 1632 H HOH A 544 17.669 25.303 12.838 1.00 0.00 H +HETATM 1633 O HOH A 545 19.405 8.955 0.350 1.00 0.00 O +HETATM 1634 H HOH A 545 18.538 8.697 0.661 1.00 0.00 H +HETATM 1635 H HOH A 545 19.456 9.894 0.532 1.00 0.00 H +HETATM 1636 O HOH A 546 16.565 8.407 0.814 1.00 0.00 O +HETATM 1637 H HOH A 546 16.373 7.939 -0.000 1.00 0.00 H +HETATM 1638 H HOH A 546 16.032 9.201 0.768 1.00 0.00 H +HETATM 1639 O HOH A 547 4.960 19.274 21.490 1.00 0.00 O +HETATM 1640 H HOH A 547 4.607 18.754 20.769 1.00 0.00 H +HETATM 1641 H HOH A 547 4.188 19.634 21.928 1.00 0.00 H +HETATM 1642 O HOH A 548 3.802 18.192 19.026 1.00 0.00 O +HETATM 1643 H HOH A 548 4.403 18.591 18.396 1.00 0.00 H +HETATM 1644 H HOH A 548 2.951 18.581 18.827 1.00 0.00 H +HETATM 1645 O HOH A 549 10.578 29.122 26.330 1.00 0.00 O +HETATM 1646 H HOH A 549 10.013 28.370 26.505 1.00 0.00 H +HETATM 1647 H HOH A 549 10.913 28.970 25.446 1.00 0.00 H +HETATM 1648 O HOH A 550 9.343 26.540 26.955 1.00 0.00 O +HETATM 1649 H HOH A 550 9.748 26.389 27.810 1.00 0.00 H +HETATM 1650 H HOH A 550 9.678 25.837 26.401 1.00 0.00 H +HETATM 1651 O HOH A 551 25.595 25.278 29.408 1.00 0.00 O +HETATM 1652 H HOH A 551 25.300 25.545 28.538 1.00 0.00 H +HETATM 1653 H HOH A 551 24.970 25.684 30.009 1.00 0.00 H +HETATM 1654 O HOH A 552 24.940 26.600 26.877 1.00 0.00 O +HETATM 1655 H HOH A 552 25.823 26.868 26.621 1.00 0.00 H +HETATM 1656 H HOH A 552 24.467 27.421 27.011 1.00 0.00 H +HETATM 1657 O HOH A 553 20.360 15.761 19.335 1.00 0.00 O +HETATM 1658 H HOH A 553 19.586 15.198 19.339 1.00 0.00 H +HETATM 1659 H HOH A 553 20.273 16.295 20.124 1.00 0.00 H +HETATM 1660 O HOH A 554 17.716 14.510 19.163 1.00 0.00 O +HETATM 1661 H HOH A 554 17.520 14.713 18.248 1.00 0.00 H +HETATM 1662 H HOH A 554 17.058 14.989 19.665 1.00 0.00 H +HETATM 1663 O HOH A 555 8.151 15.666 7.622 1.00 0.00 O +HETATM 1664 H HOH A 555 7.438 16.305 7.634 1.00 0.00 H +HETATM 1665 H HOH A 555 7.711 14.816 7.610 1.00 0.00 H +HETATM 1666 O HOH A 556 5.929 17.482 8.215 1.00 0.00 O +HETATM 1667 H HOH A 556 6.328 17.967 8.938 1.00 0.00 H +HETATM 1668 H HOH A 556 5.186 17.025 8.611 1.00 0.00 H +HETATM 1669 O HOH A 557 29.564 0.850 6.168 1.00 0.00 O +HETATM 1670 H HOH A 557 28.836 1.194 6.685 1.00 0.00 H +HETATM 1671 H HOH A 557 29.945 1.621 5.746 1.00 0.00 H +HETATM 1672 O HOH A 558 27.062 1.930 7.245 1.00 0.00 O +HETATM 1673 H HOH A 558 26.461 1.266 6.905 1.00 0.00 H +HETATM 1674 H HOH A 558 26.802 2.740 6.807 1.00 0.00 H +HETATM 1675 O HOH A 559 28.605 29.840 25.135 1.00 0.00 O +HETATM 1676 H HOH A 559 28.169 29.015 25.347 1.00 0.00 H +HETATM 1677 H HOH A 559 28.543 29.907 24.182 1.00 0.00 H +HETATM 1678 O HOH A 560 27.759 27.074 25.599 1.00 0.00 O +HETATM 1679 H HOH A 560 28.485 26.793 26.158 1.00 0.00 H +HETATM 1680 H HOH A 560 27.838 26.536 24.812 1.00 0.00 H +HETATM 1681 O HOH A 561 10.082 10.888 4.195 1.00 0.00 O +HETATM 1682 H HOH A 561 10.712 11.219 4.835 1.00 0.00 H +HETATM 1683 H HOH A 561 10.514 11.008 3.349 1.00 0.00 H +HETATM 1684 O HOH A 562 11.826 12.421 5.982 1.00 0.00 O +HETATM 1685 H HOH A 562 11.156 12.947 6.420 1.00 0.00 H +HETATM 1686 H HOH A 562 12.360 13.056 5.506 1.00 0.00 H +HETATM 1687 O HOH A 563 6.391 26.908 11.949 1.00 0.00 O +HETATM 1688 H HOH A 563 5.701 26.778 11.298 1.00 0.00 H +HETATM 1689 H HOH A 563 5.925 26.981 12.781 1.00 0.00 H +HETATM 1690 O HOH A 564 4.196 27.078 10.016 1.00 0.00 O +HETATM 1691 H HOH A 564 4.559 27.755 9.444 1.00 0.00 H +HETATM 1692 H HOH A 564 3.413 27.477 10.394 1.00 0.00 H +HETATM 1693 O HOH A 565 13.734 25.683 19.308 1.00 0.00 O +HETATM 1694 H HOH A 565 14.393 26.223 18.874 1.00 0.00 H +HETATM 1695 H HOH A 565 14.081 25.540 20.189 1.00 0.00 H +HETATM 1696 O HOH A 566 16.045 26.843 17.931 1.00 0.00 O +HETATM 1697 H HOH A 566 16.052 26.276 17.159 1.00 0.00 H +HETATM 1698 H HOH A 566 16.867 26.649 18.381 1.00 0.00 H +HETATM 1699 O HOH A 567 14.852 26.745 13.127 1.00 0.00 O +HETATM 1700 H HOH A 567 14.969 26.051 13.776 1.00 0.00 H +HETATM 1701 H HOH A 567 14.981 27.557 13.617 1.00 0.00 H +HETATM 1702 O HOH A 568 14.679 24.766 15.280 1.00 0.00 O +HETATM 1703 H HOH A 568 13.874 24.325 15.007 1.00 0.00 H +HETATM 1704 H HOH A 568 14.461 25.167 16.121 1.00 0.00 H +HETATM 1705 O HOH A 569 8.715 1.641 7.234 1.00 0.00 O +HETATM 1706 H HOH A 569 9.389 0.968 7.331 1.00 0.00 H +HETATM 1707 H HOH A 569 8.580 1.711 6.289 1.00 0.00 H +HETATM 1708 O HOH A 570 11.139 -0.000 7.373 1.00 0.00 O +HETATM 1709 H HOH A 570 11.649 0.546 7.971 1.00 0.00 H +HETATM 1710 H HOH A 570 11.631 0.015 6.552 1.00 0.00 H +HETATM 1711 O HOH A 571 19.616 10.994 15.669 1.00 0.00 O +HETATM 1712 H HOH A 571 19.203 11.696 16.171 1.00 0.00 H +HETATM 1713 H HOH A 571 19.866 11.404 14.841 1.00 0.00 H +HETATM 1714 O HOH A 572 17.900 13.047 16.863 1.00 0.00 O +HETATM 1715 H HOH A 572 17.148 12.497 17.083 1.00 0.00 H +HETATM 1716 H HOH A 572 17.567 13.662 16.209 1.00 0.00 H +HETATM 1717 O HOH A 573 16.420 8.996 15.699 1.00 0.00 O +HETATM 1718 H HOH A 573 15.715 9.057 16.343 1.00 0.00 H +HETATM 1719 H HOH A 573 16.202 9.655 15.040 1.00 0.00 H +HETATM 1720 O HOH A 574 13.956 8.887 17.280 1.00 0.00 O +HETATM 1721 H HOH A 574 13.826 7.938 17.280 1.00 0.00 H +HETATM 1722 H HOH A 574 13.205 9.234 16.800 1.00 0.00 H +HETATM 1723 O HOH A 575 26.717 12.637 20.231 1.00 0.00 O +HETATM 1724 H HOH A 575 27.466 12.929 19.713 1.00 0.00 H +HETATM 1725 H HOH A 575 26.880 12.985 21.108 1.00 0.00 H +HETATM 1726 O HOH A 576 29.291 13.104 18.911 1.00 0.00 O +HETATM 1727 H HOH A 576 29.431 12.227 18.553 1.00 0.00 H +HETATM 1728 H HOH A 576 30.001 13.225 19.541 1.00 0.00 H +HETATM 1729 O HOH A 577 7.750 24.754 27.173 1.00 0.00 O +HETATM 1730 H HOH A 577 7.528 25.380 26.483 1.00 0.00 H +HETATM 1731 H HOH A 577 7.289 25.076 27.947 1.00 0.00 H +HETATM 1732 O HOH A 578 7.459 27.007 25.322 1.00 0.00 O +HETATM 1733 H HOH A 578 8.376 27.098 25.060 1.00 0.00 H +HETATM 1734 H HOH A 578 7.256 27.823 25.777 1.00 0.00 H +HETATM 1735 O HOH A 579 2.514 7.721 21.694 1.00 0.00 O +HETATM 1736 H HOH A 579 2.110 8.475 21.266 1.00 0.00 H +HETATM 1737 H HOH A 579 2.582 7.061 21.004 1.00 0.00 H +HETATM 1738 O HOH A 580 0.788 9.727 20.438 1.00 0.00 O +HETATM 1739 H HOH A 580 0.148 9.829 21.143 1.00 0.00 H +HETATM 1740 H HOH A 580 0.288 9.365 19.707 1.00 0.00 H +HETATM 1741 O HOH A 581 19.374 8.623 14.961 1.00 0.00 O +HETATM 1742 H HOH A 581 19.014 8.234 15.758 1.00 0.00 H +HETATM 1743 H HOH A 581 18.927 8.168 14.248 1.00 0.00 H +HETATM 1744 O HOH A 582 18.625 6.993 17.277 1.00 0.00 O +HETATM 1745 H HOH A 582 19.497 6.862 17.650 1.00 0.00 H +HETATM 1746 H HOH A 582 18.336 6.116 17.023 1.00 0.00 H +HETATM 1747 O HOH A 583 13.798 29.714 26.324 1.00 0.00 O +HETATM 1748 H HOH A 583 13.412 29.457 27.161 1.00 0.00 H +HETATM 1749 H HOH A 583 14.684 30.002 26.546 1.00 0.00 H +HETATM 1750 O HOH A 584 12.558 29.495 28.970 1.00 0.00 O +HETATM 1751 H HOH A 584 11.763 30.001 28.799 1.00 0.00 H +HETATM 1752 H HOH A 584 13.029 30.000 29.631 1.00 0.00 H +HETATM 1753 O HOH A 585 21.729 14.853 8.724 1.00 0.00 O +HETATM 1754 H HOH A 585 22.134 14.545 7.914 1.00 0.00 H +HETATM 1755 H HOH A 585 22.286 14.503 9.419 1.00 0.00 H +HETATM 1756 O HOH A 586 22.720 13.408 6.376 1.00 0.00 O +HETATM 1757 H HOH A 586 21.882 13.096 6.034 1.00 0.00 H +HETATM 1758 H HOH A 586 23.194 12.613 6.616 1.00 0.00 H +HETATM 1759 O HOH A 587 20.887 16.799 17.469 1.00 0.00 O +HETATM 1760 H HOH A 587 20.731 17.124 16.582 1.00 0.00 H +HETATM 1761 H HOH A 587 21.758 17.125 17.694 1.00 0.00 H +HETATM 1762 O HOH A 588 20.760 17.366 14.597 1.00 0.00 O +HETATM 1763 H HOH A 588 20.478 16.503 14.292 1.00 0.00 H +HETATM 1764 H HOH A 588 21.629 17.485 14.214 1.00 0.00 H +HETATM 1765 O HOH A 589 17.969 24.961 25.033 1.00 0.00 O +HETATM 1766 H HOH A 589 17.454 24.473 24.390 1.00 0.00 H +HETATM 1767 H HOH A 589 17.373 25.087 25.771 1.00 0.00 H +HETATM 1768 O HOH A 590 16.150 23.979 22.956 1.00 0.00 O +HETATM 1769 H HOH A 590 16.402 24.574 22.250 1.00 0.00 H +HETATM 1770 H HOH A 590 15.237 24.198 23.144 1.00 0.00 H +HETATM 1771 O HOH A 591 22.588 21.581 0.476 1.00 0.00 O +HETATM 1772 H HOH A 591 23.418 21.335 0.884 1.00 0.00 H +HETATM 1773 H HOH A 591 22.784 22.387 -0.001 1.00 0.00 H +HETATM 1774 O HOH A 592 25.002 21.244 2.103 1.00 0.00 O +HETATM 1775 H HOH A 592 24.585 21.110 2.954 1.00 0.00 H +HETATM 1776 H HOH A 592 25.489 22.062 2.198 1.00 0.00 H +HETATM 1777 O HOH A 593 28.331 29.731 4.100 1.00 0.00 O +HETATM 1778 H HOH A 593 28.477 28.926 3.603 1.00 0.00 H +HETATM 1779 H HOH A 593 27.585 29.533 4.666 1.00 0.00 H +HETATM 1780 O HOH A 594 28.324 27.442 2.272 1.00 0.00 O +HETATM 1781 H HOH A 594 28.367 27.919 1.443 1.00 0.00 H +HETATM 1782 H HOH A 594 27.476 26.999 2.252 1.00 0.00 H +HETATM 1783 O HOH A 595 4.388 8.859 12.020 1.00 0.00 O +HETATM 1784 H HOH A 595 4.285 7.920 12.175 1.00 0.00 H +HETATM 1785 H HOH A 595 4.435 8.941 11.067 1.00 0.00 H +HETATM 1786 O HOH A 596 4.639 5.963 12.385 1.00 0.00 O +HETATM 1787 H HOH A 596 5.333 5.960 13.044 1.00 0.00 H +HETATM 1788 H HOH A 596 5.028 5.536 11.622 1.00 0.00 H +HETATM 1789 O HOH A 597 1.522 20.651 15.121 1.00 0.00 O +HETATM 1790 H HOH A 597 1.699 21.199 14.357 1.00 0.00 H +HETATM 1791 H HOH A 597 0.679 20.962 15.451 1.00 0.00 H +HETATM 1792 O HOH A 598 2.209 22.728 13.173 1.00 0.00 O +HETATM 1793 H HOH A 598 3.101 22.914 13.468 1.00 0.00 H +HETATM 1794 H HOH A 598 1.728 23.540 13.328 1.00 0.00 H +HETATM 1795 O HOH A 599 -0.000 11.291 17.706 1.00 0.00 O +HETATM 1796 H HOH A 599 0.577 11.234 18.467 1.00 0.00 H +HETATM 1797 H HOH A 599 0.127 10.462 17.245 1.00 0.00 H +HETATM 1798 O HOH A 600 2.186 11.235 19.656 1.00 0.00 O +HETATM 1799 H HOH A 600 2.552 12.104 19.487 1.00 0.00 H +HETATM 1800 H HOH A 600 2.879 10.627 19.402 1.00 0.00 H +HETATM 1801 O HOH A 601 1.219 29.844 12.900 1.00 0.00 O +HETATM 1802 H HOH A 601 1.115 29.783 11.950 1.00 0.00 H +HETATM 1803 H HOH A 601 2.130 29.596 13.058 1.00 0.00 H +HETATM 1804 O HOH A 602 0.873 29.090 10.090 1.00 0.00 O +HETATM 1805 H HOH A 602 0.065 28.583 10.175 1.00 0.00 H +HETATM 1806 H HOH A 602 1.529 28.455 9.804 1.00 0.00 H +HETATM 1807 O HOH A 603 21.231 10.420 11.823 1.00 0.00 O +HETATM 1808 H HOH A 603 21.643 11.058 12.404 1.00 0.00 H +HETATM 1809 H HOH A 603 20.505 10.895 11.419 1.00 0.00 H +HETATM 1810 O HOH A 604 22.046 12.262 13.951 1.00 0.00 O +HETATM 1811 H HOH A 604 22.056 11.642 14.681 1.00 0.00 H +HETATM 1812 H HOH A 604 21.354 12.885 14.172 1.00 0.00 H +HETATM 1813 O HOH A 605 0.263 20.719 11.915 1.00 0.00 O +HETATM 1814 H HOH A 605 0.007 21.406 11.301 1.00 0.00 H +HETATM 1815 H HOH A 605 0.131 21.108 12.780 1.00 0.00 H +HETATM 1816 O HOH A 606 -0.006 23.050 10.161 1.00 0.00 O +HETATM 1817 H HOH A 606 0.792 22.935 9.644 1.00 0.00 H +HETATM 1818 H HOH A 606 0.126 23.872 10.631 1.00 0.00 H +HETATM 1819 O HOH A 607 18.401 26.846 0.488 1.00 0.00 O +HETATM 1820 H HOH A 607 17.624 27.200 0.920 1.00 0.00 H +HETATM 1821 H HOH A 607 19.109 26.982 1.118 1.00 0.00 H +HETATM 1822 O HOH A 608 16.241 28.441 1.661 1.00 0.00 O +HETATM 1823 H HOH A 608 15.994 28.943 0.884 1.00 0.00 H +HETATM 1824 H HOH A 608 16.570 29.095 2.278 1.00 0.00 H +HETATM 1825 O HOH A 609 2.918 21.393 6.664 1.00 0.00 O +HETATM 1826 H HOH A 609 2.925 21.032 5.778 1.00 0.00 H +HETATM 1827 H HOH A 609 2.146 21.007 7.077 1.00 0.00 H +HETATM 1828 O HOH A 610 2.522 20.673 3.852 1.00 0.00 O +HETATM 1829 H HOH A 610 2.653 21.538 3.462 1.00 0.00 H +HETATM 1830 H HOH A 610 1.610 20.457 3.661 1.00 0.00 H +HETATM 1831 O HOH A 611 4.239 6.274 24.152 1.00 0.00 O +HETATM 1832 H HOH A 611 4.456 7.069 24.639 1.00 0.00 H +HETATM 1833 H HOH A 611 5.086 5.890 23.928 1.00 0.00 H +HETATM 1834 O HOH A 612 5.018 8.927 25.121 1.00 0.00 O +HETATM 1835 H HOH A 612 4.416 9.455 24.596 1.00 0.00 H +HETATM 1836 H HOH A 612 5.890 9.180 24.816 1.00 0.00 H +HETATM 1837 O HOH A 613 4.051 18.452 2.267 1.00 0.00 O +HETATM 1838 H HOH A 613 4.562 19.075 1.750 1.00 0.00 H +HETATM 1839 H HOH A 613 4.421 18.509 3.147 1.00 0.00 H +HETATM 1840 O HOH A 614 6.018 19.945 0.691 1.00 0.00 O +HETATM 1841 H HOH A 614 6.163 19.303 -0.005 1.00 0.00 H +HETATM 1842 H HOH A 614 6.862 20.012 1.138 1.00 0.00 H +HETATM 1843 O HOH A 615 25.476 19.620 8.638 1.00 0.00 O +HETATM 1844 H HOH A 615 26.101 20.150 9.133 1.00 0.00 H +HETATM 1845 H HOH A 615 25.827 19.605 7.747 1.00 0.00 H +HETATM 1846 O HOH A 616 27.127 21.687 9.897 1.00 0.00 O +HETATM 1847 H HOH A 616 26.428 22.216 10.282 1.00 0.00 H +HETATM 1848 H HOH A 616 27.539 22.262 9.252 1.00 0.00 H +HETATM 1849 O HOH A 617 18.628 13.429 23.998 1.00 0.00 O +HETATM 1850 H HOH A 617 18.938 14.321 24.153 1.00 0.00 H +HETATM 1851 H HOH A 617 18.164 13.477 23.162 1.00 0.00 H +HETATM 1852 O HOH A 618 19.030 16.263 24.624 1.00 0.00 O +HETATM 1853 H HOH A 618 18.697 16.261 25.523 1.00 0.00 H +HETATM 1854 H HOH A 618 18.425 16.827 24.143 1.00 0.00 H +HETATM 1855 O HOH A 619 9.844 17.725 25.897 1.00 0.00 O +HETATM 1856 H HOH A 619 10.477 18.367 25.575 1.00 0.00 H +HETATM 1857 H HOH A 619 9.822 17.865 26.844 1.00 0.00 H +HETATM 1858 O HOH A 620 12.173 19.320 25.111 1.00 0.00 O +HETATM 1859 H HOH A 620 12.631 18.660 24.590 1.00 0.00 H +HETATM 1860 H HOH A 620 12.757 19.493 25.849 1.00 0.00 H +HETATM 1861 O HOH A 621 28.412 4.587 27.523 1.00 0.00 O +HETATM 1862 H HOH A 621 27.954 4.760 28.345 1.00 0.00 H +HETATM 1863 H HOH A 621 29.160 5.185 27.533 1.00 0.00 H +HETATM 1864 O HOH A 622 26.815 5.584 29.767 1.00 0.00 O +HETATM 1865 H HOH A 622 25.969 5.652 29.324 1.00 0.00 H +HETATM 1866 H HOH A 622 27.040 6.485 29.998 1.00 0.00 H +HETATM 1867 O HOH A 623 13.789 23.279 17.622 1.00 0.00 O +HETATM 1868 H HOH A 623 13.106 22.967 18.215 1.00 0.00 H +HETATM 1869 H HOH A 623 13.493 23.011 16.752 1.00 0.00 H +HETATM 1870 O HOH A 624 11.945 21.811 19.362 1.00 0.00 O +HETATM 1871 H HOH A 624 12.588 21.413 19.951 1.00 0.00 H +HETATM 1872 H HOH A 624 11.539 21.070 18.913 1.00 0.00 H +HETATM 1873 O HOH A 625 10.868 1.204 27.721 1.00 0.00 O +HETATM 1874 H HOH A 625 11.665 1.592 27.362 1.00 0.00 H +HETATM 1875 H HOH A 625 10.193 1.868 27.580 1.00 0.00 H +HETATM 1876 O HOH A 626 13.314 2.697 27.112 1.00 0.00 O +HETATM 1877 H HOH A 626 13.817 2.477 27.897 1.00 0.00 H +HETATM 1878 H HOH A 626 13.181 3.643 27.167 1.00 0.00 H +HETATM 1879 O HOH A 627 11.204 30.009 11.230 1.00 0.00 O +HETATM 1880 H HOH A 627 11.869 29.471 11.658 1.00 0.00 H +HETATM 1881 H HOH A 627 11.034 29.566 10.398 1.00 0.00 H +HETATM 1882 O HOH A 628 13.604 28.618 12.173 1.00 0.00 O +HETATM 1883 H HOH A 628 14.145 29.383 12.373 1.00 0.00 H +HETATM 1884 H HOH A 628 14.065 28.174 11.462 1.00 0.00 H +HETATM 1885 O HOH A 629 9.084 8.920 0.462 1.00 0.00 O +HETATM 1886 H HOH A 629 10.037 8.919 0.544 1.00 0.00 H +HETATM 1887 H HOH A 629 8.877 9.768 0.069 1.00 0.00 H +HETATM 1888 O HOH A 630 11.908 9.257 1.167 1.00 0.00 O +HETATM 1889 H HOH A 630 11.865 8.966 2.078 1.00 0.00 H +HETATM 1890 H HOH A 630 12.158 10.179 1.219 1.00 0.00 H +HETATM 1891 O HOH A 631 16.146 5.514 7.896 1.00 0.00 O +HETATM 1892 H HOH A 631 15.472 5.092 7.365 1.00 0.00 H +HETATM 1893 H HOH A 631 15.970 5.218 8.789 1.00 0.00 H +HETATM 1894 O HOH A 632 13.736 4.631 6.484 1.00 0.00 O +HETATM 1895 H HOH A 632 13.515 5.453 6.046 1.00 0.00 H +HETATM 1896 H HOH A 632 13.006 4.472 7.082 1.00 0.00 H +HETATM 1897 O HOH A 633 15.046 11.109 0.294 1.00 0.00 O +HETATM 1898 H HOH A 633 14.584 11.767 0.813 1.00 0.00 H +HETATM 1899 H HOH A 633 14.361 10.509 -0.000 1.00 0.00 H +HETATM 1900 O HOH A 634 13.624 12.715 2.289 1.00 0.00 O +HETATM 1901 H HOH A 634 14.251 12.640 3.009 1.00 0.00 H +HETATM 1902 H HOH A 634 12.835 12.277 2.608 1.00 0.00 H +HETATM 1903 O HOH A 635 10.418 14.009 28.380 1.00 0.00 O +HETATM 1904 H HOH A 635 10.799 14.289 27.548 1.00 0.00 H +HETATM 1905 H HOH A 635 9.888 14.754 28.664 1.00 0.00 H +HETATM 1906 O HOH A 636 11.946 15.168 26.165 1.00 0.00 O +HETATM 1907 H HOH A 636 12.822 14.889 26.432 1.00 0.00 H +HETATM 1908 H HOH A 636 11.973 16.124 26.207 1.00 0.00 H +HETATM 1909 O HOH A 637 12.589 26.143 12.286 1.00 0.00 O +HETATM 1910 H HOH A 637 12.235 26.960 12.636 1.00 0.00 H +HETATM 1911 H HOH A 637 12.309 26.132 11.370 1.00 0.00 H +HETATM 1912 O HOH A 638 11.006 28.357 13.371 1.00 0.00 O +HETATM 1913 H HOH A 638 10.644 27.912 14.139 1.00 0.00 H +HETATM 1914 H HOH A 638 10.246 28.557 12.826 1.00 0.00 H +HETATM 1915 O HOH A 639 20.970 25.897 7.532 1.00 0.00 O +HETATM 1916 H HOH A 639 21.179 26.582 8.167 1.00 0.00 H +HETATM 1917 H HOH A 639 20.022 25.959 7.414 1.00 0.00 H +HETATM 1918 O HOH A 640 21.399 27.622 9.862 1.00 0.00 O +HETATM 1919 H HOH A 640 21.922 27.020 10.393 1.00 0.00 H +HETATM 1920 H HOH A 640 20.596 27.753 10.365 1.00 0.00 H +HETATM 1921 O HOH A 641 16.368 10.385 4.719 1.00 0.00 O +HETATM 1922 H HOH A 641 16.390 9.542 5.171 1.00 0.00 H +HETATM 1923 H HOH A 641 15.636 10.311 4.106 1.00 0.00 H +HETATM 1924 O HOH A 642 16.683 7.614 5.618 1.00 0.00 O +HETATM 1925 H HOH A 642 17.626 7.523 5.476 1.00 0.00 H +HETATM 1926 H HOH A 642 16.285 6.991 5.010 1.00 0.00 H +HETATM 1927 O HOH A 643 4.670 15.590 17.241 1.00 0.00 O +HETATM 1928 H HOH A 643 4.424 14.671 17.143 1.00 0.00 H +HETATM 1929 H HOH A 643 5.142 15.801 16.436 1.00 0.00 H +HETATM 1930 O HOH A 644 4.469 12.672 17.075 1.00 0.00 O +HETATM 1931 H HOH A 644 4.793 12.455 17.949 1.00 0.00 H +HETATM 1932 H HOH A 644 5.116 12.300 16.477 1.00 0.00 H +HETATM 1933 O HOH A 645 17.516 1.060 29.999 1.00 0.00 O +HETATM 1934 H HOH A 645 18.324 1.474 29.698 1.00 0.00 H +HETATM 1935 H HOH A 645 17.017 0.894 29.199 1.00 0.00 H +HETATM 1936 O HOH A 646 19.662 2.797 29.020 1.00 0.00 O +HETATM 1937 H HOH A 646 19.586 3.499 29.667 1.00 0.00 H +HETATM 1938 H HOH A 646 19.439 3.211 28.186 1.00 0.00 H +HETATM 1939 O HOH A 647 0.453 9.772 26.263 1.00 0.00 O +HETATM 1940 H HOH A 647 1.406 9.680 26.236 1.00 0.00 H +HETATM 1941 H HOH A 647 0.267 10.092 27.146 1.00 0.00 H +HETATM 1942 O HOH A 648 3.274 9.009 26.483 1.00 0.00 O +HETATM 1943 H HOH A 648 3.214 8.127 26.115 1.00 0.00 H +HETATM 1944 H HOH A 648 3.540 8.874 27.392 1.00 0.00 H +HETATM 1945 O HOH A 649 13.207 21.705 8.727 1.00 0.00 O +HETATM 1946 H HOH A 649 12.454 21.328 9.182 1.00 0.00 H +HETATM 1947 H HOH A 649 12.912 21.810 7.822 1.00 0.00 H +HETATM 1948 O HOH A 650 11.067 20.060 9.867 1.00 0.00 O +HETATM 1949 H HOH A 650 11.607 19.380 10.271 1.00 0.00 H +HETATM 1950 H HOH A 650 10.566 19.601 9.192 1.00 0.00 H +HETATM 1951 O HOH A 651 18.296 20.137 5.429 1.00 0.00 O +HETATM 1952 H HOH A 651 18.233 19.897 6.353 1.00 0.00 H +HETATM 1953 H HOH A 651 18.329 21.094 5.431 1.00 0.00 H +HETATM 1954 O HOH A 652 17.550 19.556 8.202 1.00 0.00 O +HETATM 1955 H HOH A 652 16.822 18.958 8.033 1.00 0.00 H +HETATM 1956 H HOH A 652 17.149 20.311 8.633 1.00 0.00 H +HETATM 1957 O HOH A 653 29.233 7.251 24.103 1.00 0.00 O +HETATM 1958 H HOH A 653 29.140 6.783 23.273 1.00 0.00 H +HETATM 1959 H HOH A 653 28.448 7.794 24.163 1.00 0.00 H +HETATM 1960 O HOH A 654 29.108 6.320 21.328 1.00 0.00 O +HETATM 1961 H HOH A 654 30.001 6.542 21.060 1.00 0.00 H +HETATM 1962 H HOH A 654 28.548 6.875 20.786 1.00 0.00 H +HETATM 1963 O HOH A 655 8.263 19.706 24.387 1.00 0.00 O +HETATM 1964 H HOH A 655 7.781 18.884 24.472 1.00 0.00 H +HETATM 1965 H HOH A 655 9.152 19.441 24.149 1.00 0.00 H +HETATM 1966 O HOH A 656 7.059 17.148 25.154 1.00 0.00 O +HETATM 1967 H HOH A 656 6.692 17.408 25.999 1.00 0.00 H +HETATM 1968 H HOH A 656 7.719 16.489 25.369 1.00 0.00 H +HETATM 1969 O HOH A 657 19.949 20.916 22.727 1.00 0.00 O +HETATM 1970 H HOH A 657 18.993 20.868 22.715 1.00 0.00 H +HETATM 1971 H HOH A 657 20.180 20.881 23.655 1.00 0.00 H +HETATM 1972 O HOH A 658 17.050 21.325 22.846 1.00 0.00 O +HETATM 1973 H HOH A 658 16.985 22.071 22.248 1.00 0.00 H +HETATM 1974 H HOH A 658 16.770 21.670 23.694 1.00 0.00 H +HETATM 1975 O HOH A 659 29.300 14.702 22.447 1.00 0.00 O +HETATM 1976 H HOH A 659 28.729 15.156 21.828 1.00 0.00 H +HETATM 1977 H HOH A 659 30.002 14.339 21.906 1.00 0.00 H +HETATM 1978 O HOH A 660 27.365 15.564 20.423 1.00 0.00 O +HETATM 1979 H HOH A 660 26.581 15.150 20.787 1.00 0.00 H +HETATM 1980 H HOH A 660 27.502 15.125 19.584 1.00 0.00 H +HETATM 1981 O HOH A 661 13.214 5.799 16.143 1.00 0.00 O +HETATM 1982 H HOH A 661 13.782 6.059 15.417 1.00 0.00 H +HETATM 1983 H HOH A 661 12.562 6.498 16.200 1.00 0.00 H +HETATM 1984 O HOH A 662 15.179 6.962 14.306 1.00 0.00 O +HETATM 1985 H HOH A 662 15.970 6.804 14.822 1.00 0.00 H +HETATM 1986 H HOH A 662 15.107 7.915 14.258 1.00 0.00 H +HETATM 1987 O HOH A 663 22.403 4.191 7.593 1.00 0.00 O +HETATM 1988 H HOH A 663 22.742 3.421 7.137 1.00 0.00 H +HETATM 1989 H HOH A 663 22.715 4.093 8.493 1.00 0.00 H +HETATM 1990 O HOH A 664 23.009 1.558 6.459 1.00 0.00 O +HETATM 1991 H HOH A 664 22.154 1.367 6.072 1.00 0.00 H +HETATM 1992 H HOH A 664 23.121 0.891 7.137 1.00 0.00 H +HETATM 1993 O HOH A 665 15.414 20.191 17.237 1.00 0.00 O +HETATM 1994 H HOH A 665 14.613 19.824 16.864 1.00 0.00 H +HETATM 1995 H HOH A 665 15.261 20.193 18.182 1.00 0.00 H +HETATM 1996 O HOH A 666 12.742 19.589 16.198 1.00 0.00 O +HETATM 1997 H HOH A 666 12.674 20.295 15.554 1.00 0.00 H +HETATM 1998 H HOH A 666 12.055 19.778 16.837 1.00 0.00 H +HETATM 1999 O HOH A 667 20.864 25.571 17.399 1.00 0.00 O +HETATM 2000 H HOH A 667 21.025 25.211 18.271 1.00 0.00 H +HETATM 2001 H HOH A 667 21.536 26.244 17.289 1.00 0.00 H +HETATM 2002 O HOH A 668 21.099 24.950 20.252 1.00 0.00 O +HETATM 2003 H HOH A 668 20.175 25.025 20.493 1.00 0.00 H +HETATM 2004 H HOH A 668 21.533 25.650 20.739 1.00 0.00 H +HETATM 2005 O HOH A 669 9.580 9.778 17.176 1.00 0.00 O +HETATM 2006 H HOH A 669 9.059 10.451 17.614 1.00 0.00 H +HETATM 2007 H HOH A 669 9.581 10.037 16.255 1.00 0.00 H +HETATM 2008 O HOH A 670 7.537 11.555 18.296 1.00 0.00 O +HETATM 2009 H HOH A 670 7.013 10.900 18.758 1.00 0.00 H +HETATM 2010 H HOH A 670 6.952 11.901 17.622 1.00 0.00 H +HETATM 2011 O HOH A 671 10.360 7.237 3.821 1.00 0.00 O +HETATM 2012 H HOH A 671 11.253 7.378 3.507 1.00 0.00 H +HETATM 2013 H HOH A 671 10.402 7.424 4.759 1.00 0.00 H +HETATM 2014 O HOH A 672 13.198 7.153 3.098 1.00 0.00 O +HETATM 2015 H HOH A 672 13.202 6.319 2.628 1.00 0.00 H +HETATM 2016 H HOH A 672 13.759 7.006 3.858 1.00 0.00 H +HETATM 2017 O HOH A 673 7.281 10.907 11.861 1.00 0.00 O +HETATM 2018 H HOH A 673 7.680 11.131 12.701 1.00 0.00 H +HETATM 2019 H HOH A 673 7.156 11.749 11.422 1.00 0.00 H +HETATM 2020 O HOH A 674 7.967 11.745 14.583 1.00 0.00 O +HETATM 2021 H HOH A 674 7.348 11.195 15.064 1.00 0.00 H +HETATM 2022 H HOH A 674 7.686 12.641 14.765 1.00 0.00 H +HETATM 2023 O HOH A 675 15.191 3.925 26.054 1.00 0.00 O +HETATM 2024 H HOH A 675 15.192 3.071 25.622 1.00 0.00 H +HETATM 2025 H HOH A 675 15.371 3.730 26.974 1.00 0.00 H +HETATM 2026 O HOH A 676 14.672 1.255 24.965 1.00 0.00 O +HETATM 2027 H HOH A 676 13.845 1.440 24.518 1.00 0.00 H +HETATM 2028 H HOH A 676 14.442 0.626 25.648 1.00 0.00 H +HETATM 2029 O HOH A 677 19.183 0.551 9.667 1.00 0.00 O +HETATM 2030 H HOH A 677 18.548 1.126 10.093 1.00 0.00 H +HETATM 2031 H HOH A 677 19.439 1.021 8.873 1.00 0.00 H +HETATM 2032 O HOH A 678 16.875 2.113 10.572 1.00 0.00 O +HETATM 2033 H HOH A 678 16.255 1.394 10.698 1.00 0.00 H +HETATM 2034 H HOH A 678 16.497 2.638 9.867 1.00 0.00 H +HETATM 2035 O HOH A 679 13.369 15.380 19.779 1.00 0.00 O +HETATM 2036 H HOH A 679 13.635 14.525 20.117 1.00 0.00 H +HETATM 2037 H HOH A 679 12.413 15.343 19.758 1.00 0.00 H +HETATM 2038 O HOH A 680 14.065 12.578 20.280 1.00 0.00 O +HETATM 2039 H HOH A 680 14.709 12.462 19.581 1.00 0.00 H +HETATM 2040 H HOH A 680 13.351 11.983 20.054 1.00 0.00 H +HETATM 2041 O HOH A 681 13.454 17.285 18.264 1.00 0.00 O +HETATM 2042 H HOH A 681 12.600 17.392 17.847 1.00 0.00 H +HETATM 2043 H HOH A 681 13.999 17.970 17.876 1.00 0.00 H +HETATM 2044 O HOH A 682 11.088 17.350 16.538 1.00 0.00 O +HETATM 2045 H HOH A 682 11.027 16.415 16.340 1.00 0.00 H +HETATM 2046 H HOH A 682 11.268 17.765 15.695 1.00 0.00 H +HETATM 2047 O HOH A 683 11.058 13.553 2.858 1.00 0.00 O +HETATM 2048 H HOH A 683 10.691 12.907 2.254 1.00 0.00 H +HETATM 2049 H HOH A 683 11.109 13.097 3.697 1.00 0.00 H +HETATM 2050 O HOH A 684 9.435 11.705 1.266 1.00 0.00 O +HETATM 2051 H HOH A 684 8.789 12.330 0.934 1.00 0.00 H +HETATM 2052 H HOH A 684 8.931 11.105 1.815 1.00 0.00 H +HETATM 2053 O HOH A 685 16.110 16.784 13.278 1.00 0.00 O +HETATM 2054 H HOH A 685 16.843 17.031 12.714 1.00 0.00 H +HETATM 2055 H HOH A 685 16.186 17.360 14.038 1.00 0.00 H +HETATM 2056 O HOH A 686 18.669 17.233 11.924 1.00 0.00 O +HETATM 2057 H HOH A 686 18.932 16.320 11.806 1.00 0.00 H +HETATM 2058 H HOH A 686 19.328 17.600 12.513 1.00 0.00 H +HETATM 2059 O HOH A 687 16.094 29.794 11.440 1.00 0.00 O +HETATM 2060 H HOH A 687 16.033 29.881 10.489 1.00 0.00 H +HETATM 2061 H HOH A 687 17.003 30.013 11.644 1.00 0.00 H +HETATM 2062 O HOH A 688 16.175 29.550 8.521 1.00 0.00 O +HETATM 2063 H HOH A 688 15.743 28.699 8.435 1.00 0.00 H +HETATM 2064 H HOH A 688 17.063 29.404 8.196 1.00 0.00 H +HETATM 2065 O HOH A 689 19.637 29.646 15.071 1.00 0.00 O +HETATM 2066 H HOH A 689 18.837 29.312 15.477 1.00 0.00 H +HETATM 2067 H HOH A 689 19.336 30.098 14.282 1.00 0.00 H +HETATM 2068 O HOH A 690 17.219 28.218 15.905 1.00 0.00 O +HETATM 2069 H HOH A 690 17.598 27.345 16.017 1.00 0.00 H +HETATM 2070 H HOH A 690 16.593 28.119 15.188 1.00 0.00 H +HETATM 2071 O HOH A 691 19.259 27.222 20.312 1.00 0.00 O +HETATM 2072 H HOH A 691 18.716 27.772 19.747 1.00 0.00 H +HETATM 2073 H HOH A 691 19.577 27.816 20.992 1.00 0.00 H +HETATM 2074 O HOH A 692 18.102 29.091 18.375 1.00 0.00 O +HETATM 2075 H HOH A 692 18.530 28.764 17.584 1.00 0.00 H +HETATM 2076 H HOH A 692 18.441 29.979 18.485 1.00 0.00 H +HETATM 2077 O HOH A 693 19.978 26.373 12.672 1.00 0.00 O +HETATM 2078 H HOH A 693 20.675 26.980 12.423 1.00 0.00 H +HETATM 2079 H HOH A 693 19.547 26.795 13.416 1.00 0.00 H +HETATM 2080 O HOH A 694 22.387 28.013 12.366 1.00 0.00 O +HETATM 2081 H HOH A 694 23.037 27.311 12.339 1.00 0.00 H +HETATM 2082 H HOH A 694 22.592 28.504 13.161 1.00 0.00 H +HETATM 2083 O HOH A 695 23.194 20.281 13.035 1.00 0.00 O +HETATM 2084 H HOH A 695 23.849 19.678 12.684 1.00 0.00 H +HETATM 2085 H HOH A 695 22.433 19.730 13.217 1.00 0.00 H +HETATM 2086 O HOH A 696 24.888 18.468 11.476 1.00 0.00 O +HETATM 2087 H HOH A 696 25.076 19.046 10.736 1.00 0.00 H +HETATM 2088 H HOH A 696 24.388 17.745 11.098 1.00 0.00 H +HETATM 2089 O HOH A 697 22.394 11.806 27.471 1.00 0.00 O +HETATM 2090 H HOH A 697 21.727 11.586 26.822 1.00 0.00 H +HETATM 2091 H HOH A 697 22.068 11.430 28.288 1.00 0.00 H +HETATM 2092 O HOH A 698 20.055 11.566 25.723 1.00 0.00 O +HETATM 2093 H HOH A 698 20.026 12.465 25.397 1.00 0.00 H +HETATM 2094 H HOH A 698 19.244 11.462 26.220 1.00 0.00 H +HETATM 2095 O HOH A 699 17.924 1.072 12.256 1.00 0.00 O +HETATM 2096 H HOH A 699 18.161 1.938 12.586 1.00 0.00 H +HETATM 2097 H HOH A 699 17.083 0.879 12.671 1.00 0.00 H +HETATM 2098 O HOH A 700 18.798 3.439 13.744 1.00 0.00 O +HETATM 2099 H HOH A 700 19.683 3.151 13.967 1.00 0.00 H +HETATM 2100 H HOH A 700 18.350 3.521 14.586 1.00 0.00 H +HETATM 2101 O HOH A 701 6.654 29.998 23.836 1.00 0.00 O +HETATM 2102 H HOH A 701 6.834 29.197 23.344 1.00 0.00 H +HETATM 2103 H HOH A 701 6.868 29.778 24.742 1.00 0.00 H +HETATM 2104 O HOH A 702 6.705 27.367 22.549 1.00 0.00 O +HETATM 2105 H HOH A 702 5.859 27.409 22.101 1.00 0.00 H +HETATM 2106 H HOH A 702 6.608 26.655 23.181 1.00 0.00 H +HETATM 2107 O HOH A 703 25.674 21.642 0.046 1.00 0.00 O +HETATM 2108 H HOH A 703 25.908 20.715 -0.002 1.00 0.00 H +HETATM 2109 H HOH A 703 26.511 22.104 -0.000 1.00 0.00 H +HETATM 2110 O HOH A 704 26.539 18.872 0.450 1.00 0.00 O +HETATM 2111 H HOH A 704 25.988 18.657 1.203 1.00 0.00 H +HETATM 2112 H HOH A 704 27.435 18.820 0.784 1.00 0.00 H +HETATM 2113 O HOH A 705 15.571 29.682 17.538 1.00 0.00 O +HETATM 2114 H HOH A 705 14.656 29.557 17.790 1.00 0.00 H +HETATM 2115 H HOH A 705 15.533 29.949 16.620 1.00 0.00 H +HETATM 2116 O HOH A 706 12.818 28.802 18.022 1.00 0.00 O +HETATM 2117 H HOH A 706 13.006 27.950 18.415 1.00 0.00 H +HETATM 2118 H HOH A 706 12.357 28.598 17.208 1.00 0.00 H +HETATM 2119 O HOH A 707 20.602 9.274 3.626 1.00 0.00 O +HETATM 2120 H HOH A 707 20.191 10.020 4.062 1.00 0.00 H +HETATM 2121 H HOH A 707 20.441 9.422 2.694 1.00 0.00 H +HETATM 2122 O HOH A 708 18.854 11.275 4.861 1.00 0.00 O +HETATM 2123 H HOH A 708 18.404 10.707 5.488 1.00 0.00 H +HETATM 2124 H HOH A 708 18.166 11.569 4.265 1.00 0.00 H +HETATM 2125 O HOH A 709 3.247 3.543 3.330 1.00 0.00 O +HETATM 2126 H HOH A 709 3.240 4.058 4.137 1.00 0.00 H +HETATM 2127 H HOH A 709 3.539 4.156 2.656 1.00 0.00 H +HETATM 2128 O HOH A 710 2.735 5.335 5.591 1.00 0.00 O +HETATM 2129 H HOH A 710 1.856 5.033 5.819 1.00 0.00 H +HETATM 2130 H HOH A 710 2.615 6.242 5.312 1.00 0.00 H +HETATM 2131 O HOH A 711 26.192 28.444 29.080 1.00 0.00 O +HETATM 2132 H HOH A 711 25.404 27.920 28.937 1.00 0.00 H +HETATM 2133 H HOH A 711 26.496 28.191 29.952 1.00 0.00 H +HETATM 2134 O HOH A 712 23.530 27.225 28.992 1.00 0.00 O +HETATM 2135 H HOH A 712 23.030 27.990 28.704 1.00 0.00 H +HETATM 2136 H HOH A 712 23.193 27.032 29.867 1.00 0.00 H +HETATM 2137 O HOH A 713 8.487 6.772 27.181 1.00 0.00 O +HETATM 2138 H HOH A 713 9.015 6.155 26.675 1.00 0.00 H +HETATM 2139 H HOH A 713 8.758 6.632 28.089 1.00 0.00 H +HETATM 2140 O HOH A 714 9.729 4.491 25.826 1.00 0.00 O +HETATM 2141 H HOH A 714 8.963 4.171 25.348 1.00 0.00 H +HETATM 2142 H HOH A 714 9.947 3.785 26.434 1.00 0.00 H +HETATM 2143 O HOH A 715 3.754 25.215 11.097 1.00 0.00 O +HETATM 2144 H HOH A 715 3.911 24.966 12.008 1.00 0.00 H +HETATM 2145 H HOH A 715 4.572 25.006 10.646 1.00 0.00 H +HETATM 2146 O HOH A 716 4.533 24.945 13.909 1.00 0.00 O +HETATM 2147 H HOH A 716 4.195 25.780 14.233 1.00 0.00 H +HETATM 2148 H HOH A 716 5.480 25.004 14.027 1.00 0.00 H +HETATM 2149 O HOH A 717 2.141 19.473 21.139 1.00 0.00 O +HETATM 2150 H HOH A 717 2.209 18.519 21.145 1.00 0.00 H +HETATM 2151 H HOH A 717 1.736 19.679 20.296 1.00 0.00 H +HETATM 2152 O HOH A 718 2.799 16.637 20.810 1.00 0.00 O +HETATM 2153 H HOH A 718 3.716 16.669 21.084 1.00 0.00 H +HETATM 2154 H HOH A 718 2.831 16.379 19.889 1.00 0.00 H +HETATM 2155 O HOH A 719 29.317 5.764 18.756 1.00 0.00 O +HETATM 2156 H HOH A 719 29.022 6.643 18.518 1.00 0.00 H +HETATM 2157 H HOH A 719 30.000 5.558 18.117 1.00 0.00 H +HETATM 2158 O HOH A 720 28.128 8.182 17.606 1.00 0.00 O +HETATM 2159 H HOH A 720 27.208 7.921 17.640 1.00 0.00 H +HETATM 2160 H HOH A 720 28.321 8.270 16.673 1.00 0.00 H +HETATM 2161 O HOH A 721 0.737 5.094 12.464 1.00 0.00 O +HETATM 2162 H HOH A 721 0.917 4.564 11.688 1.00 0.00 H +HETATM 2163 H HOH A 721 0.000 4.656 12.889 1.00 0.00 H +HETATM 2164 O HOH A 722 0.828 3.735 9.870 1.00 0.00 O +HETATM 2165 H HOH A 722 0.851 4.507 9.303 1.00 0.00 H +HETATM 2166 H HOH A 722 -0.000 3.305 9.660 1.00 0.00 H +HETATM 2167 O HOH A 723 5.864 10.081 27.483 1.00 0.00 O +HETATM 2168 H HOH A 723 5.967 9.136 27.599 1.00 0.00 H +HETATM 2169 H HOH A 723 6.050 10.451 28.346 1.00 0.00 H +HETATM 2170 O HOH A 724 5.659 7.221 28.088 1.00 0.00 O +HETATM 2171 H HOH A 724 4.824 7.042 27.653 1.00 0.00 H +HETATM 2172 H HOH A 724 5.488 7.061 29.016 1.00 0.00 H +HETATM 2173 O HOH A 725 23.927 22.231 11.608 1.00 0.00 O +HETATM 2174 H HOH A 725 23.020 22.538 11.587 1.00 0.00 H +HETATM 2175 H HOH A 725 24.367 22.733 10.922 1.00 0.00 H +HETATM 2176 O HOH A 726 21.109 22.832 11.077 1.00 0.00 O +HETATM 2177 H HOH A 726 20.768 21.937 11.073 1.00 0.00 H +HETATM 2178 H HOH A 726 20.970 23.148 10.185 1.00 0.00 H +HETATM 2179 O HOH A 727 14.533 8.753 30.000 1.00 0.00 O +HETATM 2180 H HOH A 727 13.649 8.772 29.634 1.00 0.00 H +HETATM 2181 H HOH A 727 15.108 8.897 29.248 1.00 0.00 H +HETATM 2182 O HOH A 728 11.951 8.278 28.698 1.00 0.00 O +HETATM 2183 H HOH A 728 11.708 7.469 29.151 1.00 0.00 H +HETATM 2184 H HOH A 728 12.052 8.022 27.782 1.00 0.00 H +HETATM 2185 O HOH A 729 22.201 8.331 9.280 1.00 0.00 O +HETATM 2186 H HOH A 729 22.498 9.073 8.754 1.00 0.00 H +HETATM 2187 H HOH A 729 21.728 7.773 8.663 1.00 0.00 H +HETATM 2188 O HOH A 730 22.564 10.782 7.717 1.00 0.00 O +HETATM 2189 H HOH A 730 22.240 11.413 8.361 1.00 0.00 H +HETATM 2190 H HOH A 730 21.946 10.840 6.989 1.00 0.00 H +HETATM 2191 O HOH A 731 25.079 26.819 24.323 1.00 0.00 O +HETATM 2192 H HOH A 731 25.151 25.958 24.735 1.00 0.00 H +HETATM 2193 H HOH A 731 25.475 26.706 23.459 1.00 0.00 H +HETATM 2194 O HOH A 732 25.851 24.332 25.666 1.00 0.00 O +HETATM 2195 H HOH A 732 26.209 24.708 26.471 1.00 0.00 H +HETATM 2196 H HOH A 732 26.598 23.911 25.242 1.00 0.00 H +HETATM 2197 O HOH A 733 9.796 14.663 5.924 1.00 0.00 O +HETATM 2198 H HOH A 733 9.212 13.923 6.088 1.00 0.00 H +HETATM 2199 H HOH A 733 10.104 14.533 5.027 1.00 0.00 H +HETATM 2200 O HOH A 734 8.498 12.098 6.491 1.00 0.00 O +HETATM 2201 H HOH A 734 8.920 11.905 7.329 1.00 0.00 H +HETATM 2202 H HOH A 734 8.798 11.405 5.904 1.00 0.00 H +HETATM 2203 O HOH A 735 26.792 13.589 0.208 1.00 0.00 O +HETATM 2204 H HOH A 735 27.671 13.361 0.510 1.00 0.00 H +HETATM 2205 H HOH A 735 26.383 12.749 0.000 1.00 0.00 H +HETATM 2206 O HOH A 736 29.596 12.820 0.571 1.00 0.00 O +HETATM 2207 H HOH A 736 30.000 13.474 -0.000 1.00 0.00 H +HETATM 2208 H HOH A 736 29.795 11.980 0.156 1.00 0.00 H +HETATM 2209 O HOH A 737 23.153 14.445 15.144 1.00 0.00 O +HETATM 2210 H HOH A 737 22.956 14.600 14.221 1.00 0.00 H +HETATM 2211 H HOH A 737 22.298 14.315 15.554 1.00 0.00 H +HETATM 2212 O HOH A 738 22.402 15.448 12.495 1.00 0.00 O +HETATM 2213 H HOH A 738 22.968 16.220 12.467 1.00 0.00 H +HETATM 2214 H HOH A 738 21.512 15.799 12.482 1.00 0.00 H +HETATM 2215 O HOH A 739 6.749 0.593 22.917 1.00 0.00 O +HETATM 2216 H HOH A 739 7.497 0.926 22.422 1.00 0.00 H +HETATM 2217 H HOH A 739 6.049 0.513 22.269 1.00 0.00 H +HETATM 2218 O HOH A 740 8.766 2.118 21.437 1.00 0.00 O +HETATM 2219 H HOH A 740 8.938 2.799 22.088 1.00 0.00 H +HETATM 2220 H HOH A 740 8.389 2.585 20.692 1.00 0.00 H +HETATM 2221 O HOH A 741 18.417 4.843 21.408 1.00 0.00 O +HETATM 2222 H HOH A 741 18.105 5.521 20.809 1.00 0.00 H +HETATM 2223 H HOH A 741 17.947 5.009 22.225 1.00 0.00 H +HETATM 2224 O HOH A 742 17.820 7.264 19.870 1.00 0.00 O +HETATM 2225 H HOH A 742 18.712 7.491 19.606 1.00 0.00 H +HETATM 2226 H HOH A 742 17.541 7.987 20.431 1.00 0.00 H +HETATM 2227 O HOH A 743 19.962 18.276 22.640 1.00 0.00 O +HETATM 2228 H HOH A 743 19.155 18.687 22.948 1.00 0.00 H +HETATM 2229 H HOH A 743 19.713 17.372 22.445 1.00 0.00 H +HETATM 2230 O HOH A 744 17.601 19.253 24.073 1.00 0.00 O +HETATM 2231 H HOH A 744 18.041 19.627 24.837 1.00 0.00 H +HETATM 2232 H HOH A 744 17.071 18.538 24.424 1.00 0.00 H +HETATM 2233 O HOH A 745 2.015 27.509 27.170 1.00 0.00 O +HETATM 2234 H HOH A 745 2.907 27.838 27.276 1.00 0.00 H +HETATM 2235 H HOH A 745 1.517 27.937 27.867 1.00 0.00 H +HETATM 2236 O HOH A 746 4.773 28.139 27.930 1.00 0.00 O +HETATM 2237 H HOH A 746 5.142 27.257 27.880 1.00 0.00 H +HETATM 2238 H HOH A 746 4.846 28.380 28.854 1.00 0.00 H +HETATM 2239 O HOH A 747 2.765 6.065 17.207 1.00 0.00 O +HETATM 2240 H HOH A 747 3.506 5.701 17.691 1.00 0.00 H +HETATM 2241 H HOH A 747 2.244 5.302 16.956 1.00 0.00 H +HETATM 2242 O HOH A 748 5.235 4.816 18.167 1.00 0.00 O +HETATM 2243 H HOH A 748 5.864 5.334 17.663 1.00 0.00 H +HETATM 2244 H HOH A 748 5.339 3.923 17.837 1.00 0.00 H +HETATM 2245 O HOH A 749 15.220 19.437 3.729 1.00 0.00 O +HETATM 2246 H HOH A 749 15.378 18.887 4.496 1.00 0.00 H +HETATM 2247 H HOH A 749 15.328 20.333 4.050 1.00 0.00 H +HETATM 2248 O HOH A 750 15.171 17.907 6.228 1.00 0.00 O +HETATM 2249 H HOH A 750 14.378 17.394 6.067 1.00 0.00 H +HETATM 2250 H HOH A 750 14.956 18.456 6.982 1.00 0.00 H +HETATM 2251 O HOH A 751 17.503 1.113 7.831 1.00 0.00 O +HETATM 2252 H HOH A 751 16.549 1.179 7.863 1.00 0.00 H +HETATM 2253 H HOH A 751 17.673 0.335 7.301 1.00 0.00 H +HETATM 2254 O HOH A 752 14.623 0.892 8.318 1.00 0.00 O +HETATM 2255 H HOH A 752 14.627 1.011 9.269 1.00 0.00 H +HETATM 2256 H HOH A 752 14.303 -0.000 8.188 1.00 0.00 H +HETATM 2257 O HOH A 753 4.312 5.567 21.331 1.00 0.00 O +HETATM 2258 H HOH A 753 4.867 6.290 21.623 1.00 0.00 H +HETATM 2259 H HOH A 753 4.039 5.132 22.138 1.00 0.00 H +HETATM 2260 O HOH A 754 6.407 7.371 22.302 1.00 0.00 O +HETATM 2261 H HOH A 754 7.094 7.145 21.675 1.00 0.00 H +HETATM 2262 H HOH A 754 6.753 7.097 23.151 1.00 0.00 H +HETATM 2263 O HOH A 755 25.600 6.272 22.684 1.00 0.00 O +HETATM 2264 H HOH A 755 25.721 7.149 22.322 1.00 0.00 H +HETATM 2265 H HOH A 755 26.241 5.731 22.223 1.00 0.00 H +HETATM 2266 O HOH A 756 25.676 8.752 21.126 1.00 0.00 O +HETATM 2267 H HOH A 756 24.735 8.861 20.983 1.00 0.00 H +HETATM 2268 H HOH A 756 26.040 8.617 20.251 1.00 0.00 H +HETATM 2269 O HOH A 757 2.923 8.050 9.452 1.00 0.00 O +HETATM 2270 H HOH A 757 2.537 8.763 9.960 1.00 0.00 H +HETATM 2271 H HOH A 757 3.591 8.474 8.913 1.00 0.00 H +HETATM 2272 O HOH A 758 1.461 10.354 10.519 1.00 0.00 O +HETATM 2273 H HOH A 758 0.572 10.074 10.302 1.00 0.00 H +HETATM 2274 H HOH A 758 1.601 11.143 9.996 1.00 0.00 H +HETATM 2275 O HOH A 759 4.198 2.732 22.326 1.00 0.00 O +HETATM 2276 H HOH A 759 4.277 2.565 21.387 1.00 0.00 H +HETATM 2277 H HOH A 759 5.067 2.539 22.678 1.00 0.00 H +HETATM 2278 O HOH A 760 4.403 1.665 19.605 1.00 0.00 O +HETATM 2279 H HOH A 760 3.603 1.138 19.595 1.00 0.00 H +HETATM 2280 H HOH A 760 5.113 1.029 19.520 1.00 0.00 H +HETATM 2281 O HOH A 761 13.478 26.932 6.797 1.00 0.00 O +HETATM 2282 H HOH A 761 14.099 26.713 6.102 1.00 0.00 H +HETATM 2283 H HOH A 761 13.989 26.868 7.604 1.00 0.00 H +HETATM 2284 O HOH A 762 15.293 25.719 4.842 1.00 0.00 O +HETATM 2285 H HOH A 762 14.681 25.101 4.441 1.00 0.00 H +HETATM 2286 H HOH A 762 15.955 25.169 5.259 1.00 0.00 H +HETATM 2287 O HOH A 763 0.434 27.623 7.542 1.00 0.00 O +HETATM 2288 H HOH A 763 0.216 26.727 7.799 1.00 0.00 H +HETATM 2289 H HOH A 763 -0.001 27.745 6.699 1.00 0.00 H +HETATM 2290 O HOH A 764 0.168 24.733 7.943 1.00 0.00 O +HETATM 2291 H HOH A 764 1.082 24.531 8.150 1.00 0.00 H +HETATM 2292 H HOH A 764 -0.002 24.270 7.123 1.00 0.00 H +HETATM 2293 O HOH A 765 23.452 14.724 3.047 1.00 0.00 O +HETATM 2294 H HOH A 765 24.178 14.264 3.469 1.00 0.00 H +HETATM 2295 H HOH A 765 22.933 15.070 3.773 1.00 0.00 H +HETATM 2296 O HOH A 766 25.282 12.903 4.434 1.00 0.00 O +HETATM 2297 H HOH A 766 25.152 12.126 3.890 1.00 0.00 H +HETATM 2298 H HOH A 766 24.954 12.652 5.297 1.00 0.00 H +HETATM 2299 O HOH A 767 27.656 24.776 23.303 1.00 0.00 O +HETATM 2300 H HOH A 767 26.725 24.925 23.138 1.00 0.00 H +HETATM 2301 H HOH A 767 28.003 24.468 22.466 1.00 0.00 H +HETATM 2302 O HOH A 768 24.766 24.659 22.835 1.00 0.00 O +HETATM 2303 H HOH A 768 24.512 24.173 23.620 1.00 0.00 H +HETATM 2304 H HOH A 768 24.542 24.078 22.108 1.00 0.00 H +HETATM 2305 O HOH A 769 3.538 3.470 16.273 1.00 0.00 O +HETATM 2306 H HOH A 769 3.219 3.957 15.513 1.00 0.00 H +HETATM 2307 H HOH A 769 2.750 3.093 16.665 1.00 0.00 H +HETATM 2308 O HOH A 770 2.404 5.355 14.338 1.00 0.00 O +HETATM 2309 H HOH A 770 2.910 6.132 14.579 1.00 0.00 H +HETATM 2310 H HOH A 770 1.498 5.583 14.546 1.00 0.00 H +HETATM 2311 O HOH A 771 28.577 28.444 27.608 1.00 0.00 O +HETATM 2312 H HOH A 771 27.640 28.525 27.426 1.00 0.00 H +HETATM 2313 H HOH A 771 28.792 29.230 28.110 1.00 0.00 H +HETATM 2314 O HOH A 772 25.879 29.067 26.648 1.00 0.00 O +HETATM 2315 H HOH A 772 26.006 28.866 25.720 1.00 0.00 H +HETATM 2316 H HOH A 772 25.697 30.006 26.670 1.00 0.00 H +HETATM 2317 O HOH A 773 4.020 28.062 12.601 1.00 0.00 O +HETATM 2318 H HOH A 773 4.493 28.587 11.956 1.00 0.00 H +HETATM 2319 H HOH A 773 4.051 28.582 13.404 1.00 0.00 H +HETATM 2320 O HOH A 774 5.938 29.476 10.896 1.00 0.00 O +HETATM 2321 H HOH A 774 6.465 28.726 10.619 1.00 0.00 H +HETATM 2322 H HOH A 774 6.539 30.020 11.404 1.00 0.00 H +HETATM 2323 O HOH A 775 22.525 12.821 24.644 1.00 0.00 O +HETATM 2324 H HOH A 775 22.118 13.481 25.205 1.00 0.00 H +HETATM 2325 H HOH A 775 22.047 12.880 23.817 1.00 0.00 H +HETATM 2326 O HOH A 776 20.858 14.451 26.418 1.00 0.00 O +HETATM 2327 H HOH A 776 20.772 13.833 27.145 1.00 0.00 H +HETATM 2328 H HOH A 776 19.968 14.555 26.082 1.00 0.00 H +HETATM 2329 O HOH A 777 15.915 0.873 2.564 1.00 0.00 O +HETATM 2330 H HOH A 777 15.081 1.186 2.912 1.00 0.00 H +HETATM 2331 H HOH A 777 15.721 0.625 1.660 1.00 0.00 H +HETATM 2332 O HOH A 778 13.231 1.271 3.668 1.00 0.00 O +HETATM 2333 H HOH A 778 13.318 0.734 4.457 1.00 0.00 H +HETATM 2334 H HOH A 778 12.559 0.831 3.149 1.00 0.00 H +HETATM 2335 O HOH A 779 22.605 3.090 27.071 1.00 0.00 O +HETATM 2336 H HOH A 779 21.775 3.567 27.103 1.00 0.00 H +HETATM 2337 H HOH A 779 22.899 3.058 27.981 1.00 0.00 H +HETATM 2338 O HOH A 780 20.401 5.015 27.220 1.00 0.00 O +HETATM 2339 H HOH A 780 20.663 5.591 26.500 1.00 0.00 H +HETATM 2340 H HOH A 780 20.455 5.565 28.001 1.00 0.00 H +HETATM 2341 O HOH A 781 23.590 9.194 6.406 1.00 0.00 O +HETATM 2342 H HOH A 781 24.266 9.642 6.914 1.00 0.00 H +HETATM 2343 H HOH A 781 24.068 8.547 5.887 1.00 0.00 H +HETATM 2344 O HOH A 782 25.768 10.842 7.466 1.00 0.00 O +HETATM 2345 H HOH A 782 25.427 11.704 7.225 1.00 0.00 H +HETATM 2346 H HOH A 782 26.572 10.749 6.955 1.00 0.00 H +HETATM 2347 O HOH A 783 11.656 16.180 24.031 1.00 0.00 O +HETATM 2348 H HOH A 783 10.778 15.801 23.992 1.00 0.00 H +HETATM 2349 H HOH A 783 11.577 17.017 23.575 1.00 0.00 H +HETATM 2350 O HOH A 784 9.109 14.892 23.369 1.00 0.00 O +HETATM 2351 H HOH A 784 9.447 14.048 23.068 1.00 0.00 H +HETATM 2352 H HOH A 784 8.700 15.279 22.595 1.00 0.00 H +HETATM 2353 O HOH A 785 8.862 29.219 10.369 1.00 0.00 O +HETATM 2354 H HOH A 785 8.783 29.221 11.323 1.00 0.00 H +HETATM 2355 H HOH A 785 8.292 29.931 10.079 1.00 0.00 H +HETATM 2356 O HOH A 786 8.115 28.963 13.190 1.00 0.00 O +HETATM 2357 H HOH A 786 7.967 28.017 13.215 1.00 0.00 H +HETATM 2358 H HOH A 786 7.257 29.347 13.372 1.00 0.00 H +HETATM 2359 O HOH A 787 5.246 22.100 27.429 1.00 0.00 O +HETATM 2360 H HOH A 787 5.959 22.585 27.844 1.00 0.00 H +HETATM 2361 H HOH A 787 4.453 22.425 27.857 1.00 0.00 H +HETATM 2362 O HOH A 788 7.350 23.217 29.135 1.00 0.00 O +HETATM 2363 H HOH A 788 7.855 22.417 29.283 1.00 0.00 H +HETATM 2364 H HOH A 788 7.021 23.460 30.000 1.00 0.00 H +HETATM 2365 O HOH A 789 0.871 13.648 22.256 1.00 0.00 O +HETATM 2366 H HOH A 789 0.465 14.513 22.209 1.00 0.00 H +HETATM 2367 H HOH A 789 1.164 13.569 23.164 1.00 0.00 H +HETATM 2368 O HOH A 790 0.171 16.488 22.096 1.00 0.00 O +HETATM 2369 H HOH A 790 0.656 16.712 21.301 1.00 0.00 H +HETATM 2370 H HOH A 790 0.588 17.002 22.787 1.00 0.00 H +HETATM 2371 O HOH A 791 6.299 19.517 19.589 1.00 0.00 O +HETATM 2372 H HOH A 791 6.906 20.257 19.627 1.00 0.00 H +HETATM 2373 H HOH A 791 6.805 18.775 19.920 1.00 0.00 H +HETATM 2374 O HOH A 792 8.381 21.548 19.230 1.00 0.00 O +HETATM 2375 H HOH A 792 8.174 21.810 18.333 1.00 0.00 H +HETATM 2376 H HOH A 792 9.255 21.162 19.174 1.00 0.00 H +HETATM 2377 O HOH A 793 23.691 28.887 19.190 1.00 0.00 O +HETATM 2378 H HOH A 793 22.741 28.999 19.170 1.00 0.00 H +HETATM 2379 H HOH A 793 24.040 29.759 19.004 1.00 0.00 H +HETATM 2380 O HOH A 794 20.851 29.229 18.556 1.00 0.00 O +HETATM 2381 H HOH A 794 20.738 28.469 17.985 1.00 0.00 H +HETATM 2382 H HOH A 794 20.697 29.984 17.989 1.00 0.00 H +HETATM 2383 O HOH A 795 9.865 13.659 20.944 1.00 0.00 O +HETATM 2384 H HOH A 795 8.963 13.931 20.779 1.00 0.00 H +HETATM 2385 H HOH A 795 10.288 13.695 20.085 1.00 0.00 H +HETATM 2386 O HOH A 796 7.038 13.957 20.235 1.00 0.00 O +HETATM 2387 H HOH A 796 6.687 13.213 20.725 1.00 0.00 H +HETATM 2388 H HOH A 796 6.872 13.742 19.317 1.00 0.00 H +HETATM 2389 O HOH A 797 6.867 12.515 5.075 1.00 0.00 O +HETATM 2390 H HOH A 797 7.391 13.313 5.014 1.00 0.00 H +HETATM 2391 H HOH A 797 6.621 12.319 4.171 1.00 0.00 H +HETATM 2392 O HOH A 798 7.962 15.221 4.827 1.00 0.00 O +HETATM 2393 H HOH A 798 7.466 15.643 5.530 1.00 0.00 H +HETATM 2394 H HOH A 798 7.667 15.657 4.028 1.00 0.00 H +HETATM 2395 O HOH A 799 1.565 26.456 13.316 1.00 0.00 O +HETATM 2396 H HOH A 799 1.682 25.736 13.936 1.00 0.00 H +HETATM 2397 H HOH A 799 2.429 26.578 12.923 1.00 0.00 H +HETATM 2398 O HOH A 800 2.169 24.654 15.546 1.00 0.00 O +HETATM 2399 H HOH A 800 1.729 25.137 16.246 1.00 0.00 H +HETATM 2400 H HOH A 800 3.096 24.673 15.784 1.00 0.00 H +HETATM 2401 O HOH A 801 5.279 3.308 10.983 1.00 0.00 O +HETATM 2402 H HOH A 801 4.746 2.744 11.544 1.00 0.00 H +HETATM 2403 H HOH A 801 5.218 2.910 10.115 1.00 0.00 H +HETATM 2404 O HOH A 802 4.102 1.229 12.679 1.00 0.00 O +HETATM 2405 H HOH A 802 4.791 1.176 13.342 1.00 0.00 H +HETATM 2406 H HOH A 802 4.108 0.371 12.255 1.00 0.00 H +HETATM 2407 O HOH A 803 6.476 7.996 18.822 1.00 0.00 O +HETATM 2408 H HOH A 803 6.291 8.839 18.408 1.00 0.00 H +HETATM 2409 H HOH A 803 6.899 7.479 18.137 1.00 0.00 H +HETATM 2410 O HOH A 804 5.474 10.295 17.307 1.00 0.00 O +HETATM 2411 H HOH A 804 4.569 10.291 17.621 1.00 0.00 H +HETATM 2412 H HOH A 804 5.407 10.108 16.371 1.00 0.00 H +HETATM 2413 O HOH A 805 17.402 18.951 27.745 1.00 0.00 O +HETATM 2414 H HOH A 805 18.056 18.427 28.206 1.00 0.00 H +HETATM 2415 H HOH A 805 17.574 18.790 26.817 1.00 0.00 H +HETATM 2416 O HOH A 806 19.767 17.770 29.009 1.00 0.00 O +HETATM 2417 H HOH A 806 20.013 18.507 29.570 1.00 0.00 H +HETATM 2418 H HOH A 806 20.495 17.679 28.395 1.00 0.00 H +HETATM 2419 O HOH A 807 14.039 16.767 21.350 1.00 0.00 O +HETATM 2420 H HOH A 807 14.485 17.154 22.103 1.00 0.00 H +HETATM 2421 H HOH A 807 13.116 16.990 21.476 1.00 0.00 H +HETATM 2422 O HOH A 808 15.193 17.499 23.941 1.00 0.00 O +HETATM 2423 H HOH A 808 15.668 16.688 24.122 1.00 0.00 H +HETATM 2424 H HOH A 808 14.530 17.551 24.629 1.00 0.00 H +HETATM 2425 O HOH A 809 22.728 26.647 15.437 1.00 0.00 O +HETATM 2426 H HOH A 809 23.353 26.102 15.915 1.00 0.00 H +HETATM 2427 H HOH A 809 22.810 26.365 14.526 1.00 0.00 H +HETATM 2428 O HOH A 810 25.035 25.338 16.682 1.00 0.00 O +HETATM 2429 H HOH A 810 25.404 26.097 17.135 1.00 0.00 H +HETATM 2430 H HOH A 810 25.700 25.093 16.039 1.00 0.00 H +HETATM 2431 O HOH A 811 26.622 20.504 4.675 1.00 0.00 O +HETATM 2432 H HOH A 811 27.521 20.220 4.843 1.00 0.00 H +HETATM 2433 H HOH A 811 26.093 20.016 5.306 1.00 0.00 H +HETATM 2434 O HOH A 812 29.216 19.160 4.898 1.00 0.00 O +HETATM 2435 H HOH A 812 29.378 19.003 3.967 1.00 0.00 H +HETATM 2436 H HOH A 812 29.137 18.286 5.281 1.00 0.00 H +HETATM 2437 O HOH A 813 28.815 2.547 21.885 1.00 0.00 O +HETATM 2438 H HOH A 813 28.015 2.030 21.794 1.00 0.00 H +HETATM 2439 H HOH A 813 28.812 2.838 22.797 1.00 0.00 H +HETATM 2440 O HOH A 814 26.104 1.478 21.586 1.00 0.00 O +HETATM 2441 H HOH A 814 25.854 1.940 20.785 1.00 0.00 H +HETATM 2442 H HOH A 814 25.508 1.815 22.255 1.00 0.00 H +HETATM 2443 O HOH A 815 27.918 3.616 15.289 1.00 0.00 O +HETATM 2444 H HOH A 815 28.027 4.294 14.622 1.00 0.00 H +HETATM 2445 H HOH A 815 28.114 4.058 16.116 1.00 0.00 H +HETATM 2446 O HOH A 816 28.815 5.594 13.323 1.00 0.00 O +HETATM 2447 H HOH A 816 29.357 5.022 12.779 1.00 0.00 H +HETATM 2448 H HOH A 816 29.430 6.223 13.700 1.00 0.00 H +HETATM 2449 O HOH A 817 2.890 24.310 4.156 1.00 0.00 O +HETATM 2450 H HOH A 817 2.381 24.824 3.530 1.00 0.00 H +HETATM 2451 H HOH A 817 2.288 23.630 4.456 1.00 0.00 H +HETATM 2452 O HOH A 818 1.089 26.113 2.710 1.00 0.00 O +HETATM 2453 H HOH A 818 1.352 26.938 3.119 1.00 0.00 H +HETATM 2454 H HOH A 818 0.176 25.994 2.969 1.00 0.00 H +HETATM 2455 O HOH A 819 0.526 17.128 6.333 1.00 0.00 O +HETATM 2456 H HOH A 819 0.981 17.095 5.492 1.00 0.00 H +HETATM 2457 H HOH A 819 -0.014 17.917 6.283 1.00 0.00 H +HETATM 2458 O HOH A 820 2.255 17.435 3.988 1.00 0.00 O +HETATM 2459 H HOH A 820 3.101 17.285 4.412 1.00 0.00 H +HETATM 2460 H HOH A 820 2.294 18.342 3.685 1.00 0.00 H +HETATM 2461 O HOH A 821 24.004 25.633 4.040 1.00 0.00 O +HETATM 2462 H HOH A 821 23.425 25.699 3.281 1.00 0.00 H +HETATM 2463 H HOH A 821 24.567 24.882 3.849 1.00 0.00 H +HETATM 2464 O HOH A 822 21.953 25.393 1.962 1.00 0.00 O +HETATM 2465 H HOH A 822 21.176 25.463 2.517 1.00 0.00 H +HETATM 2466 H HOH A 822 21.911 24.509 1.598 1.00 0.00 H +HETATM 2467 O HOH A 823 15.225 22.630 9.685 1.00 0.00 O +HETATM 2468 H HOH A 823 14.487 23.238 9.647 1.00 0.00 H +HETATM 2469 H HOH A 823 15.591 22.639 8.801 1.00 0.00 H +HETATM 2470 O HOH A 824 12.695 24.057 9.303 1.00 0.00 O +HETATM 2471 H HOH A 824 12.109 23.430 9.729 1.00 0.00 H +HETATM 2472 H HOH A 824 12.419 24.062 8.387 1.00 0.00 H +HETATM 2473 O HOH A 825 26.582 13.734 9.454 1.00 0.00 O +HETATM 2474 H HOH A 825 25.749 13.843 8.995 1.00 0.00 H +HETATM 2475 H HOH A 825 26.674 14.531 9.976 1.00 0.00 H +HETATM 2476 O HOH A 826 24.332 14.420 7.706 1.00 0.00 O +HETATM 2477 H HOH A 826 24.722 14.177 6.866 1.00 0.00 H +HETATM 2478 H HOH A 826 24.197 15.365 7.646 1.00 0.00 H +HETATM 2479 O HOH A 827 1.526 6.503 7.422 1.00 0.00 O +HETATM 2480 H HOH A 827 1.579 6.695 8.358 1.00 0.00 H +HETATM 2481 H HOH A 827 1.329 7.346 7.014 1.00 0.00 H +HETATM 2482 O HOH A 828 1.113 7.098 10.261 1.00 0.00 O +HETATM 2483 H HOH A 828 0.539 6.363 10.481 1.00 0.00 H +HETATM 2484 H HOH A 828 0.570 7.876 10.391 1.00 0.00 H +HETATM 2485 O HOH A 829 2.594 11.522 17.334 1.00 0.00 O +HETATM 2486 H HOH A 829 2.103 12.343 17.335 1.00 0.00 H +HETATM 2487 H HOH A 829 2.529 11.203 16.434 1.00 0.00 H +HETATM 2488 O HOH A 830 0.628 13.695 17.345 1.00 0.00 O +HETATM 2489 H HOH A 830 0.141 13.445 18.131 1.00 0.00 H +HETATM 2490 H HOH A 830 -0.004 13.612 16.632 1.00 0.00 H +HETATM 2491 O HOH A 831 12.657 0.133 17.224 1.00 0.00 O +HETATM 2492 H HOH A 831 12.418 1.052 17.105 1.00 0.00 H +HETATM 2493 H HOH A 831 13.403 -0.000 16.639 1.00 0.00 H +HETATM 2494 O HOH A 832 11.684 2.761 16.370 1.00 0.00 O +HETATM 2495 H HOH A 832 10.758 2.543 16.258 1.00 0.00 H +HETATM 2496 H HOH A 832 11.987 2.989 15.491 1.00 0.00 H +HETATM 2497 O HOH A 833 29.801 11.235 21.427 1.00 0.00 O +HETATM 2498 H HOH A 833 30.003 10.948 22.317 1.00 0.00 H +HETATM 2499 H HOH A 833 29.812 12.191 21.473 1.00 0.00 H +HETATM 2500 O HOH A 834 29.872 10.496 24.261 1.00 0.00 O +HETATM 2501 H HOH A 834 29.138 9.880 24.268 1.00 0.00 H +HETATM 2502 H HOH A 834 29.591 11.214 24.828 1.00 0.00 H +HETATM 2503 O HOH A 835 5.736 23.626 3.037 1.00 0.00 O +HETATM 2504 H HOH A 835 6.044 23.002 2.380 1.00 0.00 H +HETATM 2505 H HOH A 835 4.782 23.589 2.975 1.00 0.00 H +HETATM 2506 O HOH A 836 6.551 22.134 0.651 1.00 0.00 O +HETATM 2507 H HOH A 836 7.175 22.767 0.291 1.00 0.00 H +HETATM 2508 H HOH A 836 5.852 22.087 -0.000 1.00 0.00 H +HETATM 2509 O HOH A 837 22.822 20.902 16.012 1.00 0.00 O +HETATM 2510 H HOH A 837 22.146 21.234 15.422 1.00 0.00 H +HETATM 2511 H HOH A 837 23.025 21.641 16.586 1.00 0.00 H +HETATM 2512 O HOH A 838 21.194 22.179 13.939 1.00 0.00 O +HETATM 2513 H HOH A 838 21.653 21.844 13.168 1.00 0.00 H +HETATM 2514 H HOH A 838 21.328 23.126 13.908 1.00 0.00 H +HETATM 2515 O HOH A 839 22.315 7.043 26.455 1.00 0.00 O +HETATM 2516 H HOH A 839 22.497 7.895 26.059 1.00 0.00 H +HETATM 2517 H HOH A 839 21.952 7.251 27.316 1.00 0.00 H +HETATM 2518 O HOH A 840 23.334 9.650 25.590 1.00 0.00 O +HETATM 2519 H HOH A 840 24.218 9.382 25.334 1.00 0.00 H +HETATM 2520 H HOH A 840 23.466 10.248 26.325 1.00 0.00 H +HETATM 2521 O HOH A 841 7.476 9.112 20.767 1.00 0.00 O +HETATM 2522 H HOH A 841 6.921 9.882 20.892 1.00 0.00 H +HETATM 2523 H HOH A 841 7.902 9.259 19.922 1.00 0.00 H +HETATM 2524 O HOH A 842 5.426 11.206 20.775 1.00 0.00 O +HETATM 2525 H HOH A 842 4.669 10.667 21.006 1.00 0.00 H +HETATM 2526 H HOH A 842 5.236 11.527 19.894 1.00 0.00 H +HETATM 2527 O HOH A 843 21.620 4.332 0.872 1.00 0.00 O +HETATM 2528 H HOH A 843 22.479 4.420 1.284 1.00 0.00 H +HETATM 2529 H HOH A 843 21.806 3.984 -0.000 1.00 0.00 H +HETATM 2530 O HOH A 844 24.295 5.074 1.807 1.00 0.00 O +HETATM 2531 H HOH A 844 24.106 5.968 2.093 1.00 0.00 H +HETATM 2532 H HOH A 844 24.914 5.177 1.084 1.00 0.00 H +HETATM 2533 O HOH A 845 24.682 7.921 16.884 1.00 0.00 O +HETATM 2534 H HOH A 845 25.008 7.023 16.942 1.00 0.00 H +HETATM 2535 H HOH A 845 23.743 7.826 16.722 1.00 0.00 H +HETATM 2536 O HOH A 846 25.639 5.181 16.488 1.00 0.00 O +HETATM 2537 H HOH A 846 26.359 5.365 15.885 1.00 0.00 H +HETATM 2538 H HOH A 846 25.024 4.654 15.977 1.00 0.00 H +HETATM 2539 O HOH A 847 0.647 -0.000 19.760 1.00 0.00 O +HETATM 2540 H HOH A 847 1.306 0.460 20.280 1.00 0.00 H +HETATM 2541 H HOH A 847 0.458 0.592 19.032 1.00 0.00 H +HETATM 2542 O HOH A 848 2.216 1.719 21.540 1.00 0.00 O +HETATM 2543 H HOH A 848 1.736 1.560 22.354 1.00 0.00 H +HETATM 2544 H HOH A 848 2.078 2.649 21.356 1.00 0.00 H +HETATM 2545 O HOH A 849 24.722 26.945 21.406 1.00 0.00 O +HETATM 2546 H HOH A 849 25.423 26.303 21.291 1.00 0.00 H +HETATM 2547 H HOH A 849 24.000 26.447 21.788 1.00 0.00 H +HETATM 2548 O HOH A 850 26.560 24.812 20.597 1.00 0.00 O +HETATM 2549 H HOH A 850 26.715 25.090 19.693 1.00 0.00 H +HETATM 2550 H HOH A 850 26.118 23.967 20.517 1.00 0.00 H +HETATM 2551 O HOH A 851 15.402 0.057 18.184 1.00 0.00 O +HETATM 2552 H HOH A 851 15.967 0.526 17.570 1.00 0.00 H +HETATM 2553 H HOH A 851 15.300 0.656 18.923 1.00 0.00 H +HETATM 2554 O HOH A 852 17.555 1.339 16.665 1.00 0.00 O +HETATM 2555 H HOH A 852 18.126 0.578 16.553 1.00 0.00 H +HETATM 2556 H HOH A 852 18.063 1.946 17.202 1.00 0.00 H +HETATM 2557 O HOH A 853 16.710 2.941 24.035 1.00 0.00 O +HETATM 2558 H HOH A 853 17.100 2.506 23.277 1.00 0.00 H +HETATM 2559 H HOH A 853 17.377 2.877 24.719 1.00 0.00 H +HETATM 2560 O HOH A 854 17.768 1.124 21.994 1.00 0.00 O +HETATM 2561 H HOH A 854 16.979 0.602 21.843 1.00 0.00 H +HETATM 2562 H HOH A 854 18.401 0.505 22.357 1.00 0.00 H +HETATM 2563 O HOH A 855 14.222 28.606 4.908 1.00 0.00 O +HETATM 2564 H HOH A 855 13.331 28.593 5.258 1.00 0.00 H +HETATM 2565 H HOH A 855 14.134 29.011 4.045 1.00 0.00 H +HETATM 2566 O HOH A 856 11.424 28.118 5.627 1.00 0.00 O +HETATM 2567 H HOH A 856 11.498 27.197 5.878 1.00 0.00 H +HETATM 2568 H HOH A 856 10.850 28.114 4.861 1.00 0.00 H +HETATM 2569 O HOH A 857 6.917 17.260 22.025 1.00 0.00 O +HETATM 2570 H HOH A 857 6.398 17.929 22.471 1.00 0.00 H +HETATM 2571 H HOH A 857 6.279 16.760 21.517 1.00 0.00 H +HETATM 2572 O HOH A 858 5.181 18.878 23.743 1.00 0.00 O +HETATM 2573 H HOH A 858 5.593 18.687 24.586 1.00 0.00 H +HETATM 2574 H HOH A 858 4.301 18.509 23.815 1.00 0.00 H +HETATM 2575 O HOH A 859 5.485 15.742 6.793 1.00 0.00 O +HETATM 2576 H HOH A 859 4.586 15.800 6.470 1.00 0.00 H +HETATM 2577 H HOH A 859 5.741 14.834 6.629 1.00 0.00 H +HETATM 2578 O HOH A 860 2.599 15.651 6.296 1.00 0.00 O +HETATM 2579 H HOH A 860 2.300 16.078 7.099 1.00 0.00 H +HETATM 2580 H HOH A 860 2.251 14.761 6.352 1.00 0.00 H +HETATM 2581 O HOH A 861 7.824 12.795 27.435 1.00 0.00 O +HETATM 2582 H HOH A 861 7.501 12.653 26.546 1.00 0.00 H +HETATM 2583 H HOH A 861 7.796 13.745 27.553 1.00 0.00 H +HETATM 2584 O HOH A 862 7.361 12.533 24.554 1.00 0.00 O +HETATM 2585 H HOH A 862 8.093 11.952 24.342 1.00 0.00 H +HETATM 2586 H HOH A 862 7.552 13.344 24.083 1.00 0.00 H +HETATM 2587 O HOH A 863 15.807 17.641 16.651 1.00 0.00 O +HETATM 2588 H HOH A 863 16.482 18.047 16.107 1.00 0.00 H +HETATM 2589 H HOH A 863 15.244 17.179 16.030 1.00 0.00 H +HETATM 2590 O HOH A 864 17.462 19.268 14.863 1.00 0.00 O +HETATM 2591 H HOH A 864 17.350 20.116 15.294 1.00 0.00 H +HETATM 2592 H HOH A 864 17.060 19.380 14.001 1.00 0.00 H +HETATM 2593 O HOH A 865 27.965 18.219 11.106 1.00 0.00 O +HETATM 2594 H HOH A 865 28.325 17.400 11.447 1.00 0.00 H +HETATM 2595 H HOH A 865 27.018 18.078 11.093 1.00 0.00 H +HETATM 2596 O HOH A 866 28.968 15.514 11.618 1.00 0.00 O +HETATM 2597 H HOH A 866 29.615 15.464 10.914 1.00 0.00 H +HETATM 2598 H HOH A 866 28.321 14.843 11.401 1.00 0.00 H +HETATM 2599 O HOH A 867 10.136 22.679 23.966 1.00 0.00 O +HETATM 2600 H HOH A 867 9.279 22.479 23.591 1.00 0.00 H +HETATM 2601 H HOH A 867 10.512 23.331 23.374 1.00 0.00 H +HETATM 2602 O HOH A 868 7.813 21.751 22.442 1.00 0.00 O +HETATM 2603 H HOH A 868 7.965 20.808 22.507 1.00 0.00 H +HETATM 2604 H HOH A 868 7.894 21.946 21.508 1.00 0.00 H +HETATM 2605 O HOH A 869 17.433 11.274 1.839 1.00 0.00 O +HETATM 2606 H HOH A 869 17.468 10.539 2.450 1.00 0.00 H +HETATM 2607 H HOH A 869 16.521 11.564 1.862 1.00 0.00 H +HETATM 2608 O HOH A 870 17.292 8.729 3.283 1.00 0.00 O +HETATM 2609 H HOH A 870 17.754 8.178 2.650 1.00 0.00 H +HETATM 2610 H HOH A 870 16.402 8.376 3.305 1.00 0.00 H +HETATM 2611 O HOH A 871 11.256 1.594 5.068 1.00 0.00 O +HETATM 2612 H HOH A 871 11.457 2.102 5.854 1.00 0.00 H +HETATM 2613 H HOH A 871 10.968 2.246 4.428 1.00 0.00 H +HETATM 2614 O HOH A 872 11.299 3.162 7.542 1.00 0.00 O +HETATM 2615 H HOH A 872 10.793 2.569 8.098 1.00 0.00 H +HETATM 2616 H HOH A 872 10.762 3.951 7.478 1.00 0.00 H +HETATM 2617 O HOH A 873 4.959 26.902 7.197 1.00 0.00 O +HETATM 2618 H HOH A 873 4.957 25.952 7.311 1.00 0.00 H +HETATM 2619 H HOH A 873 5.404 27.043 6.361 1.00 0.00 H +HETATM 2620 O HOH A 874 5.505 24.068 7.697 1.00 0.00 O +HETATM 2621 H HOH A 874 5.828 24.139 8.596 1.00 0.00 H +HETATM 2622 H HOH A 874 6.255 23.751 7.194 1.00 0.00 H +HETATM 2623 O HOH A 875 18.910 0.174 14.006 1.00 0.00 O +HETATM 2624 H HOH A 875 18.069 0.003 14.431 1.00 0.00 H +HETATM 2625 H HOH A 875 19.251 0.949 14.453 1.00 0.00 H +HETATM 2626 O HOH A 876 16.148 0.087 14.981 1.00 0.00 O +HETATM 2627 H HOH A 876 15.700 0.000 14.139 1.00 0.00 H +HETATM 2628 H HOH A 876 15.860 0.934 15.322 1.00 0.00 H +HETATM 2629 O HOH A 877 27.006 28.559 22.572 1.00 0.00 O +HETATM 2630 H HOH A 877 27.705 28.181 23.105 1.00 0.00 H +HETATM 2631 H HOH A 877 26.813 27.887 21.918 1.00 0.00 H +HETATM 2632 O HOH A 878 29.485 27.545 23.760 1.00 0.00 O +HETATM 2633 H HOH A 878 30.011 28.343 23.698 1.00 0.00 H +HETATM 2634 H HOH A 878 29.927 26.918 23.189 1.00 0.00 H +HETATM 2635 O HOH A 879 5.693 26.578 3.456 1.00 0.00 O +HETATM 2636 H HOH A 879 6.025 27.057 2.698 1.00 0.00 H +HETATM 2637 H HOH A 879 5.306 25.783 3.088 1.00 0.00 H +HETATM 2638 O HOH A 880 6.157 28.188 1.053 1.00 0.00 O +HETATM 2639 H HOH A 880 5.747 29.003 1.344 1.00 0.00 H +HETATM 2640 H HOH A 880 5.621 27.898 0.316 1.00 0.00 H +HETATM 2641 O HOH A 881 16.556 3.192 2.577 1.00 0.00 O +HETATM 2642 H HOH A 881 16.971 3.488 1.767 1.00 0.00 H +HETATM 2643 H HOH A 881 15.667 3.545 2.535 1.00 0.00 H +HETATM 2644 O HOH A 882 17.868 4.604 0.370 1.00 0.00 O +HETATM 2645 H HOH A 882 18.641 4.919 0.840 1.00 0.00 H +HETATM 2646 H HOH A 882 17.397 5.399 0.120 1.00 0.00 H +HETATM 2647 O HOH A 883 6.140 1.632 28.477 1.00 0.00 O +HETATM 2648 H HOH A 883 5.478 1.763 27.799 1.00 0.00 H +HETATM 2649 H HOH A 883 6.695 2.410 28.425 1.00 0.00 H +HETATM 2650 O HOH A 884 4.533 1.878 26.039 1.00 0.00 O +HETATM 2651 H HOH A 884 4.663 0.995 25.691 1.00 0.00 H +HETATM 2652 H HOH A 884 4.942 2.455 25.395 1.00 0.00 H +HETATM 2653 O HOH A 885 12.173 7.135 0.653 1.00 0.00 O +HETATM 2654 H HOH A 885 11.651 6.446 1.065 1.00 0.00 H +HETATM 2655 H HOH A 885 12.702 6.677 0.000 1.00 0.00 H +HETATM 2656 O HOH A 886 11.063 4.905 2.196 1.00 0.00 O +HETATM 2657 H HOH A 886 11.286 5.213 3.075 1.00 0.00 H +HETATM 2658 H HOH A 886 11.570 4.102 2.084 1.00 0.00 H +HETATM 2659 O HOH A 887 14.580 11.014 15.643 1.00 0.00 O +HETATM 2660 H HOH A 887 14.867 11.075 16.554 1.00 0.00 H +HETATM 2661 H HOH A 887 13.626 11.084 15.686 1.00 0.00 H +HETATM 2662 O HOH A 888 15.283 10.655 18.465 1.00 0.00 O +HETATM 2663 H HOH A 888 15.848 9.887 18.376 1.00 0.00 H +HETATM 2664 H HOH A 888 14.540 10.351 18.985 1.00 0.00 H +HETATM 2665 O HOH A 889 8.688 13.521 2.924 1.00 0.00 O +HETATM 2666 H HOH A 889 7.836 13.561 2.489 1.00 0.00 H +HETATM 2667 H HOH A 889 8.694 12.671 3.363 1.00 0.00 H +HETATM 2668 O HOH A 890 5.881 13.761 2.120 1.00 0.00 O +HETATM 2669 H HOH A 890 5.706 14.638 2.463 1.00 0.00 H +HETATM 2670 H HOH A 890 5.310 13.184 2.627 1.00 0.00 H +HETATM 2671 O HOH A 891 2.718 27.709 15.585 1.00 0.00 O +HETATM 2672 H HOH A 891 3.648 27.511 15.475 1.00 0.00 H +HETATM 2673 H HOH A 891 2.586 28.519 15.093 1.00 0.00 H +HETATM 2674 O HOH A 892 5.641 27.516 15.646 1.00 0.00 O +HETATM 2675 H HOH A 892 5.757 27.370 16.585 1.00 0.00 H +HETATM 2676 H HOH A 892 6.061 28.360 15.479 1.00 0.00 H +HETATM 2677 O HOH A 893 14.342 2.116 11.522 1.00 0.00 O +HETATM 2678 H HOH A 893 13.811 2.822 11.890 1.00 0.00 H +HETATM 2679 H HOH A 893 13.706 1.472 11.212 1.00 0.00 H +HETATM 2680 O HOH A 894 12.654 3.918 13.098 1.00 0.00 O +HETATM 2681 H HOH A 894 13.177 3.942 13.900 1.00 0.00 H +HETATM 2682 H HOH A 894 11.830 3.505 13.358 1.00 0.00 H +HETATM 2683 O HOH A 895 11.557 19.558 28.292 1.00 0.00 O +HETATM 2684 H HOH A 895 12.168 18.838 28.134 1.00 0.00 H +HETATM 2685 H HOH A 895 11.250 19.809 27.421 1.00 0.00 H +HETATM 2686 O HOH A 896 13.790 17.773 27.650 1.00 0.00 O +HETATM 2687 H HOH A 896 14.457 18.168 28.213 1.00 0.00 H +HETATM 2688 H HOH A 896 14.115 17.908 26.760 1.00 0.00 H +HETATM 2689 O HOH A 897 22.018 18.967 22.085 1.00 0.00 O +HETATM 2690 H HOH A 897 22.638 19.455 21.543 1.00 0.00 H +HETATM 2691 H HOH A 897 21.715 19.602 22.734 1.00 0.00 H +HETATM 2692 O HOH A 898 24.276 20.383 20.869 1.00 0.00 O +HETATM 2693 H HOH A 898 24.934 19.689 20.935 1.00 0.00 H +HETATM 2694 H HOH A 898 24.607 21.083 21.431 1.00 0.00 H +HETATM 2695 O HOH A 899 19.781 22.785 21.114 1.00 0.00 O +HETATM 2696 H HOH A 899 19.724 22.897 20.165 1.00 0.00 H +HETATM 2697 H HOH A 899 20.719 22.705 21.291 1.00 0.00 H +HETATM 2698 O HOH A 900 19.700 22.560 18.194 1.00 0.00 O +HETATM 2699 H HOH A 900 19.020 21.889 18.120 1.00 0.00 H +HETATM 2700 H HOH A 900 20.488 22.147 17.842 1.00 0.00 H +HETATM 2701 O HOH A 901 24.412 16.096 24.961 1.00 0.00 O +HETATM 2702 H HOH A 901 25.143 16.044 25.577 1.00 0.00 H +HETATM 2703 H HOH A 901 24.690 16.744 24.313 1.00 0.00 H +HETATM 2704 O HOH A 902 26.437 16.432 27.052 1.00 0.00 O +HETATM 2705 H HOH A 902 25.854 16.517 27.806 1.00 0.00 H +HETATM 2706 H HOH A 902 26.880 17.278 26.992 1.00 0.00 H +HETATM 2707 O HOH A 903 25.829 2.424 4.859 1.00 0.00 O +HETATM 2708 H HOH A 903 25.033 2.875 4.580 1.00 0.00 H +HETATM 2709 H HOH A 903 25.581 1.501 4.903 1.00 0.00 H +HETATM 2710 O HOH A 904 23.226 3.733 4.552 1.00 0.00 O +HETATM 2711 H HOH A 904 23.311 4.388 5.245 1.00 0.00 H +HETATM 2712 H HOH A 904 22.505 3.172 4.836 1.00 0.00 H +HETATM 2713 O HOH A 905 5.745 3.882 3.083 1.00 0.00 O +HETATM 2714 H HOH A 905 6.023 3.533 2.236 1.00 0.00 H +HETATM 2715 H HOH A 905 5.765 3.129 3.673 1.00 0.00 H +HETATM 2716 O HOH A 906 6.059 2.604 0.465 1.00 0.00 O +HETATM 2717 H HOH A 906 5.326 3.022 0.012 1.00 0.00 H +HETATM 2718 H HOH A 906 5.831 1.675 0.488 1.00 0.00 H +HETATM 2719 O HOH A 907 24.615 29.077 8.037 1.00 0.00 O +HETATM 2720 H HOH A 907 25.030 28.425 7.473 1.00 0.00 H +HETATM 2721 H HOH A 907 25.002 28.930 8.900 1.00 0.00 H +HETATM 2722 O HOH A 908 25.522 26.714 6.562 1.00 0.00 O +HETATM 2723 H HOH A 908 24.679 26.436 6.202 1.00 0.00 H +HETATM 2724 H HOH A 908 25.781 26.002 7.146 1.00 0.00 H +HETATM 2725 O HOH A 909 16.462 19.041 0.768 1.00 0.00 O +HETATM 2726 H HOH A 909 16.919 19.867 0.610 1.00 0.00 H +HETATM 2727 H HOH A 909 16.158 19.104 1.674 1.00 0.00 H +HETATM 2728 O HOH A 910 18.287 21.326 0.587 1.00 0.00 O +HETATM 2729 H HOH A 910 19.046 20.876 0.214 1.00 0.00 H +HETATM 2730 H HOH A 910 18.580 21.622 1.448 1.00 0.00 H +HETATM 2731 O HOH A 911 21.839 17.783 4.015 1.00 0.00 O +HETATM 2732 H HOH A 911 21.130 18.343 3.698 1.00 0.00 H +HETATM 2733 H HOH A 911 22.223 18.271 4.744 1.00 0.00 H +HETATM 2734 O HOH A 912 20.093 19.797 2.798 1.00 0.00 O +HETATM 2735 H HOH A 912 20.381 19.707 1.889 1.00 0.00 H +HETATM 2736 H HOH A 912 20.345 20.687 3.044 1.00 0.00 H +HETATM 2737 O HOH A 913 8.393 2.651 10.731 1.00 0.00 O +HETATM 2738 H HOH A 913 8.740 1.833 11.087 1.00 0.00 H +HETATM 2739 H HOH A 913 8.408 2.525 9.782 1.00 0.00 H +HETATM 2740 O HOH A 914 9.966 0.362 11.663 1.00 0.00 O +HETATM 2741 H HOH A 914 10.572 0.828 12.240 1.00 0.00 H +HETATM 2742 H HOH A 914 10.520 -0.000 10.972 1.00 0.00 H +HETATM 2743 O HOH A 915 30.000 24.126 16.607 1.00 0.00 O +HETATM 2744 H HOH A 915 29.435 23.599 17.171 1.00 0.00 H +HETATM 2745 H HOH A 915 29.581 24.092 15.747 1.00 0.00 H +HETATM 2746 O HOH A 916 28.523 22.065 18.076 1.00 0.00 O +HETATM 2747 H HOH A 916 29.268 21.575 18.426 1.00 0.00 H +HETATM 2748 H HOH A 916 28.083 21.450 17.489 1.00 0.00 H +HETATM 2749 O HOH A 917 3.888 8.739 19.998 1.00 0.00 O +HETATM 2750 H HOH A 917 4.206 8.701 19.097 1.00 0.00 H +HETATM 2751 H HOH A 917 4.437 8.117 20.474 1.00 0.00 H +HETATM 2752 O HOH A 918 4.563 8.129 17.214 1.00 0.00 O +HETATM 2753 H HOH A 918 3.675 8.038 16.866 1.00 0.00 H +HETATM 2754 H HOH A 918 4.951 7.259 17.119 1.00 0.00 H +HETATM 2755 O HOH A 919 20.282 26.979 15.639 1.00 0.00 O +HETATM 2756 H HOH A 919 20.752 27.788 15.436 1.00 0.00 H +HETATM 2757 H HOH A 919 19.757 27.193 16.410 1.00 0.00 H +HETATM 2758 O HOH A 920 22.058 29.302 15.459 1.00 0.00 O +HETATM 2759 H HOH A 920 22.894 28.840 15.382 1.00 0.00 H +HETATM 2760 H HOH A 920 22.118 29.775 16.289 1.00 0.00 H +HETATM 2761 O HOH A 921 17.453 6.626 9.600 1.00 0.00 O +HETATM 2762 H HOH A 921 17.964 5.942 10.031 1.00 0.00 H +HETATM 2763 H HOH A 921 16.792 6.876 10.245 1.00 0.00 H +HETATM 2764 O HOH A 922 18.570 4.195 10.794 1.00 0.00 O +HETATM 2765 H HOH A 922 18.509 3.618 10.032 1.00 0.00 H +HETATM 2766 H HOH A 922 17.979 3.807 11.439 1.00 0.00 H +HETATM 2767 O HOH A 923 14.181 13.464 11.467 1.00 0.00 O +HETATM 2768 H HOH A 923 13.484 13.282 12.096 1.00 0.00 H +HETATM 2769 H HOH A 923 13.752 13.959 10.769 1.00 0.00 H +HETATM 2770 O HOH A 924 11.889 12.502 13.017 1.00 0.00 O +HETATM 2771 H HOH A 924 12.127 11.576 13.067 1.00 0.00 H +HETATM 2772 H HOH A 924 11.078 12.516 12.508 1.00 0.00 H +HETATM 2773 O HOH A 925 7.054 25.285 10.177 1.00 0.00 O +HETATM 2774 H HOH A 925 7.086 25.005 11.092 1.00 0.00 H +HETATM 2775 H HOH A 925 7.639 24.681 9.720 1.00 0.00 H +HETATM 2776 O HOH A 926 7.660 24.700 12.983 1.00 0.00 O +HETATM 2777 H HOH A 926 7.804 25.596 13.289 1.00 0.00 H +HETATM 2778 H HOH A 926 8.509 24.270 13.086 1.00 0.00 H +HETATM 2779 O HOH A 927 15.751 2.619 13.913 1.00 0.00 O +HETATM 2780 H HOH A 927 14.830 2.384 14.027 1.00 0.00 H +HETATM 2781 H HOH A 927 15.834 2.816 12.979 1.00 0.00 H +HETATM 2782 O HOH A 928 13.091 1.396 14.033 1.00 0.00 O +HETATM 2783 H HOH A 928 13.317 0.607 14.526 1.00 0.00 H +HETATM 2784 H HOH A 928 12.804 1.074 13.179 1.00 0.00 H +HETATM 2785 O HOH A 929 19.496 28.429 5.299 1.00 0.00 O +HETATM 2786 H HOH A 929 20.130 28.490 4.585 1.00 0.00 H +HETATM 2787 H HOH A 929 19.989 28.051 6.027 1.00 0.00 H +HETATM 2788 O HOH A 930 21.346 28.050 3.059 1.00 0.00 O +HETATM 2789 H HOH A 930 20.740 27.643 2.439 1.00 0.00 H +HETATM 2790 H HOH A 930 21.998 27.373 3.241 1.00 0.00 H +HETATM 2791 O HOH A 931 2.974 15.478 13.618 1.00 0.00 O +HETATM 2792 H HOH A 931 2.505 14.644 13.633 1.00 0.00 H +HETATM 2793 H HOH A 931 3.581 15.427 14.357 1.00 0.00 H +HETATM 2794 O HOH A 932 1.244 13.163 14.100 1.00 0.00 O +HETATM 2795 H HOH A 932 0.395 13.599 14.021 1.00 0.00 H +HETATM 2796 H HOH A 932 1.282 12.869 15.010 1.00 0.00 H +HETATM 2797 O HOH A 933 -0.001 13.690 2.885 1.00 0.00 O +HETATM 2798 H HOH A 933 0.736 13.215 3.269 1.00 0.00 H +HETATM 2799 H HOH A 933 0.151 14.605 3.125 1.00 0.00 H +HETATM 2800 O HOH A 934 1.963 12.297 4.555 1.00 0.00 O +HETATM 2801 H HOH A 934 1.383 11.640 4.941 1.00 0.00 H +HETATM 2802 H HOH A 934 2.250 12.832 5.295 1.00 0.00 H +HETATM 2803 O HOH A 935 24.367 12.866 16.077 1.00 0.00 O +HETATM 2804 H HOH A 935 25.138 13.191 15.613 1.00 0.00 H +HETATM 2805 H HOH A 935 24.506 13.128 16.987 1.00 0.00 H +HETATM 2806 O HOH A 936 26.991 13.404 14.890 1.00 0.00 O +HETATM 2807 H HOH A 936 27.129 12.561 14.456 1.00 0.00 H +HETATM 2808 H HOH A 936 27.682 13.453 15.550 1.00 0.00 H +HETATM 2809 O HOH A 937 6.449 18.974 14.537 1.00 0.00 O +HETATM 2810 H HOH A 937 5.623 18.609 14.854 1.00 0.00 H +HETATM 2811 H HOH A 937 6.895 19.280 15.326 1.00 0.00 H +HETATM 2812 O HOH A 938 3.759 18.406 15.550 1.00 0.00 O +HETATM 2813 H HOH A 938 3.253 18.888 14.894 1.00 0.00 H +HETATM 2814 H HOH A 938 3.581 18.860 16.374 1.00 0.00 H +HETATM 2815 O HOH A 939 15.435 15.272 4.893 1.00 0.00 O +HETATM 2816 H HOH A 939 16.266 15.597 4.547 1.00 0.00 H +HETATM 2817 H HOH A 939 15.495 15.416 5.838 1.00 0.00 H +HETATM 2818 O HOH A 940 18.191 15.770 4.033 1.00 0.00 O +HETATM 2819 H HOH A 940 18.326 14.977 3.513 1.00 0.00 H +HETATM 2820 H HOH A 940 18.813 15.695 4.756 1.00 0.00 H +HETATM 2821 O HOH A 941 17.190 17.343 22.398 1.00 0.00 O +HETATM 2822 H HOH A 941 16.660 18.134 22.301 1.00 0.00 H +HETATM 2823 H HOH A 941 16.623 16.634 22.095 1.00 0.00 H +HETATM 2824 O HOH A 942 15.308 19.581 22.584 1.00 0.00 O +HETATM 2825 H HOH A 942 15.519 19.874 23.471 1.00 0.00 H +HETATM 2826 H HOH A 942 14.400 19.284 22.637 1.00 0.00 H +HETATM 2827 O HOH A 943 14.701 28.451 29.095 1.00 0.00 O +HETATM 2828 H HOH A 943 14.049 27.910 28.649 1.00 0.00 H +HETATM 2829 H HOH A 943 14.694 28.139 30.000 1.00 0.00 H +HETATM 2830 O HOH A 944 12.325 27.142 27.989 1.00 0.00 O +HETATM 2831 H HOH A 944 11.910 27.908 27.590 1.00 0.00 H +HETATM 2832 H HOH A 944 11.715 26.865 28.673 1.00 0.00 H +HETATM 2833 O HOH A 945 19.483 6.991 8.834 1.00 0.00 O +HETATM 2834 H HOH A 945 19.617 7.829 9.278 1.00 0.00 H +HETATM 2835 H HOH A 945 19.749 7.153 7.929 1.00 0.00 H +HETATM 2836 O HOH A 946 19.403 9.707 9.932 1.00 0.00 O +HETATM 2837 H HOH A 946 18.532 9.677 10.329 1.00 0.00 H +HETATM 2838 H HOH A 946 19.334 10.371 9.246 1.00 0.00 H +HETATM 2839 O HOH A 947 12.823 29.470 20.600 1.00 0.00 O +HETATM 2840 H HOH A 947 12.092 29.101 20.105 1.00 0.00 H +HETATM 2841 H HOH A 947 13.603 29.079 20.205 1.00 0.00 H +HETATM 2842 O HOH A 948 10.678 27.871 19.406 1.00 0.00 O +HETATM 2843 H HOH A 948 10.205 27.643 20.207 1.00 0.00 H +HETATM 2844 H HOH A 948 10.998 27.034 19.068 1.00 0.00 H +HETATM 2845 O HOH A 949 4.744 8.786 2.569 1.00 0.00 O +HETATM 2846 H HOH A 949 4.937 8.111 1.919 1.00 0.00 H +HETATM 2847 H HOH A 949 5.566 9.268 2.668 1.00 0.00 H +HETATM 2848 O HOH A 950 5.598 6.453 1.017 1.00 0.00 O +HETATM 2849 H HOH A 950 5.208 5.767 1.561 1.00 0.00 H +HETATM 2850 H HOH A 950 6.541 6.304 1.080 1.00 0.00 H +HETATM 2851 O HOH A 951 0.196 18.628 18.097 1.00 0.00 O +HETATM 2852 H HOH A 951 0.504 19.445 18.489 1.00 0.00 H +HETATM 2853 H HOH A 951 -0.000 18.856 17.188 1.00 0.00 H +HETATM 2854 O HOH A 952 0.579 21.269 19.308 1.00 0.00 O +HETATM 2855 H HOH A 952 -0.001 21.166 20.064 1.00 0.00 H +HETATM 2856 H HOH A 952 0.178 21.965 18.788 1.00 0.00 H +HETATM 2857 O HOH A 953 10.464 8.665 11.143 1.00 0.00 O +HETATM 2858 H HOH A 953 10.399 8.980 12.045 1.00 0.00 H +HETATM 2859 H HOH A 953 10.860 9.393 10.663 1.00 0.00 H +HETATM 2860 O HOH A 954 9.811 9.924 13.707 1.00 0.00 O +HETATM 2861 H HOH A 954 8.897 9.646 13.776 1.00 0.00 H +HETATM 2862 H HOH A 954 9.770 10.877 13.640 1.00 0.00 H +HETATM 2863 O HOH A 955 9.597 29.279 17.814 1.00 0.00 O +HETATM 2864 H HOH A 955 9.162 29.282 18.667 1.00 0.00 H +HETATM 2865 H HOH A 955 9.190 30.001 17.334 1.00 0.00 H +HETATM 2866 O HOH A 956 7.832 29.037 20.140 1.00 0.00 O +HETATM 2867 H HOH A 956 7.670 28.094 20.102 1.00 0.00 H +HETATM 2868 H HOH A 956 6.976 29.436 19.986 1.00 0.00 H +HETATM 2869 O HOH A 957 20.027 19.582 13.152 1.00 0.00 O +HETATM 2870 H HOH A 957 20.447 19.509 12.295 1.00 0.00 H +HETATM 2871 H HOH A 957 19.903 20.523 13.279 1.00 0.00 H +HETATM 2872 O HOH A 958 21.788 19.519 10.811 1.00 0.00 O +HETATM 2873 H HOH A 958 22.460 18.928 11.151 1.00 0.00 H +HETATM 2874 H HOH A 958 22.241 20.351 10.679 1.00 0.00 H +HETATM 2875 O HOH A 959 4.475 10.449 5.818 1.00 0.00 O +HETATM 2876 H HOH A 959 5.084 11.137 6.085 1.00 0.00 H +HETATM 2877 H HOH A 959 3.608 10.841 5.926 1.00 0.00 H +HETATM 2878 O HOH A 960 6.189 12.403 7.170 1.00 0.00 O +HETATM 2879 H HOH A 960 6.676 11.802 7.734 1.00 0.00 H +HETATM 2880 H HOH A 960 5.696 12.957 7.775 1.00 0.00 H +HETATM 2881 O HOH A 961 15.090 16.401 2.035 1.00 0.00 O +HETATM 2882 H HOH A 961 14.466 17.092 1.812 1.00 0.00 H +HETATM 2883 H HOH A 961 15.553 16.734 2.804 1.00 0.00 H +HETATM 2884 O HOH A 962 13.639 18.781 1.131 1.00 0.00 O +HETATM 2885 H HOH A 962 13.895 18.764 0.208 1.00 0.00 H +HETATM 2886 H HOH A 962 14.022 19.588 1.474 1.00 0.00 H +HETATM 2887 O HOH A 963 13.008 20.711 3.071 1.00 0.00 O +HETATM 2888 H HOH A 963 12.371 20.751 3.784 1.00 0.00 H +HETATM 2889 H HOH A 963 12.594 21.187 2.351 1.00 0.00 H +HETATM 2890 O HOH A 964 10.786 20.421 4.957 1.00 0.00 O +HETATM 2891 H HOH A 964 10.858 19.480 5.122 1.00 0.00 H +HETATM 2892 H HOH A 964 9.935 20.527 4.531 1.00 0.00 H +HETATM 2893 O HOH A 965 9.769 8.432 26.366 1.00 0.00 O +HETATM 2894 H HOH A 965 9.941 8.419 27.307 1.00 0.00 H +HETATM 2895 H HOH A 965 10.181 9.239 26.058 1.00 0.00 H +HETATM 2896 O HOH A 966 9.868 8.779 29.274 1.00 0.00 O +HETATM 2897 H HOH A 966 8.952 8.584 29.473 1.00 0.00 H +HETATM 2898 H HOH A 966 9.979 9.696 29.523 1.00 0.00 H +HETATM 2899 O HOH A 967 17.763 17.299 9.342 1.00 0.00 O +HETATM 2900 H HOH A 967 18.574 16.986 9.741 1.00 0.00 H +HETATM 2901 H HOH A 967 17.835 17.047 8.421 1.00 0.00 H +HETATM 2902 O HOH A 968 20.482 16.805 10.315 1.00 0.00 O +HETATM 2903 H HOH A 968 20.637 17.647 10.744 1.00 0.00 H +HETATM 2904 H HOH A 968 21.120 16.776 9.602 1.00 0.00 H +HETATM 2905 O HOH A 969 2.032 11.340 21.916 1.00 0.00 O +HETATM 2906 H HOH A 969 1.954 10.442 22.239 1.00 0.00 H +HETATM 2907 H HOH A 969 2.926 11.598 22.138 1.00 0.00 H +HETATM 2908 O HOH A 970 1.739 8.842 23.421 1.00 0.00 O +HETATM 2909 H HOH A 970 0.909 9.033 23.858 1.00 0.00 H +HETATM 2910 H HOH A 970 2.376 8.773 24.131 1.00 0.00 H +HETATM 2911 O HOH A 971 6.030 10.439 23.018 1.00 0.00 O +HETATM 2912 H HOH A 971 5.272 10.973 23.253 1.00 0.00 H +HETATM 2913 H HOH A 971 5.656 9.627 22.675 1.00 0.00 H +HETATM 2914 O HOH A 972 3.681 11.730 24.200 1.00 0.00 O +HETATM 2915 H HOH A 972 4.046 11.932 25.062 1.00 0.00 H +HETATM 2916 H HOH A 972 2.978 11.106 24.376 1.00 0.00 H +HETATM 2917 O HOH A 973 22.489 19.121 8.764 1.00 0.00 O +HETATM 2918 H HOH A 973 23.086 19.778 8.406 1.00 0.00 H +HETATM 2919 H HOH A 973 21.630 19.362 8.417 1.00 0.00 H +HETATM 2920 O HOH A 974 24.096 21.472 8.076 1.00 0.00 O +HETATM 2921 H HOH A 974 24.489 21.634 8.934 1.00 0.00 H +HETATM 2922 H HOH A 974 23.554 22.243 7.909 1.00 0.00 H +HETATM 2923 O HOH A 975 2.249 10.109 13.276 1.00 0.00 O +HETATM 2924 H HOH A 975 3.185 10.308 13.263 1.00 0.00 H +HETATM 2925 H HOH A 975 1.842 10.891 13.651 1.00 0.00 H +HETATM 2926 O HOH A 976 5.089 10.602 13.800 1.00 0.00 O +HETATM 2927 H HOH A 976 5.310 9.761 14.202 1.00 0.00 H +HETATM 2928 H HOH A 976 5.221 11.244 14.497 1.00 0.00 H +HETATM 2929 O HOH A 977 23.989 4.970 18.004 1.00 0.00 O +HETATM 2930 H HOH A 977 24.331 5.140 18.881 1.00 0.00 H +HETATM 2931 H HOH A 977 23.444 5.732 17.806 1.00 0.00 H +HETATM 2932 O HOH A 978 24.512 5.331 20.864 1.00 0.00 O +HETATM 2933 H HOH A 978 24.271 4.455 21.167 1.00 0.00 H +HETATM 2934 H HOH A 978 23.874 5.914 21.276 1.00 0.00 H +HETATM 2935 O HOH A 979 13.266 22.958 27.982 1.00 0.00 O +HETATM 2936 H HOH A 979 12.605 22.845 28.664 1.00 0.00 H +HETATM 2937 H HOH A 979 13.240 23.892 27.774 1.00 0.00 H +HETATM 2938 O HOH A 980 10.867 22.643 29.633 1.00 0.00 O +HETATM 2939 H HOH A 980 10.478 21.893 29.182 1.00 0.00 H +HETATM 2940 H HOH A 980 10.242 23.356 29.500 1.00 0.00 H +HETATM 2941 O HOH A 981 16.978 21.242 11.455 1.00 0.00 O +HETATM 2942 H HOH A 981 16.134 21.694 11.456 1.00 0.00 H +HETATM 2943 H HOH A 981 16.953 20.685 12.233 1.00 0.00 H +HETATM 2944 O HOH A 982 14.636 22.953 11.867 1.00 0.00 O +HETATM 2945 H HOH A 982 15.051 23.804 11.722 1.00 0.00 H +HETATM 2946 H HOH A 982 14.359 22.971 12.783 1.00 0.00 H +HETATM 2947 O HOH A 983 21.319 10.711 22.949 1.00 0.00 O +HETATM 2948 H HOH A 983 20.964 11.482 22.508 1.00 0.00 H +HETATM 2949 H HOH A 983 21.156 10.870 23.879 1.00 0.00 H +HETATM 2950 O HOH A 984 20.716 13.328 21.779 1.00 0.00 O +HETATM 2951 H HOH A 984 21.512 13.441 21.258 1.00 0.00 H +HETATM 2952 H HOH A 984 20.750 14.030 22.429 1.00 0.00 H +HETATM 2953 O HOH A 985 12.673 22.835 5.540 1.00 0.00 O +HETATM 2954 H HOH A 985 12.543 21.894 5.655 1.00 0.00 H +HETATM 2955 H HOH A 985 12.971 22.928 4.636 1.00 0.00 H +HETATM 2956 O HOH A 986 12.849 19.938 5.936 1.00 0.00 O +HETATM 2957 H HOH A 986 13.342 19.934 6.757 1.00 0.00 H +HETATM 2958 H HOH A 986 13.433 19.523 5.302 1.00 0.00 H +HETATM 2959 O HOH A 987 8.445 23.893 1.988 1.00 0.00 O +HETATM 2960 H HOH A 987 8.568 24.101 2.914 1.00 0.00 H +HETATM 2961 H HOH A 987 9.276 23.502 1.718 1.00 0.00 H +HETATM 2962 O HOH A 988 9.122 24.977 4.624 1.00 0.00 O +HETATM 2963 H HOH A 988 8.784 25.866 4.506 1.00 0.00 H +HETATM 2964 H HOH A 988 10.066 25.090 4.736 1.00 0.00 H +HETATM 2965 O HOH A 989 16.315 27.150 3.519 1.00 0.00 O +HETATM 2966 H HOH A 989 16.673 26.611 2.814 1.00 0.00 H +HETATM 2967 H HOH A 989 17.067 27.640 3.852 1.00 0.00 H +HETATM 2968 O HOH A 990 17.608 25.169 1.789 1.00 0.00 O +HETATM 2969 H HOH A 990 17.179 24.382 2.126 1.00 0.00 H +HETATM 2970 H HOH A 990 18.533 25.053 2.004 1.00 0.00 H +HETATM 2971 O HOH A 991 5.855 16.055 19.169 1.00 0.00 O +HETATM 2972 H HOH A 991 6.185 16.613 18.465 1.00 0.00 H +HETATM 2973 H HOH A 991 4.948 16.334 19.293 1.00 0.00 H +HETATM 2974 O HOH A 992 6.901 18.164 17.426 1.00 0.00 O +HETATM 2975 H HOH A 992 7.692 18.381 17.920 1.00 0.00 H +HETATM 2976 H HOH A 992 6.368 18.958 17.461 1.00 0.00 H +HETATM 2977 O HOH A 993 26.188 14.225 23.476 1.00 0.00 O +HETATM 2978 H HOH A 993 26.168 13.326 23.805 1.00 0.00 H +HETATM 2979 H HOH A 993 27.077 14.528 23.660 1.00 0.00 H +HETATM 2980 O HOH A 994 26.080 11.725 25.001 1.00 0.00 O +HETATM 2981 H HOH A 994 25.260 11.878 25.471 1.00 0.00 H +HETATM 2982 H HOH A 994 26.749 11.691 25.684 1.00 0.00 H +HETATM 2983 O HOH A 995 23.580 21.644 27.973 1.00 0.00 O +HETATM 2984 H HOH A 995 24.381 21.128 27.876 1.00 0.00 H +HETATM 2985 H HOH A 995 23.803 22.504 27.615 1.00 0.00 H +HETATM 2986 O HOH A 996 26.210 20.362 28.137 1.00 0.00 O +HETATM 2987 H HOH A 996 26.165 20.057 29.043 1.00 0.00 H +HETATM 2988 H HOH A 996 26.923 21.000 28.131 1.00 0.00 H +HETATM 2989 O HOH A 997 6.964 6.761 5.762 1.00 0.00 O +HETATM 2990 H HOH A 997 6.343 7.069 6.422 1.00 0.00 H +HETATM 2991 H HOH A 997 6.429 6.260 5.145 1.00 0.00 H +HETATM 2992 O HOH A 998 5.096 7.167 7.982 1.00 0.00 O +HETATM 2993 H HOH A 998 5.659 6.874 8.700 1.00 0.00 H +HETATM 2994 H HOH A 998 4.376 6.537 7.967 1.00 0.00 H +HETATM 2995 O HOH A 999 13.458 2.646 1.148 1.00 0.00 O +HETATM 2996 H HOH A 999 13.341 2.796 2.086 1.00 0.00 H +HETATM 2997 H HOH A 999 14.305 2.205 1.079 1.00 0.00 H +HETATM 2998 O HOH A1000 13.472 3.539 3.939 1.00 0.00 O +HETATM 2999 H HOH A1000 13.233 4.456 3.798 1.00 0.00 H +HETATM 3000 H HOH A1000 14.356 3.572 4.302 1.00 0.00 H +HETATM 3001 O HOH A1001 18.811 27.880 8.599 1.00 0.00 O +HETATM 3002 H HOH A1001 18.857 27.051 9.075 1.00 0.00 H +HETATM 3003 H HOH A1001 18.619 27.628 7.695 1.00 0.00 H +HETATM 3004 O HOH A1002 19.474 25.298 9.814 1.00 0.00 O +HETATM 3005 H HOH A1002 20.301 25.543 10.231 1.00 0.00 H +HETATM 3006 H HOH A1002 19.717 24.644 9.160 1.00 0.00 H +HETATM 3007 O HOH A1003 14.571 9.605 6.407 1.00 0.00 O +HETATM 3008 H HOH A1003 14.674 8.709 6.725 1.00 0.00 H +HETATM 3009 H HOH A1003 15.186 10.119 6.931 1.00 0.00 H +HETATM 3010 O HOH A1004 14.565 7.043 7.826 1.00 0.00 O +HETATM 3011 H HOH A1004 13.618 6.927 7.912 1.00 0.00 H +HETATM 3012 H HOH A1004 14.881 7.128 8.726 1.00 0.00 H +HETATM 3013 O HOH A1005 7.195 20.102 26.904 1.00 0.00 O +HETATM 3014 H HOH A1005 6.672 20.324 26.134 1.00 0.00 H +HETATM 3015 H HOH A1005 6.856 19.253 27.188 1.00 0.00 H +HETATM 3016 O HOH A1006 5.187 20.919 24.932 1.00 0.00 O +HETATM 3017 H HOH A1006 5.012 21.802 25.262 1.00 0.00 H +HETATM 3018 H HOH A1006 4.361 20.451 25.045 1.00 0.00 H +HETATM 3019 O HOH A1007 28.740 18.790 16.193 1.00 0.00 O +HETATM 3020 H HOH A1007 28.182 18.435 16.885 1.00 0.00 H +HETATM 3021 H HOH A1007 29.614 18.457 16.394 1.00 0.00 H +HETATM 3022 O HOH A1008 27.267 18.119 18.635 1.00 0.00 O +HETATM 3023 H HOH A1008 26.872 18.975 18.806 1.00 0.00 H +HETATM 3024 H HOH A1008 27.851 17.969 19.378 1.00 0.00 H +HETATM 3025 O HOH A1009 24.731 11.057 19.029 1.00 0.00 O +HETATM 3026 H HOH A1009 25.214 11.652 18.456 1.00 0.00 H +HETATM 3027 H HOH A1009 25.211 11.078 19.857 1.00 0.00 H +HETATM 3028 O HOH A1010 26.582 12.441 17.228 1.00 0.00 O +HETATM 3029 H HOH A1010 26.596 11.801 16.516 1.00 0.00 H +HETATM 3030 H HOH A1010 27.477 12.447 17.567 1.00 0.00 H +HETATM 3031 O HOH A1011 6.946 9.100 7.018 1.00 0.00 O +HETATM 3032 H HOH A1011 6.839 9.440 6.130 1.00 0.00 H +HETATM 3033 H HOH A1011 7.465 9.765 7.470 1.00 0.00 H +HETATM 3034 O HOH A1012 7.163 9.963 4.226 1.00 0.00 O +HETATM 3035 H HOH A1012 7.424 9.127 3.837 1.00 0.00 H +HETATM 3036 H HOH A1012 7.913 10.540 4.085 1.00 0.00 H +HETATM 3037 O HOH A1013 28.814 27.065 19.350 1.00 0.00 O +HETATM 3038 H HOH A1013 28.607 26.220 19.748 1.00 0.00 H +HETATM 3039 H HOH A1013 28.629 26.945 18.419 1.00 0.00 H +HETATM 3040 O HOH A1014 28.688 24.313 20.348 1.00 0.00 O +HETATM 3041 H HOH A1014 29.518 24.295 20.826 1.00 0.00 H +HETATM 3042 H HOH A1014 28.798 23.671 19.647 1.00 0.00 H +HETATM 3043 O HOH A1015 12.706 7.219 10.811 1.00 0.00 O +HETATM 3044 H HOH A1015 11.938 7.176 10.242 1.00 0.00 H +HETATM 3045 H HOH A1015 12.531 7.957 11.395 1.00 0.00 H +HETATM 3046 O HOH A1016 10.598 7.534 8.801 1.00 0.00 O +HETATM 3047 H HOH A1016 11.140 7.478 8.013 1.00 0.00 H +HETATM 3048 H HOH A1016 10.242 8.422 8.788 1.00 0.00 H +HETATM 3049 O HOH A1017 16.815 11.831 19.519 1.00 0.00 O +HETATM 3050 H HOH A1017 17.589 12.315 19.231 1.00 0.00 H +HETATM 3051 H HOH A1017 16.700 12.084 20.435 1.00 0.00 H +HETATM 3052 O HOH A1018 19.474 12.909 18.927 1.00 0.00 O +HETATM 3053 H HOH A1018 19.866 12.124 18.541 1.00 0.00 H +HETATM 3054 H HOH A1018 19.983 13.068 19.721 1.00 0.00 H +END diff --git a/examples/md_ipi/driver.py b/examples/md_ipi/driver.py new file mode 100644 index 000000000..55ad1d496 --- /dev/null +++ b/examples/md_ipi/driver.py @@ -0,0 +1,275 @@ +""" +--------------------------------------------------------------------- +|I-PI socket client. +| +|Version: 0.1 +|Program Language: Python 3.6 +|Developer: Xinyan Wang +|Homepage:https://github.com/WangXinyan940/i-pi-driver +| +|Receive coordinate and send force back to i-PI server using socket. +|Read http://ipi-code.org/assets/pdf/manual.pdf for details. +--------------------------------------------------------------------- +""" +import os +import socket +import struct +import numpy as np +import sys + +# CONSTANTS +BOHR = 5.291772108e-11 # Bohr -> m +ANGSTROM = 1e-10 # angstrom -> m +AMU = 1.660539040e-27 # amu -> kg +FEMTO = 1e-15 +PICO = 1e-12 +EH = 4.35974417e-18 # Hartrees -> J +EV = 1.6021766209e-19 # eV -> J +H = 6.626069934e-34 # Planck const +KB = 1.38064852e-23 # Boltzmann const +MOLE = 6.02214129e23 +KJ = 1000.0 +KCAL = 4184.0 +# HEADERS +STATUS = b"STATUS " +NEEDINIT = b"NEEDINIT " +READY = b"READY " +HAVEDATA = b"HAVEDATA " +FORCEREADY = b"FORCEREADY " +# BYTES +INT = 4 +FLOAT = 8 + + +class ExitSignal(BaseException): + pass + + +class TimeOutSignal(BaseException): + pass + +class BaseDriver(object): + """ + Base class of Socket driver. + """ + + def __init__(self, port, addr="127.0.0.1", socket_type='inet'): + if socket_type == 'inet': + self.socket = socket.socket(socket.AF_INET, socket.SOCK_STREAM) + elif socket_type == 'unix': + self.socket = socket.socket(socket.AF_UNIX, socket.SOCK_STREAM) + else: + sys.exit('Unknown socket type:', socket_type) + self.socket_type = socket_type + self.socket.settimeout(1000) + try: + if socket_type == 'inet': + self.socket.connect((addr, port)) + elif socket_type == 'unix': + print('/tmp/ipi_'+addr) + self.socket.connect('/tmp/ipi_'+addr) + else: + sys.exit('Unknown socket type:', socket_type) + self.socket.settimeout(None) + except socket.timeout as e: + raise TimeOutSignal("Time out, quit.") + self.ifInit = False + self.ifForce = False + self.cell = None + self.inverse = None + self.crd = None + self.energy = None + self.force = None + self.extra = b"" + self.nbead = -1 + self.natom = -1 + + # cell interface added by Kuang + def grad(self, crd, cell): + """ + Calculate gradient. + Need to be rewritten in inheritance. + """ + return None, None + + def update(self, text): + """ + Update system message from INIT motion. + Need to be rewritten in inheritance. + Mostly we don't need it. + """ + pass + + def init(self): + """ + Deal with message from INIT motion. + """ + self.nbead = np.frombuffer( + self.socket.recv(INT * 1), dtype=np.int32)[0] + offset = np.frombuffer(self.socket.recv(INT * 1), dtype=np.int32)[0] + self.update(self.socket.recv(offset)) + self.ifInit = True + + def status(self): + """ + Reply STATUS. + """ + if self.ifInit and not self.ifForce: + self.socket.send(READY) + elif self.ifForce: + self.socket.send(HAVEDATA) + else: + self.socket.send(NEEDINIT) + + def posdata(self): + """ + Read position data. + """ + self.cell = np.frombuffer(self.socket.recv( + FLOAT * 9), dtype=np.float64) * BOHR + self.inverse = np.frombuffer(self.socket.recv( + FLOAT * 9), dtype=np.float64) / BOHR + self.natom = np.frombuffer( + self.socket.recv(INT * 1), dtype=np.int32)[0] + if (self.socket_type == 'unix'): + crd = np.frombuffer(self.socket.recv(FLOAT * 3 * self.natom, socket.MSG_WAITALL), dtype=np.float64) + else: + crd = np.frombuffer(self.socket.recv(FLOAT * 3 * self.natom), dtype=np.float64) + self.crd = crd.reshape((self.natom, 3)) * BOHR + # added by Kuang + self.cell = self.cell.reshape((3, 3)).T + self.inverse = self.inverse.reshape((3, 3)).T + energy, force = self.grad(self.crd, self.cell) + self.energy = energy + self.force = - force + self.ifForce = True + + def getforce(self): + """ + Reply GETFORCE. + """ + self.socket.send(FORCEREADY) + self.socket.send(struct.pack("d", self.energy / EH)) + self.socket.send(struct.pack("i", self.natom)) + for f in self.force.ravel(): + self.socket.send(struct.pack("d", f / (EH / BOHR)) + ) # Force unit: xx + virial = np.diag((self.force * self.crd).sum(axis=0)).ravel() / EH + for v in virial: + self.socket.send(struct.pack("d", v)) + extra = self.extra if len(self.extra) > 0 else b" " + lextra = len(extra) + self.socket.send(struct.pack("i", lextra)) + self.socket.send(extra) + self.ifForce = False + + def exit(self): + """ + Exit. + """ + self.socket.close() + raise ExitSignal() + + def parse(self): + """ + Reply the request from server. + """ + try: + self.socket.settimeout(1000) + header = self.socket.recv(12).strip() + self.socket.settimeout(None) + except socket.timeout as e: + raise TimeOutSignal("Time out, quit.") + if len(header) < 2: + raise TimeOutSignal() + if header == b"STATUS": + self.status() + elif header == b"INIT": + self.init() + elif header == b"POSDATA": + self.posdata() + elif header == b"GETFORCE": + self.getforce() + elif header == b"EXIT": + self.exit() + + +class HarmonicDriver(BaseDriver): + """ + Driver for ideal gas molecule with harmonic potential. + Just for test. + """ + + def __init__(self, port, addr, k): + BaseDriver.__init__(self, port, addr, 'inet') + self.kconst = k * (KJ / MOLE) + + def grad(self, crd, cell): + r = (crd ** 2).sum(axis=1) + energy = (self.kconst * r ** 2).sum() + grad = 2 * self.kconst * crd / r.reshape((-1, 1)) + return energy, grad + + +class GaussDriver(BaseDriver): + """ + Driver for QM calculation with Gaussian. + """ + + def __init__(self, port, addr, template, atoms, path="g09"): + BaseDriver.__init__(self, port, addr, 'inet') + with open(template, "r") as f: + text = f.readlines() + self.template = text + self.atoms = atoms + self.gau = path + + def gengjf(self, crd): + """ + Generate .gjf file. + """ + with open("tmp.gjf", "w") as f: + for line in self.template: + if "[coord]" in line: + for i in range(len(self.atoms)): + f.write("%s %16.8f %16.8f %16.8f\n" % + (self.atoms[i], crd[i, 0], crd[i, 1], crd[i, 2])) + else: + f.write(line) + + def readlog(self): + """ + Get energy and force from .log file. + """ + with open("tmp.log", "r") as f: + text = f.readlines() + natoms = len(self.atoms) + ener = [i for i in text if "SCF Done:" in i] + if len(ener) != 0: + ener = ener[-1] + ener = np.float64(ener.split()[4]) + else: + ener = np.float64( + [i for i in text if "Energy=" in i][-1].split()[1]) + for ni, li in enumerate(text): + if "Forces (Hartrees/Bohr)" in li: + break + forces = text[ni + 3:ni + 3 + natoms] + forces = [i.strip().split()[-3:] for i in forces] + forces = [[np.float64(i[0]), np.float64(i[1]), np.float64(i[2])] + for i in forces] + return ener, - np.array(forces) + + def grad(self, crd, cell): + self.gengjf(crd / ANGSTROM) + os.system("%s tmp.gjf" % self.gau) + energy, grad = self.readlog() + energy = energy * EH + grad = grad * (EH / BOHR) + return energy, grad + + +if __name__ == '__main__': + driver = HarmonicDriver(31415, "127.0.0.1", 100.0) + while True: + driver.parse() diff --git a/examples/md_ipi/forcefield.xml b/examples/md_ipi/forcefield.xml new file mode 100644 index 000000000..80d68f922 --- /dev/null +++ b/examples/md_ipi/forcefield.xml @@ -0,0 +1,40 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/examples/md_ipi/input.xml b/examples/md_ipi/input.xml new file mode 100644 index 000000000..82f60aebd --- /dev/null +++ b/examples/md_ipi/input.xml @@ -0,0 +1,38 @@ + + + [ step, time{picosecond}, temperature{kelvin}, potential{kiloj/mol} ] + positions{angstrom} + + + 200000 + + 12345 + + +
unix_dmff
+ + +
unix_eann
+ + + + density_0.03338_init.pdb + 295 + + + + + + + + 0.50 + + 1000 + + + + + 295 + + + diff --git a/examples/md_ipi/intra.py b/examples/md_ipi/intra.py new file mode 100755 index 000000000..6d5f1fc8d --- /dev/null +++ b/examples/md_ipi/intra.py @@ -0,0 +1,533 @@ +import sys +import numpy as np +import jax.numpy as jnp +from jax import grad, value_and_grad +from dmff.settings import DO_JIT +from dmff.utils import jit_condition +from dmff.admp.spatial import v_pbc_shift +from dmff.admp.pme import ADMPPmeForce +from dmff.admp.parser import * +from jax import vmap +import time +#from admp.multipole import convert_cart2harm +#from jax_md import partition, space + +#const +f5z = 0.999677885 +fbasis = 0.15860145369897 +fcore = -1.6351695982132 +frest = 1.0 +reoh = 0.958649; +thetae = 104.3475; +b1 = 2.0; +roh = 0.9519607159623009; +alphaoh = 2.587949757553683; +deohA = 42290.92019288289; +phh1A = 16.94879431193463; +phh2 = 12.66426998162947; + +c5zA = jnp.array([4.2278462684916e+04, 4.5859382909906e-02, 9.4804986183058e+03, + 7.5485566680955e+02, 1.9865052511496e+03, 4.3768071560862e+02, + 1.4466054104131e+03, 1.3591924557890e+02,-1.4299027252645e+03, + 6.6966329416373e+02, 3.8065088734195e+03,-5.0582552618154e+02, + -3.2067534385604e+03, 6.9673382568135e+02, 1.6789085874578e+03, + -3.5387509130093e+03,-1.2902326455736e+04,-6.4271125232353e+03, + -6.9346876863641e+03,-4.9765266152649e+02,-3.4380943579627e+03, + 3.9925274973255e+03,-1.2703668547457e+04,-1.5831591056092e+04, + 2.9431777405339e+04, 2.5071411925779e+04,-4.8518811956397e+04, + -1.4430705306580e+04, 2.5844109323395e+04,-2.3371683301770e+03, + 1.2333872678202e+04, 6.6525207018832e+03,-2.0884209672231e+03, + -6.3008463062877e+03, 4.2548148298119e+04, 2.1561445953347e+04, + -1.5517277060400e+05, 2.9277086555691e+04, 2.6154026873478e+05, + -1.3093666159230e+05,-1.6260425387088e+05, 1.2311652217133e+05, + -5.1764697159603e+04, 2.5287599662992e+03, 3.0114701659513e+04, + -2.0580084492150e+03, 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0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00]) + +ccore = jnp.array([2.4332191647159e-02,-2.9749090113656e+01, 1.8638980892831e+01, + -6.1272361746520e+00, 2.1567487597605e+00,-1.5552044084945e+01, + 8.9752150543954e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 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0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00]) + +crest = jnp.array([ 0.0000000000000e+00,-4.7430930170000e+00,-1.4422132560000e+01, + -1.8061146510000e+01, 7.5186735000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + -2.7962099800000e+02, 1.7616414260000e+01,-9.9741392630000e+01, + 7.1402447000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00,-7.8571336480000e+01, + 5.2434353250000e+01, 7.7696745000000e+01, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 1.7799123760000e+02, 1.4564532380000e+02, 2.2347226000000e+02, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00,-4.3823284100000e+02,-7.2846553000000e+02, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00,-2.6752313750000e+02, 3.6170310000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 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0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00, 0.0000000000000e+00, + 0.0000000000000e+00, 0.0000000000000e+00]) + +idx1 = jnp.array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, + 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, + 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, + 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 4, 4, 4, 4, 4, 4, 4, 4, + 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, + 6, 6, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, + 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 5, 5, + 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, + 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, + 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 9, 9, + 9, 9, 9, 9, 9]) + +idx2 = jnp.array([1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 3, + 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, + 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 3, 3, 3, 3, 3, 3, 3, 3, + 3, 3, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, + 1, 1, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, + 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 4, 4, + 4, 4, 4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2, + 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 5, 5, 5, 5, 5, 5, 5, 4, 4, 4, + 4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2, 2, 1, 1, + 1, 1, 1, 1, 1]) + +idx3 = jnp.array([1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,12,13,14,15, 1, 2, 3, 4, 5, + 6, 7, 8, 9,10,11,12,13,14, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11, + 12,13, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,12,13, 1, 2, 3, 4, 5, + 6, 7, 8, 9,10,11,12, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,12, 1, + 2, 3, 4, 5, 6, 7, 8, 9,10,11, 1, 2, 3, 4, 5, 6, 7, 8, 9,10, + 11, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11, 1, 2, 3, 4, 5, 6, 7, 8, + 9,10, 1, 2, 3, 4, 5, 6, 7, 8, 9,10, 1, 2, 3, 4, 5, 6, 7, 8, + 9,10, 1, 2, 3, 4, 5, 6, 7, 8, 9, 1, 2, 3, 4, 5, 6, 7, 8, 9, + 1, 2, 3, 4, 5, 6, 7, 8, 9, 1, 2, 3, 4, 5, 6, 7, 8, 9, 1, 2, + 3, 4, 5, 6, 7, 8, 1, 2, 3, 4, 5, 6, 7, 8, 1, 2, 3, 4, 5, 6, + 7, 8, 1, 2, 3, 4, 5, 6, 7, 8, 1, 2, 3, 4, 5, 6, 7, 1, 2, 3, + 4, 5, 6, 7, 1, 2, 3, 4, 5, 6, 7, 1, 2, 3, 4, 5, 6, 7, 1, 2, + 3, 4, 5, 6, 7]) + +matrix1 = np.zeros((245,16)) +matrix2 = np.zeros((245,16)) +matrix3 = np.zeros((245,16)) +for i in range(245): + a = int(idx1[i]) + b = int(idx2[i]) + c = int(idx3[i]) + list1 = np.zeros(16) + list2 = np.zeros(16) + list3 = np.zeros(16) + list1[a] = 1 + list2[b] = 1 + list3[c] = 1 + matrix1[i] = list1 + matrix2[i] = list2 + matrix3[i] = list3 + +c5z = jnp.zeros(245) +for i in range(245): + c5z = c5z.at[i].set(f5z*c5zA[i] + fbasis*cbasis[i]+ fcore*ccore[i] + frest*crest[i]) +deoh = f5z*deohA +phh1 = f5z*phh1A*jnp.exp(phh2) +costhe = -0.24780227221366464506 + +Eh_J = 4.35974434e-18 +Na = 6.02214129e+23 +kcal_J = 4184.0 +c0 = 299792458.0 +h_Js = 6.62606957e-34 +cal2joule = 4.184 +Eh_kcalmol = Eh_J*Na/kcal_J +Eh_cm1 = 1.0e-2*Eh_J/(c0*h_Js) +cm1_kcalmol = Eh_kcalmol/Eh_cm1 + + +## compute intra +def onebodyenergy(positions, box): + box_inv = jnp.linalg.inv(box) + O = positions[::3] + H1 = positions[1::3] + H2 = positions[2::3] + ROH1 = H1 - O + ROH2 = H2 - O + RHH = H1 - H2 + ROH1 = v_pbc_shift(ROH1, box, box_inv) + ROH2 = v_pbc_shift(ROH2, box, box_inv) + RHH = v_pbc_shift(RHH, box, box_inv) + dROH1 = jnp.linalg.norm(ROH1, axis=1) + dROH2 = jnp.linalg.norm(ROH2, axis=1) + dRHH = jnp.linalg.norm(RHH, axis=1) + costh = jnp.sum(ROH1 * ROH2, axis=1) / (dROH1 * dROH2) + exp1 = jnp.exp(-alphaoh*(dROH1 - roh)) + exp2 = jnp.exp(-alphaoh*(dROH2 - roh)) + Va = deoh*(exp1*(exp1 - 2.0) + exp2*(exp2 - 2.0)) + Vb = phh1*jnp.exp(-phh2*dRHH) + x1 = (dROH1 - reoh)/reoh + x2 = (dROH2 - reoh)/reoh + x3 = costh - costhe + efac = jnp.exp(-b1*(dROH1 - reoh)**2 + (dROH2 - reoh)**2) + energy = jnp.sum(onebody_kernel(x1, x2, x3, Va, Vb, efac)) + return energy + + + +@vmap +@jit_condition(static_argnums={}) +def onebody_kernel(x1, x2, x3, Va, Vb, efac): + a = jnp.arange(-1,15) + a = a.at[0].set(0) + const = jnp.array([0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]) + CONST = jnp.array([const,const,const]) + #list1 = jnp.array([x1**i for i in range(-1, 15)]) + #list2 = jnp.array([x2**i for i in range(-1, 15)]) + #list3 = jnp.array([x3**i for i in range(-1, 15)]) + list1 = jnp.array([x1**i for i in a]) + list2 = jnp.array([x2**i for i in a]) + list3 = jnp.array([x3**i for i in a]) + fmat = jnp.array([list1, list2, list3]) + fmat *= CONST + F1 = jnp.sum(fmat[0].T * matrix1, axis=1) # fmat[0][inI] 1*245 + F2 = jnp.sum(fmat[1].T * matrix2, axis=1) #fmat[1][inJ] 1*245 + F3 = jnp.sum(fmat[0].T * matrix2, axis=1) #fmat[0][inJ] 1*245 + F4 = jnp.sum(fmat[1].T * matrix1, axis=1) #fmat[1][inI] 1*245 + F5 = jnp.sum(fmat[2].T * matrix3, axis=1) #fmat[2][inK] 1*245 + total = c5z * (F1*F2 + F3*F4)* F5 + sum0 = jnp.sum(total[1:245]) + Vc = 2*c5z[0] + efac*sum0 + e1 = Va + Vb + Vc + e1 += 0.44739574026257 + e1 *= cm1_kcalmol + e1 *= cal2joule # conver cal 2 j + return e1 + + +def validation(pdb): + xml = 'pol.xml' + pdbinfo = read_pdb(pdb) + serials = pdbinfo['serials'] + names = pdbinfo['names'] + resNames = pdbinfo['resNames'] + resSeqs = pdbinfo['resSeqs'] + positions = pdbinfo['positions'] + box = pdbinfo['box'] # a, b, c, α, β, γ + charges = pdbinfo['charges'] + positions = jnp.asarray(positions) + lx, ly, lz, _, _, _ = box + box = jnp.eye(3)*jnp.array([lx, ly, lz]) + + mScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) + pScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) + dScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) + + rc = 4 # in Angstrom + ethresh = 1e-4 + + n_atoms = len(serials) + + # compute intra + + + + ene = onebodyenergy(positions, box) + print(ene) + return + + +# below is the validation code +if __name__ == '__main__': + validation(sys.argv[1]) + + diff --git a/examples/md_ipi/model6.py b/examples/md_ipi/model6.py new file mode 100755 index 000000000..d7dacdaf4 --- /dev/null +++ b/examples/md_ipi/model6.py @@ -0,0 +1,162 @@ +#!/usr/bin/env python +import sys +import numpy as np +import jax.numpy as jnp +from jax_md import partition, space +from dmff.utils import jit_condition +from dmff.admp.multipole import convert_cart2harm +from dmff.admp.pme import ADMPPmeForce +from dmff.admp.parser import * +from dmff.admp.disp_pme import ADMPDispPmeForce +from dmff.admp.pairwise import generate_pairwise_interaction, TT_damping_qq_c6_kernel +from intra import onebodyenergy +from jax import grad, value_and_grad +import time +from dmff.admp.spatial import v_pbc_shift +import linecache +from dmff.settings import DO_JIT +from jax import grad, value_and_grad, vmap, jit +def get_line_context(file_path, line_number): + return linecache.getline(file_path,line_number).strip() + +def gen_trim_val_0(thresh): + ''' + Trim the value at zero point to avoid singularity + ''' + def trim_val_0(x): + return jnp.piecewise(x, [x=thresh], [lambda x: jnp.array(thresh), lambda x: x]) + if DO_JIT: + return jit(trim_val_0) + else: + return trim_val_0 + +trim_val_0 = gen_trim_val_0(1e-8) + +@jit_condition(static_argnums=()) +def compute_leading_terms(positions,box): + n_atoms = len(positions) + c0 = jnp.zeros(n_atoms) + c6_list = jnp.zeros(n_atoms) + box_inv = jnp.linalg.inv(box) + O = positions[::3] + H1 = positions[1::3] + H2 = positions[2::3] + ROH1 = H1 - O + ROH2 = H2 - O + ROH1 = v_pbc_shift(ROH1, box, box_inv) + ROH2 = v_pbc_shift(ROH2, box, box_inv) + dROH1 = jnp.linalg.norm(ROH1, axis=1) + dROH2 = jnp.linalg.norm(ROH2, axis=1) + costh = jnp.sum(ROH1 * ROH2, axis=1) / (dROH1 * dROH2) + angle = jnp.arccos(costh)*180/jnp.pi + dipole1 = -0.016858755+0.002287251*angle + 0.239667591*dROH1 + (-0.070483437)*dROH2 + charge_H1 = dipole1/dROH1 + dipole2 = -0.016858755+0.002287251*angle + 0.239667591*dROH2 + (-0.070483437)*dROH1 + charge_H2 = dipole2/dROH2 + charge_O = -(charge_H1 + charge_H2) + C6_H1 = (-2.36066199 + (-0.007049238)*angle + 1.949429648*dROH1+ 2.097120784*dROH2) * 0.529**6 * 2625.5 + C6_H2 = (-2.36066199 + (-0.007049238)*angle + 1.949429648*dROH2+ 2.097120784*dROH1) * 0.529**6 * 2625.5 + C6_O = (-8.641301261 + 0.093247893*angle + 11.90395358*(dROH1+ dROH2)) * 0.529**6 * 2625.5 + C6_H1 = trim_val_0(C6_H1) + C6_H2 = trim_val_0(C6_H2) + c0 = c0.at[::3].set(charge_O) + c0 = c0.at[1::3].set(charge_H1) + c0 = c0.at[2::3].set(charge_H2) + c6_list = c6_list.at[::3].set(jnp.sqrt(C6_O)) + c6_list = c6_list.at[1::3].set(jnp.sqrt(C6_H1)) + c6_list = c6_list.at[2::3].set(jnp.sqrt(C6_H2)) + return c0, c6_list + +def read_input_info(pdb,xml): + pdbinfo = read_pdb(pdb) + serials = pdbinfo['serials'] + names = pdbinfo['names'] + resNames = pdbinfo['resNames'] + resSeqs = pdbinfo['resSeqs'] + positions = pdbinfo['positions'] + box = pdbinfo['box'] # a, b, c, α, β, γ + charges = pdbinfo['charges'] + positions = jnp.asarray(positions) + lx, ly, lz, _, _, _ = box + box = jnp.eye(3)*jnp.array([lx, ly, lz]) + + + + n_atoms = len(serials) + + atomTemplate, residueTemplate = read_xml(xml) + atomDicts, residueDicts = init_residues(serials, names, resNames, resSeqs, positions, charges, atomTemplate, residueTemplate) + + Q = np.vstack( + [(atom.c0, atom.dX*10, atom.dY*10, atom.dZ*10, atom.qXX*300, atom.qYY*300, atom.qZZ*300, atom.qXY*300, atom.qXZ*300, atom.qYZ*300) for atom in atomDicts.values()] + ) + Q = jnp.array(Q) + Q_local = convert_cart2harm(Q, 2) + axis_type = np.array( + [atom.axisType for atom in atomDicts.values()] + ) + axis_indices = np.vstack( + [atom.axis_indices for atom in atomDicts.values()] + ) + covalent_map = assemble_covalent(residueDicts, n_atoms) + ## ind paras + pol = np.vstack( + [(atom.polarizabilityXX, atom.polarizabilityYY, atom.polarizabilityZZ) for atom in atomDicts.values()] + ) + pol = jnp.array(pol.astype(np.float32)) + pol = 1000*jnp.mean(pol,axis=1) + + tholes = np.vstack( + [atom.thole for atom in atomDicts.values()] + ) + tholes = jnp.array(tholes.astype(np.float32)) + tholes = jnp.mean(tholes,axis=1) + + # construct the C list + c_list = np.zeros((3, n_atoms)) + a_list = np.zeros(n_atoms) + q_list = np.zeros(n_atoms) + b_list = np.zeros(n_atoms) + nmol=int(n_atoms/3) + for i in range(nmol): + a = i*3 + b = i*3+1 + c = i*3+2 + # dispersion coeff + c_list[0][a]=37.19677405 + c_list[0][b]=7.6111103 + c_list[0][c]=7.6111103 + c_list[1][a]=85.26810658 + c_list[1][b]=11.90220148 + c_list[1][c]=11.90220148 + c_list[2][a]=134.44874488 + c_list[2][b]=15.05074749 + c_list[2][c]=15.05074749 + # q + q_list[a] = -0.741706 + q_list[b] = 0.370853 + q_list[c] = 0.370853 + # b, Bohr^-1 + b_list[a] = 2.00095977 + b_list[b] = 1.999519942 + b_list[c] = 1.999519942 + # a, Hartree + a_list[a] = 184.99965 + a_list[b] = 0.1324176 + a_list[c] = 0.1324176 + c_list = jnp.array(c_list.T) + return positions, Q_local, axis_type, axis_indices, box, covalent_map, pol, tholes, c_list, q_list, a_list, b_list + +def admp_calculator(positions, Q_local, axis_type, axis_indices, box, covalent_map, pol, tholes, c_list, q_list, a_list, b_list, pairs): + c0, c6_list = compute_leading_terms(positions, box) + Q_local = Q_local.at[:,0].set(c0) + c_list = c_list.at[:,0].set(c6_list) + q_list = c0 + + E1 = pme_force.get_energy(positions, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales) + E2 = disp_pme_force.get_energy(positions, box, pairs, c_list, mScales) + E3 = TT_damping_qq_c6(positions, box, pairs, mScales, a_list, b_list, q_list, c6_list) + E4 = onebodyenergy(positions, box) + + return E1 - E2 + E3 + E4 + diff --git a/examples/md_ipi/para/W_H1 b/examples/md_ipi/para/W_H1 new file mode 100644 index 000000000..850aa1354 --- /dev/null +++ b/examples/md_ipi/para/W_H1 @@ -0,0 +1,1190 @@ + 36 - 20 - 20 - 1 +rmse= 0.2827meV + -4.789981912896093E-003 + 2.601712817495401E-002 + 7.177088672753588E-002 + 0.319231933087959 + -0.244468129629307 + -0.138893084071211 + 0.148967447574468 + 0.425063263026260 + 0.218213303432323 + -0.126508907601690 + 3.955085427073645E-003 + 2.382527756919179E-002 + 0.277241811165214 + -0.262331648308007 + 0.291417794546004 + -7.465529512094154E-002 + 0.303048954139777 + -0.108004607393247 + -0.277594785593067 + 0.215709497417771 + -0.280688968556576 + 0.392842656836281 + -0.144209148304637 + -3.072156610542471E-002 + 8.366858359921139E-002 + -3.081317813895384E-002 + -6.463281553725382E-002 + 0.482328290627450 + -0.126037204382704 + 0.270552559658846 + 6.969163681461361E-002 + -0.363344903906448 + 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O T + H T + H T + O T + H T + H T + O T + H T + H T + O T + H T + H T + O T + H T + H T + O T + H T + H T + O T + H T + H T + O T + H T + H T + O T + H T + H T + O T + H T + H T + O T + H T + H T + O T + H T + H T + O T + H T + H T diff --git a/examples/md_ipi/para/cell b/examples/md_ipi/para/cell new file mode 100644 index 000000000..46598491b --- /dev/null +++ b/examples/md_ipi/para/cell @@ -0,0 +1,3 @@ + 31.24000000 0.00000000 0.00000000 + 0.00000000 31.24000000 0.00000000 + 0.00000000 0.00000000 31.24000000 diff --git a/examples/md_ipi/para/input b/examples/md_ipi/para/input new file mode 100644 index 000000000..7274c3531 --- /dev/null +++ b/examples/md_ipi/para/input @@ -0,0 +1,26 @@ + 0 # start_force table for the fit with force(1) or without force(0) + 1 # start_wb + 0 # start_init + 0 # table_coor + 1 # table_grid + 1d-10 # biase_rmse + 2 # maxnumtype + 3054 3054 # maxnumatom maxneff + 1 # nsurf + 2 # ipsin + 11 # maxnwave + 11 11 # nwave + 100 100 # maximal number of neighbours, maximal number of atoms in one cell list + 3 # ncycle + 500 # nloop + 1 # nbatch + 1 1 # numpoint maxnpoint + 1 # maxtpoint + 1d0 0 # perindex force_perindex + 4d0 4d0 # rc for each element + 60 # mnl max number of the Embeeding NN + 2 # mnhid max number of the hidden layer of the Embeeding NN + 1 # nkpoint + 1 # outputneuron + 'H' 2 20 20 0.2 # atomtype name of element and the structure of the embedding NN alpha*dier_rs**2 dier_rs + 'O' 2 20 20 0.2 # atomtype name of element and the structure of the embedding NN diff --git a/examples/md_ipi/para/weight_wave_H b/examples/md_ipi/para/weight_wave_H new file mode 100644 index 000000000..b0be02f37 --- /dev/null +++ b/examples/md_ipi/para/weight_wave_H @@ -0,0 +1,72 @@ + 0.268745723023897343E+01 + 0.346785370979636731E+01 + 0.247933658845809735E+01 + 0.148983279300687932E+01 + 0.127608964262942171E+01 + 0.171253317101807134E+01 + 0.977893233364220293E+00 + 0.175650695818883174E+01 +-0.106682985333046806E+00 + 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0.130991461220170784E+02 + 0.145814162105344902E+02 +-0.163733841800362478E+01 + 0.946648615428787821E+01 + 0.277558638137230540E+01 + 0.349352209010203518E+01 + 0.786874989594567253E+00 + 0.156460467502135936E+01 +-0.505857501430637568E+00 + 0.111133032879575455E+01 + 0.144468702986511877E+00 + 0.804309273259493529E+00 + 0.246399400447218947E+00 + 0.582128353277434840E+00 + 0.558321960234286929E+00 + 0.177618713180556193E+00 + 0.581222379481640017E+00 + 0.526575570794575842E+00 + 0.489951960994374547E+00 + 0.122749650843548674E+01 + 0.369746646979077331E+00 + 0.164271266224372892E+01 +-0.103483962644644834E+01 + 0.351283053380538313E+01 + 0.983937879101886570E+00 + 0.871526190469304041E+01 diff --git a/examples/md_ipi/para/weight_wave_O b/examples/md_ipi/para/weight_wave_O new file mode 100644 index 000000000..a12fecc79 --- /dev/null +++ b/examples/md_ipi/para/weight_wave_O @@ -0,0 +1,72 @@ + 0.222345445770802685E+01 + 0.156308333779574071E+01 + 0.754441038029417532E+00 + 0.796359511831995714E+00 + 0.105636248365230245E+01 + 0.570950209743948278E+00 + 0.788383065551391926E+00 + 0.470502823988746322E+00 + 0.772329211464796717E+00 + 0.706011401382065196E+00 + 0.134807994004383125E+01 + 0.785362371276623894E-01 + 0.136191428191611386E+01 + 0.979668246847675395E+00 + 0.147286667709049679E+01 + 0.312220604726999262E+01 + 0.372145420050234588E+01 + 0.185012470220662961E+01 + 0.132859077148191318E+01 + 0.836069311320833286E+01 + 0.586839971157956963E+01 + 0.165751397756295091E+02 + 0.241203464760517790E+02 + 0.310341317943439812E+02 + 0.439235576584590515E+01 + 0.302969951916915337E+01 + 0.244799858819261962E+01 + 0.151641492963923374E+01 + 0.176650003210412287E+01 + 0.974321755001113066E+00 + 0.147486547557896319E+01 + 0.922974739635146868E+00 + 0.141363497138487593E+01 + 0.215486756449232042E+00 + 0.761526305701841988E+00 + 0.337099721262304053E+01 + 0.783741537286614109E+00 + 0.252835624054600983E+01 + 0.173079432016281798E+01 + 0.850910930696118673E+00 +-0.881788634407718597E-01 + 0.395978084112362083E+01 +-0.916426356014349852E-01 + 0.618890782188073896E+01 +-0.610940206143396405E-01 + 0.996226576904776628E+01 + 0.113887564645919159E+02 + 0.171546896838605818E+02 + 0.641923597639249444E+01 + 0.347180453303719760E+01 + 0.252095468486820407E+01 + 0.162294608423319087E+01 + 0.142834977411759678E+01 + 0.558314876952388794E+00 + 0.203555107010700148E+00 + 0.286535535979979450E+01 + 0.883884864275258808E+00 +-0.263334321152255690E+00 + 0.444260914209753888E+00 + 0.131086565197015581E+01 + 0.269445083828697696E+00 + 0.120359429227189363E+01 + 0.335292385026269457E+00 + 0.120946990789622721E+01 + 0.272872107835972266E+00 + 0.147167072035011337E+01 + 0.806675037395644723E+00 + 0.189244211922381500E+01 + 0.208405012441366200E+01 + 0.217250752171633854E+01 + 0.241498839409374089E+01 + 0.892085302835749161E+01 diff --git a/examples/md_ipi/residues.xml b/examples/md_ipi/residues.xml new file mode 100644 index 000000000..3d4f36fb8 --- /dev/null +++ b/examples/md_ipi/residues.xml @@ -0,0 +1,6 @@ + + + + + + diff --git a/examples/md_ipi/run_EANN.sh b/examples/md_ipi/run_EANN.sh new file mode 100644 index 000000000..99d985c93 --- /dev/null +++ b/examples/md_ipi/run_EANN.sh @@ -0,0 +1,19 @@ +#!/bin/bash + +export OMP_NUM_THREADS=8 +export OMP_STACKSIZE=2000000 +export MODULEPATH=$MODULEPATH:/share/home/kuangy/modulefiles/ +module load Anaconda/anaconda3/2019.10 +module load compiler/intel/ips2018/u1 +module load mkl/intel/ips2018/u1 +module load EANN/2.0 + +source activate EANN + +addr=unix_eann +port=1257 +socktype=unix + +python3 client_EANN.py $addr $port $socktype > logEANN + +conda deactivate diff --git a/examples/md_ipi/run_client_dmff.sh b/examples/md_ipi/run_client_dmff.sh new file mode 100755 index 000000000..cb751f5f2 --- /dev/null +++ b/examples/md_ipi/run_client_dmff.sh @@ -0,0 +1,17 @@ +#!/bin/bash +# create the right environment to run client: note client runs in python3 +# while i-pi server runs in python2 + +#module load gcc/8.3.0 +module load fftw/3.3.8/single-threads +module load compiler/intel/ips2018/u1 +module load mkl/intel/ips2018/u1 +module load cuda/11.4 + +export OMP_NUM_THREADS=1 + +addr=unix_dmff +port=1234 +socktype=unix + +python ./client_dmff.py density_0.03338.pdb forcefield.xml residues.xml $addr $port $socktype diff --git a/examples/md_ipi/run_server.sh b/examples/md_ipi/run_server.sh new file mode 100755 index 000000000..9098df09b --- /dev/null +++ b/examples/md_ipi/run_server.sh @@ -0,0 +1,7 @@ +#!/bin/bash +export OMP_NUM_THREADS=1 + +cat input.xml | sed -e "s/
\([a-zA-Z_]\+\)/
\1_${SLURM_JOB_ID}/" > .tmp.xml +#i-pi simulation.restart >& logfile & +i-pi .tmp.xml >& logfile & +wait From 6dcf2eab431779de47c20212efd343c14c66cf1f Mon Sep 17 00:00:00 2001 From: crone <2223469329@qq.com> Date: Thu, 29 Sep 2022 15:33:20 +0800 Subject: [PATCH 43/90] modified md_ipi --- examples/md_ipi/.tmp.xml | 6 +- examples/md_ipi/client_EANN.py | 6 +- examples/md_ipi/client_dmff.py | 2 - examples/md_ipi/input.xml | 4 +- examples/md_ipi/intra.py | 6 -- examples/md_ipi/model6.py | 103 +-------------------------------- 6 files changed, 9 insertions(+), 118 deletions(-) diff --git a/examples/md_ipi/.tmp.xml b/examples/md_ipi/.tmp.xml index 416b41cd1..1ae6957a3 100644 --- a/examples/md_ipi/.tmp.xml +++ b/examples/md_ipi/.tmp.xml @@ -4,15 +4,15 @@ positions{angstrom} - 100 + 200000 12345 -
unix_dmff_442068
+
unix_dmff_444801
-
unix_eann_442068
+
unix_eann_444801
diff --git a/examples/md_ipi/client_EANN.py b/examples/md_ipi/client_EANN.py index 4c44ee2c0..caae2b00e 100644 --- a/examples/md_ipi/client_EANN.py +++ b/examples/md_ipi/client_EANN.py @@ -7,7 +7,7 @@ #import time -class OpenmmDriver(driver.BaseDriver): +class EANNDriver(driver.BaseDriver): def __init__(self, addr, port, socktype): addr = addr + '_%s'%os.environ['SLURM_JOB_ID'] @@ -43,8 +43,8 @@ def grad(self, crd, cell): # receive SI input, return SI values addr = sys.argv[1] port = int(sys.argv[2]) socktype = sys.argv[3] - driver_openmm = OpenmmDriver(addr, port, socktype) + driver_eann = EANNDriver(addr, port, socktype) while True: - driver_openmm.parse() + driver_eann.parse() EANN.deallocate_all() diff --git a/examples/md_ipi/client_dmff.py b/examples/md_ipi/client_dmff.py index 4ae30f170..bfebbad53 100755 --- a/examples/md_ipi/client_dmff.py +++ b/examples/md_ipi/client_dmff.py @@ -15,8 +15,6 @@ from dmff.admp.pairwise import ( TT_damping_qq_c6_kernel, generate_pairwise_interaction, - slater_disp_damping_kernel, - slater_sr_kernel, TT_damping_qq_kernel ) from intra import onebodyenergy diff --git a/examples/md_ipi/input.xml b/examples/md_ipi/input.xml index 82f60aebd..99babfd50 100644 --- a/examples/md_ipi/input.xml +++ b/examples/md_ipi/input.xml @@ -1,7 +1,7 @@ - [ step, time{picosecond}, temperature{kelvin}, potential{kiloj/mol} ] - positions{angstrom} + [ step, time{picosecond}, temperature{kelvin}, potential{kiloj/mol} ] + positions{angstrom} 200000 diff --git a/examples/md_ipi/intra.py b/examples/md_ipi/intra.py index 6d5f1fc8d..47d4ad803 100755 --- a/examples/md_ipi/intra.py +++ b/examples/md_ipi/intra.py @@ -511,21 +511,15 @@ def validation(pdb): mScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) pScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) dScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - rc = 4 # in Angstrom ethresh = 1e-4 - n_atoms = len(serials) # compute intra - - - ene = onebodyenergy(positions, box) print(ene) return - # below is the validation code if __name__ == '__main__': validation(sys.argv[1]) diff --git a/examples/md_ipi/model6.py b/examples/md_ipi/model6.py index d7dacdaf4..3e7b797cc 100755 --- a/examples/md_ipi/model6.py +++ b/examples/md_ipi/model6.py @@ -2,20 +2,12 @@ import sys import numpy as np import jax.numpy as jnp -from jax_md import partition, space from dmff.utils import jit_condition -from dmff.admp.multipole import convert_cart2harm -from dmff.admp.pme import ADMPPmeForce from dmff.admp.parser import * -from dmff.admp.disp_pme import ADMPDispPmeForce -from dmff.admp.pairwise import generate_pairwise_interaction, TT_damping_qq_c6_kernel -from intra import onebodyenergy -from jax import grad, value_and_grad -import time from dmff.admp.spatial import v_pbc_shift import linecache from dmff.settings import DO_JIT -from jax import grad, value_and_grad, vmap, jit +from jax import jit def get_line_context(file_path, line_number): return linecache.getline(file_path,line_number).strip() @@ -67,96 +59,3 @@ def compute_leading_terms(positions,box): c6_list = c6_list.at[2::3].set(jnp.sqrt(C6_H2)) return c0, c6_list -def read_input_info(pdb,xml): - pdbinfo = read_pdb(pdb) - serials = pdbinfo['serials'] - names = pdbinfo['names'] - resNames = pdbinfo['resNames'] - resSeqs = pdbinfo['resSeqs'] - positions = pdbinfo['positions'] - box = pdbinfo['box'] # a, b, c, α, β, γ - charges = pdbinfo['charges'] - positions = jnp.asarray(positions) - lx, ly, lz, _, _, _ = box - box = jnp.eye(3)*jnp.array([lx, ly, lz]) - - - - n_atoms = len(serials) - - atomTemplate, residueTemplate = read_xml(xml) - atomDicts, residueDicts = init_residues(serials, names, resNames, resSeqs, positions, charges, atomTemplate, residueTemplate) - - Q = np.vstack( - [(atom.c0, atom.dX*10, atom.dY*10, atom.dZ*10, atom.qXX*300, atom.qYY*300, atom.qZZ*300, atom.qXY*300, atom.qXZ*300, atom.qYZ*300) for atom in atomDicts.values()] - ) - Q = jnp.array(Q) - Q_local = convert_cart2harm(Q, 2) - axis_type = np.array( - [atom.axisType for atom in atomDicts.values()] - ) - axis_indices = np.vstack( - [atom.axis_indices for atom in atomDicts.values()] - ) - covalent_map = assemble_covalent(residueDicts, n_atoms) - ## ind paras - pol = np.vstack( - [(atom.polarizabilityXX, atom.polarizabilityYY, atom.polarizabilityZZ) for atom in atomDicts.values()] - ) - pol = jnp.array(pol.astype(np.float32)) - pol = 1000*jnp.mean(pol,axis=1) - - tholes = np.vstack( - [atom.thole for atom in atomDicts.values()] - ) - tholes = jnp.array(tholes.astype(np.float32)) - tholes = jnp.mean(tholes,axis=1) - - # construct the C list - c_list = np.zeros((3, n_atoms)) - a_list = np.zeros(n_atoms) - q_list = np.zeros(n_atoms) - b_list = np.zeros(n_atoms) - nmol=int(n_atoms/3) - for i in range(nmol): - a = i*3 - b = i*3+1 - c = i*3+2 - # dispersion coeff - c_list[0][a]=37.19677405 - c_list[0][b]=7.6111103 - c_list[0][c]=7.6111103 - c_list[1][a]=85.26810658 - c_list[1][b]=11.90220148 - c_list[1][c]=11.90220148 - c_list[2][a]=134.44874488 - c_list[2][b]=15.05074749 - c_list[2][c]=15.05074749 - # q - q_list[a] = -0.741706 - q_list[b] = 0.370853 - q_list[c] = 0.370853 - # b, Bohr^-1 - b_list[a] = 2.00095977 - b_list[b] = 1.999519942 - b_list[c] = 1.999519942 - # a, Hartree - a_list[a] = 184.99965 - a_list[b] = 0.1324176 - a_list[c] = 0.1324176 - c_list = jnp.array(c_list.T) - return positions, Q_local, axis_type, axis_indices, box, covalent_map, pol, tholes, c_list, q_list, a_list, b_list - -def admp_calculator(positions, Q_local, axis_type, axis_indices, box, covalent_map, pol, tholes, c_list, q_list, a_list, b_list, pairs): - c0, c6_list = compute_leading_terms(positions, box) - Q_local = Q_local.at[:,0].set(c0) - c_list = c_list.at[:,0].set(c6_list) - q_list = c0 - - E1 = pme_force.get_energy(positions, box, pairs, Q_local, pol, tholes, mScales, pScales, dScales) - E2 = disp_pme_force.get_energy(positions, box, pairs, c_list, mScales) - E3 = TT_damping_qq_c6(positions, box, pairs, mScales, a_list, b_list, q_list, c6_list) - E4 = onebodyenergy(positions, box) - - return E1 - E2 + E3 + E4 - From eefc4ccb5efd9289c9c8c775ee82fa706194dd1c Mon Sep 17 00:00:00 2001 From: crone <2223469329@qq.com> Date: Thu, 29 Sep 2022 15:37:18 +0800 Subject: [PATCH 44/90] modified md_ipi --- examples/md_ipi/.tmp.xml | 38 -------------------------------------- 1 file changed, 38 deletions(-) delete mode 100644 examples/md_ipi/.tmp.xml diff --git a/examples/md_ipi/.tmp.xml b/examples/md_ipi/.tmp.xml deleted file mode 100644 index 1ae6957a3..000000000 --- a/examples/md_ipi/.tmp.xml +++ /dev/null @@ -1,38 +0,0 @@ - - - [ step, time{picosecond}, temperature{kelvin}, potential{kiloj/mol} ] - positions{angstrom} - - - 200000 - - 12345 - - -
unix_dmff_444801
- - -
unix_eann_444801
- - - - density_0.03338_init.pdb - 295 - - - - - - - - 0.50 - - 1000 - - - - - 295 - - - From fd799d74253381a5b7a3dfc584b6d21c9150204e Mon Sep 17 00:00:00 2001 From: crone <2223469329@qq.com> Date: Thu, 29 Sep 2022 17:40:13 +0800 Subject: [PATCH 45/90] new --- dmff/admp/pairwise.py | 15 ++++++++---- dmff/admp/pme.py | 4 +--- dmff/api.py | 6 ++--- .../forcefield.xml | 4 ++-- .../fluctuated_leading_term_waterff/run.py | 24 +++++++++++-------- 5 files changed, 31 insertions(+), 22 deletions(-) diff --git a/dmff/admp/pairwise.py b/dmff/admp/pairwise.py index da8cf08eb..bab0e5d28 100755 --- a/dmff/admp/pairwise.py +++ b/dmff/admp/pairwise.py @@ -97,10 +97,12 @@ def pair_int(positions, box, pairs, mScales, *atomic_params): @vmap @jit_condition(static_argnums={}) -def TT_damping_qq_c6_kernel(dr, m, ai, aj, bi, bj, qi, qj, ci, cj): +def TT_damping_qq_c6_kernel(dr, m, ai, aj, bi, bj, qi, qj, c6i, c6j, c8i, c8j, c10i, c10j): a = jnp.sqrt(ai * aj) b = jnp.sqrt(bi * bj) - c = ci * cj + c6 = c6i * c6j + c8 = c8i * c8j + c10 = c10i * c10j q = qi * qj r = dr * 1.889726878 # convert to bohr br = b * r @@ -109,11 +111,16 @@ def TT_damping_qq_c6_kernel(dr, m, ai, aj, bi, bj, qi, qj, ci, cj): br4 = br3 * br br5 = br4 * br br6 = br5 * br + br7 = br3 * br4 + br8 = br4 * br4 + br9 = br4 * br5 + br10 = br5 * br5 exp_br = jnp.exp(-br) f = 2625.5 * a * exp_br \ + (-2625.5) * exp_br * (1+br) * q / r \ - + exp_br*(1+br+br2/2+br3/6+br4/24+br5/120+br6/720) * c / dr**6 - + + exp_br*(1+br+br2/2+br3/6+br4/24+br5/120+br6/720) * c6 / dr**6 \ + + exp_br*(1+br+br2/2+br3/6+br4/24+br5/120+br6/720+br7/5040+br8/40320) * c8 / dr**8 \ + + exp_br*(1+br+br2/2+br3/6+br4/24+br5/120+br6/720+br7/5040+br8/40320+br9/362880+br10/3628800) * c10 / dr**10 return f * m diff --git a/dmff/admp/pme.py b/dmff/admp/pme.py index 9917fa6c1..9528ad934 100755 --- a/dmff/admp/pme.py +++ b/dmff/admp/pme.py @@ -32,7 +32,7 @@ ) -DEFAULT_THOLE_WIDTH = 5.0 +DEFAULT_THOLE_WIDTH = 2.6 class ADMPPmeForce: @@ -362,7 +362,6 @@ def energy_pme(positions, box, pairs, if lpol: ene_self += pol_penalty(U_ind, pol) - return ene_real + ene_recip + ene_self else: @@ -370,7 +369,6 @@ def energy_pme(positions, box, pairs, ene_self = pol_penalty(U_ind, pol) else: ene_self = 0.0 - return ene_real + ene_self diff --git a/dmff/api.py b/dmff/api.py index f152200c3..1a5ca44ca 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -97,7 +97,7 @@ def __init__(self, ff): # default params self._jaxPotential = None self.types = [] - self.ethresh = 5e-4 + self.ethresh = 1e-04 self.pmax = 10 def extract(self): @@ -230,7 +230,7 @@ def __init__(self, ff): self.params = {"C6": [], "C8": [], "C10": []} self._jaxPotential = None self.atomTypes = None - self.ethresh = 5e-4 + self.ethresh = 1e-04 self.pmax = 10 self.name = "ADMPDispPmeForce" @@ -648,7 +648,7 @@ def __init__(self, ff): # default params self._jaxPotential = None self.types = [] - self.ethresh = 5e-4 + self.ethresh = 1e-04 self.step_pol = None self.lpol = False self.ref_dip = "" diff --git a/examples/fluctuated_leading_term_waterff/forcefield.xml b/examples/fluctuated_leading_term_waterff/forcefield.xml index 68daec262..9233b3e0a 100644 --- a/examples/fluctuated_leading_term_waterff/forcefield.xml +++ b/examples/fluctuated_leading_term_waterff/forcefield.xml @@ -15,8 +15,8 @@ - - + + Date: Thu, 29 Sep 2022 19:53:28 +0800 Subject: [PATCH 46/90] new --- examples/md_ipi/.tmp.xml | 38 ++++++++++++++++++++++++++++++++++ examples/md_ipi/client_dmff.py | 32 ++++++++++++++++++++++++++-- 2 files changed, 68 insertions(+), 2 deletions(-) create mode 100644 examples/md_ipi/.tmp.xml diff --git a/examples/md_ipi/.tmp.xml b/examples/md_ipi/.tmp.xml new file mode 100644 index 000000000..5b53423ab --- /dev/null +++ b/examples/md_ipi/.tmp.xml @@ -0,0 +1,38 @@ + + + [ step, time{picosecond}, temperature{kelvin}, potential{kiloj/mol} ] + positions{angstrom} + + + 200000 + + 12345 + + +
unix_dmff_444824
+ + +
unix_eann_444824
+ + + + density_0.03338_init.pdb + 295 + + + + + + + + 0.50 + + 1000 + + + + + 295 + + + diff --git a/examples/md_ipi/client_dmff.py b/examples/md_ipi/client_dmff.py index bfebbad53..3d8012ce0 100755 --- a/examples/md_ipi/client_dmff.py +++ b/examples/md_ipi/client_dmff.py @@ -13,7 +13,6 @@ from dmff.common import nblist from dmff.admp.parser import * from dmff.admp.pairwise import ( - TT_damping_qq_c6_kernel, generate_pairwise_interaction, TT_damping_qq_kernel ) @@ -26,6 +25,35 @@ dmff.admp.pme.DEFAULT_THOLE_WIDTH = 2.6 +@vmap +@jit +def TT_damping_qq_disp_kernel(dr, m, ai, aj, bi, bj, qi, qj, c6i, c6j, c8i, c8j, c10i, c10j): + a = jnp.sqrt(ai * aj) + b = jnp.sqrt(bi * bj) + c6 = c6i * c6j + c8 = c8i * c8j + c10 = c10i * c10j + q = qi * qj + r = dr * 1.889726878 # convert to bohr + br = b * r + br2 = br * br + br3 = br2 * br + br4 = br2 * br2 + br5 = br3 * br2 + br6 = br3 * br3 + br7 = br3 * br4 + br8 = br4 * br4 + br9 = br4 * br5 + br10 = br5 * br5 + exp_br = jnp.exp(-br) + f = 2625.5 * a * exp_br \ + + (-2625.5) * exp_br * (1+br) * q / r \ + + exp_br*(1+br+br2/2+br3/6+br4/24+br5/120+br6/720) * c6 / dr**6 \ + + exp_br*(1+br+br2/2+br3/6+br4/24+br5/120+br6/720+br7/5040+br8/40320) * c8 / dr**8 \ + + exp_br*(1+br+br2/2+br3/6+br4/24+br5/120+br6/720+br7/5040+br8/40320+br9/362880+br10/3628800) * c10 / dr**10 + + return f * m + class DMFFDriver(driver.BaseDriver): def __init__(self, addr, port, pdb, ffxml, topo_xml, socktype, device='cpu'): @@ -46,7 +74,7 @@ def __init__(self, addr, port, pdb, ffxml, topo_xml, socktype, device='cpu'): pots = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, step_pol=5) pot_disp = pots.dmff_potentials['ADMPDispForce'] pot_pme = pots.dmff_potentials['ADMPPmeForce'] - pot_sr = generate_pairwise_interaction(TT_damping_qq_c6_kernel, static_args={}) + pot_sr = generate_pairwise_interaction(TT_damping_qq_disp_kernel, static_args={}) self.nbl = nblist.NeighborList(box, rc, H.getGenerators()[0].covalent_map) From 780568eb44d45b523c8164a21665f17a71106425 Mon Sep 17 00:00:00 2001 From: crone <2223469329@qq.com> Date: Thu, 29 Sep 2022 20:01:03 +0800 Subject: [PATCH 47/90] new_2 --- dmff/admp/pairwise.py | 14 +++----------- dmff/admp/pme.py | 2 +- dmff/api.py | 6 +++--- requirements.txt | 3 ++- setup.py | 1 - 5 files changed, 9 insertions(+), 17 deletions(-) diff --git a/dmff/admp/pairwise.py b/dmff/admp/pairwise.py index bab0e5d28..e1510ffb3 100755 --- a/dmff/admp/pairwise.py +++ b/dmff/admp/pairwise.py @@ -97,12 +97,10 @@ def pair_int(positions, box, pairs, mScales, *atomic_params): @vmap @jit_condition(static_argnums={}) -def TT_damping_qq_c6_kernel(dr, m, ai, aj, bi, bj, qi, qj, c6i, c6j, c8i, c8j, c10i, c10j): +def TT_damping_qq_c6_kernel(dr, m, ai, aj, bi, bj, qi, qj, ci, cj): a = jnp.sqrt(ai * aj) b = jnp.sqrt(bi * bj) - c6 = c6i * c6j - c8 = c8i * c8j - c10 = c10i * c10j + c = ci * cj q = qi * qj r = dr * 1.889726878 # convert to bohr br = b * r @@ -111,16 +109,10 @@ def TT_damping_qq_c6_kernel(dr, m, ai, aj, bi, bj, qi, qj, c6i, c6j, c8i, c8j, c br4 = br3 * br br5 = br4 * br br6 = br5 * br - br7 = br3 * br4 - br8 = br4 * br4 - br9 = br4 * br5 - br10 = br5 * br5 exp_br = jnp.exp(-br) f = 2625.5 * a * exp_br \ + (-2625.5) * exp_br * (1+br) * q / r \ - + exp_br*(1+br+br2/2+br3/6+br4/24+br5/120+br6/720) * c6 / dr**6 \ - + exp_br*(1+br+br2/2+br3/6+br4/24+br5/120+br6/720+br7/5040+br8/40320) * c8 / dr**8 \ - + exp_br*(1+br+br2/2+br3/6+br4/24+br5/120+br6/720+br7/5040+br8/40320+br9/362880+br10/3628800) * c10 / dr**10 + + exp_br*(1+br+br2/2+br3/6+br4/24+br5/120+br6/720) * c / dr**6 return f * m diff --git a/dmff/admp/pme.py b/dmff/admp/pme.py index 9528ad934..c2530a97a 100755 --- a/dmff/admp/pme.py +++ b/dmff/admp/pme.py @@ -32,7 +32,7 @@ ) -DEFAULT_THOLE_WIDTH = 2.6 +DEFAULT_THOLE_WIDTH = 5.0 class ADMPPmeForce: diff --git a/dmff/api.py b/dmff/api.py index 1a5ca44ca..56a386c53 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -97,7 +97,7 @@ def __init__(self, ff): # default params self._jaxPotential = None self.types = [] - self.ethresh = 1e-04 + self.ethresh = 5e-04 self.pmax = 10 def extract(self): @@ -230,7 +230,7 @@ def __init__(self, ff): self.params = {"C6": [], "C8": [], "C10": []} self._jaxPotential = None self.atomTypes = None - self.ethresh = 1e-04 + self.ethresh = 5e-04 self.pmax = 10 self.name = "ADMPDispPmeForce" @@ -648,7 +648,7 @@ def __init__(self, ff): # default params self._jaxPotential = None self.types = [] - self.ethresh = 1e-04 + self.ethresh = 5e-04 self.step_pol = None self.lpol = False self.ref_dip = "" diff --git a/requirements.txt b/requirements.txt index dfd843016..b8e0301a6 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,5 +1,4 @@ numpy>=1.18 -jax=0.3.14 jax-md=0.2.0 mkdocs>=1.3.0 mkdocs-autorefs>=0.4.1 @@ -8,3 +7,5 @@ mkdocs-literate-nav>=0.4.1 mkdocstrings>=0.19.0 mkdocstrings-python>=0.7.0 pygments>=2.12 +jax>=0.3.7,<0.3.16 +jaxlib>=0.3.7,<0.3.16 diff --git a/setup.py b/setup.py index dc4f078b5..31a7d862f 100644 --- a/setup.py +++ b/setup.py @@ -22,7 +22,6 @@ "numpy>=1.18", "jax_md>=0.1.28", "openmm", - "jax>=0.3.7,<0.3.16", "freud-analysis" ] From 9348487a06a2d74cbce2f2dd1f074498771280cb Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Thu, 13 Oct 2022 12:18:58 +0800 Subject: [PATCH 48/90] Refactor: decompose api.py and generators to separate files --- dmff/__init__.py | 3 +- dmff/api.py | 1775 +--------------------------------- dmff/generators/__init__.py | 3 + dmff/generators/admp.py | 1111 +++++++++++++++++++++ dmff/generators/classical.py | 951 ++++++++++++++++++ dmff/mbar.py | 0 dmff/optimize.py | 0 7 files changed, 2074 insertions(+), 1769 deletions(-) create mode 100644 dmff/generators/__init__.py create mode 100644 dmff/generators/admp.py create mode 100644 dmff/generators/classical.py create mode 100644 dmff/mbar.py create mode 100644 dmff/optimize.py diff --git a/dmff/__init__.py b/dmff/__init__.py index c27289a1d..1a443c204 100644 --- a/dmff/__init__.py +++ b/dmff/__init__.py @@ -1,3 +1,4 @@ from .settings import * from .common.nblist import NeighborList, NeighborListFreud -from .api import Hamiltonian \ No newline at end of file +from .api import Hamiltonian +from .generators import * \ No newline at end of file diff --git a/dmff/api.py b/dmff/api.py index 56a386c53..0d10fc4ca 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -14,42 +14,10 @@ import openmm.app as app import openmm.app.element as elem import openmm.unit as unit - -from dmff.admp.disp_pme import ADMPDispPmeForce -from dmff.admp.multipole import convert_cart2harm, convert_harm2cart -from dmff.admp.pairwise import (TT_damping_qq_c6_kernel, - generate_pairwise_interaction, - slater_disp_damping_kernel, slater_sr_kernel, - TT_damping_qq_kernel) -from dmff.admp.pme import ADMPPmeForce, setup_ewald_parameters -from dmff.classical.intra import ( - HarmonicBondJaxForce, - HarmonicAngleJaxForce, - PeriodicTorsionJaxForce, -) -from dmff.classical.inter import ( - LennardJonesForce, - LennardJonesLongRangeForce, - CoulombPMEForce, - CoulNoCutoffForce, - CoulombPMEForce, - CoulReactionFieldForce, - LennardJonesForce, -) -from .classical.intra import ( - HarmonicAngleJaxForce, - HarmonicBondJaxForce, - PeriodicTorsionJaxForce, -) -from dmff.classical.fep import (LennardJonesFreeEnergyForce, - LennardJonesLongRangeFreeEnergyForce, - CoulombPMEFreeEnergyForce) from dmff.utils import jit_condition, isinstance_jnp, DMFFException, findItemInList from dmff.fftree import ForcefieldTree, XMLParser, TypeMatcher from collections import defaultdict -jaxGenerators = {} - def get_line_context(file_path, line_number): return linecache.getline(file_path, line_number).strip() @@ -86,1025 +54,8 @@ def findAtomTypeTexts(attribs, num): return typetxt -class ADMPDispGenerator: - def __init__(self, ff): - - self.name = "ADMPDispForce" - self.ff = ff - self.fftree = ff.fftree - self.paramtree = ff.paramtree - - # default params - self._jaxPotential = None - self.types = [] - self.ethresh = 5e-04 - self.pmax = 10 - - def extract(self): - - mScales = [self.fftree.get_attribs(f'{self.name}', f'mScale1{i}')[0] for i in range(2, 7)] - mScales.append(1.0) - self.paramtree[self.name] = {} - self.paramtree[self.name]['mScales'] = jnp.array(mScales) - - ABQC = self.fftree.get_attribs(f'{self.name}/Atom', ['A', 'B', 'Q', 'C6', 'C8', 'C10']) - - ABQC = np.array(ABQC) - A = ABQC[:, 0] - B = ABQC[:, 1] - Q = ABQC[:, 2] - C6 = ABQC[:, 3] - C8 = ABQC[:, 4] - C10 = ABQC[:, 5] - - self.paramtree[self.name]['A'] = jnp.array(A) - self.paramtree[self.name]['B'] = jnp.array(B) - self.paramtree[self.name]['Q'] = jnp.array(Q) - self.paramtree[self.name]['C6'] = jnp.array(C6) - self.paramtree[self.name]['C8'] = jnp.array(C8) - self.paramtree[self.name]['C10'] = jnp.array(C10) - - atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', f'type') - if type(atomTypes[0]) != str: - self.atomTypes = np.array(atomTypes, dtype=int).astype(str) - else: - self.atomTypes = np.array(atomTypes) - - - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, - args): - - methodMap = { - app.CutoffPeriodic: "CutoffPeriodic", - app.NoCutoff: "NoCutoff", - app.PME: "PME", - } - if nonbondedMethod not in methodMap: - raise ValueError("Illegal nonbonded method for ADMPDispForce") - if nonbondedMethod is app.CutoffPeriodic: - self.lpme = False - else: - self.lpme = True - - n_atoms = len(data.atoms) - # build index map - map_atomtype = np.zeros(n_atoms, dtype=int) - for i in range(n_atoms): - atype = data.atomType[data.atoms[i]] - map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] - self.map_atomtype = map_atomtype - # build covalent map - self.covalent_map = build_covalent_map(data, 6) - # here box is only used to setup ewald parameters, no need to be differentiable - a, b, c = system.getDefaultPeriodicBoxVectors() - box = jnp.array([a._value, b._value, c._value]) * 10 - # get the admp calculator - rc = nonbondedCutoff.value_in_unit(unit.angstrom) - - # get calculator - if "ethresh" in args: - self.ethresh = args["ethresh"] - - Force_DispPME = ADMPDispPmeForce(box, - rc, - self.ethresh, - self.pmax, - lpme=self.lpme) - self.disp_pme_force = Force_DispPME - pot_fn_lr = Force_DispPME.get_energy - pot_fn_sr = generate_pairwise_interaction(TT_damping_qq_c6_kernel, - static_args={}) - - def potential_fn(positions, box, pairs, params): - params = params[self.name] - mScales = params["mScales"] - a_list = (params["A"][map_atomtype] / 2625.5 - ) # kj/mol to au, as expected by TT_damping kernel - b_list = params["B"][map_atomtype] * 0.0529177249 # nm^-1 to au - q_list = params["Q"][map_atomtype] - c6_list = jnp.sqrt(params["C6"][map_atomtype] * 1e6) - c8_list = jnp.sqrt(params["C8"][map_atomtype] * 1e8) - c10_list = jnp.sqrt(params["C10"][map_atomtype] * 1e10) - c_list = jnp.vstack((c6_list, c8_list, c10_list)) - - E_sr = pot_fn_sr(positions, box, pairs, mScales, a_list, b_list, - q_list, c_list[0]) - E_lr = pot_fn_lr(positions, box, pairs, c_list.T, mScales) - return E_sr - E_lr - - self._jaxPotential = potential_fn - # self._top_data = data - - def overwrite(self): - - self.fftree.set_attrib(f'{self.name}', 'mScale12', [self.paramtree[self.name]['mScales'][0]]) - self.fftree.set_attrib(f'{self.name}', 'mScale13', [self.paramtree[self.name]['mScales'][1]]) - self.fftree.set_attrib(f'{self.name}', 'mScale14', [self.paramtree[self.name]['mScales'][2]]) - self.fftree.set_attrib(f'{self.name}', 'mScale15', [self.paramtree[self.name]['mScales'][3]]) - self.fftree.set_attrib(f'{self.name}', 'mScale16', [self.paramtree[self.name]['mScales'][4]]) - - self.fftree.set_attrib(f'{self.name}/Atom', 'A', [self.paramtree[self.name]['A']]) - self.fftree.set_attrib(f'{self.name}/Atom', 'B', [self.paramtree[self.name]['B']]) - self.fftree.set_attrib(f'{self.name}/Atom', 'Q', [self.paramtree[self.name]['Q']]) - self.fftree.set_attrib(f'{self.name}/Atom', 'C6', [self.paramtree[self.name]['C6']]) - self.fftree.set_attrib(f'{self.name}/Atom', 'C8', [self.paramtree[self.name]['C8']]) - self.fftree.set_attrib(f'{self.name}/Atom', 'C10', [self.paramtree[self.name]['C10']]) - - - def getJaxPotential(self): - return self._jaxPotential - -jaxGenerators['ADMPDispForce'] = ADMPDispGenerator - - -class ADMPDispPmeGenerator: - r""" - This one computes the undamped C6/C8/C10 interactions - u = \sum_{ij} c6/r^6 + c8/r^8 + c10/r^10 - """ - def __init__(self, ff): - self.ff = ff - self.fftree = ff.fftree - self.paramtree = ff.paramtree - - self.params = {"C6": [], "C8": [], "C10": []} - self._jaxPotential = None - self.atomTypes = None - self.ethresh = 5e-04 - self.pmax = 10 - self.name = "ADMPDispPmeForce" - - def extract(self): - - mScales = [self.fftree.get_attribs(f'{self.name}', f'mScale1{i}')[0] for i in range(2, 7)] - mScales.append(1.0) - - self.paramtree[self.name] = {} - self.paramtree[self.name]['mScales'] = jnp.array(mScales) - - C6 = self.fftree.get_attribs(f'{self.name}/Atom', f'C6') - C8 = self.fftree.get_attribs(f'{self.name}/Atom', f'C8') - C10 = self.fftree.get_attribs(f'{self.name}/Atom', f'C10') - - self.paramtree[self.name]['C6'] = jnp.array(C6) - self.paramtree[self.name]['C8'] = jnp.array(C8) - self.paramtree[self.name]['C10'] = jnp.array(C10) - - atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', f'type') - if type(atomTypes[0]) != str: - self.atomTypes = np.array(atomTypes, dtype=int).astype(str) - else: - self.atomTypes = np.array(atomTypes) - - def overwrite(self): - - self.fftree.set_attrib(f'{self.name}', 'mScale12', [self.paramtree[self.name]['mScales'][0]]) - self.fftree.set_attrib(f'{self.name}', 'mScale13', [self.paramtree[self.name]['mScales'][1]]) - self.fftree.set_attrib(f'{self.name}', 'mScale14', [self.paramtree[self.name]['mScales'][2]]) - self.fftree.set_attrib(f'{self.name}', 'mScale15', [self.paramtree[self.name]['mScales'][3]]) - self.fftree.set_attrib(f'{self.name}', 'mScale16', [self.paramtree[self.name]['mScales'][4]]) - - self.fftree.set_attrib(f'{self.name}/Atom', 'C6', self.paramtree[self.name]['C6']) - self.fftree.set_attrib(f'{self.name}/Atom', 'C8', self.paramtree[self.name]['C8']) - self.fftree.set_attrib(f'{self.name}/Atom', 'C10', self.paramtree[self.name]['C10']) - - - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, - args): - methodMap = { - app.CutoffPeriodic: "CutoffPeriodic", - app.NoCutoff: "NoCutoff", - app.PME: "PME", - } - if nonbondedMethod not in methodMap: - raise ValueError("Illegal nonbonded method for ADMPDispPmeForce") - if nonbondedMethod is app.CutoffPeriodic: - self.lpme = False - else: - self.lpme = True - - n_atoms = len(data.atoms) - # build index map - map_atomtype = np.zeros(n_atoms, dtype=int) - for i in range(n_atoms): - atype = data.atomType[data.atoms[i]] - map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] - self.map_atomtype = map_atomtype - - # build covalent map - self.covalent_map = build_covalent_map(data, 6) - - # here box is only used to setup ewald parameters, no need to be differentiable - a, b, c = system.getDefaultPeriodicBoxVectors() - box = jnp.array([a._value, b._value, c._value]) * 10 - # get the admp calculator - rc = nonbondedCutoff.value_in_unit(unit.angstrom) - - # get calculator - if "ethresh" in args: - self.ethresh = args["ethresh"] - - disp_force = ADMPDispPmeForce(box, rc, self.ethresh, - self.pmax, self.lpme) - self.disp_force = disp_force - pot_fn_lr = disp_force.get_energy - - def potential_fn(positions, box, pairs, params): - params = params[self.name] - mScales = params["mScales"] - C6_list = params["C6"][map_atomtype] * 1e6 # to kj/mol * A**6 - C8_list = params["C8"][map_atomtype] * 1e8 - C10_list = params["C10"][map_atomtype] * 1e10 - c6_list = jnp.sqrt(C6_list) - c8_list = jnp.sqrt(C8_list) - c10_list = jnp.sqrt(C10_list) - c_list = jnp.vstack((c6_list, c8_list, c10_list)) - E_lr = pot_fn_lr(positions, box, pairs, c_list.T, mScales) - return -E_lr - - self._jaxPotential = potential_fn - # self._top_data = data - - def getJaxPotential(self): - return self._jaxPotential - -jaxGenerators['ADMPDispPmeForce'] = ADMPDispPmeGenerator - - -class QqTtDampingGenerator: - r""" - This one calculates the tang-tonnies damping of charge-charge interaction - E = \sum_ij exp(-B*r)*(1+B*r)*q_i*q_j/r - """ - def __init__(self, ff): - self.ff = ff - self.fftree = ff.fftree - self._jaxPotential = None - self.paramtree = ff.paramtree - self._jaxPotnetial = None - self.name = "QqTtDampingForce" - - def extract(self): - # get mscales - mScales = [self.fftree.get_attribs(f'{self.name}', f'mScale1{i}')[0] for i in range(2, 7)] - mScales.append(1.0) - self.paramtree[self.name] = {} - self.paramtree[self.name]['mScales'] = jnp.array(mScales) - # get atomtypes - atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', f'type') - if type(atomTypes[0]) != str: - self.atomTypes = np.array(atomTypes, dtype=int).astype(str) - else: - self.atomTypes = np.array(atomTypes) - # get atomic parameters - B = self.fftree.get_attribs(f'{self.name}/Atom', f'B') - Q = self.fftree.get_attribs(f'{self.name}/Atom', f'Q') - self.paramtree[self.name]['B'] = jnp.array(B) - self.paramtree[self.name]['Q'] = jnp.array(Q) - - - def overwrite(self): - - self.fftree.set_attrib(f'{self.name}', 'mScale12', [self.paramtree[self.name]['mScales'][0]]) - self.fftree.set_attrib(f'{self.name}', 'mScale13', [self.paramtree[self.name]['mScales'][1]]) - self.fftree.set_attrib(f'{self.name}', 'mScale14', [self.paramtree[self.name]['mScales'][2]]) - self.fftree.set_attrib(f'{self.name}', 'mScale15', [self.paramtree[self.name]['mScales'][3]]) - self.fftree.set_attrib(f'{self.name}', 'mScale16', [self.paramtree[self.name]['mScales'][4]]) - - self.fftree.set_attrib(f'{self.name}/Atom', 'B', self.paramtree[self.name]['B']) - self.fftree.set_attrib(f'{self.name}/Atom', 'Q', self.paramtree[self.name]['Q']) - - # on working - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, - args): - - n_atoms = len(data.atoms) - # build index map - map_atomtype = np.zeros(n_atoms, dtype=int) - for i in range(n_atoms): - atype = data.atomType[data.atoms[i]] - map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] - self.map_atomtype = map_atomtype - - # build covalent map - self.covalent_map = build_covalent_map(data, 6) - - pot_fn_sr = generate_pairwise_interaction(TT_damping_qq_kernel, - static_args={}) - - def potential_fn(positions, box, pairs, params): - params = params[self.name] - mScales = params["mScales"] - b_list = params["B"][map_atomtype] / 10 # convert to A^-1 - q_list = params["Q"][map_atomtype] - - E_sr = pot_fn_sr(positions, box, pairs, mScales, b_list, q_list) - return E_sr - - self._jaxPotential = potential_fn - - def getJaxPotential(self): - return self._jaxPotential - -# register all parsers -jaxGenerators['QqTtDampingForce'] = QqTtDampingGenerator - - -class SlaterDampingGenerator: - r""" - This one computes the slater-type damping function for c6/c8/c10 dispersion - E = \sum_ij (f6-1)*c6/r6 + (f8-1)*c8/r8 + (f10-1)*c10/r10 - fn = f_tt(x, n) - x = br - (2*br2 + 3*br) / (br2 + 3*br + 3) - """ - def __init__(self, ff): - self.name = "SlaterDampingForce" - self.ff = ff - self.fftree = ff.fftree - self.paramtree = ff.paramtree - self._jaxPotential = None - - def extract(self): - # get mscales - mScales = [self.fftree.get_attribs(f'{self.name}', f'mScale1{i}')[0] for i in range(2, 7)] - mScales.append(1.0) - self.paramtree[self.name] = {} - self.paramtree[self.name]['mScales'] = jnp.array(mScales) - # get atomtypes - atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', f'type') - if type(atomTypes[0]) != str: - self.atomTypes = np.array(atomTypes, dtype=int).astype(str) - else: - self.atomTypes = np.array(atomTypes) - # get atomic parameters - B = self.fftree.get_attribs(f'{self.name}/Atom', f'B') - C6 = self.fftree.get_attribs(f'{self.name}/Atom', f'C6') - C8 = self.fftree.get_attribs(f'{self.name}/Atom', f'C8') - C10 = self.fftree.get_attribs(f'{self.name}/Atom', f'C10') - self.paramtree[self.name]['B'] = jnp.array(B) - self.paramtree[self.name]['C6'] = jnp.array(C6) - self.paramtree[self.name]['C8'] = jnp.array(C8) - self.paramtree[self.name]['C10'] = jnp.array(C10) - - - def overwrite(self): - - self.fftree.set_attrib(f'{self.name}', 'mScale12', [self.paramtree[self.name]['mScales'][0]]) - self.fftree.set_attrib(f'{self.name}', 'mScale13', [self.paramtree[self.name]['mScales'][1]]) - self.fftree.set_attrib(f'{self.name}', 'mScale14', [self.paramtree[self.name]['mScales'][2]]) - self.fftree.set_attrib(f'{self.name}', 'mScale15', [self.paramtree[self.name]['mScales'][3]]) - self.fftree.set_attrib(f'{self.name}', 'mScale16', [self.paramtree[self.name]['mScales'][4]]) - - self.fftree.set_attrib(f'{self.name}/Atom', 'B', [self.paramtree[self.name]['B']]) - self.fftree.set_attrib(f'{self.name}/Atom', 'C6', [self.paramtree[self.name]['C6']]) - self.fftree.set_attrib(f'{self.name}/Atom', 'C8', [self.paramtree[self.name]['C8']]) - self.fftree.set_attrib(f'{self.name}/Atom', 'C10', [self.paramtree[self.name]['C10']]) - - - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, - args): - - n_atoms = len(data.atoms) - # build index map - map_atomtype = np.zeros(n_atoms, dtype=int) - for i in range(n_atoms): - atype = data.atomType[data.atoms[i]] - map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] - self.map_atomtype = map_atomtype - # build covalent map - self.covalent_map = build_covalent_map(data, 6) - - # WORKING - pot_fn_sr = generate_pairwise_interaction(slater_disp_damping_kernel, - static_args={}) - - def potential_fn(positions, box, pairs, params): - params = params[self.name] - mScales = params["mScales"] - b_list = params["B"][map_atomtype] / 10 # convert to A^-1 - c6_list = jnp.sqrt(params["C6"][map_atomtype] * - 1e6) # to kj/mol * A**6 - c8_list = jnp.sqrt(params["C8"][map_atomtype] * 1e8) - c10_list = jnp.sqrt(params["C10"][map_atomtype] * 1e10) - E_sr = pot_fn_sr(positions, box, pairs, mScales, b_list, c6_list, - c8_list, c10_list) - return E_sr - - self._jaxPotential = potential_fn - # self._top_data = data - - def getJaxPotential(self): - return self._jaxPotential - -jaxGenerators['SlaterDampingForce'] = SlaterDampingGenerator - - - -class SlaterExGenerator: - r""" - This one computes the Slater-ISA type exchange interaction - u = \sum_ij A * (1/3*(Br)^2 + Br + 1) * exp(-B * r) - """ - def __init__(self, ff): - self.name = "SlaterExForce" - self.ff = ff - self.fftree = ff.fftree - self.paramtree = ff.paramtree - self._jaxPotential = None - - - def extract(self): - # get mscales - mScales = [self.fftree.get_attribs(f'{self.name}', f'mScale1{i}')[0] for i in range(2, 7)] - mScales.append(1.0) - self.paramtree[self.name] = {} - self.paramtree[self.name]['mScales'] = jnp.array(mScales) - # get atomtypes - atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', f'type') - if type(atomTypes[0]) != str: - self.atomTypes = np.array(atomTypes, dtype=int).astype(str) - else: - self.atomTypes = np.array(atomTypes) - # get atomic parameters - A = self.fftree.get_attribs(f'{self.name}/Atom', f'A') - B = self.fftree.get_attribs(f'{self.name}/Atom', f'B') - self.paramtree[self.name]['A'] = jnp.array(A) - self.paramtree[self.name]['B'] = jnp.array(B) - - - def overwrite(self): - - self.fftree.set_attrib(f'{self.name}', 'mScale12', [self.paramtree[self.name]['mScales'][0]]) - self.fftree.set_attrib(f'{self.name}', 'mScale13', [self.paramtree[self.name]['mScales'][1]]) - self.fftree.set_attrib(f'{self.name}', 'mScale14', [self.paramtree[self.name]['mScales'][2]]) - self.fftree.set_attrib(f'{self.name}', 'mScale15', [self.paramtree[self.name]['mScales'][3]]) - self.fftree.set_attrib(f'{self.name}', 'mScale16', [self.paramtree[self.name]['mScales'][4]]) - - self.fftree.set_attrib(f'{self.name}/Atom', 'A', [self.paramtree[self.name]['A']]) - self.fftree.set_attrib(f'{self.name}/Atom', 'B', [self.paramtree[self.name]['B']]) - - - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, - args): - - n_atoms = len(data.atoms) - # build index map - map_atomtype = np.zeros(n_atoms, dtype=int) - for i in range(n_atoms): - atype = data.atomType[data.atoms[i]] - map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] - self.map_atomtype = map_atomtype - # build covalent map - self.covalent_map = build_covalent_map(data, 6) - - pot_fn_sr = generate_pairwise_interaction(slater_sr_kernel, - static_args={}) - - def potential_fn(positions, box, pairs, params): - params = params[self.name] - mScales = params["mScales"] - a_list = params["A"][map_atomtype] - b_list = params["B"][map_atomtype] / 10 # nm^-1 to A^-1 - - return pot_fn_sr(positions, box, pairs, mScales, a_list, b_list) - - self._jaxPotential = potential_fn - # self._top_data = data - - def getJaxPotential(self): - return self._jaxPotential - - -jaxGenerators["SlaterExForce"] = SlaterExGenerator - - -# Here are all the short range "charge penetration" terms -# They all have the exchange form -class SlaterSrEsGenerator(SlaterExGenerator): - def __init__(self, ff): - super().__init__(ff) - self.name = "SlaterSrEsForce" - - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, - args): - - n_atoms = len(data.atoms) - # build index map - map_atomtype = np.zeros(n_atoms, dtype=int) - for i in range(n_atoms): - atype = data.atomType[data.atoms[i]] - map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] - self.map_atomtype = map_atomtype - # build covalent map - covalent_map = build_covalent_map(data, 6) - - pot_fn_sr = generate_pairwise_interaction(slater_sr_kernel, - static_args={}) - def potential_fn(positions, box, pairs, params): - params = params[self.name] - mScales = params["mScales"] - a_list = params["A"][map_atomtype] - b_list = params["B"][map_atomtype] / 10 # nm^-1 to A^-1 - - # add minus sign - return - pot_fn_sr(positions, box, pairs, mScales, a_list, b_list) - self._jaxPotential = potential_fn - - -class SlaterSrPolGenerator(SlaterSrEsGenerator): - def __init__(self, ff): - super().__init__(ff) - self.name = "SlaterSrPolForce" - - -class SlaterSrDispGenerator(SlaterSrEsGenerator): - def __init__(self, ff): - super().__init__(ff) - self.name = "SlaterSrDispForce" - - -class SlaterDhfGenerator(SlaterSrEsGenerator): - def __init__(self, ff): - super().__init__(ff) - self.name = "SlaterDhfForce" - - -# register all parsers -jaxGenerators["SlaterSrEsForce"] = SlaterSrEsGenerator -jaxGenerators["SlaterSrPolForce"] = SlaterSrPolGenerator -jaxGenerators["SlaterSrDispForce"] = SlaterSrDispGenerator -jaxGenerators["SlaterDhfForce"] = SlaterDhfGenerator - - -class ADMPPmeGenerator: - - def __init__(self, ff): - - self.name = 'ADMPPmeForce' - self.ff = ff - self.fftree = ff.fftree - self.paramtree = ff.paramtree - - # default params - self._jaxPotential = None - self.types = [] - self.ethresh = 5e-04 - self.step_pol = None - self.lpol = False - self.ref_dip = "" - - def extract(self): - - self.lmax = self.fftree.get_attribs(f'{self.name}', 'lmax')[0] # return [lmax] - - mScales = [self.fftree.get_attribs(f'{self.name}', f'mScale1{i}')[0] for i in range(2, 7)] - pScales = [self.fftree.get_attribs(f'{self.name}', f'pScale1{i}')[0] for i in range(2, 7)] - dScales = [self.fftree.get_attribs(f'{self.name}', f'dScale1{i}')[0] for i in range(2, 7)] - - # make sure the last digit is 1.0 - mScales.append(1.0) - pScales.append(1.0) - dScales.append(1.0) - - self.paramtree[self.name] = {} - self.paramtree[self.name]['mScales'] = jnp.array(mScales) - self.paramtree[self.name]['pScales'] = jnp.array(pScales) - self.paramtree[self.name]['dScales'] = jnp.array(dScales) - - # check if polarize - polarize = self.fftree.get_nodes(f'{self.name}/Polarize') - if polarize: - self.lpol = True - else: - self.lpol = False - - atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', 'type') - if type(atomTypes[0]) != str: - self.atomTypes = np.array(atomTypes, dtype=int).astype(str) - else: - self.atomTypes = np.array(atomTypes) - kx = self.fftree.get_attribs(f'{self.name}/Atom', 'kx') - ky = self.fftree.get_attribs(f'{self.name}/Atom', 'ky') - kz = self.fftree.get_attribs(f'{self.name}/Atom', 'kz') - - kx = [ 0 if kx_ is None else int(kx_) for kx_ in kx ] - ky = [ 0 if ky_ is None else int(ky_) for ky_ in ky ] - kz = [ 0 if kz_ is None else int(kz_) for kz_ in kz ] - - # invoke by `self.kStrings["kz"][itype]` - self.kStrings = {} - self.kStrings['kx'] = kx - self.kStrings['ky'] = ky - self.kStrings['kz'] = kz - - c0 = self.fftree.get_attribs(f'{self.name}/Atom', 'c0') - dX = self.fftree.get_attribs(f'{self.name}/Atom', 'dX') - dY = self.fftree.get_attribs(f'{self.name}/Atom', 'dY') - dZ = self.fftree.get_attribs(f'{self.name}/Atom', 'dZ') - qXX = self.fftree.get_attribs(f'{self.name}/Atom', 'qXX') - qYY = self.fftree.get_attribs(f'{self.name}/Atom', 'qYY') - qZZ = self.fftree.get_attribs(f'{self.name}/Atom', 'qZZ') - qXY = self.fftree.get_attribs(f'{self.name}/Atom', 'qXY') - qXZ = self.fftree.get_attribs(f'{self.name}/Atom', 'qXZ') - qYZ = self.fftree.get_attribs(f'{self.name}/Atom', 'qYZ') - - # assume that polarize tag match the per atom type - # pol_XX = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityXX') - # pol_YY = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityYY') - # pol_ZZ = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityZZ') - # thole_0 = self.fftree.get_attribs(f'{self.name}/Polarize', 'thole') - if self.lpol: - polarizabilityXX = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityXX') - polarizabilityYY = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityYY') - polarizabilityZZ = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityZZ') - thole = self.fftree.get_attribs(f'{self.name}/Polarize', 'thole') - polarize_types = self.fftree.get_attribs(f'{self.name}/Polarize', 'type') - if type(polarize_types[0]) != str: - polarize_types = np.array(polarize_types, dtype=int).astype(str) - else: - polarize_types = np.array(polarize_types) - self.polarize_types = polarize_types - - n_atoms = len(atomTypes) - - - # assert n_atoms == len(polarizabilityXX), "Number of polarizabilityXX does not match number of atoms!" - - # map atom multipole moments - if self.lmax == 0: - n_mtps = 1 - elif self.lmax == 1: - n_mtps = 4 - elif self.lmax == 2: - n_mtps = 10 - Q = np.zeros((n_atoms, n_mtps)) - - # TDDO: unit conversion - Q[:, 0] = c0 - if self.lmax >= 1: - Q[:, 1] = dX - Q[:, 2] = dY - Q[:, 3] = dZ - Q[:, 1:4] *= 10 - if self.lmax >= 2: - Q[:, 4] = qXX - Q[:, 5] = qYY - Q[:, 6] = qZZ - Q[:, 7] = qXY - Q[:, 8] = qXZ - Q[:, 9] = qYZ - Q[:, 4:10] *= 300 - - # add all differentiable params to self.params - Q_local = convert_cart2harm(Q, self.lmax) - self.paramtree[self.name]["Q_local"] = Q_local - - if self.lpol: - pol = jnp.vstack(( - polarizabilityXX, - polarizabilityYY, - polarizabilityZZ, - )).T - pol = 1000 * jnp.mean(pol, axis=1) - tholes = jnp.array(thole) - self.paramtree[self.name]["pol"] = pol - self.paramtree[self.name]["tholes"] = tholes - else: - pol = None - tholes = None - - - def overwrite(self): - - self.fftree.set_attrib(f'{self.name}', 'mScale12', [self.paramtree[self.name]['mScales'][0]]) - self.fftree.set_attrib(f'{self.name}', 'mScale13', [self.paramtree[self.name]['mScales'][1]]) - self.fftree.set_attrib(f'{self.name}', 'mScale14', [self.paramtree[self.name]['mScales'][2]]) - self.fftree.set_attrib(f'{self.name}', 'mScale15', [self.paramtree[self.name]['mScales'][3]]) - self.fftree.set_attrib(f'{self.name}', 'mScale16', [self.paramtree[self.name]['mScales'][4]]) - - self.fftree.set_attrib(f'{self.name}', 'pScale12', [self.paramtree[self.name]['pScales'][0]]) - self.fftree.set_attrib(f'{self.name}', 'pScale13', [self.paramtree[self.name]['pScales'][1]]) - self.fftree.set_attrib(f'{self.name}', 'pScale14', [self.paramtree[self.name]['pScales'][2]]) - self.fftree.set_attrib(f'{self.name}', 'pScale15', [self.paramtree[self.name]['pScales'][3]]) - self.fftree.set_attrib(f'{self.name}', 'pScale16', [self.paramtree[self.name]['pScales'][4]]) - - self.fftree.set_attrib(f'{self.name}', 'dScale12', [self.paramtree[self.name]['dScales'][0]]) - self.fftree.set_attrib(f'{self.name}', 'dScale13', [self.paramtree[self.name]['dScales'][1]]) - self.fftree.set_attrib(f'{self.name}', 'dScale14', [self.paramtree[self.name]['dScales'][2]]) - self.fftree.set_attrib(f'{self.name}', 'dScale15', [self.paramtree[self.name]['dScales'][3]]) - self.fftree.set_attrib(f'{self.name}', 'dScale16', [self.paramtree[self.name]['dScales'][4]]) - - Q_global = convert_harm2cart(self.paramtree[self.name]['Q_local'], self.lmax) - - - self.fftree.set_attrib(f'{self.name}/Atom', 'c0', Q_global[:, 0]) - self.fftree.set_attrib(f'{self.name}/Atom', 'dX', Q_global[:, 1]) - self.fftree.set_attrib(f'{self.name}/Atom', 'dY', Q_global[:, 2]) - self.fftree.set_attrib(f'{self.name}/Atom', 'dZ', Q_global[:, 3]) - self.fftree.set_attrib(f'{self.name}/Atom', 'qXX', Q_global[:, 4]) - self.fftree.set_attrib(f'{self.name}/Atom', 'qYY', Q_global[:, 5]) - self.fftree.set_attrib(f'{self.name}/Atom', 'qZZ', Q_global[:, 6]) - self.fftree.set_attrib(f'{self.name}/Atom', 'qXY', Q_global[:, 7]) - self.fftree.set_attrib(f'{self.name}/Atom', 'qXZ', Q_global[:, 8]) - self.fftree.set_attrib(f'{self.name}/Atom', 'qYZ', Q_global[:, 9]) - - if self.lpol: - # self.paramtree[self.name]['pol']: every element is the mean value of XX YY ZZ - # get the number of polarize element - n_pol = len(self.paramtree[self.name]['pol']) - self.fftree.set_attrib(f'{self.name}/Polarize', 'polarizabilityXX', [self.paramtree[self.name]['pol'][0]] * n_pol) - self.fftree.set_attrib(f'{self.name}/Polarize', 'polarizabilityYY', [self.paramtree[self.name]['pol'][1]] * n_pol) - self.fftree.set_attrib(f'{self.name}/Polarize', 'polarizabilityZZ', [self.paramtree[self.name]['pol'][2]] * n_pol) - self.fftree.set_attrib(f'{self.name}/Polarize', 'thole', self.paramtree[self.name]['tholes']) - - - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, - args): - - methodMap = { - app.CutoffPeriodic: "CutoffPeriodic", - app.NoCutoff: "NoCutoff", - app.PME: "PME", - } - if nonbondedMethod not in methodMap: - raise ValueError("Illegal nonbonded method for ADMPPmeForce") - if nonbondedMethod is app.CutoffPeriodic: - self.lpme = False - else: - self.lpme = True - - n_atoms = len(data.atoms) - map_atomtype = np.zeros(n_atoms, dtype=int) - map_poltype = np.zeros(n_atoms, dtype=int) - - for i in range(n_atoms): - atype = data.atomType[data.atoms[i]] # convert str to int to match atomTypes - map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] - if self.lpol: - map_poltype[i] = np.where(self.polarize_types == atype)[0][0] - self.map_atomtype = map_atomtype - if self.lpol: - self.map_poltype = map_poltype - - # here box is only used to setup ewald parameters, no need to be differentiable - a, b, c = system.getDefaultPeriodicBoxVectors() - box = jnp.array([a._value, b._value, c._value]) * 10 - - # get the admp calculator - rc = nonbondedCutoff.value_in_unit(unit.angstrom) - - # build covalent map - self.covalent_map = covalent_map = build_covalent_map(data, 6) - - # build intra-molecule axis - # the following code is the direct transplant of forcefield.py in openmm 7.4.0 - - if self.lmax > 0: - - # setting up axis_indices and axis_type - ZThenX = 0 - Bisector = 1 - ZBisect = 2 - ThreeFold = 3 - ZOnly = 4 # typo fix - NoAxisType = 5 - LastAxisTypeIndex = 6 - - self.axis_types = [] - self.axis_indices = [] - for i_atom in range(n_atoms): - atom = data.atoms[i_atom] - t = data.atomType[atom] - # if t is in type list? - if t in self.atomTypes: - itypes = np.where(self.atomTypes == t)[0] - hit = 0 - # try to assign multipole parameters via only 1-2 connected atoms - for itype in itypes: - if hit != 0: - break - kz = int(self.kStrings["kz"][itype]) - kx = int(self.kStrings["kx"][itype]) - ky = int(self.kStrings["ky"][itype]) - neighbors = np.where(covalent_map[i_atom] == 1)[0] - zaxis = -1 - xaxis = -1 - yaxis = -1 - for z_index in neighbors: - if hit != 0: - break - z_type = int(data.atomType[data.atoms[z_index]]) - if z_type == abs( - kz - ): # find the z atom, start searching for x - for x_index in neighbors: - if x_index == z_index or hit != 0: - continue - x_type = int( - data.atomType[data.atoms[x_index]]) - if x_type == abs( - kx - ): # find the x atom, start searching for y - if ky == 0: - zaxis = z_index - xaxis = x_index - # cannot ditinguish x and z? use the smaller index for z, and the larger index for x - if x_type == z_type and xaxis < zaxis: - swap = z_axis - z_axis = x_axis - x_axis = swap - # otherwise, try to see if we can find an even smaller index for x? - else: - for x_index in neighbors: - x_type1 = int( - data.atomType[ - data. - atoms[x_index]]) - if (x_type1 == abs(kx) and - x_index != z_index - and - x_index < xaxis): - xaxis = x_index - hit = 1 # hit, finish matching - matched_itype = itype - else: - for y_index in neighbors: - if (y_index == z_index - or y_index == x_index - or hit != 0): - continue - y_type = int(data.atomType[ - data.atoms[y_index]]) - if y_type == abs(ky): - zaxis = z_index - xaxis = x_index - yaxis = y_index - hit = 2 - matched_itype = itype - # assign multipole parameters via 1-2 and 1-3 connected atoms - for itype in itypes: - if hit != 0: - break - kz = int(self.kStrings["kz"][itype]) - kx = int(self.kStrings["kx"][itype]) - ky = int(self.kStrings["ky"][itype]) - neighbors_1st = np.where(covalent_map[i_atom] == 1)[0] - neighbors_2nd = np.where(covalent_map[i_atom] == 2)[0] - zaxis = -1 - xaxis = -1 - yaxis = -1 - for z_index in neighbors_1st: - if hit != 0: - break - z_type = int(data.atomType[data.atoms[z_index]]) - if z_type == abs(kz): - for x_index in neighbors_2nd: - if x_index == z_index or hit != 0: - continue - x_type = int( - data.atomType[data.atoms[x_index]]) - # we ask x to be in 2'nd neighbor, and x is z's neighbor - if (x_type == abs(kx) - and covalent_map[z_index, - x_index] == 1): - if ky == 0: - zaxis = z_index - xaxis = x_index - # select smallest x index - for x_index in neighbors_2nd: - x_type1 = int(data.atomType[ - data.atoms[x_index]]) - if (x_type1 == abs(kx) - and x_index != z_index - and - covalent_map[x_index, - z_index] - == 1 - and x_index < xaxis): - xaxis = x_index - hit = 3 - matched_itype = itype - else: - for y_index in neighbors_2nd: - if (y_index == z_index - or y_index == x_index - or hit != 0): - continue - y_type = int(data.atomType[ - data.atoms[y_index]]) - if (y_type == abs(ky) and - covalent_map[y_index, - z_index] - == 1): - zaxis = z_index - xaxis = x_index - yaxis = y_index - hit = 4 - matched_itype = itype - # assign multipole parameters via only a z-defining atom - for itype in itypes: - if hit != 0: - break - kz = int(self.kStrings["kz"][itype]) - kx = int(self.kStrings["kx"][itype]) - zaxis = -1 - xaxis = -1 - yaxis = -1 - neighbors = np.where(covalent_map[i_atom] == 1)[0] - for z_index in neighbors: - if hit != 0: - break - z_type = int(data.atomType[data.atoms[z_index]]) - if kx == 0 and z_type == abs(kz): - zaxis = z_index - hit = 5 - matched_itype = itype - # assign multipole parameters via no connected atoms - for itype in itypes: - if hit != 0: - break - kz = int(self.kStrings["kz"][itype]) - zaxis = -1 - xaxis = -1 - yaxis = -1 - if kz == 0: - hit = 6 - matched_itype = itype - # add particle if there was a hit - if hit != 0: - map_atomtype[i_atom] = matched_itype - self.axis_indices.append([zaxis, xaxis, yaxis]) - - kz = int(self.kStrings["kz"][matched_itype]) - kx = int(self.kStrings["kx"][matched_itype]) - ky = int(self.kStrings["ky"][matched_itype]) - axisType = ZThenX - if kz == 0: - axisType = NoAxisType - if kz != 0 and kx == 0: - axisType = ZOnly - if kz < 0 or kx < 0: - axisType = Bisector - if kx < 0 and ky < 0: - axisType = ZBisect - if kz < 0 and kx < 0 and ky < 0: - axisType = ThreeFold - self.axis_types.append(axisType) - - else: - sys.exit("Atom %d not matched in forcefield!" % i_atom) - - else: - sys.exit("Atom %d not matched in forcefield!" % i_atom) - self.axis_indices = np.array(self.axis_indices) - self.axis_types = np.array(self.axis_types) - else: - self.axis_types = jnp.zeros(n_atoms) - self.axis_indices = None - - if "ethresh" in args: - self.ethresh = args["ethresh"] - if "step_pol" in args: - self.step_pol = args["step_pol"] - - pme_force = ADMPPmeForce(box, self.axis_types, self.axis_indices, - rc, self.ethresh, self.lmax, - self.lpol, self.lpme, self.step_pol) - self.pme_force = pme_force - - def potential_fn(positions, box, pairs, params): - params = params['ADMPPmeForce'] - mScales = params["mScales"] - Q_local = params["Q_local"][map_atomtype] - if self.lpol: - pScales = params["pScales"] - dScales = params["dScales"] - pol = params["pol"][map_poltype] - tholes = params["tholes"][map_poltype] - - return pme_force.get_energy( - positions, - box, - pairs, - Q_local, - pol, - tholes, - mScales, - pScales, - dScales, - pme_force.U_ind, - ) - else: - return pme_force.get_energy(positions, box, pairs, Q_local, - mScales) - - self._jaxPotential = potential_fn - - def getJaxPotential(self): - return self._jaxPotential +jaxGenerators = {} -# app.forcefield.parsers["ADMPPmeForce"] = ADMPPmeGenerator.parseElement -jaxGenerators["ADMPPmeForce"] = ADMPPmeGenerator class Potential: def __init__(self): @@ -1130,7 +81,8 @@ def getPotentialFunc(self, names=[]): def totalPE(positions, box, pairs, params): totale_list = [ self.dmff_potentials[k](positions, box, pairs, params) - for k in self.dmff_potentials.keys() if (len(names) == 0 or k in names) + for k in self.dmff_potentials.keys() + if (len(names) == 0 or k in names) ] totale = jnp.sum(jnp.array(totale_list)) return totale @@ -1195,7 +147,9 @@ def createPotential(self, removeIdx = [] jaxGens = [i.name for i in self._jaxGenerators] for nf, force in enumerate(system.getForces()): - if (len(jaxForces) > 0 and force.getName() in jaxForces) or (force.getName() in jaxGens): + if (len(jaxForces) > 0 + and force.getName() in jaxForces) or (force.getName() + in jaxGens): removeIdx.append(nf) for nf in removeIdx[::-1]: system.removeForce(nf) @@ -1229,719 +183,4 @@ def update_iter(node, ref): else: node[key] = ref[key] - update_iter(self.paramtree, paramtree) - - -class HarmonicBondJaxGenerator: - def __init__(self, ff:Hamiltonian): - self.name = "HarmonicBondForce" - self.ff:Hamiltonian = ff - self.fftree:ForcefieldTree = ff.fftree - self.paramtree:Dict = ff.paramtree - - def extract(self): - """ - extract forcefield paramters from ForcefieldTree. - """ - lengths = self.fftree.get_attribs(f"{self.name}/Bond", "length") - # get_attribs will return a list of list. - ks = self.fftree.get_attribs(f"{self.name}/Bond", "k") - self.paramtree[self.name] = {} - self.paramtree[self.name]["length"] = jnp.array(lengths) - self.paramtree[self.name]["k"] = jnp.array(ks) - - def overwrite(self): - """ - update parameters in the fftree by using paramtree of this generator. - """ - self.fftree.set_attrib(f"{self.name}/Bond", "length", - self.paramtree[self.name]["length"]) - self.fftree.set_attrib(f"{self.name}/Bond", "k", - self.paramtree[self.name]["k"]) - - def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): - """ - This method will create a potential calculation kernel. It usually should do the following: - - 1. Match the corresponding bond parameters according to the atomic types at both ends of each bond. - - 2. Create a potential calculation kernel, and pass those mapped parameters to the kernel. - - 3. assign the jax potential to the _jaxPotential. - - Args: - Those args are the same as those in createSystem. - """ - - # initialize typemap - matcher = TypeMatcher(self.fftree, "HarmonicBondForce/Bond") - - map_atom1, map_atom2, map_param = [], [], [] - n_bonds = len(data.bonds) - # build map - for i in range(n_bonds): - idx1 = data.bonds[i].atom1 - idx2 = data.bonds[i].atom2 - type1 = data.atomType[data.atoms[idx1]] - type2 = data.atomType[data.atoms[idx2]] - ifFound, ifForward, nfunc = matcher.matchGeneral([type1, type2]) - if not ifFound: - raise BaseException( - f"No parameter for bond ({idx1},{type1}) - ({idx2},{type2})" - ) - map_atom1.append(idx1) - map_atom2.append(idx2) - map_param.append(nfunc) - map_atom1 = np.array(map_atom1, dtype=int) - map_atom2 = np.array(map_atom2, dtype=int) - map_param = np.array(map_param, dtype=int) - - bforce = HarmonicBondJaxForce(map_atom1, map_atom2, map_param) - - def potential_fn(positions, box, pairs, params): - return bforce.get_energy(positions, box, pairs, - params[self.name]["k"], - params[self.name]["length"]) - - self._jaxPotential = potential_fn - # self._top_data = data - - def getJaxPotential(self): - return self._jaxPotential - - -jaxGenerators["HarmonicBondForce"] = HarmonicBondJaxGenerator - - -class HarmonicAngleJaxGenerator: - def __init__(self, ff): - self.name = "HarmonicAngleForce" - self.ff = ff - self.fftree = ff.fftree - self.paramtree = ff.paramtree - - def extract(self): - angles = self.fftree.get_attribs(f"{self.name}/Angle", "angle") - ks = self.fftree.get_attribs(f"{self.name}/Angle", "k") - self.paramtree[self.name] = {} - self.paramtree[self.name]["angle"] = jnp.array(angles) - self.paramtree[self.name]["k"] = jnp.array(ks) - - def overwrite(self): - self.fftree.set_attrib(f"{self.name}/Angle", "angle", - self.paramtree[self.name]["angle"]) - self.fftree.set_attrib(f"{self.name}/Angle", "k", - self.paramtree[self.name]["k"]) - - def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): - matcher = TypeMatcher(self.fftree, "HarmonicAngleForce/Angle") - - map_atom1, map_atom2, map_atom3, map_param = [], [], [], [] - n_angles = len(data.angles) - for nangle in range(n_angles): - idx1 = data.angles[nangle][0] - idx2 = data.angles[nangle][1] - idx3 = data.angles[nangle][2] - type1 = data.atomType[data.atoms[idx1]] - type2 = data.atomType[data.atoms[idx2]] - type3 = data.atomType[data.atoms[idx3]] - ifFound, ifForward, nfunc = matcher.matchGeneral( - [type1, type2, type3]) - if not ifFound: - print( - f"No parameter for angle ({idx1},{type1}) - ({idx2},{type2}) - ({idx3},{type3})" - ) - else: - map_atom1.append(idx1) - map_atom2.append(idx2) - map_atom3.append(idx3) - map_param.append(nfunc) - map_atom1 = np.array(map_atom1, dtype=int) - map_atom2 = np.array(map_atom2, dtype=int) - map_atom3 = np.array(map_atom3, dtype=int) - map_param = np.array(map_param, dtype=int) - - aforce = HarmonicAngleJaxForce(map_atom1, map_atom2, map_atom3, - map_param) - - def potential_fn(positions, box, pairs, params): - return aforce.get_energy(positions, box, pairs, - params[self.name]["k"], - params[self.name]["angle"]) - - self._jaxPotential = potential_fn - # self._top_data = data - - def getJaxPotential(self): - return self._jaxPotential - - -jaxGenerators["HarmonicAngleForce"] = HarmonicAngleJaxGenerator - - -class PeriodicTorsionJaxGenerator: - def __init__(self, ff): - self.name = "PeriodicTorsionForce" - self.ff = ff - self.fftree = ff.fftree - self.paramtree = ff.paramtree - self.meta = {} - - self.meta["prop_order"] = defaultdict(list) - self.meta["prop_nodeidx"] = defaultdict(list) - - self.meta["impr_order"] = defaultdict(list) - self.meta["impr_nodeidx"] = defaultdict(list) - - self.max_pred_prop = 0 - self.max_pred_impr = 0 - - def extract(self): - propers = self.fftree.get_nodes("PeriodicTorsionForce/Proper") - impropers = self.fftree.get_nodes("PeriodicTorsionForce/Improper") - self.paramtree[self.name] = {} - # propers - prop_phase = defaultdict(list) - prop_k = defaultdict(list) - for nnode, node in enumerate(propers): - for key in node.attrs: - if "periodicity" in key: - order = int(key[-1]) - phase = float(node.attrs[f"phase{order}"]) - k = float(node.attrs[f"k{order}"]) - periodicity = int(node.attrs[f"periodicity{order}"]) - if self.max_pred_prop < periodicity: - self.max_pred_prop = periodicity - prop_phase[f"{periodicity}"].append(phase) - prop_k[f"{periodicity}"].append(k) - self.meta[f"prop_order"][f"{periodicity}"].append(order) - self.meta[f"prop_nodeidx"][f"{periodicity}"].append(nnode) - - self.paramtree[self.name]["prop_phase"] = {} - self.paramtree[self.name]["prop_k"] = {} - for npred in range(1, self.max_pred_prop + 1): - self.paramtree[self.name]["prop_phase"][f"{npred}"] = jnp.array( - prop_phase[f"{npred}"]) - self.paramtree[self.name]["prop_k"][f"{npred}"] = jnp.array( - prop_k[f"{npred}"]) - if self.max_pred_prop == 0: - del self.paramtree[self.name]["prop_phase"] - del self.paramtree[self.name]["prop_k"] - - # impropers - impr_phase = defaultdict(list) - impr_k = defaultdict(list) - for nnode, node in enumerate(impropers): - for key in node.attrs: - if "periodicity" in key: - order = int(key[-1]) - phase = float(node.attrs[f"phase{order}"]) - k = float(node.attrs[f"k{order}"]) - periodicity = int(node.attrs[f"periodicity{order}"]) - if self.max_pred_impr < periodicity: - self.max_pred_impr = periodicity - impr_phase[f"{periodicity}"].append(phase) - impr_k[f"{periodicity}"].append(k) - self.meta[f"impr_order"][f"{periodicity}"].append(order) - self.meta[f"impr_nodeidx"][f"{periodicity}"].append(nnode) - - self.paramtree[self.name]["impr_phase"] = {} - self.paramtree[self.name]["impr_k"] = {} - for npred in range(1, self.max_pred_impr + 1): - self.paramtree[self.name]["impr_phase"][f"{npred}"] = jnp.array( - impr_phase[f"{npred}"]) - self.paramtree[self.name]["impr_k"][f"{npred}"] = jnp.array( - impr_k[f"{npred}"]) - if self.max_pred_impr == 0: - del self.paramtree[self.name]["impr_phase"] - del self.paramtree[self.name]["impr_k"] - - def overwrite(self): - propers = self.fftree.get_nodes("PeriodicTorsionForce/Proper") - impropers = self.fftree.get_nodes("PeriodicTorsionForce/Improper") - prop_data = [{} for _ in propers] - impr_data = [{} for _ in impropers] - # make propers - for periodicity in range(1, self.max_pred_prop+1): - nterms = len( - self.paramtree[self.name][f"prop_phase"][f"{periodicity}"]) - for nitem in range(nterms): - phase = self.paramtree[ - self.name][f"prop_phase"][f"{periodicity}"][nitem] - k = self.paramtree[ - self.name][f"prop_k"][f"{periodicity}"][nitem] - nodeidx = self.meta[f"prop_nodeidx"][f"{periodicity}"][nitem] - order = self.meta[f"prop_order"][f"{periodicity}"][nitem] - prop_data[nodeidx][f"phase{order}"] = phase - prop_data[nodeidx][f"k{order}"] = k - if "prop_phase" in self.paramtree[self.name]: - self.fftree.set_node("PeriodicTorsionForce/Proper", prop_data) - - # make impropers - for periodicity in range(1, self.max_pred_impr+1): - nterms = len( - self.paramtree[self.name][f"impr_phase"][f"{periodicity}"]) - for nitem in range(nterms): - phase = self.paramtree[ - self.name][f"impr_phase"][f"{periodicity}"][nitem] - k = self.paramtree[ - self.name][f"impr_k"][f"{periodicity}"][nitem] - nodeidx = self.meta[f"impr_nodeidx"][f"{periodicity}"][nitem] - order = self.meta[f"impr_order"][f"{periodicity}"][nitem] - impr_data[nodeidx][f"phase{order}"] = phase - impr_data[nodeidx][f"k{order}"] = k - if "impr_phase" in self.paramtree[self.name]: - self.fftree.set_node("PeriodicTorsionForce/Improper", impr_data) - - def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): - proper_matcher = TypeMatcher(self.fftree, - "PeriodicTorsionForce/Proper") - map_prop_atom1 = {i: [] for i in range(1, self.max_pred_prop + 1)} - map_prop_atom2 = {i: [] for i in range(1, self.max_pred_prop + 1)} - map_prop_atom3 = {i: [] for i in range(1, self.max_pred_prop + 1)} - map_prop_atom4 = {i: [] for i in range(1, self.max_pred_prop + 1)} - map_prop_param = {i: [] for i in range(1, self.max_pred_prop + 1)} - n_matched_props = 0 - for torsion in data.propers: - types = [data.atomType[data.atoms[torsion[i]]] for i in range(4)] - ifFound, ifForward, nnode = proper_matcher.matchGeneral(types) - if not ifFound: - continue - # find terms for node - for periodicity in range(1, self.max_pred_prop + 1): - idx = findItemInList( - nnode, self.meta[f"prop_nodeidx"][f"{periodicity}"]) - if idx < 0: - continue - n_matched_props += 1 - map_prop_atom1[periodicity].append(torsion[0]) - map_prop_atom2[periodicity].append(torsion[1]) - map_prop_atom3[periodicity].append(torsion[2]) - map_prop_atom4[periodicity].append(torsion[3]) - map_prop_param[periodicity].append(idx) - - impr_matcher = TypeMatcher(self.fftree, - "PeriodicTorsionForce/Improper") - try: - ordering = self.fftree.get_attribs("PeriodicTorsionForce", - "ordering")[0] - except KeyError as e: - ordering = "default" - map_impr_atom1 = {i: [] for i in range(1, self.max_pred_impr + 1)} - map_impr_atom2 = {i: [] for i in range(1, self.max_pred_impr + 1)} - map_impr_atom3 = {i: [] for i in range(1, self.max_pred_impr + 1)} - map_impr_atom4 = {i: [] for i in range(1, self.max_pred_impr + 1)} - map_impr_param = {i: [] for i in range(1, self.max_pred_impr + 1)} - n_matched_imprs = 0 - for impr in data.impropers: - match = impr_matcher.matchImproper(impr, data, ordering=ordering) - if match is not None: - (a1, a2, a3, a4, nnode) = match - n_matched_imprs += 1 - # find terms for node - for periodicity in range(1, self.max_pred_impr + 1): - idx = findItemInList( - nnode, self.meta[f"impr_nodeidx"][f"{periodicity}"]) - if idx < 0: - continue - if ordering == 'smirnoff': - # Add all torsions in trefoil - map_impr_atom1[periodicity].append(a1) - map_impr_atom2[periodicity].append(a2) - map_impr_atom3[periodicity].append(a3) - map_impr_atom4[periodicity].append(a4) - map_impr_param[periodicity].append(idx) - map_impr_atom1[periodicity].append(a1) - map_impr_atom2[periodicity].append(a3) - map_impr_atom3[periodicity].append(a4) - map_impr_atom4[periodicity].append(a2) - map_impr_param[periodicity].append(idx) - map_impr_atom1[periodicity].append(a1) - map_impr_atom2[periodicity].append(a4) - map_impr_atom3[periodicity].append(a2) - map_impr_atom4[periodicity].append(a3) - map_impr_param[periodicity].append(idx) - else: - map_impr_atom1[periodicity].append(a1) - map_impr_atom2[periodicity].append(a2) - map_impr_atom3[periodicity].append(a3) - map_impr_atom4[periodicity].append(a4) - map_impr_param[periodicity].append(idx) - - props = [ - PeriodicTorsionJaxForce(jnp.array(map_prop_atom1[p], dtype=int), - jnp.array(map_prop_atom2[p], dtype=int), - jnp.array(map_prop_atom3[p], dtype=int), - jnp.array(map_prop_atom4[p], dtype=int), - jnp.array(map_prop_param[p], dtype=int), p) - for p in range(1, self.max_pred_prop + 1) - ] - imprs = [ - PeriodicTorsionJaxForce(jnp.array(map_impr_atom1[p], dtype=int), - jnp.array(map_impr_atom2[p], dtype=int), - jnp.array(map_impr_atom3[p], dtype=int), - jnp.array(map_impr_atom4[p], dtype=int), - jnp.array(map_impr_param[p], dtype=int), p) - for p in range(1, self.max_pred_impr + 1) - ] - - def potential_fn(positions, box, pairs, params): - prop_sum = sum([ - props[i].get_energy( - positions, box, pairs, - params["PeriodicTorsionForce"]["prop_k"][f"{i+1}"], - params["PeriodicTorsionForce"]["prop_phase"][f"{i+1}"]) - for i in range(self.max_pred_prop) - ]) - impr_sum = sum([ - imprs[i].get_energy( - positions, box, pairs, - params["PeriodicTorsionForce"]["impr_k"][f"{i+1}"], - params["PeriodicTorsionForce"]["impr_phase"][f"{i+1}"]) - for i in range(self.max_pred_impr) - ]) - - return prop_sum + impr_sum - - self._jaxPotential = potential_fn - - def getJaxPotential(self): - return self._jaxPotential - - -jaxGenerators["PeriodicTorsionForce"] = PeriodicTorsionJaxGenerator - - -class NonbondedJaxGenerator: - def __init__(self, ff): - self.name = "NonbondedForce" - self.ff = ff - self.fftree = ff.fftree - self.paramtree = ff.paramtree - self.paramtree[self.name] = {} - self.paramtree[self.name]["sigfix"] = jnp.array([]) - self.paramtree[self.name]["epsfix"] = jnp.array([]) - - self.from_force = [] - self.from_residue = [] - self.ra2idx = {} - self.idx2rai = {} - - def extract(self): - self.from_residue = self.fftree.get_attribs( - "NonbondedForce/UseAttributeFromResidue", "name") - self.from_force = [ - i for i in ["charge", "sigma", "epsilon"] - if i not in self.from_residue - ] - # Build per-atom array for from_force - for prm in self.from_force: - vals = self.fftree.get_attribs("NonbondedForce/Atom", prm) - self.paramtree[self.name][prm] = jnp.array(vals) - # Build per-atom array for from_residue - residues = self.fftree.get_nodes("Residues/Residue") - resvals = {k: [] for k in self.from_residue} - for resnode in residues: - resname = resnode.attrs["name"] - resvals[resname] = [] - atomname = resnode.get_attribs("Atom", "name") - shift = len(self.ra2idx) - for natom, aname in enumerate(atomname): - self.ra2idx[(resname, aname)] = shift + natom - self.idx2rai[shift + natom] = (resname, atomname, natom) - for prm in self.from_residue: - atomval = resnode.get_attribs("Atom", prm) - resvals[prm].extend(atomval) - for prm in self.from_residue: - self.paramtree[self.name][prm] = jnp.array(resvals[prm]) - # Build coulomb14scale and lj14scale - coulomb14scale, lj14scale = self.fftree.get_attribs("NonbondedForce", - ["coulomb14scale", "lj14scale"])[0] - self.paramtree[self.name]["coulomb14scale"] = jnp.array([coulomb14scale]) - self.paramtree[self.name]["lj14scale"] = jnp.array([lj14scale]) - - def overwrite(self): - # write coulomb14scale - self.fftree.set_attrib("NonbondedForce", "coulomb14scale", - self.paramtree[self.name]["coulomb14scale"]) - # write lj14scale - self.fftree.set_attrib("NonbondedForce", "lj14scale", - self.paramtree[self.name]["lj14scale"]) - # write prm from force - for prm in self.from_force: - self.fftree.set_attrib("NonbondedForce/Atom", prm, - self.paramtree[self.name][prm]) - # write prm from residue - residues = self.fftree.get_nodes("Residues/Residue") - for prm in self.from_residue: - vals = self.paramtree[self.name][prm] - data = [] - for idx in range(vals.shape[0]): - rname, atomname, aidx = self.idx2rai[idx] - data.append((rname, aidx, vals[idx])) - - for resnode in residues: - tmp = sorted( - [d for d in data if d[0] == resnode.attrs["name"]], - key=lambda x: x[1]) - resnode.set_attrib("Atom", prm, [t[2] for t in tmp]) - - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, - args): - methodMap = { - app.NoCutoff: "NoCutoff", - app.CutoffPeriodic: "CutoffPeriodic", - app.CutoffNonPeriodic: "CutoffNonPeriodic", - app.PME: "PME", - } - if nonbondedMethod not in methodMap: - raise DMFFException("Illegal nonbonded method for NonbondedForce") - isNoCut = False - if nonbondedMethod is app.NoCutoff: - isNoCut = True - - mscales_coul = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0, - 1.0]) # mscale for PME - mscales_coul = mscales_coul.at[2].set( - self.paramtree[self.name]["coulomb14scale"][0]) - mscales_lj = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0, 1.0]) # mscale for LJ - mscales_lj = mscales_lj.at[2].set( - self.paramtree[self.name]["lj14scale"][0]) - - # Coulomb: only support PME for now - # set PBC - if nonbondedMethod not in [app.NoCutoff, app.CutoffNonPeriodic]: - ifPBC = True - else: - ifPBC = False - - nbmatcher = TypeMatcher(self.fftree, "NonbondedForce/Atom") - # load LJ from types - maps = {} - for prm in self.from_force: - maps[prm] = [] - for atom in data.atoms: - atype = data.atomType[atom] - ifFound, _, nnode = nbmatcher.matchGeneral([atype]) - if not ifFound: - raise DMFFException( - "AtomType of %s mismatched in NonbondedForce" % - (str(atom))) - maps[prm].append(nnode) - maps[prm] = jnp.array(maps[prm], dtype=int) - - for prm in self.from_residue: - maps[prm] = [] - for atom in data.atoms: - resname, aname = atom.residue.name, atom.name - maps[prm].append(self.ra2idx[(resname, aname)]) - # TODO: implement NBFIX - map_nbfix = [] - map_nbfix = np.array(map_nbfix, dtype=int).reshape((-1, 2)) - - self.covalent_map = build_covalent_map(data, 6) - - if unit.is_quantity(nonbondedCutoff): - r_cut = nonbondedCutoff.value_in_unit(unit.nanometer) - else: - r_cut = nonbondedCutoff - if "switchDistance" in args and args["switchDistance"] is not None: - r_switch = args["switchDistance"] - r_switch = (r_switch if not unit.is_quantity(r_switch) else - r_switch.value_in_unit(unit.nanometer)) - ifSwitch = True - else: - r_switch = r_cut - ifSwitch = False - - # PME Settings - if nonbondedMethod is app.PME: - a, b, c = system.getDefaultPeriodicBoxVectors() - box = jnp.array([a._value, b._value, c._value]) - self.ethresh = args.get("ethresh", 1e-6) - self.coeff_method = args.get("PmeCoeffMethod", "openmm") - self.fourier_spacing = args.get("PmeSpacing", 0.1) - kappa, K1, K2, K3 = setup_ewald_parameters(r_cut, self.ethresh, - box, - self.fourier_spacing, - self.coeff_method) - - map_lj = jnp.array(maps["sigma"]) - map_nbfix = jnp.array(map_nbfix) - map_charge = jnp.array(maps["charge"]) - - # Free Energy Settings # - isFreeEnergy = args.get("isFreeEnergy", False) - if isFreeEnergy: - vdwLambda = args.get("vdwLambda", 0.0) - coulLambda = args.get("coulLambda", 0.0) - ifStateA = args.get("ifStateA", True) - - # soft-cores - vdwSoftCore = args.get("vdwSoftCore", False) - coulSoftCore = args.get("coulSoftCore", False) - scAlpha = args.get("scAlpha", 0.0) - scSigma = args.get("scSigma", 0.0) - - # couple - coupleIndex = args.get("coupleIndex", []) - if len(coupleIndex) > 0: - coupleMask = [False for _ in range(len(data.atoms))] - for atomIndex in coupleIndex: - coupleMask[atomIndex] = True - coupleMask = jnp.array(coupleMask, dtype=bool) - else: - coupleMask = None - - if not isFreeEnergy: - ljforce = LennardJonesForce(r_switch, - r_cut, - map_lj, - map_nbfix, - isSwitch=ifSwitch, - isPBC=ifPBC, - isNoCut=isNoCut) - else: - ljforce = LennardJonesFreeEnergyForce(r_switch, - r_cut, - map_lj, - map_nbfix, - isSwitch=ifSwitch, - isPBC=ifPBC, - isNoCut=isNoCut, - feLambda=vdwLambda, - coupleMask=coupleMask, - useSoftCore=vdwSoftCore, - ifStateA=ifStateA, - sc_alpha=scAlpha, - sc_sigma=scSigma) - - ljenergy = ljforce.generate_get_energy() - - # dispersion correction - useDispersionCorrection = args.get("useDispersionCorrection", False) - if useDispersionCorrection: - numTypes = self.paramtree[self.name]["sigma"].shape[0] - countVec = np.zeros(numTypes, dtype=int) - countMat = np.zeros((numTypes, numTypes), dtype=int) - types, count = np.unique(map_lj, return_counts=True) - - for typ, cnt in zip(types, count): - countVec[typ] += cnt - for i in range(numTypes): - for j in range(i, numTypes): - if i != j: - countMat[i, j] = countVec[i] * countVec[j] - else: - countMat[i, i] = countVec[i] * (countVec[i] - 1) // 2 - assert np.sum(countMat) == len(map_lj) * (len(map_lj) - 1) // 2 - - colv_pairs = np.argwhere( - np.logical_and(self.covalent_map > 0, self.covalent_map <= 3)) - for pair in colv_pairs: - if pair[0] <= pair[1]: - tmp = (map_lj[pair[0]], map_lj[pair[1]]) - t1, t2 = min(tmp), max(tmp) - countMat[t1, t2] -= 1 - - if not isFreeEnergy: - ljDispCorrForce = LennardJonesLongRangeForce( - r_cut, map_lj, map_nbfix, countMat) - else: - ljDispCorrForce = LennardJonesLongRangeFreeEnergyForce( - r_cut, map_lj, map_nbfix, countMat, vdwLambda, ifStateA, - coupleMask) - ljDispEnergyFn = ljDispCorrForce.generate_get_energy() - - if not isFreeEnergy: - if nonbondedMethod is not app.PME: - # do not use PME - if nonbondedMethod in [ - app.CutoffPeriodic, app.CutoffNonPeriodic - ]: - # use Reaction Field - coulforce = CoulReactionFieldForce(r_cut, - map_charge, - isPBC=ifPBC) - if nonbondedMethod is app.NoCutoff: - # use NoCutoff - coulforce = CoulNoCutoffForce(map_charge) - else: - coulforce = CoulombPMEForce(r_cut, map_charge, kappa, - (K1, K2, K3)) - else: - assert nonbondedMethod is app.PME, "Only PME is supported in free energy calculations" - coulforce = CoulombPMEFreeEnergyForce(r_cut, - map_charge, - kappa, (K1, K2, K3), - coulLambda, - ifStateA=ifStateA, - coupleMask=coupleMask, - useSoftCore=coulSoftCore, - sc_alpha=scAlpha, - sc_sigma=scSigma) - - coulenergy = coulforce.generate_get_energy() - - if not isFreeEnergy: - - def potential_fn(positions, box, pairs, params): - - # check whether args passed into potential_fn are jnp.array and differentiable - # note this check will be optimized away by jit - # it is jit-compatiable - isinstance_jnp(positions, box, params) - - ljE = ljenergy(positions, box, pairs, - params[self.name]["epsilon"], - params[self.name]["sigma"], - params[self.name]["epsfix"], - params[self.name]["sigfix"], mscales_lj) - coulE = coulenergy(positions, box, pairs, - params[self.name]["charge"], mscales_coul) - - if useDispersionCorrection: - ljDispEnergy = ljDispEnergyFn(box, - params[self.name]['epsilon'], - params[self.name]['sigma'], - params[self.name]['epsfix'], - params[self.name]['sigfix']) - - return ljE + coulE + ljDispEnergy - else: - return ljE + coulE - - self._jaxPotential = potential_fn - else: - # Free Energy - @jit_condition() - def potential_fn(positions, box, pairs, params, vdwLambda, - coulLambda): - ljE = ljenergy(positions, box, pairs, - params[self.name]["epsilon"], - params[self.name]["sigma"], - params[self.name]["epsfix"], - params[self.name]["sigfix"], mscales_lj, - vdwLambda) - coulE = coulenergy(positions, box, pairs, - params[self.name]["charge"], mscales_coul, - coulLambda) - - if useDispersionCorrection: - ljDispEnergy = ljDispEnergyFn(box, - params[self.name]['epsilon'], - params[self.name]['sigma'], - params[self.name]['epsfix'], - params[self.name]['sigfix'], - vdwLambda) - return ljE + coulE + ljDispEnergy - else: - return ljE + coulE - - self._jaxPotential = potential_fn - - def getJaxPotential(self): - return self._jaxPotential - - -jaxGenerators["NonbondedForce"] = NonbondedJaxGenerator + update_iter(self.paramtree, paramtree) \ No newline at end of file diff --git a/dmff/generators/__init__.py b/dmff/generators/__init__.py new file mode 100644 index 000000000..7d7146486 --- /dev/null +++ b/dmff/generators/__init__.py @@ -0,0 +1,3 @@ +print("IN API") +from .admp import * +from .classical import * diff --git a/dmff/generators/admp.py b/dmff/generators/admp.py new file mode 100644 index 000000000..4740bffeb --- /dev/null +++ b/dmff/generators/admp.py @@ -0,0 +1,1111 @@ +import sys +import linecache +import itertools +from collections import defaultdict +from typing import Dict +import xml.etree.ElementTree as ET +from copy import deepcopy +import warnings + +import numpy as np +import jax.numpy as jnp + +import openmm as mm +import openmm.app as app +import openmm.app.element as elem +import openmm.unit as unit + +import dmff +from dmff.api import Hamiltonian +from dmff.admp.disp_pme import ADMPDispPmeForce +from dmff.admp.multipole import convert_cart2harm, convert_harm2cart +from dmff.admp.pairwise import (TT_damping_qq_c6_kernel, + generate_pairwise_interaction, + slater_disp_damping_kernel, slater_sr_kernel, + TT_damping_qq_kernel) +from dmff.admp.pme import ADMPPmeForce, setup_ewald_parameters +from dmff.utils import jit_condition, isinstance_jnp, DMFFException, findItemInList +from dmff.fftree import ForcefieldTree, XMLParser, TypeMatcher +from collections import defaultdict + + +class ADMPDispGenerator: + def __init__(self, ff): + + self.name = "ADMPDispForce" + self.ff = ff + self.fftree = ff.fftree + self.paramtree = ff.paramtree + + # default params + self._jaxPotential = None + self.types = [] + self.ethresh = 5e-4 + self.pmax = 10 + + def extract(self): + + mScales = [ + self.fftree.get_attribs(f'{self.name}', f'mScale1{i}')[0] + for i in range(2, 7) + ] + mScales.append(1.0) + self.paramtree[self.name] = {} + self.paramtree[self.name]['mScales'] = jnp.array(mScales) + + ABQC = self.fftree.get_attribs(f'{self.name}/Atom', + ['A', 'B', 'Q', 'C6', 'C8', 'C10']) + + ABQC = np.array(ABQC) + A = ABQC[:, 0] + B = ABQC[:, 1] + Q = ABQC[:, 2] + C6 = ABQC[:, 3] + C8 = ABQC[:, 4] + C10 = ABQC[:, 5] + + self.paramtree[self.name]['A'] = jnp.array(A) + self.paramtree[self.name]['B'] = jnp.array(B) + self.paramtree[self.name]['Q'] = jnp.array(Q) + self.paramtree[self.name]['C6'] = jnp.array(C6) + self.paramtree[self.name]['C8'] = jnp.array(C8) + self.paramtree[self.name]['C10'] = jnp.array(C10) + + atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', f'type') + if type(atomTypes[0]) != str: + self.atomTypes = np.array(atomTypes, dtype=int).astype(str) + else: + self.atomTypes = np.array(atomTypes) + + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, + args): + + methodMap = { + app.CutoffPeriodic: "CutoffPeriodic", + app.NoCutoff: "NoCutoff", + app.PME: "PME", + } + if nonbondedMethod not in methodMap: + raise ValueError("Illegal nonbonded method for ADMPDispForce") + if nonbondedMethod is app.CutoffPeriodic: + self.lpme = False + else: + self.lpme = True + + n_atoms = len(data.atoms) + # build index map + map_atomtype = np.zeros(n_atoms, dtype=int) + for i in range(n_atoms): + atype = data.atomType[data.atoms[i]] + map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] + self.map_atomtype = map_atomtype + # build covalent map + self.covalent_map = build_covalent_map(data, 6) + # here box is only used to setup ewald parameters, no need to be differentiable + a, b, c = system.getDefaultPeriodicBoxVectors() + box = jnp.array([a._value, b._value, c._value]) * 10 + # get the admp calculator + rc = nonbondedCutoff.value_in_unit(unit.angstrom) + + # get calculator + if "ethresh" in args: + self.ethresh = args["ethresh"] + + Force_DispPME = ADMPDispPmeForce(box, + rc, + self.ethresh, + self.pmax, + lpme=self.lpme) + self.disp_pme_force = Force_DispPME + pot_fn_lr = Force_DispPME.get_energy + pot_fn_sr = generate_pairwise_interaction(TT_damping_qq_c6_kernel, + static_args={}) + + def potential_fn(positions, box, pairs, params): + params = params[self.name] + mScales = params["mScales"] + a_list = (params["A"][map_atomtype] / 2625.5 + ) # kj/mol to au, as expected by TT_damping kernel + b_list = params["B"][map_atomtype] * 0.0529177249 # nm^-1 to au + q_list = params["Q"][map_atomtype] + c6_list = jnp.sqrt(params["C6"][map_atomtype] * 1e6) + c8_list = jnp.sqrt(params["C8"][map_atomtype] * 1e8) + c10_list = jnp.sqrt(params["C10"][map_atomtype] * 1e10) + c_list = jnp.vstack((c6_list, c8_list, c10_list)) + + E_sr = pot_fn_sr(positions, box, pairs, mScales, a_list, b_list, + q_list, c_list[0]) + E_lr = pot_fn_lr(positions, box, pairs, c_list.T, mScales) + return E_sr - E_lr + + self._jaxPotential = potential_fn + # self._top_data = data + + def overwrite(self): + + self.fftree.set_attrib(f'{self.name}', 'mScale12', + [self.paramtree[self.name]['mScales'][0]]) + self.fftree.set_attrib(f'{self.name}', 'mScale13', + [self.paramtree[self.name]['mScales'][1]]) + self.fftree.set_attrib(f'{self.name}', 'mScale14', + [self.paramtree[self.name]['mScales'][2]]) + self.fftree.set_attrib(f'{self.name}', 'mScale15', + [self.paramtree[self.name]['mScales'][3]]) + self.fftree.set_attrib(f'{self.name}', 'mScale16', + [self.paramtree[self.name]['mScales'][4]]) + + self.fftree.set_attrib(f'{self.name}/Atom', 'A', + [self.paramtree[self.name]['A']]) + self.fftree.set_attrib(f'{self.name}/Atom', 'B', + [self.paramtree[self.name]['B']]) + self.fftree.set_attrib(f'{self.name}/Atom', 'Q', + [self.paramtree[self.name]['Q']]) + self.fftree.set_attrib(f'{self.name}/Atom', 'C6', + [self.paramtree[self.name]['C6']]) + self.fftree.set_attrib(f'{self.name}/Atom', 'C8', + [self.paramtree[self.name]['C8']]) + self.fftree.set_attrib(f'{self.name}/Atom', 'C10', + [self.paramtree[self.name]['C10']]) + + def getJaxPotential(self): + return self._jaxPotential + + +dmff.api.jaxGenerators['ADMPDispForce'] = ADMPDispGenerator + + +class ADMPDispPmeGenerator: + r""" + This one computes the undamped C6/C8/C10 interactions + u = \sum_{ij} c6/r^6 + c8/r^8 + c10/r^10 + """ + def __init__(self, ff): + self.ff = ff + self.fftree = ff.fftree + self.paramtree = ff.paramtree + + self.params = {"C6": [], "C8": [], "C10": []} + self._jaxPotential = None + self.atomTypes = None + self.ethresh = 5e-4 + self.pmax = 10 + self.name = "ADMPDispPmeForce" + + def extract(self): + + mScales = [ + self.fftree.get_attribs(f'{self.name}', f'mScale1{i}')[0] + for i in range(2, 7) + ] + mScales.append(1.0) + + self.paramtree[self.name] = {} + self.paramtree[self.name]['mScales'] = jnp.array(mScales) + + C6 = self.fftree.get_attribs(f'{self.name}/Atom', f'C6') + C8 = self.fftree.get_attribs(f'{self.name}/Atom', f'C8') + C10 = self.fftree.get_attribs(f'{self.name}/Atom', f'C10') + + self.paramtree[self.name]['C6'] = jnp.array(C6) + self.paramtree[self.name]['C8'] = jnp.array(C8) + self.paramtree[self.name]['C10'] = jnp.array(C10) + + atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', f'type') + if type(atomTypes[0]) != str: + self.atomTypes = np.array(atomTypes, dtype=int).astype(str) + else: + self.atomTypes = np.array(atomTypes) + + def overwrite(self): + + self.fftree.set_attrib(f'{self.name}', 'mScale12', + [self.paramtree[self.name]['mScales'][0]]) + self.fftree.set_attrib(f'{self.name}', 'mScale13', + [self.paramtree[self.name]['mScales'][1]]) + self.fftree.set_attrib(f'{self.name}', 'mScale14', + [self.paramtree[self.name]['mScales'][2]]) + self.fftree.set_attrib(f'{self.name}', 'mScale15', + [self.paramtree[self.name]['mScales'][3]]) + self.fftree.set_attrib(f'{self.name}', 'mScale16', + [self.paramtree[self.name]['mScales'][4]]) + + self.fftree.set_attrib(f'{self.name}/Atom', 'C6', + self.paramtree[self.name]['C6']) + self.fftree.set_attrib(f'{self.name}/Atom', 'C8', + self.paramtree[self.name]['C8']) + self.fftree.set_attrib(f'{self.name}/Atom', 'C10', + self.paramtree[self.name]['C10']) + + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, + args): + methodMap = { + app.CutoffPeriodic: "CutoffPeriodic", + app.NoCutoff: "NoCutoff", + app.PME: "PME", + } + if nonbondedMethod not in methodMap: + raise ValueError("Illegal nonbonded method for ADMPDispPmeForce") + if nonbondedMethod is app.CutoffPeriodic: + self.lpme = False + else: + self.lpme = True + + n_atoms = len(data.atoms) + # build index map + map_atomtype = np.zeros(n_atoms, dtype=int) + for i in range(n_atoms): + atype = data.atomType[data.atoms[i]] + map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] + self.map_atomtype = map_atomtype + + # build covalent map + self.covalent_map = build_covalent_map(data, 6) + + # here box is only used to setup ewald parameters, no need to be differentiable + a, b, c = system.getDefaultPeriodicBoxVectors() + box = jnp.array([a._value, b._value, c._value]) * 10 + # get the admp calculator + rc = nonbondedCutoff.value_in_unit(unit.angstrom) + + # get calculator + if "ethresh" in args: + self.ethresh = args["ethresh"] + + disp_force = ADMPDispPmeForce(box, rc, self.ethresh, self.pmax, + self.lpme) + self.disp_force = disp_force + pot_fn_lr = disp_force.get_energy + + def potential_fn(positions, box, pairs, params): + params = params[self.name] + mScales = params["mScales"] + C6_list = params["C6"][map_atomtype] * 1e6 # to kj/mol * A**6 + C8_list = params["C8"][map_atomtype] * 1e8 + C10_list = params["C10"][map_atomtype] * 1e10 + c6_list = jnp.sqrt(C6_list) + c8_list = jnp.sqrt(C8_list) + c10_list = jnp.sqrt(C10_list) + c_list = jnp.vstack((c6_list, c8_list, c10_list)) + E_lr = pot_fn_lr(positions, box, pairs, c_list.T, mScales) + return -E_lr + + self._jaxPotential = potential_fn + # self._top_data = data + + def getJaxPotential(self): + return self._jaxPotential + + +dmff.api.jaxGenerators['ADMPDispPmeForce'] = ADMPDispPmeGenerator + + +class QqTtDampingGenerator: + r""" + This one calculates the tang-tonnies damping of charge-charge interaction + E = \sum_ij exp(-B*r)*(1+B*r)*q_i*q_j/r + """ + def __init__(self, ff): + self.ff = ff + self.fftree = ff.fftree + self._jaxPotential = None + self.paramtree = ff.paramtree + self._jaxPotnetial = None + self.name = "QqTtDampingForce" + + def extract(self): + # get mscales + mScales = [ + self.fftree.get_attribs(f'{self.name}', f'mScale1{i}')[0] + for i in range(2, 7) + ] + mScales.append(1.0) + self.paramtree[self.name] = {} + self.paramtree[self.name]['mScales'] = jnp.array(mScales) + # get atomtypes + atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', f'type') + if type(atomTypes[0]) != str: + self.atomTypes = np.array(atomTypes, dtype=int).astype(str) + else: + self.atomTypes = np.array(atomTypes) + # get atomic parameters + B = self.fftree.get_attribs(f'{self.name}/Atom', f'B') + Q = self.fftree.get_attribs(f'{self.name}/Atom', f'Q') + self.paramtree[self.name]['B'] = jnp.array(B) + self.paramtree[self.name]['Q'] = jnp.array(Q) + + def overwrite(self): + + self.fftree.set_attrib(f'{self.name}', 'mScale12', + [self.paramtree[self.name]['mScales'][0]]) + self.fftree.set_attrib(f'{self.name}', 'mScale13', + [self.paramtree[self.name]['mScales'][1]]) + self.fftree.set_attrib(f'{self.name}', 'mScale14', + [self.paramtree[self.name]['mScales'][2]]) + self.fftree.set_attrib(f'{self.name}', 'mScale15', + [self.paramtree[self.name]['mScales'][3]]) + self.fftree.set_attrib(f'{self.name}', 'mScale16', + [self.paramtree[self.name]['mScales'][4]]) + + self.fftree.set_attrib(f'{self.name}/Atom', 'B', + self.paramtree[self.name]['B']) + self.fftree.set_attrib(f'{self.name}/Atom', 'Q', + self.paramtree[self.name]['Q']) + + # on working + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, + args): + + n_atoms = len(data.atoms) + # build index map + map_atomtype = np.zeros(n_atoms, dtype=int) + for i in range(n_atoms): + atype = data.atomType[data.atoms[i]] + map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] + self.map_atomtype = map_atomtype + + # build covalent map + self.covalent_map = build_covalent_map(data, 6) + + pot_fn_sr = generate_pairwise_interaction(TT_damping_qq_kernel, + static_args={}) + + def potential_fn(positions, box, pairs, params): + params = params[self.name] + mScales = params["mScales"] + b_list = params["B"][map_atomtype] / 10 # convert to A^-1 + q_list = params["Q"][map_atomtype] + + E_sr = pot_fn_sr(positions, box, pairs, mScales, b_list, q_list) + return E_sr + + self._jaxPotential = potential_fn + + def getJaxPotential(self): + return self._jaxPotential + + +# register all parsers +dmff.api.jaxGenerators['QqTtDampingForce'] = QqTtDampingGenerator + + +class SlaterDampingGenerator: + r""" + This one computes the slater-type damping function for c6/c8/c10 dispersion + E = \sum_ij (f6-1)*c6/r6 + (f8-1)*c8/r8 + (f10-1)*c10/r10 + fn = f_tt(x, n) + x = br - (2*br2 + 3*br) / (br2 + 3*br + 3) + """ + def __init__(self, ff): + self.name = "SlaterDampingForce" + self.ff = ff + self.fftree = ff.fftree + self.paramtree = ff.paramtree + self._jaxPotential = None + + def extract(self): + # get mscales + mScales = [ + self.fftree.get_attribs(f'{self.name}', f'mScale1{i}')[0] + for i in range(2, 7) + ] + mScales.append(1.0) + self.paramtree[self.name] = {} + self.paramtree[self.name]['mScales'] = jnp.array(mScales) + # get atomtypes + atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', f'type') + if type(atomTypes[0]) != str: + self.atomTypes = np.array(atomTypes, dtype=int).astype(str) + else: + self.atomTypes = np.array(atomTypes) + # get atomic parameters + B = self.fftree.get_attribs(f'{self.name}/Atom', f'B') + C6 = self.fftree.get_attribs(f'{self.name}/Atom', f'C6') + C8 = self.fftree.get_attribs(f'{self.name}/Atom', f'C8') + C10 = self.fftree.get_attribs(f'{self.name}/Atom', f'C10') + self.paramtree[self.name]['B'] = jnp.array(B) + self.paramtree[self.name]['C6'] = jnp.array(C6) + self.paramtree[self.name]['C8'] = jnp.array(C8) + self.paramtree[self.name]['C10'] = jnp.array(C10) + + def overwrite(self): + + self.fftree.set_attrib(f'{self.name}', 'mScale12', + [self.paramtree[self.name]['mScales'][0]]) + self.fftree.set_attrib(f'{self.name}', 'mScale13', + [self.paramtree[self.name]['mScales'][1]]) + self.fftree.set_attrib(f'{self.name}', 'mScale14', + [self.paramtree[self.name]['mScales'][2]]) + self.fftree.set_attrib(f'{self.name}', 'mScale15', + [self.paramtree[self.name]['mScales'][3]]) + self.fftree.set_attrib(f'{self.name}', 'mScale16', + [self.paramtree[self.name]['mScales'][4]]) + + self.fftree.set_attrib(f'{self.name}/Atom', 'B', + [self.paramtree[self.name]['B']]) + self.fftree.set_attrib(f'{self.name}/Atom', 'C6', + [self.paramtree[self.name]['C6']]) + self.fftree.set_attrib(f'{self.name}/Atom', 'C8', + [self.paramtree[self.name]['C8']]) + self.fftree.set_attrib(f'{self.name}/Atom', 'C10', + [self.paramtree[self.name]['C10']]) + + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, + args): + + n_atoms = len(data.atoms) + # build index map + map_atomtype = np.zeros(n_atoms, dtype=int) + for i in range(n_atoms): + atype = data.atomType[data.atoms[i]] + map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] + self.map_atomtype = map_atomtype + # build covalent map + self.covalent_map = build_covalent_map(data, 6) + + # WORKING + pot_fn_sr = generate_pairwise_interaction(slater_disp_damping_kernel, + static_args={}) + + def potential_fn(positions, box, pairs, params): + params = params[self.name] + mScales = params["mScales"] + b_list = params["B"][map_atomtype] / 10 # convert to A^-1 + c6_list = jnp.sqrt(params["C6"][map_atomtype] * + 1e6) # to kj/mol * A**6 + c8_list = jnp.sqrt(params["C8"][map_atomtype] * 1e8) + c10_list = jnp.sqrt(params["C10"][map_atomtype] * 1e10) + E_sr = pot_fn_sr(positions, box, pairs, mScales, b_list, c6_list, + c8_list, c10_list) + return E_sr + + self._jaxPotential = potential_fn + # self._top_data = data + + def getJaxPotential(self): + return self._jaxPotential + + +dmff.api.jaxGenerators['SlaterDampingForce'] = SlaterDampingGenerator + + +class SlaterExGenerator: + r""" + This one computes the Slater-ISA type exchange interaction + u = \sum_ij A * (1/3*(Br)^2 + Br + 1) + """ + def __init__(self, ff): + self.name = "SlaterExForce" + self.ff = ff + self.fftree = ff.fftree + self.paramtree = ff.paramtree + self._jaxPotential = None + + def extract(self): + # get mscales + mScales = [ + self.fftree.get_attribs(f'{self.name}', f'mScale1{i}')[0] + for i in range(2, 7) + ] + mScales.append(1.0) + self.paramtree[self.name] = {} + self.paramtree[self.name]['mScales'] = jnp.array(mScales) + # get atomtypes + atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', f'type') + if type(atomTypes[0]) != str: + self.atomTypes = np.array(atomTypes, dtype=int).astype(str) + else: + self.atomTypes = np.array(atomTypes) + # get atomic parameters + A = self.fftree.get_attribs(f'{self.name}/Atom', f'A') + B = self.fftree.get_attribs(f'{self.name}/Atom', f'B') + self.paramtree[self.name]['A'] = jnp.array(A) + self.paramtree[self.name]['B'] = jnp.array(B) + + def overwrite(self): + + self.fftree.set_attrib(f'{self.name}', 'mScale12', + [self.paramtree[self.name]['mScales'][0]]) + self.fftree.set_attrib(f'{self.name}', 'mScale13', + [self.paramtree[self.name]['mScales'][1]]) + self.fftree.set_attrib(f'{self.name}', 'mScale14', + [self.paramtree[self.name]['mScales'][2]]) + self.fftree.set_attrib(f'{self.name}', 'mScale15', + [self.paramtree[self.name]['mScales'][3]]) + self.fftree.set_attrib(f'{self.name}', 'mScale16', + [self.paramtree[self.name]['mScales'][4]]) + + self.fftree.set_attrib(f'{self.name}/Atom', 'A', + [self.paramtree[self.name]['A']]) + self.fftree.set_attrib(f'{self.name}/Atom', 'B', + [self.paramtree[self.name]['B']]) + + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, + args): + + n_atoms = len(data.atoms) + # build index map + map_atomtype = np.zeros(n_atoms, dtype=int) + for i in range(n_atoms): + atype = data.atomType[data.atoms[i]] + map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] + self.map_atomtype = map_atomtype + # build covalent map + self.covalent_map = build_covalent_map(data, 6) + + pot_fn_sr = generate_pairwise_interaction(slater_sr_kernel, + static_args={}) + + def potential_fn(positions, box, pairs, params): + params = params[self.name] + mScales = params["mScales"] + a_list = params["A"][map_atomtype] + b_list = params["B"][map_atomtype] / 10 # nm^-1 to A^-1 + + return pot_fn_sr(positions, box, pairs, mScales, a_list, b_list) + + self._jaxPotential = potential_fn + # self._top_data = data + + def getJaxPotential(self): + return self._jaxPotential + + +dmff.api.jaxGenerators["SlaterExForce"] = SlaterExGenerator + + +# Here are all the short range "charge penetration" terms +# They all have the exchange form +class SlaterSrEsGenerator(SlaterExGenerator): + def __init__(self, ff): + super().__init__(ff) + self.name = "SlaterSrEsForce" + + +class SlaterSrPolGenerator(SlaterExGenerator): + def __init__(self, ff): + super().__init__(ff) + self.name = "SlaterSrPolForce" + + +class SlaterSrDispGenerator(SlaterExGenerator): + def __init__(self, ff): + super().__init__(ff) + self.name = "SlaterSrDispForce" + + +class SlaterDhfGenerator(SlaterExGenerator): + def __init__(self, ff): + super().__init__(ff) + self.name = "SlaterDhfForce" + + +# register all parsers +dmff.api.jaxGenerators["SlaterSrEsForce"] = SlaterSrEsGenerator +dmff.api.jaxGenerators["SlaterSrPolForce"] = SlaterSrPolGenerator +dmff.api.jaxGenerators["SlaterSrDispForce"] = SlaterSrDispGenerator +dmff.api.jaxGenerators["SlaterDhfForce"] = SlaterDhfGenerator + + +class ADMPPmeGenerator: + def __init__(self, ff): + + self.name = 'ADMPPmeForce' + self.ff = ff + self.fftree = ff.fftree + self.paramtree = ff.paramtree + + # default params + self._jaxPotential = None + self.types = [] + self.ethresh = 5e-4 + self.step_pol = None + self.lpol = False + self.ref_dip = "" + + def extract(self): + + self.lmax = self.fftree.get_attribs(f'{self.name}', + 'lmax')[0] # return [lmax] + + mScales = [ + self.fftree.get_attribs(f'{self.name}', f'mScale1{i}')[0] + for i in range(2, 7) + ] + pScales = [ + self.fftree.get_attribs(f'{self.name}', f'pScale1{i}')[0] + for i in range(2, 7) + ] + dScales = [ + self.fftree.get_attribs(f'{self.name}', f'dScale1{i}')[0] + for i in range(2, 7) + ] + + # make sure the last digit is 1.0 + mScales.append(1.0) + pScales.append(1.0) + dScales.append(1.0) + + self.paramtree[self.name] = {} + self.paramtree[self.name]['mScales'] = jnp.array(mScales) + self.paramtree[self.name]['pScales'] = jnp.array(pScales) + self.paramtree[self.name]['dScales'] = jnp.array(dScales) + + # check if polarize + polarize = self.fftree.get_nodes(f'{self.name}/Polarize') + if polarize: + self.lpol = True + else: + self.lpol = False + + atomTypes = self.fftree.get_attribs(f'{self.name}/Atom', 'type') + if type(atomTypes[0]) != str: + self.atomTypes = np.array(atomTypes, dtype=int).astype(str) + else: + self.atomTypes = np.array(atomTypes) + kx = self.fftree.get_attribs(f'{self.name}/Atom', 'kx') + ky = self.fftree.get_attribs(f'{self.name}/Atom', 'ky') + kz = self.fftree.get_attribs(f'{self.name}/Atom', 'kz') + + kx = [0 if kx_ is None else int(kx_) for kx_ in kx] + ky = [0 if ky_ is None else int(ky_) for ky_ in ky] + kz = [0 if kz_ is None else int(kz_) for kz_ in kz] + + # invoke by `self.kStrings["kz"][itype]` + self.kStrings = {} + self.kStrings['kx'] = kx + self.kStrings['ky'] = ky + self.kStrings['kz'] = kz + + c0 = self.fftree.get_attribs(f'{self.name}/Atom', 'c0') + dX = self.fftree.get_attribs(f'{self.name}/Atom', 'dX') + dY = self.fftree.get_attribs(f'{self.name}/Atom', 'dY') + dZ = self.fftree.get_attribs(f'{self.name}/Atom', 'dZ') + qXX = self.fftree.get_attribs(f'{self.name}/Atom', 'qXX') + qYY = self.fftree.get_attribs(f'{self.name}/Atom', 'qYY') + qZZ = self.fftree.get_attribs(f'{self.name}/Atom', 'qZZ') + qXY = self.fftree.get_attribs(f'{self.name}/Atom', 'qXY') + qXZ = self.fftree.get_attribs(f'{self.name}/Atom', 'qXZ') + qYZ = self.fftree.get_attribs(f'{self.name}/Atom', 'qYZ') + + # assume that polarize tag match the per atom type + # pol_XX = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityXX') + # pol_YY = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityYY') + # pol_ZZ = self.fftree.get_attribs(f'{self.name}/Polarize', 'polarizabilityZZ') + # thole_0 = self.fftree.get_attribs(f'{self.name}/Polarize', 'thole') + if self.lpol: + polarizabilityXX = self.fftree.get_attribs(f'{self.name}/Polarize', + 'polarizabilityXX') + polarizabilityYY = self.fftree.get_attribs(f'{self.name}/Polarize', + 'polarizabilityYY') + polarizabilityZZ = self.fftree.get_attribs(f'{self.name}/Polarize', + 'polarizabilityZZ') + thole = self.fftree.get_attribs(f'{self.name}/Polarize', 'thole') + polarize_types = self.fftree.get_attribs(f'{self.name}/Polarize', + 'type') + if type(polarize_types[0]) != str: + polarize_types = np.array(polarize_types, + dtype=int).astype(str) + else: + polarize_types = np.array(polarize_types) + self.polarize_types = polarize_types + + n_atoms = len(atomTypes) + + # assert n_atoms == len(polarizabilityXX), "Number of polarizabilityXX does not match number of atoms!" + + # map atom multipole moments + if self.lmax == 0: + n_mtps = 1 + elif self.lmax == 1: + n_mtps = 4 + elif self.lmax == 2: + n_mtps = 10 + Q = np.zeros((n_atoms, n_mtps)) + + # TDDO: unit conversion + Q[:, 0] = c0 + if self.lmax >= 1: + Q[:, 1] = dX + Q[:, 2] = dY + Q[:, 3] = dZ + Q[:, 1:4] *= 10 + if self.lmax >= 2: + Q[:, 4] = qXX + Q[:, 5] = qYY + Q[:, 6] = qZZ + Q[:, 7] = qXY + Q[:, 8] = qXZ + Q[:, 9] = qYZ + Q[:, 4:10] *= 300 + + # add all differentiable params to self.params + Q_local = convert_cart2harm(Q, self.lmax) + self.paramtree[self.name]["Q_local"] = Q_local + + if self.lpol: + pol = jnp.vstack(( + polarizabilityXX, + polarizabilityYY, + polarizabilityZZ, + )).T + pol = 1000 * jnp.mean(pol, axis=1) + tholes = jnp.array(thole) + self.paramtree[self.name]["pol"] = pol + self.paramtree[self.name]["tholes"] = tholes + else: + pol = None + tholes = None + + def overwrite(self): + + self.fftree.set_attrib(f'{self.name}', 'mScale12', + [self.paramtree[self.name]['mScales'][0]]) + self.fftree.set_attrib(f'{self.name}', 'mScale13', + [self.paramtree[self.name]['mScales'][1]]) + self.fftree.set_attrib(f'{self.name}', 'mScale14', + [self.paramtree[self.name]['mScales'][2]]) + self.fftree.set_attrib(f'{self.name}', 'mScale15', + [self.paramtree[self.name]['mScales'][3]]) + self.fftree.set_attrib(f'{self.name}', 'mScale16', + [self.paramtree[self.name]['mScales'][4]]) + + self.fftree.set_attrib(f'{self.name}', 'pScale12', + [self.paramtree[self.name]['pScales'][0]]) + self.fftree.set_attrib(f'{self.name}', 'pScale13', + [self.paramtree[self.name]['pScales'][1]]) + self.fftree.set_attrib(f'{self.name}', 'pScale14', + [self.paramtree[self.name]['pScales'][2]]) + self.fftree.set_attrib(f'{self.name}', 'pScale15', + [self.paramtree[self.name]['pScales'][3]]) + self.fftree.set_attrib(f'{self.name}', 'pScale16', + [self.paramtree[self.name]['pScales'][4]]) + + self.fftree.set_attrib(f'{self.name}', 'dScale12', + [self.paramtree[self.name]['dScales'][0]]) + self.fftree.set_attrib(f'{self.name}', 'dScale13', + [self.paramtree[self.name]['dScales'][1]]) + self.fftree.set_attrib(f'{self.name}', 'dScale14', + [self.paramtree[self.name]['dScales'][2]]) + self.fftree.set_attrib(f'{self.name}', 'dScale15', + [self.paramtree[self.name]['dScales'][3]]) + self.fftree.set_attrib(f'{self.name}', 'dScale16', + [self.paramtree[self.name]['dScales'][4]]) + + Q_global = convert_harm2cart(self.paramtree[self.name]['Q_local'], + self.lmax) + + self.fftree.set_attrib(f'{self.name}/Atom', 'c0', Q_global[:, 0]) + self.fftree.set_attrib(f'{self.name}/Atom', 'dX', Q_global[:, 1]) + self.fftree.set_attrib(f'{self.name}/Atom', 'dY', Q_global[:, 2]) + self.fftree.set_attrib(f'{self.name}/Atom', 'dZ', Q_global[:, 3]) + self.fftree.set_attrib(f'{self.name}/Atom', 'qXX', Q_global[:, 4]) + self.fftree.set_attrib(f'{self.name}/Atom', 'qYY', Q_global[:, 5]) + self.fftree.set_attrib(f'{self.name}/Atom', 'qZZ', Q_global[:, 6]) + self.fftree.set_attrib(f'{self.name}/Atom', 'qXY', Q_global[:, 7]) + self.fftree.set_attrib(f'{self.name}/Atom', 'qXZ', Q_global[:, 8]) + self.fftree.set_attrib(f'{self.name}/Atom', 'qYZ', Q_global[:, 9]) + + if self.lpol: + # self.paramtree[self.name]['pol']: every element is the mean value of XX YY ZZ + # get the number of polarize element + n_pol = len(self.paramtree[self.name]['pol']) + self.fftree.set_attrib(f'{self.name}/Polarize', 'polarizabilityXX', + [self.paramtree[self.name]['pol'][0]] * + n_pol) + self.fftree.set_attrib(f'{self.name}/Polarize', 'polarizabilityYY', + [self.paramtree[self.name]['pol'][1]] * + n_pol) + self.fftree.set_attrib(f'{self.name}/Polarize', 'polarizabilityZZ', + [self.paramtree[self.name]['pol'][2]] * + n_pol) + self.fftree.set_attrib(f'{self.name}/Polarize', 'thole', + self.paramtree[self.name]['tholes']) + + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, + args): + + methodMap = { + app.CutoffPeriodic: "CutoffPeriodic", + app.NoCutoff: "NoCutoff", + app.PME: "PME", + } + if nonbondedMethod not in methodMap: + raise ValueError("Illegal nonbonded method for ADMPPmeForce") + if nonbondedMethod is app.CutoffPeriodic: + self.lpme = False + else: + self.lpme = True + + n_atoms = len(data.atoms) + map_atomtype = np.zeros(n_atoms, dtype=int) + map_poltype = np.zeros(n_atoms, dtype=int) + + for i in range(n_atoms): + atype = data.atomType[ + data.atoms[i]] # convert str to int to match atomTypes + map_atomtype[i] = np.where(self.atomTypes == atype)[0][0] + if self.lpol: + map_poltype[i] = np.where(self.polarize_types == atype)[0][0] + self.map_atomtype = map_atomtype + if self.lpol: + self.map_poltype = map_poltype + + # here box is only used to setup ewald parameters, no need to be differentiable + a, b, c = system.getDefaultPeriodicBoxVectors() + box = jnp.array([a._value, b._value, c._value]) * 10 + + # get the admp calculator + rc = nonbondedCutoff.value_in_unit(unit.angstrom) + + # build covalent map + self.covalent_map = covalent_map = build_covalent_map(data, 6) + + # build intra-molecule axis + # the following code is the direct transplant of forcefield.py in openmm 7.4.0 + + if self.lmax > 0: + + # setting up axis_indices and axis_type + ZThenX = 0 + Bisector = 1 + ZBisect = 2 + ThreeFold = 3 + ZOnly = 4 # typo fix + NoAxisType = 5 + LastAxisTypeIndex = 6 + + self.axis_types = [] + self.axis_indices = [] + for i_atom in range(n_atoms): + atom = data.atoms[i_atom] + t = data.atomType[atom] + # if t is in type list? + if t in self.atomTypes: + itypes = np.where(self.atomTypes == t)[0] + hit = 0 + # try to assign multipole parameters via only 1-2 connected atoms + for itype in itypes: + if hit != 0: + break + kz = int(self.kStrings["kz"][itype]) + kx = int(self.kStrings["kx"][itype]) + ky = int(self.kStrings["ky"][itype]) + neighbors = np.where(covalent_map[i_atom] == 1)[0] + zaxis = -1 + xaxis = -1 + yaxis = -1 + for z_index in neighbors: + if hit != 0: + break + z_type = int(data.atomType[data.atoms[z_index]]) + if z_type == abs( + kz + ): # find the z atom, start searching for x + for x_index in neighbors: + if x_index == z_index or hit != 0: + continue + x_type = int( + data.atomType[data.atoms[x_index]]) + if x_type == abs( + kx + ): # find the x atom, start searching for y + if ky == 0: + zaxis = z_index + xaxis = x_index + # cannot ditinguish x and z? use the smaller index for z, and the larger index for x + if x_type == z_type and xaxis < zaxis: + swap = z_axis + z_axis = x_axis + x_axis = swap + # otherwise, try to see if we can find an even smaller index for x? + else: + for x_index in neighbors: + x_type1 = int( + data.atomType[ + data. + atoms[x_index]]) + if (x_type1 == abs(kx) and + x_index != z_index + and + x_index < xaxis): + xaxis = x_index + hit = 1 # hit, finish matching + matched_itype = itype + else: + for y_index in neighbors: + if (y_index == z_index + or y_index == x_index + or hit != 0): + continue + y_type = int(data.atomType[ + data.atoms[y_index]]) + if y_type == abs(ky): + zaxis = z_index + xaxis = x_index + yaxis = y_index + hit = 2 + matched_itype = itype + # assign multipole parameters via 1-2 and 1-3 connected atoms + for itype in itypes: + if hit != 0: + break + kz = int(self.kStrings["kz"][itype]) + kx = int(self.kStrings["kx"][itype]) + ky = int(self.kStrings["ky"][itype]) + neighbors_1st = np.where(covalent_map[i_atom] == 1)[0] + neighbors_2nd = np.where(covalent_map[i_atom] == 2)[0] + zaxis = -1 + xaxis = -1 + yaxis = -1 + for z_index in neighbors_1st: + if hit != 0: + break + z_type = int(data.atomType[data.atoms[z_index]]) + if z_type == abs(kz): + for x_index in neighbors_2nd: + if x_index == z_index or hit != 0: + continue + x_type = int( + data.atomType[data.atoms[x_index]]) + # we ask x to be in 2'nd neighbor, and x is z's neighbor + if (x_type == abs(kx) + and covalent_map[z_index, + x_index] == 1): + if ky == 0: + zaxis = z_index + xaxis = x_index + # select smallest x index + for x_index in neighbors_2nd: + x_type1 = int(data.atomType[ + data.atoms[x_index]]) + if (x_type1 == abs(kx) + and x_index != z_index + and + covalent_map[x_index, + z_index] + == 1 + and x_index < xaxis): + xaxis = x_index + hit = 3 + matched_itype = itype + else: + for y_index in neighbors_2nd: + if (y_index == z_index + or y_index == x_index + or hit != 0): + continue + y_type = int(data.atomType[ + data.atoms[y_index]]) + if (y_type == abs(ky) and + covalent_map[y_index, + z_index] + == 1): + zaxis = z_index + xaxis = x_index + yaxis = y_index + hit = 4 + matched_itype = itype + # assign multipole parameters via only a z-defining atom + for itype in itypes: + if hit != 0: + break + kz = int(self.kStrings["kz"][itype]) + kx = int(self.kStrings["kx"][itype]) + zaxis = -1 + xaxis = -1 + yaxis = -1 + neighbors = np.where(covalent_map[i_atom] == 1)[0] + for z_index in neighbors: + if hit != 0: + break + z_type = int(data.atomType[data.atoms[z_index]]) + if kx == 0 and z_type == abs(kz): + zaxis = z_index + hit = 5 + matched_itype = itype + # assign multipole parameters via no connected atoms + for itype in itypes: + if hit != 0: + break + kz = int(self.kStrings["kz"][itype]) + zaxis = -1 + xaxis = -1 + yaxis = -1 + if kz == 0: + hit = 6 + matched_itype = itype + # add particle if there was a hit + if hit != 0: + map_atomtype[i_atom] = matched_itype + self.axis_indices.append([zaxis, xaxis, yaxis]) + + kz = int(self.kStrings["kz"][matched_itype]) + kx = int(self.kStrings["kx"][matched_itype]) + ky = int(self.kStrings["ky"][matched_itype]) + axisType = ZThenX + if kz == 0: + axisType = NoAxisType + if kz != 0 and kx == 0: + axisType = ZOnly + if kz < 0 or kx < 0: + axisType = Bisector + if kx < 0 and ky < 0: + axisType = ZBisect + if kz < 0 and kx < 0 and ky < 0: + axisType = ThreeFold + self.axis_types.append(axisType) + + else: + sys.exit("Atom %d not matched in forcefield!" % i_atom) + + else: + sys.exit("Atom %d not matched in forcefield!" % i_atom) + self.axis_indices = np.array(self.axis_indices) + self.axis_types = np.array(self.axis_types) + else: + self.axis_types = None + self.axis_indices = None + + if "ethresh" in args: + self.ethresh = args["ethresh"] + if "step_pol" in args: + self.step_pol = args["step_pol"] + + pme_force = ADMPPmeForce(box, self.axis_types, self.axis_indices, rc, + self.ethresh, self.lmax, self.lpol, self.lpme, + self.step_pol) + self.pme_force = pme_force + + def potential_fn(positions, box, pairs, params): + params = params['ADMPPmeForce'] + mScales = params["mScales"] + Q_local = params["Q_local"][map_atomtype] + if self.lpol: + pScales = params["pScales"] + dScales = params["dScales"] + pol = params["pol"][map_poltype] + tholes = params["tholes"][map_poltype] + + return pme_force.get_energy( + positions, + box, + pairs, + Q_local, + pol, + tholes, + mScales, + pScales, + dScales, + pme_force.U_ind, + ) + else: + return pme_force.get_energy(positions, box, pairs, Q_local, + mScales) + + self._jaxPotential = potential_fn + + def getJaxPotential(self): + return self._jaxPotential + + +dmff.api.jaxGenerators["ADMPPmeForce"] = ADMPPmeGenerator \ No newline at end of file diff --git a/dmff/generators/classical.py b/dmff/generators/classical.py new file mode 100644 index 000000000..6a5933ec3 --- /dev/null +++ b/dmff/generators/classical.py @@ -0,0 +1,951 @@ +import sys +import linecache +import itertools +from collections import defaultdict +from typing import Dict +import xml.etree.ElementTree as ET +from copy import deepcopy +import warnings + +import numpy as np +import jax.numpy as jnp + +import openmm as mm +import openmm.app as app +import openmm.app.element as elem +import openmm.unit as unit + +import dmff +from dmff.classical.intra import ( + HarmonicBondJaxForce, + HarmonicAngleJaxForce, + PeriodicTorsionJaxForce, +) +from dmff.classical.inter import ( + LennardJonesForce, + LennardJonesLongRangeForce, + CoulombPMEForce, + CoulNoCutoffForce, + CoulombPMEForce, + CoulReactionFieldForce, + LennardJonesForce, +) +from dmff.classical.fep import (LennardJonesFreeEnergyForce, + LennardJonesLongRangeFreeEnergyForce, + CoulombPMEFreeEnergyForce) +from dmff.admp.pme import ADMPPmeForce, setup_ewald_parameters +from dmff.utils import jit_condition, isinstance_jnp, DMFFException, findItemInList +from dmff.fftree import ForcefieldTree, XMLParser, TypeMatcher +from dmff.api import Hamiltonian, build_covalent_map, get_line_context, findAtomTypeTexts +from collections import defaultdict + + +class HarmonicBondJaxGenerator: + def __init__(self, ff: Hamiltonian): + self.name = "HarmonicBondForce" + self.ff: Hamiltonian = ff + self.fftree: ForcefieldTree = ff.fftree + self.paramtree: Dict = ff.paramtree + + def extract(self): + """ + extract forcefield paramters from ForcefieldTree. + """ + lengths = self.fftree.get_attribs(f"{self.name}/Bond", "length") + # get_attribs will return a list of list. + ks = self.fftree.get_attribs(f"{self.name}/Bond", "k") + self.paramtree[self.name] = {} + self.paramtree[self.name]["length"] = jnp.array(lengths) + self.paramtree[self.name]["k"] = jnp.array(ks) + + def overwrite(self): + """ + update parameters in the fftree by using paramtree of this generator. + """ + self.fftree.set_attrib(f"{self.name}/Bond", "length", + self.paramtree[self.name]["length"]) + self.fftree.set_attrib(f"{self.name}/Bond", "k", + self.paramtree[self.name]["k"]) + + def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): + """ + This method will create a potential calculation kernel. It usually should do the following: + + 1. Match the corresponding bond parameters according to the atomic types at both ends of each bond. + + 2. Create a potential calculation kernel, and pass those mapped parameters to the kernel. + + 3. assign the jax potential to the _jaxPotential. + + Args: + Those args are the same as those in createSystem. + """ + + # initialize typemap + matcher = TypeMatcher(self.fftree, "HarmonicBondForce/Bond") + + map_atom1, map_atom2, map_param = [], [], [] + n_bonds = len(data.bonds) + # build map + for i in range(n_bonds): + idx1 = data.bonds[i].atom1 + idx2 = data.bonds[i].atom2 + type1 = data.atomType[data.atoms[idx1]] + type2 = data.atomType[data.atoms[idx2]] + ifFound, ifForward, nfunc = matcher.matchGeneral([type1, type2]) + if not ifFound: + raise BaseException( + f"No parameter for bond ({idx1},{type1}) - ({idx2},{type2})" + ) + map_atom1.append(idx1) + map_atom2.append(idx2) + map_param.append(nfunc) + map_atom1 = np.array(map_atom1, dtype=int) + map_atom2 = np.array(map_atom2, dtype=int) + map_param = np.array(map_param, dtype=int) + + bforce = HarmonicBondJaxForce(map_atom1, map_atom2, map_param) + + def potential_fn(positions, box, pairs, params): + return bforce.get_energy(positions, box, pairs, + params[self.name]["k"], + params[self.name]["length"]) + + self._jaxPotential = potential_fn + # self._top_data = data + + def getJaxPotential(self): + return self._jaxPotential + + +print("LOAD GENERATOR") +dmff.api.jaxGenerators["HarmonicBondForce"] = HarmonicBondJaxGenerator + + +class HarmonicAngleJaxGenerator: + def __init__(self, ff): + self.name = "HarmonicAngleForce" + self.ff = ff + self.fftree = ff.fftree + self.paramtree = ff.paramtree + + def extract(self): + angles = self.fftree.get_attribs(f"{self.name}/Angle", "angle") + ks = self.fftree.get_attribs(f"{self.name}/Angle", "k") + self.paramtree[self.name] = {} + self.paramtree[self.name]["angle"] = jnp.array(angles) + self.paramtree[self.name]["k"] = jnp.array(ks) + + def overwrite(self): + self.fftree.set_attrib(f"{self.name}/Angle", "angle", + self.paramtree[self.name]["angle"]) + self.fftree.set_attrib(f"{self.name}/Angle", "k", + self.paramtree[self.name]["k"]) + + def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): + matcher = TypeMatcher(self.fftree, "HarmonicAngleForce/Angle") + + map_atom1, map_atom2, map_atom3, map_param = [], [], [], [] + n_angles = len(data.angles) + for nangle in range(n_angles): + idx1 = data.angles[nangle][0] + idx2 = data.angles[nangle][1] + idx3 = data.angles[nangle][2] + type1 = data.atomType[data.atoms[idx1]] + type2 = data.atomType[data.atoms[idx2]] + type3 = data.atomType[data.atoms[idx3]] + ifFound, ifForward, nfunc = matcher.matchGeneral( + [type1, type2, type3]) + if not ifFound: + print( + f"No parameter for angle ({idx1},{type1}) - ({idx2},{type2}) - ({idx3},{type3})" + ) + else: + map_atom1.append(idx1) + map_atom2.append(idx2) + map_atom3.append(idx3) + map_param.append(nfunc) + map_atom1 = np.array(map_atom1, dtype=int) + map_atom2 = np.array(map_atom2, dtype=int) + map_atom3 = np.array(map_atom3, dtype=int) + map_param = np.array(map_param, dtype=int) + + aforce = HarmonicAngleJaxForce(map_atom1, map_atom2, map_atom3, + map_param) + + def potential_fn(positions, box, pairs, params): + return aforce.get_energy(positions, box, pairs, + params[self.name]["k"], + params[self.name]["angle"]) + + self._jaxPotential = potential_fn + # self._top_data = data + + def getJaxPotential(self): + return self._jaxPotential + + +dmff.api.jaxGenerators["HarmonicAngleForce"] = HarmonicAngleJaxGenerator + + +class PeriodicTorsionJaxGenerator: + def __init__(self, ff): + self.name = "PeriodicTorsionForce" + self.ff = ff + self.fftree = ff.fftree + self.paramtree = ff.paramtree + self.meta = {} + + self.meta["prop_order"] = defaultdict(list) + self.meta["prop_nodeidx"] = defaultdict(list) + + self.meta["impr_order"] = defaultdict(list) + self.meta["impr_nodeidx"] = defaultdict(list) + + self.max_pred_prop = 0 + self.max_pred_impr = 0 + + def extract(self): + propers = self.fftree.get_nodes("PeriodicTorsionForce/Proper") + impropers = self.fftree.get_nodes("PeriodicTorsionForce/Improper") + self.paramtree[self.name] = {} + # propers + prop_phase = defaultdict(list) + prop_k = defaultdict(list) + for nnode, node in enumerate(propers): + for key in node.attrs: + if "periodicity" in key: + order = int(key[-1]) + phase = float(node.attrs[f"phase{order}"]) + k = float(node.attrs[f"k{order}"]) + periodicity = int(node.attrs[f"periodicity{order}"]) + if self.max_pred_prop < periodicity: + self.max_pred_prop = periodicity + prop_phase[f"{periodicity}"].append(phase) + prop_k[f"{periodicity}"].append(k) + self.meta[f"prop_order"][f"{periodicity}"].append(order) + self.meta[f"prop_nodeidx"][f"{periodicity}"].append(nnode) + + self.paramtree[self.name]["prop_phase"] = {} + self.paramtree[self.name]["prop_k"] = {} + for npred in range(1, self.max_pred_prop + 1): + self.paramtree[self.name]["prop_phase"][f"{npred}"] = jnp.array( + prop_phase[f"{npred}"]) + self.paramtree[self.name]["prop_k"][f"{npred}"] = jnp.array( + prop_k[f"{npred}"]) + if self.max_pred_prop == 0: + del self.paramtree[self.name]["prop_phase"] + del self.paramtree[self.name]["prop_k"] + + # impropers + impr_phase = defaultdict(list) + impr_k = defaultdict(list) + for nnode, node in enumerate(impropers): + for key in node.attrs: + if "periodicity" in key: + order = int(key[-1]) + phase = float(node.attrs[f"phase{order}"]) + k = float(node.attrs[f"k{order}"]) + periodicity = int(node.attrs[f"periodicity{order}"]) + if self.max_pred_impr < periodicity: + self.max_pred_impr = periodicity + impr_phase[f"{periodicity}"].append(phase) + impr_k[f"{periodicity}"].append(k) + self.meta[f"impr_order"][f"{periodicity}"].append(order) + self.meta[f"impr_nodeidx"][f"{periodicity}"].append(nnode) + + self.paramtree[self.name]["impr_phase"] = {} + self.paramtree[self.name]["impr_k"] = {} + for npred in range(1, self.max_pred_impr + 1): + self.paramtree[self.name]["impr_phase"][f"{npred}"] = jnp.array( + impr_phase[f"{npred}"]) + self.paramtree[self.name]["impr_k"][f"{npred}"] = jnp.array( + impr_k[f"{npred}"]) + if self.max_pred_impr == 0: + del self.paramtree[self.name]["impr_phase"] + del self.paramtree[self.name]["impr_k"] + + def overwrite(self): + propers = self.fftree.get_nodes("PeriodicTorsionForce/Proper") + impropers = self.fftree.get_nodes("PeriodicTorsionForce/Improper") + prop_data = [{} for _ in propers] + impr_data = [{} for _ in impropers] + # make propers + for periodicity in range(1, self.max_pred_prop + 1): + nterms = len( + self.paramtree[self.name][f"prop_phase"][f"{periodicity}"]) + for nitem in range(nterms): + phase = self.paramtree[ + self.name][f"prop_phase"][f"{periodicity}"][nitem] + k = self.paramtree[ + self.name][f"prop_k"][f"{periodicity}"][nitem] + nodeidx = self.meta[f"prop_nodeidx"][f"{periodicity}"][nitem] + order = self.meta[f"prop_order"][f"{periodicity}"][nitem] + prop_data[nodeidx][f"phase{order}"] = phase + prop_data[nodeidx][f"k{order}"] = k + if "prop_phase" in self.paramtree[self.name]: + self.fftree.set_node("PeriodicTorsionForce/Proper", prop_data) + + # make impropers + for periodicity in range(1, self.max_pred_impr + 1): + nterms = len( + self.paramtree[self.name][f"impr_phase"][f"{periodicity}"]) + for nitem in range(nterms): + phase = self.paramtree[ + self.name][f"impr_phase"][f"{periodicity}"][nitem] + k = self.paramtree[ + self.name][f"impr_k"][f"{periodicity}"][nitem] + nodeidx = self.meta[f"impr_nodeidx"][f"{periodicity}"][nitem] + order = self.meta[f"impr_order"][f"{periodicity}"][nitem] + impr_data[nodeidx][f"phase{order}"] = phase + impr_data[nodeidx][f"k{order}"] = k + if "impr_phase" in self.paramtree[self.name]: + self.fftree.set_node("PeriodicTorsionForce/Improper", impr_data) + + def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): + proper_matcher = TypeMatcher(self.fftree, + "PeriodicTorsionForce/Proper") + map_prop_atom1 = {i: [] for i in range(1, self.max_pred_prop + 1)} + map_prop_atom2 = {i: [] for i in range(1, self.max_pred_prop + 1)} + map_prop_atom3 = {i: [] for i in range(1, self.max_pred_prop + 1)} + map_prop_atom4 = {i: [] for i in range(1, self.max_pred_prop + 1)} + map_prop_param = {i: [] for i in range(1, self.max_pred_prop + 1)} + n_matched_props = 0 + for torsion in data.propers: + types = [data.atomType[data.atoms[torsion[i]]] for i in range(4)] + ifFound, ifForward, nnode = proper_matcher.matchGeneral(types) + if not ifFound: + continue + # find terms for node + for periodicity in range(1, self.max_pred_prop + 1): + idx = findItemInList( + nnode, self.meta[f"prop_nodeidx"][f"{periodicity}"]) + if idx < 0: + continue + n_matched_props += 1 + map_prop_atom1[periodicity].append(torsion[0]) + map_prop_atom2[periodicity].append(torsion[1]) + map_prop_atom3[periodicity].append(torsion[2]) + map_prop_atom4[periodicity].append(torsion[3]) + map_prop_param[periodicity].append(idx) + + impr_matcher = TypeMatcher(self.fftree, + "PeriodicTorsionForce/Improper") + try: + ordering = self.fftree.get_attribs("PeriodicTorsionForce", + "ordering")[0] + except KeyError as e: + ordering = "default" + map_impr_atom1 = {i: [] for i in range(1, self.max_pred_impr + 1)} + map_impr_atom2 = {i: [] for i in range(1, self.max_pred_impr + 1)} + map_impr_atom3 = {i: [] for i in range(1, self.max_pred_impr + 1)} + map_impr_atom4 = {i: [] for i in range(1, self.max_pred_impr + 1)} + map_impr_param = {i: [] for i in range(1, self.max_pred_impr + 1)} + n_matched_imprs = 0 + for impr in data.impropers: + match = impr_matcher.matchImproper(impr, data, ordering=ordering) + if match is not None: + (a1, a2, a3, a4, nnode) = match + n_matched_imprs += 1 + # find terms for node + for periodicity in range(1, self.max_pred_impr + 1): + idx = findItemInList( + nnode, self.meta[f"impr_nodeidx"][f"{periodicity}"]) + if idx < 0: + continue + if ordering == 'smirnoff': + # Add all torsions in trefoil + map_impr_atom1[periodicity].append(a1) + map_impr_atom2[periodicity].append(a2) + map_impr_atom3[periodicity].append(a3) + map_impr_atom4[periodicity].append(a4) + map_impr_param[periodicity].append(idx) + map_impr_atom1[periodicity].append(a1) + map_impr_atom2[periodicity].append(a3) + map_impr_atom3[periodicity].append(a4) + map_impr_atom4[periodicity].append(a2) + map_impr_param[periodicity].append(idx) + map_impr_atom1[periodicity].append(a1) + map_impr_atom2[periodicity].append(a4) + map_impr_atom3[periodicity].append(a2) + map_impr_atom4[periodicity].append(a3) + map_impr_param[periodicity].append(idx) + else: + map_impr_atom1[periodicity].append(a1) + map_impr_atom2[periodicity].append(a2) + map_impr_atom3[periodicity].append(a3) + map_impr_atom4[periodicity].append(a4) + map_impr_param[periodicity].append(idx) + + props = [ + PeriodicTorsionJaxForce(jnp.array(map_prop_atom1[p], dtype=int), + jnp.array(map_prop_atom2[p], dtype=int), + jnp.array(map_prop_atom3[p], dtype=int), + jnp.array(map_prop_atom4[p], dtype=int), + jnp.array(map_prop_param[p], dtype=int), p) + for p in range(1, self.max_pred_prop + 1) + ] + imprs = [ + PeriodicTorsionJaxForce(jnp.array(map_impr_atom1[p], dtype=int), + jnp.array(map_impr_atom2[p], dtype=int), + jnp.array(map_impr_atom3[p], dtype=int), + jnp.array(map_impr_atom4[p], dtype=int), + jnp.array(map_impr_param[p], dtype=int), p) + for p in range(1, self.max_pred_impr + 1) + ] + + def potential_fn(positions, box, pairs, params): + prop_sum = sum([ + props[i].get_energy( + positions, box, pairs, + params["PeriodicTorsionForce"]["prop_k"][f"{i+1}"], + params["PeriodicTorsionForce"]["prop_phase"][f"{i+1}"]) + for i in range(self.max_pred_prop) + ]) + impr_sum = sum([ + imprs[i].get_energy( + positions, box, pairs, + params["PeriodicTorsionForce"]["impr_k"][f"{i+1}"], + params["PeriodicTorsionForce"]["impr_phase"][f"{i+1}"]) + for i in range(self.max_pred_impr) + ]) + + return prop_sum + impr_sum + + self._jaxPotential = potential_fn + + def getJaxPotential(self): + return self._jaxPotential + + +dmff.api.jaxGenerators["PeriodicTorsionForce"] = PeriodicTorsionJaxGenerator + + +class NonbondedJaxGenerator: + def __init__(self, ff): + self.name = "NonbondedForce" + self.ff = ff + self.fftree = ff.fftree + self.paramtree = ff.paramtree + self.paramtree[self.name] = {} + self.paramtree[self.name]["sigfix"] = jnp.array([]) + self.paramtree[self.name]["epsfix"] = jnp.array([]) + + self.from_force = [] + self.from_residue = [] + self.ra2idx = {} + self.idx2rai = {} + + def extract(self): + self.from_residue = self.fftree.get_attribs( + "NonbondedForce/UseAttributeFromResidue", "name") + self.from_force = [ + i for i in ["charge", "sigma", "epsilon"] + if i not in self.from_residue + ] + # Build per-atom array for from_force + for prm in self.from_force: + vals = self.fftree.get_attribs("NonbondedForce/Atom", prm) + self.paramtree[self.name][prm] = jnp.array(vals) + # Build per-atom array for from_residue + residues = self.fftree.get_nodes("Residues/Residue") + resvals = {k: [] for k in self.from_residue} + for resnode in residues: + resname = resnode.attrs["name"] + resvals[resname] = [] + atomname = resnode.get_attribs("Atom", "name") + shift = len(self.ra2idx) + for natom, aname in enumerate(atomname): + self.ra2idx[(resname, aname)] = shift + natom + self.idx2rai[shift + natom] = (resname, atomname, natom) + for prm in self.from_residue: + atomval = resnode.get_attribs("Atom", prm) + resvals[prm].extend(atomval) + for prm in self.from_residue: + self.paramtree[self.name][prm] = jnp.array(resvals[prm]) + # Build coulomb14scale and lj14scale + coulomb14scale, lj14scale = self.fftree.get_attribs( + "NonbondedForce", ["coulomb14scale", "lj14scale"])[0] + self.paramtree[self.name]["coulomb14scale"] = jnp.array( + [coulomb14scale]) + self.paramtree[self.name]["lj14scale"] = jnp.array([lj14scale]) + + def overwrite(self): + # write coulomb14scale + self.fftree.set_attrib("NonbondedForce", "coulomb14scale", + self.paramtree[self.name]["coulomb14scale"]) + # write lj14scale + self.fftree.set_attrib("NonbondedForce", "lj14scale", + self.paramtree[self.name]["lj14scale"]) + # write prm from force + for prm in self.from_force: + self.fftree.set_attrib("NonbondedForce/Atom", prm, + self.paramtree[self.name][prm]) + # write prm from residue + residues = self.fftree.get_nodes("Residues/Residue") + for prm in self.from_residue: + vals = self.paramtree[self.name][prm] + data = [] + for idx in range(vals.shape[0]): + rname, atomname, aidx = self.idx2rai[idx] + data.append((rname, aidx, vals[idx])) + + for resnode in residues: + tmp = sorted( + [d for d in data if d[0] == resnode.attrs["name"]], + key=lambda x: x[1]) + resnode.set_attrib("Atom", prm, [t[2] for t in tmp]) + + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, + args): + methodMap = { + app.NoCutoff: "NoCutoff", + app.CutoffPeriodic: "CutoffPeriodic", + app.CutoffNonPeriodic: "CutoffNonPeriodic", + app.PME: "PME", + } + if nonbondedMethod not in methodMap: + raise DMFFException("Illegal nonbonded method for NonbondedForce") + isNoCut = False + if nonbondedMethod is app.NoCutoff: + isNoCut = True + + mscales_coul = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0, + 1.0]) # mscale for PME + mscales_coul = mscales_coul.at[2].set( + self.paramtree[self.name]["coulomb14scale"][0]) + mscales_lj = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0, 1.0]) # mscale for LJ + mscales_lj = mscales_lj.at[2].set( + self.paramtree[self.name]["lj14scale"][0]) + + # Coulomb: only support PME for now + # set PBC + if nonbondedMethod not in [app.NoCutoff, app.CutoffNonPeriodic]: + ifPBC = True + else: + ifPBC = False + + nbmatcher = TypeMatcher(self.fftree, "NonbondedForce/Atom") + # load LJ from types + maps = {} + for prm in self.from_force: + maps[prm] = [] + for atom in data.atoms: + atype = data.atomType[atom] + ifFound, _, nnode = nbmatcher.matchGeneral([atype]) + if not ifFound: + raise DMFFException( + "AtomType of %s mismatched in NonbondedForce" % + (str(atom))) + maps[prm].append(nnode) + maps[prm] = jnp.array(maps[prm], dtype=int) + + for prm in self.from_residue: + maps[prm] = [] + for atom in data.atoms: + resname, aname = atom.residue.name, atom.name + maps[prm].append(self.ra2idx[(resname, aname)]) + # TODO: implement NBFIX + map_nbfix = [] + map_nbfix = np.array(map_nbfix, dtype=int).reshape((-1, 2)) + + self.covalent_map = build_covalent_map(data, 6) + + if unit.is_quantity(nonbondedCutoff): + r_cut = nonbondedCutoff.value_in_unit(unit.nanometer) + else: + r_cut = nonbondedCutoff + if "switchDistance" in args and args["switchDistance"] is not None: + r_switch = args["switchDistance"] + r_switch = (r_switch if not unit.is_quantity(r_switch) else + r_switch.value_in_unit(unit.nanometer)) + ifSwitch = True + else: + r_switch = r_cut + ifSwitch = False + + # PME Settings + if nonbondedMethod is app.PME: + a, b, c = system.getDefaultPeriodicBoxVectors() + box = jnp.array([a._value, b._value, c._value]) + self.ethresh = args.get("ethresh", 1e-6) + self.coeff_method = args.get("PmeCoeffMethod", "openmm") + self.fourier_spacing = args.get("PmeSpacing", 0.1) + kappa, K1, K2, K3 = setup_ewald_parameters(r_cut, self.ethresh, + box, + self.fourier_spacing, + self.coeff_method) + + map_lj = jnp.array(maps["sigma"]) + map_nbfix = jnp.array(map_nbfix) + map_charge = jnp.array(maps["charge"]) + + # Free Energy Settings # + isFreeEnergy = args.get("isFreeEnergy", False) + if isFreeEnergy: + vdwLambda = args.get("vdwLambda", 0.0) + coulLambda = args.get("coulLambda", 0.0) + ifStateA = args.get("ifStateA", True) + + # soft-cores + vdwSoftCore = args.get("vdwSoftCore", False) + coulSoftCore = args.get("coulSoftCore", False) + scAlpha = args.get("scAlpha", 0.0) + scSigma = args.get("scSigma", 0.0) + + # couple + coupleIndex = args.get("coupleIndex", []) + if len(coupleIndex) > 0: + coupleMask = [False for _ in range(len(data.atoms))] + for atomIndex in coupleIndex: + coupleMask[atomIndex] = True + coupleMask = jnp.array(coupleMask, dtype=bool) + else: + coupleMask = None + + if not isFreeEnergy: + ljforce = LennardJonesForce(r_switch, + r_cut, + map_lj, + map_nbfix, + isSwitch=ifSwitch, + isPBC=ifPBC, + isNoCut=isNoCut) + else: + ljforce = LennardJonesFreeEnergyForce(r_switch, + r_cut, + map_lj, + map_nbfix, + isSwitch=ifSwitch, + isPBC=ifPBC, + isNoCut=isNoCut, + feLambda=vdwLambda, + coupleMask=coupleMask, + useSoftCore=vdwSoftCore, + ifStateA=ifStateA, + sc_alpha=scAlpha, + sc_sigma=scSigma) + + ljenergy = ljforce.generate_get_energy() + + # dispersion correction + useDispersionCorrection = args.get("useDispersionCorrection", False) + if useDispersionCorrection: + numTypes = self.paramtree[self.name]["sigma"].shape[0] + countVec = np.zeros(numTypes, dtype=int) + countMat = np.zeros((numTypes, numTypes), dtype=int) + types, count = np.unique(map_lj, return_counts=True) + + for typ, cnt in zip(types, count): + countVec[typ] += cnt + for i in range(numTypes): + for j in range(i, numTypes): + if i != j: + countMat[i, j] = countVec[i] * countVec[j] + else: + countMat[i, i] = countVec[i] * (countVec[i] - 1) // 2 + assert np.sum(countMat) == len(map_lj) * (len(map_lj) - 1) // 2 + + colv_pairs = np.argwhere( + np.logical_and(self.covalent_map > 0, self.covalent_map <= 3)) + for pair in colv_pairs: + if pair[0] <= pair[1]: + tmp = (map_lj[pair[0]], map_lj[pair[1]]) + t1, t2 = min(tmp), max(tmp) + countMat[t1, t2] -= 1 + + if not isFreeEnergy: + ljDispCorrForce = LennardJonesLongRangeForce( + r_cut, map_lj, map_nbfix, countMat) + else: + ljDispCorrForce = LennardJonesLongRangeFreeEnergyForce( + r_cut, map_lj, map_nbfix, countMat, vdwLambda, ifStateA, + coupleMask) + ljDispEnergyFn = ljDispCorrForce.generate_get_energy() + + if not isFreeEnergy: + if nonbondedMethod is not app.PME: + # do not use PME + if nonbondedMethod in [ + app.CutoffPeriodic, app.CutoffNonPeriodic + ]: + # use Reaction Field + coulforce = CoulReactionFieldForce(r_cut, + map_charge, + isPBC=ifPBC) + if nonbondedMethod is app.NoCutoff: + # use NoCutoff + coulforce = CoulNoCutoffForce(map_charge) + else: + coulforce = CoulombPMEForce(r_cut, map_charge, kappa, + (K1, K2, K3)) + else: + assert nonbondedMethod is app.PME, "Only PME is supported in free energy calculations" + coulforce = CoulombPMEFreeEnergyForce(r_cut, + map_charge, + kappa, (K1, K2, K3), + coulLambda, + ifStateA=ifStateA, + coupleMask=coupleMask, + useSoftCore=coulSoftCore, + sc_alpha=scAlpha, + sc_sigma=scSigma) + + coulenergy = coulforce.generate_get_energy() + + if not isFreeEnergy: + + def potential_fn(positions, box, pairs, params): + + # check whether args passed into potential_fn are jnp.array and differentiable + # note this check will be optimized away by jit + # it is jit-compatiable + isinstance_jnp(positions, box, params) + + ljE = ljenergy(positions, box, pairs, + params[self.name]["epsilon"], + params[self.name]["sigma"], + params[self.name]["epsfix"], + params[self.name]["sigfix"], mscales_lj) + coulE = coulenergy(positions, box, pairs, + params[self.name]["charge"], mscales_coul) + + if useDispersionCorrection: + ljDispEnergy = ljDispEnergyFn(box, + params[self.name]['epsilon'], + params[self.name]['sigma'], + params[self.name]['epsfix'], + params[self.name]['sigfix']) + + return ljE + coulE + ljDispEnergy + else: + return ljE + coulE + + self._jaxPotential = potential_fn + else: + # Free Energy + @jit_condition() + def potential_fn(positions, box, pairs, params, vdwLambda, + coulLambda): + ljE = ljenergy(positions, box, pairs, + params[self.name]["epsilon"], + params[self.name]["sigma"], + params[self.name]["epsfix"], + params[self.name]["sigfix"], mscales_lj, + vdwLambda) + coulE = coulenergy(positions, box, pairs, + params[self.name]["charge"], mscales_coul, + coulLambda) + + if useDispersionCorrection: + ljDispEnergy = ljDispEnergyFn(box, + params[self.name]['epsilon'], + params[self.name]['sigma'], + params[self.name]['epsfix'], + params[self.name]['sigfix'], + vdwLambda) + return ljE + coulE + ljDispEnergy + else: + return ljE + coulE + + self._jaxPotential = potential_fn + + def getJaxPotential(self): + return self._jaxPotential + + +dmff.api.jaxGenerators["NonbondedForce"] = NonbondedJaxGenerator + + +class LennardJonesGenerator: + def __init__(self, ff): + self.name = "LennardJonesForce" + self.ff = ff + self.fftree = ff.fftree + self.paramtree = ff.paramtree + self.paramtree[self.name] = {} + self.paramtree[self.name] + self.paramtree[self.name] + + def extract(self): + for prm in ["sigma", "epsilon"]: + vals = self.fftree.get_attribs("LennardJonesForce/Atom", prm) + self.paramtree[self.name][prm] = jnp.array(vals) + valfix = self.fftree.get_attribs("LennardJonesForce/NBFixPair", + prm) + self.paramtree[self.name][f"{prm}_nbfix"] = jnp.array(valfix) + + lj14scale = self.fftree.get_attribs("LennardJonesForce", + "lj14scale")[0] + self.paramtree[self.name]["lj14scale"] = jnp.array([lj14scale]) + + def overwrite(self): + self.fftree.set_attrib("LennardJonesForce", "lj14scale", + self.paramtree[self.name]["lj14scale"]) + for prm in ["sigma", "epsilon"]: + self.fftree.set_attrib("LennardJonesForce/Atom", prm, + self.paramtree[self.name][prm]) + if len(self.paramtree[self.name][f"{prm}_nbfix"]) > 0: + self.fftree.set_attrib( + "LennardJonesForce/NBFixPair", prm, + self.paramtree[self.name][f"{prm}_nbfix"]) + + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, + args): + methodMap = { + app.NoCutoff: "NoCutoff", + app.PME: "CutoffPeriodic", + app.CutoffPeriodic: "CutoffPeriodic", + app.CutoffNonPeriodic: "CutoffNonPeriodic" + } + if nonbondedMethod not in methodMap: + raise DMFFException("Illegal nonbonded method for NonbondedForce") + isNoCut = False + if nonbondedMethod is app.NoCutoff: + isNoCut = True + + mscales_lj = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0, 1.0]) # mscale for LJ + mscales_lj = mscales_lj.at[2].set( + self.paramtree[self.name]["lj14scale"][0]) + + if nonbondedMethod not in [app.NoCutoff, app.CutoffNonPeriodic]: + ifPBC = True + else: + ifPBC = False + + nbmatcher = TypeMatcher(self.fftree, "LennardJonesForce/Atom") + + maps = {} + for prm in ["sigma", "epsilon"]: + maps[prm] = [] + for atom in data.atoms: + atype = data.atomType[atom] + ifFound, _, nnode = nbmatcher.matchGeneral([atype]) + if not ifFound: + raise DMFFException( + "AtomType of %s mismatched in NonbondedForce" % + (str(atom))) + maps[prm].append(nnode) + maps[prm] = jnp.array(maps[prm], dtype=int) + + map_lj = jnp.array(maps["sigma"]) + + ifType = len(self.fftree.get_attribs("LennardJonesForce/Atom", + "type")) != 0 + if ifType: + atom_labels = self.fftree.get_attribs("LennardJonesForce/Atom", + "type") + fix_label1 = self.fftree.get_attribs("LennardJonesForce/NBFixPair", + "type1") + fix_label2 = self.fftree.get_attribs("LennardJonesForce/NBFixPair", + "type2") + else: + atom_labels = self.fftree.get_attribs("LennardJonesForce/Atom", + "class") + fix_label1 = self.fftree.get_attribs("LennardJonesForce/NBFixPair", + "class1") + fix_label2 = self.fftree.get_attribs("LennardJonesForce/NBFixPair", + "class2") + + map_nbfix = [] + + def findIdx(labels, label): + for ni in range(len(labels)): + if labels[ni] == label: + return ni + raise DMFFException( + "AtomType of %s mismatched in LennardJonesForce" % (label)) + + for nfix in range(len(fix_label1)): + l1, l2 = fix_label1[nfix], fix_label2[nfix] + i1 = findIdx(atom_labels, l1) + i2 = findIdx(atom_labels, l2) + map_nbfix.append([i1, i2]) + map_nbfix = np.array(map_nbfix, dtype=int).reshape((-1, 2)) + map_nbfix = jnp.array(map_nbfix) + + colv_map = dmff.api.build_covalent_map(data, 6) + + if unit.is_quantity(nonbondedCutoff): + r_cut = nonbondedCutoff.value_in_unit(unit.nanometer) + else: + r_cut = nonbondedCutoff + if "switchDistance" in args and args["switchDistance"] is not None: + r_switch = args["switchDistance"] + r_switch = (r_switch if not unit.is_quantity(r_switch) else + r_switch.value_in_unit(unit.nanometer)) + ifSwitch = True + else: + r_switch = r_cut + ifSwitch = False + + ljforce = LennardJonesForce(r_switch, + r_cut, + map_lj, + map_nbfix, + colv_map, + isSwitch=ifSwitch, + isPBC=ifPBC, + isNoCut=isNoCut) + ljenergy = ljforce.generate_get_energy() + + useDispersionCorrection = self.fftree.get_attribs( + "LennardJonesForce", "useDispersionCorrection")[0] == "True" + if useDispersionCorrection: + numTypes = self.paramtree[self.name]["sigma"].shape[0] + countVec = np.zeros(numTypes, dtype=int) + countMat = np.zeros((numTypes, numTypes), dtype=int) + types, count = np.unique(map_lj, return_counts=True) + + for typ, cnt in zip(types, count): + countVec[typ] += cnt + for i in range(numTypes): + for j in range(i, numTypes): + if i != j: + countMat[i, j] = countVec[i] * countVec[j] + else: + countMat[i, i] = countVec[i] * (countVec[i] - 1) // 2 + assert np.sum(countMat) == len(map_lj) * (len(map_lj) - 1) // 2 + + colv_pairs = np.argwhere( + np.logical_and(colv_map > 0, colv_map <= 3)) + for pair in colv_pairs: + if pair[0] <= pair[1]: + tmp = (map_lj[pair[0]], map_lj[pair[1]]) + t1, t2 = min(tmp), max(tmp) + countMat[t1, t2] -= 1 + + ljDispCorrForce = LennardJonesLongRangeForce( + r_cut, map_lj, map_nbfix, countMat) + + ljDispEnergyFn = ljDispCorrForce.generate_get_energy() + + def potential_fn(positions, box, pairs, params): + + # check whether args passed into potential_fn are jnp.array and differentiable + # note this check will be optimized away by jit + # it is jit-compatiable + isinstance_jnp(positions, box, params) + ljE = ljenergy(positions, box, pairs, params[self.name]["epsilon"], + params[self.name]["sigma"], + params[self.name]["epsilon_nbfix"], + params[self.name]["sigma_nbfix"], mscales_lj) + + if useDispersionCorrection: + ljDispEnergy = ljDispEnergyFn( + box, params[self.name]['epsilon'], + params[self.name]['sigma'], + params[self.name]['epsilon_nbfix'], + params[self.name]['sigma_nbfix']) + + return ljE + ljDispEnergy + else: + return ljE + + self._jaxPotential = potential_fn + + def getJaxPotential(self): + return self._jaxPotential + + +dmff.api.jaxGenerators["LennardJonesForce"] = LennardJonesGenerator \ No newline at end of file diff --git a/dmff/mbar.py b/dmff/mbar.py new file mode 100644 index 000000000..e69de29bb diff --git a/dmff/optimize.py b/dmff/optimize.py new file mode 100644 index 000000000..e69de29bb From 66562abded73e1ee6fa281fdbb39b76068872d64 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Fri, 14 Oct 2022 13:03:28 +0800 Subject: [PATCH 49/90] feat(MBAR): Add differentiable MBAR impl --- dmff/generators/__init__.py | 1 - dmff/generators/classical.py | 1 - dmff/mbar.py | 181 +++++++++++++++++++++++++++++++++++ 3 files changed, 181 insertions(+), 2 deletions(-) diff --git a/dmff/generators/__init__.py b/dmff/generators/__init__.py index 7d7146486..7bf876ff3 100644 --- a/dmff/generators/__init__.py +++ b/dmff/generators/__init__.py @@ -1,3 +1,2 @@ -print("IN API") from .admp import * from .classical import * diff --git a/dmff/generators/classical.py b/dmff/generators/classical.py index 6a5933ec3..0f6b5941c 100644 --- a/dmff/generators/classical.py +++ b/dmff/generators/classical.py @@ -118,7 +118,6 @@ def getJaxPotential(self): return self._jaxPotential -print("LOAD GENERATOR") dmff.api.jaxGenerators["HarmonicBondForce"] = HarmonicBondJaxGenerator diff --git a/dmff/mbar.py b/dmff/mbar.py index e69de29bb..048e47a48 100644 --- a/dmff/mbar.py +++ b/dmff/mbar.py @@ -0,0 +1,181 @@ +import numpy as np +import mdtraj as md +from pymbar import MBAR +import jax +import jax.numpy as jnp +from jax import grad +from tqdm import tqdm, trange + + +class BaseState: + def __init__(self, temperature, name): + self._temperature = temperature + self.name = name + + def calc_energy_frame(self, frame): + # implement this on your own + return 0.0 + + def calc_energy(self, trajectory): + # return beta * u + beta = 1. / self._temperature / 8.314 * 1000. + eners = [] + for frame in tqdm(trajectory): + e = self.calc_energy_frame(frame) + eners.append(e * beta) + return np.array(eners) + + +class Sample: + def __init__(self, trajectory, from_state): + self.trajectory = trajectory + self.from_state = from_state + self.energy_data = {} + + def generate_energy(self, state_list): + for state in state_list: + if state.name not in self.energy_data: + self.energy_data[state.name] = np.array( + [state.calc_energy(self.trajectory)]) + + +class MBAREstimator: + def __init__(self): + self.samples = [] + self.states = [] + self._mbar = None + self._umat = None + self._nk = None + self._full_samples = None + + def add_sample(self, sample): + self.samples.append(sample) + + def add_state(self, state): + self.states.append(state) + + def remove_sample(self, name): + init_num = len(self.samples) + self.samples = [s for s in self.samples if s.from_state != name] + final_num = len(self.samples) + assert init_num < final_num + + def remove_state(self, name): + init_num = len(self.states) + self.states = [s for s in self.states if s.name != name] + final_num = len(self.states) + assert init_num < final_num + + def compute_energy_matrix(self): + for sample in self.samples: + sample.generate_energy(self.states) + + def _build_umat(self): + nk_states = {state.name: 0 for state in self.states} + for sample in self.samples: + nk_states[sample.from_state] += sample.trajectory.n_frames + nk_names = [k.name for k in self.states] + nk = np.array([nk_states[k] for k in nk_states.keys()]) + umat = np.zeros((nk.shape[0], nk.sum())) + istart = 0 + traj_merge = [] + for nk_name in nk_names: + for sample in [s for s in self.samples if nk_name == s.from_state]: + traj_merge.append(sample.trajectory) + sample_frames = sample.trajectory.n_frames + iend = istart + sample_frames + for nnk, nk_name2 in enumerate(nk_names): + umat[nnk, istart:iend] = sample.energy_data[nk_name2] + istart = iend + return umat, nk, md.join(traj_merge) + + def optimize_mbar(self, initialize="BAR"): + self.compute_energy_matrix() + umat, nk, samples = self._build_umat() + self._umat = umat + self._nk = nk + self._full_samples = samples + + self._mbar = MBAR(self._umat, self._nk, initialize=initialize) + self._umat_jax = jax.numpy.array(self._umat) + self._free_energy_jax = jax.numpy.array(self._mbar.f_k) + + def estimate_weight(self, unew): + unew_mean = unew.mean() + du_1 = self._free_energy_jax.reshape((-1, 1)) - self._umat_jax + delta_u = du_1 + unew.reshape((1, -1)) - unew_mean - du_1.mean() + cm = 1. / (jax.numpy.exp(delta_u) * jax.numpy.array(self._nk).reshape( + (-1, 1))).sum(axis=0) + weight = cm / cm.sum() + return weight + + def _estimate_weight_numpy(self, unew_npy, return_cn=False): + unew_mean = unew_npy.mean() + du_1 = self._mbar.f_k.reshape((-1, 1)) - self._umat + delta_u = du_1 + unew_npy.reshape((1, -1)) - unew_mean - du_1.mean() + cn = 1. / (np.exp(delta_u) * self._nk.reshape((-1, 1))).sum(axis=0) + weight = cn / cn.sum() + if return_cn: + return weight, cn + else: + return weight + + def _computeCovar(self, W, N_k): + K, N = W.shape + Ndiag = np.diag(N_k) + I = np.identity(K, dtype=np.float64) + + S2, V = np.linalg.eigh(W @ W.T) + S2[np.where(S2 < 0.0)] = 0.0 + Sigma = np.diag(np.sqrt(S2)) + + # Compute covariance + Theta = (V @ Sigma @ np.linalg.pinv( + I - Sigma @ V.T @ Ndiag @ V @ Sigma, rcond=1e-10) @ Sigma @ V.T) + return Theta + + def compute_covar_mat(self, unew): + wnew = self._estimate_weight_numpy(unew) + wappend = np.concatenate( + [self._mbar.W_nk.T, wnew.reshape((1, -1))], axis=0) + + N_k = np.zeros((self._mbar.N_k.shape[0] + 1, )) + N_k[:-1] = self._mbar.N_k[:] + newcov = self._computeCovar(wappend, N_k) + return newcov + + def compute_variance(self, unew, prop): + wnew, cn = self._estimate_weight_numpy(unew, return_cn=True) + ca = (1. / cn).sum() + A_ave = (prop * wnew).sum() + W_A = wnew * (prop / A_ave) + + wappend = np.concatenate( + [self._mbar.W_nk.T, + wnew.reshape((1, -1)), + W_A.reshape((1, -1))], + axis=0) + + N_k = np.zeros((self._mbar.N_k.shape[0] + 2, )) + N_k[:-2] = self._mbar.N_k[:] + + newcov = self._computeCovar(wappend, N_k) + return A_ave * A_ave * (newcov[-2, -2] + newcov[-1, -1] - + 2. * newcov[-1, -2]) + + def estimate_effective_sample(self, unew, decompose=False): + wnew, cn = self._estimate_weight_numpy(unew, return_cn=True) + eff_samples = 1. / (wnew**2).sum() + if decompose: + state_effect = np.zeros((len(self.states))) + argsort = np.argsort(wnew)[::-1][:int(eff_samples) + 1] + for nstate in range(state_effect.shape[0]): + istart = self._nk[:nstate].sum() + iend = istart + self._nk[nstate] + state_effect[nstate] = ((argsort > istart) & + (argsort < iend)).sum() + return eff_samples, state_effect + return eff_samples + + def estimate_free_energy(self, unew): + pass \ No newline at end of file From 1b6473e66dce32b5a9d8fe06a7a85beaa1905518 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Wed, 19 Oct 2022 09:57:43 +0800 Subject: [PATCH 50/90] bug fix: record the name of matched template --- dmff/api.py | 5 +++++ dmff/generators/classical.py | 9 +++++---- 2 files changed, 10 insertions(+), 4 deletions(-) diff --git a/dmff/api.py b/dmff/api.py index 0d10fc4ca..560b7e9e9 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -93,6 +93,7 @@ def totalPE(positions, box, pairs, params): class Hamiltonian(app.forcefield.ForceField): def __init__(self, *xmlnames): super().__init__(*xmlnames) + self._pseudo_ff = app.ForceField(*xmlnames) # parse XML forcefields self.fftree = ForcefieldTree('ForcefieldTree') self.xmlparser = XMLParser(self.fftree) @@ -137,6 +138,10 @@ def createPotential(self, **args): # load_constraints_from_system_if_needed # create potentials + pseudo_data = app.ForceField._SystemData(topology) + residueTemplates = {} + templateForResidue = self._pseudo_ff._matchAllResiduesToTemplates(pseudo_data, topology, residueTemplates, False) + self.templateNameForResidue = [i.name for i in templateForResidue] system = self.createSystem( topology, diff --git a/dmff/generators/classical.py b/dmff/generators/classical.py index 0f6b5941c..dea8a77c5 100644 --- a/dmff/generators/classical.py +++ b/dmff/generators/classical.py @@ -455,7 +455,7 @@ def extract(self): atomname = resnode.get_attribs("Atom", "name") shift = len(self.ra2idx) for natom, aname in enumerate(atomname): - self.ra2idx[(resname, aname)] = shift + natom + self.ra2idx[(resname, natom)] = shift + natom self.idx2rai[shift + natom] = (resname, atomname, natom) for prm in self.from_residue: atomval = resnode.get_attribs("Atom", prm) @@ -542,9 +542,10 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, for prm in self.from_residue: maps[prm] = [] for atom in data.atoms: - resname, aname = atom.residue.name, atom.name - maps[prm].append(self.ra2idx[(resname, aname)]) - # TODO: implement NBFIX + templateName = self.ff.templateNameForResidue[atom.residue.index] + aidx = data.atomTemplateIndexes[atom] + resname, aname = templateName, atom.name + maps[prm].append(self.ra2idx[(resname, aidx)]) map_nbfix = [] map_nbfix = np.array(map_nbfix, dtype=int).reshape((-1, 2)) From 13aa8cbc7f01244bae8d51bc4bde7c3c37f05c5b Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Wed, 26 Oct 2022 15:26:48 +0800 Subject: [PATCH 51/90] Add unit test for MBAR estimator --- tests/data/w1_npt.dcd | Bin 0 -> 1089876 bytes tests/data/w2_npt.dcd | Bin 0 -> 1089876 bytes tests/data/water1.xml | 25 ++ tests/data/water2.xml | 25 ++ tests/data/water3.xml | 25 ++ tests/data/waterbox.pdb | 757 +++++++++++++++++++++++++++++++++++ tests/test_mbar/test_mbar.py | 236 +++++++++++ 7 files changed, 1068 insertions(+) create mode 100644 tests/data/w1_npt.dcd create mode 100644 tests/data/w2_npt.dcd create mode 100644 tests/data/water1.xml create mode 100644 tests/data/water2.xml create mode 100644 tests/data/water3.xml create mode 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index 000000000..d4558daeb --- /dev/null +++ b/tests/data/water2.xml @@ -0,0 +1,25 @@ + + + + + + + + + + + + + + /Users/xinyan/DMFF/spcfw_ut/spcfw.xml + + + + + + + + + + + \ No newline at end of file diff --git a/tests/data/water3.xml b/tests/data/water3.xml new file mode 100644 index 000000000..9efa989bf --- /dev/null +++ b/tests/data/water3.xml @@ -0,0 +1,25 @@ + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/tests/data/waterbox.pdb b/tests/data/waterbox.pdb new file mode 100644 index 000000000..bcb8fd7f0 --- /dev/null +++ b/tests/data/waterbox.pdb @@ -0,0 +1,757 @@ +HEADER +TITLE Built with Packmol through Packmol Memgen +REMARK Packmol generated pdb file, Packmol Memgen estimated parameters +REMARK Home-Page: http://www.ime.unicamp.br/~martinez/packmol +REMARK +CRYST1 22.20 22.20 22.22 90.00 90.00 90.00 P 1 1 +HETATM 1 O HOH A 1 4.210 14.854 3.889 1.00 0.00 O +HETATM 2 H1 HOH A 1 5.084 15.025 4.240 1.00 0.00 H +HETATM 3 H2 HOH A 1 3.634 15.434 4.388 1.00 0.00 H +HETATM 4 O HOH A 2 14.950 3.112 16.341 1.00 0.00 O +HETATM 5 H1 HOH A 2 14.613 3.219 15.451 1.00 0.00 H +HETATM 6 H2 HOH A 2 14.182 2.878 16.862 1.00 0.00 H +HETATM 7 O HOH A 3 5.511 10.760 1.916 1.00 0.00 O +HETATM 8 H1 HOH A 3 4.741 10.900 2.466 1.00 0.00 H +HETATM 9 H2 HOH A 3 5.168 10.748 1.022 1.00 0.00 H +HETATM 10 O HOH A 4 10.307 13.966 19.730 1.00 0.00 O +HETATM 11 H1 HOH A 4 9.544 13.405 19.868 1.00 0.00 H +HETATM 12 H2 HOH A 4 10.892 13.759 20.459 1.00 0.00 H +HETATM 13 O HOH A 5 2.005 10.407 13.006 1.00 0.00 O +HETATM 14 H1 HOH A 5 1.469 10.341 13.797 1.00 0.00 H +HETATM 15 H2 HOH A 5 1.595 11.106 12.497 1.00 0.00 H +HETATM 16 O HOH A 6 19.620 8.171 20.640 1.00 0.00 O +HETATM 17 H1 HOH A 6 20.014 8.372 19.792 1.00 0.00 H +HETATM 18 H2 HOH A 6 19.779 8.953 21.169 1.00 0.00 H +HETATM 19 O HOH A 7 9.653 9.379 6.401 1.00 0.00 O +HETATM 20 H1 HOH A 7 9.857 8.960 7.237 1.00 0.00 H +HETATM 21 H2 HOH A 7 9.879 8.722 5.743 1.00 0.00 H +HETATM 22 O HOH A 8 12.571 10.493 13.183 1.00 0.00 O +HETATM 23 H1 HOH A 8 12.849 10.053 13.987 1.00 0.00 H +HETATM 24 H2 HOH A 8 12.976 9.986 12.480 1.00 0.00 H +HETATM 25 O HOH A 9 6.592 1.144 2.761 1.00 0.00 O +HETATM 26 H1 HOH A 9 5.801 1.000 3.280 1.00 0.00 H +HETATM 27 H2 HOH A 9 6.454 1.995 2.346 1.00 0.00 H +HETATM 28 O HOH A 10 14.243 19.425 9.279 1.00 0.00 O +HETATM 29 H1 HOH A 10 13.950 18.942 10.052 1.00 0.00 H +HETATM 30 H2 HOH A 10 14.620 18.756 8.708 1.00 0.00 H +HETATM 31 O HOH A 11 12.327 2.107 19.954 1.00 0.00 O +HETATM 32 H1 HOH A 11 12.903 2.541 19.325 1.00 0.00 H +HETATM 33 H2 HOH A 11 11.621 2.735 20.105 1.00 0.00 H +HETATM 34 O HOH A 12 7.635 7.310 8.464 1.00 0.00 O +HETATM 35 H1 HOH A 12 7.341 8.193 8.687 1.00 0.00 H +HETATM 36 H2 HOH A 12 8.486 7.440 8.045 1.00 0.00 H +HETATM 37 O HOH A 13 4.394 13.889 6.781 1.00 0.00 O +HETATM 38 H1 HOH A 13 3.694 13.928 6.129 1.00 0.00 H +HETATM 39 H2 HOH A 13 5.026 14.548 6.492 1.00 0.00 H +HETATM 40 O HOH A 14 3.588 16.707 20.930 1.00 0.00 O +HETATM 41 H1 HOH A 14 3.859 16.712 21.848 1.00 0.00 H +HETATM 42 H2 HOH A 14 4.404 16.806 20.440 1.00 0.00 H +HETATM 43 O HOH A 15 4.785 15.993 16.720 1.00 0.00 O +HETATM 44 H1 HOH A 15 4.381 15.213 17.101 1.00 0.00 H +HETATM 45 H2 HOH A 15 4.137 16.317 16.095 1.00 0.00 H +HETATM 46 O HOH A 16 9.513 19.821 5.703 1.00 0.00 O +HETATM 47 H1 HOH A 16 9.835 19.638 4.820 1.00 0.00 H +HETATM 48 H2 HOH A 16 9.744 19.042 6.209 1.00 0.00 H +HETATM 49 O HOH A 17 10.844 17.785 1.309 1.00 0.00 O +HETATM 50 H1 HOH A 17 11.669 18.159 1.000 1.00 0.00 H +HETATM 51 H2 HOH A 17 10.818 18.000 2.242 1.00 0.00 H +HETATM 52 O HOH A 18 15.376 4.829 14.164 1.00 0.00 O +HETATM 53 H1 HOH A 18 14.854 5.294 14.819 1.00 0.00 H +HETATM 54 H2 HOH A 18 15.442 5.442 13.432 1.00 0.00 H +HETATM 55 O HOH A 19 18.069 17.084 13.593 1.00 0.00 O +HETATM 56 H1 HOH A 19 18.994 17.250 13.407 1.00 0.00 H +HETATM 57 H2 HOH A 19 17.598 17.625 12.960 1.00 0.00 H +HETATM 58 O HOH A 20 5.693 20.884 7.266 1.00 0.00 O +HETATM 59 H1 HOH A 20 6.385 21.016 7.915 1.00 0.00 H +HETATM 60 H2 HOH A 20 5.199 20.132 7.593 1.00 0.00 H +HETATM 61 O HOH A 21 21.943 9.765 6.049 1.00 0.00 O +HETATM 62 H1 HOH A 21 21.342 9.699 6.791 1.00 0.00 H +HETATM 63 H2 HOH A 21 21.394 9.612 5.281 1.00 0.00 H +HETATM 64 O HOH A 22 21.282 21.273 17.434 1.00 0.00 O +HETATM 65 H1 HOH A 22 20.808 21.991 17.014 1.00 0.00 H +HETATM 66 H2 HOH A 22 22.005 21.082 16.837 1.00 0.00 H +HETATM 67 O HOH A 23 12.079 10.155 5.386 1.00 0.00 O +HETATM 68 H1 HOH A 23 12.170 9.208 5.490 1.00 0.00 H +HETATM 69 H2 HOH A 23 11.277 10.264 4.874 1.00 0.00 H +HETATM 70 O HOH A 24 11.229 17.415 4.760 1.00 0.00 O +HETATM 71 H1 HOH A 24 10.577 17.162 5.413 1.00 0.00 H +HETATM 72 H2 HOH A 24 11.566 18.255 5.071 1.00 0.00 H +HETATM 73 O HOH A 25 6.102 9.301 11.714 1.00 0.00 O +HETATM 74 H1 HOH A 25 6.018 9.320 10.760 1.00 0.00 H +HETATM 75 H2 HOH A 25 6.039 8.373 11.941 1.00 0.00 H +HETATM 76 O HOH A 26 16.628 1.338 17.360 1.00 0.00 O +HETATM 77 H1 HOH A 26 16.714 2.291 17.338 1.00 0.00 H +HETATM 78 H2 HOH A 26 17.356 1.020 16.827 1.00 0.00 H +HETATM 79 O HOH A 27 12.658 22.000 14.400 1.00 0.00 O +HETATM 80 H1 HOH A 27 12.893 21.974 15.328 1.00 0.00 H +HETATM 81 H2 HOH A 27 12.508 21.085 14.165 1.00 0.00 H +HETATM 82 O HOH A 28 14.219 18.841 1.866 1.00 0.00 O +HETATM 83 H1 HOH A 28 13.474 19.153 2.380 1.00 0.00 H +HETATM 84 H2 HOH A 28 14.092 19.231 1.001 1.00 0.00 H +HETATM 85 O HOH A 29 19.225 17.894 21.300 1.00 0.00 O +HETATM 86 H1 HOH A 29 19.251 18.375 20.472 1.00 0.00 H +HETATM 87 H2 HOH A 29 19.444 18.548 21.963 1.00 0.00 H +HETATM 88 O HOH A 30 14.999 1.609 5.424 1.00 0.00 O +HETATM 89 H1 HOH A 30 15.739 1.001 5.427 1.00 0.00 H +HETATM 90 H2 HOH A 30 14.550 1.444 6.253 1.00 0.00 H +HETATM 91 O HOH A 31 15.035 3.705 20.920 1.00 0.00 O +HETATM 92 H1 HOH A 31 15.527 3.150 21.527 1.00 0.00 H +HETATM 93 H2 HOH A 31 14.143 3.361 20.951 1.00 0.00 H +HETATM 94 O HOH A 32 12.168 1.917 4.184 1.00 0.00 O +HETATM 95 H1 HOH A 32 11.308 2.239 3.916 1.00 0.00 H +HETATM 96 H2 HOH A 32 12.643 2.702 4.456 1.00 0.00 H +HETATM 97 O HOH A 33 18.510 12.575 4.468 1.00 0.00 O +HETATM 98 H1 HOH A 33 18.580 12.049 5.265 1.00 0.00 H +HETATM 99 H2 HOH A 33 19.410 12.837 4.275 1.00 0.00 H +HETATM 100 O HOH A 34 20.354 7.234 6.846 1.00 0.00 O +HETATM 101 H1 HOH A 34 21.132 7.458 6.336 1.00 0.00 H +HETATM 102 H2 HOH A 34 19.632 7.298 6.222 1.00 0.00 H +HETATM 103 O HOH A 35 15.552 7.902 14.551 1.00 0.00 O +HETATM 104 H1 HOH A 35 15.612 7.295 15.289 1.00 0.00 H +HETATM 105 H2 HOH A 35 16.373 8.393 14.578 1.00 0.00 H +HETATM 106 O HOH A 36 9.682 2.104 11.639 1.00 0.00 O +HETATM 107 H1 HOH A 36 8.806 2.484 11.567 1.00 0.00 H +HETATM 108 H2 HOH A 36 9.545 1.163 11.531 1.00 0.00 H +HETATM 109 O HOH A 37 3.686 6.953 2.319 1.00 0.00 O +HETATM 110 H1 HOH A 37 4.442 6.632 2.811 1.00 0.00 H +HETATM 111 H2 HOH A 37 2.944 6.818 2.908 1.00 0.00 H +HETATM 112 O HOH A 38 6.245 21.968 1.464 1.00 0.00 O +HETATM 113 H1 HOH A 38 5.306 21.985 1.653 1.00 0.00 H +HETATM 114 H2 HOH A 38 6.491 21.048 1.556 1.00 0.00 H +HETATM 115 O HOH A 39 21.331 17.087 8.818 1.00 0.00 O +HETATM 116 H1 HOH A 39 20.894 16.430 8.277 1.00 0.00 H +HETATM 117 H2 HOH A 39 20.921 17.915 8.567 1.00 0.00 H +HETATM 118 O HOH A 40 8.610 11.918 16.553 1.00 0.00 O +HETATM 119 H1 HOH A 40 8.935 12.381 17.325 1.00 0.00 H +HETATM 120 H2 HOH A 40 8.812 12.501 15.821 1.00 0.00 H +HETATM 121 O HOH A 41 14.047 17.731 15.774 1.00 0.00 O +HETATM 122 H1 HOH A 41 14.738 17.920 16.409 1.00 0.00 H +HETATM 123 H2 HOH A 41 13.240 17.746 16.289 1.00 0.00 H +HETATM 124 O HOH A 42 15.423 20.184 11.168 1.00 0.00 O +HETATM 125 H1 HOH A 42 15.611 19.406 11.692 1.00 0.00 H +HETATM 126 H2 HOH A 42 15.297 20.882 11.811 1.00 0.00 H +HETATM 127 O HOH A 43 14.133 3.508 10.354 1.00 0.00 O +HETATM 128 H1 HOH A 43 13.484 3.641 11.045 1.00 0.00 H +HETATM 129 H2 HOH A 43 14.873 4.059 10.610 1.00 0.00 H +HETATM 130 O HOH A 44 6.440 14.996 8.434 1.00 0.00 O +HETATM 131 H1 HOH A 44 6.884 15.782 8.753 1.00 0.00 H +HETATM 132 H2 HOH A 44 6.173 14.533 9.228 1.00 0.00 H +HETATM 133 O HOH A 45 20.473 19.156 17.926 1.00 0.00 O +HETATM 134 H1 HOH A 45 20.222 19.296 18.839 1.00 0.00 H +HETATM 135 H2 HOH A 45 19.814 19.633 17.421 1.00 0.00 H +HETATM 136 O HOH A 46 4.437 20.921 17.636 1.00 0.00 O +HETATM 137 H1 HOH A 46 4.251 21.047 18.567 1.00 0.00 H +HETATM 138 H2 HOH A 46 4.274 21.777 17.241 1.00 0.00 H +HETATM 139 O HOH A 47 2.742 19.882 15.715 1.00 0.00 O +HETATM 140 H1 HOH A 47 3.267 20.653 15.499 1.00 0.00 H +HETATM 141 H2 HOH A 47 1.853 20.116 15.449 1.00 0.00 H +HETATM 142 O HOH A 48 14.180 4.665 1.603 1.00 0.00 O +HETATM 143 H1 HOH A 48 13.761 4.044 1.007 1.00 0.00 H +HETATM 144 H2 HOH A 48 15.113 4.462 1.543 1.00 0.00 H +HETATM 145 O HOH A 49 15.174 1.695 19.133 1.00 0.00 O +HETATM 146 H1 HOH A 49 15.134 2.608 18.848 1.00 0.00 H +HETATM 147 H2 HOH A 49 14.612 1.226 18.516 1.00 0.00 H +HETATM 148 O HOH A 50 2.380 3.158 8.689 1.00 0.00 O +HETATM 149 H1 HOH A 50 3.036 2.466 8.609 1.00 0.00 H +HETATM 150 H2 HOH A 50 2.890 3.961 8.788 1.00 0.00 H +HETATM 151 O HOH A 51 8.190 12.568 1.936 1.00 0.00 O +HETATM 152 H1 HOH A 51 8.985 12.242 2.358 1.00 0.00 H +HETATM 153 H2 HOH A 51 7.917 13.308 2.479 1.00 0.00 H +HETATM 154 O HOH A 52 11.174 6.699 18.146 1.00 0.00 O +HETATM 155 H1 HOH A 52 11.032 7.003 17.249 1.00 0.00 H +HETATM 156 H2 HOH A 52 10.491 7.134 18.657 1.00 0.00 H +HETATM 157 O HOH A 53 14.866 13.448 20.760 1.00 0.00 O +HETATM 158 H1 HOH A 53 14.908 13.638 19.823 1.00 0.00 H +HETATM 159 H2 HOH A 53 15.376 14.147 21.170 1.00 0.00 H +HETATM 160 O HOH A 54 7.037 6.865 14.955 1.00 0.00 O +HETATM 161 H1 HOH A 54 7.495 6.815 15.794 1.00 0.00 H +HETATM 162 H2 HOH A 54 6.226 6.377 15.095 1.00 0.00 H +HETATM 163 O HOH A 55 9.888 20.040 18.968 1.00 0.00 O +HETATM 164 H1 HOH A 55 9.964 19.250 19.503 1.00 0.00 H +HETATM 165 H2 HOH A 55 9.735 19.715 18.081 1.00 0.00 H +HETATM 166 O HOH A 56 6.370 10.398 13.604 1.00 0.00 O +HETATM 167 H1 HOH A 56 6.264 9.503 13.928 1.00 0.00 H +HETATM 168 H2 HOH A 56 6.019 10.949 14.303 1.00 0.00 H +HETATM 169 O HOH A 57 18.378 10.460 18.490 1.00 0.00 O +HETATM 170 H1 HOH A 57 18.878 10.888 19.185 1.00 0.00 H +HETATM 171 H2 HOH A 57 18.695 9.557 18.487 1.00 0.00 H +HETATM 172 O HOH A 58 13.372 5.441 17.482 1.00 0.00 O +HETATM 173 H1 HOH A 58 13.334 4.596 17.930 1.00 0.00 H +HETATM 174 H2 HOH A 58 12.601 5.446 16.915 1.00 0.00 H +HETATM 175 O HOH A 59 10.092 10.779 13.182 1.00 0.00 O +HETATM 176 H1 HOH A 59 9.220 11.164 13.089 1.00 0.00 H +HETATM 177 H2 HOH A 59 10.640 11.500 13.490 1.00 0.00 H +HETATM 178 O HOH A 60 3.149 13.349 17.381 1.00 0.00 O +HETATM 179 H1 HOH A 60 3.986 13.068 17.749 1.00 0.00 H +HETATM 180 H2 HOH A 60 2.853 12.601 16.862 1.00 0.00 H +HETATM 181 O HOH A 61 3.576 17.757 7.949 1.00 0.00 O +HETATM 182 H1 HOH A 61 3.464 16.887 7.565 1.00 0.00 H +HETATM 183 H2 HOH A 61 3.532 18.355 7.203 1.00 0.00 H +HETATM 184 O HOH A 62 19.890 12.089 7.668 1.00 0.00 O +HETATM 185 H1 HOH A 62 18.964 11.850 7.623 1.00 0.00 H +HETATM 186 H2 HOH A 62 20.277 11.696 6.885 1.00 0.00 H +HETATM 187 O HOH A 63 8.642 21.998 3.567 1.00 0.00 O +HETATM 188 H1 HOH A 63 8.494 21.692 4.462 1.00 0.00 H +HETATM 189 H2 HOH A 63 8.075 21.446 3.028 1.00 0.00 H +HETATM 190 O HOH A 64 5.006 4.400 15.570 1.00 0.00 O +HETATM 191 H1 HOH A 64 4.578 3.549 15.667 1.00 0.00 H +HETATM 192 H2 HOH A 64 5.568 4.299 14.801 1.00 0.00 H +HETATM 193 O HOH A 65 20.282 3.092 7.696 1.00 0.00 O +HETATM 194 H1 HOH A 65 21.035 2.515 7.568 1.00 0.00 H +HETATM 195 H2 HOH A 65 19.709 2.610 8.292 1.00 0.00 H +HETATM 196 O HOH A 66 11.976 13.763 5.301 1.00 0.00 O +HETATM 197 H1 HOH A 66 11.952 14.072 6.207 1.00 0.00 H +HETATM 198 H2 HOH A 66 12.172 14.546 4.786 1.00 0.00 H +HETATM 199 O HOH A 67 9.082 4.898 7.316 1.00 0.00 O +HETATM 200 H1 HOH A 67 8.498 5.197 8.013 1.00 0.00 H +HETATM 201 H2 HOH A 67 8.651 4.121 6.959 1.00 0.00 H +HETATM 202 O HOH A 68 10.328 15.837 3.289 1.00 0.00 O +HETATM 203 H1 HOH A 68 9.899 15.259 3.920 1.00 0.00 H +HETATM 204 H2 HOH A 68 10.108 15.464 2.435 1.00 0.00 H +HETATM 205 O HOH A 69 5.912 16.398 2.646 1.00 0.00 O +HETATM 206 H1 HOH A 69 5.992 15.728 1.967 1.00 0.00 H +HETATM 207 H2 HOH A 69 5.808 17.217 2.162 1.00 0.00 H +HETATM 208 O HOH A 70 1.008 9.017 18.942 1.00 0.00 O +HETATM 209 H1 HOH A 70 1.363 9.228 18.078 1.00 0.00 H +HETATM 210 H2 HOH A 70 1.028 9.847 19.419 1.00 0.00 H +HETATM 211 O HOH A 71 12.037 13.333 11.838 1.00 0.00 O +HETATM 212 H1 HOH A 71 12.266 12.929 12.675 1.00 0.00 H +HETATM 213 H2 HOH A 71 12.828 13.802 11.574 1.00 0.00 H +HETATM 214 O HOH A 72 20.917 5.720 14.335 1.00 0.00 O +HETATM 215 H1 HOH A 72 20.495 6.356 13.757 1.00 0.00 H +HETATM 216 H2 HOH A 72 20.722 4.871 13.940 1.00 0.00 H +HETATM 217 O HOH A 73 8.971 3.223 19.320 1.00 0.00 O +HETATM 218 H1 HOH A 73 9.184 3.898 18.675 1.00 0.00 H +HETATM 219 H2 HOH A 73 9.543 3.414 20.064 1.00 0.00 H +HETATM 220 O HOH A 74 9.062 21.127 8.190 1.00 0.00 O +HETATM 221 H1 HOH A 74 8.539 20.701 7.510 1.00 0.00 H +HETATM 222 H2 HOH A 74 8.677 22.000 8.275 1.00 0.00 H +HETATM 223 O HOH A 75 17.862 5.725 5.828 1.00 0.00 O +HETATM 224 H1 HOH A 75 18.109 5.174 6.570 1.00 0.00 H +HETATM 225 H2 HOH A 75 17.477 5.118 5.197 1.00 0.00 H +HETATM 226 O HOH A 76 18.979 6.678 4.201 1.00 0.00 O +HETATM 227 H1 HOH A 76 18.075 6.802 3.911 1.00 0.00 H +HETATM 228 H2 HOH A 76 19.509 6.915 3.440 1.00 0.00 H +HETATM 229 O HOH A 77 12.689 4.453 7.777 1.00 0.00 O +HETATM 230 H1 HOH A 77 13.426 3.849 7.683 1.00 0.00 H +HETATM 231 H2 HOH A 77 13.046 5.305 7.527 1.00 0.00 H +HETATM 232 O HOH A 78 17.131 17.611 10.058 1.00 0.00 O +HETATM 233 H1 HOH A 78 17.147 16.978 9.340 1.00 0.00 H +HETATM 234 H2 HOH A 78 16.223 17.910 10.094 1.00 0.00 H +HETATM 235 O HOH A 79 2.123 5.315 17.821 1.00 0.00 O +HETATM 236 H1 HOH A 79 2.023 6.124 18.323 1.00 0.00 H +HETATM 237 H2 HOH A 79 2.248 4.636 18.484 1.00 0.00 H +HETATM 238 O HOH A 80 3.910 20.710 10.586 1.00 0.00 O +HETATM 239 H1 HOH A 80 3.688 20.229 9.789 1.00 0.00 H +HETATM 240 H2 HOH A 80 3.800 21.630 10.349 1.00 0.00 H +HETATM 241 O HOH A 81 15.237 9.832 2.767 1.00 0.00 O +HETATM 242 H1 HOH A 81 15.537 9.599 1.889 1.00 0.00 H +HETATM 243 H2 HOH A 81 16.039 9.889 3.287 1.00 0.00 H +HETATM 244 O HOH A 82 13.266 16.140 6.662 1.00 0.00 O +HETATM 245 H1 HOH A 82 13.142 16.717 5.909 1.00 0.00 H +HETATM 246 H2 HOH A 82 12.486 16.275 7.200 1.00 0.00 H +HETATM 247 O HOH A 83 16.092 15.363 12.866 1.00 0.00 O +HETATM 248 H1 HOH A 83 16.256 14.854 12.072 1.00 0.00 H +HETATM 249 H2 HOH A 83 16.870 15.226 13.405 1.00 0.00 H +HETATM 250 O HOH A 84 10.470 14.102 13.192 1.00 0.00 O +HETATM 251 H1 HOH A 84 10.036 13.618 13.895 1.00 0.00 H +HETATM 252 H2 HOH A 84 10.198 15.010 13.324 1.00 0.00 H +HETATM 253 O HOH A 85 4.142 6.431 13.037 1.00 0.00 O +HETATM 254 H1 HOH A 85 4.523 6.157 12.202 1.00 0.00 H +HETATM 255 H2 HOH A 85 4.843 6.916 13.472 1.00 0.00 H +HETATM 256 O HOH A 86 5.260 1.248 18.245 1.00 0.00 O +HETATM 257 H1 HOH A 86 4.431 1.478 18.665 1.00 0.00 H +HETATM 258 H2 HOH A 86 5.016 1.001 17.354 1.00 0.00 H +HETATM 259 O HOH A 87 8.224 17.808 2.922 1.00 0.00 O +HETATM 260 H1 HOH A 87 8.244 16.914 2.582 1.00 0.00 H +HETATM 261 H2 HOH A 87 8.999 17.870 3.479 1.00 0.00 H +HETATM 262 O HOH A 88 15.182 13.501 1.978 1.00 0.00 O +HETATM 263 H1 HOH A 88 14.721 12.693 1.750 1.00 0.00 H +HETATM 264 H2 HOH A 88 14.734 13.818 2.762 1.00 0.00 H +HETATM 265 O HOH A 89 19.630 20.823 1.434 1.00 0.00 O +HETATM 266 H1 HOH A 89 19.268 19.946 1.561 1.00 0.00 H +HETATM 267 H2 HOH A 89 19.288 21.332 2.169 1.00 0.00 H +HETATM 268 O HOH A 90 20.758 6.938 17.982 1.00 0.00 O +HETATM 269 H1 HOH A 90 20.147 7.572 17.607 1.00 0.00 H +HETATM 270 H2 HOH A 90 20.209 6.194 18.229 1.00 0.00 H +HETATM 271 O HOH A 91 17.215 11.792 13.328 1.00 0.00 O +HETATM 272 H1 HOH A 91 17.940 11.609 12.731 1.00 0.00 H +HETATM 273 H2 HOH A 91 16.768 12.543 12.939 1.00 0.00 H +HETATM 274 O HOH A 92 6.537 11.426 8.821 1.00 0.00 O +HETATM 275 H1 HOH A 92 7.224 11.302 9.476 1.00 0.00 H +HETATM 276 H2 HOH A 92 6.087 10.582 8.783 1.00 0.00 H +HETATM 277 O HOH A 93 11.243 7.284 8.483 1.00 0.00 O +HETATM 278 H1 HOH A 93 11.106 6.962 7.592 1.00 0.00 H +HETATM 279 H2 HOH A 93 12.185 7.440 8.539 1.00 0.00 H +HETATM 280 O HOH A 94 15.569 16.005 18.987 1.00 0.00 O +HETATM 281 H1 HOH A 94 15.508 16.369 18.104 1.00 0.00 H +HETATM 282 H2 HOH A 94 14.664 15.977 19.297 1.00 0.00 H +HETATM 283 O HOH A 95 20.760 2.287 18.627 1.00 0.00 O +HETATM 284 H1 HOH A 95 20.315 3.030 18.220 1.00 0.00 H +HETATM 285 H2 HOH A 95 20.556 2.367 19.559 1.00 0.00 H +HETATM 286 O HOH A 96 17.170 19.035 15.139 1.00 0.00 O +HETATM 287 H1 HOH A 96 16.804 19.201 16.008 1.00 0.00 H +HETATM 288 H2 HOH A 96 16.979 19.830 14.643 1.00 0.00 H +HETATM 289 O HOH A 97 9.272 15.722 7.419 1.00 0.00 O +HETATM 290 H1 HOH A 97 8.482 16.128 7.064 1.00 0.00 H +HETATM 291 H2 HOH A 97 9.712 16.429 7.892 1.00 0.00 H +HETATM 292 O HOH A 98 18.201 8.060 16.683 1.00 0.00 O +HETATM 293 H1 HOH A 98 17.815 7.789 17.516 1.00 0.00 H +HETATM 294 H2 HOH A 98 17.772 7.509 16.029 1.00 0.00 H +HETATM 295 O HOH A 99 5.648 18.258 9.923 1.00 0.00 O +HETATM 296 H1 HOH A 99 6.005 18.498 9.068 1.00 0.00 H +HETATM 297 H2 HOH A 99 6.315 17.692 10.311 1.00 0.00 H +HETATM 298 O HOH A 100 16.221 21.185 21.497 1.00 0.00 O +HETATM 299 H1 HOH A 100 16.596 21.362 20.634 1.00 0.00 H +HETATM 300 H2 HOH A 100 16.381 21.985 21.997 1.00 0.00 H +HETATM 301 O HOH A 101 11.612 8.509 3.509 1.00 0.00 O +HETATM 302 H1 HOH A 101 11.386 8.603 2.584 1.00 0.00 H +HETATM 303 H2 HOH A 101 11.177 7.701 3.781 1.00 0.00 H +HETATM 304 O HOH A 102 21.449 3.370 10.872 1.00 0.00 O +HETATM 305 H1 HOH A 102 20.740 3.330 10.231 1.00 0.00 H +HETATM 306 H2 HOH A 102 21.142 2.835 11.604 1.00 0.00 H +HETATM 307 O HOH A 103 8.526 19.845 1.005 1.00 0.00 O +HETATM 308 H1 HOH A 103 7.860 19.208 1.264 1.00 0.00 H +HETATM 309 H2 HOH A 103 9.343 19.493 1.357 1.00 0.00 H +HETATM 310 O HOH A 104 1.045 21.546 12.589 1.00 0.00 O +HETATM 311 H1 HOH A 104 1.011 21.879 13.486 1.00 0.00 H +HETATM 312 H2 HOH A 104 1.787 22.001 12.193 1.00 0.00 H +HETATM 313 O HOH A 105 19.796 2.005 5.558 1.00 0.00 O +HETATM 314 H1 HOH A 105 18.983 2.437 5.821 1.00 0.00 H +HETATM 315 H2 HOH A 105 19.680 1.094 5.825 1.00 0.00 H +HETATM 316 O HOH A 106 12.584 11.573 17.839 1.00 0.00 O +HETATM 317 H1 HOH A 106 12.606 11.962 16.965 1.00 0.00 H +HETATM 318 H2 HOH A 106 11.894 12.052 18.297 1.00 0.00 H +HETATM 319 O HOH A 107 3.959 7.314 4.937 1.00 0.00 O +HETATM 320 H1 HOH A 107 3.653 6.444 5.191 1.00 0.00 H +HETATM 321 H2 HOH A 107 4.295 7.696 5.748 1.00 0.00 H +HETATM 322 O HOH A 108 15.449 21.405 14.572 1.00 0.00 O +HETATM 323 H1 HOH A 108 15.411 21.815 15.436 1.00 0.00 H +HETATM 324 H2 HOH A 108 16.016 21.980 14.059 1.00 0.00 H +HETATM 325 O HOH A 109 13.933 10.776 21.050 1.00 0.00 O +HETATM 326 H1 HOH A 109 13.857 9.934 20.601 1.00 0.00 H +HETATM 327 H2 HOH A 109 14.017 11.416 20.344 1.00 0.00 H +HETATM 328 O HOH A 110 9.322 3.184 1.385 1.00 0.00 O +HETATM 329 H1 HOH A 110 8.900 2.410 1.757 1.00 0.00 H +HETATM 330 H2 HOH A 110 8.605 3.687 1.000 1.00 0.00 H +HETATM 331 O HOH A 111 18.919 13.520 10.599 1.00 0.00 O +HETATM 332 H1 HOH A 111 18.790 13.445 11.544 1.00 0.00 H +HETATM 333 H2 HOH A 111 18.100 13.895 10.274 1.00 0.00 H +HETATM 334 O HOH A 112 15.463 10.033 18.019 1.00 0.00 O +HETATM 335 H1 HOH A 112 16.279 9.733 17.618 1.00 0.00 H +HETATM 336 H2 HOH A 112 15.666 10.104 18.951 1.00 0.00 H +HETATM 337 O HOH A 113 8.033 13.273 10.984 1.00 0.00 O +HETATM 338 H1 HOH A 113 8.369 13.868 11.654 1.00 0.00 H +HETATM 339 H2 HOH A 113 7.157 13.038 11.290 1.00 0.00 H +HETATM 340 O HOH A 114 17.261 1.887 14.807 1.00 0.00 O +HETATM 341 H1 HOH A 114 16.867 1.221 14.243 1.00 0.00 H +HETATM 342 H2 HOH A 114 18.031 2.186 14.323 1.00 0.00 H +HETATM 343 O HOH A 115 12.194 1.583 12.833 1.00 0.00 O +HETATM 344 H1 HOH A 115 11.725 2.405 12.692 1.00 0.00 H +HETATM 345 H2 HOH A 115 11.544 1.000 13.226 1.00 0.00 H +HETATM 346 O HOH A 116 9.800 6.068 21.023 1.00 0.00 O +HETATM 347 H1 HOH A 116 9.496 5.460 21.696 1.00 0.00 H +HETATM 348 H2 HOH A 116 9.694 5.588 20.202 1.00 0.00 H +HETATM 349 O HOH A 117 19.290 5.868 11.055 1.00 0.00 O +HETATM 350 H1 HOH A 117 19.268 6.414 11.840 1.00 0.00 H +HETATM 351 H2 HOH A 117 20.029 5.276 11.195 1.00 0.00 H +HETATM 352 O HOH A 118 7.059 5.178 18.542 1.00 0.00 O +HETATM 353 H1 HOH A 118 7.758 5.631 19.015 1.00 0.00 H +HETATM 354 H2 HOH A 118 7.040 4.301 18.924 1.00 0.00 H +HETATM 355 O HOH A 119 2.469 14.645 20.273 1.00 0.00 O +HETATM 356 H1 HOH A 119 1.728 14.305 19.771 1.00 0.00 H +HETATM 357 H2 HOH A 119 3.151 13.981 20.172 1.00 0.00 H +HETATM 358 O HOH A 120 1.796 19.574 8.027 1.00 0.00 O +HETATM 359 H1 HOH A 120 1.592 19.641 8.960 1.00 0.00 H +HETATM 360 H2 HOH A 120 2.453 20.253 7.875 1.00 0.00 H +HETATM 361 O HOH A 121 17.057 3.791 11.413 1.00 0.00 O +HETATM 362 H1 HOH A 121 17.943 4.148 11.354 1.00 0.00 H +HETATM 363 H2 HOH A 121 17.178 2.843 11.367 1.00 0.00 H +HETATM 364 O HOH A 122 10.485 21.200 16.360 1.00 0.00 O +HETATM 365 H1 HOH A 122 10.993 20.531 15.902 1.00 0.00 H +HETATM 366 H2 HOH A 122 9.886 21.542 15.696 1.00 0.00 H +HETATM 367 O HOH A 123 20.707 7.343 9.503 1.00 0.00 O +HETATM 368 H1 HOH A 123 20.902 7.227 10.433 1.00 0.00 H +HETATM 369 H2 HOH A 123 21.565 7.416 9.086 1.00 0.00 H +HETATM 370 O HOH A 124 19.722 10.425 16.743 1.00 0.00 O +HETATM 371 H1 HOH A 124 19.731 9.688 16.133 1.00 0.00 H +HETATM 372 H2 HOH A 124 19.960 11.182 16.209 1.00 0.00 H +HETATM 373 O HOH A 125 1.303 18.128 18.774 1.00 0.00 O +HETATM 374 H1 HOH A 125 1.002 18.386 19.646 1.00 0.00 H +HETATM 375 H2 HOH A 125 1.351 18.950 18.285 1.00 0.00 H +HETATM 376 O HOH A 126 14.527 4.953 5.790 1.00 0.00 O +HETATM 377 H1 HOH A 126 15.141 4.982 5.056 1.00 0.00 H +HETATM 378 H2 HOH A 126 15.038 5.253 6.541 1.00 0.00 H +HETATM 379 O HOH A 127 11.836 18.255 20.159 1.00 0.00 O +HETATM 380 H1 HOH A 127 11.788 17.403 19.727 1.00 0.00 H +HETATM 381 H2 HOH A 127 11.714 18.060 21.088 1.00 0.00 H +HETATM 382 O HOH A 128 18.563 5.449 14.371 1.00 0.00 O +HETATM 383 H1 HOH A 128 18.867 5.779 15.217 1.00 0.00 H +HETATM 384 H2 HOH A 128 18.066 4.660 14.586 1.00 0.00 H +HETATM 385 O HOH A 129 3.760 21.244 12.880 1.00 0.00 O +HETATM 386 H1 HOH A 129 4.490 21.303 13.496 1.00 0.00 H +HETATM 387 H2 HOH A 129 3.133 20.661 13.307 1.00 0.00 H +HETATM 388 O HOH A 130 13.947 20.466 16.461 1.00 0.00 O +HETATM 389 H1 HOH A 130 14.007 20.074 15.590 1.00 0.00 H +HETATM 390 H2 HOH A 130 14.666 20.069 16.952 1.00 0.00 H +HETATM 391 O HOH A 131 3.790 8.884 19.148 1.00 0.00 O +HETATM 392 H1 HOH A 131 3.256 8.285 18.626 1.00 0.00 H +HETATM 393 H2 HOH A 131 4.613 8.415 19.284 1.00 0.00 H +HETATM 394 O HOH A 132 19.928 9.639 1.814 1.00 0.00 O +HETATM 395 H1 HOH A 132 20.067 9.439 2.739 1.00 0.00 H +HETATM 396 H2 HOH A 132 19.347 8.944 1.504 1.00 0.00 H +HETATM 397 O HOH A 133 21.237 1.857 15.524 1.00 0.00 O +HETATM 398 H1 HOH A 133 21.598 2.465 16.169 1.00 0.00 H +HETATM 399 H2 HOH A 133 21.577 1.001 15.785 1.00 0.00 H +HETATM 400 O HOH A 134 17.621 11.810 20.791 1.00 0.00 O +HETATM 401 H1 HOH A 134 16.811 11.413 21.114 1.00 0.00 H +HETATM 402 H2 HOH A 134 17.382 12.716 20.596 1.00 0.00 H +HETATM 403 O HOH A 135 18.425 21.994 19.589 1.00 0.00 O +HETATM 404 H1 HOH A 135 18.879 21.186 19.830 1.00 0.00 H +HETATM 405 H2 HOH A 135 18.243 21.896 18.655 1.00 0.00 H +HETATM 406 O HOH A 136 17.198 3.668 3.476 1.00 0.00 O +HETATM 407 H1 HOH A 136 17.176 3.075 4.228 1.00 0.00 H +HETATM 408 H2 HOH A 136 16.441 3.413 2.949 1.00 0.00 H +HETATM 409 O HOH A 137 16.116 10.231 12.004 1.00 0.00 O +HETATM 410 H1 HOH A 137 16.271 9.813 12.851 1.00 0.00 H +HETATM 411 H2 HOH A 137 16.532 9.647 11.370 1.00 0.00 H +HETATM 412 O HOH A 138 12.576 7.775 14.829 1.00 0.00 O +HETATM 413 H1 HOH A 138 12.698 7.411 13.952 1.00 0.00 H +HETATM 414 H2 HOH A 138 13.344 7.481 15.319 1.00 0.00 H +HETATM 415 O HOH A 139 17.106 1.839 8.114 1.00 0.00 O +HETATM 416 H1 HOH A 139 17.111 2.616 7.555 1.00 0.00 H +HETATM 417 H2 HOH A 139 16.404 1.294 7.759 1.00 0.00 H +HETATM 418 O HOH A 140 14.459 10.911 15.377 1.00 0.00 O +HETATM 419 H1 HOH A 140 15.398 11.010 15.222 1.00 0.00 H +HETATM 420 H2 HOH A 140 14.401 10.301 16.112 1.00 0.00 H +HETATM 421 O HOH A 141 11.392 3.997 14.240 1.00 0.00 O +HETATM 422 H1 HOH A 141 10.803 4.538 13.713 1.00 0.00 H +HETATM 423 H2 HOH A 141 11.611 4.547 14.993 1.00 0.00 H +HETATM 424 O HOH A 142 8.786 5.033 14.596 1.00 0.00 O +HETATM 425 H1 HOH A 142 9.350 5.739 14.912 1.00 0.00 H +HETATM 426 H2 HOH A 142 8.802 4.383 15.298 1.00 0.00 H +HETATM 427 O HOH A 143 3.918 5.636 20.598 1.00 0.00 O +HETATM 428 H1 HOH A 143 3.722 5.800 21.520 1.00 0.00 H +HETATM 429 H2 HOH A 143 4.073 6.504 20.227 1.00 0.00 H +HETATM 430 O HOH A 144 9.062 8.173 11.515 1.00 0.00 O +HETATM 431 H1 HOH A 144 8.420 7.656 12.003 1.00 0.00 H +HETATM 432 H2 HOH A 144 8.582 8.490 10.750 1.00 0.00 H +HETATM 433 O HOH A 145 4.808 3.956 18.192 1.00 0.00 O +HETATM 434 H1 HOH A 145 4.484 4.124 19.077 1.00 0.00 H +HETATM 435 H2 HOH A 145 4.623 4.763 17.712 1.00 0.00 H +HETATM 436 O HOH A 146 19.474 15.563 5.007 1.00 0.00 O +HETATM 437 H1 HOH A 146 18.857 16.155 5.438 1.00 0.00 H +HETATM 438 H2 HOH A 146 19.589 14.844 5.628 1.00 0.00 H +HETATM 439 O HOH A 147 6.235 13.999 17.269 1.00 0.00 O +HETATM 440 H1 HOH A 147 6.142 14.217 18.196 1.00 0.00 H +HETATM 441 H2 HOH A 147 7.003 13.429 17.233 1.00 0.00 H +HETATM 442 O HOH A 148 12.163 5.412 11.646 1.00 0.00 O +HETATM 443 H1 HOH A 148 11.531 4.693 11.643 1.00 0.00 H +HETATM 444 H2 HOH A 148 11.799 6.052 11.034 1.00 0.00 H +HETATM 445 O HOH A 149 6.192 9.047 21.050 1.00 0.00 O +HETATM 446 H1 HOH A 149 6.254 8.837 21.982 1.00 0.00 H +HETATM 447 H2 HOH A 149 5.400 9.580 20.977 1.00 0.00 H +HETATM 448 O HOH A 150 4.982 3.175 12.016 1.00 0.00 O +HETATM 449 H1 HOH A 150 5.102 3.642 11.189 1.00 0.00 H +HETATM 450 H2 HOH A 150 4.569 3.815 12.595 1.00 0.00 H +HETATM 451 O HOH A 151 11.344 8.862 11.345 1.00 0.00 O +HETATM 452 H1 HOH A 151 11.155 8.377 12.149 1.00 0.00 H +HETATM 453 H2 HOH A 151 11.228 8.220 10.645 1.00 0.00 H +HETATM 454 O HOH A 152 5.196 6.961 10.096 1.00 0.00 O +HETATM 455 H1 HOH A 152 5.241 7.707 9.498 1.00 0.00 H +HETATM 456 H2 HOH A 152 6.077 6.585 10.076 1.00 0.00 H +HETATM 457 O HOH A 153 6.395 4.450 1.854 1.00 0.00 O +HETATM 458 H1 HOH A 153 6.046 5.150 2.405 1.00 0.00 H +HETATM 459 H2 HOH A 153 6.758 4.902 1.092 1.00 0.00 H +HETATM 460 O HOH A 154 1.925 6.429 10.476 1.00 0.00 O +HETATM 461 H1 HOH A 154 1.400 6.584 11.261 1.00 0.00 H +HETATM 462 H2 HOH A 154 1.394 5.834 9.947 1.00 0.00 H +HETATM 463 O HOH A 155 11.938 12.846 2.456 1.00 0.00 O +HETATM 464 H1 HOH A 155 11.642 12.433 1.645 1.00 0.00 H +HETATM 465 H2 HOH A 155 12.294 12.125 2.975 1.00 0.00 H +HETATM 466 O HOH A 156 15.117 1.703 11.836 1.00 0.00 O +HETATM 467 H1 HOH A 156 14.470 1.005 11.733 1.00 0.00 H +HETATM 468 H2 HOH A 156 15.891 1.263 12.186 1.00 0.00 H +HETATM 469 O HOH A 157 5.497 17.784 12.551 1.00 0.00 O +HETATM 470 H1 HOH A 157 4.623 18.169 12.616 1.00 0.00 H +HETATM 471 H2 HOH A 157 6.078 18.443 12.928 1.00 0.00 H +HETATM 472 O HOH A 158 17.996 5.612 1.041 1.00 0.00 O +HETATM 473 H1 HOH A 158 18.272 5.999 1.871 1.00 0.00 H +HETATM 474 H2 HOH A 158 18.229 4.687 1.119 1.00 0.00 H +HETATM 475 O HOH A 159 20.216 14.329 18.723 1.00 0.00 O +HETATM 476 H1 HOH A 159 20.916 14.388 18.073 1.00 0.00 H +HETATM 477 H2 HOH A 159 20.492 14.918 19.425 1.00 0.00 H +HETATM 478 O HOH A 160 21.778 5.474 1.833 1.00 0.00 O +HETATM 479 H1 HOH A 160 20.836 5.572 1.695 1.00 0.00 H +HETATM 480 H2 HOH A 160 22.000 6.156 2.466 1.00 0.00 H +HETATM 481 O HOH A 161 5.864 9.520 4.730 1.00 0.00 O +HETATM 482 H1 HOH A 161 5.255 10.239 4.564 1.00 0.00 H +HETATM 483 H2 HOH A 161 6.687 9.806 4.334 1.00 0.00 H +HETATM 484 O HOH A 162 21.317 19.997 5.548 1.00 0.00 O +HETATM 485 H1 HOH A 162 21.641 19.934 4.649 1.00 0.00 H +HETATM 486 H2 HOH A 162 21.820 19.342 6.031 1.00 0.00 H +HETATM 487 O HOH A 163 19.907 19.954 13.314 1.00 0.00 O +HETATM 488 H1 HOH A 163 20.113 19.388 14.058 1.00 0.00 H +HETATM 489 H2 HOH A 163 20.652 20.551 13.254 1.00 0.00 H +HETATM 490 O HOH A 164 18.667 13.356 14.941 1.00 0.00 O +HETATM 491 H1 HOH A 164 18.686 13.990 14.224 1.00 0.00 H +HETATM 492 H2 HOH A 164 19.439 12.808 14.796 1.00 0.00 H +HETATM 493 O HOH A 165 21.518 17.759 15.267 1.00 0.00 O +HETATM 494 H1 HOH A 165 22.000 18.453 14.816 1.00 0.00 H +HETATM 495 H2 HOH A 165 20.849 18.221 15.771 1.00 0.00 H +HETATM 496 O HOH A 166 12.590 11.427 10.414 1.00 0.00 O +HETATM 497 H1 HOH A 166 13.085 11.366 9.597 1.00 0.00 H +HETATM 498 H2 HOH A 166 13.243 11.657 11.074 1.00 0.00 H +HETATM 499 O HOH A 167 2.078 4.804 6.165 1.00 0.00 O +HETATM 500 H1 HOH A 167 1.734 4.826 7.058 1.00 0.00 H +HETATM 501 H2 HOH A 167 1.553 5.448 5.690 1.00 0.00 H +HETATM 502 O HOH A 168 10.019 12.242 8.141 1.00 0.00 O +HETATM 503 H1 HOH A 168 10.450 11.696 7.483 1.00 0.00 H +HETATM 504 H2 HOH A 168 10.544 13.042 8.168 1.00 0.00 H +HETATM 505 O HOH A 169 12.377 1.330 16.282 1.00 0.00 O +HETATM 506 H1 HOH A 169 13.100 1.152 16.884 1.00 0.00 H +HETATM 507 H2 HOH A 169 11.590 1.116 16.782 1.00 0.00 H +HETATM 508 O HOH A 170 16.297 21.194 17.905 1.00 0.00 O +HETATM 509 H1 HOH A 170 16.324 22.024 17.429 1.00 0.00 H +HETATM 510 H2 HOH A 170 15.624 21.323 18.573 1.00 0.00 H +HETATM 511 O HOH A 171 16.878 5.874 19.008 1.00 0.00 O +HETATM 512 H1 HOH A 171 16.051 6.250 19.310 1.00 0.00 H +HETATM 513 H2 HOH A 171 17.551 6.410 19.426 1.00 0.00 H +HETATM 514 O HOH A 172 9.195 16.371 17.513 1.00 0.00 O +HETATM 515 H1 HOH A 172 8.498 16.805 18.005 1.00 0.00 H +HETATM 516 H2 HOH A 172 9.985 16.864 17.730 1.00 0.00 H +HETATM 517 O HOH A 173 6.593 20.698 10.847 1.00 0.00 O +HETATM 518 H1 HOH A 173 6.053 20.912 10.086 1.00 0.00 H +HETATM 519 H2 HOH A 173 6.042 20.121 11.377 1.00 0.00 H +HETATM 520 O HOH A 174 9.903 2.405 16.204 1.00 0.00 O +HETATM 521 H1 HOH A 174 10.485 2.544 15.457 1.00 0.00 H +HETATM 522 H2 HOH A 174 9.987 3.203 16.725 1.00 0.00 H +HETATM 523 O HOH A 175 12.731 1.749 10.208 1.00 0.00 O +HETATM 524 H1 HOH A 175 12.411 1.007 10.721 1.00 0.00 H +HETATM 525 H2 HOH A 175 12.863 1.393 9.330 1.00 0.00 H +HETATM 526 O HOH A 176 16.938 8.968 20.682 1.00 0.00 O +HETATM 527 H1 HOH A 176 16.832 8.440 19.890 1.00 0.00 H +HETATM 528 H2 HOH A 176 17.382 8.387 21.299 1.00 0.00 H +HETATM 529 O HOH A 177 8.356 0.995 20.657 1.00 0.00 O +HETATM 530 H1 HOH A 177 7.830 1.789 20.565 1.00 0.00 H +HETATM 531 H2 HOH A 177 9.212 1.233 20.302 1.00 0.00 H +HETATM 532 O HOH A 178 13.102 7.391 1.225 1.00 0.00 O +HETATM 533 H1 HOH A 178 13.974 7.426 1.618 1.00 0.00 H +HETATM 534 H2 HOH A 178 12.894 8.302 1.020 1.00 0.00 H +HETATM 535 O HOH A 179 14.231 14.615 15.909 1.00 0.00 O +HETATM 536 H1 HOH A 179 14.446 14.348 15.015 1.00 0.00 H +HETATM 537 H2 HOH A 179 14.503 13.875 16.452 1.00 0.00 H +HETATM 538 O HOH A 180 11.802 4.919 20.495 1.00 0.00 O +HETATM 539 H1 HOH A 180 12.420 4.730 21.201 1.00 0.00 H +HETATM 540 H2 HOH A 180 12.344 5.283 19.795 1.00 0.00 H +HETATM 541 O HOH A 181 7.247 18.123 16.634 1.00 0.00 O +HETATM 542 H1 HOH A 181 6.834 18.548 15.882 1.00 0.00 H +HETATM 543 H2 HOH A 181 6.517 17.749 17.127 1.00 0.00 H +HETATM 544 O HOH A 182 7.751 17.027 13.470 1.00 0.00 O +HETATM 545 H1 HOH A 182 8.634 16.851 13.797 1.00 0.00 H +HETATM 546 H2 HOH A 182 7.659 16.453 12.710 1.00 0.00 H +HETATM 547 O HOH A 183 17.375 2.714 19.736 1.00 0.00 O +HETATM 548 H1 HOH A 183 17.985 2.875 19.016 1.00 0.00 H +HETATM 549 H2 HOH A 183 17.013 3.576 19.941 1.00 0.00 H +HETATM 550 O HOH A 184 7.311 4.335 13.081 1.00 0.00 O +HETATM 551 H1 HOH A 184 6.967 3.472 13.313 1.00 0.00 H +HETATM 552 H2 HOH A 184 6.712 4.659 12.408 1.00 0.00 H +HETATM 553 O HOH A 185 8.454 1.669 13.798 1.00 0.00 O +HETATM 554 H1 HOH A 185 9.152 1.023 13.907 1.00 0.00 H +HETATM 555 H2 HOH A 185 8.893 2.514 13.893 1.00 0.00 H +HETATM 556 O HOH A 186 1.418 7.617 14.583 1.00 0.00 O +HETATM 557 H1 HOH A 186 1.000 7.039 15.221 1.00 0.00 H +HETATM 558 H2 HOH A 186 1.764 7.026 13.915 1.00 0.00 H +HETATM 559 O HOH A 187 14.964 20.818 4.135 1.00 0.00 O +HETATM 560 H1 HOH A 187 14.486 20.252 4.741 1.00 0.00 H +HETATM 561 H2 HOH A 187 15.882 20.576 4.255 1.00 0.00 H +HETATM 562 O HOH A 188 3.060 8.643 12.209 1.00 0.00 O +HETATM 563 H1 HOH A 188 3.747 8.193 11.718 1.00 0.00 H +HETATM 564 H2 HOH A 188 3.327 8.562 13.124 1.00 0.00 H +HETATM 565 O HOH A 189 3.211 15.922 10.325 1.00 0.00 O +HETATM 566 H1 HOH A 189 2.732 15.246 9.846 1.00 0.00 H +HETATM 567 H2 HOH A 189 3.882 16.221 9.712 1.00 0.00 H +HETATM 568 O HOH A 190 12.367 14.339 18.281 1.00 0.00 O +HETATM 569 H1 HOH A 190 12.942 14.850 17.710 1.00 0.00 H +HETATM 570 H2 HOH A 190 12.211 14.908 19.035 1.00 0.00 H +HETATM 571 O HOH A 191 7.042 6.517 21.355 1.00 0.00 O +HETATM 572 H1 HOH A 191 7.216 5.772 21.931 1.00 0.00 H +HETATM 573 H2 HOH A 191 6.302 6.235 20.817 1.00 0.00 H +HETATM 574 O HOH A 192 3.600 18.767 18.292 1.00 0.00 O +HETATM 575 H1 HOH A 192 3.447 18.291 17.475 1.00 0.00 H +HETATM 576 H2 HOH A 192 4.509 18.571 18.516 1.00 0.00 H +HETATM 577 O HOH A 193 7.301 19.490 5.362 1.00 0.00 O +HETATM 578 H1 HOH A 193 7.561 19.609 4.448 1.00 0.00 H +HETATM 579 H2 HOH A 193 6.385 19.217 5.316 1.00 0.00 H +HETATM 580 O HOH A 194 9.445 5.827 11.106 1.00 0.00 O +HETATM 581 H1 HOH A 194 9.193 5.151 10.477 1.00 0.00 H +HETATM 582 H2 HOH A 194 9.404 5.389 11.956 1.00 0.00 H +HETATM 583 O HOH A 195 6.632 12.233 20.048 1.00 0.00 O +HETATM 584 H1 HOH A 195 5.966 12.909 20.170 1.00 0.00 H +HETATM 585 H2 HOH A 195 6.913 12.334 19.139 1.00 0.00 H +HETATM 586 O HOH A 196 19.819 20.094 7.603 1.00 0.00 O +HETATM 587 H1 HOH A 196 19.406 20.089 8.466 1.00 0.00 H +HETATM 588 H2 HOH A 196 20.687 20.467 7.756 1.00 0.00 H +HETATM 589 O HOH A 197 20.714 11.307 10.003 1.00 0.00 O +HETATM 590 H1 HOH A 197 21.339 10.821 9.465 1.00 0.00 H +HETATM 591 H2 HOH A 197 20.806 12.215 9.715 1.00 0.00 H +HETATM 592 O HOH A 198 5.525 3.416 21.664 1.00 0.00 O +HETATM 593 H1 HOH A 198 5.955 4.086 21.131 1.00 0.00 H +HETATM 594 H2 HOH A 198 4.738 3.846 21.999 1.00 0.00 H +HETATM 595 O HOH A 199 15.914 6.673 2.677 1.00 0.00 O +HETATM 596 H1 HOH A 199 15.711 7.561 2.972 1.00 0.00 H +HETATM 597 H2 HOH A 199 15.167 6.149 2.963 1.00 0.00 H +HETATM 598 O HOH A 200 20.976 10.881 12.915 1.00 0.00 O +HETATM 599 H1 HOH A 200 20.734 11.506 12.231 1.00 0.00 H +HETATM 600 H2 HOH A 200 20.236 10.892 13.521 1.00 0.00 H +HETATM 601 O HOH A 201 2.988 15.865 13.640 1.00 0.00 O +HETATM 602 H1 HOH A 201 2.187 16.371 13.779 1.00 0.00 H +HETATM 603 H2 HOH A 201 3.446 16.330 12.940 1.00 0.00 H +HETATM 604 O HOH A 202 13.674 12.414 7.586 1.00 0.00 O +HETATM 605 H1 HOH A 202 14.477 12.319 7.073 1.00 0.00 H +HETATM 606 H2 HOH A 202 13.149 11.649 7.353 1.00 0.00 H +HETATM 607 O HOH A 203 6.593 10.558 17.798 1.00 0.00 O +HETATM 608 H1 HOH A 203 6.387 10.481 16.866 1.00 0.00 H +HETATM 609 H2 HOH A 203 5.741 10.562 18.233 1.00 0.00 H +HETATM 610 O HOH A 204 18.593 21.270 16.182 1.00 0.00 O +HETATM 611 H1 HOH A 204 19.326 21.250 15.566 1.00 0.00 H +HETATM 612 H2 HOH A 204 17.851 21.577 15.661 1.00 0.00 H +HETATM 613 O HOH A 205 9.789 11.187 10.433 1.00 0.00 O +HETATM 614 H1 HOH A 205 10.310 10.463 10.085 1.00 0.00 H +HETATM 615 H2 HOH A 205 10.325 11.552 11.137 1.00 0.00 H +HETATM 616 O HOH A 206 1.710 14.353 8.111 1.00 0.00 O +HETATM 617 H1 HOH A 206 0.999 13.896 7.663 1.00 0.00 H +HETATM 618 H2 HOH A 206 2.480 13.805 7.961 1.00 0.00 H +HETATM 619 O HOH A 207 11.321 8.200 20.608 1.00 0.00 O +HETATM 620 H1 HOH A 207 11.988 8.784 20.969 1.00 0.00 H +HETATM 621 H2 HOH A 207 10.661 8.788 20.242 1.00 0.00 H +HETATM 622 O HOH A 208 13.649 8.882 9.896 1.00 0.00 O +HETATM 623 H1 HOH A 208 14.013 8.556 9.073 1.00 0.00 H +HETATM 624 H2 HOH A 208 14.309 9.494 10.223 1.00 0.00 H +HETATM 625 O HOH A 209 6.167 17.358 7.182 1.00 0.00 O +HETATM 626 H1 HOH A 209 5.611 16.581 7.124 1.00 0.00 H +HETATM 627 H2 HOH A 209 6.708 17.326 6.394 1.00 0.00 H +HETATM 628 O HOH A 210 18.453 9.044 14.210 1.00 0.00 O +HETATM 629 H1 HOH A 210 19.078 9.022 13.486 1.00 0.00 H +HETATM 630 H2 HOH A 210 18.287 9.976 14.355 1.00 0.00 H +HETATM 631 O HOH A 211 18.551 15.952 19.684 1.00 0.00 O +HETATM 632 H1 HOH A 211 18.451 15.944 20.636 1.00 0.00 H +HETATM 633 H2 HOH A 211 17.902 16.587 19.380 1.00 0.00 H +HETATM 634 O HOH A 212 2.622 11.775 19.490 1.00 0.00 O +HETATM 635 H1 HOH A 212 2.824 11.016 18.943 1.00 0.00 H +HETATM 636 H2 HOH A 212 2.974 11.550 20.351 1.00 0.00 H +HETATM 637 O HOH A 213 5.085 6.936 16.985 1.00 0.00 O +HETATM 638 H1 HOH A 213 4.406 7.047 16.319 1.00 0.00 H +HETATM 639 H2 HOH A 213 5.574 7.759 16.966 1.00 0.00 H +HETATM 640 O HOH A 214 4.253 20.840 5.164 1.00 0.00 O +HETATM 641 H1 HOH A 214 3.696 21.531 5.523 1.00 0.00 H +HETATM 642 H2 HOH A 214 5.131 21.221 5.154 1.00 0.00 H +HETATM 643 O HOH A 215 9.295 8.953 14.630 1.00 0.00 O +HETATM 644 H1 HOH A 215 9.279 8.037 14.909 1.00 0.00 H +HETATM 645 H2 HOH A 215 8.798 9.416 15.304 1.00 0.00 H +HETATM 646 O HOH A 216 15.685 16.952 5.496 1.00 0.00 O +HETATM 647 H1 HOH A 216 15.825 17.768 5.978 1.00 0.00 H +HETATM 648 H2 HOH A 216 15.328 17.230 4.653 1.00 0.00 H +HETATM 649 O HOH A 217 11.081 18.526 8.232 1.00 0.00 O +HETATM 650 H1 HOH A 217 11.488 17.749 8.616 1.00 0.00 H +HETATM 651 H2 HOH A 217 11.775 19.185 8.232 1.00 0.00 H +HETATM 652 O HOH A 218 10.369 10.008 17.539 1.00 0.00 O +HETATM 653 H1 HOH A 218 9.910 9.234 17.214 1.00 0.00 H +HETATM 654 H2 HOH A 218 10.369 10.614 16.798 1.00 0.00 H +HETATM 655 O HOH A 219 15.828 21.234 6.360 1.00 0.00 O +HETATM 656 H1 HOH A 219 16.127 21.034 7.247 1.00 0.00 H +HETATM 657 H2 HOH A 219 15.262 21.999 6.465 1.00 0.00 H +HETATM 658 O HOH A 220 20.542 20.234 21.063 1.00 0.00 O +HETATM 659 H1 HOH A 220 20.726 20.488 21.967 1.00 0.00 H +HETATM 660 H2 HOH A 220 21.181 20.721 20.543 1.00 0.00 H +HETATM 661 O HOH A 221 8.150 1.935 9.303 1.00 0.00 O +HETATM 662 H1 HOH A 221 8.323 1.001 9.418 1.00 0.00 H +HETATM 663 H2 HOH A 221 9.011 2.319 9.138 1.00 0.00 H +HETATM 664 O HOH A 222 7.255 15.731 4.582 1.00 0.00 O +HETATM 665 H1 HOH A 222 7.503 15.192 3.831 1.00 0.00 H +HETATM 666 H2 HOH A 222 7.993 16.327 4.704 1.00 0.00 H +HETATM 667 O HOH A 223 11.468 14.598 15.326 1.00 0.00 O +HETATM 668 H1 HOH A 223 11.985 15.392 15.464 1.00 0.00 H +HETATM 669 H2 HOH A 223 12.079 13.881 15.496 1.00 0.00 H +HETATM 670 O HOH A 224 12.270 21.957 9.789 1.00 0.00 O +HETATM 671 H1 HOH A 224 11.891 21.262 9.251 1.00 0.00 H +HETATM 672 H2 HOH A 224 12.993 21.534 10.252 1.00 0.00 H +HETATM 673 O HOH A 225 7.368 14.570 21.436 1.00 0.00 O +HETATM 674 H1 HOH A 225 7.562 14.423 20.511 1.00 0.00 H +HETATM 675 H2 HOH A 225 8.226 14.635 21.854 1.00 0.00 H +HETATM 676 O HOH A 226 7.647 8.760 18.620 1.00 0.00 O +HETATM 677 H1 HOH A 226 7.010 8.176 19.031 1.00 0.00 H +HETATM 678 H2 HOH A 226 7.814 8.367 17.763 1.00 0.00 H +HETATM 679 O HOH A 227 8.844 18.636 9.090 1.00 0.00 O +HETATM 680 H1 HOH A 227 8.123 19.149 9.456 1.00 0.00 H +HETATM 681 H2 HOH A 227 8.617 18.529 8.166 1.00 0.00 H +HETATM 682 O HOH A 228 8.350 19.520 12.041 1.00 0.00 O +HETATM 683 H1 HOH A 228 8.159 19.608 12.975 1.00 0.00 H +HETATM 684 H2 HOH A 228 8.591 20.404 11.763 1.00 0.00 H +HETATM 685 O HOH A 229 20.742 17.897 11.799 1.00 0.00 O +HETATM 686 H1 HOH A 229 21.245 18.592 12.222 1.00 0.00 H +HETATM 687 H2 HOH A 229 21.216 17.094 12.014 1.00 0.00 H +HETATM 688 O HOH A 230 4.192 6.235 8.246 1.00 0.00 O +HETATM 689 H1 HOH A 230 4.575 5.406 8.532 1.00 0.00 H +HETATM 690 H2 HOH A 230 3.267 6.165 8.478 1.00 0.00 H +HETATM 691 O HOH A 231 17.371 18.739 2.918 1.00 0.00 O +HETATM 692 H1 HOH A 231 16.679 18.775 2.258 1.00 0.00 H +HETATM 693 H2 HOH A 231 17.108 18.028 3.502 1.00 0.00 H +HETATM 694 O HOH A 232 12.972 21.131 6.703 1.00 0.00 O +HETATM 695 H1 HOH A 232 12.821 20.194 6.576 1.00 0.00 H +HETATM 696 H2 HOH A 232 13.333 21.197 7.587 1.00 0.00 H +HETATM 697 O HOH A 233 17.687 19.140 18.847 1.00 0.00 O +HETATM 698 H1 HOH A 233 16.990 19.049 18.197 1.00 0.00 H +HETATM 699 H2 HOH A 233 17.239 19.435 19.639 1.00 0.00 H +HETATM 700 O HOH A 234 15.198 7.824 5.951 1.00 0.00 O +HETATM 701 H1 HOH A 234 15.857 8.132 6.573 1.00 0.00 H +HETATM 702 H2 HOH A 234 15.656 7.174 5.418 1.00 0.00 H +HETATM 703 O HOH A 235 8.566 13.389 6.835 1.00 0.00 O +HETATM 704 H1 HOH A 235 8.196 13.577 5.972 1.00 0.00 H +HETATM 705 H2 HOH A 235 7.881 12.895 7.286 1.00 0.00 H +HETATM 706 O HOH A 236 13.863 1.022 14.430 1.00 0.00 O +HETATM 707 H1 HOH A 236 14.190 1.693 13.831 1.00 0.00 H +HETATM 708 H2 HOH A 236 14.468 1.046 15.170 1.00 0.00 H +HETATM 709 O HOH A 237 14.034 6.721 20.217 1.00 0.00 O +HETATM 710 H1 HOH A 237 13.340 7.014 20.808 1.00 0.00 H +HETATM 711 H2 HOH A 237 14.170 7.458 19.622 1.00 0.00 H +HETATM 712 O HOH A 238 21.727 7.137 21.103 1.00 0.00 O +HETATM 713 H1 HOH A 238 21.404 7.458 21.945 1.00 0.00 H +HETATM 714 H2 HOH A 238 21.999 7.926 20.634 1.00 0.00 H +HETATM 715 O HOH A 239 3.986 9.969 15.184 1.00 0.00 O +HETATM 716 H1 HOH A 239 3.719 9.567 16.011 1.00 0.00 H +HETATM 717 H2 HOH A 239 3.297 10.605 14.994 1.00 0.00 H +HETATM 718 O HOH A 240 17.833 21.436 9.208 1.00 0.00 O +HETATM 719 H1 HOH A 240 16.889 21.592 9.237 1.00 0.00 H +HETATM 720 H2 HOH A 240 18.148 22.002 8.503 1.00 0.00 H +HETATM 721 O HOH A 241 17.767 14.132 17.575 1.00 0.00 O +HETATM 722 H1 HOH A 241 17.377 14.347 16.728 1.00 0.00 H +HETATM 723 H2 HOH A 241 17.433 13.258 17.778 1.00 0.00 H +HETATM 724 O HOH A 242 18.872 1.246 11.184 1.00 0.00 O +HETATM 725 H1 HOH A 242 18.478 1.405 10.326 1.00 0.00 H +HETATM 726 H2 HOH A 242 19.781 1.016 10.991 1.00 0.00 H +HETATM 727 O HOH A 243 6.267 12.095 5.891 1.00 0.00 O +HETATM 728 H1 HOH A 243 5.328 12.129 5.708 1.00 0.00 H +HETATM 729 H2 HOH A 243 6.415 11.208 6.216 1.00 0.00 H +HETATM 730 O HOH A 244 2.910 14.092 2.271 1.00 0.00 O +HETATM 731 H1 HOH A 244 3.677 14.424 1.805 1.00 0.00 H +HETATM 732 H2 HOH A 244 2.340 14.855 2.369 1.00 0.00 H +HETATM 733 O HOH A 245 20.079 4.741 20.826 1.00 0.00 O +HETATM 734 H1 HOH A 245 19.656 4.486 21.646 1.00 0.00 H +HETATM 735 H2 HOH A 245 19.419 4.575 20.154 1.00 0.00 H +HETATM 736 O HOH A 246 8.296 14.695 15.842 1.00 0.00 O +HETATM 737 H1 HOH A 246 9.227 14.910 15.793 1.00 0.00 H +HETATM 738 H2 HOH A 246 7.858 15.421 15.397 1.00 0.00 H +HETATM 739 O HOH A 247 21.454 9.911 18.743 1.00 0.00 O +HETATM 740 H1 HOH A 247 21.346 9.486 17.892 1.00 0.00 H +HETATM 741 H2 HOH A 247 21.296 10.839 18.570 1.00 0.00 H +HETATM 742 O HOH A 248 1.679 8.333 6.722 1.00 0.00 O +HETATM 743 H1 HOH A 248 1.966 7.518 6.310 1.00 0.00 H +HETATM 744 H2 HOH A 248 1.001 8.671 6.138 1.00 0.00 H +HETATM 745 O HOH A 249 14.597 11.946 4.333 1.00 0.00 O +HETATM 746 H1 HOH A 249 14.084 11.153 4.491 1.00 0.00 H +HETATM 747 H2 HOH A 249 14.111 12.639 4.778 1.00 0.00 H +HETATM 748 O HOH A 250 6.543 17.145 19.280 1.00 0.00 O +HETATM 749 H1 HOH A 250 7.201 17.231 19.970 1.00 0.00 H +HETATM 750 H2 HOH A 250 6.524 16.209 19.082 1.00 0.00 H +END diff --git a/tests/test_mbar/test_mbar.py b/tests/test_mbar/test_mbar.py new file mode 100644 index 000000000..ed734bafa --- /dev/null +++ b/tests/test_mbar/test_mbar.py @@ -0,0 +1,236 @@ +from dmff.mbar import MBAREstimator, Sample, BaseState +import dmff +import pytest +import jax +import jax.numpy as jnp +import openmm.app as app +import openmm.unit as unit +import openmm as mm +import numpy as np +import numpy.testing as npt +import mdtraj as md +from pymbar import MBAR +from dmff import Hamiltonian, NeighborListFreud +from tqdm import tqdm + + +class OMMNPTState(BaseState): + def __init__(self, temperature, name, parameter, topology): + super(OMMNPTState, self).__init__(temperature, name) + # create a context + pdb = app.PDBFile(topology) + ff = app.ForceField(parameter) + system = ff.createSystem(pdb.topology, + nonbondedMethod=app.PME, + nonbondedCutoff=0.9 * unit.nanometer, + constraints=None, + rigidWater=False) + + for force in system.getForces(): + if isinstance(force, mm.NonbondedForce): + force.setUseDispersionCorrection(False) + force.setUseSwitchingFunction(False) + + integ = mm.LangevinIntegrator(0 * unit.kelvin, 5 / unit.picosecond, + 1.0 * unit.femtosecond) + self.ctx = mm.Context(system, integ) + + def calc_energy_frame(self, frame): + self.ctx.setPositions(frame.openmm_positions(0)) + self.ctx.setPeriodicBoxVectors(*frame.openmm_boxes(0)) + state = self.ctx.getState(getEnergy=True) + vol = frame.unitcell_volumes[0] + ener = state.getPotentialEnergy().value_in_unit( + unit.kilojoule_per_mole) + 0.06023 * vol + return ener + + +class TestMBAR: + @pytest.mark.parametrize("pdb, prm1, traj, prm2", [( + "tests/data/waterbox.pdb", + "tests/data/water1.xml", + "tests/data/w1_npt.dcd", + "tests/data/water3.xml" + )]) + def test_mbar_free_energy_mono(self, pdb, prm1, traj, prm2): + pdbobj = app.PDBFile(pdb) + + # prepare MBAR estimator + traj = md.load(traj, top=pdb)[20:] + ref_state = OMMNPTState(300, "ref", prm1, pdb) + target_state = OMMNPTState(300, "target", prm2, pdb) + sample = Sample(traj, "ref") + + mbar = MBAREstimator() + mbar.add_state(ref_state) + mbar.add_sample(sample) + mbar.optimize_mbar() + + # rerun DMFF energies + h = Hamiltonian(prm2) + pot = h.createPotential(pdbobj.topology, + nonbondedMethod=app.PME, + nonbondedCutoff=0.9 * unit.nanometer) + efunc = pot.getPotentialFunc() + nbgen = None + for gen in h.getGenerators(): + if isinstance(gen, dmff.generators.NonbondedJaxGenerator): + nbgen = gen + + elist = [] + for frame in tqdm(mbar._full_samples): + aa, bb, cc = frame.openmm_boxes(0).value_in_unit(unit.nanometer) + box = jnp.array([[aa[0], aa[1], aa[2]], [bb[0], bb[1], bb[2]], + [cc[0], cc[1], cc[2]]]) + vol = aa[0] * bb[1] * cc[2] + positions = jnp.array(frame.xyz[0, :, :]) + nbobj = NeighborListFreud(box, 0.9, nbgen.covalent_map) + nbobj.capacity_multiplier = 1 + pairs = nbobj.allocate(positions) + energy = efunc(positions, box, pairs, h.paramtree) + 0.06023 * vol + elist.append(energy) + + # estimate free energy + beta = 1. / 300. / 8.314 * 1000 + ulist = jnp.concatenate([beta * e.reshape((1, )) for e in elist]) + freeE = mbar.estimate_free_energy(ulist) + + # calc reference using PyMBAR + umat_ref = np.zeros((2, ulist.shape[0])) + umat_ref[0,:] = mbar._umat[0,:] + umat_ref[1,:] = ulist[:] + nk = np.array([traj.n_frames, 0]) + mbar_ref = MBAR(umat_ref, nk, initialize="BAR") + npt.assert_almost_equal(freeE, mbar_ref.f_k[-1], decimal=3) + + + @pytest.mark.parametrize("pdb, prm1, traj1, prm2, traj2, prm3", [( + "tests/data/waterbox.pdb", + "tests/data/water1.xml", + "tests/data/w1_npt.dcd", + "tests/data/water2.xml", + "tests/data/w2_npt.dcd", + "tests/data/water3.xml" + )]) + def test_mbar_free_energy_multi(self, pdb, prm1, traj1, prm2, traj2, prm3): + pdbobj = app.PDBFile(pdb) + + # prepare MBAR estimator + traj1 = md.load(traj1, top=pdb)[20:] + traj2 = md.load(traj2, top=pdb)[20:] + ref_state1 = OMMNPTState(300, "ref1", prm1, pdb) + ref_state2 = OMMNPTState(300, "ref2", prm2, pdb) + sample1 = Sample(traj1, "ref1") + sample2 = Sample(traj2, "ref2") + + mbar = MBAREstimator() + mbar.add_state(ref_state1) + mbar.add_sample(sample1) + mbar.add_state(ref_state2) + mbar.add_sample(sample2) + mbar.optimize_mbar() + + # rerun DMFF energies + h = Hamiltonian(prm3) + pot = h.createPotential(pdbobj.topology, + nonbondedMethod=app.PME, + nonbondedCutoff=0.9 * unit.nanometer) + efunc = pot.getPotentialFunc() + nbgen = None + for gen in h.getGenerators(): + if isinstance(gen, dmff.generators.NonbondedJaxGenerator): + nbgen = gen + + elist = [] + for frame in tqdm(mbar._full_samples): + aa, bb, cc = frame.openmm_boxes(0).value_in_unit(unit.nanometer) + box = jnp.array([[aa[0], aa[1], aa[2]], [bb[0], bb[1], bb[2]], + [cc[0], cc[1], cc[2]]]) + vol = aa[0] * bb[1] * cc[2] + positions = jnp.array(frame.xyz[0, :, :]) + nbobj = NeighborListFreud(box, 0.9, nbgen.covalent_map) + nbobj.capacity_multiplier = 1 + pairs = nbobj.allocate(positions) + energy = efunc(positions, box, pairs, h.paramtree) + 0.06023 * vol + elist.append(energy) + + # estimate free energy + beta = 1. / 300. / 8.314 * 1000 + ulist = jnp.concatenate([beta * e.reshape((1, )) for e in elist]) + freeE = mbar.estimate_free_energy(ulist) + + # calc reference using PyMBAR + umat_ref = np.zeros((3, ulist.shape[0])) + umat_ref[0,:] = mbar._umat[0,:] + umat_ref[1,:] = mbar._umat[1,:] + umat_ref[2,:] = ulist[:] + nk = np.array([traj1.n_frames, traj2.n_frames, 0]) + mbar_ref = MBAR(umat_ref, nk, initialize="BAR") + npt.assert_almost_equal(freeE, mbar_ref.f_k[-1], decimal=3) + + + @pytest.mark.parametrize("pdb, prm1, traj1, prm2, traj2, prm3", [( + "tests/data/waterbox.pdb", + "tests/data/water1.xml", + "tests/data/w1_npt.dcd", + "tests/data/water2.xml", + "tests/data/w2_npt.dcd", + "tests/data/water3.xml" + )]) + def test_mbar_weight(self, pdb, prm1, traj1, prm2, traj2, prm3): + pdbobj = app.PDBFile(pdb) + + # prepare MBAR estimator + traj1 = md.load(traj1, top=pdb)[20:] + traj2 = md.load(traj2, top=pdb)[20:] + ref_state1 = OMMNPTState(300, "ref1", prm1, pdb) + ref_state2 = OMMNPTState(300, "ref2", prm2, pdb) + sample1 = Sample(traj1, "ref1") + sample2 = Sample(traj2, "ref2") + + mbar = MBAREstimator() + mbar.add_state(ref_state1) + mbar.add_sample(sample1) + mbar.add_state(ref_state2) + mbar.add_sample(sample2) + mbar.optimize_mbar() + + # rerun DMFF energies + h = Hamiltonian(prm3) + pot = h.createPotential(pdbobj.topology, + nonbondedMethod=app.PME, + nonbondedCutoff=0.9 * unit.nanometer) + efunc = pot.getPotentialFunc() + nbgen = None + for gen in h.getGenerators(): + if isinstance(gen, dmff.generators.NonbondedJaxGenerator): + nbgen = gen + + elist = [] + for frame in tqdm(mbar._full_samples): + aa, bb, cc = frame.openmm_boxes(0).value_in_unit(unit.nanometer) + box = jnp.array([[aa[0], aa[1], aa[2]], [bb[0], bb[1], bb[2]], + [cc[0], cc[1], cc[2]]]) + vol = aa[0] * bb[1] * cc[2] + positions = jnp.array(frame.xyz[0, :, :]) + nbobj = NeighborListFreud(box, 0.9, nbgen.covalent_map) + nbobj.capacity_multiplier = 1 + pairs = nbobj.allocate(positions) + energy = efunc(positions, box, pairs, h.paramtree) + 0.06023 * vol + elist.append(energy) + + # estimate weight + beta = 1. / 300. / 8.314 * 1000 + ulist = jnp.concatenate([beta * e.reshape((1, )) for e in elist]) + weight = mbar.estimate_weight(ulist) + + # calc reference using PyMBAR + umat_ref = np.zeros((3, ulist.shape[0])) + umat_ref[0,:] = mbar._umat[0,:] + umat_ref[1,:] = mbar._umat[1,:] + umat_ref[2,:] = ulist[:] + nk = np.array([traj1.n_frames, traj2.n_frames, 0]) + mbar_ref = MBAR(umat_ref, nk, initialize="BAR") + weight_ref = mbar_ref.W_nk.T[-1,:] + rmse = np.sqrt(np.power(weight - weight_ref, 2).mean()) + npt.assert_almost_equal(rmse, 0.0, decimal=3) \ No newline at end of file From 41bc50196c566ea9ed0fb9fc9d25e169745e3b81 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Wed, 26 Oct 2022 15:27:33 +0800 Subject: [PATCH 52/90] feat: Estimate free energy of an extra state --- dmff/mbar.py | 21 +++++++++++++++++---- 1 file changed, 17 insertions(+), 4 deletions(-) diff --git a/dmff/mbar.py b/dmff/mbar.py index 048e47a48..abe1ac25f 100644 --- a/dmff/mbar.py +++ b/dmff/mbar.py @@ -99,14 +99,18 @@ def optimize_mbar(self, initialize="BAR"): self._mbar = MBAR(self._umat, self._nk, initialize=initialize) self._umat_jax = jax.numpy.array(self._umat) self._free_energy_jax = jax.numpy.array(self._mbar.f_k) + self._nk_jax = jax.numpy.array(nk) - def estimate_weight(self, unew): - unew_mean = unew.mean() + def estimate_weight(self, unew, return_freeE=False): + unew_min = unew.min() du_1 = self._free_energy_jax.reshape((-1, 1)) - self._umat_jax - delta_u = du_1 + unew.reshape((1, -1)) - unew_mean - du_1.mean() + delta_u = du_1 + unew.reshape((1, -1)) - unew_min - du_1.min() cm = 1. / (jax.numpy.exp(delta_u) * jax.numpy.array(self._nk).reshape( (-1, 1))).sum(axis=0) weight = cm / cm.sum() + if return_freeE: + f_new = -jax.numpy.log(jax.numpy.sum(jax.numpy.exp(cm))) + return weight, f_new return weight def _estimate_weight_numpy(self, unew_npy, return_cn=False): @@ -178,4 +182,13 @@ def estimate_effective_sample(self, unew, decompose=False): return eff_samples def estimate_free_energy(self, unew): - pass \ No newline at end of file + a = self._free_energy_jax - self._umat_jax.T + # log(sum(n_k*exp(a))) + a_max = a.max(axis=1, keepdims=True) + log_denominator_n = jnp.log((self._nk_jax.reshape( + (1, -1)) * jnp.exp(a - a_max)).sum(axis=1)) + a_max.reshape((-1, )) + a2 = -unew - log_denominator_n + # log(sum(exp(a2))) + a2_max = a2.max() + f_new = -jnp.log(jnp.sum(jnp.exp(a2 - a2_max))) - a2_max + return f_new From c30ca0dea9ac6c9177f29c07edbe356e65723302 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Wed, 2 Nov 2022 21:01:36 +0800 Subject: [PATCH 53/90] set specific version no. for jax in installation guide --- docs/user_guide/installation.md | 7 ++++--- setup.py | 2 +- 2 files changed, 5 insertions(+), 4 deletions(-) diff --git a/docs/user_guide/installation.md b/docs/user_guide/installation.md index 79f6ea000..c253ac89c 100644 --- a/docs/user_guide/installation.md +++ b/docs/user_guide/installation.md @@ -2,15 +2,16 @@ ## 2.1 Install Dependencies + Install [jax](https://github.com/google/jax) (select the correct cuda version, see more details in the Jax installation guide): ```bash -pip install jax[cuda11_cudnn82] -f https://storage.googleapis.com/jax-releases/jax_releases.html +pip install "jaxlib[cuda11_cudnn805]==0.3.15" -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html +pip install jax==0.3.17 ``` + Install [jax-md](https://github.com/google/jax-md): ```bash -pip install jax-md +pip install jax-md==0.2.0 ``` + Install [OpenMM](https://openmm.org/): ```bash -conda install -c conda-forge openmm +conda install -c conda-forge openmm==7.7.0 ``` ## 2.2 Install DMFF from Source Code One can download the DMFF source code from github: diff --git a/setup.py b/setup.py index 31a7d862f..3461b0e97 100644 --- a/setup.py +++ b/setup.py @@ -21,7 +21,7 @@ install_requires = [ "numpy>=1.18", "jax_md>=0.1.28", - "openmm", + "openmm>=7.6.0", "freud-analysis" ] From e597d6b23f8ec4b2271811425a9c61f87ee6bc56 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Fri, 4 Nov 2022 14:17:08 +0800 Subject: [PATCH 54/90] Update MBAR Estimator API --- dmff/mbar.py | 74 ++++++++++++++++++++++++++++++++++++++++------------ 1 file changed, 57 insertions(+), 17 deletions(-) diff --git a/dmff/mbar.py b/dmff/mbar.py index abe1ac25f..02bcb7642 100644 --- a/dmff/mbar.py +++ b/dmff/mbar.py @@ -7,13 +7,26 @@ from tqdm import tqdm, trange -class BaseState: +class TargetState: + def __init__(self, temperature, energy_function): + self._temperature = temperature + self._efunc = energy_function + + def calc_energy(self, trajectory, parameters): + beta = 1. / self._temperature / 8.314 * 1000. + eners = [] + for frame in tqdm(trajectory): + eners.append(self._efunc(frame, parameters)) + ulist = jnp.concatenate([beta * e.reshape((1, )) for e in eners]) + return ulist + + +class SampleState: def __init__(self, temperature, name): self._temperature = temperature self.name = name def calc_energy_frame(self, frame): - # implement this on your own return 0.0 def calc_energy(self, trajectory): @@ -23,7 +36,7 @@ def calc_energy(self, trajectory): for frame in tqdm(trajectory): e = self.calc_energy_frame(frame) eners.append(e * beta) - return np.array(eners) + return jnp.array(eners) class Sample: @@ -58,13 +71,14 @@ def remove_sample(self, name): init_num = len(self.samples) self.samples = [s for s in self.samples if s.from_state != name] final_num = len(self.samples) - assert init_num < final_num + assert init_num > final_num def remove_state(self, name): init_num = len(self.states) self.states = [s for s in self.states if s.name != name] final_num = len(self.states) - assert init_num < final_num + assert init_num > final_num + self.remove_sample(name) def compute_energy_matrix(self): for sample in self.samples: @@ -101,17 +115,16 @@ def optimize_mbar(self, initialize="BAR"): self._free_energy_jax = jax.numpy.array(self._mbar.f_k) self._nk_jax = jax.numpy.array(nk) - def estimate_weight(self, unew, return_freeE=False): + def estimate_weight(self, state, decompose=True): + unew = state.calc_energy(self._full_samples) unew_min = unew.min() du_1 = self._free_energy_jax.reshape((-1, 1)) - self._umat_jax delta_u = du_1 + unew.reshape((1, -1)) - unew_min - du_1.min() cm = 1. / (jax.numpy.exp(delta_u) * jax.numpy.array(self._nk).reshape( (-1, 1))).sum(axis=0) weight = cm / cm.sum() - if return_freeE: - f_new = -jax.numpy.log(jax.numpy.sum(jax.numpy.exp(cm))) - return weight, f_new - return weight + i_effect = self.estimate_effective_sample(unew, decompose=decompose) + return weight, i_effect def _estimate_weight_numpy(self, unew_npy, return_cn=False): unew_mean = unew_npy.mean() @@ -171,17 +184,18 @@ def estimate_effective_sample(self, unew, decompose=False): wnew, cn = self._estimate_weight_numpy(unew, return_cn=True) eff_samples = 1. / (wnew**2).sum() if decompose: - state_effect = np.zeros((len(self.states))) - argsort = np.argsort(wnew)[::-1][:int(eff_samples) + 1] - for nstate in range(state_effect.shape[0]): + state_effect = {} + argsort = np.argsort(wnew)[::-1][:int(eff_samples)] + for nstate in range(len(self.states)): istart = self._nk[:nstate].sum() iend = istart + self._nk[nstate] - state_effect[nstate] = ((argsort > istart) & - (argsort < iend)).sum() - return eff_samples, state_effect + state_effect[self.states[nstate].name] = ( + (argsort > istart) & (argsort < iend)).sum() + state_effect["Total"] = eff_samples + return state_effect return eff_samples - def estimate_free_energy(self, unew): + def _estimate_free_energy(self, unew): a = self._free_energy_jax - self._umat_jax.T # log(sum(n_k*exp(a))) a_max = a.max(axis=1, keepdims=True) @@ -192,3 +206,29 @@ def estimate_free_energy(self, unew): a2_max = a2.max() f_new = -jnp.log(jnp.sum(jnp.exp(a2 - a2_max))) - a2_max return f_new + + def estimate_free_energy_difference(self, + target_state, + ref_state, + target_parameters=None, + ref_parameters=None, + decompose=True, + return_energy=False): + # compute F_target - F_ref + if isinstance(ref_state, TargetState): + u_ref = ref_state.calc_energy(self._full_samples, ref_parameters) + else: + u_ref = ref_state.calc_energy(self._full_samples) + if isinstance(target_state, TargetState): + u_target = target_state.calc_energy(self._full_samples, + target_parameters) + else: + u_target = target_state.calc_energy(self._full_samples) + f_ref = self._estimate_free_energy(u_ref) + f_target = self._estimate_free_energy(u_target) + i_ref = self.estimate_effective_sample(u_ref, decompose=decompose) + i_target = self.estimate_effective_sample(u_target, + decompose=decompose) + if return_energy: + return f_target - f_ref, u_target, u_ref, i_target, i_ref + return f_target - f_ref, i_target, i_ref \ No newline at end of file From 97583c5aeb00cc38cf268d4a62bc2360548e3554 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Fri, 4 Nov 2022 14:47:12 +0800 Subject: [PATCH 55/90] Update unit test for the latest MBAR API --- dmff/mbar.py | 9 +- docs/user_guide/installation.md | 4 + requirements.txt | 1 + tests/data/w1_npt.dcd | Bin 1089876 -> 1089876 bytes tests/data/w2_npt.dcd | Bin 1089876 -> 1089876 bytes tests/data/water2.xml | 2 +- tests/data/water3.xml | 2 +- tests/test_mbar/test_mbar.py | 267 ++++++++++++++++++-------------- 8 files changed, 169 insertions(+), 116 deletions(-) diff --git a/dmff/mbar.py b/dmff/mbar.py index 02bcb7642..ae83ef978 100644 --- a/dmff/mbar.py +++ b/dmff/mbar.py @@ -115,8 +115,11 @@ def optimize_mbar(self, initialize="BAR"): self._free_energy_jax = jax.numpy.array(self._mbar.f_k) self._nk_jax = jax.numpy.array(nk) - def estimate_weight(self, state, decompose=True): - unew = state.calc_energy(self._full_samples) + def estimate_weight(self, state, parameters=None, decompose=True, return_energy=True): + if isinstance(state, TargetState): + unew = state.calc_energy(self._full_samples, parameters) + else: + unew = state.calc_energy(self._full_samples) unew_min = unew.min() du_1 = self._free_energy_jax.reshape((-1, 1)) - self._umat_jax delta_u = du_1 + unew.reshape((1, -1)) - unew_min - du_1.min() @@ -124,6 +127,8 @@ def estimate_weight(self, state, decompose=True): (-1, 1))).sum(axis=0) weight = cm / cm.sum() i_effect = self.estimate_effective_sample(unew, decompose=decompose) + if return_energy: + return weight, unew, i_effect return weight, i_effect def _estimate_weight_numpy(self, unew_npy, return_cn=False): diff --git a/docs/user_guide/installation.md b/docs/user_guide/installation.md index c253ac89c..3e2524d98 100644 --- a/docs/user_guide/installation.md +++ b/docs/user_guide/installation.md @@ -1,5 +1,9 @@ # 2. Installation ## 2.1 Install Dependencies ++ Create conda environment: +``` +conda create -n dmff python=3.9 --yes +``` + Install [jax](https://github.com/google/jax) (select the correct cuda version, see more details in the Jax installation guide): ```bash pip install "jaxlib[cuda11_cudnn805]==0.3.15" -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html diff --git a/requirements.txt b/requirements.txt index b8e0301a6..bfc3c25d0 100644 --- a/requirements.txt +++ b/requirements.txt @@ -9,3 +9,4 @@ mkdocstrings-python>=0.7.0 pygments>=2.12 jax>=0.3.7,<0.3.16 jaxlib>=0.3.7,<0.3.16 +mdtraj>=1.9.7 \ No newline at end of file diff --git a/tests/data/w1_npt.dcd b/tests/data/w1_npt.dcd index 9012055062a20b6423022f5365a5b3f240444f1d..a92871010e3f98b4c74399f3bdb6bf42892bcbdd 100644 GIT binary patch literal 1089876 zcmbrlc{G(_+c%6%A)!b}B9bIzO1O?65|U&N$z0}0h9dJk&+|NM(p)N~uk$>P-*nh>aB!Hcu{DimpRe=%zsqLd6!z8s zempH`H{kr=m;culN%o38yIR=A#V(U@U(X0%A33iWxiy=8LsqY5ul@gd{P+FL!u{o} 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b/tests/data/water3.xml @@ -19,7 +19,7 @@ - + \ No newline at end of file diff --git a/tests/test_mbar/test_mbar.py b/tests/test_mbar/test_mbar.py index ed734bafa..01fb43e74 100644 --- a/tests/test_mbar/test_mbar.py +++ b/tests/test_mbar/test_mbar.py @@ -1,4 +1,4 @@ -from dmff.mbar import MBAREstimator, Sample, BaseState +from dmff.mbar import MBAREstimator, Sample, SampleState, TargetState import dmff import pytest import jax @@ -14,7 +14,7 @@ from tqdm import tqdm -class OMMNPTState(BaseState): +class OMMNPTState(SampleState): def __init__(self, temperature, name, parameter, topology): super(OMMNPTState, self).__init__(temperature, name) # create a context @@ -46,28 +46,15 @@ def calc_energy_frame(self, frame): class TestMBAR: - @pytest.mark.parametrize("pdb, prm1, traj, prm2", [( - "tests/data/waterbox.pdb", - "tests/data/water1.xml", - "tests/data/w1_npt.dcd", - "tests/data/water3.xml" - )]) - def test_mbar_free_energy_mono(self, pdb, prm1, traj, prm2): + @pytest.mark.parametrize( + "pdb, prm1, traj1, prm2, traj2, prm3", + [("tests/data/waterbox.pdb", "tests/data/water1.xml", + "tests/data/w1_npt.dcd", "tests/data/water2.xml", + "tests/data/w2_npt.dcd", "tests/data/water3.xml")]) + def test_mbar_free_energy_diff(self, pdb, prm1, traj1, prm2, traj2, prm3): pdbobj = app.PDBFile(pdb) - - # prepare MBAR estimator - traj = md.load(traj, top=pdb)[20:] - ref_state = OMMNPTState(300, "ref", prm1, pdb) - target_state = OMMNPTState(300, "target", prm2, pdb) - sample = Sample(traj, "ref") - - mbar = MBAREstimator() - mbar.add_state(ref_state) - mbar.add_sample(sample) - mbar.optimize_mbar() - - # rerun DMFF energies - h = Hamiltonian(prm2) + # Prepare DMFF potential + h = Hamiltonian(prm3) pot = h.createPotential(pdbobj.topology, nonbondedMethod=app.PME, nonbondedCutoff=0.9 * unit.nanometer) @@ -77,8 +64,7 @@ def test_mbar_free_energy_mono(self, pdb, prm1, traj, prm2): if isinstance(gen, dmff.generators.NonbondedJaxGenerator): nbgen = gen - elist = [] - for frame in tqdm(mbar._full_samples): + def target_energy_function(frame, parameters): aa, bb, cc = frame.openmm_boxes(0).value_in_unit(unit.nanometer) box = jnp.array([[aa[0], aa[1], aa[2]], [bb[0], bb[1], bb[2]], [cc[0], cc[1], cc[2]]]) @@ -87,115 +73,157 @@ def test_mbar_free_energy_mono(self, pdb, prm1, traj, prm2): nbobj = NeighborListFreud(box, 0.9, nbgen.covalent_map) nbobj.capacity_multiplier = 1 pairs = nbobj.allocate(positions) - energy = efunc(positions, box, pairs, h.paramtree) + 0.06023 * vol - elist.append(energy) - - # estimate free energy - beta = 1. / 300. / 8.314 * 1000 - ulist = jnp.concatenate([beta * e.reshape((1, )) for e in elist]) - freeE = mbar.estimate_free_energy(ulist) - - # calc reference using PyMBAR - umat_ref = np.zeros((2, ulist.shape[0])) - umat_ref[0,:] = mbar._umat[0,:] - umat_ref[1,:] = ulist[:] - nk = np.array([traj.n_frames, 0]) - mbar_ref = MBAR(umat_ref, nk, initialize="BAR") - npt.assert_almost_equal(freeE, mbar_ref.f_k[-1], decimal=3) - - - @pytest.mark.parametrize("pdb, prm1, traj1, prm2, traj2, prm3", [( - "tests/data/waterbox.pdb", - "tests/data/water1.xml", - "tests/data/w1_npt.dcd", - "tests/data/water2.xml", - "tests/data/w2_npt.dcd", - "tests/data/water3.xml" - )]) - def test_mbar_free_energy_multi(self, pdb, prm1, traj1, prm2, traj2, prm3): - pdbobj = app.PDBFile(pdb) + energy = efunc(positions, box, pairs, parameters) + 0.06023 * vol + return energy + + target_state = TargetState(300.0, target_energy_function) # prepare MBAR estimator - traj1 = md.load(traj1, top=pdb)[20:] - traj2 = md.load(traj2, top=pdb)[20:] + traj1 = md.load(traj1, top=pdb)[20::4] + traj2 = md.load(traj2, top=pdb)[20::4] ref_state1 = OMMNPTState(300, "ref1", prm1, pdb) ref_state2 = OMMNPTState(300, "ref2", prm2, pdb) sample1 = Sample(traj1, "ref1") sample2 = Sample(traj2, "ref2") + # S1 mbar = MBAREstimator() mbar.add_state(ref_state1) mbar.add_sample(sample1) + mbar.optimize_mbar() + + df, utgt, uref, itgt, iref = mbar.estimate_free_energy_difference( + target_state, + ref_state1, + target_parameters=h.paramtree, + return_energy=True) + + # calc reference using PyMBAR + umat_np = np.zeros((2, traj2.n_frames)) + umat_np[0, :] = mbar._umat[0, :] + umat_np[1, :] = utgt[:] + nk = np.array([traj1.n_frames, 0]) + mbar_p = MBAR(umat_np, nk, initialize="BAR") + npt.assert_almost_equal(df, mbar_p.f_k[-1], decimal=3) + + # S1 + S2 mbar.add_state(ref_state2) mbar.add_sample(sample2) mbar.optimize_mbar() - # rerun DMFF energies - h = Hamiltonian(prm3) - pot = h.createPotential(pdbobj.topology, - nonbondedMethod=app.PME, - nonbondedCutoff=0.9 * unit.nanometer) - efunc = pot.getPotentialFunc() - nbgen = None - for gen in h.getGenerators(): - if isinstance(gen, dmff.generators.NonbondedJaxGenerator): - nbgen = gen + df, utgt, uref, itgt, iref = mbar.estimate_free_energy_difference( + target_state, + ref_state2, + target_parameters=h.paramtree, + return_energy=True) - elist = [] - for frame in tqdm(mbar._full_samples): - aa, bb, cc = frame.openmm_boxes(0).value_in_unit(unit.nanometer) - box = jnp.array([[aa[0], aa[1], aa[2]], [bb[0], bb[1], bb[2]], - [cc[0], cc[1], cc[2]]]) - vol = aa[0] * bb[1] * cc[2] - positions = jnp.array(frame.xyz[0, :, :]) - nbobj = NeighborListFreud(box, 0.9, nbgen.covalent_map) - nbobj.capacity_multiplier = 1 - pairs = nbobj.allocate(positions) - energy = efunc(positions, box, pairs, h.paramtree) + 0.06023 * vol - elist.append(energy) + # calc reference using PyMBAR + umat_np = np.zeros((3, 2 * traj1.n_frames)) + umat_np[0, :] = mbar._umat[0, :] + umat_np[1, :] = mbar._umat[1, :] + umat_np[2, :] = utgt[:] + nk = np.array([traj1.n_frames, traj1.n_frames, 0]) + mbar_p = MBAR(umat_np, nk, initialize="BAR") + npt.assert_almost_equal(df, mbar_p.f_k[2] - mbar_p.f_k[1], decimal=3) + + # S2 + mbar.remove_state("ref1") + mbar.optimize_mbar() - # estimate free energy - beta = 1. / 300. / 8.314 * 1000 - ulist = jnp.concatenate([beta * e.reshape((1, )) for e in elist]) - freeE = mbar.estimate_free_energy(ulist) + df, utgt, uref, itgt, iref = mbar.estimate_free_energy_difference( + target_state, + ref_state2, + target_parameters=h.paramtree, + return_energy=True) # calc reference using PyMBAR - umat_ref = np.zeros((3, ulist.shape[0])) - umat_ref[0,:] = mbar._umat[0,:] - umat_ref[1,:] = mbar._umat[1,:] - umat_ref[2,:] = ulist[:] - nk = np.array([traj1.n_frames, traj2.n_frames, 0]) - mbar_ref = MBAR(umat_ref, nk, initialize="BAR") - npt.assert_almost_equal(freeE, mbar_ref.f_k[-1], decimal=3) - + umat_np = np.zeros((2, traj2.n_frames)) + umat_np[0, :] = mbar._umat[0, :] + umat_np[1, :] = utgt[:] + nk = np.array([traj1.n_frames, 0]) + mbar_p = MBAR(umat_np, nk, initialize="BAR") + npt.assert_almost_equal(df, mbar_p.f_k[-1], decimal=3) - @pytest.mark.parametrize("pdb, prm1, traj1, prm2, traj2, prm3", [( - "tests/data/waterbox.pdb", - "tests/data/water1.xml", - "tests/data/w1_npt.dcd", - "tests/data/water2.xml", - "tests/data/w2_npt.dcd", - "tests/data/water3.xml" - )]) - def test_mbar_weight(self, pdb, prm1, traj1, prm2, traj2, prm3): + @pytest.mark.parametrize( + "pdb, prm1, traj1, prm2, traj2, prm3", + [("tests/data/waterbox.pdb", "tests/data/water1.xml", + "tests/data/w1_npt.dcd", "tests/data/water2.xml", + "tests/data/w2_npt.dcd", "tests/data/water3.xml")]) + def test_mbar_free_energy_nodiff(self, pdb, prm1, traj1, prm2, traj2, prm3): pdbobj = app.PDBFile(pdb) # prepare MBAR estimator - traj1 = md.load(traj1, top=pdb)[20:] - traj2 = md.load(traj2, top=pdb)[20:] + traj1 = md.load(traj1, top=pdb)[20::4] + traj2 = md.load(traj2, top=pdb)[20::4] ref_state1 = OMMNPTState(300, "ref1", prm1, pdb) ref_state2 = OMMNPTState(300, "ref2", prm2, pdb) + ref_state3 = OMMNPTState(300, "ref3", prm3, pdb) sample1 = Sample(traj1, "ref1") sample2 = Sample(traj2, "ref2") + # S1 mbar = MBAREstimator() mbar.add_state(ref_state1) mbar.add_sample(sample1) + mbar.optimize_mbar() + + df, utgt, uref, itgt, iref = mbar.estimate_free_energy_difference( + ref_state3, + ref_state1, + return_energy=True) + + # calc reference using PyMBAR + umat_np = np.zeros((2, traj2.n_frames)) + umat_np[0, :] = mbar._umat[0, :] + umat_np[1, :] = utgt[:] + nk = np.array([traj1.n_frames, 0]) + mbar_p = MBAR(umat_np, nk, initialize="BAR") + npt.assert_almost_equal(df, mbar_p.f_k[-1], decimal=3) + + # S1 + S2 mbar.add_state(ref_state2) mbar.add_sample(sample2) mbar.optimize_mbar() - # rerun DMFF energies + df, utgt, uref, itgt, iref = mbar.estimate_free_energy_difference( + ref_state3, + ref_state2, + return_energy=True) + + # calc reference using PyMBAR + umat_np = np.zeros((3, 2 * traj1.n_frames)) + umat_np[0, :] = mbar._umat[0, :] + umat_np[1, :] = mbar._umat[1, :] + umat_np[2, :] = utgt[:] + nk = np.array([traj1.n_frames, traj1.n_frames, 0]) + mbar_p = MBAR(umat_np, nk, initialize="BAR") + npt.assert_almost_equal(df, mbar_p.f_k[2] - mbar_p.f_k[1], decimal=3) + + # S2 + mbar.remove_state("ref1") + mbar.optimize_mbar() + + df, utgt, uref, itgt, iref = mbar.estimate_free_energy_difference( + ref_state3, + ref_state2, + return_energy=True) + + # calc reference using PyMBAR + umat_np = np.zeros((2, traj2.n_frames)) + umat_np[0, :] = mbar._umat[0, :] + umat_np[1, :] = utgt[:] + nk = np.array([traj1.n_frames, 0]) + mbar_p = MBAR(umat_np, nk, initialize="BAR") + npt.assert_almost_equal(df, mbar_p.f_k[-1], decimal=3) + + @pytest.mark.parametrize( + "pdb, prm1, traj1, prm2, traj2, prm3", + [("tests/data/waterbox.pdb", "tests/data/water1.xml", + "tests/data/w1_npt.dcd", "tests/data/water2.xml", + "tests/data/w2_npt.dcd", "tests/data/water3.xml")]) + def test_mbar_weight(self, pdb, prm1, traj1, prm2, traj2, prm3): + pdbobj = app.PDBFile(pdb) + # Prepare DMFF potential h = Hamiltonian(prm3) pot = h.createPotential(pdbobj.topology, nonbondedMethod=app.PME, @@ -206,8 +234,7 @@ def test_mbar_weight(self, pdb, prm1, traj1, prm2, traj2, prm3): if isinstance(gen, dmff.generators.NonbondedJaxGenerator): nbgen = gen - elist = [] - for frame in tqdm(mbar._full_samples): + def target_energy_function(frame, parameters): aa, bb, cc = frame.openmm_boxes(0).value_in_unit(unit.nanometer) box = jnp.array([[aa[0], aa[1], aa[2]], [bb[0], bb[1], bb[2]], [cc[0], cc[1], cc[2]]]) @@ -216,21 +243,37 @@ def test_mbar_weight(self, pdb, prm1, traj1, prm2, traj2, prm3): nbobj = NeighborListFreud(box, 0.9, nbgen.covalent_map) nbobj.capacity_multiplier = 1 pairs = nbobj.allocate(positions) - energy = efunc(positions, box, pairs, h.paramtree) + 0.06023 * vol - elist.append(energy) + energy = efunc(positions, box, pairs, parameters) + 0.06023 * vol + return energy + + target_state = TargetState(300.0, target_energy_function) + + # prepare MBAR estimator + traj1 = md.load(traj1, top=pdb)[20::4] + traj2 = md.load(traj2, top=pdb)[20::4] + ref_state1 = OMMNPTState(300, "ref1", prm1, pdb) + ref_state2 = OMMNPTState(300, "ref2", prm2, pdb) + sample1 = Sample(traj1, "ref1") + sample2 = Sample(traj2, "ref2") + + mbar = MBAREstimator() + mbar.add_state(ref_state1) + mbar.add_sample(sample1) + mbar.add_state(ref_state2) + mbar.add_sample(sample2) + mbar.optimize_mbar() - # estimate weight - beta = 1. / 300. / 8.314 * 1000 - ulist = jnp.concatenate([beta * e.reshape((1, )) for e in elist]) - weight = mbar.estimate_weight(ulist) + weight, ulist, i_eff = mbar.estimate_weight(target_state, + h.paramtree, + return_energy=True) # calc reference using PyMBAR umat_ref = np.zeros((3, ulist.shape[0])) - umat_ref[0,:] = mbar._umat[0,:] - umat_ref[1,:] = mbar._umat[1,:] - umat_ref[2,:] = ulist[:] + umat_ref[0, :] = mbar._umat[0, :] + umat_ref[1, :] = mbar._umat[1, :] + umat_ref[2, :] = ulist[:] nk = np.array([traj1.n_frames, traj2.n_frames, 0]) mbar_ref = MBAR(umat_ref, nk, initialize="BAR") - weight_ref = mbar_ref.W_nk.T[-1,:] + weight_ref = mbar_ref.W_nk.T[-1, :] rmse = np.sqrt(np.power(weight - weight_ref, 2).mean()) npt.assert_almost_equal(rmse, 0.0, decimal=3) \ No newline at end of file From e7f4ed79d2836f009a9978624154f1f7504c9fd9 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Fri, 4 Nov 2022 14:53:49 +0800 Subject: [PATCH 56/90] Update github workflow to support new unit test. --- .github/workflows/ut.yml | 1 + requirements.txt | 3 +-- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/ut.yml b/.github/workflows/ut.yml index e219fdcad..2fa42a6c2 100644 --- a/.github/workflows/ut.yml +++ b/.github/workflows/ut.yml @@ -24,6 +24,7 @@ jobs: conda update pip conda install numpy openmm pytest -c conda-forge pip install jax jax_md + pip install mdtraj==1.9.7 - name: Install DMFF run: | source $CONDA/bin/activate diff --git a/requirements.txt b/requirements.txt index bfc3c25d0..cde0eb430 100644 --- a/requirements.txt +++ b/requirements.txt @@ -8,5 +8,4 @@ mkdocstrings>=0.19.0 mkdocstrings-python>=0.7.0 pygments>=2.12 jax>=0.3.7,<0.3.16 -jaxlib>=0.3.7,<0.3.16 -mdtraj>=1.9.7 \ No newline at end of file +jaxlib>=0.3.7,<0.3.16 \ No newline at end of file From bcd1390791db9eb749aa1c7c4b82193d5ab81386 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Fri, 4 Nov 2022 14:59:46 +0800 Subject: [PATCH 57/90] Update requirement of pymbar --- .github/workflows/ut.yml | 2 +- requirements.txt | 3 ++- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/.github/workflows/ut.yml b/.github/workflows/ut.yml index 2fa42a6c2..caa0c77c4 100644 --- a/.github/workflows/ut.yml +++ b/.github/workflows/ut.yml @@ -24,7 +24,7 @@ jobs: conda update pip conda install numpy openmm pytest -c conda-forge pip install jax jax_md - pip install mdtraj==1.9.7 + pip install mdtraj==1.9.7 pymbar==4.0.1 - name: Install DMFF run: | source $CONDA/bin/activate diff --git a/requirements.txt b/requirements.txt index cde0eb430..84d50634b 100644 --- a/requirements.txt +++ b/requirements.txt @@ -8,4 +8,5 @@ mkdocstrings>=0.19.0 mkdocstrings-python>=0.7.0 pygments>=2.12 jax>=0.3.7,<0.3.16 -jaxlib>=0.3.7,<0.3.16 \ No newline at end of file +jaxlib>=0.3.7,<0.3.16 +pymbar==4.0.1 \ No newline at end of file From 15dbdbd4404df57db76da3dab8169bc61fb3f163 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Fri, 4 Nov 2022 15:14:25 +0800 Subject: [PATCH 58/90] fix package including problem --- dmff/generators/admp.py | 2 +- dmff/generators/classical.py | 2 +- dmff/settings.py | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/dmff/generators/admp.py b/dmff/generators/admp.py index 4740bffeb..278fbcd95 100644 --- a/dmff/generators/admp.py +++ b/dmff/generators/admp.py @@ -16,7 +16,7 @@ import openmm.unit as unit import dmff -from dmff.api import Hamiltonian +from dmff.api import Hamiltonian, build_covalent_map from dmff.admp.disp_pme import ADMPDispPmeForce from dmff.admp.multipole import convert_cart2harm, convert_harm2cart from dmff.admp.pairwise import (TT_damping_qq_c6_kernel, diff --git a/dmff/generators/classical.py b/dmff/generators/classical.py index dea8a77c5..42a47450e 100644 --- a/dmff/generators/classical.py +++ b/dmff/generators/classical.py @@ -864,7 +864,7 @@ def findIdx(labels, label): map_nbfix = np.array(map_nbfix, dtype=int).reshape((-1, 2)) map_nbfix = jnp.array(map_nbfix) - colv_map = dmff.api.build_covalent_map(data, 6) + colv_map = build_covalent_map(data, 6) if unit.is_quantity(nonbondedCutoff): r_cut = nonbondedCutoff.value_in_unit(unit.nanometer) diff --git a/dmff/settings.py b/dmff/settings.py index aa89677f5..3187c3ab5 100644 --- a/dmff/settings.py +++ b/dmff/settings.py @@ -1,6 +1,6 @@ from jax.config import config -PRECISION = 'float' # 'double' +PRECISION = 'double' # 'double' DO_JIT = True From 20f0d3ff457727f5d20bac7c03009b59cd95e952 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Fri, 4 Nov 2022 16:41:06 +0800 Subject: [PATCH 59/90] Change cell vector to prevent numerical problem (ceil(12.0 / 1.0) would jump between 12 and 13) --- tests/data/methane_water.pdb | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/data/methane_water.pdb b/tests/data/methane_water.pdb index fd111fd4a..287570fd0 100644 --- a/tests/data/methane_water.pdb +++ b/tests/data/methane_water.pdb @@ -1,6 +1,6 @@ COMPND methane in water AUTHOR GENERATED BY OPEN BABEL 3.1.0 -CRYST1 12.000 12.000 12.000 90.00 90.00 90.00 P1 1 +CRYST1 11.999 11.999 11.999 90.00 90.00 90.00 P1 1 ATOM 1 C1 MOL A 1 5.900 5.920 5.940 1.00 0.00 C ATOM 2 H1 MOL A 1 5.250 6.810 5.820 1.00 0.00 H ATOM 3 H2 MOL A 1 5.540 5.060 5.330 1.00 0.00 H From dd50e16c8acff2f1c950bc84945d3747547b30b4 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Fri, 4 Nov 2022 16:46:47 +0800 Subject: [PATCH 60/90] Update settings.py --- dmff/settings.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dmff/settings.py b/dmff/settings.py index 3187c3ab5..aa89677f5 100644 --- a/dmff/settings.py +++ b/dmff/settings.py @@ -1,6 +1,6 @@ from jax.config import config -PRECISION = 'double' # 'double' +PRECISION = 'float' # 'double' DO_JIT = True From 76098867aaa3bf5ebd46f6422c7c45497813c9db Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Fri, 4 Nov 2022 23:09:59 -0700 Subject: [PATCH 61/90] remove unused imports --- dmff/api.py | 13 ++----------- dmff/common/nblist.py | 9 +++++---- dmff/generators/admp.py | 27 +++++++++------------------ dmff/generators/classical.py | 24 ++++++++---------------- 4 files changed, 24 insertions(+), 49 deletions(-) diff --git a/dmff/api.py b/dmff/api.py index 560b7e9e9..699fd0c12 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -1,22 +1,13 @@ -import sys import linecache -import itertools -from collections import defaultdict -from typing import Dict -import xml.etree.ElementTree as ET -from copy import deepcopy -import warnings import numpy as np import jax.numpy as jnp import openmm as mm import openmm.app as app -import openmm.app.element as elem import openmm.unit as unit -from dmff.utils import jit_condition, isinstance_jnp, DMFFException, findItemInList -from dmff.fftree import ForcefieldTree, XMLParser, TypeMatcher -from collections import defaultdict +from dmff.utils import DMFFException +from dmff.fftree import ForcefieldTree, XMLParser def get_line_context(file_path, line_number): diff --git a/dmff/common/nblist.py b/dmff/common/nblist.py index cd5e69c9a..c57b481be 100644 --- a/dmff/common/nblist.py +++ b/dmff/common/nblist.py @@ -1,11 +1,12 @@ -from typing import Optional +from typing import Optional, Literal + import numpy as np import jax.numpy as jnp from jax_md import space, partition -from dmff.utils import regularize_pairs -from typing import Literal import freud -from dmff.admp.pairwise import distribute_v3 + +from dmff.utils import regularize_pairs + class NeighborList: def __init__(self, box, r_cutoff, covalent_map, dr_threshold=0, capacity_multiplier=1.25, format=Literal['dense', 'sparse', ]) -> None: diff --git a/dmff/generators/admp.py b/dmff/generators/admp.py index 278fbcd95..c388cde7e 100644 --- a/dmff/generators/admp.py +++ b/dmff/generators/admp.py @@ -1,32 +1,23 @@ import sys -import linecache -import itertools -from collections import defaultdict -from typing import Dict -import xml.etree.ElementTree as ET -from copy import deepcopy -import warnings import numpy as np import jax.numpy as jnp -import openmm as mm import openmm.app as app -import openmm.app.element as elem import openmm.unit as unit import dmff -from dmff.api import Hamiltonian, build_covalent_map +from dmff.api import build_covalent_map from dmff.admp.disp_pme import ADMPDispPmeForce from dmff.admp.multipole import convert_cart2harm, convert_harm2cart -from dmff.admp.pairwise import (TT_damping_qq_c6_kernel, - generate_pairwise_interaction, - slater_disp_damping_kernel, slater_sr_kernel, - TT_damping_qq_kernel) -from dmff.admp.pme import ADMPPmeForce, setup_ewald_parameters -from dmff.utils import jit_condition, isinstance_jnp, DMFFException, findItemInList -from dmff.fftree import ForcefieldTree, XMLParser, TypeMatcher -from collections import defaultdict +from dmff.admp.pairwise import ( + TT_damping_qq_c6_kernel, + generate_pairwise_interaction, + slater_disp_damping_kernel, + slater_sr_kernel, + TT_damping_qq_kernel +) +from dmff.admp.pme import ADMPPmeForce class ADMPDispGenerator: diff --git a/dmff/generators/classical.py b/dmff/generators/classical.py index 42a47450e..c5d947e4e 100644 --- a/dmff/generators/classical.py +++ b/dmff/generators/classical.py @@ -1,18 +1,9 @@ -import sys -import linecache -import itertools from collections import defaultdict from typing import Dict -import xml.etree.ElementTree as ET -from copy import deepcopy -import warnings import numpy as np import jax.numpy as jnp - -import openmm as mm import openmm.app as app -import openmm.app.element as elem import openmm.unit as unit import dmff @@ -30,14 +21,15 @@ CoulReactionFieldForce, LennardJonesForce, ) -from dmff.classical.fep import (LennardJonesFreeEnergyForce, - LennardJonesLongRangeFreeEnergyForce, - CoulombPMEFreeEnergyForce) -from dmff.admp.pme import ADMPPmeForce, setup_ewald_parameters +from dmff.classical.fep import ( + LennardJonesFreeEnergyForce, + LennardJonesLongRangeFreeEnergyForce, + CoulombPMEFreeEnergyForce +) +from dmff.admp.pme import setup_ewald_parameters from dmff.utils import jit_condition, isinstance_jnp, DMFFException, findItemInList -from dmff.fftree import ForcefieldTree, XMLParser, TypeMatcher -from dmff.api import Hamiltonian, build_covalent_map, get_line_context, findAtomTypeTexts -from collections import defaultdict +from dmff.fftree import ForcefieldTree, TypeMatcher +from dmff.api import Hamiltonian, build_covalent_map class HarmonicBondJaxGenerator: From a1f5fbe5e056d710c6c3eeb3c8ed8658e47bd00d Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Fri, 4 Nov 2022 23:10:17 -0700 Subject: [PATCH 62/90] fix "==" in requirements --- requirements.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/requirements.txt b/requirements.txt index 84d50634b..9dd3170c3 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,5 +1,5 @@ numpy>=1.18 -jax-md=0.2.0 +jax-md==0.2.0 mkdocs>=1.3.0 mkdocs-autorefs>=0.4.1 mkdocs-gen-files>=0.3.4 From 55452aac06964e481a1b3bf61923bf8aa7b3d0b5 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Sun, 6 Nov 2022 01:30:20 -0800 Subject: [PATCH 63/90] update (gitignore): hmtff cache --- .gitignore | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/.gitignore b/.gitignore index 8b6f1c54d..74c7e80e1 100644 --- a/.gitignore +++ b/.gitignore @@ -781,4 +781,7 @@ FodyWeavers.xsd *.acpype/ */_date.py -*/_version.py \ No newline at end of file +*/_version.py + +# hmtff cache +*.hmtff/ \ No newline at end of file From 75ecc84210debfaad368ee2b5e90b015798b4cbc Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Sun, 6 Nov 2022 01:30:40 -0800 Subject: [PATCH 64/90] update (api): docstring in createPotential --- dmff/api.py | 22 ++++++++++++++++++++++ 1 file changed, 22 insertions(+) diff --git a/dmff/api.py b/dmff/api.py index 699fd0c12..d2af46683 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -129,6 +129,28 @@ def createPotential(self, **args): # load_constraints_from_system_if_needed # create potentials + """ + Create differentiable jax potential for given openmm.app.Topology object + + Parameters + ---------- + topology: openmm.app.Topology + Input openmm topology + nonbondedMethod: object=NoCutoff + The method to use for nonbonded interactions. Allowed values are + NoCutoff, CutoffNonPeriodic, CutoffPeriodic, Ewald, PME, or LJPME. + nonbondedCutoff : distance=1*nanometer + The cutoff distance to use for nonbonded interactions + jaxForces: list of str + Specified forces to create. If set to [], will create all existing types of forces. + args + Arbitrary parameters in openmm.app.ForceField.createSystem function + + Return + ------ + potObj: dmff.api.Potential + Differentiable jax potential energy function + """ pseudo_data = app.ForceField._SystemData(topology) residueTemplates = {} templateForResidue = self._pseudo_ff._matchAllResiduesToTemplates(pseudo_data, topology, residueTemplates, False) From fa5ca2033176105fad1372c63058ab07cc60cb89 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Mon, 7 Nov 2022 11:19:18 +0800 Subject: [PATCH 65/90] Update optax transforms for force field parameters --- dmff/optimize.py | 101 +++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 101 insertions(+) diff --git a/dmff/optimize.py b/dmff/optimize.py index e69de29bb..3ec017057 100644 --- a/dmff/optimize.py +++ b/dmff/optimize.py @@ -0,0 +1,101 @@ +from jax import grad +import optax + +PeriodicParamsState = optax._src.base.EmptyState + + +def periodic_move(pmin, pmax): + def init_fn(params): + del params + return PeriodicParamsState() + + def update_fn(updates, state, params): + if params is None: + raise ValueError(optax.base.NO_PARAMS_MSG) + + updates = jax.tree_map( + lambda p, u: jnp.where((p + u) < pmin, u + pmax - pmin, u), params, + updates) + updates = jax.tree_map( + lambda p, u: jnp.where((p + u) > pmax, u - pmax + pmin, u), params, + updates) + return updates, state + + return optax._src.base.GradientTransformation(init_fn, update_fn) + + +def genOptimizer(lrate=1.0, nonzero=True, clip=10.0, periodic=None): + # Exponential decay of the learning rate. + scheduler = optax.exponential_decay(init_value=lrate, + transition_steps=1000, + decay_rate=0.99) + + # Combining gradient transforms using `optax.chain`. + chain = [optax.adam(scheduler), optax.clip(clip)] + if periodic is not None: + chain.append(periodic_move(periodic[0], periodic[1])) + elif nonzero: + chain.append(optax.keep_params_nonnegative()) + gradient_transform = optax.chain(*chain) + return gradient_transform + +def label_iter(parent, ltree, label): + for key in parent: + if label: + newl = f"{label}/{key}" + else: + newl = key + if isinstance(parent[key], dict): + label_iter(parent[key], ltree, newl) + else: + child = ltree + for k2 in label.split("/"): + if k2 not in child: + child[k2] = {} + child = child[k2] + child[key] = newl + + +def mark_iter(parent, mtree): + for key in parent: + if isinstance(parent[key], dict): + mtree[key] = {} + mark_iter(parent[key], mtree[key]) + else: + mtree[key] = False + + +def label2trans_iter(parent, mtree, ttree): + for key in parent: + if isinstance(parent[key], dict): + label2trans_iter(parent[key], mtree[key], ttree) + else: + label = parent[key] + if label in ttree: + mtree[key] = True + # print(label, True) + else: + mtree[key] = False + # print(label, False) + ttree[label] = optax.set_to_zero() + +class MultiTransform: + + def __init__(self, param_tree): + self.transforms = {} + self.labels = {} + self.mask = {} + label_iter(param_tree, self.labels, "") + mark_iter(self.labels, self.mask) + + def __getitem__(self, key): + return self.transforms[key] + + def __setitem__(self, key, val): + self.transforms[key] = val + + def __delitem__(self, key): + del self.transforms[key] + + def finalize(self): + label2trans_iter(self.labels, self.mask, self.transforms) \ No newline at end of file From d5a1aeacefeebed8a52c21383582a122edd02966 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Mon, 7 Nov 2022 12:08:02 +0800 Subject: [PATCH 66/90] Update __init__.py --- dmff/__init__.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/dmff/__init__.py b/dmff/__init__.py index 1a443c204..4c8a4b1a0 100644 --- a/dmff/__init__.py +++ b/dmff/__init__.py @@ -1,4 +1,5 @@ from .settings import * from .common.nblist import NeighborList, NeighborListFreud from .api import Hamiltonian -from .generators import * \ No newline at end of file +from .generators import * +from .mbar import * \ No newline at end of file From 1bf87100db92dd753392e5a34c13642391a6e9b2 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Mon, 7 Nov 2022 12:16:31 +0800 Subject: [PATCH 67/90] Update LJ jax force API in LennardJonesForce generator --- dmff/generators/classical.py | 1 - 1 file changed, 1 deletion(-) diff --git a/dmff/generators/classical.py b/dmff/generators/classical.py index c5d947e4e..b4584ba9a 100644 --- a/dmff/generators/classical.py +++ b/dmff/generators/classical.py @@ -875,7 +875,6 @@ def findIdx(labels, label): r_cut, map_lj, map_nbfix, - colv_map, isSwitch=ifSwitch, isPBC=ifPBC, isNoCut=isNoCut) From b75682ee72a3fb5e5c11c7fbbf5bb6e96ef1f480 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Mon, 7 Nov 2022 12:28:09 +0800 Subject: [PATCH 68/90] Let energy function in TargetState use the whole trajectory instead of using single frame --- dmff/mbar.py | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/dmff/mbar.py b/dmff/mbar.py index ae83ef978..8fa771868 100644 --- a/dmff/mbar.py +++ b/dmff/mbar.py @@ -14,9 +14,7 @@ def __init__(self, temperature, energy_function): def calc_energy(self, trajectory, parameters): beta = 1. / self._temperature / 8.314 * 1000. - eners = [] - for frame in tqdm(trajectory): - eners.append(self._efunc(frame, parameters)) + eners = self._efunc(trajectory, parameters) ulist = jnp.concatenate([beta * e.reshape((1, )) for e in eners]) return ulist From 585ba8137adce43bfdc3d51b82ded09f2cc7b8ba Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Mon, 7 Nov 2022 12:32:34 +0800 Subject: [PATCH 69/90] Update MBAR UT to fit API change --- tests/test_mbar/test_mbar.py | 50 ++++++++++++++++++++---------------- 1 file changed, 28 insertions(+), 22 deletions(-) diff --git a/tests/test_mbar/test_mbar.py b/tests/test_mbar/test_mbar.py index 01fb43e74..d92f213a3 100644 --- a/tests/test_mbar/test_mbar.py +++ b/tests/test_mbar/test_mbar.py @@ -64,17 +64,20 @@ def test_mbar_free_energy_diff(self, pdb, prm1, traj1, prm2, traj2, prm3): if isinstance(gen, dmff.generators.NonbondedJaxGenerator): nbgen = gen - def target_energy_function(frame, parameters): - aa, bb, cc = frame.openmm_boxes(0).value_in_unit(unit.nanometer) - box = jnp.array([[aa[0], aa[1], aa[2]], [bb[0], bb[1], bb[2]], - [cc[0], cc[1], cc[2]]]) - vol = aa[0] * bb[1] * cc[2] - positions = jnp.array(frame.xyz[0, :, :]) - nbobj = NeighborListFreud(box, 0.9, nbgen.covalent_map) - nbobj.capacity_multiplier = 1 - pairs = nbobj.allocate(positions) - energy = efunc(positions, box, pairs, parameters) + 0.06023 * vol - return energy + def target_energy_function(traj, parameters): + eners = [] + for frame in traj: + aa, bb, cc = frame.openmm_boxes(0).value_in_unit(unit.nanometer) + box = jnp.array([[aa[0], aa[1], aa[2]], [bb[0], bb[1], bb[2]], + [cc[0], cc[1], cc[2]]]) + vol = aa[0] * bb[1] * cc[2] + positions = jnp.array(frame.xyz[0, :, :]) + nbobj = NeighborListFreud(box, 0.9, nbgen.covalent_map) + nbobj.capacity_multiplier = 1 + pairs = nbobj.allocate(positions) + energy = efunc(positions, box, pairs, parameters) + 0.06023 * vol + eners.append(energy) + return eners target_state = TargetState(300.0, target_energy_function) @@ -234,17 +237,20 @@ def test_mbar_weight(self, pdb, prm1, traj1, prm2, traj2, prm3): if isinstance(gen, dmff.generators.NonbondedJaxGenerator): nbgen = gen - def target_energy_function(frame, parameters): - aa, bb, cc = frame.openmm_boxes(0).value_in_unit(unit.nanometer) - box = jnp.array([[aa[0], aa[1], aa[2]], [bb[0], bb[1], bb[2]], - [cc[0], cc[1], cc[2]]]) - vol = aa[0] * bb[1] * cc[2] - positions = jnp.array(frame.xyz[0, :, :]) - nbobj = NeighborListFreud(box, 0.9, nbgen.covalent_map) - nbobj.capacity_multiplier = 1 - pairs = nbobj.allocate(positions) - energy = efunc(positions, box, pairs, parameters) + 0.06023 * vol - return energy + def target_energy_function(traj, parameters): + eners = [] + for frame in traj: + aa, bb, cc = frame.openmm_boxes(0).value_in_unit(unit.nanometer) + box = jnp.array([[aa[0], aa[1], aa[2]], [bb[0], bb[1], bb[2]], + [cc[0], cc[1], cc[2]]]) + vol = aa[0] * bb[1] * cc[2] + positions = jnp.array(frame.xyz[0, :, :]) + nbobj = NeighborListFreud(box, 0.9, nbgen.covalent_map) + nbobj.capacity_multiplier = 1 + pairs = nbobj.allocate(positions) + energy = efunc(positions, box, pairs, parameters) + 0.06023 * vol + eners.append(energy) + return eners target_state = TargetState(300.0, target_energy_function) From fab194f588f7ef184a217f108e6d2cab00cba65b Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Mon, 7 Nov 2022 13:23:23 +0800 Subject: [PATCH 70/90] Remove the using of numpy to make free energy & weight differentiable --- dmff/mbar.py | 41 ++-------------- tests/test_mbar/test_mbar.py | 93 ++++++++++++++++++++++++------------ 2 files changed, 66 insertions(+), 68 deletions(-) diff --git a/dmff/mbar.py b/dmff/mbar.py index 8fa771868..b0667151b 100644 --- a/dmff/mbar.py +++ b/dmff/mbar.py @@ -124,10 +124,9 @@ def estimate_weight(self, state, parameters=None, decompose=True, return_energy= cm = 1. / (jax.numpy.exp(delta_u) * jax.numpy.array(self._nk).reshape( (-1, 1))).sum(axis=0) weight = cm / cm.sum() - i_effect = self.estimate_effective_sample(unew, decompose=decompose) if return_energy: - return weight, unew, i_effect - return weight, i_effect + return weight, unew + return weight def _estimate_weight_numpy(self, unew_npy, return_cn=False): unew_mean = unew_npy.mean() @@ -154,35 +153,6 @@ def _computeCovar(self, W, N_k): I - Sigma @ V.T @ Ndiag @ V @ Sigma, rcond=1e-10) @ Sigma @ V.T) return Theta - def compute_covar_mat(self, unew): - wnew = self._estimate_weight_numpy(unew) - wappend = np.concatenate( - [self._mbar.W_nk.T, wnew.reshape((1, -1))], axis=0) - - N_k = np.zeros((self._mbar.N_k.shape[0] + 1, )) - N_k[:-1] = self._mbar.N_k[:] - newcov = self._computeCovar(wappend, N_k) - return newcov - - def compute_variance(self, unew, prop): - wnew, cn = self._estimate_weight_numpy(unew, return_cn=True) - ca = (1. / cn).sum() - A_ave = (prop * wnew).sum() - W_A = wnew * (prop / A_ave) - - wappend = np.concatenate( - [self._mbar.W_nk.T, - wnew.reshape((1, -1)), - W_A.reshape((1, -1))], - axis=0) - - N_k = np.zeros((self._mbar.N_k.shape[0] + 2, )) - N_k[:-2] = self._mbar.N_k[:] - - newcov = self._computeCovar(wappend, N_k) - return A_ave * A_ave * (newcov[-2, -2] + newcov[-1, -1] - - 2. * newcov[-1, -2]) - def estimate_effective_sample(self, unew, decompose=False): wnew, cn = self._estimate_weight_numpy(unew, return_cn=True) eff_samples = 1. / (wnew**2).sum() @@ -229,9 +199,6 @@ def estimate_free_energy_difference(self, u_target = target_state.calc_energy(self._full_samples) f_ref = self._estimate_free_energy(u_ref) f_target = self._estimate_free_energy(u_target) - i_ref = self.estimate_effective_sample(u_ref, decompose=decompose) - i_target = self.estimate_effective_sample(u_target, - decompose=decompose) if return_energy: - return f_target - f_ref, u_target, u_ref, i_target, i_ref - return f_target - f_ref, i_target, i_ref \ No newline at end of file + return f_target - f_ref, u_target, u_ref + return f_target - f_ref \ No newline at end of file diff --git a/tests/test_mbar/test_mbar.py b/tests/test_mbar/test_mbar.py index d92f213a3..315722c5d 100644 --- a/tests/test_mbar/test_mbar.py +++ b/tests/test_mbar/test_mbar.py @@ -65,18 +65,36 @@ def test_mbar_free_energy_diff(self, pdb, prm1, traj1, prm2, traj2, prm3): nbgen = gen def target_energy_function(traj, parameters): - eners = [] - for frame in traj: - aa, bb, cc = frame.openmm_boxes(0).value_in_unit(unit.nanometer) + pos_list, box_list, pairs_list, vol_list = [], [], [], [] + for frame in tqdm(traj): + aa, bb, cc = frame.openmm_boxes(0).value_in_unit( + unit.nanometer) box = jnp.array([[aa[0], aa[1], aa[2]], [bb[0], bb[1], bb[2]], - [cc[0], cc[1], cc[2]]]) + [cc[0], cc[1], cc[2]]]) vol = aa[0] * bb[1] * cc[2] positions = jnp.array(frame.xyz[0, :, :]) nbobj = NeighborListFreud(box, 0.9, nbgen.covalent_map) nbobj.capacity_multiplier = 1 pairs = nbobj.allocate(positions) - energy = efunc(positions, box, pairs, parameters) + 0.06023 * vol - eners.append(energy) + box_list.append(box) + pairs_list.append(pairs) + vol_list.append(vol) + pos_list.append(positions) + + pmax = max([p.shape[0] for p in pairs_list]) + pairs_jax = np.zeros( + (traj.n_frames, pmax, 3), dtype=int) + traj.n_atoms + for nframe in range(traj.n_frames): + pair = pairs_list[nframe] + pairs_jax[nframe, :pair.shape[0], :] = pair[:, :] + pairs_jax = jax.numpy.array(pairs_jax) + pos_list = jnp.array(pos_list) + box_list = jnp.array(box_list) + vol_list = jnp.array(vol_list) + eners = [ + efunc(pos_list[i], box_list[i], pairs_jax[i], parameters) + + 0.06023 * vol_list[i] for i in range(traj.n_frames) + ] return eners target_state = TargetState(300.0, target_energy_function) @@ -95,7 +113,7 @@ def target_energy_function(traj, parameters): mbar.add_sample(sample1) mbar.optimize_mbar() - df, utgt, uref, itgt, iref = mbar.estimate_free_energy_difference( + df, utgt, uref = mbar.estimate_free_energy_difference( target_state, ref_state1, target_parameters=h.paramtree, @@ -114,7 +132,7 @@ def target_energy_function(traj, parameters): mbar.add_sample(sample2) mbar.optimize_mbar() - df, utgt, uref, itgt, iref = mbar.estimate_free_energy_difference( + df, utgt, uref = mbar.estimate_free_energy_difference( target_state, ref_state2, target_parameters=h.paramtree, @@ -133,7 +151,7 @@ def target_energy_function(traj, parameters): mbar.remove_state("ref1") mbar.optimize_mbar() - df, utgt, uref, itgt, iref = mbar.estimate_free_energy_difference( + df, utgt, uref = mbar.estimate_free_energy_difference( target_state, ref_state2, target_parameters=h.paramtree, @@ -152,7 +170,8 @@ def target_energy_function(traj, parameters): [("tests/data/waterbox.pdb", "tests/data/water1.xml", "tests/data/w1_npt.dcd", "tests/data/water2.xml", "tests/data/w2_npt.dcd", "tests/data/water3.xml")]) - def test_mbar_free_energy_nodiff(self, pdb, prm1, traj1, prm2, traj2, prm3): + def test_mbar_free_energy_nodiff(self, pdb, prm1, traj1, prm2, traj2, + prm3): pdbobj = app.PDBFile(pdb) # prepare MBAR estimator @@ -170,10 +189,8 @@ def test_mbar_free_energy_nodiff(self, pdb, prm1, traj1, prm2, traj2, prm3): mbar.add_sample(sample1) mbar.optimize_mbar() - df, utgt, uref, itgt, iref = mbar.estimate_free_energy_difference( - ref_state3, - ref_state1, - return_energy=True) + df, utgt, uref = mbar.estimate_free_energy_difference( + ref_state3, ref_state1, return_energy=True) # calc reference using PyMBAR umat_np = np.zeros((2, traj2.n_frames)) @@ -188,10 +205,8 @@ def test_mbar_free_energy_nodiff(self, pdb, prm1, traj1, prm2, traj2, prm3): mbar.add_sample(sample2) mbar.optimize_mbar() - df, utgt, uref, itgt, iref = mbar.estimate_free_energy_difference( - ref_state3, - ref_state2, - return_energy=True) + df, utgt, uref = mbar.estimate_free_energy_difference( + ref_state3, ref_state2, return_energy=True) # calc reference using PyMBAR umat_np = np.zeros((3, 2 * traj1.n_frames)) @@ -206,10 +221,8 @@ def test_mbar_free_energy_nodiff(self, pdb, prm1, traj1, prm2, traj2, prm3): mbar.remove_state("ref1") mbar.optimize_mbar() - df, utgt, uref, itgt, iref = mbar.estimate_free_energy_difference( - ref_state3, - ref_state2, - return_energy=True) + df, utgt, uref = mbar.estimate_free_energy_difference( + ref_state3, ref_state2, return_energy=True) # calc reference using PyMBAR umat_np = np.zeros((2, traj2.n_frames)) @@ -238,18 +251,36 @@ def test_mbar_weight(self, pdb, prm1, traj1, prm2, traj2, prm3): nbgen = gen def target_energy_function(traj, parameters): - eners = [] - for frame in traj: - aa, bb, cc = frame.openmm_boxes(0).value_in_unit(unit.nanometer) + pos_list, box_list, pairs_list, vol_list = [], [], [], [] + for frame in tqdm(traj): + aa, bb, cc = frame.openmm_boxes(0).value_in_unit( + unit.nanometer) box = jnp.array([[aa[0], aa[1], aa[2]], [bb[0], bb[1], bb[2]], - [cc[0], cc[1], cc[2]]]) + [cc[0], cc[1], cc[2]]]) vol = aa[0] * bb[1] * cc[2] positions = jnp.array(frame.xyz[0, :, :]) nbobj = NeighborListFreud(box, 0.9, nbgen.covalent_map) nbobj.capacity_multiplier = 1 pairs = nbobj.allocate(positions) - energy = efunc(positions, box, pairs, parameters) + 0.06023 * vol - eners.append(energy) + box_list.append(box) + pairs_list.append(pairs) + vol_list.append(vol) + pos_list.append(positions) + + pmax = max([p.shape[0] for p in pairs_list]) + pairs_jax = np.zeros( + (traj.n_frames, pmax, 3), dtype=int) + traj.n_atoms + for nframe in range(traj.n_frames): + pair = pairs_list[nframe] + pairs_jax[nframe, :pair.shape[0], :] = pair[:, :] + pairs_jax = jax.numpy.array(pairs_jax) + pos_list = jnp.array(pos_list) + box_list = jnp.array(box_list) + vol_list = jnp.array(vol_list) + eners = [ + efunc(pos_list[i], box_list[i], pairs_jax[i], parameters) + + 0.06023 * vol_list[i] for i in range(traj.n_frames) + ] return eners target_state = TargetState(300.0, target_energy_function) @@ -269,9 +300,9 @@ def target_energy_function(traj, parameters): mbar.add_sample(sample2) mbar.optimize_mbar() - weight, ulist, i_eff = mbar.estimate_weight(target_state, - h.paramtree, - return_energy=True) + weight, ulist = mbar.estimate_weight(target_state, + h.paramtree, + return_energy=True) # calc reference using PyMBAR umat_ref = np.zeros((3, ulist.shape[0])) From d1e6d79df9bdd31cc42de6b1f66d9564726bdfa7 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Mon, 7 Nov 2022 14:51:45 +0800 Subject: [PATCH 71/90] Update __init__.py --- dmff/__init__.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/dmff/__init__.py b/dmff/__init__.py index 4c8a4b1a0..1a443c204 100644 --- a/dmff/__init__.py +++ b/dmff/__init__.py @@ -1,5 +1,4 @@ from .settings import * from .common.nblist import NeighborList, NeighborListFreud from .api import Hamiltonian -from .generators import * -from .mbar import * \ No newline at end of file +from .generators import * \ No newline at end of file From 6ca6664c7c48f139f1a23d42f867f1db85c09434 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Mon, 7 Nov 2022 15:09:39 +0800 Subject: [PATCH 72/90] Set precision again in dmff.mbar after importing pymbar --- dmff/mbar.py | 8 +++++++- dmff/settings.py | 15 +++++++++++---- 2 files changed, 18 insertions(+), 5 deletions(-) diff --git a/dmff/mbar.py b/dmff/mbar.py index b0667151b..2ac1d73a1 100644 --- a/dmff/mbar.py +++ b/dmff/mbar.py @@ -1,6 +1,8 @@ import numpy as np import mdtraj as md from pymbar import MBAR +import dmff +dmff.update_jax_precision(dmff.PRECISION) import jax import jax.numpy as jnp from jax import grad @@ -113,7 +115,11 @@ def optimize_mbar(self, initialize="BAR"): self._free_energy_jax = jax.numpy.array(self._mbar.f_k) self._nk_jax = jax.numpy.array(nk) - def estimate_weight(self, state, parameters=None, decompose=True, return_energy=True): + def estimate_weight(self, + state, + parameters=None, + decompose=True, + return_energy=True): if isinstance(state, TargetState): unew = state.calc_energy(self._full_samples, parameters) else: diff --git a/dmff/settings.py b/dmff/settings.py index aa89677f5..a02175d26 100644 --- a/dmff/settings.py +++ b/dmff/settings.py @@ -6,7 +6,14 @@ DEBUG = False -if PRECISION == 'double': - config.update("jax_enable_x64", True) - -__all__ = ['PRECISION', 'DO_JIT', 'DEBUG'] + +def update_jax_precision(precision): + if precision == 'double': + config.update("jax_enable_x64", True) + else: + config.update("jax_enable_x64", False) + + +update_jax_precision(PRECISION) + +__all__ = ['PRECISION', 'DO_JIT', 'DEBUG', "update_jax_precision"] \ No newline at end of file From e4e6b7a63cc711503ca11be2bf0b11835cad0cd9 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Mon, 7 Nov 2022 16:24:24 +0800 Subject: [PATCH 73/90] Increase MBAR numerical stability --- dmff/mbar.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/dmff/mbar.py b/dmff/mbar.py index 2ac1d73a1..c2999c144 100644 --- a/dmff/mbar.py +++ b/dmff/mbar.py @@ -124,9 +124,9 @@ def estimate_weight(self, unew = state.calc_energy(self._full_samples, parameters) else: unew = state.calc_energy(self._full_samples) - unew_min = unew.min() + unew_max = unew.max() du_1 = self._free_energy_jax.reshape((-1, 1)) - self._umat_jax - delta_u = du_1 + unew.reshape((1, -1)) - unew_min - du_1.min() + delta_u = du_1 + unew.reshape((1, -1)) - unew_max - du_1.min() cm = 1. / (jax.numpy.exp(delta_u) * jax.numpy.array(self._nk).reshape( (-1, 1))).sum(axis=0) weight = cm / cm.sum() From b2eb5396926cfb96ac9413b9f23398b165469a9c Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Mon, 7 Nov 2022 17:41:29 +0800 Subject: [PATCH 74/90] Update an example of MBAR-based optimization --- examples/mbar/ben-prm.xml | 29 ++ examples/mbar/ben-top.xml | 7 + examples/mbar/ben.pdb | 4 + examples/mbar/benz.txt | 106 ++++++ examples/mbar/box_relaxed.pdb | 607 ++++++++++++++++++++++++++++++++++ examples/mbar/demo.ipynb | 588 ++++++++++++++++++++++++++++++++ 6 files changed, 1341 insertions(+) create mode 100644 examples/mbar/ben-prm.xml create mode 100644 examples/mbar/ben-top.xml create mode 100644 examples/mbar/ben.pdb create mode 100644 examples/mbar/benz.txt create mode 100644 examples/mbar/box_relaxed.pdb create mode 100644 examples/mbar/demo.ipynb diff --git a/examples/mbar/ben-prm.xml b/examples/mbar/ben-prm.xml new file mode 100644 index 000000000..bac99356d --- /dev/null +++ b/examples/mbar/ben-prm.xml @@ -0,0 +1,29 @@ + + + 2022-09-18 + + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/examples/mbar/ben-top.xml b/examples/mbar/ben-top.xml new file mode 100644 index 000000000..9ef62d2c0 --- /dev/null +++ b/examples/mbar/ben-top.xml @@ -0,0 +1,7 @@ + + + + + + + \ No newline at end of file diff --git a/examples/mbar/ben.pdb b/examples/mbar/ben.pdb new file mode 100644 index 000000000..5af843280 --- /dev/null +++ b/examples/mbar/ben.pdb @@ -0,0 +1,4 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-18 +HETATM 1 C1 BEN A 1 3.131 2.883 -0.435 1.00 0.00 C +HETATM 3 C3 BEN A 1 3.131 1.046 1.132 1.00 0.00 C +HETATM 5 C5 BEN A 1 4.939 2.647 1.147 1.00 0.00 C \ No newline at end of file diff --git a/examples/mbar/benz.txt b/examples/mbar/benz.txt new file mode 100644 index 000000000..2eeb0748b --- /dev/null +++ b/examples/mbar/benz.txt @@ -0,0 +1,106 @@ +3.50000e+0 1.36691e-2 +3.60000e+0 2.33244e-2 +3.70000e+0 3.88271e-2 +3.80000e+0 5.73159e-2 +3.90000e+0 8.12927e-2 +4.00000e+0 1.10869e-1 +4.10000e+0 1.47153e-1 +4.20000e+0 1.97505e-1 +4.30000e+0 2.51627e-1 +4.40000e+0 3.33850e-1 +4.50000e+0 4.46947e-1 +4.60000e+0 6.06233e-1 +4.70000e+0 8.30737e-1 +4.80000e+0 1.02379e+0 +4.90000e+0 1.28467e+0 +5.00000e+0 1.48432e+0 +5.10000e+0 1.60134e+0 +5.20000e+0 1.66708e+0 +5.30000e+0 1.70344e+0 +5.40000e+0 1.73484e+0 +5.50000e+0 1.77387e+0 +5.60000e+0 1.81304e+0 +5.70000e+0 1.85190e+0 +5.80000e+0 1.87969e+0 +5.90000e+0 1.88458e+0 +6.00000e+0 1.86235e+0 +6.10000e+0 1.80173e+0 +6.20000e+0 1.71302e+0 +6.30000e+0 1.57397e+0 +6.40000e+0 1.44336e+0 +6.50000e+0 1.31439e+0 +6.60000e+0 1.19057e+0 +6.70000e+0 1.06929e+0 +6.80000e+0 9.66103e-1 +6.90000e+0 8.82179e-1 +7.00000e+0 8.16834e-1 +7.10000e+0 7.64724e-1 +7.20000e+0 7.26786e-1 +7.30000e+0 6.98183e-1 +7.40000e+0 6.78272e-1 +7.50000e+0 6.68151e-1 +7.60000e+0 6.58833e-1 +7.70000e+0 6.54363e-1 +7.80000e+0 6.55446e-1 +7.90000e+0 6.60430e-1 +8.00000e+0 6.67523e-1 +8.10000e+0 6.81308e-1 +8.20000e+0 6.96787e-1 +8.30000e+0 7.15460e-1 +8.40000e+0 7.40184e-1 +8.50000e+0 7.81555e-1 +8.60000e+0 8.11797e-1 +8.70000e+0 8.41624e-1 +8.80000e+0 8.73386e-1 +8.90000e+0 9.11023e-1 +9.00000e+0 9.48117e-1 +9.10000e+0 9.79008e-1 +9.20000e+0 1.01636e+0 +9.30000e+0 1.05518e+0 +9.40000e+0 1.08475e+0 +9.50000e+0 1.11409e+0 +9.60000e+0 1.14053e+0 +9.70000e+0 1.16202e+0 +9.80000e+0 1.18017e+0 +9.90000e+0 1.19236e+0 +1.00000e+1 1.19962e+0 +1.01000e+1 1.20169e+0 +1.02000e+1 1.19914e+0 +1.03000e+1 1.19294e+0 +1.04000e+1 1.18467e+0 +1.05000e+1 1.17460e+0 +1.06000e+1 1.16124e+0 +1.07000e+1 1.15031e+0 +1.08000e+1 1.13482e+0 +1.09000e+1 1.11122e+0 +1.10000e+1 1.09903e+0 +1.11000e+1 1.08409e+0 +1.12000e+1 1.06913e+0 +1.13000e+1 1.05144e+0 +1.14000e+1 1.03694e+0 +1.15000e+1 1.02233e+0 +1.16000e+1 1.00696e+0 +1.17000e+1 9.92727e-1 +1.18000e+1 9.79214e-1 +1.19000e+1 9.68538e-1 +1.20000e+1 9.60193e-1 +1.21000e+1 9.49812e-1 +1.22000e+1 9.41204e-1 +1.23000e+1 9.33168e-1 +1.24000e+1 9.29037e-1 +1.25000e+1 9.24243e-1 +1.26000e+1 9.23099e-1 +1.27000e+1 9.23096e-1 +1.28000e+1 9.24229e-1 +1.29000e+1 9.26455e-1 +1.30000e+1 9.31653e-1 +1.31000e+1 9.35617e-1 +1.32000e+1 9.41629e-1 +1.33000e+1 9.53214e-1 +1.34000e+1 9.67656e-1 +1.35000e+1 9.75437e-1 +1.36000e+1 9.86745e-1 +1.37000e+1 9.98225e-1 +1.38000e+1 1.00970e+0 +1.39000e+1 1.01895e+0 +1.40000e+1 1.02877e+0 \ No newline at end of file diff --git a/examples/mbar/box_relaxed.pdb b/examples/mbar/box_relaxed.pdb new file mode 100644 index 000000000..5122b01fc --- /dev/null +++ b/examples/mbar/box_relaxed.pdb @@ -0,0 +1,607 @@ +HEADER +TITLE Built with Packmol +REMARK Packmol generated pdb file +REMARK Home-Page: http://m3g.iqm.unicamp.br/packmol +REMARK +CRYST1 30.05 30.05 30.05 90.00 90.00 90.00 P 1 1 +HETATM 1 C1 BEN A 1 24.148 20.445 23.381 1.00 0.00 C +HETATM 2 C3 BEN A 1 25.088 21.452 25.364 1.00 0.00 C +HETATM 3 C5 BEN A 1 22.693 21.264 25.125 1.00 0.00 C +HETATM 4 C1 BEN A 2 4.869 26.635 27.351 1.00 0.00 C +HETATM 5 C3 BEN A 2 2.513 26.374 26.890 1.00 0.00 C +HETATM 6 C5 BEN A 2 3.255 28.017 28.498 1.00 0.00 C +HETATM 7 C1 BEN A 3 18.723 9.938 9.174 1.00 0.00 C +HETATM 8 C3 BEN A 3 19.013 8.044 7.705 1.00 0.00 C +HETATM 9 C5 BEN A 3 16.797 8.883 8.172 1.00 0.00 C +HETATM 10 C1 BEN A 4 17.984 7.600 2.626 1.00 0.00 C +HETATM 11 C3 BEN A 4 16.822 5.636 3.414 1.00 0.00 C +HETATM 12 C5 BEN A 4 16.533 6.377 1.134 1.00 0.00 C +HETATM 13 C1 BEN A 5 17.570 5.323 30.003 1.00 0.00 C +HETATM 14 C3 BEN A 5 19.932 4.820 30.001 1.00 0.00 C +HETATM 15 C5 BEN A 5 18.339 3.146 29.299 1.00 0.00 C +HETATM 16 C1 BEN A 6 11.251 3.589 11.059 1.00 0.00 C +HETATM 17 C3 BEN A 6 9.721 5.428 11.388 1.00 0.00 C +HETATM 18 C5 BEN A 6 12.073 5.715 11.855 1.00 0.00 C +HETATM 19 C1 BEN A 7 9.659 22.692 21.411 1.00 0.00 C +HETATM 20 C3 BEN A 7 8.485 20.584 21.496 1.00 0.00 C +HETATM 21 C5 BEN A 7 10.889 20.620 21.265 1.00 0.00 C +HETATM 22 C1 BEN A 8 27.278 13.927 19.581 1.00 0.00 C +HETATM 23 C3 BEN A 8 29.530 13.477 20.328 1.00 0.00 C +HETATM 24 C5 BEN A 8 28.672 15.734 20.367 1.00 0.00 C +HETATM 25 C1 BEN A 9 22.837 10.589 27.153 1.00 0.00 C +HETATM 26 C3 BEN A 9 24.122 11.194 29.105 1.00 0.00 C +HETATM 27 C5 BEN A 9 24.464 9.049 28.051 1.00 0.00 C +HETATM 28 C1 BEN A 10 8.528 29.627 17.543 1.00 0.00 C +HETATM 29 C3 BEN A 10 8.172 28.020 15.777 1.00 0.00 C +HETATM 30 C5 BEN A 10 7.039 27.759 17.894 1.00 0.00 C +HETATM 31 C1 BEN A 11 19.875 6.973 13.839 1.00 0.00 C +HETATM 32 C3 BEN A 11 19.751 8.784 12.247 1.00 0.00 C +HETATM 33 C5 BEN A 11 21.658 7.303 12.246 1.00 0.00 C +HETATM 34 C1 BEN A 12 7.958 29.226 20.865 1.00 0.00 C +HETATM 35 C3 BEN A 12 9.940 29.179 22.243 1.00 0.00 C +HETATM 36 C5 BEN A 12 8.911 27.112 21.534 1.00 0.00 C +HETATM 37 C1 BEN A 13 16.240 27.827 18.591 1.00 0.00 C +HETATM 38 C3 BEN A 13 18.157 28.743 19.739 1.00 0.00 C +HETATM 39 C5 BEN A 13 17.612 26.402 19.975 1.00 0.00 C +HETATM 40 C1 BEN A 14 2.948 7.869 20.826 1.00 0.00 C +HETATM 41 C3 BEN A 14 3.522 9.947 21.913 1.00 0.00 C +HETATM 42 C5 BEN A 14 1.204 9.354 21.586 1.00 0.00 C +HETATM 43 C1 BEN A 15 25.704 24.134 22.005 1.00 0.00 C +HETATM 44 C3 BEN A 15 25.067 26.029 23.360 1.00 0.00 C +HETATM 45 C5 BEN A 15 23.874 23.939 23.567 1.00 0.00 C +HETATM 46 C1 BEN A 16 0.812 18.252 10.232 1.00 0.00 C +HETATM 47 C3 BEN A 16 0.582 16.870 8.265 1.00 0.00 C +HETATM 48 C5 BEN A 16 1.414 15.916 10.322 1.00 0.00 C +HETATM 49 C1 BEN A 17 26.389 13.045 4.179 1.00 0.00 C +HETATM 50 C3 BEN A 17 24.814 11.859 5.573 1.00 0.00 C +HETATM 51 C5 BEN A 17 26.779 10.730 4.740 1.00 0.00 C +HETATM 52 C1 BEN A 18 7.136 6.278 4.342 1.00 0.00 C +HETATM 53 C3 BEN A 18 9.399 5.581 4.812 1.00 0.00 C +HETATM 54 C5 BEN A 18 7.862 6.001 6.627 1.00 0.00 C +HETATM 55 C1 BEN A 19 28.274 28.266 22.125 1.00 0.00 C +HETATM 56 C3 BEN A 19 29.999 28.703 23.757 1.00 0.00 C +HETATM 57 C5 BEN A 19 29.919 29.983 21.711 1.00 0.00 C +HETATM 58 C1 BEN A 20 17.598 6.239 16.695 1.00 0.00 C +HETATM 59 C3 BEN A 20 15.672 6.646 15.298 1.00 0.00 C +HETATM 60 C5 BEN A 20 17.353 8.359 15.566 1.00 0.00 C +HETATM 61 C1 BEN A 21 21.879 26.236 25.198 1.00 0.00 C +HETATM 62 C3 BEN A 21 22.109 24.469 26.827 1.00 0.00 C +HETATM 63 C5 BEN A 21 23.563 26.394 26.920 1.00 0.00 C +HETATM 64 C1 BEN A 22 11.509 21.789 18.241 1.00 0.00 C +HETATM 65 C3 BEN A 22 9.148 21.287 18.169 1.00 0.00 C +HETATM 66 C5 BEN A 22 9.894 23.583 18.218 1.00 0.00 C +HETATM 67 C1 BEN A 23 20.524 0.600 10.775 1.00 0.00 C +HETATM 68 C3 BEN A 23 22.015 2.364 10.071 1.00 0.00 C +HETATM 69 C5 BEN A 23 21.420 0.600 8.533 1.00 0.00 C +HETATM 70 C1 BEN A 24 23.381 28.881 11.610 1.00 0.00 C +HETATM 71 C3 BEN A 24 22.052 28.191 9.717 1.00 0.00 C +HETATM 72 C5 BEN A 24 21.144 28.041 11.949 1.00 0.00 C +HETATM 73 C1 BEN A 25 12.290 5.318 21.654 1.00 0.00 C +HETATM 74 C3 BEN A 25 10.097 5.045 20.681 1.00 0.00 C +HETATM 75 C5 BEN A 25 11.422 6.992 20.147 1.00 0.00 C +HETATM 76 C1 BEN A 26 30.000 14.399 4.497 1.00 0.00 C +HETATM 77 C3 BEN A 26 28.758 16.469 4.454 1.00 0.00 C +HETATM 78 C5 BEN A 26 29.488 15.455 2.387 1.00 0.00 C +HETATM 79 C1 BEN A 27 29.600 16.851 24.027 1.00 0.00 C +HETATM 80 C3 BEN A 27 27.473 16.656 25.153 1.00 0.00 C +HETATM 81 C5 BEN A 27 28.732 14.672 24.596 1.00 0.00 C +HETATM 82 C1 BEN A 28 8.330 10.530 5.762 1.00 0.00 C +HETATM 83 C3 BEN A 28 6.772 12.297 5.234 1.00 0.00 C +HETATM 84 C5 BEN A 28 8.622 11.834 3.752 1.00 0.00 C +HETATM 85 C1 BEN A 29 4.849 12.492 18.746 1.00 0.00 C +HETATM 86 C3 BEN A 29 2.852 13.170 19.921 1.00 0.00 C +HETATM 87 C5 BEN A 29 2.678 11.866 17.896 1.00 0.00 C 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106 C1 BEN A 36 0.600 4.929 4.123 1.00 0.00 C +HETATM 107 C3 BEN A 36 0.780 6.531 2.325 1.00 0.00 C +HETATM 108 C5 BEN A 36 2.592 4.995 2.760 1.00 0.00 C +HETATM 109 C1 BEN A 37 14.754 28.711 26.368 1.00 0.00 C +HETATM 110 C3 BEN A 37 15.860 30.000 24.652 1.00 0.00 C +HETATM 111 C5 BEN A 37 15.416 27.652 24.302 1.00 0.00 C +HETATM 112 C1 BEN A 38 29.592 11.484 26.286 1.00 0.00 C +HETATM 113 C3 BEN A 38 29.520 13.120 28.061 1.00 0.00 C +HETATM 114 C5 BEN A 38 27.512 12.580 26.833 1.00 0.00 C +HETATM 115 C1 BEN A 39 1.247 5.969 13.377 1.00 0.00 C +HETATM 116 C3 BEN A 39 1.688 8.113 12.357 1.00 0.00 C +HETATM 117 C5 BEN A 39 3.512 6.605 12.836 1.00 0.00 C +HETATM 118 C1 BEN A 40 15.508 26.266 9.683 1.00 0.00 C +HETATM 119 C3 BEN A 40 13.668 26.171 11.244 1.00 0.00 C +HETATM 120 C5 BEN A 40 15.357 24.445 11.261 1.00 0.00 C +HETATM 121 C1 BEN A 41 17.331 21.393 19.947 1.00 0.00 C +HETATM 122 C3 BEN A 41 19.187 21.359 18.404 1.00 0.00 C +HETATM 123 C5 BEN A 41 17.982 19.323 18.890 1.00 0.00 C +HETATM 124 C1 BEN A 42 3.361 5.282 17.050 1.00 0.00 C +HETATM 125 C3 BEN A 42 4.768 4.410 15.292 1.00 0.00 C +HETATM 126 C5 BEN A 42 2.625 3.392 15.742 1.00 0.00 C +HETATM 127 C1 BEN A 43 8.010 5.057 15.838 1.00 0.00 C +HETATM 128 C3 BEN A 43 9.103 3.580 17.404 1.00 0.00 C +HETATM 129 C5 BEN A 43 9.585 5.947 17.436 1.00 0.00 C +HETATM 130 C1 BEN A 44 21.415 22.505 20.595 1.00 0.00 C +HETATM 131 C3 BEN A 44 21.873 24.611 19.506 1.00 0.00 C +HETATM 132 C5 BEN A 44 20.890 24.579 21.712 1.00 0.00 C +HETATM 133 C1 BEN A 45 21.978 25.813 15.341 1.00 0.00 C +HETATM 134 C3 BEN A 45 20.510 27.723 15.172 1.00 0.00 C +HETATM 135 C5 BEN A 45 20.153 26.074 16.900 1.00 0.00 C +HETATM 136 C1 BEN A 46 17.990 21.529 28.654 1.00 0.00 C +HETATM 137 C3 BEN A 46 19.626 23.273 28.992 1.00 0.00 C +HETATM 138 C5 BEN A 46 19.037 22.586 26.753 1.00 0.00 C +HETATM 139 C1 BEN A 47 17.014 2.643 7.846 1.00 0.00 C +HETATM 140 C3 BEN A 47 17.887 0.600 8.790 1.00 0.00 C +HETATM 141 C5 BEN A 47 15.896 1.604 9.716 1.00 0.00 C +HETATM 142 C1 BEN A 48 29.279 9.080 12.126 1.00 0.00 C +HETATM 143 C3 BEN A 48 29.170 10.110 14.307 1.00 0.00 C +HETATM 144 C5 BEN A 48 30.000 11.366 12.419 1.00 0.00 C +HETATM 145 C1 BEN A 49 2.724 19.194 7.318 1.00 0.00 C +HETATM 146 C3 BEN A 49 3.574 18.224 5.277 1.00 0.00 C +HETATM 147 C5 BEN A 49 3.750 17.009 7.357 1.00 0.00 C +HETATM 148 C1 BEN A 50 5.034 21.105 5.945 1.00 0.00 C +HETATM 149 C3 BEN A 50 3.267 21.367 4.320 1.00 0.00 C +HETATM 150 C5 BEN A 50 4.978 23.058 4.527 1.00 0.00 C +HETATM 151 C1 BEN A 51 11.172 16.114 11.197 1.00 0.00 C +HETATM 152 C3 BEN A 51 12.506 16.105 9.184 1.00 0.00 C +HETATM 153 C5 BEN A 51 12.853 17.813 10.855 1.00 0.00 C +HETATM 154 C1 BEN A 52 8.471 0.948 13.454 1.00 0.00 C +HETATM 155 C3 BEN A 52 8.964 0.672 15.801 1.00 0.00 C +HETATM 156 C5 BEN A 52 6.822 1.548 15.111 1.00 0.00 C +HETATM 157 C1 BEN A 53 10.411 21.049 6.167 1.00 0.00 C +HETATM 158 C3 BEN A 53 10.578 19.969 4.015 1.00 0.00 C +HETATM 159 C5 BEN A 53 10.478 18.640 6.029 1.00 0.00 C +HETATM 160 C1 BEN A 54 12.667 28.038 19.670 1.00 0.00 C +HETATM 161 C3 BEN A 54 13.988 29.246 21.290 1.00 0.00 C +HETATM 162 C5 BEN A 54 14.043 26.832 21.245 1.00 0.00 C +HETATM 163 C1 BEN A 55 12.353 2.849 14.706 1.00 0.00 C +HETATM 164 C3 BEN A 55 11.768 1.049 13.207 1.00 0.00 C +HETATM 165 C5 BEN A 55 13.091 0.600 15.177 1.00 0.00 C +HETATM 166 C1 BEN A 56 21.291 17.031 25.755 1.00 0.00 C +HETATM 167 C3 BEN A 56 22.400 15.823 27.527 1.00 0.00 C +HETATM 168 C5 BEN A 56 23.297 17.928 26.754 1.00 0.00 C +HETATM 169 C1 BEN A 57 19.011 30.000 10.366 1.00 0.00 C +HETATM 170 C3 BEN A 57 17.928 29.991 12.524 1.00 0.00 C +HETATM 171 C5 BEN A 57 16.601 30.000 10.506 1.00 0.00 C +HETATM 172 C1 BEN A 58 12.697 10.687 18.061 1.00 0.00 C +HETATM 173 C3 BEN A 58 14.169 11.362 16.270 1.00 0.00 C +HETATM 174 C5 BEN A 58 13.931 9.023 16.821 1.00 0.00 C +HETATM 175 C1 BEN A 59 16.131 23.467 23.003 1.00 0.00 C +HETATM 176 C3 BEN A 59 13.897 22.599 22.709 1.00 0.00 C +HETATM 177 C5 BEN A 59 15.006 22.386 24.844 1.00 0.00 C +HETATM 178 C1 BEN A 60 21.137 18.937 16.418 1.00 0.00 C +HETATM 179 C3 BEN A 60 21.249 18.607 18.807 1.00 0.00 C +HETATM 180 C5 BEN A 60 21.659 16.756 17.311 1.00 0.00 C +HETATM 181 C1 BEN A 61 28.576 19.874 12.985 1.00 0.00 C +HETATM 182 C3 BEN A 61 26.869 20.448 11.377 1.00 0.00 C +HETATM 183 C5 BEN A 61 28.995 21.591 11.340 1.00 0.00 C +HETATM 184 C1 BEN A 62 30.000 19.399 9.087 1.00 0.00 C +HETATM 185 C3 BEN A 62 30.000 17.515 10.598 1.00 0.00 C +HETATM 186 C5 BEN A 62 28.188 17.804 9.027 1.00 0.00 C +HETATM 187 C1 BEN A 63 9.588 26.733 6.606 1.00 0.00 C +HETATM 188 C3 BEN A 63 11.455 27.733 5.447 1.00 0.00 C +HETATM 189 C5 BEN A 63 9.307 27.563 4.357 1.00 0.00 C +HETATM 190 C1 BEN A 64 2.584 4.572 21.893 1.00 0.00 C +HETATM 191 C3 BEN A 64 0.600 3.713 22.968 1.00 0.00 C +HETATM 192 C5 BEN A 64 2.678 3.842 24.192 1.00 0.00 C +HETATM 193 C1 BEN A 65 4.824 30.000 16.412 1.00 0.00 C +HETATM 194 C3 BEN A 65 3.046 29.788 18.032 1.00 0.00 C 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0.00 C +HETATM 213 C5 BEN A 71 7.520 15.338 20.338 1.00 0.00 C +HETATM 214 C1 BEN A 72 20.961 5.856 24.996 1.00 0.00 C +HETATM 215 C3 BEN A 72 22.493 6.853 26.574 1.00 0.00 C +HETATM 216 C5 BEN A 72 20.123 7.278 26.758 1.00 0.00 C +HETATM 217 C1 BEN A 73 5.231 22.622 30.002 1.00 0.00 C +HETATM 218 C3 BEN A 73 2.879 22.074 30.002 1.00 0.00 C +HETATM 219 C5 BEN A 73 3.728 23.758 28.492 1.00 0.00 C +HETATM 220 C1 BEN A 74 15.407 14.189 26.926 1.00 0.00 C +HETATM 221 C3 BEN A 74 14.613 15.723 25.239 1.00 0.00 C +HETATM 222 C5 BEN A 74 16.882 15.889 26.051 1.00 0.00 C +HETATM 223 C1 BEN A 75 21.574 11.782 16.293 1.00 0.00 C +HETATM 224 C3 BEN A 75 21.545 10.882 14.053 1.00 0.00 C +HETATM 225 C5 BEN A 75 20.329 9.769 15.818 1.00 0.00 C +HETATM 226 C1 BEN A 76 18.888 4.249 5.581 1.00 0.00 C +HETATM 227 C3 BEN A 76 20.526 5.176 7.092 1.00 0.00 C +HETATM 228 C5 BEN A 76 20.191 6.169 4.916 1.00 0.00 C +HETATM 229 C1 BEN A 77 17.223 8.529 21.107 1.00 0.00 C +HETATM 230 C3 BEN A 77 16.280 10.107 19.541 1.00 0.00 C +HETATM 231 C5 BEN A 77 16.006 7.735 19.179 1.00 0.00 C +HETATM 232 C1 BEN A 78 4.302 14.912 4.839 1.00 0.00 C +HETATM 233 C3 BEN A 78 2.925 12.962 5.205 1.00 0.00 C +HETATM 234 C5 BEN A 78 1.896 15.114 4.829 1.00 0.00 C +HETATM 235 C1 BEN A 79 10.079 8.039 13.374 1.00 0.00 C +HETATM 236 C3 BEN A 79 8.948 9.358 15.051 1.00 0.00 C +HETATM 237 C5 BEN A 79 11.339 9.552 14.770 1.00 0.00 C +HETATM 238 C1 BEN A 80 6.652 9.138 12.120 1.00 0.00 C +HETATM 239 C3 BEN A 80 6.390 11.004 13.630 1.00 0.00 C +HETATM 240 C5 BEN A 80 4.443 9.911 12.710 1.00 0.00 C +HETATM 241 C1 BEN A 81 12.483 21.846 28.850 1.00 0.00 C +HETATM 242 C3 BEN A 81 13.935 19.974 29.316 1.00 0.00 C +HETATM 243 C5 BEN A 81 14.826 22.218 29.292 1.00 0.00 C +HETATM 244 C1 BEN A 82 29.695 5.717 16.509 1.00 0.00 C +HETATM 245 C3 BEN A 82 27.533 4.920 17.229 1.00 0.00 C +HETATM 246 C5 BEN A 82 29.531 4.202 18.381 1.00 0.00 C +HETATM 247 C1 BEN A 83 10.805 12.360 26.313 1.00 0.00 C +HETATM 248 C3 BEN A 83 9.445 13.999 25.176 1.00 0.00 C +HETATM 249 C5 BEN A 83 11.751 13.685 24.530 1.00 0.00 C +HETATM 250 C1 BEN A 84 14.131 10.923 26.703 1.00 0.00 C +HETATM 251 C3 BEN A 84 16.246 9.780 26.480 1.00 0.00 C +HETATM 252 C5 BEN A 84 15.659 11.548 24.942 1.00 0.00 C +HETATM 253 C1 BEN A 85 24.305 10.196 12.381 1.00 0.00 C +HETATM 254 C3 BEN A 85 24.875 11.135 14.531 1.00 0.00 C +HETATM 255 C5 BEN A 85 25.630 12.210 12.505 1.00 0.00 C +HETATM 256 C1 BEN A 86 3.668 16.512 1.416 1.00 0.00 C +HETATM 257 C3 BEN A 86 3.178 14.183 1.823 1.00 0.00 C +HETATM 258 C5 BEN A 86 1.609 15.552 0.600 1.00 0.00 C +HETATM 259 C1 BEN A 87 18.605 23.358 15.843 1.00 0.00 C +HETATM 260 C3 BEN A 87 17.084 24.864 16.960 1.00 0.00 C +HETATM 261 C5 BEN A 87 16.226 22.958 15.750 1.00 0.00 C +HETATM 262 C1 BEN A 88 16.063 15.153 30.000 1.00 0.00 C +HETATM 263 C3 BEN A 88 15.924 12.743 30.001 1.00 0.00 C +HETATM 264 C5 BEN A 88 18.081 13.829 29.972 1.00 0.00 C +HETATM 265 C1 BEN A 89 10.294 12.611 13.843 1.00 0.00 C +HETATM 266 C3 BEN A 89 10.825 12.847 11.499 1.00 0.00 C +HETATM 267 C5 BEN A 89 9.381 11.057 12.237 1.00 0.00 C +HETATM 268 C1 BEN A 90 4.733 25.507 6.722 1.00 0.00 C +HETATM 269 C3 BEN A 90 4.535 26.323 4.458 1.00 0.00 C +HETATM 270 C5 BEN A 90 6.704 25.747 5.350 1.00 0.00 C +HETATM 271 C1 BEN A 91 17.229 3.703 19.954 1.00 0.00 C +HETATM 272 C3 BEN A 91 16.142 1.668 20.666 1.00 0.00 C +HETATM 273 C5 BEN A 91 18.525 1.929 20.955 1.00 0.00 C +HETATM 274 C1 BEN A 92 6.334 13.251 1.580 1.00 0.00 C +HETATM 275 C3 BEN A 92 7.360 14.905 3.008 1.00 0.00 C +HETATM 276 C5 BEN A 92 7.360 15.211 0.613 1.00 0.00 C +HETATM 277 C1 BEN A 93 12.524 20.222 24.625 1.00 0.00 C +HETATM 278 C3 BEN A 93 14.491 19.049 23.860 1.00 0.00 C +HETATM 279 C5 BEN A 93 13.727 18.773 26.135 1.00 0.00 C +HETATM 280 C1 BEN A 94 0.636 14.357 17.094 1.00 0.00 C +HETATM 281 C3 BEN A 94 0.847 16.003 15.340 1.00 0.00 C +HETATM 282 C5 BEN A 94 2.493 14.249 15.554 1.00 0.00 C +HETATM 283 C1 BEN A 95 29.278 10.454 29.989 1.00 0.00 C 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1.00 0.00 C +HETATM 302 C3 BEN A 101 10.128 8.515 10.089 1.00 0.00 C +HETATM 303 C5 BEN A 101 10.288 10.268 8.436 1.00 0.00 C +HETATM 304 C1 BEN A 102 7.684 20.274 7.855 1.00 0.00 C +HETATM 305 C3 BEN A 102 5.660 19.371 8.814 1.00 0.00 C +HETATM 306 C5 BEN A 102 6.835 18.145 7.097 1.00 0.00 C +HETATM 307 C1 BEN A 103 6.184 21.307 26.038 1.00 0.00 C +HETATM 308 C3 BEN A 103 4.479 20.533 27.562 1.00 0.00 C +HETATM 309 C5 BEN A 103 6.809 20.373 28.175 1.00 0.00 C +HETATM 310 C1 BEN A 104 4.985 19.935 23.020 1.00 0.00 C +HETATM 311 C3 BEN A 104 4.947 22.245 22.319 1.00 0.00 C +HETATM 312 C5 BEN A 104 4.888 20.481 20.671 1.00 0.00 C +HETATM 313 C1 BEN A 105 13.046 25.672 7.465 1.00 0.00 C +HETATM 314 C3 BEN A 105 12.182 27.583 8.661 1.00 0.00 C +HETATM 315 C5 BEN A 105 11.283 25.383 9.088 1.00 0.00 C +HETATM 316 C1 BEN A 106 14.853 22.372 0.599 1.00 0.00 C +HETATM 317 C3 BEN A 106 14.818 23.878 2.486 1.00 0.00 C +HETATM 318 C5 BEN A 106 13.360 24.269 0.601 1.00 0.00 C +HETATM 319 C1 BEN A 107 20.270 6.229 18.869 1.00 0.00 C +HETATM 320 C3 BEN A 107 20.097 5.235 21.062 1.00 0.00 C +HETATM 321 C5 BEN A 107 21.811 6.875 20.610 1.00 0.00 C +HETATM 322 C1 BEN A 108 26.741 24.542 17.937 1.00 0.00 C +HETATM 323 C3 BEN A 108 26.625 25.797 15.877 1.00 0.00 C +HETATM 324 C5 BEN A 108 25.404 23.725 16.100 1.00 0.00 C +HETATM 325 C1 BEN A 109 6.482 26.595 9.845 1.00 0.00 C +HETATM 326 C3 BEN A 109 7.735 27.536 11.682 1.00 0.00 C +HETATM 327 C5 BEN A 109 5.878 28.756 10.736 1.00 0.00 C +HETATM 328 C1 BEN A 110 28.593 12.991 7.129 1.00 0.00 C +HETATM 329 C3 BEN A 110 29.999 12.893 9.089 1.00 0.00 C +HETATM 330 C5 BEN A 110 29.601 15.007 7.992 1.00 0.00 C +HETATM 331 C1 BEN A 111 24.276 28.997 24.563 1.00 0.00 C +HETATM 332 C3 BEN A 111 26.454 29.997 24.266 1.00 0.00 C +HETATM 333 C5 BEN A 111 24.865 29.998 22.447 1.00 0.00 C +HETATM 334 C1 BEN A 112 16.307 13.918 5.640 1.00 0.00 C +HETATM 335 C3 BEN A 112 17.707 12.708 7.191 1.00 0.00 C +HETATM 336 C5 BEN A 112 17.671 15.122 7.226 1.00 0.00 C +HETATM 337 C1 BEN A 113 15.953 22.892 7.466 1.00 0.00 C +HETATM 338 C3 BEN A 113 14.357 23.225 5.686 1.00 0.00 C +HETATM 339 C5 BEN A 113 15.988 24.936 6.182 1.00 0.00 C +HETATM 340 C1 BEN A 114 8.042 14.821 14.824 1.00 0.00 C +HETATM 341 C3 BEN A 114 5.698 14.255 14.711 1.00 0.00 C +HETATM 342 C5 BEN A 114 6.745 14.640 16.852 1.00 0.00 C +HETATM 343 C1 BEN A 115 20.102 27.794 1.773 1.00 0.00 C +HETATM 344 C3 BEN A 115 20.246 27.663 4.179 1.00 0.00 C +HETATM 345 C5 BEN A 115 21.466 26.093 2.809 1.00 0.00 C +HETATM 346 C1 BEN A 116 26.648 24.394 30.000 1.00 0.00 C +HETATM 347 C3 BEN A 116 26.936 22.488 28.545 1.00 0.00 C +HETATM 348 C5 BEN A 116 24.906 23.792 28.442 1.00 0.00 C +HETATM 349 C1 BEN A 117 20.804 1.888 3.320 1.00 0.00 C +HETATM 350 C3 BEN A 117 22.180 0.600 4.830 1.00 0.00 C +HETATM 351 C5 BEN A 117 21.998 2.992 5.104 1.00 0.00 C +HETATM 352 C1 BEN A 118 22.726 1.439 27.980 1.00 0.00 C +HETATM 353 C3 BEN A 118 23.182 3.767 28.427 1.00 0.00 C +HETATM 354 C5 BEN A 118 21.179 3.136 27.235 1.00 0.00 C +HETATM 355 C1 BEN A 119 17.569 1.376 4.624 1.00 0.00 C +HETATM 356 C3 BEN A 119 15.741 0.953 3.104 1.00 0.00 C +HETATM 357 C5 BEN A 119 15.444 0.611 5.476 1.00 0.00 C +HETATM 358 C1 BEN A 120 25.680 17.300 6.895 1.00 0.00 C +HETATM 359 C3 BEN A 120 24.665 15.371 5.857 1.00 0.00 C +HETATM 360 C5 BEN A 120 24.662 17.499 4.716 1.00 0.00 C +HETATM 361 C1 BEN A 121 27.272 7.959 9.260 1.00 0.00 C +HETATM 362 C3 BEN A 121 27.348 10.221 8.420 1.00 0.00 C +HETATM 363 C5 BEN A 121 28.317 8.421 7.134 1.00 0.00 C +HETATM 364 C1 BEN A 122 20.146 11.194 21.235 1.00 0.00 C +HETATM 365 C3 BEN A 122 21.812 11.039 19.494 1.00 0.00 C +HETATM 366 C5 BEN A 122 20.006 9.438 19.583 1.00 0.00 C +HETATM 367 C1 BEN A 123 3.551 8.728 0.809 1.00 0.00 C +HETATM 368 C3 BEN A 123 5.686 8.375 1.880 1.00 0.00 C +HETATM 369 C5 BEN A 123 4.093 9.916 2.839 1.00 0.00 C +HETATM 370 C1 BEN A 124 6.935 27.734 2.025 1.00 0.00 C +HETATM 371 C3 BEN A 124 6.800 29.806 3.257 1.00 0.00 C 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130 8.327 19.184 11.035 1.00 0.00 C +HETATM 390 C5 BEN A 130 8.775 21.533 10.702 1.00 0.00 C +HETATM 391 C1 BEN A 131 27.783 24.369 24.760 1.00 0.00 C +HETATM 392 C3 BEN A 131 29.303 25.422 26.312 1.00 0.00 C +HETATM 393 C5 BEN A 131 26.962 26.013 26.325 1.00 0.00 C +HETATM 394 C1 BEN A 132 3.766 28.350 24.564 1.00 0.00 C +HETATM 395 C3 BEN A 132 4.741 29.857 22.948 1.00 0.00 C +HETATM 396 C5 BEN A 132 5.746 27.697 23.346 1.00 0.00 C +HETATM 397 C1 BEN A 133 1.488 26.285 21.661 1.00 0.00 C +HETATM 398 C3 BEN A 133 1.839 28.598 21.063 1.00 0.00 C +HETATM 399 C5 BEN A 133 2.782 26.842 19.701 1.00 0.00 C +HETATM 400 C1 BEN A 134 21.531 1.073 22.467 1.00 0.00 C +HETATM 401 C3 BEN A 134 20.044 1.265 24.360 1.00 0.00 C +HETATM 402 C5 BEN A 134 22.436 1.253 24.698 1.00 0.00 C +HETATM 403 C1 BEN A 135 2.437 3.379 11.663 1.00 0.00 C +HETATM 404 C3 BEN A 135 2.460 5.153 10.026 1.00 0.00 C +HETATM 405 C5 BEN A 135 4.263 3.548 10.094 1.00 0.00 C +HETATM 406 C1 BEN A 136 10.419 17.837 1.485 1.00 0.00 C +HETATM 407 C3 BEN A 136 12.190 16.227 1.803 1.00 0.00 C +HETATM 408 C5 BEN A 136 10.433 16.432 3.447 1.00 0.00 C +HETATM 409 C1 BEN A 137 13.942 9.115 21.653 1.00 0.00 C +HETATM 410 C3 BEN A 137 14.635 8.479 23.877 1.00 0.00 C +HETATM 411 C5 BEN A 137 12.306 8.927 23.419 1.00 0.00 C +HETATM 412 C1 BEN A 138 22.272 20.852 28.372 1.00 0.00 C +HETATM 413 C3 BEN A 138 20.881 19.737 30.000 1.00 0.00 C +HETATM 414 C5 BEN A 138 23.245 19.256 29.899 1.00 0.00 C +HETATM 415 C1 BEN A 139 8.030 8.109 20.978 1.00 0.00 C +HETATM 416 C3 BEN A 139 6.813 10.073 21.679 1.00 0.00 C +HETATM 417 C5 BEN A 139 9.205 9.961 21.986 1.00 0.00 C +HETATM 418 C1 BEN A 140 13.350 25.360 25.611 1.00 0.00 C +HETATM 419 C3 BEN A 140 11.339 25.327 24.275 1.00 0.00 C +HETATM 420 C5 BEN A 140 11.228 24.843 26.639 1.00 0.00 C +HETATM 421 C1 BEN A 141 9.769 11.694 19.202 1.00 0.00 C +HETATM 422 C3 BEN A 141 8.049 11.392 17.535 1.00 0.00 C +HETATM 423 C5 BEN A 141 9.888 12.900 17.114 1.00 0.00 C +HETATM 424 C1 BEN A 142 24.379 17.110 23.422 1.00 0.00 C +HETATM 425 C3 BEN A 142 23.330 16.873 21.261 1.00 0.00 C +HETATM 426 C5 BEN A 142 25.209 15.475 21.851 1.00 0.00 C +HETATM 427 C1 BEN A 143 15.474 4.649 23.007 1.00 0.00 C +HETATM 428 C3 BEN A 143 17.702 3.944 23.617 1.00 0.00 C +HETATM 429 C5 BEN A 143 17.121 6.288 23.662 1.00 0.00 C +HETATM 430 C1 BEN A 144 13.754 14.931 16.942 1.00 0.00 C +HETATM 431 C3 BEN A 144 12.605 13.904 18.801 1.00 0.00 C +HETATM 432 C5 BEN A 144 14.821 14.816 19.104 1.00 0.00 C +HETATM 433 C1 BEN A 145 2.873 16.109 23.966 1.00 0.00 C +HETATM 434 C3 BEN A 145 4.825 17.052 25.029 1.00 0.00 C +HETATM 435 C5 BEN A 145 2.684 18.146 25.247 1.00 0.00 C +HETATM 436 C1 BEN A 146 5.535 24.064 11.968 1.00 0.00 C +HETATM 437 C3 BEN A 146 4.562 21.955 11.306 1.00 0.00 C +HETATM 438 C5 BEN A 146 5.423 23.467 9.631 1.00 0.00 C +HETATM 439 C1 BEN A 147 26.559 13.591 9.656 1.00 0.00 C +HETATM 440 C3 BEN A 147 25.712 15.832 9.956 1.00 0.00 C +HETATM 441 C5 BEN A 147 27.331 14.934 11.507 1.00 0.00 C +HETATM 442 C1 BEN A 148 12.767 30.043 3.494 1.00 0.00 C +HETATM 443 C3 BEN A 148 12.265 28.114 2.132 1.00 0.00 C +HETATM 444 C5 BEN A 148 10.791 30.026 2.107 1.00 0.00 C +HETATM 445 C1 BEN A 149 6.228 5.185 19.150 1.00 0.00 C +HETATM 446 C3 BEN A 149 6.290 3.137 20.426 1.00 0.00 C +HETATM 447 C5 BEN A 149 6.225 5.267 21.562 1.00 0.00 C +HETATM 448 C1 BEN A 150 27.888 1.583 10.933 1.00 0.00 C +HETATM 449 C3 BEN A 150 27.470 3.855 10.230 1.00 0.00 C +HETATM 450 C5 BEN A 150 29.525 2.753 9.600 1.00 0.00 C +HETATM 451 C1 BEN A 151 14.809 18.693 7.931 1.00 0.00 C +HETATM 452 C3 BEN A 151 16.787 18.675 6.546 1.00 0.00 C +HETATM 453 C5 BEN A 151 14.945 17.197 6.041 1.00 0.00 C +HETATM 454 C1 BEN A 152 13.800 6.594 9.166 1.00 0.00 C +HETATM 455 C3 BEN A 152 12.071 5.341 8.039 1.00 0.00 C +HETATM 456 C5 BEN A 152 12.255 7.724 7.694 1.00 0.00 C +HETATM 457 C1 BEN A 153 14.036 20.344 3.067 1.00 0.00 C +HETATM 458 C3 BEN A 153 16.150 21.007 4.028 1.00 0.00 C +HETATM 459 C5 BEN A 153 16.076 19.270 2.351 1.00 0.00 C +HETATM 460 C1 BEN A 154 5.488 21.951 0.594 1.00 0.00 C +HETATM 461 C3 BEN A 154 5.750 20.364 2.395 1.00 0.00 C +HETATM 462 C5 BEN A 154 7.222 22.273 2.241 1.00 0.00 C +HETATM 463 C1 BEN A 155 0.929 12.558 26.795 1.00 0.00 C +HETATM 464 C3 BEN A 155 0.916 12.041 24.437 1.00 0.00 C +HETATM 465 C5 BEN A 155 2.996 12.559 25.548 1.00 0.00 C +HETATM 466 C1 BEN A 156 16.614 18.751 14.571 1.00 0.00 C +HETATM 467 C3 BEN A 156 16.271 16.361 14.576 1.00 0.00 C +HETATM 468 C5 BEN A 156 18.345 17.286 15.398 1.00 0.00 C +HETATM 469 C1 BEN A 157 28.754 7.231 19.919 1.00 0.00 C +HETATM 470 C3 BEN A 157 26.796 7.817 18.634 1.00 0.00 C +HETATM 471 C5 BEN A 157 28.728 9.266 18.621 1.00 0.00 C +HETATM 472 C1 BEN A 158 11.810 1.813 27.939 1.00 0.00 C +HETATM 473 C3 BEN A 158 12.542 1.356 25.684 1.00 0.00 C +HETATM 474 C5 BEN A 158 10.500 2.588 26.065 1.00 0.00 C +HETATM 475 C1 BEN A 159 11.451 29.998 11.317 1.00 0.00 C +HETATM 476 C3 BEN A 159 11.151 27.910 12.492 1.00 0.00 C +HETATM 477 C5 BEN A 159 12.913 29.426 13.150 1.00 0.00 C +HETATM 478 C1 BEN A 160 22.890 8.234 5.892 1.00 0.00 C +HETATM 479 C3 BEN A 160 23.963 6.663 7.378 1.00 0.00 C +HETATM 480 C5 BEN A 160 24.377 9.030 7.619 1.00 0.00 C +HETATM 481 C1 BEN A 161 25.845 6.129 2.136 1.00 0.00 C +HETATM 482 C3 BEN A 161 23.972 7.315 1.180 1.00 0.00 C +HETATM 483 C5 BEN A 161 26.122 8.399 1.363 1.00 0.00 C +HETATM 484 C1 BEN A 162 19.145 5.051 10.277 1.00 0.00 C +HETATM 485 C3 BEN A 162 17.569 6.353 11.561 1.00 0.00 C +HETATM 486 C5 BEN A 162 17.036 5.699 9.298 1.00 0.00 C +HETATM 487 C1 BEN A 163 23.316 24.346 12.194 1.00 0.00 C +HETATM 488 C3 BEN A 163 23.608 22.051 11.503 1.00 0.00 C +HETATM 489 C5 BEN A 163 22.218 22.572 13.408 1.00 0.00 C +HETATM 490 C1 BEN A 164 4.825 7.738 26.139 1.00 0.00 C +HETATM 491 C3 BEN A 164 5.253 5.849 24.697 1.00 0.00 C +HETATM 492 C5 BEN A 164 3.191 7.089 24.486 1.00 0.00 C +HETATM 493 C1 BEN A 165 3.620 29.249 13.074 1.00 0.00 C +HETATM 494 C3 BEN A 165 2.705 27.159 12.285 1.00 0.00 C +HETATM 495 C5 BEN A 165 4.825 27.190 13.441 1.00 0.00 C +HETATM 496 C1 BEN A 166 20.369 13.120 4.944 1.00 0.00 C +HETATM 497 C3 BEN A 166 21.080 13.915 2.778 1.00 0.00 C +HETATM 498 C5 BEN A 166 18.781 13.266 3.132 1.00 0.00 C +HETATM 499 C1 BEN A 167 18.805 20.714 9.072 1.00 0.00 C +HETATM 500 C3 BEN A 167 19.005 21.770 6.910 1.00 0.00 C +HETATM 501 C5 BEN A 167 18.912 23.120 8.910 1.00 0.00 C +HETATM 502 C1 BEN A 168 24.138 21.035 19.448 1.00 0.00 C +HETATM 503 C3 BEN A 168 23.082 21.779 17.408 1.00 0.00 C +HETATM 504 C5 BEN A 168 24.989 20.300 17.312 1.00 0.00 C +HETATM 505 C1 BEN A 169 14.446 19.723 19.911 1.00 0.00 C +HETATM 506 C3 BEN A 169 13.082 18.752 18.172 1.00 0.00 C +HETATM 507 C5 BEN A 169 14.758 20.400 17.615 1.00 0.00 C +HETATM 508 C1 BEN A 170 5.523 8.724 18.255 1.00 0.00 C +HETATM 509 C3 BEN A 170 5.740 7.420 16.235 1.00 0.00 C +HETATM 510 C5 BEN A 170 4.079 9.167 16.372 1.00 0.00 C +HETATM 511 C1 BEN A 171 7.001 2.400 26.082 1.00 0.00 C 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25.079 1.635 1.00 0.00 C +HETATM 530 C3 BEN A 177 16.919 27.068 2.697 1.00 0.00 C +HETATM 531 C5 BEN A 177 15.988 26.318 0.599 1.00 0.00 C +HETATM 532 C1 BEN A 178 7.235 14.111 9.571 1.00 0.00 C +HETATM 533 C3 BEN A 178 6.834 15.734 11.313 1.00 0.00 C +HETATM 534 C5 BEN A 178 8.248 16.298 9.437 1.00 0.00 C +HETATM 535 C1 BEN A 179 14.064 10.333 11.575 1.00 0.00 C +HETATM 536 C3 BEN A 179 15.185 8.419 12.530 1.00 0.00 C +HETATM 537 C5 BEN A 179 16.475 10.225 11.578 1.00 0.00 C +HETATM 538 C1 BEN A 180 20.060 19.989 23.597 1.00 0.00 C +HETATM 539 C3 BEN A 180 17.716 20.444 23.955 1.00 0.00 C +HETATM 540 C5 BEN A 180 19.239 22.255 23.470 1.00 0.00 C +HETATM 541 C1 BEN A 181 26.336 3.055 24.976 1.00 0.00 C +HETATM 542 C3 BEN A 181 27.687 4.160 26.645 1.00 0.00 C +HETATM 543 C5 BEN A 181 28.597 2.313 25.384 1.00 0.00 C +HETATM 544 C1 BEN A 182 25.568 27.192 19.516 1.00 0.00 C +HETATM 545 C3 BEN A 182 27.887 27.482 18.910 1.00 0.00 C +HETATM 546 C5 BEN A 182 26.539 29.402 19.483 1.00 0.00 C +HETATM 547 C1 BEN A 183 13.249 20.932 11.858 1.00 0.00 C +HETATM 548 C3 BEN A 183 11.890 22.619 10.791 1.00 0.00 C +HETATM 549 C5 BEN A 183 13.610 21.480 9.535 1.00 0.00 C +HETATM 550 C1 BEN A 184 24.801 11.976 21.999 1.00 0.00 C +HETATM 551 C3 BEN A 184 25.748 10.258 20.592 1.00 0.00 C +HETATM 552 C5 BEN A 184 23.747 9.809 21.866 1.00 0.00 C +HETATM 553 C1 BEN A 185 8.956 24.250 12.564 1.00 0.00 C +HETATM 554 C3 BEN A 185 7.660 24.343 14.599 1.00 0.00 C +HETATM 555 C5 BEN A 185 9.798 25.459 14.476 1.00 0.00 C +HETATM 556 C1 BEN A 186 7.440 6.713 30.000 1.00 0.00 C +HETATM 557 C3 BEN A 186 7.098 8.521 28.436 1.00 0.00 C +HETATM 558 C5 BEN A 186 9.313 8.054 29.278 1.00 0.00 C +HETATM 559 C1 BEN A 187 21.671 29.929 27.724 1.00 0.00 C +HETATM 560 C3 BEN A 187 23.818 30.000 28.828 1.00 0.00 C +HETATM 561 C5 BEN A 187 22.096 28.507 29.628 1.00 0.00 C +HETATM 562 C1 BEN A 188 16.638 10.466 4.117 1.00 0.00 C +HETATM 563 C3 BEN A 188 15.062 9.572 2.521 1.00 0.00 C +HETATM 564 C5 BEN A 188 15.552 11.936 2.540 1.00 0.00 C +HETATM 565 C1 BEN A 189 28.135 1.475 14.937 1.00 0.00 C +HETATM 566 C3 BEN A 189 26.143 2.774 14.518 1.00 0.00 C +HETATM 567 C5 BEN A 189 28.309 3.651 13.907 1.00 0.00 C +HETATM 568 C1 BEN A 190 27.203 1.451 7.649 1.00 0.00 C +HETATM 569 C3 BEN A 190 25.024 2.489 7.699 1.00 0.00 C +HETATM 570 C5 BEN A 190 26.417 2.699 5.738 1.00 0.00 C +HETATM 571 C1 BEN A 191 16.110 16.688 22.155 1.00 0.00 C +HETATM 572 C3 BEN A 191 18.125 15.663 23.003 1.00 0.00 C +HETATM 573 C5 BEN A 191 18.099 16.627 20.789 1.00 0.00 C +HETATM 574 C1 BEN A 192 4.908 9.466 7.294 1.00 0.00 C +HETATM 575 C3 BEN A 192 2.995 9.015 8.697 1.00 0.00 C +HETATM 576 C5 BEN A 192 2.732 9.139 6.300 1.00 0.00 C +HETATM 577 C1 BEN A 193 21.358 27.917 22.060 1.00 0.00 C +HETATM 578 C3 BEN A 193 21.415 30.001 23.278 1.00 0.00 C +HETATM 579 C5 BEN A 193 20.977 30.001 20.903 1.00 0.00 C +HETATM 580 C1 BEN A 194 18.924 11.664 25.960 1.00 0.00 C +HETATM 581 C3 BEN A 194 19.188 10.518 28.069 1.00 0.00 C +HETATM 582 C5 BEN A 194 20.212 12.679 27.731 1.00 0.00 C +HETATM 583 C1 BEN A 195 25.322 17.101 12.977 1.00 0.00 C +HETATM 584 C3 BEN A 195 26.301 18.177 14.904 1.00 0.00 C +HETATM 585 C5 BEN A 195 23.917 18.295 14.535 1.00 0.00 C +HETATM 586 C1 BEN A 196 22.371 14.087 22.807 1.00 0.00 C +HETATM 587 C3 BEN A 196 20.616 14.069 24.466 1.00 0.00 C +HETATM 588 C5 BEN A 196 22.749 13.046 24.952 1.00 0.00 C +HETATM 589 C1 BEN A 197 11.933 17.944 14.750 1.00 0.00 C +HETATM 590 C3 BEN A 197 10.824 16.360 16.196 1.00 0.00 C +HETATM 591 C5 BEN A 197 10.175 18.686 16.229 1.00 0.00 C +HETATM 592 C1 BEN A 198 11.970 6.082 27.888 1.00 0.00 C +HETATM 593 C3 BEN A 198 13.836 7.376 27.069 1.00 0.00 C +HETATM 594 C5 BEN A 198 12.838 5.678 25.672 1.00 0.00 C +HETATM 595 C1 BEN A 199 25.628 6.194 12.294 1.00 0.00 C +HETATM 596 C3 BEN A 199 25.088 7.442 14.289 1.00 0.00 C +HETATM 597 C5 BEN A 199 27.376 6.816 13.838 1.00 0.00 C +HETATM 598 C1 BEN A 200 8.681 7.740 25.312 1.00 0.00 C +HETATM 599 C3 BEN A 200 9.870 6.135 23.957 1.00 0.00 C +HETATM 600 C5 BEN A 200 8.460 5.379 25.766 1.00 0.00 C +END diff --git a/examples/mbar/demo.ipynb b/examples/mbar/demo.ipynb new file mode 100644 index 000000000..adf2ced5c --- /dev/null +++ b/examples/mbar/demo.ipynb @@ -0,0 +1,588 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "16a0d3cf", + "metadata": {}, + "source": [ + "# Optimize CG benzene using MBAR to fit radial distribution function\n", + "\n", + "\n", + "In this demo, we would try to optimize a coarse-grained benzene model with three beads to fit experimental center-of-mass radial distribution function. The potential function only has harmonic bond term and Lennard-Jones term as:\n", + "\n", + "$$\\begin{align*}\n", + " V(\\mathbf{R}) &= V_{\\mathrm{bond}} + V_\\mathrm{vdW} \\\\\n", + " &= \\sum_{\\mathrm{bonds}}\\frac{1}{2}k_b(r - r_0)^2 \\\\\n", + " &\\quad+ \\sum_{ij}4\\varepsilon_{ij}\\left[\\left(\\frac{\\sigma_{ij}}{r_{ij}}\\right)^{12} - \\left(\\frac{\\sigma_{ij}}{r_{ij}}\\right)^6\\right]\n", + "\\end{align*}$$\n", + "\n", + "## Import necessary packages & functions " + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "68a9fa08", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/xinyan/miniconda3/envs/openmm/lib/python3.8/site-packages/dm_haiku-0.0.6-py3.8.egg/haiku/_src/data_structures.py:37: FutureWarning: jax.tree_structure is deprecated, and will be removed in a future release. Use jax.tree_util.tree_structure instead.\n", + " PyTreeDef = type(jax.tree_structure(None))\n", + "WARNING:pymbar.timeseries:Warning on use of the timeseries module: If the inherent timescales of the system are long compared to those being analyzed, this statistical inefficiency may be an underestimate. The estimate presumes the use of many statistically independent samples. Tests should be performed to assess whether this condition is satisfied. Be cautious in the interpretation of the data.\n" + ] + } + ], + "source": [ + "import openmm as mm\n", + "import openmm.app as app\n", + "import openmm.unit as unit\n", + "import numpy as np\n", + "import sys\n", + "import mdtraj as md\n", + "from tqdm import tqdm, trange\n", + "import matplotlib.pyplot as plt\n", + "from dmff.mbar import MBAREstimator, SampleState, TargetState, Sample\n", + "from dmff.optimize import MultiTransform, genOptimizer\n", + "from dmff import Hamiltonian, NeighborListFreud\n", + "import optax\n", + "import jax\n", + "import jax.numpy as jnp\n", + "\n", + "app.Topology.loadBondDefinitions(\"ben-top.xml\")\n", + "kbT = 8.314 * 303 / 1000.0\n", + "\n", + "\n", + "def readRDF(fname):\n", + " with open(fname, \"r\") as f:\n", + " data = np.array([[float(j) for j in i.strip().split()] for i in f])\n", + " xaxis = np.linspace(2.0, 14.0, 121)\n", + " yinterp = np.interp(xaxis, data[:,0], data[:,1])\n", + " return xaxis, yinterp\n", + "\n", + "# read experimental benzene RDF\n", + "x_ref, y_ref = readRDF(\"benz.txt\")\n", + "\n", + "\n", + "def sample_with_prm(parameter, trajectory, init_struct=\"box_relaxed.pdb\"):\n", + " pdb = app.PDBFile(init_struct)\n", + " ff = app.ForceField(parameter)\n", + " system = ff.createSystem(pdb.topology, nonbondedMethod=app.PME, nonbondedCutoff=1.1*unit.nanometer, constraints=None)\n", + " system.addForce(mm.MonteCarloBarostat(1.0*unit.bar, 303.0*unit.kelvin, 20))\n", + " for force in system.getForces():\n", + " if isinstance(force, mm.NonbondedForce):\n", + " force.setUseDispersionCorrection(False)\n", + " force.setUseSwitchingFunction(False)\n", + " integ = mm.LangevinIntegrator(303*unit.kelvin, 5/unit.picosecond, 1*unit.femtosecond)\n", + "\n", + " simulation = app.Simulation(pdb.topology, system, integ)\n", + " simulation.context.setPositions(pdb.getPositions())\n", + " simulation.reporters.append(app.DCDReporter(trajectory, 4000))\n", + " simulation.reporters.append(app.StateDataReporter(sys.stdout, 20000, density=True, step=True, remainingTime=True, speed=True, totalSteps=500*1000))\n", + " simulation.minimizeEnergy()\n", + " simulation.step(500*1000)" + ] + }, + { + "cell_type": "markdown", + "id": "8ee7668b", + "metadata": {}, + "source": [ + "## sample with initial parameter set" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "4b29effb", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "#\"Step\",\"Density (g/mL)\",\"Speed (ns/day)\",\"Time Remaining\"\n", + "20000,0.5609269274230193,0,--\n", + "40000,0.5459109958008428,154,4:18\n", + "60000,0.5327412068778505,152,4:09\n", + "80000,0.5458843337093509,153,3:57\n", + "100000,0.5499541448891778,153,3:45\n", + "120000,0.5559041043396893,152,3:35\n", + "140000,0.552264674142506,152,3:24\n", + "160000,0.5497341640178879,153,3:12\n", + "180000,0.5429753752031576,153,3:01\n", + "200000,0.5483391135340221,153,2:49\n", + "220000,0.5505668336047832,153,2:38\n", + "240000,0.5335132149170563,153,2:26\n", + "260000,0.5612835029864318,153,2:15\n", + "280000,0.5539964740924908,153,2:04\n", + "300000,0.5562792831995799,153,1:52\n", + "320000,0.5810152336723056,153,1:41\n", + "340000,0.5578735559454526,153,1:30\n", + "360000,0.5646608102872624,153,1:19\n", + "380000,0.5715438669104802,153,1:07\n", + "400000,0.5615453644018904,153,0:56\n", + "420000,0.5729058327239069,153,0:45\n", + "440000,0.5551077875519419,153,0:33\n", + "460000,0.575714406552948,153,0:22\n", + "480000,0.5542066355298249,153,0:11\n", + "500000,0.5602510266387776,153,0:00\n" + ] + } + ], + "source": [ + "sample_with_prm(\"ben-prm.xml\", \"init.dcd\")\n", + "traj = md.load(\"init.dcd\", top=\"box_relaxed.pdb\")[50:]" + ] + }, + { + "cell_type": "markdown", + "id": "dcf13f94", + "metadata": {}, + "source": [ + "## create chemical state for MBAR estimator" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "6077cc15", + "metadata": {}, + "outputs": [], + "source": [ + "class OMMNPTSampleState(SampleState):\n", + " def __init__(self, temperature, name: str, parameter, topology):\n", + " super(OMMNPTSampleState, self).__init__(temperature, name)\n", + " # create a context\n", + " pdb = app.PDBFile(topology)\n", + " ff = app.ForceField(parameter)\n", + " system = ff.createSystem(pdb.topology,\n", + " nonbondedMethod=app.PME,\n", + " nonbondedCutoff=0.9 * unit.nanometer,\n", + " constraints=None,\n", + " rigidWater=False)\n", + "\n", + " for force in system.getForces():\n", + " if isinstance(force, mm.NonbondedForce):\n", + " force.setUseDispersionCorrection(False)\n", + " force.setUseSwitchingFunction(False)\n", + "\n", + " integ = mm.LangevinIntegrator(0 * unit.kelvin, 5 / unit.picosecond,\n", + " 1.0 * unit.femtosecond)\n", + " self.ctx = mm.Context(system, integ)\n", + "\n", + " def calc_energy_frame(self, frame):\n", + " self.ctx.setPositions(frame.openmm_positions(0))\n", + " self.ctx.setPeriodicBoxVectors(*frame.openmm_boxes(0))\n", + " state = self.ctx.getState(getEnergy=True)\n", + " vol = frame.unitcell_volumes[0]\n", + " ener = state.getPotentialEnergy().value_in_unit(\n", + " unit.kilojoule_per_mole) + 0.06023 * vol\n", + " return ener" + ] + }, + { + "cell_type": "markdown", + "id": "e39138c2", + "metadata": {}, + "source": [ + "## compute radial distribution function per frame" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "ae1d2a94", + "metadata": {}, + "outputs": [], + "source": [ + "def compute_rdf_frame(traj, xaxis):\n", + " rdf_list = []\n", + " delta = xaxis[1] - xaxis[0]\n", + "\n", + " tidx = []\n", + " for ii in range(200):\n", + " tidx.append(3*ii)\n", + " tidx = np.array(tidx)\n", + " tsub = traj.atom_slice(tidx)\n", + " xyzs = traj.xyz\n", + " com = np.zeros((traj.n_frames, 200, 3))\n", + "\n", + " for na in range(3):\n", + " com += xyzs[:,tidx+na,:]\n", + " com = com / 3\n", + "\n", + " pairs = []\n", + " for na in range(200):\n", + " for nb in range(na+1, 200):\n", + " pairs.append([na, nb])\n", + " tsub.xyz = com\n", + "\n", + " for frame in tsub:\n", + " _, g_r = md.compute_rdf(frame, pairs, r_range=(xaxis[0]-0.5*delta, xaxis[-1]+0.5*delta+1e-10), bin_width=delta)\n", + " rdf_list.append(g_r.reshape((1, -1)))\n", + " return np.concatenate(rdf_list, axis=0)\n" + ] + }, + { + "cell_type": "markdown", + "id": "a8b76cf8", + "metadata": {}, + "source": [ + "## initialize MBAR estimator" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "724a10d0", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 0%| | 0/75 [00:00 Date: Wed, 9 Nov 2022 10:28:47 +0800 Subject: [PATCH 75/90] Correct the typo in document --- docs/user_guide/installation.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/user_guide/installation.md b/docs/user_guide/installation.md index 3e2524d98..d4b3c4687 100644 --- a/docs/user_guide/installation.md +++ b/docs/user_guide/installation.md @@ -24,7 +24,7 @@ git clone https://github.com/deepmodeling/DMFF.git ``` Then you may install DMFF using `pip`: ```bash -cd dmff +cd DMFF pip install . --user ``` From e0cc8fcd695ca3464ec13329930d4777ab8c58ef Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Mon, 14 Nov 2022 11:28:28 +0800 Subject: [PATCH 76/90] Add openmm sample state. --- dmff/mbar.py | 40 +++++++++++++++++++ tests/test_mbar/test_mbar.py | 75 +++++++++++++++++------------------- 2 files changed, 76 insertions(+), 39 deletions(-) diff --git a/dmff/mbar.py b/dmff/mbar.py index c2999c144..7e61574ba 100644 --- a/dmff/mbar.py +++ b/dmff/mbar.py @@ -7,6 +7,9 @@ import jax.numpy as jnp from jax import grad from tqdm import tqdm, trange +import openmm as mm +import openmm.app as app +import openmm.unit as unit class TargetState: @@ -39,6 +42,43 @@ def calc_energy(self, trajectory): return jnp.array(eners) +class OpenMMSampleState(SampleState): + def __init__(self, + name, + parameter, + topology, + temperature=300.0, + pressure=1.0): + super(OpenMMSampleState, self).__init__(temperature, name) + self._pressure = pressure + # create a context + pdb = app.PDBFile(topology) + ff = app.ForceField(parameter) + system = ff.createSystem(pdb.topology, + nonbondedMethod=app.PME, + nonbondedCutoff=0.9 * unit.nanometer, + constraints=None, + rigidWater=False) + + for force in system.getForces(): + if isinstance(force, mm.NonbondedForce): + force.setUseDispersionCorrection(False) + force.setUseSwitchingFunction(False) + + integ = mm.LangevinIntegrator(0 * unit.kelvin, 5 / unit.picosecond, + 1.0 * unit.femtosecond) + self.ctx = mm.Context(system, integ) + + def calc_energy_frame(self, frame): + self.ctx.setPositions(frame.openmm_positions(0)) + self.ctx.setPeriodicBoxVectors(*frame.openmm_boxes(0)) + state = self.ctx.getState(getEnergy=True) + vol = frame.unitcell_volumes[0] # in nm^3 + ener = state.getPotentialEnergy().value_in_unit( + unit.kilojoule_per_mole) + 0.06023 * vol * self._pressure + return ener + + class Sample: def __init__(self, trajectory, from_state): self.trajectory = trajectory diff --git a/tests/test_mbar/test_mbar.py b/tests/test_mbar/test_mbar.py index 315722c5d..9482ec695 100644 --- a/tests/test_mbar/test_mbar.py +++ b/tests/test_mbar/test_mbar.py @@ -1,4 +1,4 @@ -from dmff.mbar import MBAREstimator, Sample, SampleState, TargetState +from dmff.mbar import MBAREstimator, Sample, SampleState, TargetState, OpenMMSampleState import dmff import pytest import jax @@ -14,37 +14,6 @@ from tqdm import tqdm -class OMMNPTState(SampleState): - def __init__(self, temperature, name, parameter, topology): - super(OMMNPTState, self).__init__(temperature, name) - # create a context - pdb = app.PDBFile(topology) - ff = app.ForceField(parameter) - system = ff.createSystem(pdb.topology, - nonbondedMethod=app.PME, - nonbondedCutoff=0.9 * unit.nanometer, - constraints=None, - rigidWater=False) - - for force in system.getForces(): - if isinstance(force, mm.NonbondedForce): - force.setUseDispersionCorrection(False) - force.setUseSwitchingFunction(False) - - integ = mm.LangevinIntegrator(0 * unit.kelvin, 5 / unit.picosecond, - 1.0 * unit.femtosecond) - self.ctx = mm.Context(system, integ) - - def calc_energy_frame(self, frame): - self.ctx.setPositions(frame.openmm_positions(0)) - self.ctx.setPeriodicBoxVectors(*frame.openmm_boxes(0)) - state = self.ctx.getState(getEnergy=True) - vol = frame.unitcell_volumes[0] - ener = state.getPotentialEnergy().value_in_unit( - unit.kilojoule_per_mole) + 0.06023 * vol - return ener - - class TestMBAR: @pytest.mark.parametrize( "pdb, prm1, traj1, prm2, traj2, prm3", @@ -102,8 +71,16 @@ def target_energy_function(traj, parameters): # prepare MBAR estimator traj1 = md.load(traj1, top=pdb)[20::4] traj2 = md.load(traj2, top=pdb)[20::4] - ref_state1 = OMMNPTState(300, "ref1", prm1, pdb) - ref_state2 = OMMNPTState(300, "ref2", prm2, pdb) + ref_state1 = OpenMMSampleState("ref1", + prm1, + pdb, + temperature=300.0, + pressure=1.0) + ref_state2 = OpenMMSampleState("ref2", + prm2, + pdb, + temperature=300.0, + pressure=1.0) sample1 = Sample(traj1, "ref1") sample2 = Sample(traj2, "ref2") @@ -177,9 +154,21 @@ def test_mbar_free_energy_nodiff(self, pdb, prm1, traj1, prm2, traj2, # prepare MBAR estimator traj1 = md.load(traj1, top=pdb)[20::4] traj2 = md.load(traj2, top=pdb)[20::4] - ref_state1 = OMMNPTState(300, "ref1", prm1, pdb) - ref_state2 = OMMNPTState(300, "ref2", prm2, pdb) - ref_state3 = OMMNPTState(300, "ref3", prm3, pdb) + ref_state1 = OpenMMSampleState("ref1", + prm1, + pdb, + temperature=300.0, + pressure=1.0) + ref_state2 = OpenMMSampleState("ref2", + prm2, + pdb, + temperature=300.0, + pressure=1.0) + ref_state3 = OpenMMSampleState("ref3", + prm3, + pdb, + temperature=300.0, + pressure=1.0) sample1 = Sample(traj1, "ref1") sample2 = Sample(traj2, "ref2") @@ -288,8 +277,16 @@ def target_energy_function(traj, parameters): # prepare MBAR estimator traj1 = md.load(traj1, top=pdb)[20::4] traj2 = md.load(traj2, top=pdb)[20::4] - ref_state1 = OMMNPTState(300, "ref1", prm1, pdb) - ref_state2 = OMMNPTState(300, "ref2", prm2, pdb) + ref_state1 = OpenMMSampleState("ref1", + prm1, + pdb, + temperature=300.0, + pressure=1.0) + ref_state2 = OpenMMSampleState("ref2", + prm2, + pdb, + temperature=300.0, + pressure=1.0) sample1 = Sample(traj1, "ref1") sample2 = Sample(traj2, "ref2") From 2e7adaa585147f198798ff05572f2f1b0e93a4d2 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Mon, 14 Nov 2022 11:29:10 +0800 Subject: [PATCH 77/90] Update genOptimizer to support multiple optimizers --- dmff/optimize.py | 34 ++++++++++++++++++----- examples/mbar/demo.ipynb | 58 +++++----------------------------------- 2 files changed, 34 insertions(+), 58 deletions(-) diff --git a/dmff/optimize.py b/dmff/optimize.py index 3ec017057..3bf29aa83 100644 --- a/dmff/optimize.py +++ b/dmff/optimize.py @@ -1,4 +1,5 @@ from jax import grad +from typing import Optional import optax PeriodicParamsState = optax._src.base.EmptyState @@ -24,14 +25,34 @@ def update_fn(updates, state, params): return optax._src.base.GradientTransformation(init_fn, update_fn) -def genOptimizer(lrate=1.0, nonzero=True, clip=10.0, periodic=None): +def genOptimizer(optimizer="adam", + learning_rate=1.0, + nonzero=True, + clip=10.0, + periodic=None, + transition_steps=1000, + decay_rate=0.99, + options: dict={}): + options["learning_rate"] = learning_rate # Exponential decay of the learning rate. - scheduler = optax.exponential_decay(init_value=lrate, - transition_steps=1000, - decay_rate=0.99) + scheduler = optax.exponential_decay(init_value=learning_rate, + transition_steps=transition_steps, + decay_rate=decay_rate) # Combining gradient transforms using `optax.chain`. - chain = [optax.adam(scheduler), optax.clip(clip)] + if optimizer == "sgd": + chain = [optax.sgd(**options), optax.clip(clip)] + elif optimizer == "adam": + chain = [optax.adam(**options), optax.clip(clip)] + elif optimizer == "adagrad": + chain = [optax.adagrad(**options), optax.clip(clip)] + elif optimizer == "adamw": + chain = [optax.adamw(**options), optax.clip(clip)] + elif optimizer == "rmsprop": + chain = [optax.rmsprop(**options), optax.clip(clip)] + else: + print(f"Unknown optimizer {optimizer}.") + if periodic is not None: chain.append(periodic_move(periodic[0], periodic[1])) elif nonzero: @@ -39,6 +60,7 @@ def genOptimizer(lrate=1.0, nonzero=True, clip=10.0, periodic=None): gradient_transform = optax.chain(*chain) return gradient_transform + def label_iter(parent, ltree, label): for key in parent: if label: @@ -79,8 +101,8 @@ def label2trans_iter(parent, mtree, ttree): # print(label, False) ttree[label] = optax.set_to_zero() -class MultiTransform: +class MultiTransform: def __init__(self, param_tree): self.transforms = {} self.labels = {} diff --git a/examples/mbar/demo.ipynb b/examples/mbar/demo.ipynb index adf2ced5c..01da8e00d 100644 --- a/examples/mbar/demo.ipynb +++ b/examples/mbar/demo.ipynb @@ -44,7 +44,7 @@ "import mdtraj as md\n", "from tqdm import tqdm, trange\n", "import matplotlib.pyplot as plt\n", - "from dmff.mbar import MBAREstimator, SampleState, TargetState, Sample\n", + "from dmff.mbar import MBAREstimator, SampleState, TargetState, Sample, OpenMMSampleState\n", "from dmff.optimize import MultiTransform, genOptimizer\n", "from dmff import Hamiltonian, NeighborListFreud\n", "import optax\n", @@ -137,52 +137,6 @@ "traj = md.load(\"init.dcd\", top=\"box_relaxed.pdb\")[50:]" ] }, - { - "cell_type": "markdown", - "id": "dcf13f94", - "metadata": {}, - "source": [ - "## create chemical state for MBAR estimator" - ] - }, - { - "cell_type": "code", - "execution_count": 3, - "id": "6077cc15", - "metadata": {}, - "outputs": [], - "source": [ - "class OMMNPTSampleState(SampleState):\n", - " def __init__(self, temperature, name: str, parameter, topology):\n", - " super(OMMNPTSampleState, self).__init__(temperature, name)\n", - " # create a context\n", - " pdb = app.PDBFile(topology)\n", - " ff = app.ForceField(parameter)\n", - " system = ff.createSystem(pdb.topology,\n", - " nonbondedMethod=app.PME,\n", - " nonbondedCutoff=0.9 * unit.nanometer,\n", - " constraints=None,\n", - " rigidWater=False)\n", - "\n", - " for force in system.getForces():\n", - " if isinstance(force, mm.NonbondedForce):\n", - " force.setUseDispersionCorrection(False)\n", - " force.setUseSwitchingFunction(False)\n", - "\n", - " integ = mm.LangevinIntegrator(0 * unit.kelvin, 5 / unit.picosecond,\n", - " 1.0 * unit.femtosecond)\n", - " self.ctx = mm.Context(system, integ)\n", - "\n", - " def calc_energy_frame(self, frame):\n", - " self.ctx.setPositions(frame.openmm_positions(0))\n", - " self.ctx.setPeriodicBoxVectors(*frame.openmm_boxes(0))\n", - " state = self.ctx.getState(getEnergy=True)\n", - " vol = frame.unitcell_volumes[0]\n", - " ener = state.getPotentialEnergy().value_in_unit(\n", - " unit.kilojoule_per_mole) + 0.06023 * vol\n", - " return ener" - ] - }, { "cell_type": "markdown", "id": "e39138c2", @@ -251,7 +205,7 @@ ], "source": [ "state_name = \"ben-prm\"\n", - "state = OMMNPTSampleState(303.0, state_name, \"ben-prm.xml\", \"box_relaxed.pdb\")\n", + "state = OpenMMSampleState(state_name, \"ben-prm.xml\", \"box_relaxed.pdb\", temperature=303.0, pressure=1.0)\n", "sample = Sample(traj, state_name)\n", "\n", "\n", @@ -327,9 +281,9 @@ "outputs": [], "source": [ "multiTrans = MultiTransform(hamilt.paramtree)\n", - "multiTrans[\"LennardJonesForce/sigma\"] = genOptimizer(lrate=0.005, clip=0.05)\n", - "multiTrans[\"LennardJonesForce/epsilon\"] = genOptimizer(lrate=0.005, clip=0.05)\n", - "multiTrans[\"HarmonicBondForce/k\"] = genOptimizer(lrate=10.0, clip=10.0)\n", + "multiTrans[\"LennardJonesForce/sigma\"] = genOptimizer(learning_rate=0.005, clip=0.05)\n", + "multiTrans[\"LennardJonesForce/epsilon\"] = genOptimizer(learning_rate=0.005, clip=0.05)\n", + "multiTrans[\"HarmonicBondForce/k\"] = genOptimizer(learning_rate=10.0, clip=10.0)\n", "multiTrans.finalize()" ] }, @@ -540,7 +494,7 @@ " print(\"Add\", f\"loop-{nloop}\")\n", " sample_with_prm(f\"loop-{nloop}.xml\", f\"loop-{nloop}.dcd\")\n", " traj = md.load(f\"loop-{nloop}.dcd\", top=\"box_relaxed.pdb\")[50:]\n", - " state = OMMNPTSampleState(303.0, f\"loop-{nloop}\", f\"loop-{nloop}.xml\", \"box_relaxed.pdb\")\n", + " state = OpenMMSampleState(f\"loop-{nloop}\", f\"loop-{nloop}.xml\", \"box_relaxed.pdb\", temperature=303.0, pressure=1.0)\n", " sample = Sample(traj, f\"loop-{nloop}\")\n", " estimator.add_state(state)\n", " estimator.add_sample(sample)\n", From f3e220b5ce71d903c5c9f27beb05b4f0d37622c1 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Mon, 14 Nov 2022 16:15:47 +0800 Subject: [PATCH 78/90] Set default pressure to be 0 (NVT) --- dmff/mbar.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dmff/mbar.py b/dmff/mbar.py index 7e61574ba..a92486ab6 100644 --- a/dmff/mbar.py +++ b/dmff/mbar.py @@ -48,7 +48,7 @@ def __init__(self, parameter, topology, temperature=300.0, - pressure=1.0): + pressure=0.0): super(OpenMMSampleState, self).__init__(temperature, name) self._pressure = pressure # create a context From 5d2aa5f74514fbdd8e6b6f97370fada4657c160e Mon Sep 17 00:00:00 2001 From: Yuzhi Zhang <529133328@qq.com> Date: Tue, 15 Nov 2022 14:27:36 +0800 Subject: [PATCH 79/90] Add Gitee_mirror (#67) --- .github/workflows/mirror_gitee.yml | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) create mode 100644 .github/workflows/mirror_gitee.yml diff --git a/.github/workflows/mirror_gitee.yml b/.github/workflows/mirror_gitee.yml new file mode 100644 index 000000000..bf72465bc --- /dev/null +++ b/.github/workflows/mirror_gitee.yml @@ -0,0 +1,19 @@ +name: Mirror to Gitee Repo + +on: [ push, delete, create ] + +# Ensures that only one mirror task will run at a time. +concurrency: + group: git-mirror + +jobs: + git-mirror: + if: github.repository_owner == 'deepmodeling' + runs-on: ubuntu-latest + steps: + - uses: wearerequired/git-mirror-action@v1 + env: + SSH_PRIVATE_KEY: ${{ secrets.SYNC_GITEE_PRIVATE_KEY }} + with: + source-repo: "https://github.com/deepmodeling/dmff.git" + destination-repo: "git@gitee.com:deepmodeling/dmff.git" From 3bc59fd35463938940553fc513c313e227aa5a6a Mon Sep 17 00:00:00 2001 From: Yuzhi Zhang <529133328@qq.com> Date: Tue, 15 Nov 2022 14:51:46 +0800 Subject: [PATCH 80/90] Fix Mirror CI/CD (#68) * Add Gitee_mirror * Fix mirror CI/CD Co-authored-by: WangXinyan940 <44082181+WangXinyan940@users.noreply.github.com> --- .github/workflows/mirror_gitee.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/mirror_gitee.yml b/.github/workflows/mirror_gitee.yml index bf72465bc..ec58c3e6b 100644 --- a/.github/workflows/mirror_gitee.yml +++ b/.github/workflows/mirror_gitee.yml @@ -16,4 +16,4 @@ jobs: SSH_PRIVATE_KEY: ${{ secrets.SYNC_GITEE_PRIVATE_KEY }} with: source-repo: "https://github.com/deepmodeling/dmff.git" - destination-repo: "git@gitee.com:deepmodeling/dmff.git" + destination-repo: "git@gitee.com:deepmodeling/DMFF.git" From 619396841db840f3ac52c3bd6d7fce9b217bf71f Mon Sep 17 00:00:00 2001 From: WangXinyan940 <44082181+WangXinyan940@users.noreply.github.com> Date: Tue, 15 Nov 2022 15:22:55 +0800 Subject: [PATCH 81/90] Add tutorial_utils for demo usage (#69) --- examples/tutorial_utils/data/ala2_fixed.pdb | 28 ++ .../tutorial_utils/data/analytical_pot.pdb | 5 + examples/tutorial_utils/data/harmonic_osc.pdb | 6 + examples/tutorial_utils/data/harmonic_osc.xml | 16 ++ examples/tutorial_utils/data/lj_fluid.pdb | 204 +++++++++++++ examples/tutorial_utils/data/lj_fluid.xml | 13 + .../data/multi_harmonic_osc.pdb | 15 + .../data/multi_harmonic_osc.xml | 24 ++ examples/tutorial_utils/tutorial_utils.py | 271 ++++++++++++++++++ 9 files changed, 582 insertions(+) create mode 100644 examples/tutorial_utils/data/ala2_fixed.pdb create mode 100644 examples/tutorial_utils/data/analytical_pot.pdb create mode 100644 examples/tutorial_utils/data/harmonic_osc.pdb create mode 100644 examples/tutorial_utils/data/harmonic_osc.xml create mode 100644 examples/tutorial_utils/data/lj_fluid.pdb create mode 100644 examples/tutorial_utils/data/lj_fluid.xml create mode 100644 examples/tutorial_utils/data/multi_harmonic_osc.pdb create mode 100644 examples/tutorial_utils/data/multi_harmonic_osc.xml create mode 100644 examples/tutorial_utils/tutorial_utils.py diff --git a/examples/tutorial_utils/data/ala2_fixed.pdb b/examples/tutorial_utils/data/ala2_fixed.pdb new file mode 100644 index 000000000..df18fd5ef --- /dev/null +++ b/examples/tutorial_utils/data/ala2_fixed.pdb @@ -0,0 +1,28 @@ +REMARK 1 PDBFIXER FROM: ala2.pdb +REMARK 1 CREATED WITH OPENMM 7.7, 2022-10-18 +CRYST1 33.898 33.898 33.898 90.00 90.00 90.00 P 1 1 +ATOM 1 N ALA A 1 4.440 3.519 34.166 1.00 0.00 N +ATOM 2 H1 ALA A 1 3.667 4.148 34.001 1.00 0.00 H +ATOM 3 H2 ALA A 1 4.822 3.795 35.059 1.00 0.00 H +ATOM 4 H3 ALA A 1 4.104 2.581 34.331 1.00 0.00 H +ATOM 5 CA ALA A 1 5.395 3.653 33.042 1.00 0.00 C +ATOM 6 HA ALA A 1 5.321 2.811 32.354 1.00 0.00 H +ATOM 7 CB ALA A 1 5.161 4.972 32.262 1.00 0.00 C +ATOM 8 HB1 ALA A 1 5.240 5.922 32.791 1.00 0.00 H +ATOM 9 HB2 ALA A 1 5.893 5.011 31.455 1.00 0.00 H +ATOM 10 HB3 ALA A 1 4.161 4.822 31.856 1.00 0.00 H +ATOM 11 C ALA A 1 6.805 3.505 33.570 1.00 0.00 C +ATOM 12 O ALA A 1 7.291 4.255 34.423 1.00 0.00 O +ATOM 13 N ALA A 2 7.615 2.587 32.977 1.00 0.00 N +ATOM 14 H ALA A 2 7.131 1.976 32.335 1.00 0.00 H +ATOM 15 CA ALA A 2 9.068 2.789 32.888 1.00 0.00 C +ATOM 16 HA ALA A 2 9.486 3.075 33.853 1.00 0.00 H +ATOM 17 CB ALA A 2 9.693 1.406 32.499 1.00 0.00 C +ATOM 18 HB1 ALA A 2 9.218 0.653 33.128 1.00 0.00 H +ATOM 19 HB2 ALA A 2 9.652 1.164 31.437 1.00 0.00 H +ATOM 20 HB3 ALA A 2 10.735 1.394 32.821 1.00 0.00 H +ATOM 21 C ALA A 2 9.508 3.967 31.956 1.00 0.00 C +ATOM 22 O ALA A 2 8.585 4.687 31.564 1.00 0.00 O +ATOM 23 OXT ALA A 2 10.736 4.082 31.698 1.00 0.00 O +TER 24 ALA A 2 +END diff --git a/examples/tutorial_utils/data/analytical_pot.pdb b/examples/tutorial_utils/data/analytical_pot.pdb new file mode 100644 index 000000000..5743fd24f --- /dev/null +++ b/examples/tutorial_utils/data/analytical_pot.pdb @@ -0,0 +1,5 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-10-18 +CRYST1 100.000 100.000 100.000 90.00 90.00 90.00 P 1 1 +HETATM 1 ATM PAR A 1 0.200 0.200 0.200 1.00 0.00 O +TER 2 PAR A 1 +END diff --git a/examples/tutorial_utils/data/harmonic_osc.pdb b/examples/tutorial_utils/data/harmonic_osc.pdb new file mode 100644 index 000000000..80b126b2e --- /dev/null +++ b/examples/tutorial_utils/data/harmonic_osc.pdb @@ -0,0 +1,6 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-10-18 +CRYST1 100.000 100.000 100.000 90.00 90.00 90.00 P 1 1 +HETATM 1 N1 LIG A 1 1.000 0.000 0.500 1.00 0.00 N +HETATM 2 N2 LIG A 1 0.000 1.000 -0.500 1.00 0.00 N +CONECT 1 2 +END diff --git a/examples/tutorial_utils/data/harmonic_osc.xml b/examples/tutorial_utils/data/harmonic_osc.xml new file mode 100644 index 000000000..bb2b4bcc5 --- /dev/null +++ b/examples/tutorial_utils/data/harmonic_osc.xml @@ -0,0 +1,16 @@ + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/examples/tutorial_utils/data/lj_fluid.pdb b/examples/tutorial_utils/data/lj_fluid.pdb new file mode 100644 index 000000000..bdbca18eb --- /dev/null +++ b/examples/tutorial_utils/data/lj_fluid.pdb @@ -0,0 +1,204 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-03 +CRYST1 24.413 24.413 24.413 90.00 90.00 90.00 P 1 1 +HETATM 1 ATM LJP A 1 14.869 14.417 18.370 1.00 0.00 O +HETATM 2 ATM LJP A 2 4.282 12.164 23.527 1.00 0.00 O +HETATM 3 ATM LJP A 3 2.450 14.031 8.695 1.00 0.00 O +HETATM 4 ATM LJP A 4 16.580 4.821 10.031 1.00 0.00 O +HETATM 5 ATM LJP A 5 11.704 14.292 0.907 1.00 0.00 O +HETATM 6 ATM LJP A 6 23.001 12.364 7.593 1.00 0.00 O +HETATM 7 ATM LJP A 7 23.508 15.238 15.395 1.00 0.00 O +HETATM 8 ATM LJP A 8 6.515 12.797 11.300 1.00 0.00 O +HETATM 9 ATM LJP A 9 13.238 10.387 6.028 1.00 0.00 O +HETATM 10 ATM LJP A 10 10.313 23.941 11.909 1.00 0.00 O +HETATM 11 ATM LJP A 11 13.783 22.266 15.460 1.00 0.00 O +HETATM 12 ATM LJP A 12 21.957 10.599 14.550 1.00 0.00 O +HETATM 13 ATM LJP A 13 1.153 14.707 21.146 1.00 0.00 O +HETATM 14 ATM LJP A 14 3.065 5.774 18.188 1.00 0.00 O +HETATM 15 ATM LJP A 15 -0.494 18.320 23.497 1.00 0.00 O +HETATM 16 ATM LJP A 16 18.179 11.692 20.008 1.00 0.00 O +HETATM 17 ATM LJP A 17 18.654 3.430 18.725 1.00 0.00 O +HETATM 18 ATM LJP A 18 4.292 15.221 14.368 1.00 0.00 O +HETATM 19 ATM LJP A 19 13.570 20.981 11.030 1.00 0.00 O +HETATM 20 ATM LJP A 20 14.098 2.258 3.263 1.00 0.00 O +HETATM 21 ATM LJP A 21 2.123 9.242 21.351 1.00 0.00 O +HETATM 22 ATM LJP A 22 12.520 6.546 15.450 1.00 0.00 O +HETATM 23 ATM LJP A 23 24.359 14.137 0.991 1.00 0.00 O +HETATM 24 ATM LJP A 24 6.620 13.891 2.446 1.00 0.00 O +HETATM 25 ATM LJP A 25 21.807 10.765 3.568 1.00 0.00 O +HETATM 26 ATM LJP A 26 10.917 7.743 22.414 1.00 0.00 O +HETATM 27 ATM LJP A 27 4.378 21.796 9.539 1.00 0.00 O +HETATM 28 ATM LJP A 28 12.263 16.801 11.360 1.00 0.00 O +HETATM 29 ATM LJP A 29 23.466 15.591 11.030 1.00 0.00 O +HETATM 30 ATM LJP A 30 12.570 11.877 21.640 1.00 0.00 O +HETATM 31 ATM LJP A 31 4.957 16.580 5.198 1.00 0.00 O +HETATM 32 ATM LJP A 32 13.144 14.976 7.143 1.00 0.00 O +HETATM 33 ATM LJP A 33 10.516 0.978 16.482 1.00 0.00 O +HETATM 34 ATM LJP A 34 21.533 22.135 21.415 1.00 0.00 O +HETATM 35 ATM LJP A 35 19.163 15.897 12.458 1.00 0.00 O +HETATM 36 ATM LJP A 36 18.677 8.567 17.155 1.00 0.00 O +HETATM 37 ATM LJP A 37 21.512 5.445 15.760 1.00 0.00 O +HETATM 38 ATM LJP A 38 15.814 19.201 17.932 1.00 0.00 O +HETATM 39 ATM LJP A 39 19.875 7.042 21.085 1.00 0.00 O +HETATM 40 ATM LJP A 40 18.557 18.430 21.122 1.00 0.00 O +HETATM 41 ATM LJP A 41 19.743 20.838 17.328 1.00 0.00 O +HETATM 42 ATM LJP A 42 14.769 20.688 23.225 1.00 0.00 O +HETATM 43 ATM LJP A 43 1.588 18.634 13.100 1.00 0.00 O +HETATM 44 ATM LJP A 44 19.523 14.241 2.902 1.00 0.00 O +HETATM 45 ATM LJP A 45 17.763 12.461 15.118 1.00 0.00 O +HETATM 46 ATM LJP A 46 22.309 6.424 4.232 1.00 0.00 O +HETATM 47 ATM LJP A 47 20.509 1.972 22.418 1.00 0.00 O +HETATM 48 ATM LJP A 48 7.959 22.298 18.865 1.00 0.00 O +HETATM 49 ATM LJP A 49 6.643 24.145 14.313 1.00 0.00 O +HETATM 50 ATM LJP A 50 9.792 12.498 5.067 1.00 0.00 O +HETATM 51 ATM LJP A 51 11.904 17.758 16.664 1.00 0.00 O +HETATM 52 ATM LJP A 52 2.970 4.565 22.786 1.00 0.00 O +HETATM 53 ATM LJP A 53 9.821 18.804 20.610 1.00 0.00 O +HETATM 54 ATM LJP A 54 2.198 12.162 17.406 1.00 0.00 O +HETATM 55 ATM LJP A 55 1.378 1.044 9.499 1.00 0.00 O +HETATM 56 ATM LJP A 56 2.039 5.397 10.388 1.00 0.00 O +HETATM 57 ATM LJP A 57 18.989 16.082 17.350 1.00 0.00 O +HETATM 58 ATM LJP A 58 1.860 18.321 8.019 1.00 0.00 O +HETATM 59 ATM LJP A 59 8.502 3.188 24.162 1.00 0.00 O +HETATM 60 ATM LJP A 60 20.214 8.935 7.367 1.00 0.00 O +HETATM 61 ATM LJP A 61 21.347 23.260 13.818 1.00 0.00 O +HETATM 62 ATM LJP A 62 9.940 2.096 4.845 1.00 0.00 O +HETATM 63 ATM LJP A 63 2.175 23.638 13.552 1.00 0.00 O +HETATM 64 ATM LJP A 64 10.178 0.875 21.046 1.00 0.00 O +HETATM 65 ATM LJP A 65 2.683 1.509 2.312 1.00 0.00 O +HETATM 66 ATM LJP A 66 4.980 19.023 21.448 1.00 0.00 O +HETATM 67 ATM LJP A 67 12.019 6.935 10.732 1.00 0.00 O +HETATM 68 ATM LJP A 68 24.222 21.601 10.460 1.00 0.00 O +HETATM 69 ATM LJP A 69 15.106 9.357 13.374 1.00 0.00 O +HETATM 70 ATM LJP A 70 17.486 0.001 15.913 1.00 0.00 O +HETATM 71 ATM LJP A 71 13.398 16.791 21.634 1.00 0.00 O +HETATM 72 ATM LJP A 72 3.709 9.591 9.917 1.00 0.00 O +HETATM 73 ATM LJP A 73 19.379 7.608 12.121 1.00 0.00 O +HETATM 74 ATM LJP A 74 2.507 12.747 4.288 1.00 0.00 O +HETATM 75 ATM LJP A 75 23.371 8.711 18.224 1.00 0.00 O +HETATM 76 ATM LJP A 76 11.850 19.267 7.294 1.00 0.00 O +HETATM 77 ATM LJP A 77 7.635 15.939 23.087 1.00 0.00 O +HETATM 78 ATM LJP A 78 5.569 8.128 23.936 1.00 0.00 O +HETATM 79 ATM LJP A 79 15.107 6.210 18.996 1.00 0.00 O +HETATM 80 ATM LJP A 80 2.611 17.603 17.589 1.00 0.00 O +HETATM 81 ATM LJP A 81 8.151 8.802 9.716 1.00 0.00 O +HETATM 82 ATM LJP A 82 10.201 21.419 4.099 1.00 0.00 O +HETATM 83 ATM LJP A 83 16.098 13.719 23.480 1.00 0.00 O +HETATM 84 ATM LJP A 84 8.929 15.590 8.311 1.00 0.00 O +HETATM 85 ATM LJP A 85 13.937 2.387 14.025 1.00 0.00 O +HETATM 86 ATM LJP A 86 12.885 2.555 9.979 1.00 0.00 O +HETATM 87 ATM LJP A 87 5.137 9.361 3.974 1.00 0.00 O +HETATM 88 ATM LJP A 88 1.281 8.620 6.312 1.00 0.00 O +HETATM 89 ATM LJP A 89 17.554 12.711 6.960 1.00 0.00 O +HETATM 90 ATM LJP A 90 15.184 22.293 3.469 1.00 0.00 O +HETATM 91 ATM LJP A 91 23.319 4.435 19.790 1.00 0.00 O +HETATM 92 ATM LJP A 92 10.995 5.888 2.383 1.00 0.00 O +HETATM 93 ATM LJP A 93 0.459 0.884 22.377 1.00 0.00 O +HETATM 94 ATM LJP A 94 7.851 22.165 23.288 1.00 0.00 O +HETATM 95 ATM LJP A 95 16.031 9.092 9.029 1.00 0.00 O +HETATM 96 ATM LJP A 96 15.514 13.294 10.917 1.00 0.00 O +HETATM 97 ATM LJP A 97 8.621 16.037 13.610 1.00 0.00 O +HETATM 98 ATM LJP A 98 13.277 5.452 6.697 1.00 0.00 O +HETATM 99 ATM LJP A 99 7.398 12.445 15.919 1.00 0.00 O +HETATM 100 ATM LJP A 100 1.233 9.811 1.521 1.00 0.00 O +HETATM 101 ATM LJP A 101 17.182 9.617 4.050 1.00 0.00 O +HETATM 102 ATM LJP A 102 23.810 15.860 5.104 1.00 0.00 O +HETATM 103 ATM LJP A 103 6.341 19.363 1.958 1.00 0.00 O +HETATM 104 ATM LJP A 104 4.815 9.375 14.548 1.00 0.00 O +HETATM 105 ATM LJP A 105 6.653 5.055 3.047 1.00 0.00 O +HETATM 106 ATM LJP A 106 20.997 18.672 2.168 1.00 0.00 O +HETATM 107 ATM LJP A 107 19.650 11.833 10.909 1.00 0.00 O +HETATM 108 ATM LJP A 108 13.763 18.358 3.334 1.00 0.00 O +HETATM 109 ATM LJP A 109 6.167 5.750 12.102 1.00 0.00 O +HETATM 110 ATM LJP A 110 21.996 13.109 19.009 1.00 0.00 O +HETATM 111 ATM LJP A 111 5.614 1.795 10.621 1.00 0.00 O +HETATM 112 ATM LJP A 112 15.168 6.135 1.697 1.00 0.00 O +HETATM 113 ATM LJP A 113 9.818 3.721 13.101 1.00 0.00 O +HETATM 114 ATM LJP A 114 16.586 21.465 7.700 1.00 0.00 O +HETATM 115 ATM LJP A 115 12.604 22.049 19.687 1.00 0.00 O +HETATM 116 ATM LJP A 116 19.338 6.234 0.946 1.00 0.00 O +HETATM 117 ATM LJP A 117 21.932 5.114 9.361 1.00 0.00 O +HETATM 118 ATM LJP A 118 5.063 0.862 21.897 1.00 0.00 O +HETATM 119 ATM LJP A 119 4.957 2.078 6.381 1.00 0.00 O +HETATM 120 ATM LJP A 120 2.329 5.797 2.647 1.00 0.00 O +HETATM 121 ATM LJP A 121 1.591 12.245 12.844 1.00 0.00 O +HETATM 122 ATM LJP A 122 16.597 24.419 11.129 1.00 0.00 O +HETATM 123 ATM LJP A 123 12.369 13.273 14.671 1.00 0.00 O +HETATM 124 ATM LJP A 124 5.469 19.987 13.801 1.00 0.00 O +HETATM 125 ATM LJP A 125 19.790 22.589 4.699 1.00 0.00 O +HETATM 126 ATM LJP A 126 18.303 2.103 2.180 1.00 0.00 O +HETATM 127 ATM LJP A 127 9.397 16.920 4.039 1.00 0.00 O +HETATM 128 ATM LJP A 128 14.287 1.847 18.767 1.00 0.00 O +HETATM 129 ATM LJP A 129 15.318 14.136 3.267 1.00 0.00 O +HETATM 130 ATM LJP A 130 3.819 22.102 5.225 1.00 0.00 O +HETATM 131 ATM LJP A 131 9.017 9.943 1.343 1.00 0.00 O +HETATM 132 ATM LJP A 132 0.959 7.195 14.226 1.00 0.00 O +HETATM 133 ATM LJP A 133 18.988 10.612 0.110 1.00 0.00 O +HETATM 134 ATM LJP A 134 5.231 16.952 10.156 1.00 0.00 O +HETATM 135 ATM LJP A 135 1.581 1.397 17.762 1.00 0.00 O +HETATM 136 ATM LJP A 136 13.682 10.290 1.707 1.00 0.00 O +HETATM 137 ATM LJP A 137 5.629 9.455 18.879 1.00 0.00 O +HETATM 138 ATM LJP A 138 8.945 19.775 10.880 1.00 0.00 O +HETATM 139 ATM LJP A 139 15.278 16.450 14.302 1.00 0.00 O +HETATM 140 ATM LJP A 140 11.055 4.757 19.054 1.00 0.00 O +HETATM 141 ATM LJP A 141 6.253 2.027 17.903 1.00 0.00 O +HETATM 142 ATM LJP A 142 7.812 6.088 16.250 1.00 0.00 O +HETATM 143 ATM LJP A 143 16.886 5.251 15.066 1.00 0.00 O +HETATM 144 ATM LJP A 144 20.992 24.409 9.244 1.00 0.00 O +HETATM 145 ATM LJP A 145 12.841 23.567 6.889 1.00 0.00 O +HETATM 146 ATM LJP A 146 9.853 9.608 13.817 1.00 0.00 O +HETATM 147 ATM LJP A 147 6.080 12.030 6.994 1.00 0.00 O +HETATM 148 ATM LJP A 148 16.666 1.590 6.957 1.00 0.00 O +HETATM 149 ATM LJP A 149 5.502 14.368 19.487 1.00 0.00 O +HETATM 150 ATM LJP A 150 17.292 20.610 13.492 1.00 0.00 O +HETATM 151 ATM LJP A 151 12.589 3.868 23.253 1.00 0.00 O +HETATM 152 ATM LJP A 152 17.936 18.176 5.237 1.00 0.00 O +HETATM 153 ATM LJP A 153 3.990 21.877 17.484 1.00 0.00 O +HETATM 154 ATM LJP A 154 17.109 17.693 0.653 1.00 0.00 O +HETATM 155 ATM LJP A 155 1.459 21.296 20.946 1.00 0.00 O +HETATM 156 ATM LJP A 156 3.396 22.007 0.400 1.00 0.00 O +HETATM 157 ATM LJP A 157 9.349 7.859 5.703 1.00 0.00 O +HETATM 158 ATM LJP A 158 22.681 10.914 22.751 1.00 0.00 O +HETATM 159 ATM LJP A 159 22.311 19.684 6.532 1.00 0.00 O +HETATM 160 ATM LJP A 160 7.358 19.657 6.830 1.00 0.00 O +HETATM 161 ATM LJP A 161 8.435 23.908 7.913 1.00 0.00 O +HETATM 162 ATM LJP A 162 22.823 18.032 19.242 1.00 0.00 O +HETATM 163 ATM LJP A 163 6.987 24.374 2.751 1.00 0.00 O +HETATM 164 ATM LJP A 164 1.238 19.288 3.152 1.00 0.00 O +HETATM 165 ATM LJP A 165 3.766 3.412 14.505 1.00 0.00 O +HETATM 166 ATM LJP A 166 17.479 23.245 20.271 1.00 0.00 O +HETATM 167 ATM LJP A 167 8.131 11.490 21.734 1.00 0.00 O +HETATM 168 ATM LJP A 168 10.833 18.968 0.392 1.00 0.00 O +HETATM 169 ATM LJP A 169 23.826 2.848 13.407 1.00 0.00 O +HETATM 170 ATM LJP A 170 20.369 15.881 8.055 1.00 0.00 O +HETATM 171 ATM LJP A 171 20.751 2.470 5.736 1.00 0.00 O +HETATM 172 ATM LJP A 172 11.290 24.050 1.080 1.00 0.00 O +HETATM 173 ATM LJP A 173 21.737 0.532 18.006 1.00 0.00 O +HETATM 174 ATM LJP A 174 15.141 0.407 23.854 1.00 0.00 O +HETATM 175 ATM LJP A 175 24.202 21.236 16.792 1.00 0.00 O +HETATM 176 ATM LJP A 176 9.624 20.857 15.029 1.00 0.00 O +HETATM 177 ATM LJP A 177 10.552 14.344 18.936 1.00 0.00 O +HETATM 178 ATM LJP A 178 23.468 6.714 23.607 1.00 0.00 O +HETATM 179 ATM LJP A 179 16.348 17.348 9.441 1.00 0.00 O +HETATM 180 ATM LJP A 180 19.555 2.774 12.697 1.00 0.00 O +HETATM 181 ATM LJP A 181 23.304 22.686 1.339 1.00 0.00 O +HETATM 182 ATM LJP A 182 15.751 8.855 22.264 1.00 0.00 O +HETATM 183 ATM LJP A 183 17.631 5.546 5.404 1.00 0.00 O +HETATM 184 ATM LJP A 184 23.537 8.901 10.565 1.00 0.00 O +HETATM 185 ATM LJP A 185 14.367 10.164 17.737 1.00 0.00 O +HETATM 186 ATM LJP A 186 10.200 9.386 18.329 1.00 0.00 O +HETATM 187 ATM LJP A 187 8.833 4.201 8.357 1.00 0.00 O +HETATM 188 ATM LJP A 188 24.159 23.893 5.675 1.00 0.00 O +HETATM 189 ATM LJP A 189 21.608 18.838 14.112 1.00 0.00 O +HETATM 190 ATM LJP A 190 7.187 17.854 17.442 1.00 0.00 O +HETATM 191 ATM LJP A 191 3.460 16.451 0.423 1.00 0.00 O +HETATM 192 ATM LJP A 192 18.826 22.220 0.523 1.00 0.00 O +HETATM 193 ATM LJP A 193 22.824 2.641 1.749 1.00 0.00 O +HETATM 194 ATM LJP A 194 16.754 4.199 22.403 1.00 0.00 O +HETATM 195 ATM LJP A 195 0.853 3.877 6.189 1.00 0.00 O +HETATM 196 ATM LJP A 196 7.160 5.518 20.741 1.00 0.00 O +HETATM 197 ATM LJP A 197 20.256 15.051 22.686 1.00 0.00 O +HETATM 198 ATM LJP A 198 4.934 6.245 7.081 1.00 0.00 O +HETATM 199 ATM LJP A 199 20.069 20.260 10.139 1.00 0.00 O +HETATM 200 ATM LJP A 200 11.265 12.039 10.134 1.00 0.00 O +TER 201 LJP A 200 +END diff --git a/examples/tutorial_utils/data/lj_fluid.xml b/examples/tutorial_utils/data/lj_fluid.xml new file mode 100644 index 000000000..ab6756876 --- /dev/null +++ b/examples/tutorial_utils/data/lj_fluid.xml @@ -0,0 +1,13 @@ + + + + + + + + + + + + + \ No newline at end of file diff --git a/examples/tutorial_utils/data/multi_harmonic_osc.pdb b/examples/tutorial_utils/data/multi_harmonic_osc.pdb new file mode 100644 index 000000000..d0bb73ca7 --- /dev/null +++ b/examples/tutorial_utils/data/multi_harmonic_osc.pdb @@ -0,0 +1,15 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-10-18 +CRYST1 100.000 100.000 100.000 90.00 90.00 90.00 P 1 1 +HETATM 1 N1 LIG A 1 1.000 0.000 0.500 1.00 0.00 N +HETATM 2 N2 LIG A 1 0.000 1.000 -0.500 1.00 0.00 N +HETATM 3 N3 LIG A 1 1.000 0.500 0.500 1.00 0.00 N +HETATM 4 N4 LIG A 1 0.200 0.500 -0.500 1.00 0.00 N +HETATM 5 N5 LIG A 1 0.400 -0.100 0.500 1.00 0.00 N +HETATM 6 N6 LIG A 1 -0.100 0.900 -0.500 1.00 0.00 N +CONECT 1 2 +CONECT 1 6 +CONECT 2 3 +CONECT 3 4 +CONECT 4 5 +CONECT 5 6 +END diff --git a/examples/tutorial_utils/data/multi_harmonic_osc.xml b/examples/tutorial_utils/data/multi_harmonic_osc.xml new file mode 100644 index 000000000..33fdd4fdd --- /dev/null +++ b/examples/tutorial_utils/data/multi_harmonic_osc.xml @@ -0,0 +1,24 @@ + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/examples/tutorial_utils/tutorial_utils.py b/examples/tutorial_utils/tutorial_utils.py new file mode 100644 index 000000000..35b8c8522 --- /dev/null +++ b/examples/tutorial_utils/tutorial_utils.py @@ -0,0 +1,271 @@ +import numpy as np +import dmff +import jax +import jax.numpy as jnp +import openmm.app as app +import openmm.unit as unit +import mdtraj as md + + +class State: + def __init__(self, + positions=None, + velocities=None, + cell=None, + energy=None, + forces=None, + masses=None): + self.positions = positions + self.velocities = velocities + self.cell = cell + self.energy = energy + self.forces = forces + self.masses = masses + + def getPositions(self): + return self.positions + + def getVelocities(self): + return self.velocities + + def getCellVector(self): + return self.cell + + def getPotentialEnergy(self): + return self.energy + + def getKineticEnergy(self): + return (self.masses * self.velocities * self.velocities / 2.).sum() + + def getTemperature(self): + return self.getKineticEnergy( + ) / 3 * 2 / self.positions.shape[0] / 8.314e-3 + + def getTotalEnergy(self): + return self.getPotentialEnergy() + self.getKineticEnergy() + + def getForces(self): + return self.forces + + def getMasses(self): + return self.masses + + +def init_state_from_PDB(omm_pdb, engrad=None, temperature=300.0): + pos = omm_pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) + a, b, c = omm_pdb.topology.getPeriodicBoxVectors() + a = a.value_in_unit(unit.nanometer) + b = b.value_in_unit(unit.nanometer) + c = c.value_in_unit(unit.nanometer) + box = jnp.array([[a[0], a[1], a[2]], [b[0], b[1], b[2]], + [c[0], c[1], c[2]]]) + mas = jnp.array([ + a.element.mass.value_in_unit(unit.dalton) + for a in omm_pdb.topology.atoms() + ]).reshape((-1, 1)) + gau = jnp.array(np.random.normal(size=(mas.shape[0], 3))) + vscale = jnp.sqrt(0.00831446261815324 * temperature / mas) + vel = np.random.normal(size=pos.shape) * vscale + if engrad is not None: + ene, grd = engrad(pos, box) + frc = -grd + else: + ene = 0.0 + frc = jnp.zeros(pos.shape) + state_new = State(positions=pos, + velocities=vel, + cell=box, + energy=ene, + forces=frc, + masses=mas) + return state_new + + +class XYZWriter: + def __init__(self, filename, topology): + self.topo = topology + self.file = open(filename, "w") + + def write(self, state): + # generate text + xx, yy, zz = state.getCellVector() * 10. + text = f"{xx[0]} {xx[1]} {xx[2]} {yy[0]} {yy[1]} {yy[2]} {zz[0]} {zz[1]} {zz[2]}\n" + # write no. of atoms + pos = state.getPositions() * 10. # nm 2 angstrom + self.file.write(f"{pos.shape[0]}\n") + self.file.write(text.strip()) + self.file.write("\n") + for na, a in enumerate(self.topo.atoms()): + self.file.write( + f"{a.element.symbol:4s}{pos[na,0]:16.8f}{pos[na,1]:16.8f}{pos[na,2]:16.8f}\n" + ) + self.file.flush() + + def close(self): + self.file.close() + + +def xyz_to_traj(filename, topology): + xyz, ulength, uangle = [], [], [] + with open(filename, "r") as f: + text = f.readlines() + p = 0 + while p < len(text): + natom = int(text[p].strip()) + cell = [float(i) * 0.1 for i in text[p + 1].strip().split()] + frame = text[p + 2:p + 2 + natom] + p = p + natom + 2 + frame = [i.strip().split()[1:] for i in frame] + frame = [[float(j) * 0.1 for j in i] for i in frame] + if len(frame) == natom: + xyz.append(frame) + ulength.append([cell[0], cell[4], cell[8]]) + uangle.append([90., 90., 90.]) + + xyz = np.array(xyz) + ulength = np.array(ulength) + uangle = np.array(uangle) + return md.Trajectory(xyz, + topology, + unitcell_lengths=ulength, + unitcell_angles=uangle) + + +class BaseIntegrator: + def __init__(self, timestep=1.0e-3): + self.dt = timestep + + def step(self, state, engrad=None): + pos = state.getPositions() + vel = state.getVelocities() + box = state.getCellVector() + mas = state.getMasses() + frc = state.getForces() + ener = state.getPotentialEnergy() + + pos_1, vel_1, box_1, mas_1, ene_1, frc_1 = self.update_state( + pos, vel, box, mas, ener, frc, engrad=engrad) + + state_new = State(positions=pos_1, + velocities=vel_1, + cell=box_1, + energy=ene_1, + forces=frc_1, + masses=mas) + return state_new + + def update_state(self, + pos_0, + vel_0, + box_0, + mas, + ene_0, + frc_0, + engrad=None): + ene_1, frc_1 = engrad(pos_0, box_0) + return pos, vel, box, mas, ene_1, -frc_1 + + +def createAnalyticalPotential(a=1.0): + pdb = app.PDBFile("data/analytical_pot.pdb") + + def potential(positions, box): + energy = jnp.power( + positions[0, 0], + 4) + jnp.exp(-a * jnp.power(positions[0, 0], 2)) * (jnp.power( + positions[0, 1], 2) + jnp.power(positions[0, 2], 2)) / 2 + return energy + + return pdb, jax.value_and_grad(potential, 0) + + +def create1DHarmonicOscillator(): + pdb = app.PDBFile("data/analytical_pot.pdb") + + def potential(positions, box): + energy = 0.5 * 100. * positions[0, 0] * positions[0, 0] + return energy + + return pdb, jax.value_and_grad(potential, 0) + + +def create2DHarmonicOscillator(): + pdb = app.PDBFile("data/analytical_pot.pdb") + + def potential(positions, box): + energy = 0.5 * 100. * jnp.power(positions[0, :2], 2).sum() + return energy + + return pdb, jax.value_and_grad(potential, 0) + + +def create3DHarmonicOscillator(): + pdb = app.PDBFile("data/analytical_pot.pdb") + + def potential(positions, box): + energy = 0.5 * 100. * jnp.power(positions, 2).sum() + return energy + + return pdb, jax.value_and_grad(potential, 0) + + +def createMultiHarmonicOscillator(): + pdb = app.PDBFile("data/multi_harmonic_osc.pdb") + h = dmff.Hamiltonian("data/multi_harmonic_osc.xml") + pot = h.createPotential(pdb.topology).getPotentialFunc() + pairs = jnp.array([]) + + def potential(positions, box): + return pot(positions, box, pairs, h.paramtree) + + return pdb, jax.value_and_grad(potential, 0) + + +def createLJFluid(): + pdb = app.PDBFile("data/lj_fluid.pdb") + h = dmff.Hamiltonian("data/lj_fluid.xml") + pot = h.createPotential(pdb.topology, + nonbondedMethod=app.CutoffPeriodic, + nonbondedCutoff=1.0 * + unit.nanometer).getPotentialFunc() + gen = h.getGenerators()[-1] + a, b, c = pdb.topology.getPeriodicBoxVectors() + a = a.value_in_unit(unit.nanometer) + b = b.value_in_unit(unit.nanometer) + c = c.value_in_unit(unit.nanometer) + box = jnp.array([[a[0], a[1], a[2]], [b[0], b[1], b[2]], + [c[0], c[1], c[2]]]) + + engrad = jax.value_and_grad(pot, 0) + + def potential_engrad(positions, box): + nblist = dmff.NeighborListFreud(box, 1.0, gen.covalent_map) + nblist.allocate(positions) + pairs = nblist.pairs + return engrad(positions, box, pairs, h.paramtree) + + return pdb, potential_engrad + + +def createAlaDipeptide(): + pdb = app.PDBFile("data/ala2_fixed.pdb") + h = dmff.Hamiltonian("amber99sbildn.xml") + pot = h.createPotential(pdb.topology, + nonbondedMethod=app.NoCutoff).getPotentialFunc() + box = jnp.array([ + [99., 0.0, 0.0], + [0.0, 99., 0.0], + [0.0, 0.0, 99.], + ]) + nbgen = [g for g in h.getGenerators()][-1] + nblist = dmff.NeighborListFreud(box, 49.0, nbgen.covalent_map) + pos = jnp.array( + pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) + nblist.allocate(pos) + pairs = nblist.pairs + engrad = jax.value_and_grad(pot, 0) + + def potential_engrad(positions, box): + return engrad(positions, box, pairs, h.paramtree) + + return pdb, potential_engrad \ No newline at end of file From 533981f4d94c47e14e17e62a1541c5c4a99d7770 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Tue, 15 Nov 2022 16:03:43 +0800 Subject: [PATCH 82/90] Hook jax force to generator for intra potentials --- dmff/generators/classical.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/dmff/generators/classical.py b/dmff/generators/classical.py index b4584ba9a..d13e244cb 100644 --- a/dmff/generators/classical.py +++ b/dmff/generators/classical.py @@ -97,6 +97,7 @@ def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): map_param = np.array(map_param, dtype=int) bforce = HarmonicBondJaxForce(map_atom1, map_atom2, map_param) + self._force_latest = bforce def potential_fn(positions, box, pairs, params): return bforce.get_energy(positions, box, pairs, @@ -163,6 +164,7 @@ def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): aforce = HarmonicAngleJaxForce(map_atom1, map_atom2, map_atom3, map_param) + self._force_latest = aforce def potential_fn(positions, box, pairs, params): return aforce.get_energy(positions, box, pairs, @@ -384,6 +386,8 @@ def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): jnp.array(map_impr_param[p], dtype=int), p) for p in range(1, self.max_pred_impr + 1) ] + self._props_latest = props + self._imprs_latest = imprs def potential_fn(positions, box, pairs, params): prop_sum = sum([ From 13df1e0364b3a6ae9ae194e71b8f30ffec92226b Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Tue, 15 Nov 2022 17:14:51 +0800 Subject: [PATCH 83/90] Remove the requirement of mdtraj --- examples/tutorial_utils/tutorial_utils.py | 50 +++++++++++------------ 1 file changed, 25 insertions(+), 25 deletions(-) diff --git a/examples/tutorial_utils/tutorial_utils.py b/examples/tutorial_utils/tutorial_utils.py index 35b8c8522..d00e86e36 100644 --- a/examples/tutorial_utils/tutorial_utils.py +++ b/examples/tutorial_utils/tutorial_utils.py @@ -4,7 +4,7 @@ import jax.numpy as jnp import openmm.app as app import openmm.unit as unit -import mdtraj as md +#import mdtraj as md class State: @@ -105,30 +105,30 @@ def close(self): self.file.close() -def xyz_to_traj(filename, topology): - xyz, ulength, uangle = [], [], [] - with open(filename, "r") as f: - text = f.readlines() - p = 0 - while p < len(text): - natom = int(text[p].strip()) - cell = [float(i) * 0.1 for i in text[p + 1].strip().split()] - frame = text[p + 2:p + 2 + natom] - p = p + natom + 2 - frame = [i.strip().split()[1:] for i in frame] - frame = [[float(j) * 0.1 for j in i] for i in frame] - if len(frame) == natom: - xyz.append(frame) - ulength.append([cell[0], cell[4], cell[8]]) - uangle.append([90., 90., 90.]) - - xyz = np.array(xyz) - ulength = np.array(ulength) - uangle = np.array(uangle) - return md.Trajectory(xyz, - topology, - unitcell_lengths=ulength, - unitcell_angles=uangle) +#def xyz_to_traj(filename, topology): +# xyz, ulength, uangle = [], [], [] +# with open(filename, "r") as f: +# text = f.readlines() +# p = 0 +# while p < len(text): +# natom = int(text[p].strip()) +# cell = [float(i) * 0.1 for i in text[p + 1].strip().split()] +# frame = text[p + 2:p + 2 + natom] +# p = p + natom + 2 +# frame = [i.strip().split()[1:] for i in frame] +# frame = [[float(j) * 0.1 for j in i] for i in frame] +# if len(frame) == natom: +# xyz.append(frame) +# ulength.append([cell[0], cell[4], cell[8]]) +# uangle.append([90., 90., 90.]) +# +# xyz = np.array(xyz) +# ulength = np.array(ulength) +# uangle = np.array(uangle) +# return md.Trajectory(xyz, +# topology, +# unitcell_lengths=ulength, +# unitcell_angles=uangle) class BaseIntegrator: From 9fcd2fcbcebff3fcdcf24c1ccf7ac893eee336d5 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Tue, 22 Nov 2022 12:29:07 +0800 Subject: [PATCH 84/90] Let NeighborList.update return (N, 3) pairs with colv_map information --- dmff/common/nblist.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dmff/common/nblist.py b/dmff/common/nblist.py index c57b481be..be4411d30 100644 --- a/dmff/common/nblist.py +++ b/dmff/common/nblist.py @@ -44,7 +44,7 @@ def allocate(self, positions: jnp.ndarray, box: Optional[jnp.ndarray] = None): self.nblist = self.neighborlist_fn.allocate(positions) else: self.update(positions, box) - return self.nblist + return self.pairs() def update(self, positions: jnp.ndarray, box: Optional[jnp.ndarray] = None): """ A function to update a neighbor list given a new set of positions and a previously allocated neighbor list. From d0cd7a3ac4c73319b7b86a4feb9e5e33d1d7c3f0 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Tue, 22 Nov 2022 12:31:42 +0800 Subject: [PATCH 85/90] Update nblist.py --- dmff/common/nblist.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/dmff/common/nblist.py b/dmff/common/nblist.py index be4411d30..1b06631ec 100644 --- a/dmff/common/nblist.py +++ b/dmff/common/nblist.py @@ -44,7 +44,7 @@ def allocate(self, positions: jnp.ndarray, box: Optional[jnp.ndarray] = None): self.nblist = self.neighborlist_fn.allocate(positions) else: self.update(positions, box) - return self.pairs() + return self.pairs def update(self, positions: jnp.ndarray, box: Optional[jnp.ndarray] = None): """ A function to update a neighbor list given a new set of positions and a previously allocated neighbor list. @@ -59,7 +59,7 @@ def update(self, positions: jnp.ndarray, box: Optional[jnp.ndarray] = None): self.nblist = self.nblist.update(positions) else: self.nblist = self.nblist.update(positions, box) - return self.nblist + return self.pairs @property def pairs(self): From 92b35ef8d947cf8623414fcae0ab642648cadf08 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Tue, 22 Nov 2022 13:47:43 +0800 Subject: [PATCH 86/90] bugfix: correctly recognize if the LJForce card uses type or class --- dmff/generators/classical.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/dmff/generators/classical.py b/dmff/generators/classical.py index d13e244cb..e88c909d2 100644 --- a/dmff/generators/classical.py +++ b/dmff/generators/classical.py @@ -826,8 +826,8 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, map_lj = jnp.array(maps["sigma"]) - ifType = len(self.fftree.get_attribs("LennardJonesForce/Atom", - "type")) != 0 + ifType = len([i for i in self.fftree.get_attribs("LennardJonesForce/Atom", + "type") if i is not None]) != 0 if ifType: atom_labels = self.fftree.get_attribs("LennardJonesForce/Atom", "type") From 8acdaf83aefda372ff0371af4bee6b472a0a5f9e Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Mon, 28 Nov 2022 18:02:24 -0800 Subject: [PATCH 87/90] SMIRKS-based typing scheme (#72) * add support for SMIRKS, bcc and virtual site * add dependencies in ut workflow * add interface to obtain topmat * code clean * fix multiple matches_dict var * add tests for building top * add tests for smirks/bcc/vsite * add dockerfile for dev env * add examples of smirks * add usage of smirks in doc * rm api doc in _date/_version * fix typo * update (doc): architecture img * update (README): citation and code structure * update (doc): bad rendered latex * update (doc): typo in usage * update (doc): smirks in XML --- .github/workflows/ut.yml | 2 +- README.md | 26 +- dmff/api.py | 178 +++++++++- dmff/classical/inter.py | 42 ++- dmff/classical/vsite.py | 109 ++++++ dmff/fftree.py | 89 ++++- dmff/generators/classical.py | 472 ++++++++++++++++++++------ docs/assets/arch.svg | 121 +++++++ docs/assets/clpy.png | Bin 0 -> 144857 bytes docs/assets/smirks.png | Bin 0 -> 422024 bytes docs/assets/vsite.png | Bin 0 -> 29898 bytes docs/dev_guide/arch.md | 2 +- docs/gen_ref_pages.py | 3 + docs/index.md | 40 ++- docs/user_guide/installation.md | 4 + docs/user_guide/theory.md | 45 +-- docs/user_guide/usage.md | 102 +++++- docs/user_guide/xml_spec.md | 165 ++++++--- examples/smirks/C3H7NO.mol | 28 ++ examples/smirks/C3H7NO.xml | 83 +++++ examples/smirks/clpy.mol | 27 ++ examples/smirks/clpy_vsite.mol | 31 ++ examples/smirks/clpy_vsite.xml | 84 +++++ examples/smirks/demo.ipynb | 276 +++++++++++++++ package/docker/develop_cpu.dockerfile | 27 ++ tests/data/chloropyridine.mol | 27 ++ tests/data/chloropyridine.xml | 55 +++ tests/data/chloropyridine_vsite.mol | 31 ++ tests/data/chloropyridine_vsite.xml | 62 ++++ tests/data/ethane.mol | 20 ++ tests/data/ethane.pdb | 20 ++ tests/data/ethane.xml | 76 +++++ tests/data/ethane_smirks.xml | 51 +++ tests/data/formaldehyde.mol | 12 + tests/data/formaldehyde.pdb | 12 + tests/data/formaldehyde.xml | 39 +++ tests/data/formaldehyde_smirks.xml | 37 ++ tests/data/methane.mol | 14 + tests/data/methane.pdb | 14 + tests/data/methane.xml | 2 +- tests/data/methane_smirks.xml | 34 ++ tests/test_api.py | 62 +++- tests/test_classical/test_smirks.py | 109 ++++++ 43 files changed, 2424 insertions(+), 209 deletions(-) create mode 100644 dmff/classical/vsite.py create mode 100644 docs/assets/arch.svg create mode 100644 docs/assets/clpy.png create mode 100644 docs/assets/smirks.png create mode 100644 docs/assets/vsite.png create mode 100644 examples/smirks/C3H7NO.mol create mode 100644 examples/smirks/C3H7NO.xml create mode 100644 examples/smirks/clpy.mol create mode 100644 examples/smirks/clpy_vsite.mol create mode 100644 examples/smirks/clpy_vsite.xml create mode 100644 examples/smirks/demo.ipynb create mode 100644 package/docker/develop_cpu.dockerfile create mode 100644 tests/data/chloropyridine.mol create mode 100644 tests/data/chloropyridine.xml create mode 100644 tests/data/chloropyridine_vsite.mol create mode 100644 tests/data/chloropyridine_vsite.xml create mode 100644 tests/data/ethane.mol create mode 100644 tests/data/ethane.pdb create mode 100644 tests/data/ethane.xml create mode 100644 tests/data/ethane_smirks.xml create mode 100644 tests/data/formaldehyde.mol create mode 100644 tests/data/formaldehyde.pdb create mode 100644 tests/data/formaldehyde.xml create mode 100644 tests/data/formaldehyde_smirks.xml create mode 100644 tests/data/methane.mol create mode 100644 tests/data/methane.pdb create mode 100644 tests/data/methane_smirks.xml create mode 100644 tests/test_classical/test_smirks.py diff --git a/.github/workflows/ut.yml b/.github/workflows/ut.yml index caa0c77c4..0371fe8db 100644 --- a/.github/workflows/ut.yml +++ b/.github/workflows/ut.yml @@ -22,7 +22,7 @@ jobs: $CONDA/bin/conda update -n base -c defaults conda conda install pip conda update pip - conda install numpy openmm pytest -c conda-forge + conda install numpy openmm pytest rdkit biopandas openbabel -c conda-forge pip install jax jax_md pip install mdtraj==1.9.7 pymbar==4.0.1 - name: Install DMFF diff --git a/README.md b/README.md index 4ad11df2c..1b530e68b 100644 --- a/README.md +++ b/README.md @@ -1,9 +1,20 @@ # DMFF +[![doi:10.26434/chemrxiv-2022-2c7gv](https://img.shields.io/badge/DOI-10.26434%2Fchemrxiv--2022--2c7gv-blue)](https://doi.org/10.26434/chemrxiv-2022-2c7gv) + +## About DMFF + **DMFF** (**D**ifferentiable **M**olecular **F**orce **F**ield) is a Jax-based python package that provides a full differentiable implementation of molecular force field models. This project aims to establish an extensible codebase to minimize the efforts in force field parameterization, and to ease the force and virial tensor evaluations for advanced complicated potentials (e.g., polarizable models with geometry-dependent atomic parameters). Currently, this project mainly focuses on the molecular systems such as: water, biological macromolecules (peptides, proteins, nucleic acids), organic polymers, and small organic molecules (organic electrolyte, drug-like molecules) etc. We support both the conventional point charge models (OPLS and AMBER like) and multipolar polarizable models (AMOEBA and MPID like). The entire project is backed by the XLA technique in JAX, thus can be "jitted" and run in GPU devices much more efficiently compared to normal python codes. The behavior of organic molecular systems (e.g., protein folding, polymer structure, etc.) is often determined by a complex effect of many different types of interactions. The existing organic molecular force fields are mainly empirically fitted and their performance relies heavily on error cancellation. Therefore, the transferability and the prediction power of these force fields are insufficient. For new molecules, the parameter fitting process requires essential manual intervention and can be quite cumbersome. In order to automate the parametrization process and increase the robustness of the model, it is necessary to apply modern AI techniques in conventional force field development. This project serves for this purpose by utilizing the automatic differentiable programming technique to develop a codebase, which allows a more convenient incorporation of modern AI optimization techniques. It also helps the realization of many exciting functions including (but not limited to): hybrid machine learning/force field models and parameter optimization based on trajectory. +### License and credits + +The project DMFF is licensed under [GNU LGPL v3.0](LICENSE). If you use this code in any future publications, please cite this using `Wang X, Li J, Yang L, Chen F, Wang Y, Chang J, et al. DMFF: An Open-Source Automatic +Differentiable Platform for Molecular Force Field +Development and Molecular Dynamics +Simulation. ChemRxiv. Cambridge: Cambridge Open Engage; 2022; This content is a preprint and has not been peer-reviewed.` + ## User Guide + [1. Introduction](docs/user_guide/introduction.md) @@ -18,9 +29,20 @@ The behavior of organic molecular systems (e.g., protein folding, polymer struct + [3. Coding conventions](docs/dev_guide/convention.md) + [4. Document writing](docs/dev_guide/write_docs.md) -## Modules -+ [1. ADMP](docs/modules/admp.md) +## Code Structure + +The code is organized as follows: ++ `examples`: demos presented in Jupyter Notebook. ++ `docs`: documentation. ++ `package`: files for constructing packages or images, such as conda recipe and docker files. ++ `tests`: unit tests. ++ `dmff`: DMFF python codes ++ `dmff/admp`: source code of automatic differentiable multipolar polarizable (ADMP) force field module. ++ `dmff/classical`: source code of classical force field module. ++ `dmff/common`: source code of common functions, such as neighbor list. ++ `dmff/generators`: source code of force generators. ++ `dmff/sgnn`: source of subgragh neural network force field model. ## Support and Contribution diff --git a/dmff/api.py b/dmff/api.py index d2af46683..ddc0533fc 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -1,4 +1,5 @@ import linecache +from typing import Callable, Dict, Any import numpy as np import jax.numpy as jnp @@ -82,7 +83,7 @@ def totalPE(positions, box, pairs, params): class Hamiltonian(app.forcefield.ForceField): - def __init__(self, *xmlnames): + def __init__(self, *xmlnames, **kwargs): super().__init__(*xmlnames) self._pseudo_ff = app.ForceField(*xmlnames) # parse XML forcefields @@ -104,6 +105,9 @@ def __init__(self, *xmlnames): self.extractParameterTree() # hook generators to self._forces + # use noOmmSys to disable all traditional openmm system + if kwargs.get("noOmmSys", False): + self._forces = [] for jaxGen in self._jaxGenerators: self._forces.append(jaxGen) @@ -184,6 +188,29 @@ def createPotential(self, print(e) pass + # virtual site + try: + addVsiteFunc = generator.getAddVsiteFunc() + self.setAddVirtualSiteFunc(addVsiteFunc) + vsiteObj = generator.getVsiteObj() + self.setVirtualSiteObj(vsiteObj) + except AttributeError as e: + pass + + # covalent map + try: + cov_map = generator.covalent_map + self.setCovalentMap(cov_map) + except AttributeError as e: + pass + + # topology matrix (for BCC usage) + try: + top_mat = generator.getTopologyMatrix() + self.setTopologyMatrix(top_mat) + except AttributeError as e: + pass + return potObj def render(self, filename): @@ -201,4 +228,151 @@ def update_iter(node, ref): else: node[key] = ref[key] - update_iter(self.paramtree, paramtree) \ No newline at end of file + update_iter(self.paramtree, paramtree) + + def setCovalentMap(self, cov_map: jnp.ndarray): + self._cov_map = cov_map + + def getCovalentMap(self) -> jnp.ndarray: + """ + Get covalent map + """ + if hasattr(self, "_cov_map"): + return self._cov_map + else: + raise DMFFException("Covalent map is not set.") + + def getAddVirtualSiteFunc(self) -> Callable: + return self._add_vsite_coords + + def setAddVirtualSiteFunc(self, func: Callable): + self._add_vsite_coords = func + + def setVirtualSiteObj(self, vsite): + self._vsite = vsite + + def getVirtualSiteObj(self): + return self._vsite + + def setTopologyMatrix(self, top_mat): + self._top_mat = top_mat + + def getTopologyMatrix(self): + return self._top_mat + + def addVirtualSiteCoords(self, pos: jnp.ndarray, params: Dict[str, Any]) -> jnp.ndarray: + """ + Add coordinates for virtual sites + + Parameters + ---------- + pos: jnp.ndarray + Coordinates without virtual sites + params: dict + Paramtree of hamiltonian, i.e. `dmff.Hamiltonian.paramtree` + + Return + ------ + newpos: jnp.ndarray + + Examples + -------- + >>> import jax.numpy as jnp + >>> import openmm.app as app + >>> from rdkit import Chem + >>> from dmff import Hamiltonian + >>> pdb = app.PDBFile("tests/data/chlorobenzene.pdb") + >>> pos = jnp.array(pdb.getPositions(asNumpy=True)._value) + >>> mol = Chem.MolFromMolFile("tests/data/chlorobenzene.mol", removeHs=False) + >>> h = Hamiltonian("tests/data/cholorobenzene_vsite.xml") + >>> potObj = h.createPotential(pdb.topology, rdmol=mol) + >>> newpos = h.addVirtualSiteCoords(pos, h.paramtree) + + """ + func = self.getAddVirtualSiteFunc() + newpos = func(pos, params) + return newpos + + def addVirtualSiteToMol(self, rdmol, params): + """ + Add coordinates for rdkit.Chem.Mol object + + Parameters + ---------- + rdmol: rdkit.Chem.Mol + Mol object to which virtual sites are added + params: dict + Paramtree of hamiltonian, i.e. `dmff.Hamiltonian.paramtree` + + Return + ------ + newmol: rdkit.Chem.Mol + Mol object with virtual sites added + + Examples + -------- + >>> import jax.numpy as jnp + >>> import openmm.app as app + >>> from rdkit import Chem + >>> from dmff import Hamiltonian + >>> pdb = app.PDBFile("tests/data/chlorobenzene.pdb") + >>> mol = Chem.MolFromMolFile("tests/data/chlorobenzene.mol", removeHs=False) + >>> h = Hamiltonian("tests/data/cholorobenzene_vsite.xml") + >>> potObj = h.createPotential(pdb.topology, rdmol=mol) + >>> newmol = h.addVirtualSiteToMol(mol, h.paramtree) + """ + vsiteObj = self.getVirtualSiteObj() + newmol = vsiteObj.addVirtualSiteToMol( + rdmol, + params['NonbondedForce']['vsite_types'], + params['NonbondedForce']['vsite_distances'] + ) + return newmol + + @staticmethod + def buildTopologyFromMol(rdmol, resname: str = "MOL") -> app.Topology: + """ + Build openmm.app.Topology from rdkit.Chem.Mol Object + + Parameters + ---------- + rdmol: rdkit.Chem.Mol + Mol object + resname: str + Name of the added residue, default "MOL" + + Return + ------ + top: `openmm.app.Topology` + Topology built based on the input rdkit Mol object + """ + from rdkit import Chem + + top = app.Topology() + chain = top.addChain(0) + res = top.addResidue(resname, chain, "1", "") + + atCount = {} + addedAtoms = [] + for idx, atom in enumerate(rdmol.GetAtoms()): + symb = atom.GetSymbol().upper() + atCount.update({symb: atCount.get(symb, 0) + 1}) + ele = app.Element.getBySymbol(symb) + atName = f'{symb}{atCount[symb]}' + + addedAtom = top.addAtom(atName, ele, res, str(idx+1)) + addedAtoms.append(addedAtom) + + bondTypeMap = { + Chem.rdchem.BondType.SINGLE: app.Single, + Chem.rdchem.BondType.DOUBLE: app.Double, + Chem.rdchem.BondType.TRIPLE: app.Triple, + Chem.rdchem.BondType.AROMATIC: app.Aromatic + } + for bond in rdmol.GetBonds(): + top.addBond( + addedAtoms[bond.GetBeginAtomIdx()], + addedAtoms[bond.GetEndAtomIdx()], + type=bondTypeMap.get(bond.GetBondType(), None) + ) + return top \ No newline at end of file diff --git a/dmff/classical/inter.py b/dmff/classical/inter.py index b33f2f1b8..8438b9ee5 100644 --- a/dmff/classical/inter.py +++ b/dmff/classical/inter.py @@ -1,4 +1,4 @@ -from typing import Iterable, Tuple +from typing import Iterable, Tuple, Optional import jax.numpy as jnp import numpy as np @@ -130,10 +130,11 @@ def get_energy(box, epsilon, sigma, epsfix, sigfix): class CoulNoCutoffForce: # E=\frac{{q}_{1}{q}_{2}}{4\pi\epsilon_0\epsilon_1 r} - def __init__(self, map_prm, epsilon_1=1.0) -> None: + def __init__(self, map_prm, epsilon_1=1.0, topology_matrix=None) -> None: self.eps_1 = epsilon_1 self.map_prm = map_prm + self.top_mat = topology_matrix def generate_get_energy(self): def get_coul_energy(dr_vec, chrgprod, box): @@ -145,7 +146,6 @@ def get_coul_energy(dr_vec, chrgprod, box): return E def get_energy(positions, box, pairs, charges, mscales): - pairs = pairs.at[:, :2].set(regularize_pairs(pairs[:, :2])) mask = pair_buffer_scales(pairs[:, :2]) map_prm = jnp.array(self.map_prm) @@ -163,9 +163,16 @@ def get_energy(positions, box, pairs, charges, mscales): E_inter = get_coul_energy(dr_vec, chrgprod_scale, box) - return jnp.sum(E_inter * mask) - - return get_energy + return jnp.sum(E_inter * mask) + + def get_energy_bcc(positions, box, pairs, pre_charges, bcc, mscales): + charges = pre_charges + jnp.dot(self.top_mat, bcc).flatten() + return get_energy(positions, box, pairs, charges, mscales) + + if self.top_mat is None: + return get_energy + else: + return get_energy_bcc class CoulReactionFieldForce: @@ -177,6 +184,7 @@ def __init__( epsilon_1=1.0, epsilon_solv=78.5, isPBC=True, + topology_matrix=None ) -> None: self.r_cut = r_cut @@ -186,6 +194,7 @@ def __init__( self.eps_1 = epsilon_1 self.map_prm = map_prm self.ifPBC = isPBC + self.top_mat = topology_matrix def generate_get_energy(self): def get_rf_energy(dr_vec, chrgprod, box): @@ -204,7 +213,6 @@ def get_rf_energy(dr_vec, chrgprod, box): return E def get_energy(positions, box, pairs, charges, mscales): - pairs = pairs.at[:, :2].set(regularize_pairs(pairs[:, :2])) mask = pair_buffer_scales(pairs[:, :2]) @@ -223,7 +231,14 @@ def get_energy(positions, box, pairs, charges, mscales): return jnp.sum(E_inter * mask) - return get_energy + def get_energy_bcc(positions, box, pairs, pre_charges, bcc, mscales): + charges = pre_charges + jnp.dot(self.top_mat, bcc).flatten() + return get_energy(positions, box, pairs, charges, mscales) + + if self.top_mat is None: + return get_energy + else: + return get_energy_bcc class CoulombPMEForce: @@ -235,6 +250,7 @@ def __init__( kappa: float, K: Tuple[int, int, int], pme_order: int = 6, + topology_matrix: Optional[jnp.array] = None, ): self.r_cut = r_cut self.map_prm = map_prm @@ -242,6 +258,7 @@ def __init__( self.kappa = kappa self.K1, self.K2, self.K3 = K[0], K[1], K[2] self.pme_order = pme_order + self.top_mat = topology_matrix assert pme_order == 6, "PME order other than 6 is not supported" def generate_get_energy(self): @@ -283,4 +300,11 @@ def get_energy(positions, box, pairs, charges, mscales): False, ) - return get_energy + def get_energy_bcc(positions, box, pairs, pre_charges, bcc, mscales): + charges = pre_charges + jnp.dot(self.top_mat, bcc).flatten() + return get_energy(positions, box, pairs, charges, mscales) + + if self.top_mat is None: + return get_energy + else: + return get_energy_bcc diff --git a/dmff/classical/vsite.py b/dmff/classical/vsite.py new file mode 100644 index 000000000..9da7e960b --- /dev/null +++ b/dmff/classical/vsite.py @@ -0,0 +1,109 @@ +from typing import Tuple, List, Dict, Callable, Optional +import numpy as np +import jax.numpy as jnp + + +class VirtualSite: + """ + Class for manipulation of virtual sites + """ + def __init__(self, matches_dict: Dict[Tuple[int], int]): + """ + Initialize a virtual site object + """ + self.num_vsites = len(matches_dict) + self.matches, self.indices = [], [] + for key, value in matches_dict.items(): + self.matches.append(key) + self.indices.append(value) + + def getAddVirtualSiteFunc(self) -> Callable: + """ + Get fuction to compute virtual site coordinates + """ + + def add_vsite_position(pos: jnp.ndarray, vtypes: jnp.ndarray, vdist: jnp.ndarray) -> jnp.ndarray: + newpos = jnp.zeros((pos.shape[0] + self.num_vsites, pos.shape[1])) + newpos = newpos.at[:pos.shape[0]].set(pos) + for i in range(self.num_vsites): + match = self.matches[i] + idx = self.indices[i] + if vtypes[idx] == 1: + vec = newpos[match[0]] - newpos[match[1]] + nvec = vec / jnp.linalg.norm(vec, ord=2) + newpos = newpos.at[pos.shape[0] + i].set(newpos[match[0]] + vdist[idx] * nvec) + elif vtypes[idx] == 2: + vec1 = newpos[match[0]] - newpos[match[1]] + vec2 = newpos[match[0]] - newpos[match[2]] + nvec1 = vec1 / jnp.linalg.norm(vec1, ord=2) + nvec2 = vec2 / jnp.linalg.norm(vec2, ord=2) + nvec = (nvec1 + nvec2) / jnp.linalg.norm(nvec1 + nvec2, ord=2) + newpos = newpos.at[pos.shape[0] + i].set(newpos[match[0]] + vdist[idx] * nvec) + return newpos + + return add_vsite_position + + def addVirtualSiteToMol(self, rdmol, vtypes=None, vdist=None): + """ + Add virtual site to rdkit.Chem.Mol object + + Parameters + ---------- + rdmol: rdkit.Chem.Mol + Mol object to which virtual sites are added + vtypes: jnp.ndarray or None + Virtual site types, can be obtained from `dmff.Hamiltonian.paramtree['vsite_types']` + vdist: jnp.ndarray or None + Virtual site distances params, can be obtained from `dmff.Hamiltonian.paramtree['vsite_distances']` + + Return + ------ + newmol: rdkit.Chem.Mol + Mol with virtual sites added + """ + if isinstance(vtypes, jnp.ndarray) and isinstance(vdist, jnp.ndarray): + func = self.getAddVirtualSiteFunc() + # convert between angstrom and nm + pos = jnp.array(rdmol.GetConformer(0).GetPositions()) / 10 + addCoords = func(pos, vtypes, vdist) * 10 + else: + addCoords = None + + newmol = self.add_dummy(rdmol, [m[0] for m in self.matches], addCoords) + return newmol + + @staticmethod + def add_dummy(mol, parentAtomIdx: List[int], addCoords: Optional[np.ndarray]): + """ + Add dummy atom to rdkit.Chem.Mol object and make a dummy bond between + the dummy atom and its parent atom + + Parameters + ---------- + mol: rdkit.Chem.Mol + Molecule to add dummy atom + parentAtomIdx: int + Index of the dummy atom's parent atom + addCoords: numpy.ndarray or None + Coordinates of the virtual sites. In unit of Angstrom + """ + from rdkit import Chem + ori_num_atoms = mol.GetNumAtoms() + rwmol = Chem.RWMol(mol) + + duIdxs = [] + for pidx in parentAtomIdx: + dummy = Chem.Atom(0) + duIdx = rwmol.AddAtom(dummy) + rwmol.AddBond(duIdx, pidx) + newmol = rwmol.GetMol() + duIdxs.append(duIdx) + + if addCoords is not None: + assert len(addCoords) == len(parentAtomIdx) + ori_num_atoms, f"Number of atoms in coordinates doesn't match" + conf = newmol.GetConformer() + for i, duIdx in enumerate(duIdxs): + conf.SetAtomPosition(duIdx, [float(x) for x in addCoords[duIdx]]) + + return newmol + diff --git a/dmff/fftree.py b/dmff/fftree.py index b68b9a882..e4b954f53 100644 --- a/dmff/fftree.py +++ b/dmff/fftree.py @@ -257,11 +257,13 @@ def write(self, path): class TypeMatcher: - def __init__(self, fftree: ForcefieldTree, parser): + def __init__(self, fftree: ForcefieldTree, parser: str): """ Freeze type matching list. """ # not convert to float for atom types + self.useSmirks = False + atypes = fftree.get_attribs("AtomTypes/Type", "name", convert_to_float=False) aclasses = fftree.get_attribs("AtomTypes/Type", "class", convert_to_float=False) self.class2type = {} @@ -288,8 +290,13 @@ def __init__(self, fftree: ForcefieldTree, parser): tmp.append((nit, self.class2type.get(node.attrs[key], [None]))) elif key == "class": tmp.append((1, self.class2type.get(node.attrs[key], [None]))) - tmp = sorted(tmp, key=lambda x: x[0]) - self.functions.append([i[1] for i in tmp]) + elif key == "smirks": + self.useSmirks = True + self.functions.append(node.attrs[key]) + + if not self.useSmirks: + tmp = sorted(tmp, key=lambda x: x[0]) + self.functions.append([i[1] for i in tmp]) def matchGeneral(self, types): matches = [] @@ -300,6 +307,82 @@ def matchGeneral(self, types): if len(matches) == 0: return False, False, -1 return matches[-1] + + def matchSmirks(self, rdmol): + """ + Match smirks + """ + from rdkit import Chem + + if rdmol is None: + raise DMFFException("No rdkit.Chem.Mol object is provided") + + matches_dict = {} + for idx, smk in enumerate(self.functions): + patt = Chem.MolFromSmarts(smk) + matches = rdmol.GetSubstructMatches(patt) + for match in matches: + if len(match) == 2: + canonical_match = (min(match), max(match)) + elif len(match) == 3: + canonical_match = (min([match[0], match[2]]), match[1], max([match[0], match[2]])) + elif len(match) == 4: + canonical_match = (match[3], match[2], match[1], match[0]) if match[2] < match[1] else match + elif len(match) == 1: + canonical_match = match + else: + raise DMFFException(f"Invalid SMIRKS: {smk}") + matches_dict.update({canonical_match: idx}) + + return matches_dict + + def matchSmirksNoSort(self, rdmol): + """ + Match smirks, but no sorting the matched atom indices + """ + from rdkit import Chem + + if rdmol is None: + raise DMFFException("No rdkit.Chem.Mol object is provided") + + matches_dict = {} + for idx, smk in enumerate(self.functions): + patt = Chem.MolFromSmarts(smk) + matches = rdmol.GetSubstructMatches(patt) + for match in matches: + matches_dict.update({match: idx}) + + return matches_dict + + def matchSmirksImproper(self, rdmol): + """ + Match smirks for improper torsions + """ + from rdkit import Chem + + if rdmol is None: + raise DMFFException("No rdkit.Chem.Mol object is provided") + + matches_dict = {} + for idx, smk in enumerate(self.functions): + patt = Chem.MolFromSmarts(smk) + matches = rdmol.GetSubstructMatches(patt) + hasWildcard = "*" in smk + for match in matches: + # Be the most consistent with AMBER, in which ordering is determined in this way + atnums = [rdmol.GetAtomWithIdx(i).GetAtomicNum() for i in match] + if hasWildcard: + if atnums[1] == atnums[2] and match[1] > match[2]: + canonical_match = (match[2], match[1], match[0], match[3]) + elif atnums[1] != 6 and (atnums[2] == 6 or atnums[1] < atnums[2]): + canonical_match = (match[2], match[1], match[0], match[3]) + else: + canonical_match = (match[1], match[2], match[0], match[3]) + else: + canonical_match = match + matches_dict.update({canonical_match: idx}) + + return matches_dict def _match(self, types, term): if len(types) != len(term): diff --git a/dmff/generators/classical.py b/dmff/generators/classical.py index e88c909d2..2ae0c3eb9 100644 --- a/dmff/generators/classical.py +++ b/dmff/generators/classical.py @@ -1,5 +1,6 @@ from collections import defaultdict from typing import Dict +from copy import deepcopy import numpy as np import jax.numpy as jnp @@ -26,7 +27,8 @@ LennardJonesLongRangeFreeEnergyForce, CoulombPMEFreeEnergyForce ) -from dmff.admp.pme import setup_ewald_parameters +from dmff.classical.vsite import VirtualSite +from dmff.admp.pme import setup_ewald_parameters from dmff.utils import jit_condition, isinstance_jnp, DMFFException, findItemInList from dmff.fftree import ForcefieldTree, TypeMatcher from dmff.api import Hamiltonian, build_covalent_map @@ -77,24 +79,42 @@ def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): matcher = TypeMatcher(self.fftree, "HarmonicBondForce/Bond") map_atom1, map_atom2, map_param = [], [], [] - n_bonds = len(data.bonds) - # build map - for i in range(n_bonds): - idx1 = data.bonds[i].atom1 - idx2 = data.bonds[i].atom2 - type1 = data.atomType[data.atoms[idx1]] - type2 = data.atomType[data.atoms[idx2]] - ifFound, ifForward, nfunc = matcher.matchGeneral([type1, type2]) - if not ifFound: - raise BaseException( - f"No parameter for bond ({idx1},{type1}) - ({idx2},{type2})" - ) - map_atom1.append(idx1) - map_atom2.append(idx2) - map_param.append(nfunc) + + if not matcher.useSmirks: + n_bonds = len(data.bonds) + # build map + for i in range(n_bonds): + idx1 = data.bonds[i].atom1 + idx2 = data.bonds[i].atom2 + type1 = data.atomType[data.atoms[idx1]] + type2 = data.atomType[data.atoms[idx2]] + ifFound, ifForward, nfunc = matcher.matchGeneral([type1, type2]) + if not ifFound: + raise DMFFException( + f"No parameter for bond ({idx1},{type1}) - ({idx2},{type2})" + ) + map_atom1.append(idx1) + map_atom2.append(idx2) + map_param.append(nfunc) + else: + rdmol = args.get("rdmol", None) + matches_dict = matcher.matchSmirks(rdmol) + for bond in rdmol.GetBonds(): + beginAtomIdx = bond.GetBeginAtomIdx() + endAtomIdx = bond.GetEndAtomIdx() + query = (beginAtomIdx, endAtomIdx) if beginAtomIdx < endAtomIdx else (endAtomIdx, beginAtomIdx) + map_atom1.append(query[0]) + map_atom2.append(query[1]) + try: + map_param.append(matches_dict[query]) + except KeyError as e: + raise DMFFException( + f"No parameter for bond between Atom{beginAtomIdx} and Atom{endAtomIdx}" + ) + map_atom1 = np.array(map_atom1, dtype=int) map_atom2 = np.array(map_atom2, dtype=int) - map_param = np.array(map_param, dtype=int) + map_param = np.array(map_param, dtype=int) bforce = HarmonicBondJaxForce(map_atom1, map_atom2, map_param) self._force_latest = bforce @@ -138,25 +158,46 @@ def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): matcher = TypeMatcher(self.fftree, "HarmonicAngleForce/Angle") map_atom1, map_atom2, map_atom3, map_param = [], [], [], [] - n_angles = len(data.angles) - for nangle in range(n_angles): - idx1 = data.angles[nangle][0] - idx2 = data.angles[nangle][1] - idx3 = data.angles[nangle][2] - type1 = data.atomType[data.atoms[idx1]] - type2 = data.atomType[data.atoms[idx2]] - type3 = data.atomType[data.atoms[idx3]] - ifFound, ifForward, nfunc = matcher.matchGeneral( - [type1, type2, type3]) - if not ifFound: - print( - f"No parameter for angle ({idx1},{type1}) - ({idx2},{type2}) - ({idx3},{type3})" - ) - else: - map_atom1.append(idx1) - map_atom2.append(idx2) - map_atom3.append(idx3) - map_param.append(nfunc) + + if not matcher.useSmirks: + n_angles = len(data.angles) + for nangle in range(n_angles): + idx1 = data.angles[nangle][0] + idx2 = data.angles[nangle][1] + idx3 = data.angles[nangle][2] + type1 = data.atomType[data.atoms[idx1]] + type2 = data.atomType[data.atoms[idx2]] + type3 = data.atomType[data.atoms[idx3]] + ifFound, ifForward, nfunc = matcher.matchGeneral( + [type1, type2, type3]) + if not ifFound: + print( + f"No parameter for angle ({idx1},{type1}) - ({idx2},{type2}) - ({idx3},{type3})" + ) + else: + map_atom1.append(idx1) + map_atom2.append(idx2) + map_atom3.append(idx3) + map_param.append(nfunc) + else: + from rdkit import Chem + + rdmol = args.get("rdmol", None) + matches_dict = matcher.matchSmirks(rdmol) + angle_patt = Chem.MolFromSmarts("[*:1]~[*:2]~[*:3]") + angles = rdmol.GetSubstructMatches(angle_patt) + for angle in angles: + canonical_angle = (min([angle[0], angle[2]]), angle[1], max([angle[0], angle[2]])) + map_atom1.append(canonical_angle[0]) + map_atom2.append(canonical_angle[1]) + map_atom3.append(canonical_angle[2]) + try: + map_param.append(matches_dict[canonical_angle]) + except KeyError as e: + raise DMFFException( + f"No parameter for angle Atom{canonical_angle[0]}-Atom{canonical_angle[1]}-Atom{canonical_angle[2]}" + ) + map_atom1 = np.array(map_atom1, dtype=int) map_atom2 = np.array(map_atom2, dtype=int) map_atom3 = np.array(map_atom3, dtype=int) @@ -296,6 +337,10 @@ def overwrite(self): self.fftree.set_node("PeriodicTorsionForce/Improper", impr_data) def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): + """ + Create force for torsions + """ + # Proper Torsions proper_matcher = TypeMatcher(self.fftree, "PeriodicTorsionForce/Proper") map_prop_atom1 = {i: [] for i in range(1, self.max_pred_prop + 1)} @@ -304,24 +349,55 @@ def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): map_prop_atom4 = {i: [] for i in range(1, self.max_pred_prop + 1)} map_prop_param = {i: [] for i in range(1, self.max_pred_prop + 1)} n_matched_props = 0 - for torsion in data.propers: - types = [data.atomType[data.atoms[torsion[i]]] for i in range(4)] - ifFound, ifForward, nnode = proper_matcher.matchGeneral(types) - if not ifFound: - continue - # find terms for node - for periodicity in range(1, self.max_pred_prop + 1): - idx = findItemInList( - nnode, self.meta[f"prop_nodeidx"][f"{periodicity}"]) - if idx < 0: - continue - n_matched_props += 1 - map_prop_atom1[periodicity].append(torsion[0]) - map_prop_atom2[periodicity].append(torsion[1]) - map_prop_atom3[periodicity].append(torsion[2]) - map_prop_atom4[periodicity].append(torsion[3]) - map_prop_param[periodicity].append(idx) + if not proper_matcher.useSmirks: + for torsion in data.propers: + types = [data.atomType[data.atoms[torsion[i]]] for i in range(4)] + ifFound, ifForward, nnode = proper_matcher.matchGeneral(types) + if not ifFound: + continue + # find terms for node + for periodicity in range(1, self.max_pred_prop + 1): + idx = findItemInList( + nnode, self.meta[f"prop_nodeidx"][f"{periodicity}"]) + if idx < 0: + continue + n_matched_props += 1 + map_prop_atom1[periodicity].append(torsion[0]) + map_prop_atom2[periodicity].append(torsion[1]) + map_prop_atom3[periodicity].append(torsion[2]) + map_prop_atom4[periodicity].append(torsion[3]) + map_prop_param[periodicity].append(idx) + else: + from rdkit import Chem + + rdmol = args.get("rdmol", None) + proper_patt = Chem.MolFromSmarts("[*:1]~[*:2]-[*:3]~[*:4]") + propers = rdmol.GetSubstructMatches(proper_patt) + matches_dict = proper_matcher.matchSmirks(rdmol) + for match in propers: + torsion = (match[3], match[2], match[1], match[0]) if match[2] < match[1] else match + try: + nnode = matches_dict[torsion] + ifFound = True + n_matched_props += 1 + except KeyError: + ifFound = False + + if not ifFound: + continue + + for periodicity in range(1, self.max_pred_prop + 1): + idx = findItemInList(nnode, self.meta['prop_nodeidx'][f"{periodicity}"]) + if idx < 0: + continue + map_prop_atom1[periodicity].append(torsion[0]) + map_prop_atom2[periodicity].append(torsion[1]) + map_prop_atom3[periodicity].append(torsion[2]) + map_prop_atom4[periodicity].append(torsion[3]) + map_prop_param[periodicity].append(idx) + + # Improper Torsions impr_matcher = TypeMatcher(self.fftree, "PeriodicTorsionForce/Improper") try: @@ -329,47 +405,69 @@ def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): "ordering")[0] except KeyError as e: ordering = "default" + map_impr_atom1 = {i: [] for i in range(1, self.max_pred_impr + 1)} map_impr_atom2 = {i: [] for i in range(1, self.max_pred_impr + 1)} map_impr_atom3 = {i: [] for i in range(1, self.max_pred_impr + 1)} map_impr_atom4 = {i: [] for i in range(1, self.max_pred_impr + 1)} map_impr_param = {i: [] for i in range(1, self.max_pred_impr + 1)} n_matched_imprs = 0 - for impr in data.impropers: - match = impr_matcher.matchImproper(impr, data, ordering=ordering) - if match is not None: - (a1, a2, a3, a4, nnode) = match + + if not impr_matcher.useSmirks: + for impr in data.impropers: + match = impr_matcher.matchImproper(impr, data, ordering=ordering) + if match is not None: + (a1, a2, a3, a4, nnode) = match + n_matched_imprs += 1 + # find terms for node + for periodicity in range(1, self.max_pred_impr + 1): + idx = findItemInList( + nnode, self.meta[f"impr_nodeidx"][f"{periodicity}"]) + if idx < 0: + continue + if ordering == 'smirnoff': + # Add all torsions in trefoil + map_impr_atom1[periodicity].append(a1) + map_impr_atom2[periodicity].append(a2) + map_impr_atom3[periodicity].append(a3) + map_impr_atom4[periodicity].append(a4) + map_impr_param[periodicity].append(idx) + map_impr_atom1[periodicity].append(a1) + map_impr_atom2[periodicity].append(a3) + map_impr_atom3[periodicity].append(a4) + map_impr_atom4[periodicity].append(a2) + map_impr_param[periodicity].append(idx) + map_impr_atom1[periodicity].append(a1) + map_impr_atom2[periodicity].append(a4) + map_impr_atom3[periodicity].append(a2) + map_impr_atom4[periodicity].append(a3) + map_impr_param[periodicity].append(idx) + else: + map_impr_atom1[periodicity].append(a1) + map_impr_atom2[periodicity].append(a2) + map_impr_atom3[periodicity].append(a3) + map_impr_atom4[periodicity].append(a4) + map_impr_param[periodicity].append(idx) + else: + rdmol = args.get("rdmol", None) + + if rdmol is None: + raise DMFFException("No rdkit.Chem.Mol object is provided") + + matches_dict = impr_matcher.matchSmirksImproper(rdmol) + for torsion, nnode in matches_dict.items(): n_matched_imprs += 1 - # find terms for node - for periodicity in range(1, self.max_pred_impr + 1): - idx = findItemInList( - nnode, self.meta[f"impr_nodeidx"][f"{periodicity}"]) + for periodicity in range(1, self.max_pred_impr+ 1): + idx = findItemInList(nnode, self.meta['impr_nodeidx'][f"{periodicity}"]) if idx < 0: continue - if ordering == 'smirnoff': - # Add all torsions in trefoil - map_impr_atom1[periodicity].append(a1) - map_impr_atom2[periodicity].append(a2) - map_impr_atom3[periodicity].append(a3) - map_impr_atom4[periodicity].append(a4) - map_impr_param[periodicity].append(idx) - map_impr_atom1[periodicity].append(a1) - map_impr_atom2[periodicity].append(a3) - map_impr_atom3[periodicity].append(a4) - map_impr_atom4[periodicity].append(a2) - map_impr_param[periodicity].append(idx) - map_impr_atom1[periodicity].append(a1) - map_impr_atom2[periodicity].append(a4) - map_impr_atom3[periodicity].append(a2) - map_impr_atom4[periodicity].append(a3) - map_impr_param[periodicity].append(idx) - else: - map_impr_atom1[periodicity].append(a1) - map_impr_atom2[periodicity].append(a2) - map_impr_atom3[periodicity].append(a3) - map_impr_atom4[periodicity].append(a4) - map_impr_param[periodicity].append(idx) - + map_impr_atom1[periodicity].append(torsion[0]) + map_impr_atom2[periodicity].append(torsion[1]) + map_impr_atom3[periodicity].append(torsion[2]) + map_impr_atom4[periodicity].append(torsion[3]) + map_impr_param[periodicity].append(idx) + + # Sum proper and improper torsions props = [ PeriodicTorsionJaxForce(jnp.array(map_prop_atom1[p], dtype=int), jnp.array(map_prop_atom2[p], dtype=int), @@ -417,7 +515,7 @@ def getJaxPotential(self): class NonbondedJaxGenerator: - def __init__(self, ff): + def __init__(self, ff: Hamiltonian): self.name = "NonbondedForce" self.ff = ff self.fftree = ff.fftree @@ -431,6 +529,9 @@ def __init__(self, ff): self.ra2idx = {} self.idx2rai = {} + self.useBCC = False + self.useVsite = False + def extract(self): self.from_residue = self.fftree.get_attribs( "NonbondedForce/UseAttributeFromResidue", "name") @@ -442,6 +543,7 @@ def extract(self): for prm in self.from_force: vals = self.fftree.get_attribs("NonbondedForce/Atom", prm) self.paramtree[self.name][prm] = jnp.array(vals) + # Build per-atom array for from_residue residues = self.fftree.get_nodes("Residues/Residue") resvals = {k: [] for k in self.from_residue} @@ -458,6 +560,7 @@ def extract(self): resvals[prm].extend(atomval) for prm in self.from_residue: self.paramtree[self.name][prm] = jnp.array(resvals[prm]) + # Build coulomb14scale and lj14scale coulomb14scale, lj14scale = self.fftree.get_attribs( "NonbondedForce", ["coulomb14scale", "lj14scale"])[0] @@ -465,6 +568,18 @@ def extract(self): [coulomb14scale]) self.paramtree[self.name]["lj14scale"] = jnp.array([lj14scale]) + # Build BondChargeCorrection + bccs = self.fftree.get_attribs("NonbondedForce/BondChargeCorrection", "bcc") + self.paramtree[self.name]['bcc'] = jnp.array(bccs).reshape(-1, 1) + self.useBCC = len(bccs) > 0 + + # Build VirtualSite + vsite_types = self.fftree.get_attribs("NonbondedForce/VirtualSite", "vtype") + self.paramtree[self.name]['vsite_types'] = jnp.array(vsite_types, dtype=int) + vsite_distance = self.fftree.get_attribs("NonbondedForce/VirtualSite", "distance") + self.paramtree[self.name]['vsite_distances'] = jnp.array(vsite_distance) + self.useVsite = len(vsite_types) > 0 + def overwrite(self): # write coulomb14scale self.fftree.set_attrib("NonbondedForce", "coulomb14scale", @@ -490,9 +605,18 @@ def overwrite(self): [d for d in data if d[0] == resnode.attrs["name"]], key=lambda x: x[1]) resnode.set_attrib("Atom", prm, [t[2] for t in tmp]) - - def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, - args): + + # write BCC + if self.useBCC: + self.fftree.set_attrib( + "NonbondedForce/BondChargeCorrection", "bcc", + self.paramtree[self.name]['bcc'] + ) + + def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, args): + # Build Covalent Map + self.covalent_map = build_covalent_map(data, 6) + methodMap = { app.NoCutoff: "NoCutoff", app.CutoffPeriodic: "CutoffPeriodic", @@ -513,7 +637,6 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, mscales_lj = mscales_lj.at[2].set( self.paramtree[self.name]["lj14scale"][0]) - # Coulomb: only support PME for now # set PBC if nonbondedMethod not in [app.NoCutoff, app.CutoffNonPeriodic]: ifPBC = True @@ -521,20 +644,73 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, ifPBC = False nbmatcher = TypeMatcher(self.fftree, "NonbondedForce/Atom") - # load LJ from types - maps = {} - for prm in self.from_force: - maps[prm] = [] - for atom in data.atoms: - atype = data.atomType[atom] - ifFound, _, nnode = nbmatcher.matchGeneral([atype]) - if not ifFound: - raise DMFFException( - "AtomType of %s mismatched in NonbondedForce" % - (str(atom))) - maps[prm].append(nnode) - maps[prm] = jnp.array(maps[prm], dtype=int) + + rdmol = args.get("rdmol", None) + + if self.useVsite: + vsitematcher = TypeMatcher(self.fftree, "NonbondedForce/VirtualSite") + vsite_matches_dict = vsitematcher.matchSmirksNoSort(rdmol) + vsiteObj = VirtualSite(vsite_matches_dict) + + def addVsiteFunc(pos, params): + func = vsiteObj.getAddVirtualSiteFunc() + newpos = func(pos, params[self.name]['vsite_types'], params[self.name]['vsite_distances']) + return newpos + + self._addVsiteFunc = addVsiteFunc + rdmol = vsiteObj.addVirtualSiteToMol(rdmol) + self.vsiteObj = vsiteObj + + # expand covalent map + ori_dim = self.covalent_map.shape[0] + new_dim = ori_dim + len(vsite_matches_dict) + cov_map = np.zeros((new_dim, new_dim), dtype=int) + cov_map[:ori_dim, :ori_dim] += np.array(self.covalent_map, dtype=int) + + map_to_parents = np.arange(new_dim) + for i, match in enumerate(vsite_matches_dict.keys()): + map_to_parents[ori_dim + i] = match[0] + for i in range(len(vsite_matches_dict)): + parent_i = map_to_parents[ori_dim + i] + for j in range(new_dim): + parent_j = map_to_parents[j] + cov_map[ori_dim + i, j] = cov_map[parent_i, parent_j] + cov_map[j, ori_dim + i] = cov_map[parent_j, parent_i] + # keep diagonal 0 + cov_map[ori_dim + i, ori_dim + i] = 0 + # keep vsite and its parent atom 1 + cov_map[parent_i, ori_dim + i] = 1 + cov_map[ori_dim + i, parent_i] = 1 + self.covalent_map = jnp.array(cov_map) + + # Load Lennard-Jones parameters + maps = {} + if not nbmatcher.useSmirks: + for prm in self.from_force: + maps[prm] = [] + for atom in data.atoms: + atype = data.atomType[atom] + ifFound, _, nnode = nbmatcher.matchGeneral([atype]) + if not ifFound: + raise DMFFException( + "AtomType of %s mismatched in NonbondedForce" % + (str(atom))) + maps[prm].append(nnode) + maps[prm] = jnp.array(maps[prm], dtype=int) + else: + lj_matches_dict = nbmatcher.matchSmirks(rdmol) + for prm in self.from_force: + maps[prm] = [] + for i in range(rdmol.GetNumAtoms()): + try: + maps[prm].append(lj_matches_dict[(i,)]) + except KeyError as e: + raise DMFFException( + f"No parameter for atom {i}" + ) + maps[prm] = jnp.array(maps[prm], dtype=int) + for prm in self.from_residue: maps[prm] = [] for atom in data.atoms: @@ -542,10 +718,56 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, aidx = data.atomTemplateIndexes[atom] resname, aname = templateName, atom.name maps[prm].append(self.ra2idx[(resname, aidx)]) + + # Virtual Site + if self.useVsite: + # expand charges + chg = jnp.zeros( + (len(self.paramtree[self.name]['charge']) + len(vsite_matches_dict),), + dtype=self.paramtree[self.name]['charge'].dtype + ) + self.paramtree[self.name]['charge'] = chg.at[:len(self.paramtree[self.name]['charge'])].set( + self.paramtree[self.name]['charge'] + ) + maps_chg = [int(x) for x in maps['charge']] + for i in range(len(vsite_matches_dict)): + maps_chg.append(len(maps['charge']) + i) + maps['charge'] = jnp.array(maps_chg, dtype=int) + + # BCC parameters + if self.useBCC: + bccmatcher = TypeMatcher(self.fftree, "NonbondedForce/BondChargeCorrection") + + if bccmatcher.useSmirks: + bcc_matches_dict = bccmatcher.matchSmirksNoSort(rdmol) + self.top_mat = np.zeros((rdmol.GetNumAtoms(), self.paramtree[self.name]['bcc'].shape[0])) + + for bond in rdmol.GetBonds(): + beginAtomIdx = bond.GetBeginAtomIdx() + endAtomIdx = bond.GetEndAtomIdx() + query1, query2 = (beginAtomIdx, endAtomIdx), (endAtomIdx, beginAtomIdx) + if query1 in bcc_matches_dict: + nnode = bcc_matches_dict[query1] + self.top_mat[query1[0], nnode] += 1 + self.top_mat[query1[1], nnode] -= 1 + elif query2 in bcc_matches_dict: + nnode = bcc_matches_dict[query2] + self.top_mat[query2[0], nnode] += 1 + self.top_mat[query2[1], nnode] -= 1 + else: + raise DMFFException( + f"No BCC parameter for bond between Atom{beginAtomIdx} and Atom{endAtomIdx}" + ) + else: + raise DMFFException( + "Only SMIRKS-based parametrization is supported for BCC" + ) + else: + self.top_mat = None + + # NBFIX map_nbfix = [] - map_nbfix = np.array(map_nbfix, dtype=int).reshape((-1, 2)) - - self.covalent_map = build_covalent_map(data, 6) + map_nbfix = jnp.array(map_nbfix, dtype=jnp.int32).reshape(-1, 2) if unit.is_quantity(nonbondedCutoff): r_cut = nonbondedCutoff.value_in_unit(unit.nanometer) @@ -573,7 +795,6 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, self.coeff_method) map_lj = jnp.array(maps["sigma"]) - map_nbfix = jnp.array(map_nbfix) map_charge = jnp.array(maps["charge"]) # Free Energy Settings # @@ -668,15 +889,17 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, # use Reaction Field coulforce = CoulReactionFieldForce(r_cut, map_charge, - isPBC=ifPBC) + isPBC=ifPBC, + topology_matrix=self.top_mat) if nonbondedMethod is app.NoCutoff: # use NoCutoff - coulforce = CoulNoCutoffForce(map_charge) + coulforce = CoulNoCutoffForce(map_charge, topology_matrix=self.top_mat) else: coulforce = CoulombPMEForce(r_cut, map_charge, kappa, - (K1, K2, K3)) + (K1, K2, K3), topology_matrix=self.top_mat) else: assert nonbondedMethod is app.PME, "Only PME is supported in free energy calculations" + assert not self.useBCC, "BCC usage in free energy calculations is not supported yet" coulforce = CoulombPMEFreeEnergyForce(r_cut, map_charge, kappa, (K1, K2, K3), @@ -703,8 +926,13 @@ def potential_fn(positions, box, pairs, params): params[self.name]["sigma"], params[self.name]["epsfix"], params[self.name]["sigfix"], mscales_lj) - coulE = coulenergy(positions, box, pairs, - params[self.name]["charge"], mscales_coul) + + if not self.useBCC: + coulE = coulenergy(positions, box, pairs, + params[self.name]["charge"], mscales_coul) + else: + coulE = coulenergy(positions, box, pairs, + params[self.name]["charge"], params[self.name]["bcc"], mscales_coul) if useDispersionCorrection: ljDispEnergy = ljDispEnergyFn(box, @@ -749,6 +977,26 @@ def potential_fn(positions, box, pairs, params, vdwLambda, def getJaxPotential(self): return self._jaxPotential + def getAddVsiteFunc(self): + """ + Get function to add coordinates for virtual sites + """ + return self._addVsiteFunc + + def getVsiteObj(self): + """ + Get `dmff.classical.vsite.VirtualSite` object + """ + if self.useVsite: + return self.vsiteObj + else: + return None + + def getTopologyMatrix(self): + """ + Get topology Matrix + """ + return self.top_mat dmff.api.jaxGenerators["NonbondedForce"] = NonbondedJaxGenerator diff --git a/docs/assets/arch.svg b/docs/assets/arch.svg new file mode 100644 index 000000000..f033f9175 --- /dev/null +++ b/docs/assets/arch.svg @@ -0,0 +1,121 @@ + + + + + + + + + + + + + + + + + +ForceField.xml + + +d +mff.Hamiltonian + + +o +penmm.Topology + + + +Force Generators + + + +createPotential + + + +Differentiable +Parameters + + +Init +Calculators + + + + + +potential_fn + + +Positions + + +Pairs + + + + +Input + + + +grad_potential_fn + +j +ax.grad + + + + + + +Forces + + +Virial + + +dVdl + + +Param Grad + + +Energy + +Frontend +Backend + + +Bond + + +Angle + + +Torsion + + +vdW + + +Coulomb + + +MPID +- +like + + + +dmff.NeighborList + + + + +Box + + + diff --git a/docs/assets/clpy.png b/docs/assets/clpy.png new file mode 100644 index 0000000000000000000000000000000000000000..4a2abebc5e0022d581d6aa85201e66a69bfd89c4 GIT binary patch literal 144857 zcmeEui9eL<`@f{(w8#=I7+IpMCCN6U(2z=^L}-yMA;!*(v|7s8G9^qILW=Ch*iI=S zChKG`+ZYUHj2Xt@cTeXypZa{hzyIL$dQJ0qW}f?b?(4pm_w~N6dm_)Cfp7g|_a8hw zJX=jojLz}!@S%8k*8B2r1ZUny&d_*x)}3%OG(2l+XefQw$IIF6rV|g3Vw~fZE5fGA zil47uy>jJqv(o-Qd;-ozL_9ioCG1mev-BULiPzN6oKjW2wS|9n9ewAO!v_}pABPJW 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z?hR2t4xVOB^>`t#e2T?R6b6ehNkU*=rUJcdSLr%@ znApxfC$!tGpYEa$i8$Zt64zgs0|gBZFlt6nyV(}hC07t?FwNznTEg(+;_2sMjT653 z-zh`igb)dlAIJ>cv@})2`K>wt$@wKbi~`~x=!no3t3zZqi-65Du@s*}M-vcsFGfhD zKLIT)-rd(+;Q25LZ zNmB>r+vy{%K%*tX?*d3NS3nJd$8Igz{Lj!8;A?dX;V_A#m$ET4@ud#TfUCUA6m)4b zy&}wP#0$npAVLYp6izOYh&0Xm=S9%5a(@NHVU+2zlMOJ#3D_~@B_zZfQxb%2&AG-x z`mg`~{TFWdJ%M6D)inIiZ{5U;Lh=|5LRCK>}16)XoY zn*Y2N#A%W6>SohIkk0%)0OT8io98xe@+~_0^INsWHp8oXeK96KzjYJpFUCZs2!vKY zU1YBq&;k@bPv-xg2P|Vt1$!y}pWn(I2jsjZ`xOJee{Rag7f_smJBfO4So+gdVQB2| zs_QV}^3PL-)J7LV&3@bvcJ`kx;tFxz#v<8``tN!C3i03J{}tkYABJD6_@C$I|IbG8 aUF*@8=9Pzsm)keNKcb!~pVE(`O;A(- literal 0 HcmV?d00001 diff --git a/docs/dev_guide/arch.md b/docs/dev_guide/arch.md index 4b1aa8c62..d31543c90 100644 --- a/docs/dev_guide/arch.md +++ b/docs/dev_guide/arch.md @@ -1,6 +1,6 @@ # 2. Software architecture -![arch](../assets/arch.png) +![arch](../assets/arch.svg) The overall architechture of DMFF can be divided into two parts: 1. parser & typing and 2. calculators. We usually refer to the former as the *frontend* and the latter as the *backend* for ease of description. diff --git a/docs/gen_ref_pages.py b/docs/gen_ref_pages.py index 77fbb0a3c..ff00dc02c 100644 --- a/docs/gen_ref_pages.py +++ b/docs/gen_ref_pages.py @@ -7,6 +7,9 @@ nav = mkdocs_gen_files.Nav() for path in sorted(Path("dmff").rglob("*.py")): # + + if path.name.startswith("_"): + continue module_path = path.relative_to('dmff').with_suffix("") # diff --git a/docs/index.md b/docs/index.md index 5406747fb..d66fa2f09 100644 --- a/docs/index.md +++ b/docs/index.md @@ -1,25 +1,47 @@ # DMFF +[![doi:10.26434/chemrxiv-2022-2c7gv](https://img.shields.io/badge/DOI-10.26434%2Fchemrxiv--2022--2c7gv-blue)](https://doi.org/10.26434/chemrxiv-2022-2c7gv) + +## About DMFF + **DMFF** (**D**ifferentiable **M**olecular **F**orce **F**ield) is a Jax-based python package that provides a full differentiable implementation of molecular force field models. This project aims to establish an extensible codebase to minimize the efforts in force field parameterization, and to ease the force and virial tensor evaluations for advanced complicated potentials (e.g., polarizable models with geometry-dependent atomic parameters). Currently, this project mainly focuses on the molecular systems such as: water, biological macromolecules (peptides, proteins, nucleic acids), organic polymers, and small organic molecules (organic electrolyte, drug-like molecules) etc. We support both the conventional point charge models (OPLS and AMBER like) and multipolar polarizable models (AMOEBA and MPID like). The entire project is backed by the XLA technique in JAX, thus can be "jitted" and run in GPU devices much more efficiently compared to normal python codes. The behavior of organic molecular systems (e.g., protein folding, polymer structure, etc.) is often determined by a complex effect of many different types of interactions. The existing organic molecular force fields are mainly empirically fitted and their performance relies heavily on error cancellation. Therefore, the transferability and the prediction power of these force fields are insufficient. For new molecules, the parameter fitting process requires essential manual intervention and can be quite cumbersome. In order to automate the parametrization process and increase the robustness of the model, it is necessary to apply modern AI techniques in conventional force field development. This project serves for this purpose by utilizing the automatic differentiable programming technique to develop a codebase, which allows a more convenient incorporation of modern AI optimization techniques. It also helps the realization of many exciting functions including (but not limited to): hybrid machine learning/force field models and parameter optimization based on trajectory. +### License and credits + +The project DMFF is licensed under [GNU LGPL v3.0](LICENSE). If you use this code in any future publications, please cite this using `Wang X, Li J, Yang L, Chen F, Wang Y, Chang J, et al. DMFF: An Open-Source Automatic +Differentiable Platform for Molecular Force Field +Development and Molecular Dynamics +Simulation. ChemRxiv. Cambridge: Cambridge Open Engage; 2022; This content is a preprint and has not been peer-reviewed. + ## User Guide + [1. Introduction](user_guide/introduction.md) + [2. Installation](user_guide/installation.md) -+ [3. Compute energy and forces](user_guide/compute.md) -+ [4. Compute gradients with auto differentiable framework](user_guide/auto_diff.md) -+ [5. Theories](user_guide/theory.md) -+ [6. Introduction to force field xml files](user_guide/xml_spec.md) ++ [3. Basic usage](user_guide/usage.md) ++ [4. XML format force field](user_guide/xml_spec.md) ++ [5. Theory](user_guide/theory.md) ## Developer Guide + [1. Introduction](dev_guide/introduction.md) -+ [2. Architecture](dev_guide/arch.md) -+ [3. Convention](dev_guide/convention.md) - -## Modules -+ [1. ADMP](modules/admp.md) ++ [2. Software architecture](dev_guide/arch.md) ++ [3. Coding conventions](dev_guide/convention.md) ++ [4. Document writing](dev_guide/write_docs.md) + +## Code Structure +The code is organized as follows: + ++ `examples`: demos presented in Jupyter Notebook. ++ `docs`: documentation. ++ `package`: files for constructing packages or images, such as conda recipe and docker files. ++ `tests`: unit tests. ++ `dmff`: DMFF python codes ++ `dmff/admp`: source code of automatic differentiable multipolar polarizable (ADMP) force field module. ++ `dmff/classical`: source code of classical force field module. ++ `dmff/common`: source code of common functions, such as neighbor list. ++ `dmff/generators`: source code of force generators. ++ `dmff/sgnn`: source of subgragh neural network force field model. ## Support and Contribution diff --git a/docs/user_guide/installation.md b/docs/user_guide/installation.md index d4b3c4687..d4cd73550 100644 --- a/docs/user_guide/installation.md +++ b/docs/user_guide/installation.md @@ -17,6 +17,10 @@ pip install jax-md==0.2.0 ```bash conda install -c conda-forge openmm==7.7.0 ``` ++ Install [RDKit](https://www.rdkit.org/) (required for SMIRKS-based parametrization): +```bash +conda install -c conda-forge rdkit +``` ## 2.2 Install DMFF from Source Code One can download the DMFF source code from github: ```bash diff --git a/docs/user_guide/theory.md b/docs/user_guide/theory.md index 720476852..34e4928b7 100644 --- a/docs/user_guide/theory.md +++ b/docs/user_guide/theory.md @@ -10,7 +10,7 @@ DMFF project aims to implement organic molecular force fields using a differenti All interations involved in DMFF are briefly introduced below and the users are encouraged to read the references for more mathematical details: -## Electrostatic Interaction +## 5.1 Electrostatic Interaction The electrostatic interaction between two atoms can be described using multipole expansion, in which the electron cloud of an atom can be expanded as a series of multipole moments including charges, dipoles, quadrupoles, and octupoles etc. If only the charges (zero-moment) are considered, it is reduced to the point charge model in classical force fields: @@ -33,7 +33,7 @@ $$0, 10, 1c, 1s, 20, 21c, 21s, 22c, 22s, ...$$ The $T_{tu}^{AB}$ represents the interaction tensor between multipoles. The mathematical expression of these tensors can be found in the appendix F of Ref 1. The user can also find the conversion rule between different representations in Ref 1 & 5. -## Coordinate System for Multipoles +## 5.2 Coordinate System for Multipoles Different to charges, the definition of multipole moments depends on the coordinate system. The exact value of the moment tensor will be rotated in accord to different coordinate systems. There are three types of frames involved in DMFF, each used in a different scenario: @@ -44,7 +44,7 @@ Different to charges, the definition of multipole moments depends on the coordin - Quasi internal frame, aka. QI frame: this frame is defined for each pair of interaction sites, in which the z-axis is pointing from one site to another. In this frame, the real-space interaction tensor ($T_{tu}^{AB}$) can be greatly simplified due to symmetry. We thus use this frame in the real space calculation of PME. -## Polarization Interaction +## 5.3 Polarization Interaction DMFF supports polarizable force fields, in which the dipole moment of the atom can respond to the change of the external electric field. In practice, each atom has not only permanent multipoles $Q_t$, but also induced dipoles $U_{ind}$. The induced dipole-induced dipole and induced dipole-permanent multipole interactions needs to be damped at short-range to avoid polarization catastrophe. In DMFF, we use the Thole damping scheme identical to MPID (ref 6), which introduces a damping width ($a_i$) for each atom $i$. The damping function is then computed and applied to the corresponding interaction tensor. Taking $U_{ind}$-permanent charge interaction as an example, the definition of damping function is: @@ -76,7 +76,7 @@ where the off-diagonal term of $K$ matrix is induced-induced dipole interaction, In the current version, we temporarily assume that the polarizability is spherically symmetric, thus the polarizability $\alpha_i$ is a scalar, not a tensor. **Thus the inputs (`polarizabilityXX, polarizabilityYY, polarizabilityZZ`) in the xml API is averaged internally**. In future, it is relatively simple to relax this restriction: simply change the reciprocal of the polarizability to the inverse of the matrix when calculating the diagonal terms of the $K$ matrix. -## Dispersion Interaction +## 5.4 Dispersion Interaction In ADMP, we assume that the following expansion is used for the long-range dispersion interaction: @@ -96,7 +96,7 @@ In ADMP, this long-range dispersion is computed using PME (*vida infra*), just a In the classical module, dispersions are treated as short-range interactions using standard cutoff scheme. -## Long-Range Interaction with PME +## 5.5 Long-Range Interaction with PME The long-range potential includes electrostatic, polarization, and dispersion (in ADMP) interactions. Taking charge-charge interaction as example, the interaction decays in the form of $O(\frac{1}{r})$, and its energy does not converge with the increase of cutoff distance. The multipole electrostatics and dispersion interactions also converge slow with respect to cutoff distance. We therefore use Particle Meshed Ewald(PME) method to calculate these interactions. @@ -141,7 +141,7 @@ where the user needs to specify the cutoff distance $r_c$ when building the neig In the current version, the dispersion PME calculator uses the same parameters as in electrostatic PME. -## Short-Range Interaction +## 5.6 Short-Range Interaction Short-range pair interaction refers to all interactions with the following form: @@ -161,13 +161,14 @@ v(r)=\frac{C^{12}}{r^{12}} $$ - Tang-Tonnies Damping: damping function for short-range electrostatic and dispersion energies. + $$ - f_n(r, \beta) = 1 - e^{-\beta r}\sum_{k=0}^n {\frac{(\beta r)^k}{k!}} +f_n(r,\beta)=1-e^{-\beta r} \sum_{k=0}^{n}\frac{(\beta r)^k}{k!} $$ In ADMP, the user can define a pairwise kernel function $f(dr)=f(dr, m, a_i,a_j,b_i,b_j,\dots)$ ($a_i, b_i$ are atomic parameters), then use `generate_pairwise_interaction` to raise the kernel function into an energy calculator (see details in ADMP manual). -## Combination Rule +## 5.7 Combination Rule For most traditional force fields, pairwise parameters between interacting particles are determined by atomic parameters. This mathematical relationship is called the combination rule. For example, in the calculation of LJ potential, the following combination rule may be used: @@ -181,7 +182,7 @@ $$ In ADMP module, we do not make any assumptions about the specific mathematical forms of the combination rule and $v(r)$. Users need to write them in the definition of the pairwise kernel function. -## Neighbor List +## 5.8 Neighbor List All DMFF real space calculations depends on neighbor list (or "pair list" as we sometimes call in DMFF). Its purpose is to keep a record of all the "neighbors" within a certain distance of the central atom, thus avoiding to go over all pairs explicitly. @@ -189,7 +190,7 @@ In DMFF, we use external code ([jax-md](https://github.com/google/jax-md)) to bu Since the pair list only provides atom **id** information, it does not take part in the differentiation process, so it can be fed in as a normal numpy array (instead of a jax numpy array). -## Topological scaling +## 5.9 Topological scaling In order to avoid double-counting with the bonding term, we often need to scale the non-bonding interactions between two atoms that are topologically connected. The scaling factor depends on the topological distance between the two atoms. We define two atoms separated by one bond as "1-2" interaction, and those separated by two bonds as "1-3" interaction, and so on. For example, in the OPLS-AA force field, all "1-2" nonbonding interactions are turned off completely, while all "1-3" non-bonding interactions are scaled by 50%. DMFF supports such feature, and important variables related to topological scaling include: @@ -200,34 +201,36 @@ In order to avoid double-counting with the bonding term, we often need to scale - `pScales`/`dScales`: similar to `mScales`, but only related to polarizable calculations. They are scaling factors for induced-perm and induced-induced interactions, respectively. -## General Many-Body Interactions (such as ML force field) +## 5.10 General Many-Body Interactions - TODO: +(such as ML force field) TBA -## Bonding Interaction +## 5.11 Bonded Interaction Intramolecular bonding interactions refer to all interactions that depend on internal coordinates (IC), such as bonds, angles, and dihedrals, etc. - * Harmonic Bonding Terms ++ Harmonic Bonding Terms + The definition of the bonding term in DMFF is the same as in OpenMM. For each bond, we have: + $$ E=\frac{1}{2}k(x-x_0)^2 $$ - Note prefactor $1/2$ before the force constant. - * Harmonic Angle Terms - we have: ++ Harmonic Angle Terms + $$ E=\frac{1}{2} k\left(\theta-\theta_{0}\right)^{2} $$ - * Dihedral Terms ++ Dihedral Terms + 1. Proper dihedral 2. Improper dihedral - * Multi IC coupling term ++ Multi IC coupling term -## Typification +## 5.12 Typification Before energy calculation, atomic and IC parameters (such as charge, multipole moment, dispersion coefficient, polarizability, force constant of each bond and angle, etc.) need to be assigned first. @@ -237,7 +240,7 @@ In DMFF, the input parameters that need to be optimized are called **force field The design of the high-level DMFF API is based on the existing framework of OpenMM. DMFF needs to keep the derivation chain uninterrupted when dispatching the force field params into atomic params. Therefore, maintaining the basic design logic of OpenMM, we rewrite the typification part of OpenMM using Jax. Briefly speaking, OpenMM/DMFF requires the users to clearly define the type of each atom in each residue and the connection mode between atoms in residue templates. Then the residue templates are used to match the PDB file to typify the whole system. See the following [documents](../dev_guide/arch.MD) for details. -## References +## 5.13 References 1. [Anthony's book](https://oxford.universitypressscholarship.com/view/10.1093/acprof:oso/9780199672394.001.0001/acprof-9780199672394) 2. [The Multipolar Ewald paper in JCTC: J. Chem. Theory Comput. 2015, 11, 2, 436–450](https://pubs.acs.org/doi/abs/10.1021/ct5007983) diff --git a/docs/user_guide/usage.md b/docs/user_guide/usage.md index 8f6b00a82..4eeefbf34 100644 --- a/docs/user_guide/usage.md +++ b/docs/user_guide/usage.md @@ -1,4 +1,5 @@ # 3. Basic usage +This chapter will introduce some basic usage of DMFF. All scripts can be found in `examples/` directory in which Jupyter notebook-based demos are provided. ## 3.1 Compute energy DMFF uses OpenMM to parse input files, including coordinates file, topology specification file and force field parameter file. Then, the core class `Hamiltonian` inherited from `openmm.ForceField` will be initialized and the method `createPotential` will be called to create differentiable potential energy functions for different energy terms. Take parametrzing an organic moleclue with GAFF2 force field as an example: ```python @@ -81,7 +82,7 @@ force = -pos_grad_func(positions, box, pairs, params) ## 3.3 Compute parametric gradients Similarly, the derivative of energy with regard to force field parameters can also be computed easily. -``` +```python param_grad_func = jax.grad(nbfunc, argnums=-1) pgrad = param_grad_func(positions, box, pairs, params) print(pgrad["NonbondedForce"]["charge"]) @@ -103,3 +104,102 @@ print(pgrad["NonbondedForce"]["charge"]) 485.1427 512.1267 558.55896 560.4667 562.812 333.74194 ] ``` + +## 3.4 Parametrize molecules with SMIRKS-based force field +### 3.4.1 Background +Besides atom-typing based methods, DMFF also supports assigning force field parameters with [SMIRKS](https://www.daylight.com/dayhtml/doc/theory/theory.smirks.html). SMIRKS is an extenstion of [SMARTS](https://www.daylight.com/dayhtml/doc/theory/theory.smarts.html) language which allows users not only to specify chemical substructures with certain patterns, but also to numerically tag the matched atoms for assigning parameters. This approach avoid the duplicate atom-typing definition process, which enables new parameters to be easily introduced to existing force field parameters sets. [OpenFF](https://github.com/openforcefield/openff-toolkit)[[1-2]](#sminorff) series are examples of SMIRKS-based force fields for organic molecules. + +![smirks](../assets/smirks.png) +

      Fig. 1 Illustration of matching chemical substructures with SMIRKS language. Adapted from [[1]](#sminorff).
      + +### 3.4.2 Parametrize molecules with SMIRKS by DMFF +The SMIRKS pattern matching is supported by RDKit package, which can be install with conda: +```bash +conda install rdkit -c conda-forge +``` +To begin with, we need a molecule encoded in `rdkit.Chem.Mol` object. As an example, we will load a N-methylacetamide molecule defined in `examples/smirks/C3H7NO.mol`: +```python +from rdkit import Chem +from dmff import Hamiltonian + +mol = Chem.MolFromMolFile("C3H7NO.mol", removeHs=False) # hydrogens must be preserved +``` +Then load force field parameters in xml format. Instuctions about how to write a SMIRKS-based force field XML file can be found in the [Chapter 4](xml_spec.md). + +```python +h_smk = Hamiltonian("C3H7NO.xml", noOmmSys=True) +``` +Note that the argument `noOmmSys` is set to `False` so that DMFF will not create an openmm system, as `openmm` does not support SMIRKS-based force field definitions. + +Build an openmm topology and parametrize the molecule to create differentiable potential energy functions: +```python +top = h_smk.buildTopologyFromMol(mol) +potObj = h_smk.createPotential(top, rdmol=mol) +``` +So far, we can utilize this `dmff.Potential` object to calculate energy and forces as we did in the previous sections. + +### 3.4.3 Bond Charge Correction (BCC) and Virtual Sites +Bond charge correction[[3-4]](#bcc) is an approach to obtain high-accuracy atomic partial charges (e.g. HF/6-31G* ESP-fit charges) by adopting corrections to low-accuracy atomic charges (e.g. AMI Mulliken charges). In order to ensure a zero of total correction values within a molecule, these correction parameters are usually defined based on bond types, which suggests that they can also be defined by SMIRKS patterns. + +Virtual sites are additional off-centered charged sites which are introduced to improve the desciption of electrostatic effects caused by sigma hole (halogen bond) or lone pairs. The positions of virtual sites are calculated directly by its parent atoms, not by integrating the equations of motion. This approach is well known for its application in TIP4P[[5]](#tip4p) and TIP5P[[6]](#opls4) water models, and it also proves to be useful in drug-like moelcular force fields like OPLS series[[7-8]](#opls3). Basically, the parameters to define a virtual site includes : where to add virtual sites, how the virtual sites' positions are determined and the charges. + +Not surprisingly, all these parameters can all be defined in SMIRKS pattern and as well as can be parsed with DMFF by adding terms in ``, such as: +```xml + + + + + + + + + +``` +In [Chapter 4](xml_spec.md), we will explain the meaning of these XML-format parameters in detail. Here, we will give a simple example to parametrize 2-chloropyridine with BCC parameters and virtual sites. + +As introduced above, we first load molecule and force field parameters. +```python +import jax.numpy as jnp +from rdkit import Chem +from dmff import Hamiltonian + +mol = Chem.MolFromMolFile("clpy.mol", removeHs=False) +h_vsite = Hamiltonian("clpy_vsite.xml", noOmmSys=True) +``` +Next, we build the dmff potential. We can see the BCC and virtual site parameters are successfully parsed. +```python +top = h_vsite.buildTopologyFromMol(mol) +potObj = h_vsite.createPotential(top, rdmol=mol) +``` + +Then we can add virtual sites to the molecule and obtain a new `rdkit.Chem.Mol` object. +```python +mol_vsite = h_vsite.addVirtualSiteToMol(rdmol, h_vsite.getParameters()) +Chem.MolToMolFile(mol_vsite, "clpy_vsite.mol") +``` +By dumping this molecule to mol file and visualize it, we can see that as expected, two virtual sites are added along the bond between aromatic carbon (arC) and chloroine and also along the bisector of the arC-N-arC angle. +![clpy](../assets/clpy.png) + +Alternatively, we can also add coordinates of virtual sites by taking atomic positions matrix as an input. +```python +pos = jnp.array(mol.GetConformer().GetPositions()) / 10 # convert angstrom to nm +pos_vsite = h_vsite.addVirtualSiteCoords(pos, h_vsite.getParameters()) +``` + +## 3.5 Reference +
      +- [1] [Mobley, David L., et al. "Escaping atom types in force fields using direct chemical perception." Journal of chemical theory and computation 14.11 (2018): 6076-6092.](https://doi.org/10.1021/acs.jctc.8b00640) +
      +- [2] [Qiu, Yudong, et al. "Development and Benchmarking of Open Force Field v1. 0.0—the Parsley Small-Molecule Force Field." Journal of Chemical Theory and Computation 17.10 (2021): 6262-6280.](https://doi.org/10.1021/acs.jctc.1c00571) +
      +- [3] [Jakalian, Araz, et al. "Fast, efficient generation of high‐quality atomic charges. AM1‐BCC model: I. Method." Journal of computational chemistry 21.2 (2000): 132-146.](https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2<132::AID-JCC5>3.0.CO;2-P) +
      +- [4] [Jakalian, Araz, David B. Jack, and Christopher I. Bayly. "Fast, efficient generation of high‐quality atomic charges. AM1‐BCC model: II. Parameterization and validation." Journal of computational chemistry 23.16 (2002): 1623-1641.](https://doi.org/10.1002/jcc.10128) +
      +- [5] [Jorgensen, William L., et al. "Comparison of simple potential functions for simulating liquid water." The Journal of chemical physics 79.2 (1983): 926-935.](https://doi.org/10.1063/1.445869) +
      +- [6] [Mahoney, Michael W., and William L. Jorgensen. "A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions." The Journal of chemical physics 112.20 (2000): 8910-8922.](https://doi.org/10.1063/1.481505) +
      +- [7] [Harder, Edward, et al. "OPLS3: a force field providing broad coverage of drug-like small molecules and proteins." Journal of chemical theory and computation 12.1 (2016): 281-296.](https://doi.org/10.1021/acs.jctc.5b00864) +
      +- [8] [Lu, Chao, et al. "OPLS4: Improving force field accuracy on challenging regimes of chemical space." Journal of chemical theory and computation 17.7 (2021): 4291-4300.](https://doi.org/10.1021/acs.jctc.1c00302) \ No newline at end of file diff --git a/docs/user_guide/xml_spec.md b/docs/user_guide/xml_spec.md index 7386c6345..24f7aff09 100644 --- a/docs/user_guide/xml_spec.md +++ b/docs/user_guide/xml_spec.md @@ -1,22 +1,22 @@ -# 4. XML format force field +# 4. XML Format Force Field -The design of openmm force field file is quite modular and convenient to use. Unfortunately, only limited documentations are available right now to explain the details of the file format. Here, the format and the meaning of the OpenMM XML file are sorted in details in below. +DMFF utilizes XML format to describe force fields, which is compatitable with OpenMM. The design of such format is quite modular and convenient to use. Unfortunately, only limited documentations are available right now to explain the details of the file format. Here, the format and the meaning of the OpenMM XML file are sorted in details in below. Overall speaking, the typification process is composed by the following steps: 1. Build the residue topology (draw all bonds) according to the residue name. This is done by matching the residue template in the topology file. -2. Match the residue topology with the right parameter template. +2. Match the residue topology with corresponding parameter templates. 3. Use the information in the matched parameter template to define the potential function. More specifically, go over all forces (i.e., potential components), and for each force (e.g., the bond stretching potential), match all terms (e.g., find all bonds) and register these terms in the total potential. The files involved in this process are introduced below. -## Topology file +## 4.1 Topology File -Topology file is used to describe the bonding information of residues. Whenever a residue name is matched, the OpenMM topology module will add keys for atoms according to the information in the topology file. +Bonding information is necessary for DMFF to assign force field parameters correctly. Such information can be either provided by the PDB file (in `CONECT` keyword) or by the topology file in XML format. -An example of the residue topology XML file is as follows: +An example of the topology XML file of alanine is as follows: ```xml @@ -39,31 +39,24 @@ An example of the residue topology XML file is as follows: ``` -Where "-C" indicates an external bond between the "C" atom and the **previous** residue. During typification, the code will try to match all atoms in the topology template with the actual atoms in the real structure. Once a match is successful, the matched atom will be bonded accordingly. If the match fails, this template atom will be skipped. Therefore, the actual number of bonds in the matched structure can be less than the number of bonds defined in the template. +In the topology file, the chemical bonds are defined in residues and specified by the name of its consisting atoms. Note that here "-C" indicates an external bond between the "C" atom and the **previous** residue. The program (`openmm.topology` module) will first matching the residues in the provided structure with the residues defined in topology files by its residue name. Whenever a residue is matched, the program will then try to match all atoms in the topology template with the actual atoms in the real structure. Once a match is successful, the matched atom will be bonded accordingly. If the match fails, this template atom will be skipped. Therefore, the actual number of bonds in the matched structure can be less than the number of bonds defined in the template. It should also be noted that disulfide bonds are not registered in this step. The `openmm.topolgoy` will look for SG atoms in Cys that are not connected to HG, and connect SG atom pairs within 0.3 nm as disulfide bonds. -The XML file registration method is as follows: +For common molecules such as water, protein, DNA and RNA, the topology files has been constructed and loaded internally, so the users do not need to provide an external one. But for other arbitrary molecules, such as a drug-like organic molecule, an external topology file is required to provide bonding information. Otherwise, users must load pdb files with correct bonding information which is specified by `CONECT` keyword. + +An external topology XML file is registered as: ``` python -try: - import openmm.app as app -except: - import simtk.openmm.app as app +import openmm.app as app -app.Topology.loadBondDefinations("residues.xml") # register residue topology - -# Create topology and add atoms and residues to it, which is automatically performed when reading PDB -top = app.Topology() -... -top.createStandardBonds() # Connect keys according to template files +app.Topology.loadBondDefinations("topology.xml") # register residue topology ``` -After this process, the bonding topologies are constructed in the matched residue, but the force field parameters are not yet assigned. It should be noted that disulfide bonds are not registered in this step. The OpenMM topology class will look for SG atoms in Cys that are not connected to Hg, and connect SG atom pairs within 0.3nm as disulfide bonds. +It should be awared that after this process, the bonding topologies are constructed for the matched residues in the given structure, but the force field parameters are not yet assigned, which is discussed in the next section. -## Force field Parameter File -After all bonds are constructed using the topology file, the force field parameters will be assigned using the force field parameter file. +## 4.2 Force Field Parameter File -The force field parameter file is as follows: +The force field parameters are specified in a XML formatted force field parameter file. A sample force field file of water is given as follows: ``` xml @@ -93,25 +86,18 @@ The force field parameter file is as follows:       ``` -This file can be further divided into the residue part and the force field part. +The force field parameter file must have one root element `` and can contain serveral children, which can be mainly divided into two parts: (1) residue part and (2) force field part. They are described in detail below. -### Residue Part -``` xml - - - - - - - - - - - - ... - -``` -The `` node of the residue part defines all the atoms involved in the residue and some paramemters per atom, which can be called by the force field part on demand. The `` node defines the bonding information of the residue. The information contained in this part is different from that in the topology file discussed above. Take ALA as an example, we usually have at least three states for ALA, N-end, C-end and in-chain. The corresponding parameter templates in the force field file are as follows: +### 4.2.1 Residue Part +The detailed description of this part can be found in the [OpenMM user guide](http://docs.openmm.org/latest/userguide/application/05_creating_ffs.html). Here we just provide a brief summary. + +The residue part refers to contents within the tag ``, in which each residue template is defined in tag ``. The residue template contain the following nodes: + ++ ``: specifies the name of the atom and its atom types, as well as some atom-level parameters (usually atomic ++ ``: specifies atom pairs that are bonded to each other. ++ ``: specified atoms that will be bonded to an atom of different residue, such as the amide bond between amino acid residues. + +It should be clairfied that the bonding information contained in `` tags may be different from that in the topology file. Take alanine (ALA) as an example, we usually have at least three states for ALA: at N-terminal, at C-terminal or inside chains. The corresponding parameter templates in the force field file are as follows: ``` xml @@ -189,10 +175,17 @@ The `` node of the residue part defines all the atoms involved in the resi ``` -In this example, the atom numbers and the bonding configurations of ALA, CALA and NALA are different. When matching each ALA, OpenMM will try to match CALA, NALA, and ALA separately. It will compare each parameter template with the topology of the residue, and select the one with the right number of atoms, element composition, and bonding configurations as the matched template. The parameter template contains atom type and class information, which are then used to assign force field parameters. +In this example, the atom numbers and the bonding configurations of ALA, CALA and NALA are different. When matching each ALA, OpenMM will try to match CALA, NALA, and ALA separately. It will compare each parameter template with the topology of the residue, and select the one with the exactly correct number of atoms, element composition, and bonding configurations as the matched template. The parameter template contains atom type and class information, which are then used to assign force field parameters. + + +### 4.2.2 Force Field Part +DMFF supports two scheme to assign force field parameters: atom typing scheme and SMIRKS-based scheme. The structure of force field file for these two schemes are generally similar but only has some slight different. -### Forcefield Part +#### 4.2.2.1 Atom-typing Scheme +The atom-typing scheme is the most widely adopted way to assign parameters. In this scheme, the types of atoms are first defined and the parameters of bonds/angles/dihedrals are defined and assigned according to atom types. In OpenMM, the force field parameters are constructed in this scheme and DMFF provides a full support of this. Again, a detailed description of how to write and interpret this kind of force field file can also be found in the [OpenMM user guide](http://docs.openmm.org/latest/userguide/application/05_creating_ffs.html). + +An example of TIP3P water parameters is provided: ```xml @@ -215,8 +208,90 @@ In this example, the atom numbers and the bonding configurations of ALA, CALA an ``` -The `` node defines all atom types. The `type` label of each atom in the residue part will match the `name` label of each child node of ``. For each atom type, it also defines a `class` tag for different matching scenarios. The `name` tag of different `` must be different, but the `class` tag can be the same. +The `` node contain all atom types, each of which is defined in a child node ``. The `type` label of each atom in the residue part (i.e. `Residues/Residue/Atom`) will match the `name` label of `` . For each atom type, it also has a `class` tag for different a matching scenario, which is designed for situations where there are many rather similar atom types that can be grouped together for simplification. For example, in small molecular force fields (e.g. GAFF), the number of Lennard Jones (LJ) parameters are much more smaller than that of valence force parameters, such as dihedrals. We may need different atom types in order to specify these valence terms, but we can group the atom types with the same LJ parameters in to a certain "atom class" and this will simplify the definition of force field. Thus, be aware that the `name` tag of different `` nodes must be different, but the `class` tag can be the same. + +The `<*Force>` nodes defines parameters as well as the matching rule of different types of interactions. For example, `` defines harmonic bond, and the `` node defines intermolecular interaction. In each kind of force, there are many children nodes and each of them define a specific type. In each type, several tags with name beginning with `type` or `class` define its consisting atoms, and also other necessary parameters to build the interaction. For instance, for ``, there are many `` nodes defining different bond types and in each node, `class1` and `class2` tags specify its consisting two atom classes (or `type1` and `type2` specify atom types) and `k`, `length` define its force constant (in kJ/mol/nm2) and equilibrium bond length (in nm) respcetively. + +Again, for more information about each force, one can refer to the [OpenMM user guide](http://docs.openmm.org/latest/userguide/application/05_creating_ffs.html#writing-the-xml-file). + +#### 4.2.2.2 SMIRKS-based Scheme + +DMFF also supports assigning force field parameters with [SMIRKS](https://www.daylight.com/dayhtml/doc/theory/theory.smirks.html). SMIRKS is an extenstion of [SMARTS](https://www.daylight.com/dayhtml/doc/theory/theory.smarts.html) language which allows users not only to specify chemical substructures with certain patterns, but also to numerically tag the matched atoms for assigning parameters. + +An exmple force field based on SMIRKS for ethane molecule is as following: + +```xml + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +``` + +The convention of this scheme in XML formatted force field is very similar with that of atom typing scheme, only replacing the `type` (or `class`) that specifying atom types with the tag `smirks`. Note that the `` and `` nodes are also requires as DMFF needs them to search for atomic charge or element type, but the name of atomtypes are not used in matching interaction types. + +In DMFF, SMIRKS patterns are matched sequentially, which means that during building each type of interaction, the program will try to match all the patterns defined in that force and assign parameters with the last matched pattern. Hence, users need to put patterns with more specificity behind the pattern with less specificty in order to assign the exact correct parameters. For example, in the example above, there are two similar smirks patterns in harmonic bonds: `"[#6:1]-[#6:1]"` and `"[#6X4:1]-[#6X4:1]"`. The program will finally use the latter one for ethane molecule, which is a more specifically-defined parameter than the former one. + +SMIRKS-based scheme has two additional features that is not supported by atom typing scheme, bond charge corrections (BCC) and virtual site. They are defined with `` and `` nodes respectively under ``. + +In ``, a pattern matching two atoms is defined with `smirks` tag, and the partial charge of the first atom will be added with the correction value defined in tag `bcc` while the second atoms' charge will substract that value accordingly. + +In ``, three tags are required: `smirks`, `vtype` and `distance`. The tag `smirks` specify the substructure pattern that virtual site is to be added, with the first atom as the parent atom of the virtual site. The tag `vtype` defines the type of the virtual site. Currently only two types are supported, which are along a bond (`"1"`) and along the bisector of an angle (`"2"`). The tag `distance` defines the distance between the virtual site and its parent atom, in nm. + +The charge of the virtual site can only be specified by bond charge correction now. So the user needs to define corresponding BCC terms that can match atom with atomic number 0 (i.e. `"[#0]"`). + +Here is an example of several virtual sites definitions and a graphical illustration: +```xml + + + +``` -The `<*Force>` node defines the matching rule of a potential function. For example, `` defines harmonic bond, and the `` node defines intermolecular interaction. For more information about each force, the readers are referred to this document: [details](http://docs.openmm.org/latest/userguide/application/05_creating_ffs.html#writing-the-xml-file). +![vsite](../assets/vsite.png) -In the matching process, OpenMM will iterate all atoms, bonds, angles, dihedrals and impropers, and add all matched entries to the total potential function. Matching can be carried out according to the `type` tag, corresponding to the `name` of each atom defined in ``; It can also be based on the `class` tag, corresponding to the `class` of each atom in ``. This design is applicable to the situation when there are many types of atoms but they are roughly the same. For example, there are few kinds of LJ parameters in small molecular force field, but there are many kinds of intramolecular force parameters. We can even create a separate type for a specific small molecule to define the intra molecular interaction, but it belongs to the same class on LJ, so as to achieve the effect that the small molecule parameters can be tuned and do not affect each other. diff --git a/examples/smirks/C3H7NO.mol b/examples/smirks/C3H7NO.mol new file mode 100644 index 000000000..ba04b279b --- /dev/null +++ b/examples/smirks/C3H7NO.mol @@ -0,0 +1,28 @@ + + RDKit 3D + + 12 11 0 0 0 0 0 0 0 0999 V2000 + -1.8857 -0.0588 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4726 -0.4185 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2138 -1.3729 -1.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4819 0.4035 0.2006 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8857 0.1345 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9470 0.9478 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5115 -0.0907 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2561 -0.7782 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2092 1.0317 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4473 1.0406 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0840 -0.1673 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1785 -0.6717 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 4 1 0 + 4 5 1 0 + 1 6 1 0 + 1 7 1 0 + 1 8 1 0 + 4 9 1 0 + 5 10 1 0 + 5 11 1 0 + 5 12 1 0 +M END diff --git a/examples/smirks/C3H7NO.xml b/examples/smirks/C3H7NO.xml new file mode 100644 index 000000000..942af040e --- /dev/null +++ b/examples/smirks/C3H7NO.xml @@ -0,0 +1,83 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/examples/smirks/clpy.mol b/examples/smirks/clpy.mol new file mode 100644 index 000000000..4d0b10a78 --- /dev/null +++ b/examples/smirks/clpy.mol @@ -0,0 +1,27 @@ + + RDKit 3D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + 2.8623 -1.1338 -0.4470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2590 -0.5725 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0072 0.7619 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3166 1.1502 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3245 0.1954 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9657 -1.1156 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3081 -1.5238 -0.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8148 1.4810 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5605 2.1868 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3663 0.4655 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7178 -1.8952 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 2 1 0 + 3 8 1 0 + 4 9 1 0 + 5 10 1 0 + 6 11 1 0 +M END diff --git a/examples/smirks/clpy_vsite.mol b/examples/smirks/clpy_vsite.mol new file mode 100644 index 000000000..02699f734 --- /dev/null +++ b/examples/smirks/clpy_vsite.mol @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 2.8623 -1.1338 -0.4470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2590 -0.5725 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0072 0.7619 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3166 1.1502 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3245 0.1954 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9657 -1.1156 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3081 -1.5238 -0.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8148 1.4810 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5605 2.1868 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3663 0.4655 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7178 -1.8952 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3580 -1.6574 -0.6676 R 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3985 -1.9053 -0.3914 R 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 2 1 0 + 3 8 1 0 + 4 9 1 0 + 5 10 1 0 + 6 11 1 0 + 12 1 0 0 + 13 7 0 0 +M END diff --git a/examples/smirks/clpy_vsite.xml b/examples/smirks/clpy_vsite.xml new file mode 100644 index 000000000..6d9d89299 --- /dev/null +++ b/examples/smirks/clpy_vsite.xml @@ -0,0 +1,84 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/examples/smirks/demo.ipynb b/examples/smirks/demo.ipynb new file mode 100644 index 000000000..e7e98caeb --- /dev/null +++ b/examples/smirks/demo.ipynb @@ -0,0 +1,276 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Parametrize Molecules with SMIRKS-based Force Field" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Basic Usage" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "SMIRKS is an extension of SMARTS language that enables users to define chemical substructures with certain patterns as well as to numerically tag the matching atoms. This allowed force field developers to introduce new parameters more easily by avoiding starting from defining new atom types. DMFF can deal with SMIRKS-based force field in XML format to create differentiable potential functions." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The usage of SMIRKS-based force field is generally the same as conventional force field based on atom-typing scheme, with the only difference such that we need an extra `rdkit.Chem.Mol` as input because the matching of SMIRKS pattern is powered by rdkit." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "As an example, we will first load a N-methylacetamide molecule defined in a mol file." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import jax.numpy as jnp\n", + "from rdkit import Chem\n", + "from dmff import Hamiltonian, NeighborList\n", + "\n", + "mol = Chem.MolFromMolFile(\"C3H7NO.mol\", removeHs=False) # hydrogens must be preserved" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Then load force field parameters in xml format. Instuctions about how to write a SMIRKS-based force field XML file can be found in the Chapter 4 of the user's guide." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "h_smk = Hamiltonian(\"C3H7NO.xml\", noOmmSys=True)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Note that the argument noOmmSys is set to False so that DMFF will not create an openmm system, as openmm does not support SMIRKS-based force field definitions.\n", + "\n", + "Finally, we build an openmm topology and parametrize the molecule to create differentiable potential energy functions:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "top = h_smk.buildTopologyFromMol(mol)\n", + "potObj = h_smk.createPotential(top, rdmol=mol)\n", + "func = potObj.getPotentialFunc()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "So far, we can utilize this dmff.Potential object to calculate energy and forces as we did in the previous sections." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "pos = jnp.array(mol.GetConformer().GetPositions()) / 10 # angstrom -> nm\n", + "box = jnp.eye(3, dtype=jnp.float32)\n", + "nblist = NeighborList(box, 1.0, h_smk.getCovalentMap())\n", + "nblist.allocate(pos)\n", + "pairs = nblist.pairs\n", + "energy = func(pos, box, pairs, h_smk.getParameters())\n", + "print(energy)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Bond Charge Correction and Virtual Sites\n", + "\n", + "This section mainly introduces how to use BCC and virtual sites in DMFF." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "First, import required libraries:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import jax\n", + "import jax.numpy as jnp\n", + "from rdkit import Chem\n", + "from dmff import Hamiltonian, NeighborList" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Load the molecule and SMIRKS-based force field file" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "mol = Chem.MolFromMolFile(\"clpy.mol\", removeHs=False)\n", + "h_vsite = Hamiltonian(\"clpy_vsite.xml\", noOmmSys=True)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "BCC and virtual site parameters are parsed into `h_vsite.getParameters()['NonbondedForce']`" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "params = h_vsite.getParameters()\n", + "print(params['NonbondedForce'])" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Build OpenMM topology and create DMFF potential" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "top = h_vsite.buildTopologyFromMol(mol)\n", + "potObj = h_vsite.createPotential(top, rdmol=mol)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Add virtual site to RDKit Mol object" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "mol_vsite = h_vsite.addVirtualSiteToMol(mol, h_vsite.getParameters())" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Calculate energy, forces and parametric gradients" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "pos_vsite = jnp.array(mol_vsite.GetConformer().GetPositions()) / 10 # angstrom -> nm\n", + "box = jnp.eye(3, dtype=jnp.float32)\n", + "nblist = NeighborList(box, 1.0, h_vsite.getCovalentMap())\n", + "nblist.allocate(pos_vsite)\n", + "pairs_vsite = nblist.pairs\n", + "\n", + "nbfunc_vsite = jax.value_and_grad(\n", + " potObj.dmff_potentials['NonbondedForce'], \n", + " argnums=-1, \n", + " allow_int=True # set to True since the type of virtual sites are speicified as integars\n", + ")\n", + "nbene_vsite, nbene_grad_vsite = nbfunc_vsite(pos_vsite, box, pairs_vsite, params)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Alternatively, we can also add coordinates of virtual sites by taking atomic positions matrix as an input." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "pos = jnp.array(mol.GetConformer().GetPositions()) / 10 # convert angstrom to nm\n", + "pos_vsite = h_vsite.addVirtualSiteCoords(pos, h_vsite.getParameters())\n", + "print(pos_vsite.shape)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "dmff", + "language": "python", + "name": "dmff" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.12" + }, + "vscode": { + "interpreter": { + "hash": "44fe82502fda871be637af1aa98d2b3ddaac01204dd30f1519cbec4e95000815" + } + } + }, + "nbformat": 4, + "nbformat_minor": 4 +} diff --git a/package/docker/develop_cpu.dockerfile b/package/docker/develop_cpu.dockerfile new file mode 100644 index 000000000..ccd60f6cc --- /dev/null +++ b/package/docker/develop_cpu.dockerfile @@ -0,0 +1,27 @@ +FROM ubuntu:20.04 +SHELL ["/bin/bash", "-c"] +ENV DEBIAN_FRONTEND=noninteractive +RUN apt-get update && apt-get install wget -y && apt-get clean all + +RUN wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh && \ + bash Miniconda3-latest-Linux-x86_64.sh -b -p /opt/miniconda && \ + /opt/miniconda/bin/conda init bash && \ + rm -rf Miniconda3-latest-Linux-x86_64.sh && \ + rm -rf /var/lib/apt/lists/* + +ENV PATH=/opt/miniconda/bin:$PATH + +RUN conda create -n dmff python=3.8 openmm=7.7.0 rdkit freud pytest openbabel biopandas mdtraj==1.9.7 -c conda-forge -y && \ + conda init && \ + source activate dmff && \ + pip install pymbar==4.0.1 && \ + pip install jaxlib[cpu]==0.3.15 && \ + pip install jax==0.3.15 && \ + pip install jax-md==0.2.0 && \ + pip install tqdm && \ + conda remove cudatoolkit --force -y && \ + conda clean --all -y && \ + rm -rf /root/.cache/pip && \ + echo "source activate dmff" >> ~/.bashrc + +SHELL ["/bin/bash", "-c"] \ No newline at end of file diff --git a/tests/data/chloropyridine.mol b/tests/data/chloropyridine.mol new file mode 100644 index 000000000..4d0b10a78 --- /dev/null +++ b/tests/data/chloropyridine.mol @@ -0,0 +1,27 @@ + + RDKit 3D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + 2.8623 -1.1338 -0.4470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2590 -0.5725 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0072 0.7619 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3166 1.1502 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3245 0.1954 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9657 -1.1156 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3081 -1.5238 -0.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8148 1.4810 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5605 2.1868 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3663 0.4655 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7178 -1.8952 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 2 1 0 + 3 8 1 0 + 4 9 1 0 + 5 10 1 0 + 6 11 1 0 +M END diff --git a/tests/data/chloropyridine.xml b/tests/data/chloropyridine.xml new file mode 100644 index 000000000..4d371888b --- /dev/null +++ b/tests/data/chloropyridine.xml @@ -0,0 +1,55 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/data/chloropyridine_vsite.mol b/tests/data/chloropyridine_vsite.mol new file mode 100644 index 000000000..02699f734 --- /dev/null +++ b/tests/data/chloropyridine_vsite.mol @@ -0,0 +1,31 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 2.8623 -1.1338 -0.4470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2590 -0.5725 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0072 0.7619 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3166 1.1502 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3245 0.1954 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9657 -1.1156 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3081 -1.5238 -0.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8148 1.4810 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5605 2.1868 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3663 0.4655 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7178 -1.8952 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3580 -1.6574 -0.6676 R 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3985 -1.9053 -0.3914 R 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 2 1 0 + 3 8 1 0 + 4 9 1 0 + 5 10 1 0 + 6 11 1 0 + 12 1 0 0 + 13 7 0 0 +M END diff --git a/tests/data/chloropyridine_vsite.xml b/tests/data/chloropyridine_vsite.xml new file mode 100644 index 000000000..d1bb92169 --- /dev/null +++ b/tests/data/chloropyridine_vsite.xml @@ -0,0 +1,62 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/data/ethane.mol b/tests/data/ethane.mol new file mode 100644 index 000000000..b48261356 --- /dev/null +++ b/tests/data/ethane.mol @@ -0,0 +1,20 @@ + + RDKit 3D + + 8 7 0 0 0 0 0 0 0 0999 V2000 + -0.7558 0.0071 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7558 -0.0071 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1627 -0.1018 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1225 0.9487 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1350 -0.8147 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1350 0.8148 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1627 0.1018 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1226 -0.9487 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 + 2 6 1 0 + 2 7 1 0 + 2 8 1 0 +M END diff --git a/tests/data/ethane.pdb b/tests/data/ethane.pdb new file mode 100644 index 000000000..e5370346a --- /dev/null +++ b/tests/data/ethane.pdb @@ -0,0 +1,20 @@ +COMPND UNNAMED +AUTHOR GENERATED BY OPEN BABEL 3.1.0 +HETATM 1 C1 MOL 1 -0.756 0.007 -0.016 1.00 0.00 C +HETATM 2 C2 MOL 1 0.756 -0.007 0.016 1.00 0.00 C +HETATM 3 H1 MOL 1 -1.163 -0.102 0.994 1.00 0.00 H +HETATM 4 H2 MOL 1 -1.123 0.949 -0.436 1.00 0.00 H +HETATM 5 H3 MOL 1 -1.135 -0.815 -0.631 1.00 0.00 H +HETATM 6 H4 MOL 1 1.135 0.815 0.631 1.00 0.00 H +HETATM 7 H5 MOL 1 1.163 0.102 -0.994 1.00 0.00 H +HETATM 8 H6 MOL 1 1.123 -0.949 0.436 1.00 0.00 H +CONECT 1 2 3 4 5 +CONECT 2 1 6 7 8 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 +CONECT 6 2 +CONECT 7 2 +CONECT 8 2 +MASTER 0 0 0 0 0 0 0 0 8 0 8 0 +END diff --git a/tests/data/ethane.xml b/tests/data/ethane.xml new file mode 100644 index 000000000..4b7f9ea65 --- /dev/null +++ b/tests/data/ethane.xml @@ -0,0 +1,76 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/data/ethane_smirks.xml b/tests/data/ethane_smirks.xml new file mode 100644 index 000000000..d70c36316 --- /dev/null +++ b/tests/data/ethane_smirks.xml @@ -0,0 +1,51 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/data/formaldehyde.mol b/tests/data/formaldehyde.mol new file mode 100644 index 000000000..892aa5d11 --- /dev/null +++ b/tests/data/formaldehyde.mol @@ -0,0 +1,12 @@ + + RDKit 3D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + 1.2097 -0.0770 0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0123 0.0008 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6579 -0.8919 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5395 0.9681 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 +M END diff --git a/tests/data/formaldehyde.pdb b/tests/data/formaldehyde.pdb new file mode 100644 index 000000000..7a2972478 --- /dev/null +++ b/tests/data/formaldehyde.pdb @@ -0,0 +1,12 @@ +COMPND UNNAMED +AUTHOR GENERATED BY OPEN BABEL 3.1.0 +HETATM 1 O1 MOL 1 1.210 -0.077 0.017 1.00 0.00 O +HETATM 2 C1 MOL 1 -0.012 0.001 -0.100 1.00 0.00 C +HETATM 3 H1 MOL 1 -0.658 -0.892 -0.011 1.00 0.00 H +HETATM 4 H2 MOL 1 -0.539 0.968 -0.006 1.00 0.00 H +CONECT 1 2 2 +CONECT 2 1 1 3 4 +CONECT 3 2 +CONECT 4 2 +MASTER 0 0 0 0 0 0 0 0 4 0 4 0 +END diff --git a/tests/data/formaldehyde.xml b/tests/data/formaldehyde.xml new file mode 100644 index 000000000..87c349b49 --- /dev/null +++ b/tests/data/formaldehyde.xml @@ -0,0 +1,39 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/data/formaldehyde_smirks.xml b/tests/data/formaldehyde_smirks.xml new file mode 100644 index 000000000..6554415cd --- /dev/null +++ b/tests/data/formaldehyde_smirks.xml @@ -0,0 +1,37 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/data/methane.mol b/tests/data/methane.mol new file mode 100644 index 000000000..f96dbc4dc --- /dev/null +++ b/tests/data/methane.mol @@ -0,0 +1,14 @@ + + RDKit 3D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6757 0.8538 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3946 -0.8360 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0850 -0.2938 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9854 0.2760 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 1 0 + 1 4 1 0 + 1 5 1 0 +M END diff --git a/tests/data/methane.pdb b/tests/data/methane.pdb new file mode 100644 index 000000000..3b4545565 --- /dev/null +++ b/tests/data/methane.pdb @@ -0,0 +1,14 @@ +COMPND UNNAMED +AUTHOR GENERATED BY OPEN BABEL 3.1.0 +HETATM 1 C1 UNL 1 0.000 0.000 0.000 1.00 0.00 C +HETATM 2 H1 UNL 1 -0.676 0.854 -0.085 1.00 0.00 H +HETATM 3 H2 UNL 1 -0.395 -0.836 -0.582 1.00 0.00 H +HETATM 4 H3 UNL 1 0.085 -0.294 1.048 1.00 0.00 H +HETATM 5 H4 UNL 1 0.985 0.276 -0.382 1.00 0.00 H +CONECT 1 2 3 4 5 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 +MASTER 0 0 0 0 0 0 0 0 5 0 5 0 +END diff --git a/tests/data/methane.xml b/tests/data/methane.xml index 4bb3fea3c..099d393ad 100644 --- a/tests/data/methane.xml +++ b/tests/data/methane.xml @@ -1,6 +1,6 @@ - + diff --git a/tests/data/methane_smirks.xml b/tests/data/methane_smirks.xml new file mode 100644 index 000000000..10c8df95f --- /dev/null +++ b/tests/data/methane_smirks.xml @@ -0,0 +1,34 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/tests/test_api.py b/tests/test_api.py index 31786910d..d256881fc 100644 --- a/tests/test_api.py +++ b/tests/test_api.py @@ -1,11 +1,16 @@ +import subprocess +from pathlib import Path import openmm.app as app import openmm.unit as unit -import numpy as np -import jax.numpy as jnp import numpy.testing as npt import pytest +from rdkit import Chem +from rdkit.Chem import AllChem +from biopandas.pdb import PandasPdb + from dmff import Hamiltonian + class TestADMPAPI: """ Test ADMP related generators @@ -158,3 +163,56 @@ def test_parse_multiple_files(self): h = Hamiltonian("tests/data/methane.xml", "tests/data/tip3p.xml") potentials = h.createPotential(pdb.topology) + +def check_same_topology(top1: app.Topology, top2: app.Topology): + assert top1.getNumChains() == top2.getNumChains(), "Number of chains are not the same" + assert top1.getNumResidues() == top2.getNumResidues(), "Number of residues are not the same" + assert top1.getNumAtoms() == top2.getNumAtoms(), "Number of atoms are not the same" + assert top1.getNumBonds() == top2.getNumBonds(), "Number of bonds are not the same" + + atoms1, atoms2 = [at for at in top1.atoms()], [at for at in top2.atoms()] + for i in range(top1.getNumAtoms()): + assert atoms1[i].element == atoms2[i].element, f"Atom {i} are not the same" + + bonds1 = { + (int(bond.atom1.id) - 1, int(bond.atom2.id) - 1): True \ + for bond in top1.bonds() + } + bonds2 = { + (int(bond.atom1.id) - 1, int(bond.atom2.id) - 1): True \ + for bond in top2.bonds() + } + for key in bonds1.keys(): + if (key not in bonds2) and ((key[1], key[0]) not in bonds2): + raise KeyError(f"Bond (key) not match") + + +def fix_pdb(path): + pdb = PandasPdb() + pdb.read_pdb(path) + atCount = {} + for i in range(pdb.df['HETATM'].shape[0]): + atName = pdb.df['HETATM'].loc[i, 'atom_name'] + atCount.update({atName: atCount.get(atName, 0) + 1}) + pdb.df['HETATM'].loc[i, 'atom_name'] = f"{atName}{atCount.get(atName)}" + pdb.to_pdb(path) + + +@pytest.mark.parametrize( + "smi", + ["CC", "CO", "C=C", "CC#N", "C1=CC=CC=C1"] +) +def test_build_top_from_rdkit(smi, tmpdir): + mol = Chem.AddHs(Chem.MolFromSmiles(smi)) + AllChem.EmbedMolecule(mol) + AllChem.MMFFOptimizeMolecule(mol) + key = Chem.MolToInchiKey(mol) + wdir = Path(tmpdir).resolve() + molfile = str(wdir / f"{key}.mol") + pdbfile = str(wdir / f"{key}.pdb") + Chem.MolToMolFile(mol, str(wdir / f"{key}.mol")) + subprocess.run(["obabel", molfile, "-O", pdbfile], stdout=subprocess.PIPE, stderr=subprocess.PIPE) + fix_pdb(pdbfile) + ref_top = app.PDBFile(pdbfile).getTopology() + test_top = Hamiltonian.buildTopologyFromMol(mol) + check_same_topology(ref_top, test_top) diff --git a/tests/test_classical/test_smirks.py b/tests/test_classical/test_smirks.py new file mode 100644 index 000000000..3f200b71a --- /dev/null +++ b/tests/test_classical/test_smirks.py @@ -0,0 +1,109 @@ +import pytest + +import numpy as np +import jax +import jax.numpy as jnp +from rdkit import Chem +import openmm.app as app + +from dmff import Hamiltonian, NeighborList + + +@pytest.mark.parametrize( + "name", + ["methane", "ethane", "formaldehyde"] +) +def test_smirks(name: str): + pdb = app.PDBFile(f"tests/data/{name}.pdb") + h_typing = Hamiltonian(f"tests/data/{name}.xml") + pot_typing = h_typing.createPotential(pdb.topology) + cov_map = h_typing.getCovalentMap() + + pos = jnp.array(pdb.getPositions(asNumpy=True)) + box = jnp.eye(3, dtype=jnp.float32) + nblist = NeighborList(box, 1.0, cov_map) + nblist.allocate(pos) + pairs = nblist.pairs + + ref_data = {} + for key, pot in pot_typing.dmff_potentials.items(): + ref_data[key] = pot(pos, box, pairs, h_typing.paramtree) + + rdmol = Chem.MolFromMolFile(f"tests/data/{name}.mol", removeHs=False) + h_smirks = Hamiltonian(f"tests/data/{name}_smirks.xml", noOmmSys=True) + top = h_smirks.buildTopologyFromMol(rdmol) + pot_smirks = h_smirks.createPotential(top, rdmol=rdmol) + + # print(ref_data) + + for key in ref_data.keys(): + value_smirks = pot_smirks.dmff_potentials[key](pos, box, pairs, h_smirks.paramtree) + assert jnp.allclose(value_smirks, ref_data[key], atol=1e-6), f"{key} does not match" + + +@pytest.mark.parametrize( + "name", + ["chloropyridine"] +) +def test_vsite(name: str): + rdmol = Chem.MolFromMolFile(f"tests/data/{name}.mol", removeHs=False) + h_smirks = Hamiltonian(f"tests/data/{name}_vsite.xml", noOmmSys=True) + top = h_smirks.buildTopologyFromMol(rdmol) + pot_vsite = h_smirks.createPotential(top, rdmol=rdmol) + newmol = h_smirks.addVirtualSiteToMol(rdmol, h_smirks.paramtree) + # Chem.MolToMolFile(newmol, f"tests/data/{name}_vsite.mol") + rdmol_vsite = Chem.MolFromMolFile(f"tests/data/{name}_vsite.mol", removeHs=False) + + pos_vsite = jnp.array(newmol.GetConformer().GetPositions()) / 10 + box = jnp.eye(3, dtype=jnp.float32) + nblist = NeighborList(box, 1.0, h_smirks.getCovalentMap()) + nblist.allocate(pos_vsite) + pairs_vsite = nblist.pairs + + nbfunc_vsite = jax.value_and_grad(pot_vsite.dmff_potentials['NonbondedForce'], argnums=-1, allow_int=True) + nbene_vsite, nbene_grad_vsite = nbfunc_vsite(pos_vsite, box, pairs_vsite, h_smirks.paramtree) + nbene_dbcc = jnp.dot( + h_smirks.getTopologyMatrix().T, + nbene_grad_vsite['NonbondedForce']['charge'].reshape(-1, 1) + ) + # test grad bcc + assert jnp.allclose(nbene_dbcc, nbene_grad_vsite['NonbondedForce']['bcc']) + + # test vsite coordinates + assert np.allclose( + newmol.GetConformer().GetPositions(), + rdmol_vsite.GetConformer().GetPositions(), + atol=1e-4 + ) + + h_typing = Hamiltonian(f"tests/data/{name}.xml", removeHs=False) + pot_typing = h_typing.createPotential(top) + pos = jnp.array(rdmol.GetConformer().GetPositions()) / 10 + box = jnp.eye(3, dtype=jnp.float32) + nblist = NeighborList(box, 1.0, h_typing.getCovalentMap()) + nblist.allocate(pos) + pairs = nblist.pairs + nbfunc = jax.value_and_grad(pot_typing.dmff_potentials['NonbondedForce'], argnums=-1, allow_int=True) + nbene, nbene_grad = nbfunc(pos, box, pairs, h_typing.paramtree) + # test energies + assert np.allclose(nbene, nbene_vsite, atol=1e-6) + + +@pytest.mark.parametrize( + "name", + ["ethane"] +) +def test_bcc(name: str): + rdmol = Chem.MolFromMolFile(f"tests/data/{name}.mol", removeHs=False) + h_smirks = Hamiltonian(f"tests/data/{name}_smirks.xml", noOmmSys=True) + top = h_smirks.buildTopologyFromMol(rdmol) + h_smirks.createPotential(top, rdmol=rdmol) + bccchg = jnp.dot(h_smirks.getTopologyMatrix(), h_smirks.paramtree['NonbondedForce']['bcc']).flatten() + prechg = h_smirks.paramtree['NonbondedForce']['charge'] + + h_typing = Hamiltonian(f"tests/data/{name}.xml") + h_typing.createPotential(top) + refchg = h_typing.paramtree['NonbondedForce']['charge'] + + assert jnp.allclose(bccchg+prechg, refchg, atol=1e-6) + From ee7ae2acf246e7f17316f11985052672553b2624 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Tue, 29 Nov 2022 02:20:45 -0800 Subject: [PATCH 88/90] Hotfix in BCC parametrization (#73) * update (smirks): change bcc err to warning --- dmff/generators/classical.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/dmff/generators/classical.py b/dmff/generators/classical.py index 2ae0c3eb9..2c4c35d5b 100644 --- a/dmff/generators/classical.py +++ b/dmff/generators/classical.py @@ -1,6 +1,6 @@ from collections import defaultdict from typing import Dict -from copy import deepcopy +import warnings import numpy as np import jax.numpy as jnp @@ -755,7 +755,7 @@ def addVsiteFunc(pos, params): self.top_mat[query2[0], nnode] += 1 self.top_mat[query2[1], nnode] -= 1 else: - raise DMFFException( + warnings.warn( f"No BCC parameter for bond between Atom{beginAtomIdx} and Atom{endAtomIdx}" ) else: @@ -1191,4 +1191,4 @@ def getJaxPotential(self): return self._jaxPotential -dmff.api.jaxGenerators["LennardJonesForce"] = LennardJonesGenerator \ No newline at end of file +dmff.api.jaxGenerators["LennardJonesForce"] = LennardJonesGenerator From a55874c9d2c7d060b62e30856df5cc178403d944 Mon Sep 17 00:00:00 2001 From: Yingze Wang Date: Tue, 29 Nov 2022 23:25:24 -0800 Subject: [PATCH 89/90] hotfix: incorrect bcc matching --- dmff/fftree.py | 24 ++++++++++++++++++++++++ dmff/generators/classical.py | 2 +- 2 files changed, 25 insertions(+), 1 deletion(-) diff --git a/dmff/fftree.py b/dmff/fftree.py index e4b954f53..9a7ebc39e 100644 --- a/dmff/fftree.py +++ b/dmff/fftree.py @@ -354,6 +354,30 @@ def matchSmirksNoSort(self, rdmol): return matches_dict + def matchSmirksBCC(self, rdmol): + """ + Match smirks for bcc + """ + from rdkit import Chem + + if rdmol is None: + raise DMFFException("No rdkit.Chem.Mol object is provided") + + matches_dict = {} + for idx, smk in enumerate(self.functions): + patt = Chem.MolFromSmarts(smk) + matches = rdmol.GetSubstructMatches(patt) + for match in matches: + assert len(match) == 2 + if (match[1], match[0]) in matches_dict: + matches_dict.pop((match[1], match[0])) + matches_dict.update({(match[1], match[0]): idx}) + else: + matches_dict.update({match: idx}) + + return matches_dict + + def matchSmirksImproper(self, rdmol): """ Match smirks for improper torsions diff --git a/dmff/generators/classical.py b/dmff/generators/classical.py index 2c4c35d5b..c80f223fe 100644 --- a/dmff/generators/classical.py +++ b/dmff/generators/classical.py @@ -739,7 +739,7 @@ def addVsiteFunc(pos, params): bccmatcher = TypeMatcher(self.fftree, "NonbondedForce/BondChargeCorrection") if bccmatcher.useSmirks: - bcc_matches_dict = bccmatcher.matchSmirksNoSort(rdmol) + bcc_matches_dict = bccmatcher.matchSmirksBCC(rdmol) self.top_mat = np.zeros((rdmol.GetNumAtoms(), self.paramtree[self.name]['bcc'].shape[0])) for bond in rdmol.GetBonds(): From 46d9ef16061dd8834501ab1aa031ac8761372fe3 Mon Sep 17 00:00:00 2001 From: WangXinyan940 <44082181+WangXinyan940@users.noreply.github.com> Date: Thu, 1 Dec 2022 13:30:46 +0800 Subject: [PATCH 90/90] Save covalent map to Potential object & make energy function generator (#74) * Update python version requirement to 3.8 * Save meta data in Potential object * Add support to save meta data in Hamiltonian * Create an attribute to save meta data * Use potential.meta["cov_map"] in unittests * Build a function generator to calculate energies of a trajectory * Change API function name * fix meta data for admp generators * Make buildEnergyFunction cleaner Co-authored-by: KuangYu --- dmff/api.py | 9 ++- dmff/generators/admp.py | 43 ++++++++++++++- dmff/generators/classical.py | 55 ++++++++++++++++-- dmff/mbar.py | 61 +++++++++++++++++++- docs/user_guide/tutorial.md | 12 +++- examples/classical/demo.ipynb | 2 +- examples/mbar/demo.ipynb | 35 +++--------- examples/smirks/demo.ipynb | 2 +- requirements.txt | 4 +- setup.py | 4 +- tests/test_classical/test_coul.py | 10 +--- tests/test_classical/test_fep.py | 6 +- tests/test_classical/test_gaff2.py | 9 +-- tests/test_classical/test_lj.py | 9 +-- tests/test_classical/test_smirks.py | 4 +- tests/test_mbar/test_mbar.py | 86 ++++------------------------- 16 files changed, 205 insertions(+), 146 deletions(-) diff --git a/dmff/api.py b/dmff/api.py index ddc0533fc..00a14af2f 100644 --- a/dmff/api.py +++ b/dmff/api.py @@ -53,9 +53,13 @@ class Potential: def __init__(self): self.dmff_potentials = {} self.omm_system = None + self.meta = {} - def addDmffPotential(self, name, potential): + def addDmffPotential(self, name, potential, meta={}): self.dmff_potentials[name] = potential + if len(meta): + for key in meta.keys(): + self.meta[key] = meta[key] def addOmmSystem(self, system): self.omm_system = system @@ -183,7 +187,8 @@ def createPotential(self, continue try: potentialImpl = generator.getJaxPotential() - potObj.addDmffPotential(generator.name, potentialImpl) + meta = generator.getMetaData() + potObj.addDmffPotential(generator.name, potentialImpl, meta=meta) except Exception as e: print(e) pass diff --git a/dmff/generators/admp.py b/dmff/generators/admp.py index c388cde7e..ce7c4edec 100644 --- a/dmff/generators/admp.py +++ b/dmff/generators/admp.py @@ -33,6 +33,7 @@ def __init__(self, ff): self.types = [] self.ethresh = 5e-4 self.pmax = 10 + self._meta = {} def extract(self): @@ -92,6 +93,8 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, self.map_atomtype = map_atomtype # build covalent map self.covalent_map = build_covalent_map(data, 6) + self._meta["cov_map"] = self.covalent_map + self._meta["ADMPDispForce_map_atomtype"] = map_atomtype # here box is only used to setup ewald parameters, no need to be differentiable a, b, c = system.getDefaultPeriodicBoxVectors() box = jnp.array([a._value, b._value, c._value]) * 10 @@ -160,6 +163,9 @@ def overwrite(self): def getJaxPotential(self): return self._jaxPotential + + def getMetaData(self): + return self._meta dmff.api.jaxGenerators['ADMPDispForce'] = ADMPDispGenerator @@ -181,6 +187,7 @@ def __init__(self, ff): self.ethresh = 5e-4 self.pmax = 10 self.name = "ADMPDispPmeForce" + self._meta = {} def extract(self): @@ -252,6 +259,9 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, # build covalent map self.covalent_map = build_covalent_map(data, 6) + self._meta["cov_map"] = self.covalent_map + self._meta["ADMPDispPmeForce_map_atomtype"] = self.map_atomtype + # here box is only used to setup ewald parameters, no need to be differentiable a, b, c = system.getDefaultPeriodicBoxVectors() box = jnp.array([a._value, b._value, c._value]) * 10 @@ -285,6 +295,9 @@ def potential_fn(positions, box, pairs, params): def getJaxPotential(self): return self._jaxPotential + + def getMetaData(self): + return self._meta dmff.api.jaxGenerators['ADMPDispPmeForce'] = ADMPDispPmeGenerator @@ -302,6 +315,7 @@ def __init__(self, ff): self.paramtree = ff.paramtree self._jaxPotnetial = None self.name = "QqTtDampingForce" + self._meta = {} def extract(self): # get mscales @@ -357,6 +371,9 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, # build covalent map self.covalent_map = build_covalent_map(data, 6) + self._meta["cov_map"] = self.covalent_map + self._meta["QqTtDampingForce_map_atomtype"] = self.map_atomtype + pot_fn_sr = generate_pairwise_interaction(TT_damping_qq_kernel, static_args={}) @@ -373,6 +390,9 @@ def potential_fn(positions, box, pairs, params): def getJaxPotential(self): return self._jaxPotential + + def getMetaData(self): + return self._meta # register all parsers @@ -392,6 +412,7 @@ def __init__(self, ff): self.fftree = ff.fftree self.paramtree = ff.paramtree self._jaxPotential = None + self._meta = {} def extract(self): # get mscales @@ -453,6 +474,9 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, # build covalent map self.covalent_map = build_covalent_map(data, 6) + self._meta["cov_map"] = self.covalent_map + self._meta[self.name+"_map_atomtype"] = self.map_atomtype + # WORKING pot_fn_sr = generate_pairwise_interaction(slater_disp_damping_kernel, static_args={}) @@ -474,6 +498,9 @@ def potential_fn(positions, box, pairs, params): def getJaxPotential(self): return self._jaxPotential + + def getMetaData(self): + return self._meta dmff.api.jaxGenerators['SlaterDampingForce'] = SlaterDampingGenerator @@ -490,6 +517,7 @@ def __init__(self, ff): self.fftree = ff.fftree self.paramtree = ff.paramtree self._jaxPotential = None + self._meta = {} def extract(self): # get mscales @@ -543,6 +571,9 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, # build covalent map self.covalent_map = build_covalent_map(data, 6) + self._meta["cov_map"] = self.covalent_map + self._meta[self.name+"_map_atomtype"] = self.map_atomtype + pot_fn_sr = generate_pairwise_interaction(slater_sr_kernel, static_args={}) @@ -559,6 +590,9 @@ def potential_fn(positions, box, pairs, params): def getJaxPotential(self): return self._jaxPotential + + def getMetaData(self): + return self._meta dmff.api.jaxGenerators["SlaterExForce"] = SlaterExGenerator @@ -613,6 +647,8 @@ def __init__(self, ff): self.lpol = False self.ref_dip = "" + self._meta = {} + def extract(self): self.lmax = self.fftree.get_attribs(f'{self.name}', @@ -850,7 +886,7 @@ def createForce(self, system, data, nonbondedMethod, nonbondedCutoff, # build covalent map self.covalent_map = covalent_map = build_covalent_map(data, 6) - + self._meta["cov_map"] = self.covalent_map # build intra-molecule axis # the following code is the direct transplant of forcefield.py in openmm 7.4.0 @@ -1098,5 +1134,8 @@ def potential_fn(positions, box, pairs, params): def getJaxPotential(self): return self._jaxPotential + def getMetaData(self): + return self._meta + -dmff.api.jaxGenerators["ADMPPmeForce"] = ADMPPmeGenerator \ No newline at end of file +dmff.api.jaxGenerators["ADMPPmeForce"] = ADMPPmeGenerator diff --git a/dmff/generators/classical.py b/dmff/generators/classical.py index c80f223fe..ddeffe3c1 100644 --- a/dmff/generators/classical.py +++ b/dmff/generators/classical.py @@ -20,7 +20,6 @@ CoulNoCutoffForce, CoulombPMEForce, CoulReactionFieldForce, - LennardJonesForce, ) from dmff.classical.fep import ( LennardJonesFreeEnergyForce, @@ -40,6 +39,7 @@ def __init__(self, ff: Hamiltonian): self.ff: Hamiltonian = ff self.fftree: ForcefieldTree = ff.fftree self.paramtree: Dict = ff.paramtree + self._meta = {} def extract(self): """ @@ -74,6 +74,7 @@ def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): Args: Those args are the same as those in createSystem. """ + self._meta = {} # initialize typemap matcher = TypeMatcher(self.fftree, "HarmonicBondForce/Bond") @@ -114,7 +115,10 @@ def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): map_atom1 = np.array(map_atom1, dtype=int) map_atom2 = np.array(map_atom2, dtype=int) - map_param = np.array(map_param, dtype=int) + map_param = np.array(map_param, dtype=int) + self._meta["HarmonicBondForce_atom1"] = map_atom1 + self._meta["HarmonicBondForce_atom2"] = map_atom2 + self._meta["HarmonicBondForce_param"] = map_param bforce = HarmonicBondJaxForce(map_atom1, map_atom2, map_param) self._force_latest = bforce @@ -129,6 +133,9 @@ def potential_fn(positions, box, pairs, params): def getJaxPotential(self): return self._jaxPotential + + def getMetaData(self): + return self._meta dmff.api.jaxGenerators["HarmonicBondForce"] = HarmonicBondJaxGenerator @@ -140,6 +147,7 @@ def __init__(self, ff): self.ff = ff self.fftree = ff.fftree self.paramtree = ff.paramtree + self._meta = {} def extract(self): angles = self.fftree.get_attribs(f"{self.name}/Angle", "angle") @@ -155,6 +163,8 @@ def overwrite(self): self.paramtree[self.name]["k"]) def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): + self._meta = {} + matcher = TypeMatcher(self.fftree, "HarmonicAngleForce/Angle") map_atom1, map_atom2, map_atom3, map_param = [], [], [], [] @@ -202,6 +212,10 @@ def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): map_atom2 = np.array(map_atom2, dtype=int) map_atom3 = np.array(map_atom3, dtype=int) map_param = np.array(map_param, dtype=int) + self._meta["HarmonicAngleForce_atom1"] = map_atom1 + self._meta["HarmonicAngleForce_atom2"] = map_atom2 + self._meta["HarmonicAngleForce_atom3"] = map_atom3 + self._meta["HarmonicAngleForce_param"] = map_param aforce = HarmonicAngleJaxForce(map_atom1, map_atom2, map_atom3, map_param) @@ -217,6 +231,9 @@ def potential_fn(positions, box, pairs, params): def getJaxPotential(self): return self._jaxPotential + + def getMetaData(self): + return self._meta dmff.api.jaxGenerators["HarmonicAngleForce"] = HarmonicAngleJaxGenerator @@ -229,7 +246,7 @@ def __init__(self, ff): self.fftree = ff.fftree self.paramtree = ff.paramtree self.meta = {} - + self._meta = {} self.meta["prop_order"] = defaultdict(list) self.meta["prop_nodeidx"] = defaultdict(list) @@ -340,6 +357,7 @@ def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): """ Create force for torsions """ + # Proper Torsions proper_matcher = TypeMatcher(self.fftree, "PeriodicTorsionForce/Proper") @@ -487,6 +505,19 @@ def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args): self._props_latest = props self._imprs_latest = imprs + self._meta["PeriodicTorsionForce_prop_atom1"] = map_prop_atom1 + self._meta["PeriodicTorsionForce_prop_atom2"] = map_prop_atom2 + self._meta["PeriodicTorsionForce_prop_atom3"] = map_prop_atom3 + self._meta["PeriodicTorsionForce_prop_atom4"] = map_prop_atom4 + self._meta["PeriodicTorsionForce_prop_param"] = map_prop_param + + self._meta["PeriodicTorsionForce_impr_atom1"] = map_impr_atom1 + self._meta["PeriodicTorsionForce_impr_atom2"] = map_impr_atom2 + self._meta["PeriodicTorsionForce_impr_atom3"] = map_impr_atom3 + self._meta["PeriodicTorsionForce_impr_atom4"] = map_impr_atom4 + self._meta["PeriodicTorsionForce_impr_param"] = map_impr_param + + def potential_fn(positions, box, pairs, params): prop_sum = sum([ props[i].get_energy( @@ -509,6 +540,9 @@ def potential_fn(positions, box, pairs, params): def getJaxPotential(self): return self._jaxPotential + + def getMetaData(self): + return self._meta dmff.api.jaxGenerators["PeriodicTorsionForce"] = PeriodicTorsionJaxGenerator @@ -532,6 +566,8 @@ def __init__(self, ff: Hamiltonian): self.useBCC = False self.useVsite = False + self._meta = {} + def extract(self): self.from_residue = self.fftree.get_attribs( "NonbondedForce/UseAttributeFromResidue", "name") @@ -684,6 +720,8 @@ def addVsiteFunc(pos, params): cov_map[ori_dim + i, parent_i] = 1 self.covalent_map = jnp.array(cov_map) + self._meta["cov_map"] = self.covalent_map + # Load Lennard-Jones parameters maps = {} if not nbmatcher.useSmirks: @@ -976,6 +1014,9 @@ def potential_fn(positions, box, pairs, params, vdwLambda, def getJaxPotential(self): return self._jaxPotential + + def getMetaData(self): + return self._meta def getAddVsiteFunc(self): """ @@ -1008,8 +1049,8 @@ def __init__(self, ff): self.fftree = ff.fftree self.paramtree = ff.paramtree self.paramtree[self.name] = {} - self.paramtree[self.name] - self.paramtree[self.name] + self._meta = {} + def extract(self): for prm in ["sigma", "epsilon"]: @@ -1109,6 +1150,7 @@ def findIdx(labels, label): map_nbfix = jnp.array(map_nbfix) colv_map = build_covalent_map(data, 6) + self._meta["cov_map"] = colv_map if unit.is_quantity(nonbondedCutoff): r_cut = nonbondedCutoff.value_in_unit(unit.nanometer) @@ -1189,6 +1231,9 @@ def potential_fn(positions, box, pairs, params): def getJaxPotential(self): return self._jaxPotential + + def getMetaData(self): + return self._meta dmff.api.jaxGenerators["LennardJonesForce"] = LennardJonesGenerator diff --git a/dmff/mbar.py b/dmff/mbar.py index a92486ab6..b0182d236 100644 --- a/dmff/mbar.py +++ b/dmff/mbar.py @@ -2,14 +2,71 @@ import mdtraj as md from pymbar import MBAR import dmff + dmff.update_jax_precision(dmff.PRECISION) import jax import jax.numpy as jnp from jax import grad from tqdm import tqdm, trange import openmm as mm -import openmm.app as app +import openmm.app as app import openmm.unit as unit +from dmff import NeighborList, NeighborListFreud + + +def buildTrajEnergyFunction(potential_func, + cov_map, + cutoff, + usePBC=True, + useFreud=True, + ensemble="nvt", + pressure=1.0): + def energy_function(traj, parameters): + pos_list, box_list, pairs_list, vol_list = [], [], [], [] + pair_full = [] + for na in range(traj.topology.n_atoms): + for nb in range(na + 1, traj.topology.n_atoms): + pair_full.append([na, nb, 0]) + pair_full = np.array(pair_full, dtype=int) + pair_full[:, 2] = cov_map[pair_full[:, 0], pair_full[:, 1]] + for frame in tqdm(traj): + aa, bb, cc = frame.openmm_boxes(0).value_in_unit(unit.nanometer) + box = jnp.array([[aa[0], aa[1], aa[2]], [bb[0], bb[1], bb[2]], + [cc[0], cc[1], cc[2]]]) + positions = jnp.array(frame.xyz[0, :, :]) + if usePBC: + if useFreud: + nbobj = NeighborListFreud(box, cutoff, cov_map) + else: + nbobj = NeighborList(box, cutoff, cov_map) + nbobj.capacity_multiplier = 1 + pairs = nbobj.allocate(positions) + pairs_list.append(pairs) + else: + pairs_list.append(pair_full) + pos_list = jnp.array(traj.xyz) + vol_list = jnp.array(traj.unitcell_volumes) + box_list = jnp.array(traj.unitcell_vectors) + + pmax = max([p.shape[0] for p in pairs_list]) + pairs_jax = np.zeros( + (traj.n_frames, pmax, 3), dtype=int) + traj.n_atoms + for nframe in range(traj.n_frames): + pair = pairs_list[nframe] + pairs_jax[nframe, :pair.shape[0], :] = pair[:, :] + pairs_jax = jax.numpy.array(pairs_jax) + if ensemble.upper() == "NVT": + ensemble_cns = 0.0 + elif ensemble.upper() == "NPT": + ensemble_cns = 1.0 + eners = [ + potential_func(pos_list[i], box_list[i], pairs_jax[i], parameters) + + ensemble_cns * pressure * 0.06023 * vol_list[i] + for i in trange(traj.n_frames) + ] + return eners + + return energy_function class TargetState: @@ -247,4 +304,4 @@ def estimate_free_energy_difference(self, f_target = self._estimate_free_energy(u_target) if return_energy: return f_target - f_ref, u_target, u_ref - return f_target - f_ref \ No newline at end of file + return f_target - f_ref diff --git a/docs/user_guide/tutorial.md b/docs/user_guide/tutorial.md index d402ef0f0..21c0f6315 100644 --- a/docs/user_guide/tutorial.md +++ b/docs/user_guide/tutorial.md @@ -133,7 +133,7 @@ rc = 4.0 # cutoff pot = H.createPotential(pdb.topology, nonbondedCutoff=rc) ``` -The `Hamiltonian` class will parse tags in XML file and invoke corresponding potential functions. We can access those potentials in the `Potential` object (`pot`) by the name of the corresponding force: +The `Hamiltonian` class will parse tags in XML file and invoke corresponding potential functions. We can access those potentials in the `Potential` object (`pot`) by the name of the corresponding force ``` bondE = pot.dmff_potentials['HarmonicBondForce'] @@ -141,6 +141,12 @@ angleE = pot.dmff_potentials['HarmonicAngleForce'] nonBondE = pot.dmff_potentials['NonbondedForce'] ``` +and access the covalent map from `Potential.meta["cov_map"]` + +``` +cov_map = pot.meta["cov_map"] +``` + > Note: only when the `createPotential` method is called can potentials be obtained Next, we need to construct neighbor list. Here we use the code from `jax_md`: @@ -157,7 +163,7 @@ Also, we provide a wrapper to simplify neighborList construction: ``` from dmff import NeighborList -nblist = NeighborList(box, rc) +nblist = NeighborList(box, rc, cov_map) nblist.allocate(positions) pairs = nblist.pairs # equivalent to nbr.idx.T distance = nblist.distance # distance between pairs @@ -165,7 +171,7 @@ dr = nblist.dr # distance vector ``` -`pairs` is a `(N, 2)` shape array, which indicates the index of atom i and atom j. ATTENTION: pairs array contains many **invalid** index. For example, in this case, we only have 6 atoms and pairs' shape maybe `(18, 2)`. And even there are three `[6, 6]` pairs which are obviously out of range. Because `jax-md` takes advantage of the feature of Jax.numpy, which will not throw an error when the index out of range, and return the [last element](https://jax.readthedocs.io/en/latest/notebooks/Common_Gotchas_in_JAX.html#out-of-bounds-indexing). +`pairs` is a `(N, 3)` shape array, which indicates the index of atom i, atom j, and the covalent distance between i and j. ATTENTION: pairs array contains many **invalid** index. For example, in this case, we only have 6 atoms and pairs' shape maybe `(18, 3)`. And even there are three `[6, 6]` pairs which are obviously out of range. Because `jax-md` takes advantage of the feature of Jax.numpy, which will not throw an error when the index out of range, and return the [last element](https://jax.readthedocs.io/en/latest/notebooks/Common_Gotchas_in_JAX.html#out-of-bounds-indexing). THe force field parameters are stored as a dictionary and can be accessed from Hamiltonian. Using it, we can calculate energy and force using the aforementioned potential: diff --git a/examples/classical/demo.ipynb b/examples/classical/demo.ipynb index 6671e310f..39777ad0a 100644 --- a/examples/classical/demo.ipynb +++ b/examples/classical/demo.ipynb @@ -131,7 +131,7 @@ " [0.0, 10.0, 0.0],\n", " [0.0, 0.0, 10.0]\n", "])\n", - "nbList = NeighborList(box, rc=4)\n", + "nbList = NeighborList(box, rc=4, potentials.meta[\"cov_map\"])\n", "nbList.allocate(positions)\n", "pairs = nbList.pairs\n", "nbfunc = potentials.dmff_potentials['NonbondedForce']\n", diff --git a/examples/mbar/demo.ipynb b/examples/mbar/demo.ipynb index 01da8e00d..cbd7ea21d 100644 --- a/examples/mbar/demo.ipynb +++ b/examples/mbar/demo.ipynb @@ -44,7 +44,7 @@ "import mdtraj as md\n", "from tqdm import tqdm, trange\n", "import matplotlib.pyplot as plt\n", - "from dmff.mbar import MBAREstimator, SampleState, TargetState, Sample, OpenMMSampleState\n", + "from dmff.mbar import MBAREstimator, SampleState, TargetState, Sample, OpenMMSampleState, buildTrajEnergyFunction\n", "from dmff.optimize import MultiTransform, genOptimizer\n", "from dmff import Hamiltonian, NeighborListFreud\n", "import optax\n", @@ -221,7 +221,9 @@ "id": "162885fc", "metadata": {}, "source": [ - "## define a function to calculate DMFF energy using mdtraj.Trajectory as input" + "## define a function to calculate DMFF energy using mdtraj.Trajectory as input\n", + "\n", + "Here we use \"buildEnergyFunction\" function generator to build a function which can calculate energies of a trajectory with the MDTraj trajectory itself and a parameter set." ] }, { @@ -235,32 +237,11 @@ "top_pdb = app.PDBFile(\"box_relaxed.pdb\")\n", "pot = hamilt.createPotential(top_pdb.topology, nonbondedMethod=app.PME, nonbondedCutoff=1.1*unit.nanometer, ethresh=1e-4)\n", "efunc = pot.getPotentialFunc()\n", - "nbgen = [g for g in hamilt.getGenerators() if g.name == \"NonbondedForce\"][0]\n", - "\n", - "def target_energy_function(traj, parameters):\n", - " pos_list, box_list, pairs_list, vol_list = [], [], [], []\n", - " for frame in tqdm(traj):\n", - " aa, bb, cc = frame.openmm_boxes(0).value_in_unit(unit.nanometer)\n", - " box = jnp.array([[aa[0], aa[1], aa[2]], [bb[0], bb[1], bb[2]],\n", - " [cc[0], cc[1], cc[2]]])\n", - " vol = aa[0] * bb[1] * cc[2]\n", - " positions = jnp.array(frame.xyz[0, :, :])\n", - " nbobj = NeighborListFreud(box, 0.9, nbgen.covalent_map)\n", - " nbobj.capacity_multiplier = 1\n", - " pairs = nbobj.allocate(positions)\n", - " box_list.append(box)\n", - " pairs_list.append(pairs)\n", - " vol_list.append(vol)\n", - " pos_list.append(positions)\n", "\n", - " pmax = max([p.shape[0] for p in pairs_list])\n", - " pairs_jax = np.zeros((traj.n_frames, pmax, 3), dtype=int) + traj.n_atoms\n", - " for nframe in range(traj.n_frames):\n", - " pair = pairs_list[nframe]\n", - " pairs_jax[nframe,:pair.shape[0],:] = pair[:,:]\n", - " pairs_jax = jax.numpy.array(pairs_jax)\n", - " eners = [efunc(pos_list[i], box_list[i], pairs_jax[i], parameters) + 0.06023 * vol_list[i] for i in trange(traj.n_frames)]\n", - " return eners" + "target_energy_function = buildTrajEnergyFunction(efunc,\n", + " pot.meta[\"cov_map\"],\n", + " 1.1,\n", + " ensemble=\"npt\")" ] }, { diff --git a/examples/smirks/demo.ipynb b/examples/smirks/demo.ipynb index e7e98caeb..9c518f03e 100644 --- a/examples/smirks/demo.ipynb +++ b/examples/smirks/demo.ipynb @@ -99,7 +99,7 @@ "source": [ "pos = jnp.array(mol.GetConformer().GetPositions()) / 10 # angstrom -> nm\n", "box = jnp.eye(3, dtype=jnp.float32)\n", - "nblist = NeighborList(box, 1.0, h_smk.getCovalentMap())\n", + "nblist = NeighborList(box, 1.0, potObj.meta[\"cov_map\"])\n", "nblist.allocate(pos)\n", "pairs = nblist.pairs\n", "energy = func(pos, box, pairs, h_smk.getParameters())\n", diff --git a/requirements.txt b/requirements.txt index 9dd3170c3..9d9f862b5 100644 --- a/requirements.txt +++ b/requirements.txt @@ -9,4 +9,6 @@ mkdocstrings-python>=0.7.0 pygments>=2.12 jax>=0.3.7,<0.3.16 jaxlib>=0.3.7,<0.3.16 -pymbar==4.0.1 \ No newline at end of file +pymbar==4.0.1 +tqdm==4.64.1 +rdkit==2022.03.2 diff --git a/setup.py b/setup.py index 3461b0e97..a0d782e4f 100644 --- a/setup.py +++ b/setup.py @@ -39,12 +39,12 @@ def setup(scm=None): long_description=readme, long_description_content_type="text/markdown", url="https://github.com/deepmodeling/DMFF", - python_requires="~=3.6", + python_requires="~=3.8", packages=packages, data_files=[], package_data={}, classifiers=[ - "Programming Language :: Python :: 3.7", + "Programming Language :: Python :: 3.8", "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)", ], keywords='DMFF', diff --git a/tests/test_classical/test_coul.py b/tests/test_classical/test_coul.py index afbce7d01..32adad2f1 100644 --- a/tests/test_classical/test_coul.py +++ b/tests/test_classical/test_coul.py @@ -23,8 +23,7 @@ def test_coul_force(self, pdb, prm, value): pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) rc = 4 - gen = h.getGenerators()[-1] - nblist = NeighborList(box, rc, gen.covalent_map) + nblist = NeighborList(box, rc, potential.meta["cov_map"]) nblist.allocate(pos) pairs = nblist.pairs coulE = potential.getPotentialFunc(names="NonbondedForce") @@ -71,8 +70,7 @@ def test_coul_res_large_force(self, pdb, prm, value): pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) rc = 4 - gen = h.getGenerators()[-1] - nblist = NeighborList(box, rc, gen.covalent_map) + nblist = NeighborList(box, rc, potential.meta["cov_map"]) nblist.allocate(pos) pairs = nblist.pairs coulE = potential.getPotentialFunc() @@ -116,9 +114,7 @@ def test_coul_pme(self, pdb, prm, value): [ 0.00, 0.00, 1.20] ]) - gen = h.getGenerators()[-1] - - nbList = NeighborList(box, rcut, gen.covalent_map) + nbList = NeighborList(box, rcut, potential.meta["cov_map"]) nbList.allocate(positions) pairs = nbList.pairs func = potential.getPotentialFunc(names=["NonbondedForce"]) diff --git a/tests/test_classical/test_fep.py b/tests/test_classical/test_fep.py index e9cbf2ab9..dad7b1563 100644 --- a/tests/test_classical/test_fep.py +++ b/tests/test_classical/test_fep.py @@ -47,8 +47,7 @@ def test_coul(self, pdb, prm, lambdas, energies, dvdls): [ 0.00, 1.20, 0.00], [ 0.00, 0.00, 1.20] ]) - gen = h.getGenerators()[-1] - nbList = NeighborList(box, rcut, gen.covalent_map) + nbList = NeighborList(box, rcut, potential.meta["cov_map"]) nbList.allocate(positions) pairs = nbList.pairs func = jax.value_and_grad(potential.dmff_potentials["NonbondedForce"], argnums=-1) @@ -103,8 +102,7 @@ def test_vdw(self, pdb, prm, lambdas, energies, dvdls): [ 0.00, 1.20, 0.00], [ 0.00, 0.00, 1.20] ]) - gen = h.getGenerators()[-1] - nbList = NeighborList(box, rcut, gen.covalent_map) + nbList = NeighborList(box, rcut, potential.meta["cov_map"]) nbList.allocate(positions) pairs = nbList.pairs func = jax.value_and_grad(potential.dmff_potentials["NonbondedForce"], argnums=-2) diff --git a/tests/test_classical/test_gaff2.py b/tests/test_classical/test_gaff2.py index f8b8aca90..9b1a7fc65 100644 --- a/tests/test_classical/test_gaff2.py +++ b/tests/test_classical/test_gaff2.py @@ -24,8 +24,7 @@ def test_gaff2_lj_force(self, pdb, prm, value): pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) rc = 4 - gen = h.getGenerators()[-1] - nblist = NeighborList(box, rc, gen.covalent_map) + nblist = NeighborList(box, rc, potential.meta["cov_map"]) nblist.allocate(pos) pairs = nblist.pairs ljE = potential.getPotentialFunc() @@ -61,8 +60,7 @@ def test_gaff2_force(self, pdb, prm, values): pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[20.0, 0.0, 0.0], [0.0, 20.0, 0.0], [0.0, 0.0, 20.0]]) rc = 4 - gen = h.getGenerators()[-1] - nblist = NeighborList(box, rc, gen.covalent_map) + nblist = NeighborList(box, rc, potential.meta["cov_map"]) nblist.allocate(pos) pairs = nblist.pairs for ne, energy in enumerate(potential.dmff_potentials.values()): @@ -98,8 +96,7 @@ def test_gaff2_total(self, pdb, prm, values): pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[20.0, 0.0, 0.0], [0.0, 20.0, 0.0], [0.0, 0.0, 20.0]]) rc = 4 - gen = h.getGenerators()[-1] - nblist = NeighborList(box, rc, gen.covalent_map) + nblist = NeighborList(box, rc, potential.meta["cov_map"]) nblist.allocate(pos) pairs = nblist.pairs efunc = potential.getPotentialFunc() diff --git a/tests/test_classical/test_lj.py b/tests/test_classical/test_lj.py index fc6b5766f..711b4dd6a 100644 --- a/tests/test_classical/test_lj.py +++ b/tests/test_classical/test_lj.py @@ -21,10 +21,9 @@ def test_lj_force(self, pdb, prm, value): nonbondedMethod=app.NoCutoff, constraints=None, removeCMMotion=False) - gen = h.getGenerators()[0] pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = jnp.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - nblist = NeighborList(box, 4.0, gen.covalent_map) + nblist = NeighborList(box, 4.0, potential.meta["cov_map"]) nblist.allocate(pos) pairs = nblist.pairs ljE = potential.getPotentialFunc() @@ -47,8 +46,7 @@ def test_lj_large_force(self, pdb, prm, value): removeCMMotion=False) pos = jnp.asarray(pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer)) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - gen = h.getGenerators()[0] - nblist = NeighborList(box, 4.0, gen.covalent_map) + nblist = NeighborList(box, 4.0, potential.meta["cov_map"]) nblist.allocate(pos) pairs = nblist.pairs ljE = potential.getPotentialFunc() @@ -67,8 +65,7 @@ def test_lj_params_check(self): removeCMMotion=False) pos = pdb.getPositions(asNumpy=True).value_in_unit(unit.nanometer) box = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) - gen = h.getGenerators()[0] - nblist = NeighborList(box, 4.0, gen.covalent_map) + nblist = NeighborList(box, 4.0, potential.meta["cov_map"]) nblist.allocate(pos) pairs = nblist.pairs ljE = potential.getPotentialFunc() diff --git a/tests/test_classical/test_smirks.py b/tests/test_classical/test_smirks.py index 3f200b71a..5e23905e6 100644 --- a/tests/test_classical/test_smirks.py +++ b/tests/test_classical/test_smirks.py @@ -56,7 +56,7 @@ def test_vsite(name: str): pos_vsite = jnp.array(newmol.GetConformer().GetPositions()) / 10 box = jnp.eye(3, dtype=jnp.float32) - nblist = NeighborList(box, 1.0, h_smirks.getCovalentMap()) + nblist = NeighborList(box, 1.0, pot_vsite.meta["cov_map"]) nblist.allocate(pos_vsite) pairs_vsite = nblist.pairs @@ -80,7 +80,7 @@ def test_vsite(name: str): pot_typing = h_typing.createPotential(top) pos = jnp.array(rdmol.GetConformer().GetPositions()) / 10 box = jnp.eye(3, dtype=jnp.float32) - nblist = NeighborList(box, 1.0, h_typing.getCovalentMap()) + nblist = NeighborList(box, 1.0, pot_typing.meta["cov_map"]) nblist.allocate(pos) pairs = nblist.pairs nbfunc = jax.value_and_grad(pot_typing.dmff_potentials['NonbondedForce'], argnums=-1, allow_int=True) diff --git a/tests/test_mbar/test_mbar.py b/tests/test_mbar/test_mbar.py index 9482ec695..3c9468d21 100644 --- a/tests/test_mbar/test_mbar.py +++ b/tests/test_mbar/test_mbar.py @@ -1,4 +1,4 @@ -from dmff.mbar import MBAREstimator, Sample, SampleState, TargetState, OpenMMSampleState +from dmff.mbar import MBAREstimator, Sample, SampleState, TargetState, OpenMMSampleState, buildTrajEnergyFunction import dmff import pytest import jax @@ -28,43 +28,11 @@ def test_mbar_free_energy_diff(self, pdb, prm1, traj1, prm2, traj2, prm3): nonbondedMethod=app.PME, nonbondedCutoff=0.9 * unit.nanometer) efunc = pot.getPotentialFunc() - nbgen = None - for gen in h.getGenerators(): - if isinstance(gen, dmff.generators.NonbondedJaxGenerator): - nbgen = gen - - def target_energy_function(traj, parameters): - pos_list, box_list, pairs_list, vol_list = [], [], [], [] - for frame in tqdm(traj): - aa, bb, cc = frame.openmm_boxes(0).value_in_unit( - unit.nanometer) - box = jnp.array([[aa[0], aa[1], aa[2]], [bb[0], bb[1], bb[2]], - [cc[0], cc[1], cc[2]]]) - vol = aa[0] * bb[1] * cc[2] - positions = jnp.array(frame.xyz[0, :, :]) - nbobj = NeighborListFreud(box, 0.9, nbgen.covalent_map) - nbobj.capacity_multiplier = 1 - pairs = nbobj.allocate(positions) - box_list.append(box) - pairs_list.append(pairs) - vol_list.append(vol) - pos_list.append(positions) - - pmax = max([p.shape[0] for p in pairs_list]) - pairs_jax = np.zeros( - (traj.n_frames, pmax, 3), dtype=int) + traj.n_atoms - for nframe in range(traj.n_frames): - pair = pairs_list[nframe] - pairs_jax[nframe, :pair.shape[0], :] = pair[:, :] - pairs_jax = jax.numpy.array(pairs_jax) - pos_list = jnp.array(pos_list) - box_list = jnp.array(box_list) - vol_list = jnp.array(vol_list) - eners = [ - efunc(pos_list[i], box_list[i], pairs_jax[i], parameters) + - 0.06023 * vol_list[i] for i in range(traj.n_frames) - ] - return eners + + target_energy_function = buildTrajEnergyFunction(efunc, + pot.meta["cov_map"], + 0.9, + ensemble="npt") target_state = TargetState(300.0, target_energy_function) @@ -234,43 +202,11 @@ def test_mbar_weight(self, pdb, prm1, traj1, prm2, traj2, prm3): nonbondedMethod=app.PME, nonbondedCutoff=0.9 * unit.nanometer) efunc = pot.getPotentialFunc() - nbgen = None - for gen in h.getGenerators(): - if isinstance(gen, dmff.generators.NonbondedJaxGenerator): - nbgen = gen - - def target_energy_function(traj, parameters): - pos_list, box_list, pairs_list, vol_list = [], [], [], [] - for frame in tqdm(traj): - aa, bb, cc = frame.openmm_boxes(0).value_in_unit( - unit.nanometer) - box = jnp.array([[aa[0], aa[1], aa[2]], [bb[0], bb[1], bb[2]], - [cc[0], cc[1], cc[2]]]) - vol = aa[0] * bb[1] * cc[2] - positions = jnp.array(frame.xyz[0, :, :]) - nbobj = NeighborListFreud(box, 0.9, nbgen.covalent_map) - nbobj.capacity_multiplier = 1 - pairs = nbobj.allocate(positions) - box_list.append(box) - pairs_list.append(pairs) - vol_list.append(vol) - pos_list.append(positions) - - pmax = max([p.shape[0] for p in pairs_list]) - pairs_jax = np.zeros( - (traj.n_frames, pmax, 3), dtype=int) + traj.n_atoms - for nframe in range(traj.n_frames): - pair = pairs_list[nframe] - pairs_jax[nframe, :pair.shape[0], :] = pair[:, :] - pairs_jax = jax.numpy.array(pairs_jax) - pos_list = jnp.array(pos_list) - box_list = jnp.array(box_list) - vol_list = jnp.array(vol_list) - eners = [ - efunc(pos_list[i], box_list[i], pairs_jax[i], parameters) + - 0.06023 * vol_list[i] for i in range(traj.n_frames) - ] - return eners + + target_energy_function = buildTrajEnergyFunction(efunc, + pot.meta["cov_map"], + 0.9, + ensemble="npt") target_state = TargetState(300.0, target_energy_function)

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