log started: Mon Apr 11 10:09:53 2011 Log file: ./leap.log > # > # ----- leaprc for loading the ff03 (Duan et al.) force field > # > # load atom type hybridizations > # > addAtomTypes { > { "H" "H" "sp3" } > { "HO" "H" "sp3" } > { "HS" "H" "sp3" } > { "H1" "H" "sp3" } > { "H2" "H" "sp3" } > { "H3" "H" "sp3" } > { "H4" "H" "sp3" } > { "H5" "H" "sp3" } > { "HW" "H" "sp3" } > { "HC" "H" "sp3" } > { "HA" "H" "sp3" } > { "HP" "H" "sp3" } > { "OH" "O" "sp3" } > { "OS" "O" "sp3" } > { "O" "O" "sp2" } > { "O2" "O" "sp2" } > { "OW" "O" "sp3" } > { "CT" "C" "sp3" } > { "CH" "C" "sp3" } > { "C2" "C" "sp3" } > { "C3" "C" "sp3" } > { "C" "C" "sp2" } > { "C*" "C" "sp2" } > { "CA" "C" "sp2" } > { "CB" "C" "sp2" } > { "CC" "C" "sp2" } > { "CN" "C" "sp2" } > { "CM" "C" "sp2" } > { "CK" "C" "sp2" } > { "CQ" "C" "sp2" } > { "CD" "C" "sp2" } > { "CE" "C" "sp2" } > { "CF" "C" "sp2" } > { "CG" "C" "sp2" } > { "CP" "C" "sp2" } > { "CI" "C" "sp2" } > { "CJ" "C" "sp2" } > { "CW" "C" "sp2" } > { "CV" "C" "sp2" } > { "CR" "C" "sp2" } > { "CA" "C" "sp2" } > { "CY" "C" "sp2" } > { "C0" "C" "sp2" } > { "MG" "Mg" "sp3" } > { "N" "N" "sp2" } > { "NA" "N" "sp2" } > { "N2" "N" "sp2" } > { "N*" "N" "sp2" } > { "NP" "N" "sp2" } > { "NQ" "N" "sp2" } > { "NB" "N" "sp2" } > { "NC" "N" "sp2" } > { "NT" "N" "sp3" } > { "N3" "N" "sp3" } > { "S" "S" "sp3" } > { "SH" "S" "sp3" } > { "P" "P" "sp3" } > { "LP" "" "sp3" } > { "F" "F" "sp3" } > { "CL" "Cl" "sp3" } > { "BR" "Br" "sp3" } > { "I" "I" "sp3" } > { "FE" "Fe" "sp3" } > # things should be there > { "IM" "Cl" "sp3" } > { "IP" "Na" "sp3" } > { "Li" "Li" "sp3" } > { "K" "K" "sp3" } > { "Rb" "Rb" "sp3" } > { "Cs" "Cs" "sp3" } > { "Zn" "Zn" "sp3" } > { "IB" "Na" "sp3" } > # "new" types > { "H0" "H" "sp3" } > > } > # > # Load the main parameter set. > # > parm99 = loadamberparams parm99.dat Loading parameters: /usr/local/amber/amber10/dat/leap/parm/parm99.dat Reading title: PARM99 for DNA,RNA,AA, organic molecules, TIP3P wat. Polariz.& LP incl.02/04/99 (UNKNOWN ATOM TYPE: HZ) (UNKNOWN ATOM TYPE: NY) (UNKNOWN ATOM TYPE: LP) > frcmod03 = loadamberparams frcmod.ff03 Loading parameters: /usr/local/amber/amber10/dat/leap/parm/frcmod.ff03 Reading force field modification type file (frcmod) Reading title: Duan et al ff03 phi psi torsions > > # > # Load water and ions > # > loadOff ions94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/ions94.lib Loading: CIO Loading: Cl- Loading: Cs+ Loading: IB Loading: K+ Loading: Li+ Loading: MG2 Loading: Na+ Loading: Rb+ > loadOff solvents.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/solvents.lib Loading: CHCL3BOX Loading: DC4 Loading: MEOHBOX Loading: NMABOX Loading: PL3 Loading: POL3BOX Loading: QSPCFWBOX Loading: SPC Loading: SPCBOX Loading: SPCFWBOX Loading: SPF Loading: SPG Loading: T4E Loading: TIP3PBOX Loading: TIP3PFBOX Loading: TIP4PBOX Loading: TIP4PEWBOX Loading: TP3 Loading: TP4 Loading: TP5 Loading: TPF > HOH = TP3 > WAT = TP3 > > # > # Load the existing 94 lib for nucleic acids and C- and N- terminal groups > # > # > # Load DNA/RNA libraries > # > loadOff all_nucleic94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_nucleic94.lib Loading: DA Loading: DA3 Loading: DA5 Loading: DAN Loading: DC Loading: DC3 Loading: DC5 Loading: DCN Loading: DG Loading: DG3 Loading: DG5 Loading: DGN Loading: DT Loading: DT3 Loading: DT5 Loading: DTN Loading: RA Loading: RA3 Loading: RA5 Loading: RAN Loading: RC Loading: RC3 Loading: RC5 Loading: RCN Loading: RG Loading: RG3 Loading: RG5 Loading: RGN Loading: RU Loading: RU3 Loading: RU5 Loading: RUN > # > # Load main chain and terminating > # amino acid libraries. > # > loadOff all_aminoct94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_aminoct94.lib Loading: CALA Loading: CARG Loading: CASN Loading: CASP Loading: CCYS Loading: CCYX Loading: CGLN Loading: CGLU Loading: CGLY Loading: CHID Loading: CHIE Loading: CHIP Loading: CILE Loading: CLEU Loading: CLYS Loading: CMET Loading: CPHE Loading: CPRO Loading: CSER Loading: CTHR Loading: CTRP Loading: CTYR Loading: CVAL Loading: NHE Loading: NME > loadOff all_aminont94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_aminont94.lib Loading: ACE Loading: NALA Loading: NARG Loading: NASN Loading: NASP Loading: NCYS Loading: NCYX Loading: NGLN Loading: NGLU Loading: NGLY Loading: NHID Loading: NHIE Loading: NHIP Loading: NILE Loading: NLEU Loading: NLYS Loading: NMET Loading: NPHE Loading: NPRO Loading: NSER Loading: NTHR Loading: NTRP Loading: NTYR Loading: NVAL > loadOff all_amino03.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_amino03.lib Loading: ACE Loading: ALA Loading: ARG Loading: ASH Loading: ASN Loading: ASP Loading: CYM Loading: CYS Loading: CYX Loading: GLH Loading: GLN Loading: GLU Loading: GLY Loading: HID Loading: HIE Loading: HIP Loading: ILE Loading: LEU Loading: LYN Loading: LYS Loading: MET Loading: NHE Loading: NME Loading: PHE Loading: PRO Loading: SER Loading: THR Loading: TRP Loading: TYR Loading: VAL > > # > # Define the PDB name map for the amino acids and DNA. > # > addPdbResMap { > { 0 "ALA" "NALA" } { 1 "ALA" "CALA" } > { 0 "ARG" "NARG" } { 1 "ARG" "CARG" } > { 0 "ASN" "NASN" } { 1 "ASN" "CASN" } > { 0 "ASP" "NASP" } { 1 "ASP" "CASP" } > { 0 "CYS" "NCYS" } { 1 "CYS" "CCYS" } > { 0 "CYX" "NCYX" } { 1 "CYX" "CCYX" } > { 0 "GLN" "NGLN" } { 1 "GLN" "CGLN" } > { 0 "GLU" "NGLU" } { 1 "GLU" "CGLU" } > { 0 "GLY" "NGLY" } { 1 "GLY" "CGLY" } > { 0 "HID" "NHID" } { 1 "HID" "CHID" } > { 0 "HIE" "NHIE" } { 1 "HIE" "CHIE" } > { 0 "HIP" "NHIP" } { 1 "HIP" "CHIP" } > { 0 "ILE" "NILE" } { 1 "ILE" "CILE" } > { 0 "LEU" "NLEU" } { 1 "LEU" "CLEU" } > { 0 "LYS" "NLYS" } { 1 "LYS" "CLYS" } > { 0 "MET" "NMET" } { 1 "MET" "CMET" } > { 0 "PHE" "NPHE" } { 1 "PHE" "CPHE" } > { 0 "PRO" "NPRO" } { 1 "PRO" "CPRO" } > { 0 "SER" "NSER" } { 1 "SER" "CSER" } > { 0 "THR" "NTHR" } { 1 "THR" "CTHR" } > { 0 "TRP" "NTRP" } { 1 "TRP" "CTRP" } > { 0 "TYR" "NTYR" } { 1 "TYR" "CTYR" } > { 0 "VAL" "NVAL" } { 1 "VAL" "CVAL" } > { 0 "HIS" "NHIS" } { 1 "HIS" "CHIS" } > { 0 "GUA" "DG5" } { 1 "GUA" "DG3" } { "GUA" "DG" } > { 0 "ADE" "DA5" } { 1 "ADE" "DA3" } { "ADE" "DA" } > { 0 "CYT" "DC5" } { 1 "CYT" "DC3" } { "CYT" "DC" } > { 0 "THY" "DT5" } { 1 "THY" "DT3" } { "THY" "DT" } > { 0 "G" "DG5" } { 1 "G" "DG3" } { "G" "DG" } { "GN" "DGN" } > { 0 "A" "DA5" } { 1 "A" "DA3" } { "A" "DA" } { "AN" "DAN" } > { 0 "C" "DC5" } { 1 "C" "DC3" } { "C" "DC" } { "CN" "DCN" } > { 0 "T" "DT5" } { 1 "T" "DT3" } { "T" "DT" } { "TN" "DTN" } > { 0 "C5" "DC5" } > { 0 "G5" "DG5" } > { 0 "A5" "DA5" } > { 0 "T5" "DT5" } > { 1 "C3" "DC3" } > { 1 "G3" "DG3" } > { 1 "A3" "DA3" } > { 1 "T3" "DT3" } > > } > > addPdbAtomMap { > { "O5*" "O5'" } > { "C5*" "C5'" } > { "C4*" "C4'" } > { "O4*" "O4'" } > { "C3*" "C3'" } > { "O3*" "O3'" } > { "C2*" "C2'" } > { "C1*" "C1'" } > { "C5M" "C7" } > { "H1*" "H1'" } > { "H2*1" "H2'1" } > { "H2*2" "H2'2" } > { "H3*" "H3'" } > { "H4*" "H4'" } > { "H5*1" "H5'1" } > { "H5*2" "H5'2" } > # old ff atom names -> new > { "O1'" "O4'" } > { "OA" "O1P" } > { "OB" "O2P" } > } > > > # > # assumed that most often proteins use HIE > # > NHIS = NHIE > HIS = HIE > CHIS = CHIE > a = loadpdb a.pdb Loading PDB file: ./a.pdb Enter zPdbReadScan from call depth 0. Exit zPdbReadScan from call depth 0. Matching PDB residue names to LEaP variables. Mapped residue ILE, term: Terminal/beginning, seq. number: 0 to: NILE. (Residue 1: ILE, Nonterminal, was not found in name map.) (Residue 2: ILE, Nonterminal, was not found in name map.) (Residue 3: ALA, Nonterminal, was not found in name map.) (Residue 4: THR, Nonterminal, was not found in name map.) (Residue 5: LYS, Nonterminal, was not found in name map.) (Residue 6: ASN, Nonterminal, was not found in name map.) (Residue 7: GLY, Nonterminal, was not found in name map.) (Residue 8: LYS, Nonterminal, was not found in name map.) (Residue 9: VAL, Nonterminal, was not found in name map.) (Residue 10: ARG, Nonterminal, was not found in name map.) (Residue 11: GLY, Nonterminal, was not found in name map.) (Residue 12: MET, Nonterminal, was not found in name map.) (Residue 13: GLN, Nonterminal, was not found in name map.) (Residue 14: LEU, Nonterminal, was not found in name map.) (Residue 15: THR, Nonterminal, was not found in name map.) (Residue 16: VAL, Nonterminal, was not found in name map.) (Residue 17: PHE, Nonterminal, was not found in name map.) (Residue 18: GLY, Nonterminal, was not found in name map.) (Residue 19: GLY, Nonterminal, was not found in name map.) (Residue 20: THR, Nonterminal, was not found in name map.) (Residue 21: VAL, Nonterminal, was not found in name map.) (Residue 22: THR, Nonterminal, was not found in name map.) (Residue 23: ALA, Nonterminal, was not found in name map.) (Residue 24: PHE, Nonterminal, was not found in name map.) (Residue 25: LEU, Nonterminal, was not found in name map.) (Residue 26: GLY, Nonterminal, was not found in name map.) (Residue 27: ILE, Nonterminal, was not found in name map.) (Residue 28: PRO, Nonterminal, was not found in name map.) (Residue 29: TYR, Nonterminal, was not found in name map.) (Residue 30: ALA, Nonterminal, was not found in name map.) (Residue 31: GLN, Nonterminal, was not found in name map.) (Residue 32: PRO, Nonterminal, was not found in name map.) (Residue 33: PRO, Nonterminal, was not found in name map.) (Residue 34: LEU, Nonterminal, was not found in name map.) (Residue 35: GLY, Nonterminal, was not found in name map.) (Residue 36: ARG, Nonterminal, was not found in name map.) (Residue 37: LEU, Nonterminal, was not found in name map.) (Residue 38: ARG, Nonterminal, was not found in name map.) (Residue 39: PHE, Nonterminal, was not found in name map.) (Residue 40: LYS, Nonterminal, was not found in name map.) (Residue 41: LYS, Nonterminal, was not found in name map.) (Residue 42: PRO, Nonterminal, was not found in name map.) (Residue 43: GLN, Nonterminal, was not found in name map.) (Residue 44: SER, Nonterminal, was not found in name map.) (Residue 45: LEU, Nonterminal, was not found in name map.) (Residue 46: THR, Nonterminal, was not found in name map.) (Residue 47: LYS, Nonterminal, was not found in name map.) (Residue 48: TRP, Nonterminal, was not found in name map.) (Residue 49: SER, Nonterminal, was not found in name map.) (Residue 50: ASP, Nonterminal, was not found in name map.) (Residue 51: ILE, Nonterminal, was not found in name map.) (Residue 52: TRP, Nonterminal, was not found in name map.) (Residue 53: ASN, Nonterminal, was not found in name map.) (Residue 54: ALA, Nonterminal, was not found in name map.) (Residue 55: THR, Nonterminal, was not found in name map.) (Residue 56: LYS, Nonterminal, was not found in name map.) (Residue 57: TYR, Nonterminal, was not found in name map.) (Residue 58: ALA, Nonterminal, was not found in name map.) (Residue 59: ASN, Nonterminal, was not found in name map.) (Residue 60: SER, Nonterminal, was not found in name map.) (Residue 61: CYX, Nonterminal, was not found in name map.) (Residue 62: CYS, Nonterminal, was not found in name map.) (Residue 63: GLN, Nonterminal, was not found in name map.) (Residue 64: ASN, Nonterminal, was not found in name map.) (Residue 65: ILE, Nonterminal, was not found in name map.) (Residue 66: ASP, Nonterminal, was not found in name map.) (Residue 67: GLN, Nonterminal, was not found in name map.) (Residue 68: SER, Nonterminal, was not found in name map.) (Residue 69: PHE, Nonterminal, was not found in name map.) (Residue 70: PRO, Nonterminal, was not found in name map.) (Residue 71: GLY, Nonterminal, was not found in name map.) (Residue 72: PHE, Nonterminal, was not found in name map.) (Residue 73: HID, Nonterminal, was not found in name map.) (Residue 74: GLY, Nonterminal, was not found in name map.) (Residue 75: SER, Nonterminal, was not found in name map.) (Residue 76: GLU, Nonterminal, was not found in name map.) (Residue 77: MET, Nonterminal, was not found in name map.) (Residue 78: TRP, Nonterminal, was not found in name map.) (Residue 79: ASN, Nonterminal, was not found in name map.) (Residue 80: PRO, Nonterminal, was not found in name map.) (Residue 81: ASN, Nonterminal, was not found in name map.) (Residue 82: THR, Nonterminal, was not found in name map.) (Residue 83: ASP, Nonterminal, was not found in name map.) (Residue 84: LEU, Nonterminal, was not found in name map.) (Residue 85: SER, Nonterminal, was not found in name map.) (Residue 86: GLU, Nonterminal, was not found in name map.) (Residue 87: ASP, Nonterminal, was not found in name map.) (Residue 88: CYX, Nonterminal, was not found in name map.) (Residue 89: LEU, Nonterminal, was not found in name map.) (Residue 90: TYR, Nonterminal, was not found in name map.) (Residue 91: LEU, Nonterminal, was not found in name map.) (Residue 92: ASN, Nonterminal, was not found in name map.) (Residue 93: VAL, Nonterminal, was not found in name map.) (Residue 94: TRP, Nonterminal, was not found in name map.) (Residue 95: ILE, Nonterminal, was not found in name map.) (Residue 96: PRO, Nonterminal, was not found in name map.) (Residue 97: ALA, Nonterminal, was not found in name map.) (Residue 98: PRO, Nonterminal, was not found in name map.) (Residue 99: LYS, Nonterminal, was not found in name map.) (Residue 100: PRO, Nonterminal, was not found in name map.) (Residue 101: LYS, Nonterminal, was not found in name map.) (Residue 102: ASN, Nonterminal, was not found in name map.) (Residue 103: ALA, Nonterminal, was not found in name map.) (Residue 104: THR, Nonterminal, was not found in name map.) (Residue 105: VAL, Nonterminal, was not found in name map.) (Residue 106: LEU, Nonterminal, was not found in name map.) (Residue 107: ILE, Nonterminal, was not found in name map.) (Residue 108: TRP, Nonterminal, was not found in name map.) (Residue 109: ILE, Nonterminal, was not found in name map.) (Residue 110: TYR, Nonterminal, was not found in name map.) (Residue 111: GLY, Nonterminal, was not found in name map.) (Residue 112: GLY, Nonterminal, was not found in name map.) (Residue 113: GLY, Nonterminal, was not found in name map.) (Residue 114: PHE, Nonterminal, was not found in name map.) (Residue 115: GLN, Nonterminal, was not found in name map.) (Residue 116: THR, Nonterminal, was not found in name map.) (Residue 117: GLY, Nonterminal, was not found in name map.) (Residue 118: THR, Nonterminal, was not found in name map.) (Residue 119: SER, Nonterminal, was not found in name map.) (Residue 120: SER, Nonterminal, was not found in name map.) (Residue 121: LEU, Nonterminal, was not found in name map.) (Residue 122: HID, Nonterminal, was not found in name map.) (Residue 123: VAL, Nonterminal, was not found in name map.) (Residue 124: TYR, Nonterminal, was not found in name map.) (Residue 125: ASP, Nonterminal, was not found in name map.) (Residue 126: GLY, Nonterminal, was not found in name map.) (Residue 127: LYS, Nonterminal, was not found in name map.) (Residue 128: PHE, Nonterminal, was not found in name map.) (Residue 129: LEU, Nonterminal, was not found in name map.) (Residue 130: ALA, Nonterminal, was not found in name map.) (Residue 131: ARG, Nonterminal, was not found in name map.) (Residue 132: VAL, Nonterminal, was not found in name map.) (Residue 133: GLU, Nonterminal, was not found in name map.) (Residue 134: ARG, Nonterminal, was not found in name map.) (Residue 135: VAL, Nonterminal, was not found in name map.) (Residue 136: ILE, Nonterminal, was not found in name map.) (Residue 137: VAL, Nonterminal, was not found in name map.) (Residue 138: VAL, Nonterminal, was not found in name map.) (Residue 139: SER, Nonterminal, was not found in name map.) (Residue 140: MET, Nonterminal, was not found in name map.) (Residue 141: ASN, Nonterminal, was not found in name map.) (Residue 142: TYR, Nonterminal, was not found in name map.) (Residue 143: ARG, Nonterminal, was not found in name map.) (Residue 144: VAL, Nonterminal, was not found in name map.) (Residue 145: GLY, Nonterminal, was not found in name map.) (Residue 146: ALA, Nonterminal, was not found in name map.) (Residue 147: LEU, Nonterminal, was not found in name map.) (Residue 148: GLY, Nonterminal, was not found in name map.) (Residue 149: PHE, Nonterminal, was not found in name map.) (Residue 150: LEU, Nonterminal, was not found in name map.) (Residue 151: ALA, Nonterminal, was not found in name map.) (Residue 152: LEU, Nonterminal, was not found in name map.) (Residue 153: PRO, Nonterminal, was not found in name map.) (Residue 154: GLY, Nonterminal, was not found in name map.) (Residue 155: ASN, Nonterminal, was not found in name map.) (Residue 156: PRO, Nonterminal, was not found in name map.) (Residue 157: GLU, Nonterminal, was not found in name map.) (Residue 158: ALA, Nonterminal, was not found in name map.) (Residue 159: PRO, Nonterminal, was not found in name map.) (Residue 160: GLY, Nonterminal, was not found in name map.) (Residue 161: ASN, Nonterminal, was not found in name map.) (Residue 162: MET, Nonterminal, was not found in name map.) (Residue 163: GLY, Nonterminal, was not found in name map.) (Residue 164: LEU, Nonterminal, was not found in name map.) (Residue 165: PHE, Nonterminal, was not found in name map.) (Residue 166: ASP, Nonterminal, was not found in name map.) (Residue 167: GLN, Nonterminal, was not found in name map.) (Residue 168: GLN, Nonterminal, was not found in name map.) (Residue 169: LEU, Nonterminal, was not found in name map.) (Residue 170: ALA, Nonterminal, was not found in name map.) (Residue 171: LEU, Nonterminal, was not found in name map.) (Residue 172: GLN, Nonterminal, was not found in name map.) (Residue 173: TRP, Nonterminal, was not found in name map.) (Residue 174: VAL, Nonterminal, was not found in name map.) (Residue 175: GLN, Nonterminal, was not found in name map.) (Residue 176: LYS, Nonterminal, was not found in name map.) (Residue 177: ASN, Nonterminal, was not found in name map.) (Residue 178: ILE, Nonterminal, was not found in name map.) (Residue 179: ALA, Nonterminal, was not found in name map.) (Residue 180: ALA, Nonterminal, was not found in name map.) (Residue 181: PHE, Nonterminal, was not found in name map.) (Residue 182: GLY, Nonterminal, was not found in name map.) (Residue 183: GLY, Nonterminal, was not found in name map.) (Residue 184: ASN, Nonterminal, was not found in name map.) (Residue 185: PRO, Nonterminal, was not found in name map.) (Residue 186: LYS, Nonterminal, was not found in name map.) (Residue 187: SER, Nonterminal, was not found in name map.) (Residue 188: VAL, Nonterminal, was not found in name map.) (Residue 189: THR, Nonterminal, was not found in name map.) (Residue 190: LEU, Nonterminal, was not found in name map.) (Residue 191: PHE, Nonterminal, was not found in name map.) (Residue 192: GLY, Nonterminal, was not found in name map.) (Residue 193: GLU, Nonterminal, was not found in name map.) (Residue 194: SER, Nonterminal, was not found in name map.) (Residue 195: ALA, Nonterminal, was not found in name map.) (Residue 196: GLY, Nonterminal, was not found in name map.) (Residue 197: ALA, Nonterminal, was not found in name map.) (Residue 198: ALA, Nonterminal, was not found in name map.) (Residue 199: SER, Nonterminal, was not found in name map.) (Residue 200: VAL, Nonterminal, was not found in name map.) (Residue 201: SER, Nonterminal, was not found in name map.) (Residue 202: LEU, Nonterminal, was not found in name map.) (Residue 203: HID, Nonterminal, was not found in name map.) (Residue 204: LEU, Nonterminal, was not found in name map.) (Residue 205: LEU, Nonterminal, was not found in name map.) (Residue 206: SER, Nonterminal, was not found in name map.) (Residue 207: PRO, Nonterminal, was not found in name map.) (Residue 208: GLY, Nonterminal, was not found in name map.) (Residue 209: SER, Nonterminal, was not found in name map.) (Residue 210: HID, Nonterminal, was not found in name map.) (Residue 211: SER, Nonterminal, was not found in name map.) (Residue 212: LEU, Nonterminal, was not found in name map.) (Residue 213: PHE, Nonterminal, was not found in name map.) (Residue 214: THR, Nonterminal, was not found in name map.) (Residue 215: ARG, Nonterminal, was not found in name map.) (Residue 216: ALA, Nonterminal, was not found in name map.) (Residue 217: ILE, Nonterminal, was not found in name map.) (Residue 218: LEU, Nonterminal, was not found in name map.) (Residue 219: GLN, Nonterminal, was not found in name map.) (Residue 220: SER, Nonterminal, was not found in name map.) (Residue 221: GLY, Nonterminal, was not found in name map.) (Residue 222: SER, Nonterminal, was not found in name map.) (Residue 223: PHE, Nonterminal, was not found in name map.) (Residue 224: ASN, Nonterminal, was not found in name map.) (Residue 225: ALA, Nonterminal, was not found in name map.) (Residue 226: PRO, Nonterminal, was not found in name map.) (Residue 227: TRP, Nonterminal, was not found in name map.) (Residue 228: ALA, Nonterminal, was not found in name map.) (Residue 229: VAL, Nonterminal, was not found in name map.) (Residue 230: THR, Nonterminal, was not found in name map.) (Residue 231: SER, Nonterminal, was not found in name map.) (Residue 232: LEU, Nonterminal, was not found in name map.) (Residue 233: TYR, Nonterminal, was not found in name map.) (Residue 234: GLU, Nonterminal, was not found in name map.) (Residue 235: ALA, Nonterminal, was not found in name map.) (Residue 236: ARG, Nonterminal, was not found in name map.) (Residue 237: ASN, Nonterminal, was not found in name map.) (Residue 238: ARG, Nonterminal, was not found in name map.) (Residue 239: THR, Nonterminal, was not found in name map.) (Residue 240: LEU, Nonterminal, was not found in name map.) (Residue 241: ASN, Nonterminal, was not found in name map.) (Residue 242: LEU, Nonterminal, was not found in name map.) (Residue 243: ALA, Nonterminal, was not found in name map.) (Residue 244: LYS, Nonterminal, was not found in name map.) (Residue 245: LEU, Nonterminal, was not found in name map.) (Residue 246: THR, Nonterminal, was not found in name map.) (Residue 247: GLY, Nonterminal, was not found in name map.) (Residue 248: CYX, Nonterminal, was not found in name map.) (Residue 249: SER, Nonterminal, was not found in name map.) (Residue 250: ARG, Nonterminal, was not found in name map.) (Residue 251: GLU, Nonterminal, was not found in name map.) (Residue 252: ASN, Nonterminal, was not found in name map.) (Residue 253: GLU, Nonterminal, was not found in name map.) (Residue 254: THR, Nonterminal, was not found in name map.) (Residue 255: GLU, Nonterminal, was not found in name map.) (Residue 256: ILE, Nonterminal, was not found in name map.) (Residue 257: ILE, Nonterminal, was not found in name map.) (Residue 258: LYS, Nonterminal, was not found in name map.) (Residue 259: CYX, Nonterminal, was not found in name map.) (Residue 260: LEU, Nonterminal, was not found in name map.) (Residue 261: ARG, Nonterminal, was not found in name map.) (Residue 262: ASN, Nonterminal, was not found in name map.) (Residue 263: LYS, Nonterminal, was not found in name map.) (Residue 264: ASP, Nonterminal, was not found in name map.) (Residue 265: PRO, Nonterminal, was not found in name map.) (Residue 266: GLN, Nonterminal, was not found in name map.) (Residue 267: GLU, Nonterminal, was not found in name map.) (Residue 268: ILE, Nonterminal, was not found in name map.) (Residue 269: LEU, Nonterminal, was not found in name map.) (Residue 270: LEU, Nonterminal, was not found in name map.) (Residue 271: ASN, Nonterminal, was not found in name map.) (Residue 272: GLU, Nonterminal, was not found in name map.) (Residue 273: ALA, Nonterminal, was not found in name map.) (Residue 274: PHE, Nonterminal, was not found in name map.) (Residue 275: VAL, Nonterminal, was not found in name map.) (Residue 276: VAL, Nonterminal, was not found in name map.) (Residue 277: PRO, Nonterminal, was not found in name map.) (Residue 278: TYR, Nonterminal, was not found in name map.) (Residue 279: GLY, Nonterminal, was not found in name map.) (Residue 280: THR, Nonterminal, was not found in name map.) (Residue 281: PRO, Nonterminal, was not found in name map.) (Residue 282: LEU, Nonterminal, was not found in name map.) (Residue 283: SER, Nonterminal, was not found in name map.) (Residue 284: VAL, Nonterminal, was not found in name map.) (Residue 285: ASN, Nonterminal, was not found in name map.) (Residue 286: PHE, Nonterminal, was not found in name map.) (Residue 287: GLY, Nonterminal, was not found in name map.) (Residue 288: PRO, Nonterminal, was not found in name map.) (Residue 289: THR, Nonterminal, was not found in name map.) (Residue 290: VAL, Nonterminal, was not found in name map.) (Residue 291: ASP, Nonterminal, was not found in name map.) (Residue 292: GLY, Nonterminal, was not found in name map.) (Residue 293: ASP, Nonterminal, was not found in name map.) (Residue 294: PHE, Nonterminal, was not found in name map.) (Residue 295: LEU, Nonterminal, was not found in name map.) (Residue 296: THR, Nonterminal, was not found in name map.) (Residue 297: ASP, Nonterminal, was not found in name map.) (Residue 298: MET, Nonterminal, was not found in name map.) (Residue 299: PRO, Nonterminal, was not found in name map.) (Residue 300: ASP, Nonterminal, was not found in name map.) (Residue 301: ILE, Nonterminal, was not found in name map.) (Residue 302: LEU, Nonterminal, was not found in name map.) (Residue 303: LEU, Nonterminal, was not found in name map.) (Residue 304: GLU, Nonterminal, was not found in name map.) (Residue 305: LEU, Nonterminal, was not found in name map.) (Residue 306: GLY, Nonterminal, was not found in name map.) (Residue 307: GLN, Nonterminal, was not found in name map.) (Residue 308: PHE, Nonterminal, was not found in name map.) (Residue 309: LYS, Nonterminal, was not found in name map.) (Residue 310: LYS, Nonterminal, was not found in name map.) (Residue 311: THR, Nonterminal, was not found in name map.) (Residue 312: GLN, Nonterminal, was not found in name map.) (Residue 313: ILE, Nonterminal, was not found in name map.) (Residue 314: LEU, Nonterminal, was not found in name map.) (Residue 315: VAL, Nonterminal, was not found in name map.) (Residue 316: GLY, Nonterminal, was not found in name map.) (Residue 317: VAL, Nonterminal, was not found in name map.) (Residue 318: ASN, Nonterminal, was not found in name map.) (Residue 319: LYS, Nonterminal, was not found in name map.) (Residue 320: ASP, Nonterminal, was not found in name map.) (Residue 321: GLU, Nonterminal, was not found in name map.) (Residue 322: GLY, Nonterminal, was not found in name map.) (Residue 323: THR, Nonterminal, was not found in name map.) (Residue 324: ALA, Nonterminal, was not found in name map.) (Residue 325: PHE, Nonterminal, was not found in name map.) (Residue 326: LEU, Nonterminal, was not found in name map.) (Residue 327: VAL, Nonterminal, was not found in name map.) (Residue 328: TYR, Nonterminal, was not found in name map.) (Residue 329: GLY, Nonterminal, was not found in name map.) (Residue 330: ALA, Nonterminal, was not found in name map.) (Residue 331: PRO, Nonterminal, was not found in name map.) (Residue 332: GLY, Nonterminal, was not found in name map.) (Residue 333: PHE, Nonterminal, was not found in name map.) (Residue 334: SER, Nonterminal, was not found in name map.) (Residue 335: LYS, Nonterminal, was not found in name map.) (Residue 336: ASP, Nonterminal, was not found in name map.) (Residue 337: ASN, Nonterminal, was not found in name map.) (Residue 338: ASN, Nonterminal, was not found in name map.) (Residue 339: SER, Nonterminal, was not found in name map.) (Residue 340: ILE, Nonterminal, was not found in name map.) (Residue 341: ILE, Nonterminal, was not found in name map.) (Residue 342: THR, Nonterminal, was not found in name map.) (Residue 343: ARG, Nonterminal, was not found in name map.) (Residue 344: LYS, Nonterminal, was not found in name map.) (Residue 345: GLU, Nonterminal, was not found in name map.) (Residue 346: PHE, Nonterminal, was not found in name map.) (Residue 347: GLN, Nonterminal, was not found in name map.) (Residue 348: GLU, Nonterminal, was not found in name map.) (Residue 349: GLY, Nonterminal, was not found in name map.) (Residue 350: LEU, Nonterminal, was not found in name map.) (Residue 351: LYS, Nonterminal, was not found in name map.) (Residue 352: ILE, Nonterminal, was not found in name map.) (Residue 353: PHE, Nonterminal, was not found in name map.) (Residue 354: PHE, Nonterminal, was not found in name map.) (Residue 355: PRO, Nonterminal, was not found in name map.) (Residue 356: GLY, Nonterminal, was not found in name map.) (Residue 357: VAL, Nonterminal, was not found in name map.) (Residue 358: SER, Nonterminal, was not found in name map.) (Residue 359: GLU, Nonterminal, was not found in name map.) (Residue 360: PHE, Nonterminal, was not found in name map.) (Residue 361: GLY, Nonterminal, was not found in name map.) (Residue 362: LYS, Nonterminal, was not found in name map.) (Residue 363: GLU, Nonterminal, was not found in name map.) (Residue 364: SER, Nonterminal, was not found in name map.) (Residue 365: ILE, Nonterminal, was not found in name map.) (Residue 366: LEU, Nonterminal, was not found in name map.) (Residue 367: PHE, Nonterminal, was not found in name map.) (Residue 368: HID, Nonterminal, was not found in name map.) (Residue 369: TYR, Nonterminal, was not found in name map.) (Residue 370: THR, Nonterminal, was not found in name map.) (Residue 371: ASP, Nonterminal, was not found in name map.) (Residue 372: TRP, Nonterminal, was not found in name map.) (Residue 373: VAL, Nonterminal, was not found in name map.) (Residue 374: ASP, Nonterminal, was not found in name map.) (Residue 375: ASP, Nonterminal, was not found in name map.) (Residue 376: GLN, Nonterminal, was not found in name map.) (Residue 377: ARG, Nonterminal, was not found in name map.) (Residue 378: PRO, Nonterminal, was not found in name map.) (Residue 379: GLU, Nonterminal, was not found in name map.) (Residue 380: ASN, Nonterminal, was not found in name map.) (Residue 381: TYR, Nonterminal, was not found in name map.) (Residue 382: ARG, Nonterminal, was not found in name map.) (Residue 383: GLU, Nonterminal, was not found in name map.) (Residue 384: ALA, Nonterminal, was not found in name map.) (Residue 385: LEU, Nonterminal, was not found in name map.) (Residue 386: GLY, Nonterminal, was not found in name map.) (Residue 387: ASP, Nonterminal, was not found in name map.) (Residue 388: VAL, Nonterminal, was not found in name map.) (Residue 389: VAL, Nonterminal, was not found in name map.) (Residue 390: GLY, Nonterminal, was not found in name map.) (Residue 391: ASP, Nonterminal, was not found in name map.) (Residue 392: TYR, Nonterminal, was not found in name map.) (Residue 393: ASN, Nonterminal, was not found in name map.) (Residue 394: PHE, Nonterminal, was not found in name map.) (Residue 395: ILE, Nonterminal, was not found in name map.) (Residue 396: CYX, Nonterminal, was not found in name map.) (Residue 397: PRO, Nonterminal, was not found in name map.) (Residue 398: ALA, Nonterminal, was not found in name map.) (Residue 399: LEU, Nonterminal, was not found in name map.) (Residue 400: GLU, Nonterminal, was not found in name map.) (Residue 401: PHE, Nonterminal, was not found in name map.) (Residue 402: THR, Nonterminal, was not found in name map.) (Residue 403: LYS, Nonterminal, was not found in name map.) (Residue 404: LYS, Nonterminal, was not found in name map.) (Residue 405: PHE, Nonterminal, was not found in name map.) (Residue 406: SER, Nonterminal, was not found in name map.) (Residue 407: GLU, Nonterminal, was not found in name map.) (Residue 408: TRP, Nonterminal, was not found in name map.) (Residue 409: GLY, Nonterminal, was not found in name map.) (Residue 410: ASN, Nonterminal, was not found in name map.) (Residue 411: ASN, Nonterminal, was not found in name map.) (Residue 412: ALA, Nonterminal, was not found in name map.) (Residue 413: PHE, Nonterminal, was not found in name map.) (Residue 414: PHE, Nonterminal, was not found in name map.) (Residue 415: TYR, Nonterminal, was not found in name map.) (Residue 416: TYR, Nonterminal, was not found in name map.) (Residue 417: PHE, Nonterminal, was not found in name map.) (Residue 418: GLU, Nonterminal, was not found in name map.) (Residue 419: HIE, Nonterminal, was not found in name map.) (Residue 420: ARG, Nonterminal, was not found in name map.) (Residue 421: SER, Nonterminal, was not found in name map.) (Residue 422: SER, Nonterminal, was not found in name map.) (Residue 423: LYS, Nonterminal, was not found in name map.) (Residue 424: LEU, Nonterminal, was not found in name map.) (Residue 425: PRO, Nonterminal, was not found in name map.) (Residue 426: TRP, Nonterminal, was not found in name map.) (Residue 427: PRO, Nonterminal, was not found in name map.) (Residue 428: GLU, Nonterminal, was not found in name map.) (Residue 429: TRP, Nonterminal, was not found in name map.) (Residue 430: MET, Nonterminal, was not found in name map.) (Residue 431: GLY, Nonterminal, was not found in name map.) (Residue 432: VAL, Nonterminal, was not found in name map.) (Residue 433: MET, Nonterminal, was not found in name map.) (Residue 434: HID, Nonterminal, was not found in name map.) (Residue 435: GLY, Nonterminal, was not found in name map.) (Residue 436: TYR, Nonterminal, was not found in name map.) (Residue 437: GLU, Nonterminal, was not found in name map.) (Residue 438: ILE, Nonterminal, was not found in name map.) (Residue 439: GLU, Nonterminal, was not found in name map.) (Residue 440: PHE, Nonterminal, was not found in name map.) (Residue 441: VAL, Nonterminal, was not found in name map.) (Residue 442: PHE, Nonterminal, was not found in name map.) (Residue 443: GLY, Nonterminal, was not found in name map.) (Residue 444: LEU, Nonterminal, was not found in name map.) (Residue 445: PRO, Nonterminal, was not found in name map.) (Residue 446: LEU, Nonterminal, was not found in name map.) (Residue 447: GLU, Nonterminal, was not found in name map.) (Residue 448: ARG, Nonterminal, was not found in name map.) (Residue 449: ARG, Nonterminal, was not found in name map.) (Residue 450: ASP, Nonterminal, was not found in name map.) (Residue 451: GLN, Nonterminal, was not found in name map.) (Residue 452: TYR, Nonterminal, was not found in name map.) (Residue 453: THR, Nonterminal, was not found in name map.) (Residue 454: LYS, Nonterminal, was not found in name map.) (Residue 455: ALA, Nonterminal, was not found in name map.) (Residue 456: GLU, Nonterminal, was not found in name map.) (Residue 457: GLU, Nonterminal, was not found in name map.) (Residue 458: ILE, Nonterminal, was not found in name map.) (Residue 459: LEU, Nonterminal, was not found in name map.) (Residue 460: SER, Nonterminal, was not found in name map.) (Residue 461: ARG, Nonterminal, was not found in name map.) (Residue 462: SER, Nonterminal, was not found in name map.) (Residue 463: ILE, Nonterminal, was not found in name map.) (Residue 464: VAL, Nonterminal, was not found in name map.) (Residue 465: LYS, Nonterminal, was not found in name map.) (Residue 466: ARG, Nonterminal, was not found in name map.) (Residue 467: TRP, Nonterminal, was not found in name map.) (Residue 468: ALA, Nonterminal, was not found in name map.) (Residue 469: ASN, Nonterminal, was not found in name map.) (Residue 470: PHE, Nonterminal, was not found in name map.) (Residue 471: ALA, Nonterminal, was not found in name map.) (Residue 472: LYS, Nonterminal, was not found in name map.) (Residue 473: TYR, Nonterminal, was not found in name map.) (Residue 474: GLY, Nonterminal, was not found in name map.) (Residue 475: ASN, Nonterminal, was not found in name map.) (Residue 476: PRO, Nonterminal, was not found in name map.) (Residue 477: GLN, Nonterminal, was not found in name map.) (Residue 478: GLU, Nonterminal, was not found in name map.) (Residue 479: THR, Nonterminal, was not found in name map.) (Residue 480: GLN, Nonterminal, was not found in name map.) (Residue 481: ASN, Nonterminal, was not found in name map.) (Residue 482: GLN, Nonterminal, was not found in name map.) (Residue 483: SER, Nonterminal, was not found in name map.) (Residue 484: THR, Nonterminal, was not found in name map.) (Residue 485: SER, Nonterminal, was not found in name map.) (Residue 486: TRP, Nonterminal, was not found in name map.) (Residue 487: PRO, Nonterminal, was not found in name map.) (Residue 488: VAL, Nonterminal, was not found in name map.) (Residue 489: PHE, Nonterminal, was not found in name map.) (Residue 490: LYS, Nonterminal, was not found in name map.) (Residue 491: SER, Nonterminal, was not found in name map.) (Residue 492: THR, Nonterminal, was not found in name map.) (Residue 493: GLU, Nonterminal, was not found in name map.) (Residue 494: GLN, Nonterminal, was not found in name map.) (Residue 495: LYS, Nonterminal, was not found in name map.) (Residue 496: TYR, Nonterminal, was not found in name map.) (Residue 497: LEU, Nonterminal, was not found in name map.) (Residue 498: THR, Nonterminal, was not found in name map.) (Residue 499: LEU, Nonterminal, was not found in name map.) (Residue 500: ASN, Nonterminal, was not found in name map.) (Residue 501: THR, Nonterminal, was not found in name map.) (Residue 502: GLU, Nonterminal, was not found in name map.) (Residue 503: SER, Nonterminal, was not found in name map.) (Residue 504: THR, Nonterminal, was not found in name map.) (Residue 505: ARG, Nonterminal, was not found in name map.) (Residue 506: ILE, Nonterminal, was not found in name map.) (Residue 507: MET, Nonterminal, was not found in name map.) (Residue 508: THR, Nonterminal, was not found in name map.) (Residue 509: LYS, Nonterminal, was not found in name map.) (Residue 510: LEU, Nonterminal, was not found in name map.) (Residue 511: ARG, Nonterminal, was not found in name map.) (Residue 512: ALA, Nonterminal, was not found in name map.) (Residue 513: GLN, Nonterminal, was not found in name map.) (Residue 514: GLN, Nonterminal, was not found in name map.) (Residue 515: CYX, Nonterminal, was not found in name map.) (Residue 516: ARG, Nonterminal, was not found in name map.) (Residue 517: PHE, Nonterminal, was not found in name map.) (Residue 518: TRP, Nonterminal, was not found in name map.) (Residue 519: THR, Nonterminal, was not found in name map.) (Residue 520: SER, Nonterminal, was not found in name map.) (Residue 521: PHE, Nonterminal, was not found in name map.) (Residue 522: PHE, Nonterminal, was not found in name map.) (Residue 523: PRO, Nonterminal, was not found in name map.) (Residue 524: LYS, Nonterminal, was not found in name map.) Mapped residue VAL, term: Terminal/last, seq. number: 525 to: CVAL. (Residue 526: HOH, Terminal/last, was not found in name map.) Joining NILE - ILE Joining ILE - ILE Joining ILE - ALA Joining ALA - THR Joining THR - LYS Joining LYS - ASN Joining ASN - GLY Joining GLY - LYS Joining LYS - VAL Joining VAL - ARG Joining ARG - GLY Joining GLY - MET Joining MET - GLN Joining GLN - LEU Joining LEU - THR Joining THR - VAL Joining VAL - PHE Joining PHE - GLY Joining GLY - GLY Joining GLY - THR Joining THR - VAL Joining VAL - THR Joining THR - ALA Joining ALA - PHE Joining PHE - LEU Joining LEU - GLY Joining GLY - ILE Joining ILE - PRO Joining PRO - TYR Joining TYR - ALA Joining ALA - GLN Joining GLN - PRO Joining PRO - PRO Joining PRO - LEU Joining LEU - GLY Joining GLY - ARG Joining ARG - LEU Joining LEU - ARG Joining ARG - PHE Joining PHE - LYS Joining LYS - LYS Joining LYS - PRO Joining PRO - GLN Joining GLN - SER Joining SER - LEU Joining LEU - THR Joining THR - LYS Joining LYS - TRP Joining TRP - SER Joining SER - ASP Joining ASP - ILE Joining ILE - TRP Joining TRP - ASN Joining ASN - ALA Joining ALA - THR Joining THR - LYS Joining LYS - TYR Joining TYR - ALA Joining ALA - ASN Joining ASN - SER Joining SER - CYX Joining CYX - CYS Joining CYS - GLN Joining GLN - ASN Joining ASN - ILE Joining ILE - ASP Joining ASP - GLN Joining GLN - SER Joining SER - PHE Joining PHE - PRO Joining PRO - GLY Joining GLY - PHE Joining PHE - HID Joining HID - GLY Joining GLY - SER Joining SER - GLU Joining GLU - MET Joining MET - TRP Joining TRP - ASN Joining ASN - PRO Joining PRO - ASN Joining ASN - THR Joining THR - ASP Joining ASP - LEU Joining LEU - SER Joining SER - GLU Joining GLU - ASP Joining ASP - CYX Joining CYX - LEU Joining LEU - TYR Joining TYR - LEU Joining LEU - ASN Joining ASN - VAL Joining VAL - TRP Joining TRP - ILE Joining ILE - PRO Joining PRO - ALA Joining ALA - PRO Joining PRO - LYS Joining LYS - PRO Joining PRO - LYS Joining LYS - ASN Joining ASN - ALA Joining ALA - THR Joining THR - VAL Joining VAL - LEU Joining LEU - ILE Joining ILE - TRP Joining TRP - ILE Joining ILE - TYR Joining TYR - GLY Joining GLY - GLY Joining GLY - GLY Joining GLY - PHE Joining PHE - GLN Joining GLN - THR Joining THR - GLY Joining GLY - THR Joining THR - SER Joining SER - SER Joining SER - LEU Joining LEU - HID Joining HID - VAL Joining VAL - TYR Joining TYR - ASP Joining ASP - GLY Joining GLY - LYS Joining LYS - PHE Joining PHE - LEU Joining LEU - ALA Joining ALA - ARG Joining ARG - VAL Joining VAL - GLU Joining GLU - ARG Joining ARG - VAL Joining VAL - ILE Joining ILE - VAL Joining VAL - VAL Joining VAL - SER Joining SER - MET Joining MET - ASN Joining ASN - TYR Joining TYR - ARG Joining ARG - VAL Joining VAL - GLY Joining GLY - ALA Joining ALA - LEU Joining LEU - GLY Joining GLY - PHE Joining PHE - LEU Joining LEU - ALA Joining ALA - LEU Joining LEU - PRO Joining PRO - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - GLU Joining GLU - ALA Joining ALA - PRO Joining PRO - GLY Joining GLY - ASN Joining ASN - MET Joining MET - GLY Joining GLY - LEU Joining LEU - PHE Joining PHE - ASP Joining ASP - GLN Joining GLN - GLN Joining GLN - LEU Joining LEU - ALA Joining ALA - LEU Joining LEU - GLN Joining GLN - TRP Joining TRP - VAL Joining VAL - GLN Joining GLN - LYS Joining LYS - ASN Joining ASN - ILE Joining ILE - ALA Joining ALA - ALA Joining ALA - PHE Joining PHE - GLY Joining GLY - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - LYS Joining LYS - SER Joining SER - VAL Joining VAL - THR Joining THR - LEU Joining LEU - PHE Joining PHE - GLY Joining GLY - GLU Joining GLU - SER Joining SER - ALA Joining ALA - GLY Joining GLY - ALA Joining ALA - ALA Joining ALA - SER Joining SER - VAL Joining VAL - SER Joining SER - LEU Joining LEU - HID Joining HID - LEU Joining LEU - LEU Joining LEU - SER Joining SER - PRO Joining PRO - GLY Joining GLY - SER Joining SER - HID Joining HID - SER Joining SER - LEU Joining LEU - PHE Joining PHE - THR Joining THR - ARG Joining ARG - ALA Joining ALA - ILE Joining ILE - LEU Joining LEU - GLN Joining GLN - SER Joining SER - GLY Joining GLY - SER Joining SER - PHE Joining PHE - ASN Joining ASN - ALA Joining ALA - PRO Joining PRO - TRP Joining TRP - ALA Joining ALA - VAL Joining VAL - THR Joining THR - SER Joining SER - LEU Joining LEU - TYR Joining TYR - GLU Joining GLU - ALA Joining ALA - ARG Joining ARG - ASN Joining ASN - ARG Joining ARG - THR Joining THR - LEU Joining LEU - ASN Joining ASN - LEU Joining LEU - ALA Joining ALA - LYS Joining LYS - LEU Joining LEU - THR Joining THR - GLY Joining GLY - CYX Joining CYX - SER Joining SER - ARG Joining ARG - GLU Joining GLU - ASN Joining ASN - GLU Joining GLU - THR Joining THR - GLU Joining GLU - ILE Joining ILE - ILE Joining ILE - LYS Joining LYS - CYX Joining CYX - LEU Joining LEU - ARG Joining ARG - ASN Joining ASN - LYS Joining LYS - ASP Joining ASP - PRO Joining PRO - GLN Joining GLN - GLU Joining GLU - ILE Joining ILE - LEU Joining LEU - LEU Joining LEU - ASN Joining ASN - GLU Joining GLU - ALA Joining ALA - PHE Joining PHE - VAL Joining VAL - VAL Joining VAL - PRO Joining PRO - TYR Joining TYR - GLY Joining GLY - THR Joining THR - PRO Joining PRO - LEU Joining LEU - SER Joining SER - VAL Joining VAL - ASN Joining ASN - PHE Joining PHE - GLY Joining GLY - PRO Joining PRO - THR Joining THR - VAL Joining VAL - ASP Joining ASP - GLY Joining GLY - ASP Joining ASP - PHE Joining PHE - LEU Joining LEU - THR Joining THR - ASP Joining ASP - MET Joining MET - PRO Joining PRO - ASP Joining ASP - ILE Joining ILE - LEU Joining LEU - LEU Joining LEU - GLU Joining GLU - LEU Joining LEU - GLY Joining GLY - GLN Joining GLN - PHE Joining PHE - LYS Joining LYS - LYS Joining LYS - THR Joining THR - GLN Joining GLN - ILE Joining ILE - LEU Joining LEU - VAL Joining VAL - GLY Joining GLY - VAL Joining VAL - ASN Joining ASN - LYS Joining LYS - ASP Joining ASP - GLU Joining GLU - GLY Joining GLY - THR Joining THR - ALA Joining ALA - PHE Joining PHE - LEU Joining LEU - VAL Joining VAL - TYR Joining TYR - GLY Joining GLY - ALA Joining ALA - PRO Joining PRO - GLY Joining GLY - PHE Joining PHE - SER Joining SER - LYS Joining LYS - ASP Joining ASP - ASN Joining ASN - ASN Joining ASN - SER Joining SER - ILE Joining ILE - ILE Joining ILE - THR Joining THR - ARG Joining ARG - LYS Joining LYS - GLU Joining GLU - PHE Joining PHE - GLN Joining GLN - GLU Joining GLU - GLY Joining GLY - LEU Joining LEU - LYS Joining LYS - ILE Joining ILE - PHE Joining PHE - PHE Joining PHE - PRO Joining PRO - GLY Joining GLY - VAL Joining VAL - SER Joining SER - GLU Joining GLU - PHE Joining PHE - GLY Joining GLY - LYS Joining LYS - GLU Joining GLU - SER Joining SER - ILE Joining ILE - LEU Joining LEU - PHE Joining PHE - HID Joining HID - TYR Joining TYR - THR Joining THR - ASP Joining ASP - TRP Joining TRP - VAL Joining VAL - ASP Joining ASP - ASP Joining ASP - GLN Joining GLN - ARG Joining ARG - PRO Joining PRO - GLU Joining GLU - ASN Joining ASN - TYR Joining TYR - ARG Joining ARG - GLU Joining GLU - ALA Joining ALA - LEU Joining LEU - GLY Joining GLY - ASP Joining ASP - VAL Joining VAL - VAL Joining VAL - GLY Joining GLY - ASP Joining ASP - TYR Joining TYR - ASN Joining ASN - PHE Joining PHE - ILE Joining ILE - CYX Joining CYX - PRO Joining PRO - ALA Joining ALA - LEU Joining LEU - GLU Joining GLU - PHE Joining PHE - THR Joining THR - LYS Joining LYS - LYS Joining LYS - PHE Joining PHE - SER Joining SER - GLU Joining GLU - TRP Joining TRP - GLY Joining GLY - ASN Joining ASN - ASN Joining ASN - ALA Joining ALA - PHE Joining PHE - PHE Joining PHE - TYR Joining TYR - TYR Joining TYR - PHE Joining PHE - GLU Joining GLU - HIE Joining HIE - ARG Joining ARG - SER Joining SER - SER Joining SER - LYS Joining LYS - LEU Joining LEU - PRO Joining PRO - TRP Joining TRP - PRO Joining PRO - GLU Joining GLU - TRP Joining TRP - MET Joining MET - GLY Joining GLY - VAL Joining VAL - MET Joining MET - HID Joining HID - GLY Joining GLY - TYR Joining TYR - GLU Joining GLU - ILE Joining ILE - GLU Joining GLU - PHE Joining PHE - VAL Joining VAL - PHE Joining PHE - GLY Joining GLY - LEU Joining LEU - PRO Joining PRO - LEU Joining LEU - GLU Joining GLU - ARG Joining ARG - ARG Joining ARG - ASP Joining ASP - GLN Joining GLN - TYR Joining TYR - THR Joining THR - LYS Joining LYS - ALA Joining ALA - GLU Joining GLU - GLU Joining GLU - ILE Joining ILE - LEU Joining LEU - SER Joining SER - ARG Joining ARG - SER Joining SER - ILE Joining ILE - VAL Joining VAL - LYS Joining LYS - ARG Joining ARG - TRP Joining TRP - ALA Joining ALA - ASN Joining ASN - PHE Joining PHE - ALA Joining ALA - LYS Joining LYS - TYR Joining TYR - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - GLN Joining GLN - GLU Joining GLU - THR Joining THR - GLN Joining GLN - ASN Joining ASN - GLN Joining GLN - SER Joining SER - THR Joining THR - SER Joining SER - TRP Joining TRP - PRO Joining PRO - VAL Joining VAL - PHE Joining PHE - LYS Joining LYS - SER Joining SER - THR Joining THR - GLU Joining GLU - GLN Joining GLN - LYS Joining LYS - TYR Joining TYR - LEU Joining LEU - THR Joining THR - LEU Joining LEU - ASN Joining ASN - THR Joining THR - GLU Joining GLU - SER Joining SER - THR Joining THR - ARG Joining ARG - ILE Joining ILE - MET Joining MET - THR Joining THR - LYS Joining LYS - LEU Joining LEU - ARG Joining ARG - ALA Joining ALA - GLN Joining GLN - GLN Joining GLN - CYX Joining CYX - ARG Joining ARG - PHE Joining PHE - TRP Joining TRP - THR Joining THR - SER Joining SER - PHE Joining PHE - PHE Joining PHE - PRO Joining PRO - LYS Joining LYS - CVAL total atoms in file: 8302 Leap added 2 missing atoms according to residue templates: 2 H / lone pairs > check a Checking 'a'.... WARNING: The unperturbed charge of the unit: 3.000000 is not zero. Warning: Close contact of 1.632349 angstroms between .R.A and .R.A

Warning: Close contact of 2.045249 angstroms between .R.A and .R.A Warning: Close contact of 1.694060 angstroms between .R.A and .R.A Warning: Close contact of 2.035602 angstroms between .R.A and .R.A Warning: Close contact of 1.123524 angstroms between .R.A and .R.A Warning: Close contact of 0.975419 angstroms between .R.A and .R.A Warning: Close contact of 1.500125 angstroms between .R.A and .R.A Warning: Close contact of 1.429377 angstroms between .R.A and .R.A Warning: Close contact of 2.111274 angstroms between .R.A and .R.A Warning: Close contact of 0.583506 angstroms between .R.A and .R.A Warning: Close contact of 1.146796 angstroms between .R.A and .R.A Warning: Close contact of 1.479250 angstroms between .R.A and .R.A Warning: Close contact of 0.609546 angstroms between .R.A and .R.A Warning: Close contact of 2.095706 angstroms between .R.A and .R.A Warning: Close contact of 0.195774 angstroms between .R.A and .R.A Warning: Close contact of 1.619421 angstroms between .R.A and .R.A Warning: Close contact of 1.736565 angstroms between .R.A and .R.A Warning: Close contact of 1.114404 angstroms between .R.A and .R.A Warning: Close contact of 1.488134 angstroms between .R.A and .R.A Warning: Close contact of 0.717930 angstroms between .R.A and .R.A Warning: Close contact of 1.336026 angstroms between .R.A and .R.A Warning: Close contact of 2.065456 angstroms between .R.A and .R.A Warning: Close contact of 2.170185 angstroms between .R.A and .R.A Warning: Close contact of 0.511331 angstroms between .R.A and .R.A Checking parameters for unit 'a'. Checking for bond parameters. Checking for angle parameters. check: Warnings: 25 Unit is OK. > addions a Cl- 0 3 Cl- ions required to neutralize. Adding 3 counter ions to "a" using 1A grid Total solute charge: 3.00 Max atom radius: 2.00 Grid extends from solute vdw + 2.47 to 8.47 Box: enclosing: 96.15 85.09 -5.84 174.71 160.56 83.76 sized: 224.15 213.09 122.16 edge: 128.00 Resolution: 1.00 Angstrom. Tree depth: 7 grid build: 1 sec Volume = 4.24% of box, grid points 88918 Solvent present: replacing closest with ion when steric overlaps occur Calculating grid charges charges: 124 sec (No solvent overlap) Placed Cl- in a at (120.15, 140.09, 12.16). (No solvent overlap) Placed Cl- in a at (126.15, 148.09, 32.16). (No solvent overlap) Placed Cl- in a at (154.15, 112.09, 11.16). Done adding ions. > solvatoct a TIP3PBOX 8.0 ERROR: syntax error > solvateoct a TIP3PBOX 8 Scaling up box by a factor of 1.139605 to meet diagonal cut criterion Solute vdw bounding box: 55.411 78.868 77.103 Total bounding box for atom centers: 97.102 97.102 97.102 (box expansion for 'iso' is 34.3%) Solvent unit box: 18.774 18.774 18.774 The number of boxes: x= 6 y= 6 z= 6 Adding box at: x=0 y=0 z=0 Center of solvent box is: 46.935873, 46.935873, 46.935873 Adding box at: x=0 y=0 z=1 Center of solvent box is: 46.935873, 46.935873, 28.161524 Adding box at: x=0 y=0 z=2 Center of solvent box is: 46.935873, 46.935873, 9.387175 Adding box at: x=0 y=0 z=3 Center of solvent box is: 46.935873, 46.935873, -9.387175 Adding box at: x=0 y=0 z=4 Center of solvent box is: 46.935873, 46.935873, -28.161524 Adding box at: x=0 y=0 z=5 Center of solvent box is: 46.935873, 46.935873, -46.935873 Adding box at: x=0 y=1 z=0 Center of solvent box is: 46.935873, 28.161524, 46.935873 Adding box at: x=0 y=1 z=1 Center of solvent box is: 46.935873, 28.161524, 28.161524 Adding box at: x=0 y=1 z=2 Center of solvent box is: 46.935873, 28.161524, 9.387175 Adding box at: x=0 y=1 z=3 Center of solvent box is: 46.935873, 28.161524, -9.387175 Adding box at: x=0 y=1 z=4 Center of solvent box is: 46.935873, 28.161524, -28.161524 Adding box at: x=0 y=1 z=5 Center of solvent box is: 46.935873, 28.161524, -46.935873 Adding box at: x=0 y=2 z=0 Center of solvent box is: 46.935873, 9.387175, 46.935873 Adding box at: x=0 y=2 z=1 Center of solvent box is: 46.935873, 9.387175, 28.161524 Adding box at: x=0 y=2 z=2 Center of solvent box is: 46.935873, 9.387175, 9.387175 Adding box at: x=0 y=2 z=3 Center of solvent box is: 46.935873, 9.387175, -9.387175 Adding box at: x=0 y=2 z=4 Center of solvent box is: 46.935873, 9.387175, -28.161524 Adding box at: x=0 y=2 z=5 Center of solvent box is: 46.935873, 9.387175, -46.935873 Adding box at: x=0 y=3 z=0 Center of solvent box is: 46.935873, -9.387175, 46.935873 Adding box at: x=0 y=3 z=1 Center of solvent box is: 46.935873, -9.387175, 28.161524 Adding box at: x=0 y=3 z=2 Center of solvent box is: 46.935873, -9.387175, 9.387175 Adding box at: x=0 y=3 z=3 Center of solvent box is: 46.935873, -9.387175, -9.387175 Adding box at: x=0 y=3 z=4 Center of solvent box is: 46.935873, -9.387175, -28.161524 Adding box at: x=0 y=3 z=5 Center of solvent box is: 46.935873, -9.387175, -46.935873 Adding box at: x=0 y=4 z=0 Center of solvent box is: 46.935873, -28.161524, 46.935873 Adding box at: x=0 y=4 z=1 Center of solvent box is: 46.935873, -28.161524, 28.161524 Adding box at: x=0 y=4 z=2 Center of solvent box is: 46.935873, -28.161524, 9.387175 Adding box at: x=0 y=4 z=3 Center of solvent box is: 46.935873, -28.161524, -9.387175 Adding box at: x=0 y=4 z=4 Center of solvent box is: 46.935873, -28.161524, -28.161524 Adding box at: x=0 y=4 z=5 Center of solvent box is: 46.935873, -28.161524, -46.935873 Adding box at: x=0 y=5 z=0 Center of solvent box is: 46.935873, -46.935873, 46.935873 Adding box at: x=0 y=5 z=1 Center of solvent box is: 46.935873, -46.935873, 28.161524 Adding box at: x=0 y=5 z=2 Center of solvent box is: 46.935873, -46.935873, 9.387175 Adding box at: x=0 y=5 z=3 Center of solvent box is: 46.935873, -46.935873, -9.387175 Adding box at: x=0 y=5 z=4 Center of solvent box is: 46.935873, -46.935873, -28.161524 Adding box at: x=0 y=5 z=5 Center of solvent box is: 46.935873, -46.935873, -46.935873 Adding box at: x=1 y=0 z=0 Center of solvent box is: 28.161524, 46.935873, 46.935873 Adding box at: x=1 y=0 z=1 Center of solvent box is: 28.161524, 46.935873, 28.161524 Adding box at: x=1 y=0 z=2 Center of solvent box is: 28.161524, 46.935873, 9.387175 Adding box at: x=1 y=0 z=3 Center of solvent box is: 28.161524, 46.935873, -9.387175 Adding box at: x=1 y=0 z=4 Center of solvent box is: 28.161524, 46.935873, -28.161524 Adding box at: x=1 y=0 z=5 Center of solvent box is: 28.161524, 46.935873, -46.935873 Adding box at: x=1 y=1 z=0 Center of solvent box is: 28.161524, 28.161524, 46.935873 Adding box at: x=1 y=1 z=1 Center of solvent box is: 28.161524, 28.161524, 28.161524 Adding box at: x=1 y=1 z=2 Center of solvent box is: 28.161524, 28.161524, 9.387175 Adding box at: x=1 y=1 z=3 Center of solvent box is: 28.161524, 28.161524, -9.387175 Adding box at: x=1 y=1 z=4 Center of solvent box is: 28.161524, 28.161524, -28.161524 Adding box at: x=1 y=1 z=5 Center of solvent box is: 28.161524, 28.161524, -46.935873 Adding box at: x=1 y=2 z=0 Center of solvent box is: 28.161524, 9.387175, 46.935873 Adding box at: x=1 y=2 z=1 Center of solvent box is: 28.161524, 9.387175, 28.161524 Adding box at: x=1 y=2 z=2 Center of solvent box is: 28.161524, 9.387175, 9.387175 Adding box at: x=1 y=2 z=3 Center of solvent box is: 28.161524, 9.387175, -9.387175 Adding box at: x=1 y=2 z=4 Center of solvent box is: 28.161524, 9.387175, -28.161524 Adding box at: x=1 y=2 z=5 Center of solvent box is: 28.161524, 9.387175, -46.935873 Adding box at: x=1 y=3 z=0 Center of solvent box is: 28.161524, -9.387175, 46.935873 Adding box at: x=1 y=3 z=1 Center of solvent box is: 28.161524, -9.387175, 28.161524 Adding box at: x=1 y=3 z=2 Center of solvent box is: 28.161524, -9.387175, 9.387175 Adding box at: x=1 y=3 z=3 Center of solvent box is: 28.161524, -9.387175, -9.387175 Adding box at: x=1 y=3 z=4 Center of solvent box is: 28.161524, -9.387175, -28.161524 Adding box at: x=1 y=3 z=5 Center of solvent box is: 28.161524, -9.387175, -46.935873 Adding box at: x=1 y=4 z=0 Center of solvent box is: 28.161524, -28.161524, 46.935873 Adding box at: x=1 y=4 z=1 Center of solvent box is: 28.161524, -28.161524, 28.161524 Adding box at: x=1 y=4 z=2 Center of solvent box is: 28.161524, -28.161524, 9.387175 Adding box at: x=1 y=4 z=3 Center of solvent box is: 28.161524, -28.161524, -9.387175 Adding box at: x=1 y=4 z=4 Center of solvent box is: 28.161524, -28.161524, -28.161524 Adding box at: x=1 y=4 z=5 Center of solvent box is: 28.161524, -28.161524, -46.935873 Adding box at: x=1 y=5 z=0 Center of solvent box is: 28.161524, -46.935873, 46.935873 Adding box at: x=1 y=5 z=1 Center of solvent box is: 28.161524, -46.935873, 28.161524 Adding box at: x=1 y=5 z=2 Center of solvent box is: 28.161524, -46.935873, 9.387175 Adding box at: x=1 y=5 z=3 Center of solvent box is: 28.161524, -46.935873, -9.387175 Adding box at: x=1 y=5 z=4 Center of solvent box is: 28.161524, -46.935873, -28.161524 Adding box at: x=1 y=5 z=5 Center of solvent box is: 28.161524, -46.935873, -46.935873 Adding box at: x=2 y=0 z=0 Center of solvent box is: 9.387175, 46.935873, 46.935873 Adding box at: x=2 y=0 z=1 Center of solvent box is: 9.387175, 46.935873, 28.161524 Adding box at: x=2 y=0 z=2 Center of solvent box is: 9.387175, 46.935873, 9.387175 Adding box at: x=2 y=0 z=3 Center of solvent box is: 9.387175, 46.935873, -9.387175 Adding box at: x=2 y=0 z=4 Center of solvent box is: 9.387175, 46.935873, -28.161524 Adding box at: x=2 y=0 z=5 Center of solvent box is: 9.387175, 46.935873, -46.935873 Adding box at: x=2 y=1 z=0 Center of solvent box is: 9.387175, 28.161524, 46.935873 Adding box at: x=2 y=1 z=1 Center of solvent box is: 9.387175, 28.161524, 28.161524 Adding box at: x=2 y=1 z=2 Center of solvent box is: 9.387175, 28.161524, 9.387175 Adding box at: x=2 y=1 z=3 Center of solvent box is: 9.387175, 28.161524, -9.387175 Adding box at: x=2 y=1 z=4 Center of solvent box is: 9.387175, 28.161524, -28.161524 Adding box at: x=2 y=1 z=5 Center of solvent box is: 9.387175, 28.161524, -46.935873 Adding box at: x=2 y=2 z=0 Center of solvent box is: 9.387175, 9.387175, 46.935873 Adding box at: x=2 y=2 z=1 Center of solvent box is: 9.387175, 9.387175, 28.161524 Adding box at: x=2 y=2 z=2 Center of solvent box is: 9.387175, 9.387175, 9.387175 Adding box at: x=2 y=2 z=3 Center of solvent box is: 9.387175, 9.387175, -9.387175 Adding box at: x=2 y=2 z=4 Center of solvent box is: 9.387175, 9.387175, -28.161524 Adding box at: x=2 y=2 z=5 Center of solvent box is: 9.387175, 9.387175, -46.935873 Adding box at: x=2 y=3 z=0 Center of solvent box is: 9.387175, -9.387175, 46.935873 Adding box at: x=2 y=3 z=1 Center of solvent box is: 9.387175, -9.387175, 28.161524 Adding box at: x=2 y=3 z=2 Center of solvent box is: 9.387175, -9.387175, 9.387175 Adding box at: x=2 y=3 z=3 Center of solvent box is: 9.387175, -9.387175, -9.387175 Adding box at: x=2 y=3 z=4 Center of solvent box is: 9.387175, -9.387175, -28.161524 Adding box at: x=2 y=3 z=5 Center of solvent box is: 9.387175, -9.387175, -46.935873 Adding box at: x=2 y=4 z=0 Center of solvent box is: 9.387175, -28.161524, 46.935873 Adding box at: x=2 y=4 z=1 Center of solvent box is: 9.387175, -28.161524, 28.161524 Adding box at: x=2 y=4 z=2 Center of solvent box is: 9.387175, -28.161524, 9.387175 Adding box at: x=2 y=4 z=3 Center of solvent box is: 9.387175, -28.161524, -9.387175 Adding box at: x=2 y=4 z=4 Center of solvent box is: 9.387175, -28.161524, -28.161524 Adding box at: x=2 y=4 z=5 Center of solvent box is: 9.387175, -28.161524, -46.935873 Adding box at: x=2 y=5 z=0 Center of solvent box is: 9.387175, -46.935873, 46.935873 Adding box at: x=2 y=5 z=1 Center of solvent box is: 9.387175, -46.935873, 28.161524 Adding box at: x=2 y=5 z=2 Center of solvent box is: 9.387175, -46.935873, 9.387175 Adding box at: x=2 y=5 z=3 Center of solvent box is: 9.387175, -46.935873, -9.387175 Adding box at: x=2 y=5 z=4 Center of solvent box is: 9.387175, -46.935873, -28.161524 Adding box at: x=2 y=5 z=5 Center of solvent box is: 9.387175, -46.935873, -46.935873 Adding box at: x=3 y=0 z=0 Center of solvent box is: -9.387175, 46.935873, 46.935873 Adding box at: x=3 y=0 z=1 Center of solvent box is: -9.387175, 46.935873, 28.161524 Adding box at: x=3 y=0 z=2 Center of solvent box is: -9.387175, 46.935873, 9.387175 Adding box at: x=3 y=0 z=3 Center of solvent box is: -9.387175, 46.935873, -9.387175 Adding box at: x=3 y=0 z=4 Center of solvent box is: -9.387175, 46.935873, -28.161524 Adding box at: x=3 y=0 z=5 Center of solvent box is: -9.387175, 46.935873, -46.935873 Adding box at: x=3 y=1 z=0 Center of solvent box is: -9.387175, 28.161524, 46.935873 Adding box at: x=3 y=1 z=1 Center of solvent box is: -9.387175, 28.161524, 28.161524 Adding box at: x=3 y=1 z=2 Center of solvent box is: -9.387175, 28.161524, 9.387175 Adding box at: x=3 y=1 z=3 Center of solvent box is: -9.387175, 28.161524, -9.387175 Adding box at: x=3 y=1 z=4 Center of solvent box is: -9.387175, 28.161524, -28.161524 Adding box at: x=3 y=1 z=5 Center of solvent box is: -9.387175, 28.161524, -46.935873 Adding box at: x=3 y=2 z=0 Center of solvent box is: -9.387175, 9.387175, 46.935873 Adding box at: x=3 y=2 z=1 Center of solvent box is: -9.387175, 9.387175, 28.161524 Adding box at: x=3 y=2 z=2 Center of solvent box is: -9.387175, 9.387175, 9.387175 Adding box at: x=3 y=2 z=3 Center of solvent box is: -9.387175, 9.387175, -9.387175 Adding box at: x=3 y=2 z=4 Center of solvent box is: -9.387175, 9.387175, -28.161524 Adding box at: x=3 y=2 z=5 Center of solvent box is: -9.387175, 9.387175, -46.935873 Adding box at: x=3 y=3 z=0 Center of solvent box is: -9.387175, -9.387175, 46.935873 Adding box at: x=3 y=3 z=1 Center of solvent box is: -9.387175, -9.387175, 28.161524 Adding box at: x=3 y=3 z=2 Center of solvent box is: -9.387175, -9.387175, 9.387175 Adding box at: x=3 y=3 z=3 Center of solvent box is: -9.387175, -9.387175, -9.387175 Adding box at: x=3 y=3 z=4 Center of solvent box is: -9.387175, -9.387175, -28.161524 Adding box at: x=3 y=3 z=5 Center of solvent box is: -9.387175, -9.387175, -46.935873 Adding box at: x=3 y=4 z=0 Center of solvent box is: -9.387175, -28.161524, 46.935873 Adding box at: x=3 y=4 z=1 Center of solvent box is: -9.387175, -28.161524, 28.161524 Adding box at: x=3 y=4 z=2 Center of solvent box is: -9.387175, -28.161524, 9.387175 Adding box at: x=3 y=4 z=3 Center of solvent box is: -9.387175, -28.161524, -9.387175 Adding box at: x=3 y=4 z=4 Center of solvent box is: -9.387175, -28.161524, -28.161524 Adding box at: x=3 y=4 z=5 Center of solvent box is: -9.387175, -28.161524, -46.935873 Adding box at: x=3 y=5 z=0 Center of solvent box is: -9.387175, -46.935873, 46.935873 Adding box at: x=3 y=5 z=1 Center of solvent box is: -9.387175, -46.935873, 28.161524 Adding box at: x=3 y=5 z=2 Center of solvent box is: -9.387175, -46.935873, 9.387175 Adding box at: x=3 y=5 z=3 Center of solvent box is: -9.387175, -46.935873, -9.387175 Adding box at: x=3 y=5 z=4 Center of solvent box is: -9.387175, -46.935873, -28.161524 Adding box at: x=3 y=5 z=5 Center of solvent box is: -9.387175, -46.935873, -46.935873 Adding box at: x=4 y=0 z=0 Center of solvent box is: -28.161524, 46.935873, 46.935873 Adding box at: x=4 y=0 z=1 Center of solvent box is: -28.161524, 46.935873, 28.161524 Adding box at: x=4 y=0 z=2 Center of solvent box is: -28.161524, 46.935873, 9.387175 Adding box at: x=4 y=0 z=3 Center of solvent box is: -28.161524, 46.935873, -9.387175 Adding box at: x=4 y=0 z=4 Center of solvent box is: -28.161524, 46.935873, -28.161524 Adding box at: x=4 y=0 z=5 Center of solvent box is: -28.161524, 46.935873, -46.935873 Adding box at: x=4 y=1 z=0 Center of solvent box is: -28.161524, 28.161524, 46.935873 Adding box at: x=4 y=1 z=1 Center of solvent box is: -28.161524, 28.161524, 28.161524 Adding box at: x=4 y=1 z=2 Center of solvent box is: -28.161524, 28.161524, 9.387175 Adding box at: x=4 y=1 z=3 Center of solvent box is: -28.161524, 28.161524, -9.387175 Adding box at: x=4 y=1 z=4 Center of solvent box is: -28.161524, 28.161524, -28.161524 Adding box at: x=4 y=1 z=5 Center of solvent box is: -28.161524, 28.161524, -46.935873 Adding box at: x=4 y=2 z=0 Center of solvent box is: -28.161524, 9.387175, 46.935873 Adding box at: x=4 y=2 z=1 Center of solvent box is: -28.161524, 9.387175, 28.161524 Adding box at: x=4 y=2 z=2 Center of solvent box is: -28.161524, 9.387175, 9.387175 Adding box at: x=4 y=2 z=3 Center of solvent box is: -28.161524, 9.387175, -9.387175 Adding box at: x=4 y=2 z=4 Center of solvent box is: -28.161524, 9.387175, -28.161524 Adding box at: x=4 y=2 z=5 Center of solvent box is: -28.161524, 9.387175, -46.935873 Adding box at: x=4 y=3 z=0 Center of solvent box is: -28.161524, -9.387175, 46.935873 Adding box at: x=4 y=3 z=1 Center of solvent box is: -28.161524, -9.387175, 28.161524 Adding box at: x=4 y=3 z=2 Center of solvent box is: -28.161524, -9.387175, 9.387175 Adding box at: x=4 y=3 z=3 Center of solvent box is: -28.161524, -9.387175, -9.387175 Adding box at: x=4 y=3 z=4 Center of solvent box is: -28.161524, -9.387175, -28.161524 Adding box at: x=4 y=3 z=5 Center of solvent box is: -28.161524, -9.387175, -46.935873 Adding box at: x=4 y=4 z=0 Center of solvent box is: -28.161524, -28.161524, 46.935873 Adding box at: x=4 y=4 z=1 Center of solvent box is: -28.161524, -28.161524, 28.161524 Adding box at: x=4 y=4 z=2 Center of solvent box is: -28.161524, -28.161524, 9.387175 Adding box at: x=4 y=4 z=3 Center of solvent box is: -28.161524, -28.161524, -9.387175 Adding box at: x=4 y=4 z=4 Center of solvent box is: -28.161524, -28.161524, -28.161524 Adding box at: x=4 y=4 z=5 Center of solvent box is: -28.161524, -28.161524, -46.935873 Adding box at: x=4 y=5 z=0 Center of solvent box is: -28.161524, -46.935873, 46.935873 Adding box at: x=4 y=5 z=1 Center of solvent box is: -28.161524, -46.935873, 28.161524 Adding box at: x=4 y=5 z=2 Center of solvent box is: -28.161524, -46.935873, 9.387175 Adding box at: x=4 y=5 z=3 Center of solvent box is: -28.161524, -46.935873, -9.387175 Adding box at: x=4 y=5 z=4 Center of solvent box is: -28.161524, -46.935873, -28.161524 Adding box at: x=4 y=5 z=5 Center of solvent box is: -28.161524, -46.935873, -46.935873 Adding box at: x=5 y=0 z=0 Center of solvent box is: -46.935873, 46.935873, 46.935873 Adding box at: x=5 y=0 z=1 Center of solvent box is: -46.935873, 46.935873, 28.161524 Adding box at: x=5 y=0 z=2 Center of solvent box is: -46.935873, 46.935873, 9.387175 Adding box at: x=5 y=0 z=3 Center of solvent box is: -46.935873, 46.935873, -9.387175 Adding box at: x=5 y=0 z=4 Center of solvent box is: -46.935873, 46.935873, -28.161524 Adding box at: x=5 y=0 z=5 Center of solvent box is: -46.935873, 46.935873, -46.935873 Adding box at: x=5 y=1 z=0 Center of solvent box is: -46.935873, 28.161524, 46.935873 Adding box at: x=5 y=1 z=1 Center of solvent box is: -46.935873, 28.161524, 28.161524 Adding box at: x=5 y=1 z=2 Center of solvent box is: -46.935873, 28.161524, 9.387175 Adding box at: x=5 y=1 z=3 Center of solvent box is: -46.935873, 28.161524, -9.387175 Adding box at: x=5 y=1 z=4 Center of solvent box is: -46.935873, 28.161524, -28.161524 Adding box at: x=5 y=1 z=5 Center of solvent box is: -46.935873, 28.161524, -46.935873 Adding box at: x=5 y=2 z=0 Center of solvent box is: -46.935873, 9.387175, 46.935873 Adding box at: x=5 y=2 z=1 Center of solvent box is: -46.935873, 9.387175, 28.161524 Adding box at: x=5 y=2 z=2 Center of solvent box is: -46.935873, 9.387175, 9.387175 Adding box at: x=5 y=2 z=3 Center of solvent box is: -46.935873, 9.387175, -9.387175 Adding box at: x=5 y=2 z=4 Center of solvent box is: -46.935873, 9.387175, -28.161524 Adding box at: x=5 y=2 z=5 Center of solvent box is: -46.935873, 9.387175, -46.935873 Adding box at: x=5 y=3 z=0 Center of solvent box is: -46.935873, -9.387175, 46.935873 Adding box at: x=5 y=3 z=1 Center of solvent box is: -46.935873, -9.387175, 28.161524 Adding box at: x=5 y=3 z=2 Center of solvent box is: -46.935873, -9.387175, 9.387175 Adding box at: x=5 y=3 z=3 Center of solvent box is: -46.935873, -9.387175, -9.387175 Adding box at: x=5 y=3 z=4 Center of solvent box is: -46.935873, -9.387175, -28.161524 Adding box at: x=5 y=3 z=5 Center of solvent box is: -46.935873, -9.387175, -46.935873 Adding box at: x=5 y=4 z=0 Center of solvent box is: -46.935873, -28.161524, 46.935873 Adding box at: x=5 y=4 z=1 Center of solvent box is: -46.935873, -28.161524, 28.161524 Adding box at: x=5 y=4 z=2 Center of solvent box is: -46.935873, -28.161524, 9.387175 Adding box at: x=5 y=4 z=3 Center of solvent box is: -46.935873, -28.161524, -9.387175 Adding box at: x=5 y=4 z=4 Center of solvent box is: -46.935873, -28.161524, -28.161524 Adding box at: x=5 y=4 z=5 Center of solvent box is: -46.935873, -28.161524, -46.935873 Adding box at: x=5 y=5 z=0 Center of solvent box is: -46.935873, -46.935873, 46.935873 Adding box at: x=5 y=5 z=1 Center of solvent box is: -46.935873, -46.935873, 28.161524 Adding box at: x=5 y=5 z=2 Center of solvent box is: -46.935873, -46.935873, 9.387175 Adding box at: x=5 y=5 z=3 Center of solvent box is: -46.935873, -46.935873, -9.387175 Adding box at: x=5 y=5 z=4 Center of solvent box is: -46.935873, -46.935873, -28.161524 Adding box at: x=5 y=5 z=5 Center of solvent box is: -46.935873, -46.935873, -46.935873 Volume: 472064.108 A^3 (oct) Total mass 256132.948 amu, Density 0.901 g/cc Added 10919 residues. > saveamberparm saveAmberParm: Improper number of arguments! usage: saveAmberParm > saveamberparm a a.prmtop a.inpcrd Checking Unit. Building topology. Building atom parameters. Building bond parameters. Building angle parameters. Building proper torsion parameters. Building improper torsion parameters. ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 total 1753 improper torsions applied Building H-Bond parameters. Not Marking per-residue atom chain types. Marking per-residue atom chain types. (Residues lacking connect0/connect1 - these don't have chain types marked: res total affected CVAL 1 NILE 1 WAT 10920 ) (no restraints) > quit Quit log started: Mon Apr 11 15:40:35 2011 Log file: ./leap.log >>> # >>> # ----- leaprc for loading the general Amber Force field. >>> # This file is mostly for use with Antechamber >>> # >>> # load atom type hybridizations >>> # >>> addAtomTypes { >>> { "h1" "H" "sp3" } >>> { "h2" "H" "sp3" } >>> { "h3" "H" "sp3" } >>> { "h4" "H" "sp3" } >>> { "h5" "H" "sp3" } >>> { "ha" "H" "sp3" } >>> { "hc" "H" "sp3" } >>> { "hn" "H" "sp3" } >>> { "ho" "H" "sp3" } >>> { "hp" "H" "sp3" } >>> { "hs" "H" "sp3" } >>> { "hw" "H" "sp3" } >>> { "hx" "H" "sp3" } >>> { "o" "O" "sp2" } >>> { "o2" "O" "sp2" } >>> { "oh" "O" "sp3" } >>> { "os" "O" "sp3" } >>> { "ow" "O" "sp3" } >>> { "c" "C" "sp2" } >>> { "c1" "C" "sp2" } >>> { "c2" "C" "sp2" } >>> { "c3" "C" "sp3" } >>> { "ca" "C" "sp2" } >>> { "cc" "C" "sp2" } >>> { "cd" "C" "sp2" } >>> { "ce" "C" "sp2" } >>> { "cf" "C" "sp2" } >>> { "cg" "C" "sp2" } >>> { "ch" "C" "sp2" } >>> { "cp" "C" "sp2" } >>> { "cq" "C" "sp2" } >>> { "cu" "C" "sp2" } >>> { "cv" "C" "sp2" } >>> { "cx" "C" "sp2" } >>> { "cy" "C" "sp2" } >>> { "n" "N" "sp2" } >>> { "n1" "N" "sp2" } >>> { "n2" "N" "sp2" } >>> { "n3" "N" "sp3" } >>> { "n4" "N" "sp3" } >>> { "na" "N" "sp2" } >>> { "nb" "N" "sp2" } >>> { "nc" "N" "sp2" } >>> { "nd" "N" "sp2" } >>> { "ne" "N" "sp2" } >>> { "nf" "N" "sp2" } >>> { "nh" "N" "sp2" } >>> { "no" "N" "sp2" } >>> { "s" "S" "sp2" } >>> { "s2" "S" "sp2" } >>> { "s3" "S" "sp3" } >>> { "s4" "S" "sp3" } >>> { "s6" "S" "sp3" } >>> { "sh" "S" "sp3" } >>> { "ss" "S" "sp3" } >>> { "sx" "S" "sp3" } >>> { "sy" "S" "sp3" } >>> { "p2" "P" "sp2" } >>> { "p3" "P" "sp3" } >>> { "p4" "P" "sp3" } >>> { "p5" "P" "sp3" } >>> { "pb" "P" "sp3" } >>> { "pd" "P" "sp3" } >>> { "px" "P" "sp3" } >>> { "py" "P" "sp3" } >>> { "f" "F" "sp3" } >>> { "cl" "Cl" "sp3" } >>> { "br" "Br" "sp3" } >>> { "i" "I" "sp3" } >>> } >>> # >>> # Load the general force field parameter set. >>> # >>> gaff = loadamberparams gaff.dat Loading parameters: /usr/local/amber/amber10/dat/leap/parm/gaff.dat Reading title: AMBER General Force Field for organic mol., add. info. at the end (June, 2003) >> >> source /usr/local/amber/amber10/dat/leap/cmd/leaprc.ff03 ----- Source: /usr/local/amber/amber10/dat/leap/cmd/leaprc.ff03 ----- Source of /usr/local/amber/amber10/dat/leap/cmd/leaprc.ff03 done >>> logFile leap.log log started: Mon Apr 11 15:40:35 2011 Log file: ./leap.log >>> # >>> # ----- leaprc for loading the ff03 (Duan et al.) force field >>> # >>> # load atom type hybridizations >>> # >>> addAtomTypes { >>> { "H" "H" "sp3" } >>> { "HO" "H" "sp3" } >>> { "HS" "H" "sp3" } >>> { "H1" "H" "sp3" } >>> { "H2" "H" "sp3" } >>> { "H3" "H" "sp3" } >>> { "H4" "H" "sp3" } >>> { "H5" "H" "sp3" } >>> { "HW" "H" "sp3" } >>> { "HC" "H" "sp3" } >>> { "HA" "H" "sp3" } >>> { "HP" "H" "sp3" } >>> { "OH" "O" "sp3" } >>> { "OS" "O" "sp3" } >>> { "O" "O" "sp2" } >>> { "O2" "O" "sp2" } >>> { "OW" "O" "sp3" } >>> { "CT" "C" "sp3" } >>> { "CH" "C" "sp3" } >>> { "C2" "C" "sp3" } >>> { "C3" "C" "sp3" } >>> { "C" "C" "sp2" } >>> { "C*" "C" "sp2" } >>> { "CA" "C" "sp2" } >>> { "CB" "C" "sp2" } >>> { "CC" "C" "sp2" } >>> { "CN" "C" "sp2" } >>> { "CM" "C" "sp2" } >>> { "CK" "C" "sp2" } >>> { "CQ" "C" "sp2" } >>> { "CD" "C" "sp2" } >>> { "CE" "C" "sp2" } >>> { "CF" "C" "sp2" } >>> { "CG" "C" "sp2" } >>> { "CP" "C" "sp2" } >>> { "CI" "C" "sp2" } >>> { "CJ" "C" "sp2" } >>> { "CW" "C" "sp2" } >>> { "CV" "C" "sp2" } >>> { "CR" "C" "sp2" } >>> { "CA" "C" "sp2" } >>> { "CY" "C" "sp2" } >>> { "C0" "C" "sp2" } >>> { "MG" "Mg" "sp3" } >>> { "N" "N" "sp2" } >>> { "NA" "N" "sp2" } >>> { "N2" "N" "sp2" } >>> { "N*" "N" "sp2" } >>> { "NP" "N" "sp2" } >>> { "NQ" "N" "sp2" } >>> { "NB" "N" "sp2" } >>> { "NC" "N" "sp2" } >>> { "NT" "N" "sp3" } >>> { "N3" "N" "sp3" } >>> { "S" "S" "sp3" } >>> { "SH" "S" "sp3" } >>> { "P" "P" "sp3" } >>> { "LP" "" "sp3" } >>> { "F" "F" "sp3" } >>> { "CL" "Cl" "sp3" } >>> { "BR" "Br" "sp3" } >>> { "I" "I" "sp3" } >>> { "FE" "Fe" "sp3" } >>> # things should be there >>> { "IM" "Cl" "sp3" } >>> { "IP" "Na" "sp3" } >>> { "Li" "Li" "sp3" } >>> { "K" "K" "sp3" } >>> { "Rb" "Rb" "sp3" } >>> { "Cs" "Cs" "sp3" } >>> { "Zn" "Zn" "sp3" } >>> { "IB" "Na" "sp3" } >>> # "new" types >>> { "H0" "H" "sp3" } >>> >>> } >>> # >>> # Load the main parameter set. >>> # >>> parm99 = loadamberparams parm99.dat Loading parameters: /usr/local/amber/amber10/dat/leap/parm/parm99.dat Reading title: PARM99 for DNA,RNA,AA, organic molecules, TIP3P wat. Polariz.& LP incl.02/04/99 (UNKNOWN ATOM TYPE: HZ) (UNKNOWN ATOM TYPE: NY) (UNKNOWN ATOM TYPE: LP) >>> frcmod03 = loadamberparams frcmod.ff03 Loading parameters: /usr/local/amber/amber10/dat/leap/parm/frcmod.ff03 Reading force field modification type file (frcmod) Reading title: Duan et al ff03 phi psi torsions >>> >>> # >>> # Load water and ions >>> # >>> loadOff ions94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/ions94.lib Loading: CIO Loading: Cl- Loading: Cs+ Loading: IB Loading: K+ Loading: Li+ Loading: MG2 Loading: Na+ Loading: Rb+ >>> loadOff solvents.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/solvents.lib Loading: CHCL3BOX Loading: DC4 Loading: MEOHBOX Loading: NMABOX Loading: PL3 Loading: POL3BOX Loading: QSPCFWBOX Loading: SPC Loading: SPCBOX Loading: SPCFWBOX Loading: SPF Loading: SPG Loading: T4E Loading: TIP3PBOX Loading: TIP3PFBOX Loading: TIP4PBOX Loading: TIP4PEWBOX Loading: TP3 Loading: TP4 Loading: TP5 Loading: TPF >>> HOH = TP3 >>> WAT = TP3 >>> >>> # >>> # Load the existing 94 lib for nucleic acids and C- and N- terminal groups >>> # >>> # >>> # Load DNA/RNA libraries >>> # >>> loadOff all_nucleic94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_nucleic94.lib Loading: DA Loading: DA3 Loading: DA5 Loading: DAN Loading: DC Loading: DC3 Loading: DC5 Loading: DCN Loading: DG Loading: DG3 Loading: DG5 Loading: DGN Loading: DT Loading: DT3 Loading: DT5 Loading: DTN Loading: RA Loading: RA3 Loading: RA5 Loading: RAN Loading: RC Loading: RC3 Loading: RC5 Loading: RCN Loading: RG Loading: RG3 Loading: RG5 Loading: RGN Loading: RU Loading: RU3 Loading: RU5 Loading: RUN >>> # >>> # Load main chain and terminating >>> # amino acid libraries. >>> # >>> loadOff all_aminoct94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_aminoct94.lib Loading: CALA Loading: CARG Loading: CASN Loading: CASP Loading: CCYS Loading: CCYX Loading: CGLN Loading: CGLU Loading: CGLY Loading: CHID Loading: CHIE Loading: CHIP Loading: CILE Loading: CLEU Loading: CLYS Loading: CMET Loading: CPHE Loading: CPRO Loading: CSER Loading: CTHR Loading: CTRP Loading: CTYR Loading: CVAL Loading: NHE Loading: NME >>> loadOff all_aminont94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_aminont94.lib Loading: ACE Loading: NALA Loading: NARG Loading: NASN Loading: NASP Loading: NCYS Loading: NCYX Loading: NGLN Loading: NGLU Loading: NGLY Loading: NHID Loading: NHIE Loading: NHIP Loading: NILE Loading: NLEU Loading: NLYS Loading: NMET Loading: NPHE Loading: NPRO Loading: NSER Loading: NTHR Loading: NTRP Loading: NTYR Loading: NVAL >>> loadOff all_amino03.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_amino03.lib Loading: ACE Loading: ALA Loading: ARG Loading: ASH Loading: ASN Loading: ASP Loading: CYM Loading: CYS Loading: CYX Loading: GLH Loading: GLN Loading: GLU Loading: GLY Loading: HID Loading: HIE Loading: HIP Loading: ILE Loading: LEU Loading: LYN Loading: LYS Loading: MET Loading: NHE Loading: NME Loading: PHE Loading: PRO Loading: SER Loading: THR Loading: TRP Loading: TYR Loading: VAL >>> >>> # >>> # Define the PDB name map for the amino acids and DNA. >>> # >>> addPdbResMap { >>> { 0 "ALA" "NALA" } { 1 "ALA" "CALA" } >>> { 0 "ARG" "NARG" } { 1 "ARG" "CARG" } >>> { 0 "ASN" "NASN" } { 1 "ASN" "CASN" } >>> { 0 "ASP" "NASP" } { 1 "ASP" "CASP" } >>> { 0 "CYS" "NCYS" } { 1 "CYS" "CCYS" } >>> { 0 "CYX" "NCYX" } { 1 "CYX" "CCYX" } >>> { 0 "GLN" "NGLN" } { 1 "GLN" "CGLN" } >>> { 0 "GLU" "NGLU" } { 1 "GLU" "CGLU" } >>> { 0 "GLY" "NGLY" } { 1 "GLY" "CGLY" } >>> { 0 "HID" "NHID" } { 1 "HID" "CHID" } >>> { 0 "HIE" "NHIE" } { 1 "HIE" "CHIE" } >>> { 0 "HIP" "NHIP" } { 1 "HIP" "CHIP" } >>> { 0 "ILE" "NILE" } { 1 "ILE" "CILE" } >>> { 0 "LEU" "NLEU" } { 1 "LEU" "CLEU" } >>> { 0 "LYS" "NLYS" } { 1 "LYS" "CLYS" } >>> { 0 "MET" "NMET" } { 1 "MET" "CMET" } >>> { 0 "PHE" "NPHE" } { 1 "PHE" "CPHE" } >>> { 0 "PRO" "NPRO" } { 1 "PRO" "CPRO" } >>> { 0 "SER" "NSER" } { 1 "SER" "CSER" } >>> { 0 "THR" "NTHR" } { 1 "THR" "CTHR" } >>> { 0 "TRP" "NTRP" } { 1 "TRP" "CTRP" } >>> { 0 "TYR" "NTYR" } { 1 "TYR" "CTYR" } >>> { 0 "VAL" "NVAL" } { 1 "VAL" "CVAL" } >>> { 0 "HIS" "NHIS" } { 1 "HIS" "CHIS" } >>> { 0 "GUA" "DG5" } { 1 "GUA" "DG3" } { "GUA" "DG" } >>> { 0 "ADE" "DA5" } { 1 "ADE" "DA3" } { "ADE" "DA" } >>> { 0 "CYT" "DC5" } { 1 "CYT" "DC3" } { "CYT" "DC" } >>> { 0 "THY" "DT5" } { 1 "THY" "DT3" } { "THY" "DT" } >>> { 0 "G" "DG5" } { 1 "G" "DG3" } { "G" "DG" } { "GN" "DGN" } >>> { 0 "A" "DA5" } { 1 "A" "DA3" } { "A" "DA" } { "AN" "DAN" } >>> { 0 "C" "DC5" } { 1 "C" "DC3" } { "C" "DC" } { "CN" "DCN" } >>> { 0 "T" "DT5" } { 1 "T" "DT3" } { "T" "DT" } { "TN" "DTN" } >>> { 0 "C5" "DC5" } >>> { 0 "G5" "DG5" } >>> { 0 "A5" "DA5" } >>> { 0 "T5" "DT5" } >>> { 1 "C3" "DC3" } >>> { 1 "G3" "DG3" } >>> { 1 "A3" "DA3" } >>> { 1 "T3" "DT3" } >>> >>> } >>> >>> addPdbAtomMap { >>> { "O5*" "O5'" } >>> { "C5*" "C5'" } >>> { "C4*" "C4'" } >>> { "O4*" "O4'" } >>> { "C3*" "C3'" } >>> { "O3*" "O3'" } >>> { "C2*" "C2'" } >>> { "C1*" "C1'" } >>> { "C5M" "C7" } >>> { "H1*" "H1'" } >>> { "H2*1" "H2'1" } >>> { "H2*2" "H2'2" } >>> { "H3*" "H3'" } >>> { "H4*" "H4'" } >>> { "H5*1" "H5'1" } >>> { "H5*2" "H5'2" } >>> # old ff atom names -> new >>> { "O1'" "O4'" } >>> { "OA" "O1P" } >>> { "OB" "O2P" } >>> } >>> >>> >>> # >>> # assumed that most often proteins use HIE >>> # >>> NHIS = NHIE >>> HIS = HIE >>> CHIS = CHIE >> >> loadamberparams /nfs/01/osu6030/libs/CY3.frcmod Loading parameters: /nfs/01/osu6030/libs/CY3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/CY3.lib Loading library: /nfs/01/osu6030/libs/CY3.lib Loading: CY3 >> loadamberparams /nfs/01/osu6030/libs/LY3.frcmod Loading parameters: /nfs/01/osu6030/libs/LY3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/LY3.lib Loading library: /nfs/01/osu6030/libs/LY3.lib Loading: LY3 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK0.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK0.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK0.lib Loading library: /nfs/01/osu6030/libs/linkers/LK0.lib Loading: LK0 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK1.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK1.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK1.lib Loading library: /nfs/01/osu6030/libs/linkers/LK1.lib Loading: LK1 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK2.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK2.lib Loading library: /nfs/01/osu6030/libs/linkers/LK2.lib Loading: LK2 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK3.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK3.lib Loading library: /nfs/01/osu6030/libs/linkers/LK3.lib Loading: LK3 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK4.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK4.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK4.lib Loading library: /nfs/01/osu6030/libs/linkers/LK4.lib Loading: LK4 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK5.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK5.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK5.lib Loading library: /nfs/01/osu6030/libs/linkers/LK5.lib Loading: LK5 >> loadamberparams /nfs/01/osu6030/libs/linkers/PG1.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG1.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/PG1.lib Loading library: /nfs/01/osu6030/libs/linkers/PG1.lib Loading: PG1 >> loadamberparams /nfs/01/osu6030/libs/linkers/PG2.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/PG2.lib Loading library: /nfs/01/osu6030/libs/linkers/PG2.lib Loading: PG2 >> loadamberparams /nfs/01/osu6030/libs/linkers/PG3.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/PG3.lib Loading library: /nfs/01/osu6030/libs/linkers/PG3.lib Loading: PG3 >> loadamberparams /nfs/01/osu6030/libs/linkers/PG4.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG4.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/PG4.lib Loading library: /nfs/01/osu6030/libs/linkers/PG4.lib Loading: PG4 >> loadamberparams /nfs/01/osu6030/libs/linkers/PG5.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG5.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/PG5.lib Loading library: /nfs/01/osu6030/libs/linkers/PG5.lib Loading: PG5 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4S0.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S0.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4S0.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S0.lib Loading: 4S0 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4S1.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S1.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4S1.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S1.lib Loading: 4S1 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4S2.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4S2.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S2.lib Loading: 4S2 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4S3.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4S3.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S3.lib Loading: 4S3 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4O0.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4O0.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4O0.lib Loading library: /nfs/01/osu6030/libs/TAMs/4O0.lib Loading: 4O0 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4O1.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4O1.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4O1.lib Loading library: /nfs/01/osu6030/libs/TAMs/4O1.lib Loading: 4O1 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4O2.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4O2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4O2.lib Loading library: /nfs/01/osu6030/libs/TAMs/4O2.lib Loading: 4O2 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4O3.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4O3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4O3.lib Loading library: /nfs/01/osu6030/libs/TAMs/4O3.lib Loading: 4O3 >> loadamberparams /nfs/01/osu6030/libs/linkers/linktoCYS.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/linktoCYS.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadamberparams /nfs/01/osu6030/libs/linkers/linktoLYS.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/linktoLYS.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here > > > b = loadpdb a.pdb Loading PDB file: ./a.pdb Enter zPdbReadScan from call depth 0. Exit zPdbReadScan from call depth 0. Matching PDB residue names to LEaP variables. Mapped residue ILE, term: Terminal/beginning, seq. number: 0 to: NILE. (Residue 1: ILE, Nonterminal, was not found in name map.) (Residue 2: ILE, Nonterminal, was not found in name map.) (Residue 3: ALA, Nonterminal, was not found in name map.) (Residue 4: THR, Nonterminal, was not found in name map.) (Residue 5: LYS, Nonterminal, was not found in name map.) (Residue 6: ASN, Nonterminal, was not found in name map.) (Residue 7: GLY, Nonterminal, was not found in name map.) (Residue 8: LYS, Nonterminal, was not found in name map.) (Residue 9: VAL, Nonterminal, was not found in name map.) (Residue 10: ARG, Nonterminal, was not found in name map.) (Residue 11: GLY, Nonterminal, was not found in name map.) (Residue 12: MET, Nonterminal, was not found in name map.) (Residue 13: GLN, Nonterminal, was not found in name map.) (Residue 14: LEU, Nonterminal, was not found in name map.) (Residue 15: THR, Nonterminal, was not found in name map.) (Residue 16: VAL, Nonterminal, was not found in name map.) (Residue 17: PHE, Nonterminal, was not found in name map.) (Residue 18: GLY, Nonterminal, was not found in name map.) (Residue 19: GLY, Nonterminal, was not found in name map.) (Residue 20: THR, Nonterminal, was not found in name map.) (Residue 21: VAL, Nonterminal, was not found in name map.) (Residue 22: THR, Nonterminal, was not found in name map.) (Residue 23: ALA, Nonterminal, was not found in name map.) (Residue 24: PHE, Nonterminal, was not found in name map.) (Residue 25: LEU, Nonterminal, was not found in name map.) (Residue 26: GLY, Nonterminal, was not found in name map.) (Residue 27: ILE, Nonterminal, was not found in name map.) (Residue 28: PRO, Nonterminal, was not found in name map.) (Residue 29: TYR, Nonterminal, was not found in name map.) (Residue 30: ALA, Nonterminal, was not found in name map.) (Residue 31: GLN, Nonterminal, was not found in name map.) (Residue 32: PRO, Nonterminal, was not found in name map.) (Residue 33: PRO, Nonterminal, was not found in name map.) (Residue 34: LEU, Nonterminal, was not found in name map.) (Residue 35: GLY, Nonterminal, was not found in name map.) (Residue 36: ARG, Nonterminal, was not found in name map.) (Residue 37: LEU, Nonterminal, was not found in name map.) (Residue 38: ARG, Nonterminal, was not found in name map.) (Residue 39: PHE, Nonterminal, was not found in name map.) (Residue 40: LYS, Nonterminal, was not found in name map.) (Residue 41: LYS, Nonterminal, was not found in name map.) (Residue 42: PRO, Nonterminal, was not found in name map.) (Residue 43: GLN, Nonterminal, was not found in name map.) (Residue 44: SER, Nonterminal, was not found in name map.) (Residue 45: LEU, Nonterminal, was not found in name map.) (Residue 46: THR, Nonterminal, was not found in name map.) (Residue 47: LYS, Nonterminal, was not found in name map.) (Residue 48: TRP, Nonterminal, was not found in name map.) (Residue 49: SER, Nonterminal, was not found in name map.) (Residue 50: ASP, Nonterminal, was not found in name map.) (Residue 51: ILE, Nonterminal, was not found in name map.) (Residue 52: TRP, Nonterminal, was not found in name map.) (Residue 53: ASN, Nonterminal, was not found in name map.) (Residue 54: ALA, Nonterminal, was not found in name map.) (Residue 55: THR, Nonterminal, was not found in name map.) (Residue 56: LYS, Nonterminal, was not found in name map.) (Residue 57: TYR, Nonterminal, was not found in name map.) (Residue 58: ALA, Nonterminal, was not found in name map.) (Residue 59: ASN, Nonterminal, was not found in name map.) (Residue 60: SER, Nonterminal, was not found in name map.) (Residue 61: CYX, Nonterminal, was not found in name map.) (Residue 62: CYS, Nonterminal, was not found in name map.) (Residue 63: GLN, Nonterminal, was not found in name map.) (Residue 64: ASN, Nonterminal, was not found in name map.) (Residue 65: ILE, Nonterminal, was not found in name map.) (Residue 66: ASP, Nonterminal, was not found in name map.) (Residue 67: GLN, Nonterminal, was not found in name map.) (Residue 68: SER, Nonterminal, was not found in name map.) (Residue 69: PHE, Nonterminal, was not found in name map.) (Residue 70: PRO, Nonterminal, was not found in name map.) (Residue 71: GLY, Nonterminal, was not found in name map.) (Residue 72: PHE, Nonterminal, was not found in name map.) (Residue 73: HID, Nonterminal, was not found in name map.) (Residue 74: GLY, Nonterminal, was not found in name map.) (Residue 75: SER, Nonterminal, was not found in name map.) (Residue 76: GLU, Nonterminal, was not found in name map.) (Residue 77: MET, Nonterminal, was not found in name map.) (Residue 78: TRP, Nonterminal, was not found in name map.) (Residue 79: ASN, Nonterminal, was not found in name map.) (Residue 80: PRO, Nonterminal, was not found in name map.) (Residue 81: ASN, Nonterminal, was not found in name map.) (Residue 82: THR, Nonterminal, was not found in name map.) (Residue 83: ASP, Nonterminal, was not found in name map.) (Residue 84: LEU, Nonterminal, was not found in name map.) (Residue 85: SER, Nonterminal, was not found in name map.) (Residue 86: GLU, Nonterminal, was not found in name map.) (Residue 87: ASP, Nonterminal, was not found in name map.) (Residue 88: CYX, Nonterminal, was not found in name map.) (Residue 89: LEU, Nonterminal, was not found in name map.) (Residue 90: TYR, Nonterminal, was not found in name map.) (Residue 91: LEU, Nonterminal, was not found in name map.) (Residue 92: ASN, Nonterminal, was not found in name map.) (Residue 93: VAL, Nonterminal, was not found in name map.) (Residue 94: TRP, Nonterminal, was not found in name map.) (Residue 95: ILE, Nonterminal, was not found in name map.) (Residue 96: PRO, Nonterminal, was not found in name map.) (Residue 97: ALA, Nonterminal, was not found in name map.) (Residue 98: PRO, Nonterminal, was not found in name map.) (Residue 99: LYS, Nonterminal, was not found in name map.) (Residue 100: PRO, Nonterminal, was not found in name map.) (Residue 101: LYS, Nonterminal, was not found in name map.) (Residue 102: ASN, Nonterminal, was not found in name map.) (Residue 103: ALA, Nonterminal, was not found in name map.) (Residue 104: THR, Nonterminal, was not found in name map.) (Residue 105: VAL, Nonterminal, was not found in name map.) (Residue 106: LEU, Nonterminal, was not found in name map.) (Residue 107: ILE, Nonterminal, was not found in name map.) (Residue 108: TRP, Nonterminal, was not found in name map.) (Residue 109: ILE, Nonterminal, was not found in name map.) (Residue 110: TYR, Nonterminal, was not found in name map.) (Residue 111: GLY, Nonterminal, was not found in name map.) (Residue 112: GLY, Nonterminal, was not found in name map.) (Residue 113: GLY, Nonterminal, was not found in name map.) (Residue 114: PHE, Nonterminal, was not found in name map.) (Residue 115: GLN, Nonterminal, was not found in name map.) (Residue 116: THR, Nonterminal, was not found in name map.) (Residue 117: GLY, Nonterminal, was not found in name map.) (Residue 118: THR, Nonterminal, was not found in name map.) (Residue 119: SER, Nonterminal, was not found in name map.) (Residue 120: SER, Nonterminal, was not found in name map.) (Residue 121: LEU, Nonterminal, was not found in name map.) (Residue 122: HID, Nonterminal, was not found in name map.) (Residue 123: VAL, Nonterminal, was not found in name map.) (Residue 124: TYR, Nonterminal, was not found in name map.) (Residue 125: ASP, Nonterminal, was not found in name map.) (Residue 126: GLY, Nonterminal, was not found in name map.) (Residue 127: LYS, Nonterminal, was not found in name map.) (Residue 128: PHE, Nonterminal, was not found in name map.) (Residue 129: LEU, Nonterminal, was not found in name map.) (Residue 130: ALA, Nonterminal, was not found in name map.) (Residue 131: ARG, Nonterminal, was not found in name map.) (Residue 132: VAL, Nonterminal, was not found in name map.) (Residue 133: GLU, Nonterminal, was not found in name map.) (Residue 134: ARG, Nonterminal, was not found in name map.) (Residue 135: VAL, Nonterminal, was not found in name map.) (Residue 136: ILE, Nonterminal, was not found in name map.) (Residue 137: VAL, Nonterminal, was not found in name map.) (Residue 138: VAL, Nonterminal, was not found in name map.) (Residue 139: SER, Nonterminal, was not found in name map.) (Residue 140: MET, Nonterminal, was not found in name map.) (Residue 141: ASN, Nonterminal, was not found in name map.) (Residue 142: TYR, Nonterminal, was not found in name map.) (Residue 143: ARG, Nonterminal, was not found in name map.) (Residue 144: VAL, Nonterminal, was not found in name map.) (Residue 145: GLY, Nonterminal, was not found in name map.) (Residue 146: ALA, Nonterminal, was not found in name map.) (Residue 147: LEU, Nonterminal, was not found in name map.) (Residue 148: GLY, Nonterminal, was not found in name map.) (Residue 149: PHE, Nonterminal, was not found in name map.) (Residue 150: LEU, Nonterminal, was not found in name map.) (Residue 151: ALA, Nonterminal, was not found in name map.) (Residue 152: LEU, Nonterminal, was not found in name map.) (Residue 153: PRO, Nonterminal, was not found in name map.) (Residue 154: GLY, Nonterminal, was not found in name map.) (Residue 155: ASN, Nonterminal, was not found in name map.) (Residue 156: PRO, Nonterminal, was not found in name map.) (Residue 157: GLU, Nonterminal, was not found in name map.) (Residue 158: ALA, Nonterminal, was not found in name map.) (Residue 159: PRO, Nonterminal, was not found in name map.) (Residue 160: GLY, Nonterminal, was not found in name map.) (Residue 161: ASN, Nonterminal, was not found in name map.) (Residue 162: MET, Nonterminal, was not found in name map.) (Residue 163: GLY, Nonterminal, was not found in name map.) (Residue 164: LEU, Nonterminal, was not found in name map.) (Residue 165: PHE, Nonterminal, was not found in name map.) (Residue 166: ASP, Nonterminal, was not found in name map.) (Residue 167: GLN, Nonterminal, was not found in name map.) (Residue 168: GLN, Nonterminal, was not found in name map.) (Residue 169: LEU, Nonterminal, was not found in name map.) (Residue 170: ALA, Nonterminal, was not found in name map.) (Residue 171: LEU, Nonterminal, was not found in name map.) (Residue 172: GLN, Nonterminal, was not found in name map.) (Residue 173: TRP, Nonterminal, was not found in name map.) (Residue 174: VAL, Nonterminal, was not found in name map.) (Residue 175: GLN, Nonterminal, was not found in name map.) (Residue 176: LYS, Nonterminal, was not found in name map.) (Residue 177: ASN, Nonterminal, was not found in name map.) (Residue 178: ILE, Nonterminal, was not found in name map.) (Residue 179: ALA, Nonterminal, was not found in name map.) (Residue 180: ALA, Nonterminal, was not found in name map.) (Residue 181: PHE, Nonterminal, was not found in name map.) (Residue 182: GLY, Nonterminal, was not found in name map.) (Residue 183: GLY, Nonterminal, was not found in name map.) (Residue 184: ASN, Nonterminal, was not found in name map.) (Residue 185: PRO, Nonterminal, was not found in name map.) (Residue 186: LYS, Nonterminal, was not found in name map.) (Residue 187: SER, Nonterminal, was not found in name map.) (Residue 188: VAL, Nonterminal, was not found in name map.) (Residue 189: THR, Nonterminal, was not found in name map.) (Residue 190: LEU, Nonterminal, was not found in name map.) (Residue 191: PHE, Nonterminal, was not found in name map.) (Residue 192: GLY, Nonterminal, was not found in name map.) (Residue 193: GLU, Nonterminal, was not found in name map.) (Residue 194: SER, Nonterminal, was not found in name map.) (Residue 195: ALA, Nonterminal, was not found in name map.) (Residue 196: GLY, Nonterminal, was not found in name map.) (Residue 197: ALA, Nonterminal, was not found in name map.) (Residue 198: ALA, Nonterminal, was not found in name map.) (Residue 199: SER, Nonterminal, was not found in name map.) (Residue 200: VAL, Nonterminal, was not found in name map.) (Residue 201: SER, Nonterminal, was not found in name map.) (Residue 202: LEU, Nonterminal, was not found in name map.) (Residue 203: HID, Nonterminal, was not found in name map.) (Residue 204: LEU, Nonterminal, was not found in name map.) (Residue 205: LEU, Nonterminal, was not found in name map.) (Residue 206: SER, Nonterminal, was not found in name map.) (Residue 207: PRO, Nonterminal, was not found in name map.) (Residue 208: GLY, Nonterminal, was not found in name map.) (Residue 209: SER, Nonterminal, was not found in name map.) (Residue 210: HID, Nonterminal, was not found in name map.) (Residue 211: SER, Nonterminal, was not found in name map.) (Residue 212: LEU, Nonterminal, was not found in name map.) (Residue 213: PHE, Nonterminal, was not found in name map.) (Residue 214: THR, Nonterminal, was not found in name map.) (Residue 215: ARG, Nonterminal, was not found in name map.) (Residue 216: ALA, Nonterminal, was not found in name map.) (Residue 217: ILE, Nonterminal, was not found in name map.) (Residue 218: LEU, Nonterminal, was not found in name map.) (Residue 219: GLN, Nonterminal, was not found in name map.) (Residue 220: SER, Nonterminal, was not found in name map.) (Residue 221: GLY, Nonterminal, was not found in name map.) (Residue 222: SER, Nonterminal, was not found in name map.) (Residue 223: PHE, Nonterminal, was not found in name map.) (Residue 224: ASN, Nonterminal, was not found in name map.) (Residue 225: ALA, Nonterminal, was not found in name map.) (Residue 226: PRO, Nonterminal, was not found in name map.) (Residue 227: TRP, Nonterminal, was not found in name map.) (Residue 228: ALA, Nonterminal, was not found in name map.) (Residue 229: VAL, Nonterminal, was not found in name map.) (Residue 230: THR, Nonterminal, was not found in name map.) (Residue 231: SER, Nonterminal, was not found in name map.) (Residue 232: LEU, Nonterminal, was not found in name map.) (Residue 233: TYR, Nonterminal, was not found in name map.) (Residue 234: GLU, Nonterminal, was not found in name map.) (Residue 235: ALA, Nonterminal, was not found in name map.) (Residue 236: ARG, Nonterminal, was not found in name map.) (Residue 237: ASN, Nonterminal, was not found in name map.) (Residue 238: ARG, Nonterminal, was not found in name map.) (Residue 239: THR, Nonterminal, was not found in name map.) (Residue 240: LEU, Nonterminal, was not found in name map.) (Residue 241: ASN, Nonterminal, was not found in name map.) (Residue 242: LEU, Nonterminal, was not found in name map.) (Residue 243: ALA, Nonterminal, was not found in name map.) (Residue 244: LYS, Nonterminal, was not found in name map.) (Residue 245: LEU, Nonterminal, was not found in name map.) (Residue 246: THR, Nonterminal, was not found in name map.) (Residue 247: GLY, Nonterminal, was not found in name map.) (Residue 248: CYX, Nonterminal, was not found in name map.) (Residue 249: SER, Nonterminal, was not found in name map.) (Residue 250: ARG, Nonterminal, was not found in name map.) (Residue 251: GLU, Nonterminal, was not found in name map.) (Residue 252: ASN, Nonterminal, was not found in name map.) (Residue 253: GLU, Nonterminal, was not found in name map.) (Residue 254: THR, Nonterminal, was not found in name map.) (Residue 255: GLU, Nonterminal, was not found in name map.) (Residue 256: ILE, Nonterminal, was not found in name map.) (Residue 257: ILE, Nonterminal, was not found in name map.) (Residue 258: LYS, Nonterminal, was not found in name map.) (Residue 259: CYX, Nonterminal, was not found in name map.) (Residue 260: LEU, Nonterminal, was not found in name map.) (Residue 261: ARG, Nonterminal, was not found in name map.) (Residue 262: ASN, Nonterminal, was not found in name map.) (Residue 263: LYS, Nonterminal, was not found in name map.) (Residue 264: ASP, Nonterminal, was not found in name map.) (Residue 265: PRO, Nonterminal, was not found in name map.) (Residue 266: GLN, Nonterminal, was not found in name map.) (Residue 267: GLU, Nonterminal, was not found in name map.) (Residue 268: ILE, Nonterminal, was not found in name map.) (Residue 269: LEU, Nonterminal, was not found in name map.) (Residue 270: LEU, Nonterminal, was not found in name map.) (Residue 271: ASN, Nonterminal, was not found in name map.) (Residue 272: GLU, Nonterminal, was not found in name map.) (Residue 273: ALA, Nonterminal, was not found in name map.) (Residue 274: PHE, Nonterminal, was not found in name map.) (Residue 275: VAL, Nonterminal, was not found in name map.) (Residue 276: VAL, Nonterminal, was not found in name map.) (Residue 277: PRO, Nonterminal, was not found in name map.) (Residue 278: TYR, Nonterminal, was not found in name map.) (Residue 279: GLY, Nonterminal, was not found in name map.) (Residue 280: THR, Nonterminal, was not found in name map.) (Residue 281: PRO, Nonterminal, was not found in name map.) (Residue 282: LEU, Nonterminal, was not found in name map.) (Residue 283: SER, Nonterminal, was not found in name map.) (Residue 284: VAL, Nonterminal, was not found in name map.) (Residue 285: ASN, Nonterminal, was not found in name map.) (Residue 286: PHE, Nonterminal, was not found in name map.) (Residue 287: GLY, Nonterminal, was not found in name map.) (Residue 288: PRO, Nonterminal, was not found in name map.) (Residue 289: THR, Nonterminal, was not found in name map.) (Residue 290: VAL, Nonterminal, was not found in name map.) (Residue 291: ASP, Nonterminal, was not found in name map.) (Residue 292: GLY, Nonterminal, was not found in name map.) (Residue 293: ASP, Nonterminal, was not found in name map.) (Residue 294: PHE, Nonterminal, was not found in name map.) (Residue 295: LEU, Nonterminal, was not found in name map.) (Residue 296: THR, Nonterminal, was not found in name map.) (Residue 297: ASP, Nonterminal, was not found in name map.) (Residue 298: MET, Nonterminal, was not found in name map.) (Residue 299: PRO, Nonterminal, was not found in name map.) (Residue 300: ASP, Nonterminal, was not found in name map.) (Residue 301: ILE, Nonterminal, was not found in name map.) (Residue 302: LEU, Nonterminal, was not found in name map.) (Residue 303: LEU, Nonterminal, was not found in name map.) (Residue 304: GLU, Nonterminal, was not found in name map.) (Residue 305: LEU, Nonterminal, was not found in name map.) (Residue 306: GLY, Nonterminal, was not found in name map.) (Residue 307: GLN, Nonterminal, was not found in name map.) (Residue 308: PHE, Nonterminal, was not found in name map.) (Residue 309: LYS, Nonterminal, was not found in name map.) (Residue 310: LYS, Nonterminal, was not found in name map.) (Residue 311: THR, Nonterminal, was not found in name map.) (Residue 312: GLN, Nonterminal, was not found in name map.) (Residue 313: ILE, Nonterminal, was not found in name map.) (Residue 314: LEU, Nonterminal, was not found in name map.) (Residue 315: VAL, Nonterminal, was not found in name map.) (Residue 316: GLY, Nonterminal, was not found in name map.) (Residue 317: VAL, Nonterminal, was not found in name map.) (Residue 318: ASN, Nonterminal, was not found in name map.) (Residue 319: LYS, Nonterminal, was not found in name map.) (Residue 320: ASP, Nonterminal, was not found in name map.) (Residue 321: GLU, Nonterminal, was not found in name map.) (Residue 322: GLY, Nonterminal, was not found in name map.) (Residue 323: THR, Nonterminal, was not found in name map.) (Residue 324: ALA, Nonterminal, was not found in name map.) (Residue 325: PHE, Nonterminal, was not found in name map.) (Residue 326: LEU, Nonterminal, was not found in name map.) (Residue 327: VAL, Nonterminal, was not found in name map.) (Residue 328: TYR, Nonterminal, was not found in name map.) (Residue 329: GLY, Nonterminal, was not found in name map.) (Residue 330: ALA, Nonterminal, was not found in name map.) (Residue 331: PRO, Nonterminal, was not found in name map.) (Residue 332: GLY, Nonterminal, was not found in name map.) (Residue 333: PHE, Nonterminal, was not found in name map.) (Residue 334: SER, Nonterminal, was not found in name map.) (Residue 335: LYS, Nonterminal, was not found in name map.) (Residue 336: ASP, Nonterminal, was not found in name map.) (Residue 337: ASN, Nonterminal, was not found in name map.) (Residue 338: ASN, Nonterminal, was not found in name map.) (Residue 339: SER, Nonterminal, was not found in name map.) (Residue 340: ILE, Nonterminal, was not found in name map.) (Residue 341: ILE, Nonterminal, was not found in name map.) (Residue 342: THR, Nonterminal, was not found in name map.) (Residue 343: ARG, Nonterminal, was not found in name map.) (Residue 344: LYS, Nonterminal, was not found in name map.) (Residue 345: GLU, Nonterminal, was not found in name map.) (Residue 346: PHE, Nonterminal, was not found in name map.) (Residue 347: GLN, Nonterminal, was not found in name map.) (Residue 348: GLU, Nonterminal, was not found in name map.) (Residue 349: GLY, Nonterminal, was not found in name map.) (Residue 350: LEU, Nonterminal, was not found in name map.) (Residue 351: LYS, Nonterminal, was not found in name map.) (Residue 352: ILE, Nonterminal, was not found in name map.) (Residue 353: PHE, Nonterminal, was not found in name map.) (Residue 354: PHE, Nonterminal, was not found in name map.) (Residue 355: PRO, Nonterminal, was not found in name map.) (Residue 356: GLY, Nonterminal, was not found in name map.) (Residue 357: VAL, Nonterminal, was not found in name map.) (Residue 358: SER, Nonterminal, was not found in name map.) (Residue 359: GLU, Nonterminal, was not found in name map.) (Residue 360: PHE, Nonterminal, was not found in name map.) (Residue 361: GLY, Nonterminal, was not found in name map.) (Residue 362: LYS, Nonterminal, was not found in name map.) (Residue 363: GLU, Nonterminal, was not found in name map.) (Residue 364: SER, Nonterminal, was not found in name map.) (Residue 365: ILE, Nonterminal, was not found in name map.) (Residue 366: LEU, Nonterminal, was not found in name map.) (Residue 367: PHE, Nonterminal, was not found in name map.) (Residue 368: HID, Nonterminal, was not found in name map.) (Residue 369: TYR, Nonterminal, was not found in name map.) (Residue 370: THR, Nonterminal, was not found in name map.) (Residue 371: ASP, Nonterminal, was not found in name map.) (Residue 372: TRP, Nonterminal, was not found in name map.) (Residue 373: VAL, Nonterminal, was not found in name map.) (Residue 374: ASP, Nonterminal, was not found in name map.) (Residue 375: ASP, Nonterminal, was not found in name map.) (Residue 376: GLN, Nonterminal, was not found in name map.) (Residue 377: ARG, Nonterminal, was not found in name map.) (Residue 378: PRO, Nonterminal, was not found in name map.) (Residue 379: GLU, Nonterminal, was not found in name map.) (Residue 380: ASN, Nonterminal, was not found in name map.) (Residue 381: TYR, Nonterminal, was not found in name map.) (Residue 382: ARG, Nonterminal, was not found in name map.) (Residue 383: GLU, Nonterminal, was not found in name map.) (Residue 384: ALA, Nonterminal, was not found in name map.) (Residue 385: LEU, Nonterminal, was not found in name map.) (Residue 386: GLY, Nonterminal, was not found in name map.) (Residue 387: ASP, Nonterminal, was not found in name map.) (Residue 388: VAL, Nonterminal, was not found in name map.) (Residue 389: VAL, Nonterminal, was not found in name map.) (Residue 390: GLY, Nonterminal, was not found in name map.) (Residue 391: ASP, Nonterminal, was not found in name map.) (Residue 392: TYR, Nonterminal, was not found in name map.) (Residue 393: ASN, Nonterminal, was not found in name map.) (Residue 394: PHE, Nonterminal, was not found in name map.) (Residue 395: ILE, Nonterminal, was not found in name map.) (Residue 396: CYX, Nonterminal, was not found in name map.) (Residue 397: PRO, Nonterminal, was not found in name map.) (Residue 398: ALA, Nonterminal, was not found in name map.) (Residue 399: LEU, Nonterminal, was not found in name map.) (Residue 400: GLU, Nonterminal, was not found in name map.) (Residue 401: PHE, Nonterminal, was not found in name map.) (Residue 402: THR, Nonterminal, was not found in name map.) (Residue 403: LYS, Nonterminal, was not found in name map.) (Residue 404: LYS, Nonterminal, was not found in name map.) (Residue 405: PHE, Nonterminal, was not found in name map.) (Residue 406: SER, Nonterminal, was not found in name map.) (Residue 407: GLU, Nonterminal, was not found in name map.) (Residue 408: TRP, Nonterminal, was not found in name map.) (Residue 409: GLY, Nonterminal, was not found in name map.) (Residue 410: ASN, Nonterminal, was not found in name map.) (Residue 411: ASN, Nonterminal, was not found in name map.) (Residue 412: ALA, Nonterminal, was not found in name map.) (Residue 413: PHE, Nonterminal, was not found in name map.) (Residue 414: PHE, Nonterminal, was not found in name map.) (Residue 415: TYR, Nonterminal, was not found in name map.) (Residue 416: TYR, Nonterminal, was not found in name map.) (Residue 417: PHE, Nonterminal, was not found in name map.) (Residue 418: GLU, Nonterminal, was not found in name map.) (Residue 419: HIE, Nonterminal, was not found in name map.) (Residue 420: ARG, Nonterminal, was not found in name map.) (Residue 421: SER, Nonterminal, was not found in name map.) (Residue 422: SER, Nonterminal, was not found in name map.) (Residue 423: LYS, Nonterminal, was not found in name map.) (Residue 424: LEU, Nonterminal, was not found in name map.) (Residue 425: PRO, Nonterminal, was not found in name map.) (Residue 426: TRP, Nonterminal, was not found in name map.) (Residue 427: PRO, Nonterminal, was not found in name map.) (Residue 428: GLU, Nonterminal, was not found in name map.) (Residue 429: TRP, Nonterminal, was not found in name map.) (Residue 430: MET, Nonterminal, was not found in name map.) (Residue 431: GLY, Nonterminal, was not found in name map.) (Residue 432: VAL, Nonterminal, was not found in name map.) (Residue 433: MET, Nonterminal, was not found in name map.) (Residue 434: HID, Nonterminal, was not found in name map.) (Residue 435: GLY, Nonterminal, was not found in name map.) (Residue 436: TYR, Nonterminal, was not found in name map.) (Residue 437: GLU, Nonterminal, was not found in name map.) (Residue 438: ILE, Nonterminal, was not found in name map.) (Residue 439: GLU, Nonterminal, was not found in name map.) (Residue 440: PHE, Nonterminal, was not found in name map.) (Residue 441: VAL, Nonterminal, was not found in name map.) (Residue 442: PHE, Nonterminal, was not found in name map.) (Residue 443: GLY, Nonterminal, was not found in name map.) (Residue 444: LEU, Nonterminal, was not found in name map.) (Residue 445: PRO, Nonterminal, was not found in name map.) (Residue 446: LEU, Nonterminal, was not found in name map.) (Residue 447: GLU, Nonterminal, was not found in name map.) (Residue 448: ARG, Nonterminal, was not found in name map.) (Residue 449: ARG, Nonterminal, was not found in name map.) (Residue 450: ASP, Nonterminal, was not found in name map.) (Residue 451: GLN, Nonterminal, was not found in name map.) (Residue 452: TYR, Nonterminal, was not found in name map.) (Residue 453: THR, Nonterminal, was not found in name map.) (Residue 454: LYS, Nonterminal, was not found in name map.) (Residue 455: ALA, Nonterminal, was not found in name map.) (Residue 456: GLU, Nonterminal, was not found in name map.) (Residue 457: GLU, Nonterminal, was not found in name map.) (Residue 458: ILE, Nonterminal, was not found in name map.) (Residue 459: LEU, Nonterminal, was not found in name map.) (Residue 460: SER, Nonterminal, was not found in name map.) (Residue 461: ARG, Nonterminal, was not found in name map.) (Residue 462: SER, Nonterminal, was not found in name map.) (Residue 463: ILE, Nonterminal, was not found in name map.) (Residue 464: VAL, Nonterminal, was not found in name map.) (Residue 465: LYS, Nonterminal, was not found in name map.) (Residue 466: ARG, Nonterminal, was not found in name map.) (Residue 467: TRP, Nonterminal, was not found in name map.) (Residue 468: ALA, Nonterminal, was not found in name map.) (Residue 469: ASN, Nonterminal, was not found in name map.) (Residue 470: PHE, Nonterminal, was not found in name map.) (Residue 471: ALA, Nonterminal, was not found in name map.) (Residue 472: LYS, Nonterminal, was not found in name map.) (Residue 473: TYR, Nonterminal, was not found in name map.) (Residue 474: GLY, Nonterminal, was not found in name map.) (Residue 475: ASN, Nonterminal, was not found in name map.) (Residue 476: PRO, Nonterminal, was not found in name map.) (Residue 477: GLN, Nonterminal, was not found in name map.) (Residue 478: GLU, Nonterminal, was not found in name map.) (Residue 479: THR, Nonterminal, was not found in name map.) (Residue 480: GLN, Nonterminal, was not found in name map.) (Residue 481: ASN, Nonterminal, was not found in name map.) (Residue 482: GLN, Nonterminal, was not found in name map.) (Residue 483: SER, Nonterminal, was not found in name map.) (Residue 484: THR, Nonterminal, was not found in name map.) (Residue 485: SER, Nonterminal, was not found in name map.) (Residue 486: TRP, Nonterminal, was not found in name map.) (Residue 487: PRO, Nonterminal, was not found in name map.) (Residue 488: VAL, Nonterminal, was not found in name map.) (Residue 489: PHE, Nonterminal, was not found in name map.) (Residue 490: LYS, Nonterminal, was not found in name map.) (Residue 491: SER, Nonterminal, was not found in name map.) (Residue 492: THR, Nonterminal, was not found in name map.) (Residue 493: GLU, Nonterminal, was not found in name map.) (Residue 494: GLN, Nonterminal, was not found in name map.) (Residue 495: LYS, Nonterminal, was not found in name map.) (Residue 496: TYR, Nonterminal, was not found in name map.) (Residue 497: LEU, Nonterminal, was not found in name map.) (Residue 498: THR, Nonterminal, was not found in name map.) (Residue 499: LEU, Nonterminal, was not found in name map.) (Residue 500: ASN, Nonterminal, was not found in name map.) (Residue 501: THR, Nonterminal, was not found in name map.) (Residue 502: GLU, Nonterminal, was not found in name map.) (Residue 503: SER, Nonterminal, was not found in name map.) (Residue 504: THR, Nonterminal, was not found in name map.) (Residue 505: ARG, Nonterminal, was not found in name map.) (Residue 506: ILE, Nonterminal, was not found in name map.) (Residue 507: MET, Nonterminal, was not found in name map.) (Residue 508: THR, Nonterminal, was not found in name map.) (Residue 509: LYS, Nonterminal, was not found in name map.) (Residue 510: LEU, Nonterminal, was not found in name map.) (Residue 511: ARG, Nonterminal, was not found in name map.) (Residue 512: ALA, Nonterminal, was not found in name map.) (Residue 513: GLN, Nonterminal, was not found in name map.) (Residue 514: GLN, Nonterminal, was not found in name map.) (Residue 515: CYX, Nonterminal, was not found in name map.) (Residue 516: ARG, Nonterminal, was not found in name map.) (Residue 517: PHE, Nonterminal, was not found in name map.) (Residue 518: TRP, Nonterminal, was not found in name map.) (Residue 519: THR, Nonterminal, was not found in name map.) (Residue 520: SER, Nonterminal, was not found in name map.) (Residue 521: PHE, Nonterminal, was not found in name map.) (Residue 522: PHE, Nonterminal, was not found in name map.) (Residue 523: PRO, Nonterminal, was not found in name map.) (Residue 524: LYS, Nonterminal, was not found in name map.) Mapped residue VAL, term: Terminal/last, seq. number: 525 to: CVAL. (Residue 526: HOH, Terminal/last, was not found in name map.) Joining NILE - ILE Joining ILE - ILE Joining ILE - ALA Joining ALA - THR Joining THR - LYS Joining LYS - ASN Joining ASN - GLY Joining GLY - LYS Joining LYS - VAL Joining VAL - ARG Joining ARG - GLY Joining GLY - MET Joining MET - GLN Joining GLN - LEU Joining LEU - THR Joining THR - VAL Joining VAL - PHE Joining PHE - GLY Joining GLY - GLY Joining GLY - THR Joining THR - VAL Joining VAL - THR Joining THR - ALA Joining ALA - PHE Joining PHE - LEU Joining LEU - GLY Joining GLY - ILE Joining ILE - PRO Joining PRO - TYR Joining TYR - ALA Joining ALA - GLN Joining GLN - PRO Joining PRO - PRO Joining PRO - LEU Joining LEU - GLY Joining GLY - ARG Joining ARG - LEU Joining LEU - ARG Joining ARG - PHE Joining PHE - LYS Joining LYS - LYS Joining LYS - PRO Joining PRO - GLN Joining GLN - SER Joining SER - LEU Joining LEU - THR Joining THR - LYS Joining LYS - TRP Joining TRP - SER Joining SER - ASP Joining ASP - ILE Joining ILE - TRP Joining TRP - ASN Joining ASN - ALA Joining ALA - THR Joining THR - LYS Joining LYS - TYR Joining TYR - ALA Joining ALA - ASN Joining ASN - SER Joining SER - CYX Joining CYX - CYS Joining CYS - GLN Joining GLN - ASN Joining ASN - ILE Joining ILE - ASP Joining ASP - GLN Joining GLN - SER Joining SER - PHE Joining PHE - PRO Joining PRO - GLY Joining GLY - PHE Joining PHE - HID Joining HID - GLY Joining GLY - SER Joining SER - GLU Joining GLU - MET Joining MET - TRP Joining TRP - ASN Joining ASN - PRO Joining PRO - ASN Joining ASN - THR Joining THR - ASP Joining ASP - LEU Joining LEU - SER Joining SER - GLU Joining GLU - ASP Joining ASP - CYX Joining CYX - LEU Joining LEU - TYR Joining TYR - LEU Joining LEU - ASN Joining ASN - VAL Joining VAL - TRP Joining TRP - ILE Joining ILE - PRO Joining PRO - ALA Joining ALA - PRO Joining PRO - LYS Joining LYS - PRO Joining PRO - LYS Joining LYS - ASN Joining ASN - ALA Joining ALA - THR Joining THR - VAL Joining VAL - LEU Joining LEU - ILE Joining ILE - TRP Joining TRP - ILE Joining ILE - TYR Joining TYR - GLY Joining GLY - GLY Joining GLY - GLY Joining GLY - PHE Joining PHE - GLN Joining GLN - THR Joining THR - GLY Joining GLY - THR Joining THR - SER Joining SER - SER Joining SER - LEU Joining LEU - HID Joining HID - VAL Joining VAL - TYR Joining TYR - ASP Joining ASP - GLY Joining GLY - LYS Joining LYS - PHE Joining PHE - LEU Joining LEU - ALA Joining ALA - ARG Joining ARG - VAL Joining VAL - GLU Joining GLU - ARG Joining ARG - VAL Joining VAL - ILE Joining ILE - VAL Joining VAL - VAL Joining VAL - SER Joining SER - MET Joining MET - ASN Joining ASN - TYR Joining TYR - ARG Joining ARG - VAL Joining VAL - GLY Joining GLY - ALA Joining ALA - LEU Joining LEU - GLY Joining GLY - PHE Joining PHE - LEU Joining LEU - ALA Joining ALA - LEU Joining LEU - PRO Joining PRO - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - GLU Joining GLU - ALA Joining ALA - PRO Joining PRO - GLY Joining GLY - ASN Joining ASN - MET Joining MET - GLY Joining GLY - LEU Joining LEU - PHE Joining PHE - ASP Joining ASP - GLN Joining GLN - GLN Joining GLN - LEU Joining LEU - ALA Joining ALA - LEU Joining LEU - GLN Joining GLN - TRP Joining TRP - VAL Joining VAL - GLN Joining GLN - LYS Joining LYS - ASN Joining ASN - ILE Joining ILE - ALA Joining ALA - ALA Joining ALA - PHE Joining PHE - GLY Joining GLY - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - LYS Joining LYS - SER Joining SER - VAL Joining VAL - THR Joining THR - LEU Joining LEU - PHE Joining PHE - GLY Joining GLY - GLU Joining GLU - SER Joining SER - ALA Joining ALA - GLY Joining GLY - ALA Joining ALA - ALA Joining ALA - SER Joining SER - VAL Joining VAL - SER Joining SER - LEU Joining LEU - HID Joining HID - LEU Joining LEU - LEU Joining LEU - SER Joining SER - PRO Joining PRO - GLY Joining GLY - SER Joining SER - HID Joining HID - SER Joining SER - LEU Joining LEU - PHE Joining PHE - THR Joining THR - ARG Joining ARG - ALA Joining ALA - ILE Joining ILE - LEU Joining LEU - GLN Joining GLN - SER Joining SER - GLY Joining GLY - SER Joining SER - PHE Joining PHE - ASN Joining ASN - ALA Joining ALA - PRO Joining PRO - TRP Joining TRP - ALA Joining ALA - VAL Joining VAL - THR Joining THR - SER Joining SER - LEU Joining LEU - TYR Joining TYR - GLU Joining GLU - ALA Joining ALA - ARG Joining ARG - ASN Joining ASN - ARG Joining ARG - THR Joining THR - LEU Joining LEU - ASN Joining ASN - LEU Joining LEU - ALA Joining ALA - LYS Joining LYS - LEU Joining LEU - THR Joining THR - GLY Joining GLY - CYX Joining CYX - SER Joining SER - ARG Joining ARG - GLU Joining GLU - ASN Joining ASN - GLU Joining GLU - THR Joining THR - GLU Joining GLU - ILE Joining ILE - ILE Joining ILE - LYS Joining LYS - CYX Joining CYX - LEU Joining LEU - ARG Joining ARG - ASN Joining ASN - LYS Joining LYS - ASP Joining ASP - PRO Joining PRO - GLN Joining GLN - GLU Joining GLU - ILE Joining ILE - LEU Joining LEU - LEU Joining LEU - ASN Joining ASN - GLU Joining GLU - ALA Joining ALA - PHE Joining PHE - VAL Joining VAL - VAL Joining VAL - PRO Joining PRO - TYR Joining TYR - GLY Joining GLY - THR Joining THR - PRO Joining PRO - LEU Joining LEU - SER Joining SER - VAL Joining VAL - ASN Joining ASN - PHE Joining PHE - GLY Joining GLY - PRO Joining PRO - THR Joining THR - VAL Joining VAL - ASP Joining ASP - GLY Joining GLY - ASP Joining ASP - PHE Joining PHE - LEU Joining LEU - THR Joining THR - ASP Joining ASP - MET Joining MET - PRO Joining PRO - ASP Joining ASP - ILE Joining ILE - LEU Joining LEU - LEU Joining LEU - GLU Joining GLU - LEU Joining LEU - GLY Joining GLY - GLN Joining GLN - PHE Joining PHE - LYS Joining LYS - LYS Joining LYS - THR Joining THR - GLN Joining GLN - ILE Joining ILE - LEU Joining LEU - VAL Joining VAL - GLY Joining GLY - VAL Joining VAL - ASN Joining ASN - LYS Joining LYS - ASP Joining ASP - GLU Joining GLU - GLY Joining GLY - THR Joining THR - ALA Joining ALA - PHE Joining PHE - LEU Joining LEU - VAL Joining VAL - TYR Joining TYR - GLY Joining GLY - ALA Joining ALA - PRO Joining PRO - GLY Joining GLY - PHE Joining PHE - SER Joining SER - LYS Joining LYS - ASP Joining ASP - ASN Joining ASN - ASN Joining ASN - SER Joining SER - ILE Joining ILE - ILE Joining ILE - THR Joining THR - ARG Joining ARG - LYS Joining LYS - GLU Joining GLU - PHE Joining PHE - GLN Joining GLN - GLU Joining GLU - GLY Joining GLY - LEU Joining LEU - LYS Joining LYS - ILE Joining ILE - PHE Joining PHE - PHE Joining PHE - PRO Joining PRO - GLY Joining GLY - VAL Joining VAL - SER Joining SER - GLU Joining GLU - PHE Joining PHE - GLY Joining GLY - LYS Joining LYS - GLU Joining GLU - SER Joining SER - ILE Joining ILE - LEU Joining LEU - PHE Joining PHE - HID Joining HID - TYR Joining TYR - THR Joining THR - ASP Joining ASP - TRP Joining TRP - VAL Joining VAL - ASP Joining ASP - ASP Joining ASP - GLN Joining GLN - ARG Joining ARG - PRO Joining PRO - GLU Joining GLU - ASN Joining ASN - TYR Joining TYR - ARG Joining ARG - GLU Joining GLU - ALA Joining ALA - LEU Joining LEU - GLY Joining GLY - ASP Joining ASP - VAL Joining VAL - VAL Joining VAL - GLY Joining GLY - ASP Joining ASP - TYR Joining TYR - ASN Joining ASN - PHE Joining PHE - ILE Joining ILE - CYX Joining CYX - PRO Joining PRO - ALA Joining ALA - LEU Joining LEU - GLU Joining GLU - PHE Joining PHE - THR Joining THR - LYS Joining LYS - LYS Joining LYS - PHE Joining PHE - SER Joining SER - GLU Joining GLU - TRP Joining TRP - GLY Joining GLY - ASN Joining ASN - ASN Joining ASN - ALA Joining ALA - PHE Joining PHE - PHE Joining PHE - TYR Joining TYR - TYR Joining TYR - PHE Joining PHE - GLU Joining GLU - HIE Joining HIE - ARG Joining ARG - SER Joining SER - SER Joining SER - LYS Joining LYS - LEU Joining LEU - PRO Joining PRO - TRP Joining TRP - PRO Joining PRO - GLU Joining GLU - TRP Joining TRP - MET Joining MET - GLY Joining GLY - VAL Joining VAL - MET Joining MET - HID Joining HID - GLY Joining GLY - TYR Joining TYR - GLU Joining GLU - ILE Joining ILE - GLU Joining GLU - PHE Joining PHE - VAL Joining VAL - PHE Joining PHE - GLY Joining GLY - LEU Joining LEU - PRO Joining PRO - LEU Joining LEU - GLU Joining GLU - ARG Joining ARG - ARG Joining ARG - ASP Joining ASP - GLN Joining GLN - TYR Joining TYR - THR Joining THR - LYS Joining LYS - ALA Joining ALA - GLU Joining GLU - GLU Joining GLU - ILE Joining ILE - LEU Joining LEU - SER Joining SER - ARG Joining ARG - SER Joining SER - ILE Joining ILE - VAL Joining VAL - LYS Joining LYS - ARG Joining ARG - TRP Joining TRP - ALA Joining ALA - ASN Joining ASN - PHE Joining PHE - ALA Joining ALA - LYS Joining LYS - TYR Joining TYR - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - GLN Joining GLN - GLU Joining GLU - THR Joining THR - GLN Joining GLN - ASN Joining ASN - GLN Joining GLN - SER Joining SER - THR Joining THR - SER Joining SER - TRP Joining TRP - PRO Joining PRO - VAL Joining VAL - PHE Joining PHE - LYS Joining LYS - SER Joining SER - THR Joining THR - GLU Joining GLU - GLN Joining GLN - LYS Joining LYS - TYR Joining TYR - LEU Joining LEU - THR Joining THR - LEU Joining LEU - ASN Joining ASN - THR Joining THR - GLU Joining GLU - SER Joining SER - THR Joining THR - ARG Joining ARG - ILE Joining ILE - MET Joining MET - THR Joining THR - LYS Joining LYS - LEU Joining LEU - ARG Joining ARG - ALA Joining ALA - GLN Joining GLN - GLN Joining GLN - CYX Joining CYX - ARG Joining ARG - PHE Joining PHE - TRP Joining TRP - THR Joining THR - SER Joining SER - PHE Joining PHE - PHE Joining PHE - PRO Joining PRO - LYS Joining LYS - CVAL total atoms in file: 8302 Leap added 2 missing atoms according to residue templates: 2 H / lone pairs > check b Checking 'b'.... WARNING: The unperturbed charge of the unit: 3.000000 is not zero. Warning: Close contact of 1.632349 angstroms between .R.A and .R.A

Warning: Close contact of 2.045249 angstroms between .R.A and .R.A Warning: Close contact of 1.694060 angstroms between .R.A and .R.A Warning: Close contact of 2.035602 angstroms between .R.A and .R.A Warning: Close contact of 1.123524 angstroms between .R.A and .R.A Warning: Close contact of 0.975419 angstroms between .R.A and .R.A Warning: Close contact of 1.500125 angstroms between .R.A and .R.A Warning: Close contact of 1.429377 angstroms between .R.A and .R.A Warning: Close contact of 2.111274 angstroms between .R.A and .R.A Warning: Close contact of 0.583506 angstroms between .R.A and .R.A Warning: Close contact of 1.146796 angstroms between .R.A and .R.A Warning: Close contact of 1.479250 angstroms between .R.A and .R.A Warning: Close contact of 0.609546 angstroms between .R.A and .R.A Warning: Close contact of 2.095706 angstroms between .R.A and .R.A Warning: Close contact of 0.195774 angstroms between .R.A and .R.A Warning: Close contact of 1.619421 angstroms between .R.A and .R.A Warning: Close contact of 1.736565 angstroms between .R.A and .R.A Warning: Close contact of 1.114404 angstroms between .R.A and .R.A Warning: Close contact of 1.488134 angstroms between .R.A and .R.A Warning: Close contact of 0.717930 angstroms between .R.A and .R.A Warning: Close contact of 1.336026 angstroms between .R.A and .R.A Warning: Close contact of 2.065456 angstroms between .R.A and .R.A Warning: Close contact of 2.170185 angstroms between .R.A and .R.A Warning: Close contact of 0.511331 angstroms between .R.A and .R.A Checking parameters for unit 'b'. Checking for bond parameters. Checking for angle parameters. check: Warnings: 25 Unit is OK. > > solvateOct b TIP3PBOX 8 Scaling up box by a factor of 1.139736 to meet diagonal cut criterion Solute vdw bounding box: 55.439 78.862 77.114 Total bounding box for atom centers: 97.098 97.098 97.098 (box expansion for 'iso' is 34.2%) Solvent unit box: 18.774 18.774 18.774 The number of boxes: x= 6 y= 6 z= 6 Adding box at: x=0 y=0 z=0 Center of solvent box is: 46.935873, 46.935873, 46.935873 Adding box at: x=0 y=0 z=1 Center of solvent box is: 46.935873, 46.935873, 28.161524 Adding box at: x=0 y=0 z=2 Center of solvent box is: 46.935873, 46.935873, 9.387175 Adding box at: x=0 y=0 z=3 Center of solvent box is: 46.935873, 46.935873, -9.387175 Adding box at: x=0 y=0 z=4 Center of solvent box is: 46.935873, 46.935873, -28.161524 Adding box at: x=0 y=0 z=5 Center of solvent box is: 46.935873, 46.935873, -46.935873 Adding box at: x=0 y=1 z=0 Center of solvent box is: 46.935873, 28.161524, 46.935873 Adding box at: x=0 y=1 z=1 Center of solvent box is: 46.935873, 28.161524, 28.161524 Adding box at: x=0 y=1 z=2 Center of solvent box is: 46.935873, 28.161524, 9.387175 Adding box at: x=0 y=1 z=3 Center of solvent box is: 46.935873, 28.161524, -9.387175 Adding box at: x=0 y=1 z=4 Center of solvent box is: 46.935873, 28.161524, -28.161524 Adding box at: x=0 y=1 z=5 Center of solvent box is: 46.935873, 28.161524, -46.935873 Adding box at: x=0 y=2 z=0 Center of solvent box is: 46.935873, 9.387175, 46.935873 Adding box at: x=0 y=2 z=1 Center of solvent box is: 46.935873, 9.387175, 28.161524 Adding box at: x=0 y=2 z=2 Center of solvent box is: 46.935873, 9.387175, 9.387175 Adding box at: x=0 y=2 z=3 Center of solvent box is: 46.935873, 9.387175, -9.387175 Adding box at: x=0 y=2 z=4 Center of solvent box is: 46.935873, 9.387175, -28.161524 Adding box at: x=0 y=2 z=5 Center of solvent box is: 46.935873, 9.387175, -46.935873 Adding box at: x=0 y=3 z=0 Center of solvent box is: 46.935873, -9.387175, 46.935873 Adding box at: x=0 y=3 z=1 Center of solvent box is: 46.935873, -9.387175, 28.161524 Adding box at: x=0 y=3 z=2 Center of solvent box is: 46.935873, -9.387175, 9.387175 Adding box at: x=0 y=3 z=3 Center of solvent box is: 46.935873, -9.387175, -9.387175 Adding box at: x=0 y=3 z=4 Center of solvent box is: 46.935873, -9.387175, -28.161524 Adding box at: x=0 y=3 z=5 Center of solvent box is: 46.935873, -9.387175, -46.935873 Adding box at: x=0 y=4 z=0 Center of solvent box is: 46.935873, -28.161524, 46.935873 Adding box at: x=0 y=4 z=1 Center of solvent box is: 46.935873, -28.161524, 28.161524 Adding box at: x=0 y=4 z=2 Center of solvent box is: 46.935873, -28.161524, 9.387175 Adding box at: x=0 y=4 z=3 Center of solvent box is: 46.935873, -28.161524, -9.387175 Adding box at: x=0 y=4 z=4 Center of solvent box is: 46.935873, -28.161524, -28.161524 Adding box at: x=0 y=4 z=5 Center of solvent box is: 46.935873, -28.161524, -46.935873 Adding box at: x=0 y=5 z=0 Center of solvent box is: 46.935873, -46.935873, 46.935873 Adding box at: x=0 y=5 z=1 Center of solvent box is: 46.935873, -46.935873, 28.161524 Adding box at: x=0 y=5 z=2 Center of solvent box is: 46.935873, -46.935873, 9.387175 Adding box at: x=0 y=5 z=3 Center of solvent box is: 46.935873, -46.935873, -9.387175 Adding box at: x=0 y=5 z=4 Center of solvent box is: 46.935873, -46.935873, -28.161524 Adding box at: x=0 y=5 z=5 Center of solvent box is: 46.935873, -46.935873, -46.935873 Adding box at: x=1 y=0 z=0 Center of solvent box is: 28.161524, 46.935873, 46.935873 Adding box at: x=1 y=0 z=1 Center of solvent box is: 28.161524, 46.935873, 28.161524 Adding box at: x=1 y=0 z=2 Center of solvent box is: 28.161524, 46.935873, 9.387175 Adding box at: x=1 y=0 z=3 Center of solvent box is: 28.161524, 46.935873, -9.387175 Adding box at: x=1 y=0 z=4 Center of solvent box is: 28.161524, 46.935873, -28.161524 Adding box at: x=1 y=0 z=5 Center of solvent box is: 28.161524, 46.935873, -46.935873 Adding box at: x=1 y=1 z=0 Center of solvent box is: 28.161524, 28.161524, 46.935873 Adding box at: x=1 y=1 z=1 Center of solvent box is: 28.161524, 28.161524, 28.161524 Adding box at: x=1 y=1 z=2 Center of solvent box is: 28.161524, 28.161524, 9.387175 Adding box at: x=1 y=1 z=3 Center of solvent box is: 28.161524, 28.161524, -9.387175 Adding box at: x=1 y=1 z=4 Center of solvent box is: 28.161524, 28.161524, -28.161524 Adding box at: x=1 y=1 z=5 Center of solvent box is: 28.161524, 28.161524, -46.935873 Adding box at: x=1 y=2 z=0 Center of solvent box is: 28.161524, 9.387175, 46.935873 Adding box at: x=1 y=2 z=1 Center of solvent box is: 28.161524, 9.387175, 28.161524 Adding box at: x=1 y=2 z=2 Center of solvent box is: 28.161524, 9.387175, 9.387175 Adding box at: x=1 y=2 z=3 Center of solvent box is: 28.161524, 9.387175, -9.387175 Adding box at: x=1 y=2 z=4 Center of solvent box is: 28.161524, 9.387175, -28.161524 Adding box at: x=1 y=2 z=5 Center of solvent box is: 28.161524, 9.387175, -46.935873 Adding box at: x=1 y=3 z=0 Center of solvent box is: 28.161524, -9.387175, 46.935873 Adding box at: x=1 y=3 z=1 Center of solvent box is: 28.161524, -9.387175, 28.161524 Adding box at: x=1 y=3 z=2 Center of solvent box is: 28.161524, -9.387175, 9.387175 Adding box at: x=1 y=3 z=3 Center of solvent box is: 28.161524, -9.387175, -9.387175 Adding box at: x=1 y=3 z=4 Center of solvent box is: 28.161524, -9.387175, -28.161524 Adding box at: x=1 y=3 z=5 Center of solvent box is: 28.161524, -9.387175, -46.935873 Adding box at: x=1 y=4 z=0 Center of solvent box is: 28.161524, -28.161524, 46.935873 Adding box at: x=1 y=4 z=1 Center of solvent box is: 28.161524, -28.161524, 28.161524 Adding box at: x=1 y=4 z=2 Center of solvent box is: 28.161524, -28.161524, 9.387175 Adding box at: x=1 y=4 z=3 Center of solvent box is: 28.161524, -28.161524, -9.387175 Adding box at: x=1 y=4 z=4 Center of solvent box is: 28.161524, -28.161524, -28.161524 Adding box at: x=1 y=4 z=5 Center of solvent box is: 28.161524, -28.161524, -46.935873 Adding box at: x=1 y=5 z=0 Center of solvent box is: 28.161524, -46.935873, 46.935873 Adding box at: x=1 y=5 z=1 Center of solvent box is: 28.161524, -46.935873, 28.161524 Adding box at: x=1 y=5 z=2 Center of solvent box is: 28.161524, -46.935873, 9.387175 Adding box at: x=1 y=5 z=3 Center of solvent box is: 28.161524, -46.935873, -9.387175 Adding box at: x=1 y=5 z=4 Center of solvent box is: 28.161524, -46.935873, -28.161524 Adding box at: x=1 y=5 z=5 Center of solvent box is: 28.161524, -46.935873, -46.935873 Adding box at: x=2 y=0 z=0 Center of solvent box is: 9.387175, 46.935873, 46.935873 Adding box at: x=2 y=0 z=1 Center of solvent box is: 9.387175, 46.935873, 28.161524 Adding box at: x=2 y=0 z=2 Center of solvent box is: 9.387175, 46.935873, 9.387175 Adding box at: x=2 y=0 z=3 Center of solvent box is: 9.387175, 46.935873, -9.387175 Adding box at: x=2 y=0 z=4 Center of solvent box is: 9.387175, 46.935873, -28.161524 Adding box at: x=2 y=0 z=5 Center of solvent box is: 9.387175, 46.935873, -46.935873 Adding box at: x=2 y=1 z=0 Center of solvent box is: 9.387175, 28.161524, 46.935873 Adding box at: x=2 y=1 z=1 Center of solvent box is: 9.387175, 28.161524, 28.161524 Adding box at: x=2 y=1 z=2 Center of solvent box is: 9.387175, 28.161524, 9.387175 Adding box at: x=2 y=1 z=3 Center of solvent box is: 9.387175, 28.161524, -9.387175 Adding box at: x=2 y=1 z=4 Center of solvent box is: 9.387175, 28.161524, -28.161524 Adding box at: x=2 y=1 z=5 Center of solvent box is: 9.387175, 28.161524, -46.935873 Adding box at: x=2 y=2 z=0 Center of solvent box is: 9.387175, 9.387175, 46.935873 Adding box at: x=2 y=2 z=1 Center of solvent box is: 9.387175, 9.387175, 28.161524 Adding box at: x=2 y=2 z=2 Center of solvent box is: 9.387175, 9.387175, 9.387175 Adding box at: x=2 y=2 z=3 Center of solvent box is: 9.387175, 9.387175, -9.387175 Adding box at: x=2 y=2 z=4 Center of solvent box is: 9.387175, 9.387175, -28.161524 Adding box at: x=2 y=2 z=5 Center of solvent box is: 9.387175, 9.387175, -46.935873 Adding box at: x=2 y=3 z=0 Center of solvent box is: 9.387175, -9.387175, 46.935873 Adding box at: x=2 y=3 z=1 Center of solvent box is: 9.387175, -9.387175, 28.161524 Adding box at: x=2 y=3 z=2 Center of solvent box is: 9.387175, -9.387175, 9.387175 Adding box at: x=2 y=3 z=3 Center of solvent box is: 9.387175, -9.387175, -9.387175 Adding box at: x=2 y=3 z=4 Center of solvent box is: 9.387175, -9.387175, -28.161524 Adding box at: x=2 y=3 z=5 Center of solvent box is: 9.387175, -9.387175, -46.935873 Adding box at: x=2 y=4 z=0 Center of solvent box is: 9.387175, -28.161524, 46.935873 Adding box at: x=2 y=4 z=1 Center of solvent box is: 9.387175, -28.161524, 28.161524 Adding box at: x=2 y=4 z=2 Center of solvent box is: 9.387175, -28.161524, 9.387175 Adding box at: x=2 y=4 z=3 Center of solvent box is: 9.387175, -28.161524, -9.387175 Adding box at: x=2 y=4 z=4 Center of solvent box is: 9.387175, -28.161524, -28.161524 Adding box at: x=2 y=4 z=5 Center of solvent box is: 9.387175, -28.161524, -46.935873 Adding box at: x=2 y=5 z=0 Center of solvent box is: 9.387175, -46.935873, 46.935873 Adding box at: x=2 y=5 z=1 Center of solvent box is: 9.387175, -46.935873, 28.161524 Adding box at: x=2 y=5 z=2 Center of solvent box is: 9.387175, -46.935873, 9.387175 Adding box at: x=2 y=5 z=3 Center of solvent box is: 9.387175, -46.935873, -9.387175 Adding box at: x=2 y=5 z=4 Center of solvent box is: 9.387175, -46.935873, -28.161524 Adding box at: x=2 y=5 z=5 Center of solvent box is: 9.387175, -46.935873, -46.935873 Adding box at: x=3 y=0 z=0 Center of solvent box is: -9.387175, 46.935873, 46.935873 Adding box at: x=3 y=0 z=1 Center of solvent box is: -9.387175, 46.935873, 28.161524 Adding box at: x=3 y=0 z=2 Center of solvent box is: -9.387175, 46.935873, 9.387175 Adding box at: x=3 y=0 z=3 Center of solvent box is: -9.387175, 46.935873, -9.387175 Adding box at: x=3 y=0 z=4 Center of solvent box is: -9.387175, 46.935873, -28.161524 Adding box at: x=3 y=0 z=5 Center of solvent box is: -9.387175, 46.935873, -46.935873 Adding box at: x=3 y=1 z=0 Center of solvent box is: -9.387175, 28.161524, 46.935873 Adding box at: x=3 y=1 z=1 Center of solvent box is: -9.387175, 28.161524, 28.161524 Adding box at: x=3 y=1 z=2 Center of solvent box is: -9.387175, 28.161524, 9.387175 Adding box at: x=3 y=1 z=3 Center of solvent box is: -9.387175, 28.161524, -9.387175 Adding box at: x=3 y=1 z=4 Center of solvent box is: -9.387175, 28.161524, -28.161524 Adding box at: x=3 y=1 z=5 Center of solvent box is: -9.387175, 28.161524, -46.935873 Adding box at: x=3 y=2 z=0 Center of solvent box is: -9.387175, 9.387175, 46.935873 Adding box at: x=3 y=2 z=1 Center of solvent box is: -9.387175, 9.387175, 28.161524 Adding box at: x=3 y=2 z=2 Center of solvent box is: -9.387175, 9.387175, 9.387175 Adding box at: x=3 y=2 z=3 Center of solvent box is: -9.387175, 9.387175, -9.387175 Adding box at: x=3 y=2 z=4 Center of solvent box is: -9.387175, 9.387175, -28.161524 Adding box at: x=3 y=2 z=5 Center of solvent box is: -9.387175, 9.387175, -46.935873 Adding box at: x=3 y=3 z=0 Center of solvent box is: -9.387175, -9.387175, 46.935873 Adding box at: x=3 y=3 z=1 Center of solvent box is: -9.387175, -9.387175, 28.161524 Adding box at: x=3 y=3 z=2 Center of solvent box is: -9.387175, -9.387175, 9.387175 Adding box at: x=3 y=3 z=3 Center of solvent box is: -9.387175, -9.387175, -9.387175 Adding box at: x=3 y=3 z=4 Center of solvent box is: -9.387175, -9.387175, -28.161524 Adding box at: x=3 y=3 z=5 Center of solvent box is: -9.387175, -9.387175, -46.935873 Adding box at: x=3 y=4 z=0 Center of solvent box is: -9.387175, -28.161524, 46.935873 Adding box at: x=3 y=4 z=1 Center of solvent box is: -9.387175, -28.161524, 28.161524 Adding box at: x=3 y=4 z=2 Center of solvent box is: -9.387175, -28.161524, 9.387175 Adding box at: x=3 y=4 z=3 Center of solvent box is: -9.387175, -28.161524, -9.387175 Adding box at: x=3 y=4 z=4 Center of solvent box is: -9.387175, -28.161524, -28.161524 Adding box at: x=3 y=4 z=5 Center of solvent box is: -9.387175, -28.161524, -46.935873 Adding box at: x=3 y=5 z=0 Center of solvent box is: -9.387175, -46.935873, 46.935873 Adding box at: x=3 y=5 z=1 Center of solvent box is: -9.387175, -46.935873, 28.161524 Adding box at: x=3 y=5 z=2 Center of solvent box is: -9.387175, -46.935873, 9.387175 Adding box at: x=3 y=5 z=3 Center of solvent box is: -9.387175, -46.935873, -9.387175 Adding box at: x=3 y=5 z=4 Center of solvent box is: -9.387175, -46.935873, -28.161524 Adding box at: x=3 y=5 z=5 Center of solvent box is: -9.387175, -46.935873, -46.935873 Adding box at: x=4 y=0 z=0 Center of solvent box is: -28.161524, 46.935873, 46.935873 Adding box at: x=4 y=0 z=1 Center of solvent box is: -28.161524, 46.935873, 28.161524 Adding box at: x=4 y=0 z=2 Center of solvent box is: -28.161524, 46.935873, 9.387175 Adding box at: x=4 y=0 z=3 Center of solvent box is: -28.161524, 46.935873, -9.387175 Adding box at: x=4 y=0 z=4 Center of solvent box is: -28.161524, 46.935873, -28.161524 Adding box at: x=4 y=0 z=5 Center of solvent box is: -28.161524, 46.935873, -46.935873 Adding box at: x=4 y=1 z=0 Center of solvent box is: -28.161524, 28.161524, 46.935873 Adding box at: x=4 y=1 z=1 Center of solvent box is: -28.161524, 28.161524, 28.161524 Adding box at: x=4 y=1 z=2 Center of solvent box is: -28.161524, 28.161524, 9.387175 Adding box at: x=4 y=1 z=3 Center of solvent box is: -28.161524, 28.161524, -9.387175 Adding box at: x=4 y=1 z=4 Center of solvent box is: -28.161524, 28.161524, -28.161524 Adding box at: x=4 y=1 z=5 Center of solvent box is: -28.161524, 28.161524, -46.935873 Adding box at: x=4 y=2 z=0 Center of solvent box is: -28.161524, 9.387175, 46.935873 Adding box at: x=4 y=2 z=1 Center of solvent box is: -28.161524, 9.387175, 28.161524 Adding box at: x=4 y=2 z=2 Center of solvent box is: -28.161524, 9.387175, 9.387175 Adding box at: x=4 y=2 z=3 Center of solvent box is: -28.161524, 9.387175, -9.387175 Adding box at: x=4 y=2 z=4 Center of solvent box is: -28.161524, 9.387175, -28.161524 Adding box at: x=4 y=2 z=5 Center of solvent box is: -28.161524, 9.387175, -46.935873 Adding box at: x=4 y=3 z=0 Center of solvent box is: -28.161524, -9.387175, 46.935873 Adding box at: x=4 y=3 z=1 Center of solvent box is: -28.161524, -9.387175, 28.161524 Adding box at: x=4 y=3 z=2 Center of solvent box is: -28.161524, -9.387175, 9.387175 Adding box at: x=4 y=3 z=3 Center of solvent box is: -28.161524, -9.387175, -9.387175 Adding box at: x=4 y=3 z=4 Center of solvent box is: -28.161524, -9.387175, -28.161524 Adding box at: x=4 y=3 z=5 Center of solvent box is: -28.161524, -9.387175, -46.935873 Adding box at: x=4 y=4 z=0 Center of solvent box is: -28.161524, -28.161524, 46.935873 Adding box at: x=4 y=4 z=1 Center of solvent box is: -28.161524, -28.161524, 28.161524 Adding box at: x=4 y=4 z=2 Center of solvent box is: -28.161524, -28.161524, 9.387175 Adding box at: x=4 y=4 z=3 Center of solvent box is: -28.161524, -28.161524, -9.387175 Adding box at: x=4 y=4 z=4 Center of solvent box is: -28.161524, -28.161524, -28.161524 Adding box at: x=4 y=4 z=5 Center of solvent box is: -28.161524, -28.161524, -46.935873 Adding box at: x=4 y=5 z=0 Center of solvent box is: -28.161524, -46.935873, 46.935873 Adding box at: x=4 y=5 z=1 Center of solvent box is: -28.161524, -46.935873, 28.161524 Adding box at: x=4 y=5 z=2 Center of solvent box is: -28.161524, -46.935873, 9.387175 Adding box at: x=4 y=5 z=3 Center of solvent box is: -28.161524, -46.935873, -9.387175 Adding box at: x=4 y=5 z=4 Center of solvent box is: -28.161524, -46.935873, -28.161524 Adding box at: x=4 y=5 z=5 Center of solvent box is: -28.161524, -46.935873, -46.935873 Adding box at: x=5 y=0 z=0 Center of solvent box is: -46.935873, 46.935873, 46.935873 Adding box at: x=5 y=0 z=1 Center of solvent box is: -46.935873, 46.935873, 28.161524 Adding box at: x=5 y=0 z=2 Center of solvent box is: -46.935873, 46.935873, 9.387175 Adding box at: x=5 y=0 z=3 Center of solvent box is: -46.935873, 46.935873, -9.387175 Adding box at: x=5 y=0 z=4 Center of solvent box is: -46.935873, 46.935873, -28.161524 Adding box at: x=5 y=0 z=5 Center of solvent box is: -46.935873, 46.935873, -46.935873 Adding box at: x=5 y=1 z=0 Center of solvent box is: -46.935873, 28.161524, 46.935873 Adding box at: x=5 y=1 z=1 Center of solvent box is: -46.935873, 28.161524, 28.161524 Adding box at: x=5 y=1 z=2 Center of solvent box is: -46.935873, 28.161524, 9.387175 Adding box at: x=5 y=1 z=3 Center of solvent box is: -46.935873, 28.161524, -9.387175 Adding box at: x=5 y=1 z=4 Center of solvent box is: -46.935873, 28.161524, -28.161524 Adding box at: x=5 y=1 z=5 Center of solvent box is: -46.935873, 28.161524, -46.935873 Adding box at: x=5 y=2 z=0 Center of solvent box is: -46.935873, 9.387175, 46.935873 Adding box at: x=5 y=2 z=1 Center of solvent box is: -46.935873, 9.387175, 28.161524 Adding box at: x=5 y=2 z=2 Center of solvent box is: -46.935873, 9.387175, 9.387175 Adding box at: x=5 y=2 z=3 Center of solvent box is: -46.935873, 9.387175, -9.387175 Adding box at: x=5 y=2 z=4 Center of solvent box is: -46.935873, 9.387175, -28.161524 Adding box at: x=5 y=2 z=5 Center of solvent box is: -46.935873, 9.387175, -46.935873 Adding box at: x=5 y=3 z=0 Center of solvent box is: -46.935873, -9.387175, 46.935873 Adding box at: x=5 y=3 z=1 Center of solvent box is: -46.935873, -9.387175, 28.161524 Adding box at: x=5 y=3 z=2 Center of solvent box is: -46.935873, -9.387175, 9.387175 Adding box at: x=5 y=3 z=3 Center of solvent box is: -46.935873, -9.387175, -9.387175 Adding box at: x=5 y=3 z=4 Center of solvent box is: -46.935873, -9.387175, -28.161524 Adding box at: x=5 y=3 z=5 Center of solvent box is: -46.935873, -9.387175, -46.935873 Adding box at: x=5 y=4 z=0 Center of solvent box is: -46.935873, -28.161524, 46.935873 Adding box at: x=5 y=4 z=1 Center of solvent box is: -46.935873, -28.161524, 28.161524 Adding box at: x=5 y=4 z=2 Center of solvent box is: -46.935873, -28.161524, 9.387175 Adding box at: x=5 y=4 z=3 Center of solvent box is: -46.935873, -28.161524, -9.387175 Adding box at: x=5 y=4 z=4 Center of solvent box is: -46.935873, -28.161524, -28.161524 Adding box at: x=5 y=4 z=5 Center of solvent box is: -46.935873, -28.161524, -46.935873 Adding box at: x=5 y=5 z=0 Center of solvent box is: -46.935873, -46.935873, 46.935873 Adding box at: x=5 y=5 z=1 Center of solvent box is: -46.935873, -46.935873, 28.161524 Adding box at: x=5 y=5 z=2 Center of solvent box is: -46.935873, -46.935873, 9.387175 Adding box at: x=5 y=5 z=3 Center of solvent box is: -46.935873, -46.935873, -9.387175 Adding box at: x=5 y=5 z=4 Center of solvent box is: -46.935873, -46.935873, -28.161524 Adding box at: x=5 y=5 z=5 Center of solvent box is: -46.935873, -46.935873, -46.935873 Volume: 472003.682 A^3 (oct) Total mass 255900.486 amu, Density 0.900 g/cc Added 10912 residues. > savepdb b test.pdb Writing pdb file: test.pdb Converting N-terminal residue name to PDB format: NILE -> ILE Converting C-terminal residue name to PDB format: CVAL -> VAL > saveamberparm b test.prmtop test.inpcrd Checking Unit. WARNING: The unperturbed charge of the unit: 3.000000 is not zero. -- ignoring the warning. Building topology. Building atom parameters. Building bond parameters. Building angle parameters. Building proper torsion parameters. Building improper torsion parameters. ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 total 1753 improper torsions applied Building H-Bond parameters. Not Marking per-residue atom chain types. Marking per-residue atom chain types. (Residues lacking connect0/connect1 - these don't have chain types marked: res total affected CVAL 1 NILE 1 WAT 10913 ) (no restraints) > > quit Quit log started: Mon Apr 11 15:43:15 2011 Log file: ./leap.log >>> # >>> # ----- leaprc for loading the general Amber Force field. >>> # This file is mostly for use with Antechamber >>> # >>> # load atom type hybridizations >>> # >>> addAtomTypes { >>> { "h1" "H" "sp3" } >>> { "h2" "H" "sp3" } >>> { "h3" "H" "sp3" } >>> { "h4" "H" "sp3" } >>> { "h5" "H" "sp3" } >>> { "ha" "H" "sp3" } >>> { "hc" "H" "sp3" } >>> { "hn" "H" "sp3" } >>> { "ho" "H" "sp3" } >>> { "hp" "H" "sp3" } >>> { "hs" "H" "sp3" } >>> { "hw" "H" "sp3" } >>> { "hx" "H" "sp3" } >>> { "o" "O" "sp2" } >>> { "o2" "O" "sp2" } >>> { "oh" "O" "sp3" } >>> { "os" "O" "sp3" } >>> { "ow" "O" "sp3" } >>> { "c" "C" "sp2" } >>> { "c1" "C" "sp2" } >>> { "c2" "C" "sp2" } >>> { "c3" "C" "sp3" } >>> { "ca" "C" "sp2" } >>> { "cc" "C" "sp2" } >>> { "cd" "C" "sp2" } >>> { "ce" "C" "sp2" } >>> { "cf" "C" "sp2" } >>> { "cg" "C" "sp2" } >>> { "ch" "C" "sp2" } >>> { "cp" "C" "sp2" } >>> { "cq" "C" "sp2" } >>> { "cu" "C" "sp2" } >>> { "cv" "C" "sp2" } >>> { "cx" "C" "sp2" } >>> { "cy" "C" "sp2" } >>> { "n" "N" "sp2" } >>> { "n1" "N" "sp2" } >>> { "n2" "N" "sp2" } >>> { "n3" "N" "sp3" } >>> { "n4" "N" "sp3" } >>> { "na" "N" "sp2" } >>> { "nb" "N" "sp2" } >>> { "nc" "N" "sp2" } >>> { "nd" "N" "sp2" } >>> { "ne" "N" "sp2" } >>> { "nf" "N" "sp2" } >>> { "nh" "N" "sp2" } >>> { "no" "N" "sp2" } >>> { "s" "S" "sp2" } >>> { "s2" "S" "sp2" } >>> { "s3" "S" "sp3" } >>> { "s4" "S" "sp3" } >>> { "s6" "S" "sp3" } >>> { "sh" "S" "sp3" } >>> { "ss" "S" "sp3" } >>> { "sx" "S" "sp3" } >>> { "sy" "S" "sp3" } >>> { "p2" "P" "sp2" } >>> { "p3" "P" "sp3" } >>> { "p4" "P" "sp3" } >>> { "p5" "P" "sp3" } >>> { "pb" "P" "sp3" } >>> { "pd" "P" "sp3" } >>> { "px" "P" "sp3" } >>> { "py" "P" "sp3" } >>> { "f" "F" "sp3" } >>> { "cl" "Cl" "sp3" } >>> { "br" "Br" "sp3" } >>> { "i" "I" "sp3" } >>> } >>> # >>> # Load the general force field parameter set. >>> # >>> gaff = loadamberparams gaff.dat Loading parameters: /usr/local/amber/amber10/dat/leap/parm/gaff.dat Reading title: AMBER General Force Field for organic mol., add. info. at the end (June, 2003) >> >> source /usr/local/amber/amber10/dat/leap/cmd/leaprc.ff03 ----- Source: /usr/local/amber/amber10/dat/leap/cmd/leaprc.ff03 ----- Source of /usr/local/amber/amber10/dat/leap/cmd/leaprc.ff03 done >>> logFile leap.log log started: Mon Apr 11 15:43:15 2011 Log file: ./leap.log >>> # >>> # ----- leaprc for loading the ff03 (Duan et al.) force field >>> # >>> # load atom type hybridizations >>> # >>> addAtomTypes { >>> { "H" "H" "sp3" } >>> { "HO" "H" "sp3" } >>> { "HS" "H" "sp3" } >>> { "H1" "H" "sp3" } >>> { "H2" "H" "sp3" } >>> { "H3" "H" "sp3" } >>> { "H4" "H" "sp3" } >>> { "H5" "H" "sp3" } >>> { "HW" "H" "sp3" } >>> { "HC" "H" "sp3" } >>> { "HA" "H" "sp3" } >>> { "HP" "H" "sp3" } >>> { "OH" "O" "sp3" } >>> { "OS" "O" "sp3" } >>> { "O" "O" "sp2" } >>> { "O2" "O" "sp2" } >>> { "OW" "O" "sp3" } >>> { "CT" "C" "sp3" } >>> { "CH" "C" "sp3" } >>> { "C2" "C" "sp3" } >>> { "C3" "C" "sp3" } >>> { "C" "C" "sp2" } >>> { "C*" "C" "sp2" } >>> { "CA" "C" "sp2" } >>> { "CB" "C" "sp2" } >>> { "CC" "C" "sp2" } >>> { "CN" "C" "sp2" } >>> { "CM" "C" "sp2" } >>> { "CK" "C" "sp2" } >>> { "CQ" "C" "sp2" } >>> { "CD" "C" "sp2" } >>> { "CE" "C" "sp2" } >>> { "CF" "C" "sp2" } >>> { "CG" "C" "sp2" } >>> { "CP" "C" "sp2" } >>> { "CI" "C" "sp2" } >>> { "CJ" "C" "sp2" } >>> { "CW" "C" "sp2" } >>> { "CV" "C" "sp2" } >>> { "CR" "C" "sp2" } >>> { "CA" "C" "sp2" } >>> { "CY" "C" "sp2" } >>> { "C0" "C" "sp2" } >>> { "MG" "Mg" "sp3" } >>> { "N" "N" "sp2" } >>> { "NA" "N" "sp2" } >>> { "N2" "N" "sp2" } >>> { "N*" "N" "sp2" } >>> { "NP" "N" "sp2" } >>> { "NQ" "N" "sp2" } >>> { "NB" "N" "sp2" } >>> { "NC" "N" "sp2" } >>> { "NT" "N" "sp3" } >>> { "N3" "N" "sp3" } >>> { "S" "S" "sp3" } >>> { "SH" "S" "sp3" } >>> { "P" "P" "sp3" } >>> { "LP" "" "sp3" } >>> { "F" "F" "sp3" } >>> { "CL" "Cl" "sp3" } >>> { "BR" "Br" "sp3" } >>> { "I" "I" "sp3" } >>> { "FE" "Fe" "sp3" } >>> # things should be there >>> { "IM" "Cl" "sp3" } >>> { "IP" "Na" "sp3" } >>> { "Li" "Li" "sp3" } >>> { "K" "K" "sp3" } >>> { "Rb" "Rb" "sp3" } >>> { "Cs" "Cs" "sp3" } >>> { "Zn" "Zn" "sp3" } >>> { "IB" "Na" "sp3" } >>> # "new" types >>> { "H0" "H" "sp3" } >>> >>> } >>> # >>> # Load the main parameter set. >>> # >>> parm99 = loadamberparams parm99.dat Loading parameters: /usr/local/amber/amber10/dat/leap/parm/parm99.dat Reading title: PARM99 for DNA,RNA,AA, organic molecules, TIP3P wat. Polariz.& LP incl.02/04/99 (UNKNOWN ATOM TYPE: HZ) (UNKNOWN ATOM TYPE: NY) (UNKNOWN ATOM TYPE: LP) >>> frcmod03 = loadamberparams frcmod.ff03 Loading parameters: /usr/local/amber/amber10/dat/leap/parm/frcmod.ff03 Reading force field modification type file (frcmod) Reading title: Duan et al ff03 phi psi torsions >>> >>> # >>> # Load water and ions >>> # >>> loadOff ions94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/ions94.lib Loading: CIO Loading: Cl- Loading: Cs+ Loading: IB Loading: K+ Loading: Li+ Loading: MG2 Loading: Na+ Loading: Rb+ >>> loadOff solvents.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/solvents.lib Loading: CHCL3BOX Loading: DC4 Loading: MEOHBOX Loading: NMABOX Loading: PL3 Loading: POL3BOX Loading: QSPCFWBOX Loading: SPC Loading: SPCBOX Loading: SPCFWBOX Loading: SPF Loading: SPG Loading: T4E Loading: TIP3PBOX Loading: TIP3PFBOX Loading: TIP4PBOX Loading: TIP4PEWBOX Loading: TP3 Loading: TP4 Loading: TP5 Loading: TPF >>> HOH = TP3 >>> WAT = TP3 >>> >>> # >>> # Load the existing 94 lib for nucleic acids and C- and N- terminal groups >>> # >>> # >>> # Load DNA/RNA libraries >>> # >>> loadOff all_nucleic94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_nucleic94.lib Loading: DA Loading: DA3 Loading: DA5 Loading: DAN Loading: DC Loading: DC3 Loading: DC5 Loading: DCN Loading: DG Loading: DG3 Loading: DG5 Loading: DGN Loading: DT Loading: DT3 Loading: DT5 Loading: DTN Loading: RA Loading: RA3 Loading: RA5 Loading: RAN Loading: RC Loading: RC3 Loading: RC5 Loading: RCN Loading: RG Loading: RG3 Loading: RG5 Loading: RGN Loading: RU Loading: RU3 Loading: RU5 Loading: RUN >>> # >>> # Load main chain and terminating >>> # amino acid libraries. >>> # >>> loadOff all_aminoct94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_aminoct94.lib Loading: CALA Loading: CARG Loading: CASN Loading: CASP Loading: CCYS Loading: CCYX Loading: CGLN Loading: CGLU Loading: CGLY Loading: CHID Loading: CHIE Loading: CHIP Loading: CILE Loading: CLEU Loading: CLYS Loading: CMET Loading: CPHE Loading: CPRO Loading: CSER Loading: CTHR Loading: CTRP Loading: CTYR Loading: CVAL Loading: NHE Loading: NME >>> loadOff all_aminont94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_aminont94.lib Loading: ACE Loading: NALA Loading: NARG Loading: NASN Loading: NASP Loading: NCYS Loading: NCYX Loading: NGLN Loading: NGLU Loading: NGLY Loading: NHID Loading: NHIE Loading: NHIP Loading: NILE Loading: NLEU Loading: NLYS Loading: NMET Loading: NPHE Loading: NPRO Loading: NSER Loading: NTHR Loading: NTRP Loading: NTYR Loading: NVAL >>> loadOff all_amino03.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_amino03.lib Loading: ACE Loading: ALA Loading: ARG Loading: ASH Loading: ASN Loading: ASP Loading: CYM Loading: CYS Loading: CYX Loading: GLH Loading: GLN Loading: GLU Loading: GLY Loading: HID Loading: HIE Loading: HIP Loading: ILE Loading: LEU Loading: LYN Loading: LYS Loading: MET Loading: NHE Loading: NME Loading: PHE Loading: PRO Loading: SER Loading: THR Loading: TRP Loading: TYR Loading: VAL >>> >>> # >>> # Define the PDB name map for the amino acids and DNA. >>> # >>> addPdbResMap { >>> { 0 "ALA" "NALA" } { 1 "ALA" "CALA" } >>> { 0 "ARG" "NARG" } { 1 "ARG" "CARG" } >>> { 0 "ASN" "NASN" } { 1 "ASN" "CASN" } >>> { 0 "ASP" "NASP" } { 1 "ASP" "CASP" } >>> { 0 "CYS" "NCYS" } { 1 "CYS" "CCYS" } >>> { 0 "CYX" "NCYX" } { 1 "CYX" "CCYX" } >>> { 0 "GLN" "NGLN" } { 1 "GLN" "CGLN" } >>> { 0 "GLU" "NGLU" } { 1 "GLU" "CGLU" } >>> { 0 "GLY" "NGLY" } { 1 "GLY" "CGLY" } >>> { 0 "HID" "NHID" } { 1 "HID" "CHID" } >>> { 0 "HIE" "NHIE" } { 1 "HIE" "CHIE" } >>> { 0 "HIP" "NHIP" } { 1 "HIP" "CHIP" } >>> { 0 "ILE" "NILE" } { 1 "ILE" "CILE" } >>> { 0 "LEU" "NLEU" } { 1 "LEU" "CLEU" } >>> { 0 "LYS" "NLYS" } { 1 "LYS" "CLYS" } >>> { 0 "MET" "NMET" } { 1 "MET" "CMET" } >>> { 0 "PHE" "NPHE" } { 1 "PHE" "CPHE" } >>> { 0 "PRO" "NPRO" } { 1 "PRO" "CPRO" } >>> { 0 "SER" "NSER" } { 1 "SER" "CSER" } >>> { 0 "THR" "NTHR" } { 1 "THR" "CTHR" } >>> { 0 "TRP" "NTRP" } { 1 "TRP" "CTRP" } >>> { 0 "TYR" "NTYR" } { 1 "TYR" "CTYR" } >>> { 0 "VAL" "NVAL" } { 1 "VAL" "CVAL" } >>> { 0 "HIS" "NHIS" } { 1 "HIS" "CHIS" } >>> { 0 "GUA" "DG5" } { 1 "GUA" "DG3" } { "GUA" "DG" } >>> { 0 "ADE" "DA5" } { 1 "ADE" "DA3" } { "ADE" "DA" } >>> { 0 "CYT" "DC5" } { 1 "CYT" "DC3" } { "CYT" "DC" } >>> { 0 "THY" "DT5" } { 1 "THY" "DT3" } { "THY" "DT" } >>> { 0 "G" "DG5" } { 1 "G" "DG3" } { "G" "DG" } { "GN" "DGN" } >>> { 0 "A" "DA5" } { 1 "A" "DA3" } { "A" "DA" } { "AN" "DAN" } >>> { 0 "C" "DC5" } { 1 "C" "DC3" } { "C" "DC" } { "CN" "DCN" } >>> { 0 "T" "DT5" } { 1 "T" "DT3" } { "T" "DT" } { "TN" "DTN" } >>> { 0 "C5" "DC5" } >>> { 0 "G5" "DG5" } >>> { 0 "A5" "DA5" } >>> { 0 "T5" "DT5" } >>> { 1 "C3" "DC3" } >>> { 1 "G3" "DG3" } >>> { 1 "A3" "DA3" } >>> { 1 "T3" "DT3" } >>> >>> } >>> >>> addPdbAtomMap { >>> { "O5*" "O5'" } >>> { "C5*" "C5'" } >>> { "C4*" "C4'" } >>> { "O4*" "O4'" } >>> { "C3*" "C3'" } >>> { "O3*" "O3'" } >>> { "C2*" "C2'" } >>> { "C1*" "C1'" } >>> { "C5M" "C7" } >>> { "H1*" "H1'" } >>> { "H2*1" "H2'1" } >>> { "H2*2" "H2'2" } >>> { "H3*" "H3'" } >>> { "H4*" "H4'" } >>> { "H5*1" "H5'1" } >>> { "H5*2" "H5'2" } >>> # old ff atom names -> new >>> { "O1'" "O4'" } >>> { "OA" "O1P" } >>> { "OB" "O2P" } >>> } >>> >>> >>> # >>> # assumed that most often proteins use HIE >>> # >>> NHIS = NHIE >>> HIS = HIE >>> CHIS = CHIE >> >> loadamberparams /nfs/01/osu6030/libs/CY3.frcmod Loading parameters: /nfs/01/osu6030/libs/CY3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/CY3.lib Loading library: /nfs/01/osu6030/libs/CY3.lib Loading: CY3 >> loadamberparams /nfs/01/osu6030/libs/LY3.frcmod Loading parameters: /nfs/01/osu6030/libs/LY3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/LY3.lib Loading library: /nfs/01/osu6030/libs/LY3.lib Loading: LY3 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK0.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK0.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK0.lib Loading library: /nfs/01/osu6030/libs/linkers/LK0.lib Loading: LK0 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK1.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK1.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK1.lib Loading library: /nfs/01/osu6030/libs/linkers/LK1.lib Loading: LK1 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK2.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK2.lib Loading library: /nfs/01/osu6030/libs/linkers/LK2.lib Loading: LK2 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK3.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK3.lib Loading library: /nfs/01/osu6030/libs/linkers/LK3.lib Loading: LK3 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK4.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK4.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK4.lib Loading library: /nfs/01/osu6030/libs/linkers/LK4.lib Loading: LK4 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK5.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK5.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK5.lib Loading library: /nfs/01/osu6030/libs/linkers/LK5.lib Loading: LK5 >> loadamberparams /nfs/01/osu6030/libs/linkers/PG1.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG1.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/PG1.lib Loading library: /nfs/01/osu6030/libs/linkers/PG1.lib Loading: PG1 >> loadamberparams /nfs/01/osu6030/libs/linkers/PG2.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/PG2.lib Loading library: /nfs/01/osu6030/libs/linkers/PG2.lib Loading: PG2 >> loadamberparams /nfs/01/osu6030/libs/linkers/PG3.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/PG3.lib Loading library: /nfs/01/osu6030/libs/linkers/PG3.lib Loading: PG3 >> loadamberparams /nfs/01/osu6030/libs/linkers/PG4.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG4.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/PG4.lib Loading library: /nfs/01/osu6030/libs/linkers/PG4.lib Loading: PG4 >> loadamberparams /nfs/01/osu6030/libs/linkers/PG5.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG5.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/PG5.lib Loading library: /nfs/01/osu6030/libs/linkers/PG5.lib Loading: PG5 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4S0.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S0.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4S0.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S0.lib Loading: 4S0 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4S1.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S1.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4S1.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S1.lib Loading: 4S1 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4S2.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4S2.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S2.lib Loading: 4S2 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4S3.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4S3.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S3.lib Loading: 4S3 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4O0.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4O0.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4O0.lib Loading library: /nfs/01/osu6030/libs/TAMs/4O0.lib Loading: 4O0 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4O1.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4O1.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4O1.lib Loading library: /nfs/01/osu6030/libs/TAMs/4O1.lib Loading: 4O1 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4O2.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4O2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4O2.lib Loading library: /nfs/01/osu6030/libs/TAMs/4O2.lib Loading: 4O2 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4O3.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4O3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4O3.lib Loading library: /nfs/01/osu6030/libs/TAMs/4O3.lib Loading: 4O3 >> loadamberparams /nfs/01/osu6030/libs/linkers/linktoCYS.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/linktoCYS.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadamberparams /nfs/01/osu6030/libs/linkers/linktoLYS.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/linktoLYS.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here > > > p = loadpdb test.pdb Loading PDB file: ./test.pdb Enter zPdbReadScan from call depth 0. Exit zPdbReadScan from call depth 0. Matching PDB residue names to LEaP variables. Mapped residue ILE, term: Terminal/beginning, seq. number: 0 to: NILE. (Residue 1: ILE, Nonterminal, was not found in name map.) (Residue 2: ILE, Nonterminal, was not found in name map.) (Residue 3: ALA, Nonterminal, was not found in name map.) (Residue 4: THR, Nonterminal, was not found in name map.) (Residue 5: LYS, Nonterminal, was not found in name map.) (Residue 6: ASN, Nonterminal, was not found in name map.) (Residue 7: GLY, Nonterminal, was not found in name map.) (Residue 8: LYS, Nonterminal, was not found in name map.) (Residue 9: VAL, Nonterminal, was not found in name map.) (Residue 10: ARG, Nonterminal, was not found in name map.) (Residue 11: GLY, Nonterminal, was not found in name map.) (Residue 12: MET, Nonterminal, was not found in name map.) (Residue 13: GLN, Nonterminal, was not found in name map.) (Residue 14: LEU, Nonterminal, was not found in name map.) (Residue 15: THR, Nonterminal, was not found in name map.) (Residue 16: VAL, Nonterminal, was not found in name map.) (Residue 17: PHE, Nonterminal, was not found in name map.) (Residue 18: GLY, Nonterminal, was not found in name map.) (Residue 19: GLY, Nonterminal, was not found in name map.) (Residue 20: THR, Nonterminal, was not found in name map.) (Residue 21: VAL, Nonterminal, was not found in name map.) (Residue 22: THR, Nonterminal, was not found in name map.) (Residue 23: ALA, Nonterminal, was not found in name map.) (Residue 24: PHE, Nonterminal, was not found in name map.) (Residue 25: LEU, Nonterminal, was not found in name map.) (Residue 26: GLY, Nonterminal, was not found in name map.) (Residue 27: ILE, Nonterminal, was not found in name map.) (Residue 28: PRO, Nonterminal, was not found in name map.) (Residue 29: TYR, Nonterminal, was not found in name map.) (Residue 30: ALA, Nonterminal, was not found in name map.) (Residue 31: GLN, Nonterminal, was not found in name map.) (Residue 32: PRO, Nonterminal, was not found in name map.) (Residue 33: PRO, Nonterminal, was not found in name map.) (Residue 34: LEU, Nonterminal, was not found in name map.) (Residue 35: GLY, Nonterminal, was not found in name map.) (Residue 36: ARG, Nonterminal, was not found in name map.) (Residue 37: LEU, Nonterminal, was not found in name map.) (Residue 38: ARG, Nonterminal, was not found in name map.) (Residue 39: PHE, Nonterminal, was not found in name map.) (Residue 40: LYS, Nonterminal, was not found in name map.) (Residue 41: LYS, Nonterminal, was not found in name map.) (Residue 42: PRO, Nonterminal, was not found in name map.) (Residue 43: GLN, Nonterminal, was not found in name map.) (Residue 44: SER, Nonterminal, was not found in name map.) (Residue 45: LEU, Nonterminal, was not found in name map.) (Residue 46: THR, Nonterminal, was not found in name map.) (Residue 47: LYS, Nonterminal, was not found in name map.) (Residue 48: TRP, Nonterminal, was not found in name map.) (Residue 49: SER, Nonterminal, was not found in name map.) (Residue 50: ASP, Nonterminal, was not found in name map.) (Residue 51: ILE, Nonterminal, was not found in name map.) (Residue 52: TRP, Nonterminal, was not found in name map.) (Residue 53: ASN, Nonterminal, was not found in name map.) (Residue 54: ALA, Nonterminal, was not found in name map.) (Residue 55: THR, Nonterminal, was not found in name map.) (Residue 56: LYS, Nonterminal, was not found in name map.) (Residue 57: TYR, Nonterminal, was not found in name map.) (Residue 58: ALA, Nonterminal, was not found in name map.) (Residue 59: ASN, Nonterminal, was not found in name map.) (Residue 60: SER, Nonterminal, was not found in name map.) (Residue 61: CYX, Nonterminal, was not found in name map.) (Residue 62: CY3, Nonterminal, was not found in name map.) (Residue 63: GLN, Nonterminal, was not found in name map.) (Residue 64: ASN, Nonterminal, was not found in name map.) (Residue 65: ILE, Nonterminal, was not found in name map.) (Residue 66: ASP, Nonterminal, was not found in name map.) (Residue 67: GLN, Nonterminal, was not found in name map.) (Residue 68: SER, Nonterminal, was not found in name map.) (Residue 69: PHE, Nonterminal, was not found in name map.) (Residue 70: PRO, Nonterminal, was not found in name map.) (Residue 71: GLY, Nonterminal, was not found in name map.) (Residue 72: PHE, Nonterminal, was not found in name map.) (Residue 73: HID, Nonterminal, was not found in name map.) (Residue 74: GLY, Nonterminal, was not found in name map.) (Residue 75: SER, Nonterminal, was not found in name map.) (Residue 76: GLU, Nonterminal, was not found in name map.) (Residue 77: MET, Nonterminal, was not found in name map.) (Residue 78: TRP, Nonterminal, was not found in name map.) (Residue 79: ASN, Nonterminal, was not found in name map.) (Residue 80: PRO, Nonterminal, was not found in name map.) (Residue 81: ASN, Nonterminal, was not found in name map.) (Residue 82: THR, Nonterminal, was not found in name map.) (Residue 83: ASP, Nonterminal, was not found in name map.) (Residue 84: LEU, Nonterminal, was not found in name map.) (Residue 85: SER, Nonterminal, was not found in name map.) (Residue 86: GLU, Nonterminal, was not found in name map.) (Residue 87: ASP, Nonterminal, was not found in name map.) (Residue 88: CYX, Nonterminal, was not found in name map.) (Residue 89: LEU, Nonterminal, was not found in name map.) (Residue 90: TYR, Nonterminal, was not found in name map.) (Residue 91: LEU, Nonterminal, was not found in name map.) (Residue 92: ASN, Nonterminal, was not found in name map.) (Residue 93: VAL, Nonterminal, was not found in name map.) (Residue 94: TRP, Nonterminal, was not found in name map.) (Residue 95: ILE, Nonterminal, was not found in name map.) (Residue 96: PRO, Nonterminal, was not found in name map.) (Residue 97: ALA, Nonterminal, was not found in name map.) (Residue 98: PRO, Nonterminal, was not found in name map.) (Residue 99: LYS, Nonterminal, was not found in name map.) (Residue 100: PRO, Nonterminal, was not found in name map.) (Residue 101: LYS, Nonterminal, was not found in name map.) (Residue 102: ASN, Nonterminal, was not found in name map.) (Residue 103: ALA, Nonterminal, was not found in name map.) (Residue 104: THR, Nonterminal, was not found in name map.) (Residue 105: VAL, Nonterminal, was not found in name map.) (Residue 106: LEU, Nonterminal, was not found in name map.) (Residue 107: ILE, Nonterminal, was not found in name map.) (Residue 108: TRP, Nonterminal, was not found in name map.) (Residue 109: ILE, Nonterminal, was not found in name map.) (Residue 110: TYR, Nonterminal, was not found in name map.) (Residue 111: GLY, Nonterminal, was not found in name map.) (Residue 112: GLY, Nonterminal, was not found in name map.) (Residue 113: GLY, Nonterminal, was not found in name map.) (Residue 114: PHE, Nonterminal, was not found in name map.) (Residue 115: GLN, Nonterminal, was not found in name map.) (Residue 116: THR, Nonterminal, was not found in name map.) (Residue 117: GLY, Nonterminal, was not found in name map.) (Residue 118: THR, Nonterminal, was not found in name map.) (Residue 119: SER, Nonterminal, was not found in name map.) (Residue 120: SER, Nonterminal, was not found in name map.) (Residue 121: LEU, Nonterminal, was not found in name map.) (Residue 122: HID, Nonterminal, was not found in name map.) (Residue 123: VAL, Nonterminal, was not found in name map.) (Residue 124: TYR, Nonterminal, was not found in name map.) (Residue 125: ASP, Nonterminal, was not found in name map.) (Residue 126: GLY, Nonterminal, was not found in name map.) (Residue 127: LYS, Nonterminal, was not found in name map.) (Residue 128: PHE, Nonterminal, was not found in name map.) (Residue 129: LEU, Nonterminal, was not found in name map.) (Residue 130: ALA, Nonterminal, was not found in name map.) (Residue 131: ARG, Nonterminal, was not found in name map.) (Residue 132: VAL, Nonterminal, was not found in name map.) (Residue 133: GLU, Nonterminal, was not found in name map.) (Residue 134: ARG, Nonterminal, was not found in name map.) (Residue 135: VAL, Nonterminal, was not found in name map.) (Residue 136: ILE, Nonterminal, was not found in name map.) (Residue 137: VAL, Nonterminal, was not found in name map.) (Residue 138: VAL, Nonterminal, was not found in name map.) (Residue 139: SER, Nonterminal, was not found in name map.) (Residue 140: MET, Nonterminal, was not found in name map.) (Residue 141: ASN, Nonterminal, was not found in name map.) (Residue 142: TYR, Nonterminal, was not found in name map.) (Residue 143: ARG, Nonterminal, was not found in name map.) (Residue 144: VAL, Nonterminal, was not found in name map.) (Residue 145: GLY, Nonterminal, was not found in name map.) (Residue 146: ALA, Nonterminal, was not found in name map.) (Residue 147: LEU, Nonterminal, was not found in name map.) (Residue 148: GLY, Nonterminal, was not found in name map.) (Residue 149: PHE, Nonterminal, was not found in name map.) (Residue 150: LEU, Nonterminal, was not found in name map.) (Residue 151: ALA, Nonterminal, was not found in name map.) (Residue 152: LEU, Nonterminal, was not found in name map.) (Residue 153: PRO, Nonterminal, was not found in name map.) (Residue 154: GLY, Nonterminal, was not found in name map.) (Residue 155: ASN, Nonterminal, was not found in name map.) (Residue 156: PRO, Nonterminal, was not found in name map.) (Residue 157: GLU, Nonterminal, was not found in name map.) (Residue 158: ALA, Nonterminal, was not found in name map.) (Residue 159: PRO, Nonterminal, was not found in name map.) (Residue 160: GLY, Nonterminal, was not found in name map.) (Residue 161: ASN, Nonterminal, was not found in name map.) (Residue 162: MET, Nonterminal, was not found in name map.) (Residue 163: GLY, Nonterminal, was not found in name map.) (Residue 164: LEU, Nonterminal, was not found in name map.) (Residue 165: PHE, Nonterminal, was not found in name map.) (Residue 166: ASP, Nonterminal, was not found in name map.) (Residue 167: GLN, Nonterminal, was not found in name map.) (Residue 168: GLN, Nonterminal, was not found in name map.) (Residue 169: LEU, Nonterminal, was not found in name map.) (Residue 170: ALA, Nonterminal, was not found in name map.) (Residue 171: LEU, Nonterminal, was not found in name map.) (Residue 172: GLN, Nonterminal, was not found in name map.) (Residue 173: TRP, Nonterminal, was not found in name map.) (Residue 174: VAL, Nonterminal, was not found in name map.) (Residue 175: GLN, Nonterminal, was not found in name map.) (Residue 176: LYS, Nonterminal, was not found in name map.) (Residue 177: ASN, Nonterminal, was not found in name map.) (Residue 178: ILE, Nonterminal, was not found in name map.) (Residue 179: ALA, Nonterminal, was not found in name map.) (Residue 180: ALA, Nonterminal, was not found in name map.) (Residue 181: PHE, Nonterminal, was not found in name map.) (Residue 182: GLY, Nonterminal, was not found in name map.) (Residue 183: GLY, Nonterminal, was not found in name map.) (Residue 184: ASN, Nonterminal, was not found in name map.) (Residue 185: PRO, Nonterminal, was not found in name map.) (Residue 186: LYS, Nonterminal, was not found in name map.) (Residue 187: SER, Nonterminal, was not found in name map.) (Residue 188: VAL, Nonterminal, was not found in name map.) (Residue 189: THR, Nonterminal, was not found in name map.) (Residue 190: LEU, Nonterminal, was not found in name map.) (Residue 191: PHE, Nonterminal, was not found in name map.) (Residue 192: GLY, Nonterminal, was not found in name map.) (Residue 193: GLU, Nonterminal, was not found in name map.) (Residue 194: SER, Nonterminal, was not found in name map.) (Residue 195: ALA, Nonterminal, was not found in name map.) (Residue 196: GLY, Nonterminal, was not found in name map.) (Residue 197: ALA, Nonterminal, was not found in name map.) (Residue 198: ALA, Nonterminal, was not found in name map.) (Residue 199: SER, Nonterminal, was not found in name map.) (Residue 200: VAL, Nonterminal, was not found in name map.) (Residue 201: SER, Nonterminal, was not found in name map.) (Residue 202: LEU, Nonterminal, was not found in name map.) (Residue 203: HID, Nonterminal, was not found in name map.) (Residue 204: LEU, Nonterminal, was not found in name map.) (Residue 205: LEU, Nonterminal, was not found in name map.) (Residue 206: SER, Nonterminal, was not found in name map.) (Residue 207: PRO, Nonterminal, was not found in name map.) (Residue 208: GLY, Nonterminal, was not found in name map.) (Residue 209: SER, Nonterminal, was not found in name map.) (Residue 210: HID, Nonterminal, was not found in name map.) (Residue 211: SER, Nonterminal, was not found in name map.) (Residue 212: LEU, Nonterminal, was not found in name map.) (Residue 213: PHE, Nonterminal, was not found in name map.) (Residue 214: THR, Nonterminal, was not found in name map.) (Residue 215: ARG, Nonterminal, was not found in name map.) (Residue 216: ALA, Nonterminal, was not found in name map.) (Residue 217: ILE, Nonterminal, was not found in name map.) (Residue 218: LEU, Nonterminal, was not found in name map.) (Residue 219: GLN, Nonterminal, was not found in name map.) (Residue 220: SER, Nonterminal, was not found in name map.) (Residue 221: GLY, Nonterminal, was not found in name map.) (Residue 222: SER, Nonterminal, was not found in name map.) (Residue 223: PHE, Nonterminal, was not found in name map.) (Residue 224: ASN, Nonterminal, was not found in name map.) (Residue 225: ALA, Nonterminal, was not found in name map.) (Residue 226: PRO, Nonterminal, was not found in name map.) (Residue 227: TRP, Nonterminal, was not found in name map.) (Residue 228: ALA, Nonterminal, was not found in name map.) (Residue 229: VAL, Nonterminal, was not found in name map.) (Residue 230: THR, Nonterminal, was not found in name map.) (Residue 231: SER, Nonterminal, was not found in name map.) (Residue 232: LEU, Nonterminal, was not found in name map.) (Residue 233: TYR, Nonterminal, was not found in name map.) (Residue 234: GLU, Nonterminal, was not found in name map.) (Residue 235: ALA, Nonterminal, was not found in name map.) (Residue 236: ARG, Nonterminal, was not found in name map.) (Residue 237: ASN, Nonterminal, was not found in name map.) (Residue 238: ARG, Nonterminal, was not found in name map.) (Residue 239: THR, Nonterminal, was not found in name map.) (Residue 240: LEU, Nonterminal, was not found in name map.) (Residue 241: ASN, Nonterminal, was not found in name map.) (Residue 242: LEU, Nonterminal, was not found in name map.) (Residue 243: ALA, Nonterminal, was not found in name map.) (Residue 244: LYS, Nonterminal, was not found in name map.) (Residue 245: LEU, Nonterminal, was not found in name map.) (Residue 246: THR, Nonterminal, was not found in name map.) (Residue 247: GLY, Nonterminal, was not found in name map.) (Residue 248: CYX, Nonterminal, was not found in name map.) (Residue 249: SER, Nonterminal, was not found in name map.) (Residue 250: ARG, Nonterminal, was not found in name map.) (Residue 251: GLU, Nonterminal, was not found in name map.) (Residue 252: ASN, Nonterminal, was not found in name map.) (Residue 253: GLU, Nonterminal, was not found in name map.) (Residue 254: THR, Nonterminal, was not found in name map.) (Residue 255: GLU, Nonterminal, was not found in name map.) (Residue 256: ILE, Nonterminal, was not found in name map.) (Residue 257: ILE, Nonterminal, was not found in name map.) (Residue 258: LYS, Nonterminal, was not found in name map.) (Residue 259: CYX, Nonterminal, was not found in name map.) (Residue 260: LEU, Nonterminal, was not found in name map.) (Residue 261: ARG, Nonterminal, was not found in name map.) (Residue 262: ASN, Nonterminal, was not found in name map.) (Residue 263: LYS, Nonterminal, was not found in name map.) (Residue 264: ASP, Nonterminal, was not found in name map.) (Residue 265: PRO, Nonterminal, was not found in name map.) (Residue 266: GLN, Nonterminal, was not found in name map.) (Residue 267: GLU, Nonterminal, was not found in name map.) (Residue 268: ILE, Nonterminal, was not found in name map.) (Residue 269: LEU, Nonterminal, was not found in name map.) (Residue 270: LEU, Nonterminal, was not found in name map.) (Residue 271: ASN, Nonterminal, was not found in name map.) (Residue 272: GLU, Nonterminal, was not found in name map.) (Residue 273: ALA, Nonterminal, was not found in name map.) (Residue 274: PHE, Nonterminal, was not found in name map.) (Residue 275: VAL, Nonterminal, was not found in name map.) (Residue 276: VAL, Nonterminal, was not found in name map.) (Residue 277: PRO, Nonterminal, was not found in name map.) (Residue 278: TYR, Nonterminal, was not found in name map.) (Residue 279: GLY, Nonterminal, was not found in name map.) (Residue 280: THR, Nonterminal, was not found in name map.) (Residue 281: PRO, Nonterminal, was not found in name map.) (Residue 282: LEU, Nonterminal, was not found in name map.) (Residue 283: SER, Nonterminal, was not found in name map.) (Residue 284: VAL, Nonterminal, was not found in name map.) (Residue 285: ASN, Nonterminal, was not found in name map.) (Residue 286: PHE, Nonterminal, was not found in name map.) (Residue 287: GLY, Nonterminal, was not found in name map.) (Residue 288: PRO, Nonterminal, was not found in name map.) (Residue 289: THR, Nonterminal, was not found in name map.) (Residue 290: VAL, Nonterminal, was not found in name map.) (Residue 291: ASP, Nonterminal, was not found in name map.) (Residue 292: GLY, Nonterminal, was not found in name map.) (Residue 293: ASP, Nonterminal, was not found in name map.) (Residue 294: PHE, Nonterminal, was not found in name map.) (Residue 295: LEU, Nonterminal, was not found in name map.) (Residue 296: THR, Nonterminal, was not found in name map.) (Residue 297: ASP, Nonterminal, was not found in name map.) (Residue 298: MET, Nonterminal, was not found in name map.) (Residue 299: PRO, Nonterminal, was not found in name map.) (Residue 300: ASP, Nonterminal, was not found in name map.) (Residue 301: ILE, Nonterminal, was not found in name map.) (Residue 302: LEU, Nonterminal, was not found in name map.) (Residue 303: LEU, Nonterminal, was not found in name map.) (Residue 304: GLU, Nonterminal, was not found in name map.) (Residue 305: LEU, Nonterminal, was not found in name map.) (Residue 306: GLY, Nonterminal, was not found in name map.) (Residue 307: GLN, Nonterminal, was not found in name map.) (Residue 308: PHE, Nonterminal, was not found in name map.) (Residue 309: LYS, Nonterminal, was not found in name map.) (Residue 310: LYS, Nonterminal, was not found in name map.) (Residue 311: THR, Nonterminal, was not found in name map.) (Residue 312: GLN, Nonterminal, was not found in name map.) (Residue 313: ILE, Nonterminal, was not found in name map.) (Residue 314: LEU, Nonterminal, was not found in name map.) (Residue 315: VAL, Nonterminal, was not found in name map.) (Residue 316: GLY, Nonterminal, was not found in name map.) (Residue 317: VAL, Nonterminal, was not found in name map.) (Residue 318: ASN, Nonterminal, was not found in name map.) (Residue 319: LYS, Nonterminal, was not found in name map.) (Residue 320: ASP, Nonterminal, was not found in name map.) (Residue 321: GLU, Nonterminal, was not found in name map.) (Residue 322: GLY, Nonterminal, was not found in name map.) (Residue 323: THR, Nonterminal, was not found in name map.) (Residue 324: ALA, Nonterminal, was not found in name map.) (Residue 325: PHE, Nonterminal, was not found in name map.) (Residue 326: LEU, Nonterminal, was not found in name map.) (Residue 327: VAL, Nonterminal, was not found in name map.) (Residue 328: TYR, Nonterminal, was not found in name map.) (Residue 329: GLY, Nonterminal, was not found in name map.) (Residue 330: ALA, Nonterminal, was not found in name map.) (Residue 331: PRO, Nonterminal, was not found in name map.) (Residue 332: GLY, Nonterminal, was not found in name map.) (Residue 333: PHE, Nonterminal, was not found in name map.) (Residue 334: SER, Nonterminal, was not found in name map.) (Residue 335: LYS, Nonterminal, was not found in name map.) (Residue 336: ASP, Nonterminal, was not found in name map.) (Residue 337: ASN, Nonterminal, was not found in name map.) (Residue 338: ASN, Nonterminal, was not found in name map.) (Residue 339: SER, Nonterminal, was not found in name map.) (Residue 340: ILE, Nonterminal, was not found in name map.) (Residue 341: ILE, Nonterminal, was not found in name map.) (Residue 342: THR, Nonterminal, was not found in name map.) (Residue 343: ARG, Nonterminal, was not found in name map.) (Residue 344: LYS, Nonterminal, was not found in name map.) (Residue 345: GLU, Nonterminal, was not found in name map.) (Residue 346: PHE, Nonterminal, was not found in name map.) (Residue 347: GLN, Nonterminal, was not found in name map.) (Residue 348: GLU, Nonterminal, was not found in name map.) (Residue 349: GLY, Nonterminal, was not found in name map.) (Residue 350: LEU, Nonterminal, was not found in name map.) (Residue 351: LYS, Nonterminal, was not found in name map.) (Residue 352: ILE, Nonterminal, was not found in name map.) (Residue 353: PHE, Nonterminal, was not found in name map.) (Residue 354: PHE, Nonterminal, was not found in name map.) (Residue 355: PRO, Nonterminal, was not found in name map.) (Residue 356: GLY, Nonterminal, was not found in name map.) (Residue 357: VAL, Nonterminal, was not found in name map.) (Residue 358: SER, Nonterminal, was not found in name map.) (Residue 359: GLU, Nonterminal, was not found in name map.) (Residue 360: PHE, Nonterminal, was not found in name map.) (Residue 361: GLY, Nonterminal, was not found in name map.) (Residue 362: LYS, Nonterminal, was not found in name map.) (Residue 363: GLU, Nonterminal, was not found in name map.) (Residue 364: SER, Nonterminal, was not found in name map.) (Residue 365: ILE, Nonterminal, was not found in name map.) (Residue 366: LEU, Nonterminal, was not found in name map.) (Residue 367: PHE, Nonterminal, was not found in name map.) (Residue 368: HID, Nonterminal, was not found in name map.) (Residue 369: TYR, Nonterminal, was not found in name map.) (Residue 370: THR, Nonterminal, was not found in name map.) (Residue 371: ASP, Nonterminal, was not found in name map.) (Residue 372: TRP, Nonterminal, was not found in name map.) (Residue 373: VAL, Nonterminal, was not found in name map.) (Residue 374: ASP, Nonterminal, was not found in name map.) (Residue 375: ASP, Nonterminal, was not found in name map.) (Residue 376: GLN, Nonterminal, was not found in name map.) (Residue 377: ARG, Nonterminal, was not found in name map.) (Residue 378: PRO, Nonterminal, was not found in name map.) (Residue 379: GLU, Nonterminal, was not found in name map.) (Residue 380: ASN, Nonterminal, was not found in name map.) (Residue 381: TYR, Nonterminal, was not found in name map.) (Residue 382: ARG, Nonterminal, was not found in name map.) (Residue 383: GLU, Nonterminal, was not found in name map.) (Residue 384: ALA, Nonterminal, was not found in name map.) (Residue 385: LEU, Nonterminal, was not found in name map.) (Residue 386: GLY, Nonterminal, was not found in name map.) (Residue 387: ASP, Nonterminal, was not found in name map.) (Residue 388: VAL, Nonterminal, was not found in name map.) (Residue 389: VAL, Nonterminal, was not found in name map.) (Residue 390: GLY, Nonterminal, was not found in name map.) (Residue 391: ASP, Nonterminal, was not found in name map.) (Residue 392: TYR, Nonterminal, was not found in name map.) (Residue 393: ASN, Nonterminal, was not found in name map.) (Residue 394: PHE, Nonterminal, was not found in name map.) (Residue 395: ILE, Nonterminal, was not found in name map.) (Residue 396: CYX, Nonterminal, was not found in name map.) (Residue 397: PRO, Nonterminal, was not found in name map.) (Residue 398: ALA, Nonterminal, was not found in name map.) (Residue 399: LEU, Nonterminal, was not found in name map.) (Residue 400: GLU, Nonterminal, was not found in name map.) (Residue 401: PHE, Nonterminal, was not found in name map.) (Residue 402: THR, Nonterminal, was not found in name map.) (Residue 403: LYS, Nonterminal, was not found in name map.) (Residue 404: LYS, Nonterminal, was not found in name map.) (Residue 405: PHE, Nonterminal, was not found in name map.) (Residue 406: SER, Nonterminal, was not found in name map.) (Residue 407: GLU, Nonterminal, was not found in name map.) (Residue 408: TRP, Nonterminal, was not found in name map.) (Residue 409: GLY, Nonterminal, was not found in name map.) (Residue 410: ASN, Nonterminal, was not found in name map.) (Residue 411: ASN, Nonterminal, was not found in name map.) (Residue 412: ALA, Nonterminal, was not found in name map.) (Residue 413: PHE, Nonterminal, was not found in name map.) (Residue 414: PHE, Nonterminal, was not found in name map.) (Residue 415: TYR, Nonterminal, was not found in name map.) (Residue 416: TYR, Nonterminal, was not found in name map.) (Residue 417: PHE, Nonterminal, was not found in name map.) (Residue 418: GLU, Nonterminal, was not found in name map.) (Residue 419: HIE, Nonterminal, was not found in name map.) (Residue 420: ARG, Nonterminal, was not found in name map.) (Residue 421: SER, Nonterminal, was not found in name map.) (Residue 422: SER, Nonterminal, was not found in name map.) (Residue 423: LYS, Nonterminal, was not found in name map.) (Residue 424: LEU, Nonterminal, was not found in name map.) (Residue 425: PRO, Nonterminal, was not found in name map.) (Residue 426: TRP, Nonterminal, was not found in name map.) (Residue 427: PRO, Nonterminal, was not found in name map.) (Residue 428: GLU, Nonterminal, was not found in name map.) (Residue 429: TRP, Nonterminal, was not found in name map.) (Residue 430: MET, Nonterminal, was not found in name map.) (Residue 431: GLY, Nonterminal, was not found in name map.) (Residue 432: VAL, Nonterminal, was not found in name map.) (Residue 433: MET, Nonterminal, was not found in name map.) (Residue 434: HID, Nonterminal, was not found in name map.) (Residue 435: GLY, Nonterminal, was not found in name map.) (Residue 436: TYR, Nonterminal, was not found in name map.) (Residue 437: GLU, Nonterminal, was not found in name map.) (Residue 438: ILE, Nonterminal, was not found in name map.) (Residue 439: GLU, Nonterminal, was not found in name map.) (Residue 440: PHE, Nonterminal, was not found in name map.) (Residue 441: VAL, Nonterminal, was not found in name map.) (Residue 442: PHE, Nonterminal, was not found in name map.) (Residue 443: GLY, Nonterminal, was not found in name map.) (Residue 444: LEU, Nonterminal, was not found in name map.) (Residue 445: PRO, Nonterminal, was not found in name map.) (Residue 446: LEU, Nonterminal, was not found in name map.) (Residue 447: GLU, Nonterminal, was not found in name map.) (Residue 448: ARG, Nonterminal, was not found in name map.) (Residue 449: ARG, Nonterminal, was not found in name map.) (Residue 450: ASP, Nonterminal, was not found in name map.) (Residue 451: GLN, Nonterminal, was not found in name map.) (Residue 452: TYR, Nonterminal, was not found in name map.) (Residue 453: THR, Nonterminal, was not found in name map.) (Residue 454: LYS, Nonterminal, was not found in name map.) (Residue 455: ALA, Nonterminal, was not found in name map.) (Residue 456: GLU, Nonterminal, was not found in name map.) (Residue 457: GLU, Nonterminal, was not found in name map.) (Residue 458: ILE, Nonterminal, was not found in name map.) (Residue 459: LEU, Nonterminal, was not found in name map.) (Residue 460: SER, Nonterminal, was not found in name map.) (Residue 461: ARG, Nonterminal, was not found in name map.) (Residue 462: SER, Nonterminal, was not found in name map.) (Residue 463: ILE, Nonterminal, was not found in name map.) (Residue 464: VAL, Nonterminal, was not found in name map.) (Residue 465: LYS, Nonterminal, was not found in name map.) (Residue 466: ARG, Nonterminal, was not found in name map.) (Residue 467: TRP, Nonterminal, was not found in name map.) (Residue 468: ALA, Nonterminal, was not found in name map.) (Residue 469: ASN, Nonterminal, was not found in name map.) (Residue 470: PHE, Nonterminal, was not found in name map.) (Residue 471: ALA, Nonterminal, was not found in name map.) (Residue 472: LYS, Nonterminal, was not found in name map.) (Residue 473: TYR, Nonterminal, was not found in name map.) (Residue 474: GLY, Nonterminal, was not found in name map.) (Residue 475: ASN, Nonterminal, was not found in name map.) (Residue 476: PRO, Nonterminal, was not found in name map.) (Residue 477: GLN, Nonterminal, was not found in name map.) (Residue 478: GLU, Nonterminal, was not found in name map.) (Residue 479: THR, Nonterminal, was not found in name map.) (Residue 480: GLN, Nonterminal, was not found in name map.) (Residue 481: ASN, Nonterminal, was not found in name map.) (Residue 482: GLN, Nonterminal, was not found in name map.) (Residue 483: SER, Nonterminal, was not found in name map.) (Residue 484: THR, Nonterminal, was not found in name map.) (Residue 485: SER, Nonterminal, was not found in name map.) (Residue 486: TRP, Nonterminal, was not found in name map.) (Residue 487: PRO, Nonterminal, was not found in name map.) (Residue 488: VAL, Nonterminal, was not found in name map.) (Residue 489: PHE, Nonterminal, was not found in name map.) (Residue 490: LYS, Nonterminal, was not found in name map.) (Residue 491: SER, Nonterminal, was not found in name map.) (Residue 492: THR, Nonterminal, was not found in name map.) (Residue 493: GLU, Nonterminal, was not found in name map.) (Residue 494: GLN, Nonterminal, was not found in name map.) (Residue 495: LYS, Nonterminal, was not found in name map.) (Residue 496: TYR, Nonterminal, was not found in name map.) (Residue 497: LEU, Nonterminal, was not found in name map.) (Residue 498: THR, Nonterminal, was not found in name map.) (Residue 499: LEU, Nonterminal, was not found in name map.) (Residue 500: ASN, Nonterminal, was not found in name map.) (Residue 501: THR, Nonterminal, was not found in name map.) (Residue 502: GLU, Nonterminal, was not found in name map.) (Residue 503: SER, Nonterminal, was not found in name map.) (Residue 504: THR, Nonterminal, was not found in name map.) (Residue 505: ARG, Nonterminal, was not found in name map.) (Residue 506: ILE, Nonterminal, was not found in name map.) (Residue 507: MET, Nonterminal, was not found in name map.) (Residue 508: THR, Nonterminal, was not found in name map.) (Residue 509: LYS, Nonterminal, was not found in name map.) (Residue 510: LEU, Nonterminal, was not found in name map.) (Residue 511: ARG, Nonterminal, was not found in name map.) (Residue 512: ALA, Nonterminal, was not found in name map.) (Residue 513: GLN, Nonterminal, was not found in name map.) (Residue 514: GLN, Nonterminal, was not found in name map.) (Residue 515: CYX, Nonterminal, was not found in name map.) (Residue 516: ARG, Nonterminal, was not found in name map.) (Residue 517: PHE, Nonterminal, was not found in name map.) (Residue 518: TRP, Nonterminal, was not found in name map.) (Residue 519: THR, Nonterminal, was not found in name map.) (Residue 520: SER, Nonterminal, was not found in name map.) (Residue 521: PHE, Nonterminal, was not found in name map.) (Residue 522: PHE, Nonterminal, was not found in name map.) (Residue 523: PRO, Nonterminal, was not found in name map.) (Residue 524: LYS, Nonterminal, was not found in name map.) (Residue 525: VAL, Nonterminal, was not found in name map.) (Residue 526: HOH, Terminal/last, was not found in name map.) Joining NILE - ILE Joining ILE - ILE Joining ILE - ALA Joining ALA - THR Joining THR - LYS Joining LYS - ASN Joining ASN - GLY Joining GLY - LYS Joining LYS - VAL Joining VAL - ARG Joining ARG - GLY Joining GLY - MET Joining MET - GLN Joining GLN - LEU Joining LEU - THR Joining THR - VAL Joining VAL - PHE Joining PHE - GLY Joining GLY - GLY Joining GLY - THR Joining THR - VAL Joining VAL - THR Joining THR - ALA Joining ALA - PHE Joining PHE - LEU Joining LEU - GLY Joining GLY - ILE Joining ILE - PRO Joining PRO - TYR Joining TYR - ALA Joining ALA - GLN Joining GLN - PRO Joining PRO - PRO Joining PRO - LEU Joining LEU - GLY Joining GLY - ARG Joining ARG - LEU Joining LEU - ARG Joining ARG - PHE Joining PHE - LYS Joining LYS - LYS Joining LYS - PRO Joining PRO - GLN Joining GLN - SER Joining SER - LEU Joining LEU - THR Joining THR - LYS Joining LYS - TRP Joining TRP - SER Joining SER - ASP Joining ASP - ILE Joining ILE - TRP Joining TRP - ASN Joining ASN - ALA Joining ALA - THR Joining THR - LYS Joining LYS - TYR Joining TYR - ALA Joining ALA - ASN Joining ASN - SER Joining SER - CYX Joining CYX - CY3 Joining CY3 - GLN Joining GLN - ASN Joining ASN - ILE Joining ILE - ASP Joining ASP - GLN Joining GLN - SER Joining SER - PHE Joining PHE - PRO Joining PRO - GLY Joining GLY - PHE Joining PHE - HID Joining HID - GLY Joining GLY - SER Joining SER - GLU Joining GLU - MET Joining MET - TRP Joining TRP - ASN Joining ASN - PRO Joining PRO - ASN Joining ASN - THR Joining THR - ASP Joining ASP - LEU Joining LEU - SER Joining SER - GLU Joining GLU - ASP Joining ASP - CYX Joining CYX - LEU Joining LEU - TYR Joining TYR - LEU Joining LEU - ASN Joining ASN - VAL Joining VAL - TRP Joining TRP - ILE Joining ILE - PRO Joining PRO - ALA Joining ALA - PRO Joining PRO - LYS Joining LYS - PRO Joining PRO - LYS Joining LYS - ASN Joining ASN - ALA Joining ALA - THR Joining THR - VAL Joining VAL - LEU Joining LEU - ILE Joining ILE - TRP Joining TRP - ILE Joining ILE - TYR Joining TYR - GLY Joining GLY - GLY Joining GLY - GLY Joining GLY - PHE Joining PHE - GLN Joining GLN - THR Joining THR - GLY Joining GLY - THR Joining THR - SER Joining SER - SER Joining SER - LEU Joining LEU - HID Joining HID - VAL Joining VAL - TYR Joining TYR - ASP Joining ASP - GLY Joining GLY - LYS Joining LYS - PHE Joining PHE - LEU Joining LEU - ALA Joining ALA - ARG Joining ARG - VAL Joining VAL - GLU Joining GLU - ARG Joining ARG - VAL Joining VAL - ILE Joining ILE - VAL Joining VAL - VAL Joining VAL - SER Joining SER - MET Joining MET - ASN Joining ASN - TYR Joining TYR - ARG Joining ARG - VAL Joining VAL - GLY Joining GLY - ALA Joining ALA - LEU Joining LEU - GLY Joining GLY - PHE Joining PHE - LEU Joining LEU - ALA Joining ALA - LEU Joining LEU - PRO Joining PRO - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - GLU Joining GLU - ALA Joining ALA - PRO Joining PRO - GLY Joining GLY - ASN Joining ASN - MET Joining MET - GLY Joining GLY - LEU Joining LEU - PHE Joining PHE - ASP Joining ASP - GLN Joining GLN - GLN Joining GLN - LEU Joining LEU - ALA Joining ALA - LEU Joining LEU - GLN Joining GLN - TRP Joining TRP - VAL Joining VAL - GLN Joining GLN - LYS Joining LYS - ASN Joining ASN - ILE Joining ILE - ALA Joining ALA - ALA Joining ALA - PHE Joining PHE - GLY Joining GLY - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - LYS Joining LYS - SER Joining SER - VAL Joining VAL - THR Joining THR - LEU Joining LEU - PHE Joining PHE - GLY Joining GLY - GLU Joining GLU - SER Joining SER - ALA Joining ALA - GLY Joining GLY - ALA Joining ALA - ALA Joining ALA - SER Joining SER - VAL Joining VAL - SER Joining SER - LEU Joining LEU - HID Joining HID - LEU Joining LEU - LEU Joining LEU - SER Joining SER - PRO Joining PRO - GLY Joining GLY - SER Joining SER - HID Joining HID - SER Joining SER - LEU Joining LEU - PHE Joining PHE - THR Joining THR - ARG Joining ARG - ALA Joining ALA - ILE Joining ILE - LEU Joining LEU - GLN Joining GLN - SER Joining SER - GLY Joining GLY - SER Joining SER - PHE Joining PHE - ASN Joining ASN - ALA Joining ALA - PRO Joining PRO - TRP Joining TRP - ALA Joining ALA - VAL Joining VAL - THR Joining THR - SER Joining SER - LEU Joining LEU - TYR Joining TYR - GLU Joining GLU - ALA Joining ALA - ARG Joining ARG - ASN Joining ASN - ARG Joining ARG - THR Joining THR - LEU Joining LEU - ASN Joining ASN - LEU Joining LEU - ALA Joining ALA - LYS Joining LYS - LEU Joining LEU - THR Joining THR - GLY Joining GLY - CYX Joining CYX - SER Joining SER - ARG Joining ARG - GLU Joining GLU - ASN Joining ASN - GLU Joining GLU - THR Joining THR - GLU Joining GLU - ILE Joining ILE - ILE Joining ILE - LYS Joining LYS - CYX Joining CYX - LEU Joining LEU - ARG Joining ARG - ASN Joining ASN - LYS Joining LYS - ASP Joining ASP - PRO Joining PRO - GLN Joining GLN - GLU Joining GLU - ILE Joining ILE - LEU Joining LEU - LEU Joining LEU - ASN Joining ASN - GLU Joining GLU - ALA Joining ALA - PHE Joining PHE - VAL Joining VAL - VAL Joining VAL - PRO Joining PRO - TYR Joining TYR - GLY Joining GLY - THR Joining THR - PRO Joining PRO - LEU Joining LEU - SER Joining SER - VAL Joining VAL - ASN Joining ASN - PHE Joining PHE - GLY Joining GLY - PRO Joining PRO - THR Joining THR - VAL Joining VAL - ASP Joining ASP - GLY Joining GLY - ASP Joining ASP - PHE Joining PHE - LEU Joining LEU - THR Joining THR - ASP Joining ASP - MET Joining MET - PRO Joining PRO - ASP Joining ASP - ILE Joining ILE - LEU Joining LEU - LEU Joining LEU - GLU Joining GLU - LEU Joining LEU - GLY Joining GLY - GLN Joining GLN - PHE Joining PHE - LYS Joining LYS - LYS Joining LYS - THR Joining THR - GLN Joining GLN - ILE Joining ILE - LEU Joining LEU - VAL Joining VAL - GLY Joining GLY - VAL Joining VAL - ASN Joining ASN - LYS Joining LYS - ASP Joining ASP - GLU Joining GLU - GLY Joining GLY - THR Joining THR - ALA Joining ALA - PHE Joining PHE - LEU Joining LEU - VAL Joining VAL - TYR Joining TYR - GLY Joining GLY - ALA Joining ALA - PRO Joining PRO - GLY Joining GLY - PHE Joining PHE - SER Joining SER - LYS Joining LYS - ASP Joining ASP - ASN Joining ASN - ASN Joining ASN - SER Joining SER - ILE Joining ILE - ILE Joining ILE - THR Joining THR - ARG Joining ARG - LYS Joining LYS - GLU Joining GLU - PHE Joining PHE - GLN Joining GLN - GLU Joining GLU - GLY Joining GLY - LEU Joining LEU - LYS Joining LYS - ILE Joining ILE - PHE Joining PHE - PHE Joining PHE - PRO Joining PRO - GLY Joining GLY - VAL Joining VAL - SER Joining SER - GLU Joining GLU - PHE Joining PHE - GLY Joining GLY - LYS Joining LYS - GLU Joining GLU - SER Joining SER - ILE Joining ILE - LEU Joining LEU - PHE Joining PHE - HID Joining HID - TYR Joining TYR - THR Joining THR - ASP Joining ASP - TRP Joining TRP - VAL Joining VAL - ASP Joining ASP - ASP Joining ASP - GLN Joining GLN - ARG Joining ARG - PRO Joining PRO - GLU Joining GLU - ASN Joining ASN - TYR Joining TYR - ARG Joining ARG - GLU Joining GLU - ALA Joining ALA - LEU Joining LEU - GLY Joining GLY - ASP Joining ASP - VAL Joining VAL - VAL Joining VAL - GLY Joining GLY - ASP Joining ASP - TYR Joining TYR - ASN Joining ASN - PHE Joining PHE - ILE Joining ILE - CYX Joining CYX - PRO Joining PRO - ALA Joining ALA - LEU Joining LEU - GLU Joining GLU - PHE Joining PHE - THR Joining THR - LYS Joining LYS - LYS Joining LYS - PHE Joining PHE - SER Joining SER - GLU Joining GLU - TRP Joining TRP - GLY Joining GLY - ASN Joining ASN - ASN Joining ASN - ALA Joining ALA - PHE Joining PHE - PHE Joining PHE - TYR Joining TYR - TYR Joining TYR - PHE Joining PHE - GLU Joining GLU - HIE Joining HIE - ARG Joining ARG - SER Joining SER - SER Joining SER - LYS Joining LYS - LEU Joining LEU - PRO Joining PRO - TRP Joining TRP - PRO Joining PRO - GLU Joining GLU - TRP Joining TRP - MET Joining MET - GLY Joining GLY - VAL Joining VAL - MET Joining MET - HID Joining HID - GLY Joining GLY - TYR Joining TYR - GLU Joining GLU - ILE Joining ILE - GLU Joining GLU - PHE Joining PHE - VAL Joining VAL - PHE Joining PHE - GLY Joining GLY - LEU Joining LEU - PRO Joining PRO - LEU Joining LEU - GLU Joining GLU - ARG Joining ARG - ARG Joining ARG - ASP Joining ASP - GLN Joining GLN - TYR Joining TYR - THR Joining THR - LYS Joining LYS - ALA Joining ALA - GLU Joining GLU - GLU Joining GLU - ILE Joining ILE - LEU Joining LEU - SER Joining SER - ARG Joining ARG - SER Joining SER - ILE Joining ILE - VAL Joining VAL - LYS Joining LYS - ARG Joining ARG - TRP Joining TRP - ALA Joining ALA - ASN Joining ASN - PHE Joining PHE - ALA Joining ALA - LYS Joining LYS - TYR Joining TYR - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - GLN Joining GLN - GLU Joining GLU - THR Joining THR - GLN Joining GLN - ASN Joining ASN - GLN Joining GLN - SER Joining SER - THR Joining THR - SER Joining SER - TRP Joining TRP - PRO Joining PRO - VAL Joining VAL - PHE Joining PHE - LYS Joining LYS - SER Joining SER - THR Joining THR - GLU Joining GLU - GLN Joining GLN - LYS Joining LYS - TYR Joining TYR - LEU Joining LEU - THR Joining THR - LEU Joining LEU - ASN Joining ASN - THR Joining THR - GLU Joining GLU - SER Joining SER - THR Joining THR - ARG Joining ARG - ILE Joining ILE - MET Joining MET - THR Joining THR - LYS Joining LYS - LEU Joining LEU - ARG Joining ARG - ALA Joining ALA - GLN Joining GLN - GLN Joining GLN - CYX Joining CYX - ARG Joining ARG - PHE Joining PHE - TRP Joining TRP - THR Joining THR - SER Joining SER - PHE Joining PHE - PHE Joining PHE - PRO Joining PRO - LYS Joining LYS - VAL Created a new atom named: OXT within residue: .R One sided connection. Residue: TP3 missing connect0 atom. total atoms in file: 8301 Leap added 2 missing atoms according to residue templates: 2 H / lone pairs The file contained 1 atoms not in residue templates > set p head p.63.SG > > b = sequence {4S2 LK5 p} Sequence: 4S2 Sequence: LK5 Joining 4S2 - LK5 Sequence: Joining LK5 - CY3 > #bond b.2.C1 b.65.SG > check b Checking 'b'.... WARNING: The unperturbed charge of the unit: 3.999997 is not zero. FATAL: Atom .R.A does not have a type. Warning: Close contact of 2.025510 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.527779 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.039628 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.316912 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.697785 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.288741 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.789677 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.109933 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.825713 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.858129 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.014557 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 2.077880 angstroms between .R<4S2 1>.A
and .R.A Warning: Close contact of 0.626268 angstroms between .R<4S2 1>.A
and .R.A Warning: Close contact of 1.987239 angstroms between .R<4S2 1>.A
and .R.A Warning: Close contact of 2.187792 angstroms between .R<4S2 1>.A
and .R.A Warning: Close contact of 0.812948 angstroms between .R<4S2 1>.A
and .R.A Warning: Close contact of 0.966933 angstroms between .R<4S2 1>.A

and .R.A Warning: Close contact of 0.328019 angstroms between .R<4S2 1>.A

and .R.A Warning: Close contact of 2.247333 angstroms between .R<4S2 1>.A

and .R.A Warning: Close contact of 0.509824 angstroms between .R<4S2 1>.A

and .R.A Warning: Close contact of 1.007134 angstroms between .R<4S2 1>.A

and .R.A Warning: Close contact of 0.447494 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 2.131441 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.321279 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.568092 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.626441 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.227348 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.770097 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.722853 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.645120 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.874921 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.193607 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 2.092358 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.374890 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.357259 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 2.153387 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.068478 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 2.197449 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.584237 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.985571 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.212384 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.470981 angstroms between .R.A and .R.A Warning: Close contact of 1.401940 angstroms between .R.A and .R.A Warning: Close contact of 1.260990 angstroms between .R.A and .R.A Warning: Close contact of 0.727726 angstroms between .R.A and .R.A Warning: Close contact of 0.751241 angstroms between .R.A and .R.A Warning: Close contact of 2.000160 angstroms between .R.A and .R.A Warning: Close contact of 0.201032 angstroms between .R.A and .R.A Warning: Close contact of 0.369107 angstroms between .R.A and .R.A Warning: Close contact of 0.788187 angstroms between .R.A and .R.A Warning: Close contact of 1.362156 angstroms between .R.A and .R.A Warning: Close contact of 0.538390 angstroms between .R.A and .R.A Warning: Close contact of 2.177783 angstroms between .R.A and .R.A Warning: Close contact of 1.430252 angstroms between .R.A and .R.A Warning: Close contact of 1.961981 angstroms between .R.A
and .R.A Warning: Close contact of 2.050742 angstroms between .R.A
and .R.A Warning: Close contact of 2.199192 angstroms between .R.A and .R.A Warning: Close contact of 0.709273 angstroms between .R.A

and .R.A Warning: Close contact of 1.661152 angstroms between .R.A

and .R.A Warning: Close contact of 0.688866 angstroms between .R.A

and .R.A Warning: Close contact of 2.235382 angstroms between .R.A and .R.A Warning: Close contact of 1.632349 angstroms between .R.A

and .R.A Warning: Close contact of 2.045249 angstroms between .R.A and .R.A Warning: Close contact of 1.694060 angstroms between .R.A and .R.A Warning: Close contact of 2.035602 angstroms between .R.A and .R.A Warning: Close contact of 1.123524 angstroms between .R.A and .R.A Warning: Close contact of 0.975419 angstroms between .R.A and .R.A Warning: Close contact of 1.500125 angstroms between .R.A and .R.A Warning: Close contact of 1.146796 angstroms between .R.A and .R.A Warning: Close contact of 0.583506 angstroms between .R.A and .R.A Warning: Close contact of 2.111274 angstroms between .R.A and .R.A Warning: Close contact of 1.429377 angstroms between .R.A and .R.A Warning: Close contact of 1.479250 angstroms between .R.A and .R.A Warning: Close contact of 0.195774 angstroms between .R.A and .R.A Warning: Close contact of 1.736565 angstroms between .R.A and .R.A Warning: Close contact of 1.619421 angstroms between .R.A and .R.A Warning: Close contact of 2.095706 angstroms between .R.A and .R.A Warning: Close contact of 0.609546 angstroms between .R.A and .R.A Warning: Close contact of 1.114404 angstroms between .R.A and .R.A Warning: Close contact of 1.488134 angstroms between .R.A and .R.A Warning: Close contact of 2.065456 angstroms between .R.A and .R.A Warning: Close contact of 1.336026 angstroms between .R.A and .R.A Warning: Close contact of 0.717930 angstroms between .R.A and .R.A Warning: Close contact of 2.170185 angstroms between .R.A and .R.A Warning: Close contact of 0.511331 angstroms between .R.A and .R.A Checking parameters for unit 'b'. Checking for bond parameters. Checking for angle parameters. check: Errors: 1 Warnings: 86 > > addions b Cl- 0 4 Cl- ions required to neutralize. Adding 4 counter ions to "b" using 1A grid Used default radius 1.50 for 1 atoms Total solute charge: 4.00 Max atom radius: 2.00 Grid extends from solute vdw + 2.47 to 8.47 Box: enclosing: -60.29 -15.16 -28.29 165.93 118.55 64.63 sized: 195.71 240.84 227.71 edge: 256.00 Resolution: 1.00 Angstrom. Tree depth: 8 grid build: 1 sec Volume = 0.55% of box, grid points 91495 Solvent present: replacing closest with ion when steric overlaps occur Calculating grid charges log started: Mon Apr 11 15:43:55 2011 Log file: ./leap.log >>> # >>> # ----- leaprc for loading the general Amber Force field. >>> # This file is mostly for use with Antechamber >>> # >>> # load atom type hybridizations >>> # >>> addAtomTypes { >>> { "h1" "H" "sp3" } >>> { "h2" "H" "sp3" } >>> { "h3" "H" "sp3" } >>> { "h4" "H" "sp3" } >>> { "h5" "H" "sp3" } >>> { "ha" "H" "sp3" } >>> { "hc" "H" "sp3" } >>> { "hn" "H" "sp3" } >>> { "ho" "H" "sp3" } >>> { "hp" "H" "sp3" } >>> { "hs" "H" "sp3" } >>> { "hw" "H" "sp3" } >>> { "hx" "H" "sp3" } >>> { "o" "O" "sp2" } >>> { "o2" "O" "sp2" } >>> { "oh" "O" "sp3" } >>> { "os" "O" "sp3" } >>> { "ow" "O" "sp3" } >>> { "c" "C" "sp2" } >>> { "c1" "C" "sp2" } >>> { "c2" "C" "sp2" } >>> { "c3" "C" "sp3" } >>> { "ca" "C" "sp2" } >>> { "cc" "C" "sp2" } >>> { "cd" "C" "sp2" } >>> { "ce" "C" "sp2" } >>> { "cf" "C" "sp2" } >>> { "cg" "C" "sp2" } >>> { "ch" "C" "sp2" } >>> { "cp" "C" "sp2" } >>> { "cq" "C" "sp2" } >>> { "cu" "C" "sp2" } >>> { "cv" "C" "sp2" } >>> { "cx" "C" "sp2" } >>> { "cy" "C" "sp2" } >>> { "n" "N" "sp2" } >>> { "n1" "N" "sp2" } >>> { "n2" "N" "sp2" } >>> { "n3" "N" "sp3" } >>> { "n4" "N" "sp3" } >>> { "na" "N" "sp2" } >>> { "nb" "N" "sp2" } >>> { "nc" "N" "sp2" } >>> { "nd" "N" "sp2" } >>> { "ne" "N" "sp2" } >>> { "nf" "N" "sp2" } >>> { "nh" "N" "sp2" } >>> { "no" "N" "sp2" } >>> { "s" "S" "sp2" } >>> { "s2" "S" "sp2" } >>> { "s3" "S" "sp3" } >>> { "s4" "S" "sp3" } >>> { "s6" "S" "sp3" } >>> { "sh" "S" "sp3" } >>> { "ss" "S" "sp3" } >>> { "sx" "S" "sp3" } >>> { "sy" "S" "sp3" } >>> { "p2" "P" "sp2" } >>> { "p3" "P" "sp3" } >>> { "p4" "P" "sp3" } >>> { "p5" "P" "sp3" } >>> { "pb" "P" "sp3" } >>> { "pd" "P" "sp3" } >>> { "px" "P" "sp3" } >>> { "py" "P" "sp3" } >>> { "f" "F" "sp3" } >>> { "cl" "Cl" "sp3" } >>> { "br" "Br" "sp3" } >>> { "i" "I" "sp3" } >>> } >>> # >>> # Load the general force field parameter set. >>> # >>> gaff = loadamberparams gaff.dat Loading parameters: /usr/local/amber/amber10/dat/leap/parm/gaff.dat Reading title: AMBER General Force Field for organic mol., add. info. at the end (June, 2003) >> >> source /usr/local/amber/amber10/dat/leap/cmd/leaprc.ff03 ----- Source: /usr/local/amber/amber10/dat/leap/cmd/leaprc.ff03 ----- Source of /usr/local/amber/amber10/dat/leap/cmd/leaprc.ff03 done >>> logFile leap.log log started: Mon Apr 11 15:43:55 2011 Log file: ./leap.log >>> # >>> # ----- leaprc for loading the ff03 (Duan et al.) force field >>> # >>> # load atom type hybridizations >>> # >>> addAtomTypes { >>> { "H" "H" "sp3" } >>> { "HO" "H" "sp3" } >>> { "HS" "H" "sp3" } >>> { "H1" "H" "sp3" } >>> { "H2" "H" "sp3" } >>> { "H3" "H" "sp3" } >>> { "H4" "H" "sp3" } >>> { "H5" "H" "sp3" } >>> { "HW" "H" "sp3" } >>> { "HC" "H" "sp3" } >>> { "HA" "H" "sp3" } >>> { "HP" "H" "sp3" } >>> { "OH" "O" "sp3" } >>> { "OS" "O" "sp3" } >>> { "O" "O" "sp2" } >>> { "O2" "O" "sp2" } >>> { "OW" "O" "sp3" } >>> { "CT" "C" "sp3" } >>> { "CH" "C" "sp3" } >>> { "C2" "C" "sp3" } >>> { "C3" "C" "sp3" } >>> { "C" "C" "sp2" } >>> { "C*" "C" "sp2" } >>> { "CA" "C" "sp2" } >>> { "CB" "C" "sp2" } >>> { "CC" "C" "sp2" } >>> { "CN" "C" "sp2" } >>> { "CM" "C" "sp2" } >>> { "CK" "C" "sp2" } >>> { "CQ" "C" "sp2" } >>> { "CD" "C" "sp2" } >>> { "CE" "C" "sp2" } >>> { "CF" "C" "sp2" } >>> { "CG" "C" "sp2" } >>> { "CP" "C" "sp2" } >>> { "CI" "C" "sp2" } >>> { "CJ" "C" "sp2" } >>> { "CW" "C" "sp2" } >>> { "CV" "C" "sp2" } >>> { "CR" "C" "sp2" } >>> { "CA" "C" "sp2" } >>> { "CY" "C" "sp2" } >>> { "C0" "C" "sp2" } >>> { "MG" "Mg" "sp3" } >>> { "N" "N" "sp2" } >>> { "NA" "N" "sp2" } >>> { "N2" "N" "sp2" } >>> { "N*" "N" "sp2" } >>> { "NP" "N" "sp2" } >>> { "NQ" "N" "sp2" } >>> { "NB" "N" "sp2" } >>> { "NC" "N" "sp2" } >>> { "NT" "N" "sp3" } >>> { "N3" "N" "sp3" } >>> { "S" "S" "sp3" } >>> { "SH" "S" "sp3" } >>> { "P" "P" "sp3" } >>> { "LP" "" "sp3" } >>> { "F" "F" "sp3" } >>> { "CL" "Cl" "sp3" } >>> { "BR" "Br" "sp3" } >>> { "I" "I" "sp3" } >>> { "FE" "Fe" "sp3" } >>> # things should be there >>> { "IM" "Cl" "sp3" } >>> { "IP" "Na" "sp3" } >>> { "Li" "Li" "sp3" } >>> { "K" "K" "sp3" } >>> { "Rb" "Rb" "sp3" } >>> { "Cs" "Cs" "sp3" } >>> { "Zn" "Zn" "sp3" } >>> { "IB" "Na" "sp3" } >>> # "new" types >>> { "H0" "H" "sp3" } >>> >>> } >>> # >>> # Load the main parameter set. >>> # >>> parm99 = loadamberparams parm99.dat Loading parameters: /usr/local/amber/amber10/dat/leap/parm/parm99.dat Reading title: PARM99 for DNA,RNA,AA, organic molecules, TIP3P wat. Polariz.& LP incl.02/04/99 (UNKNOWN ATOM TYPE: HZ) (UNKNOWN ATOM TYPE: NY) (UNKNOWN ATOM TYPE: LP) >>> frcmod03 = loadamberparams frcmod.ff03 Loading parameters: /usr/local/amber/amber10/dat/leap/parm/frcmod.ff03 Reading force field modification type file (frcmod) Reading title: Duan et al ff03 phi psi torsions >>> >>> # >>> # Load water and ions >>> # >>> loadOff ions94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/ions94.lib Loading: CIO Loading: Cl- Loading: Cs+ Loading: IB Loading: K+ Loading: Li+ Loading: MG2 Loading: Na+ Loading: Rb+ >>> loadOff solvents.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/solvents.lib Loading: CHCL3BOX Loading: DC4 Loading: MEOHBOX Loading: NMABOX Loading: PL3 Loading: POL3BOX Loading: QSPCFWBOX Loading: SPC Loading: SPCBOX Loading: SPCFWBOX Loading: SPF Loading: SPG Loading: T4E Loading: TIP3PBOX Loading: TIP3PFBOX Loading: TIP4PBOX Loading: TIP4PEWBOX Loading: TP3 Loading: TP4 Loading: TP5 Loading: TPF >>> HOH = TP3 >>> WAT = TP3 >>> >>> # >>> # Load the existing 94 lib for nucleic acids and C- and N- terminal groups >>> # >>> # >>> # Load DNA/RNA libraries >>> # >>> loadOff all_nucleic94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_nucleic94.lib Loading: DA Loading: DA3 Loading: DA5 Loading: DAN Loading: DC Loading: DC3 Loading: DC5 Loading: DCN Loading: DG Loading: DG3 Loading: DG5 Loading: DGN Loading: DT Loading: DT3 Loading: DT5 Loading: DTN Loading: RA Loading: RA3 Loading: RA5 Loading: RAN Loading: RC Loading: RC3 Loading: RC5 Loading: RCN Loading: RG Loading: RG3 Loading: RG5 Loading: RGN Loading: RU Loading: RU3 Loading: RU5 Loading: RUN >>> # >>> # Load main chain and terminating >>> # amino acid libraries. >>> # >>> loadOff all_aminoct94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_aminoct94.lib Loading: CALA Loading: CARG Loading: CASN Loading: CASP Loading: CCYS Loading: CCYX Loading: CGLN Loading: CGLU Loading: CGLY Loading: CHID Loading: CHIE Loading: CHIP Loading: CILE Loading: CLEU Loading: CLYS Loading: CMET Loading: CPHE Loading: CPRO Loading: CSER Loading: CTHR Loading: CTRP Loading: CTYR Loading: CVAL Loading: NHE Loading: NME >>> loadOff all_aminont94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_aminont94.lib Loading: ACE Loading: NALA Loading: NARG Loading: NASN Loading: NASP Loading: NCYS Loading: NCYX Loading: NGLN Loading: NGLU Loading: NGLY Loading: NHID Loading: NHIE Loading: NHIP Loading: NILE Loading: NLEU Loading: NLYS Loading: NMET Loading: NPHE Loading: NPRO Loading: NSER Loading: NTHR Loading: NTRP Loading: NTYR Loading: NVAL >>> loadOff all_amino03.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_amino03.lib Loading: ACE Loading: ALA Loading: ARG Loading: ASH Loading: ASN Loading: ASP Loading: CYM Loading: CYS Loading: CYX Loading: GLH Loading: GLN Loading: GLU Loading: GLY Loading: HID Loading: HIE Loading: HIP Loading: ILE Loading: LEU Loading: LYN Loading: LYS Loading: MET Loading: NHE Loading: NME Loading: PHE Loading: PRO Loading: SER Loading: THR Loading: TRP Loading: TYR Loading: VAL >>> >>> # >>> # Define the PDB name map for the amino acids and DNA. >>> # >>> addPdbResMap { >>> { 0 "ALA" "NALA" } { 1 "ALA" "CALA" } >>> { 0 "ARG" "NARG" } { 1 "ARG" "CARG" } >>> { 0 "ASN" "NASN" } { 1 "ASN" "CASN" } >>> { 0 "ASP" "NASP" } { 1 "ASP" "CASP" } >>> { 0 "CYS" "NCYS" } { 1 "CYS" "CCYS" } >>> { 0 "CYX" "NCYX" } { 1 "CYX" "CCYX" } >>> { 0 "GLN" "NGLN" } { 1 "GLN" "CGLN" } >>> { 0 "GLU" "NGLU" } { 1 "GLU" "CGLU" } >>> { 0 "GLY" "NGLY" } { 1 "GLY" "CGLY" } >>> { 0 "HID" "NHID" } { 1 "HID" "CHID" } >>> { 0 "HIE" "NHIE" } { 1 "HIE" "CHIE" } >>> { 0 "HIP" "NHIP" } { 1 "HIP" "CHIP" } >>> { 0 "ILE" "NILE" } { 1 "ILE" "CILE" } >>> { 0 "LEU" "NLEU" } { 1 "LEU" "CLEU" } >>> { 0 "LYS" "NLYS" } { 1 "LYS" "CLYS" } >>> { 0 "MET" "NMET" } { 1 "MET" "CMET" } >>> { 0 "PHE" "NPHE" } { 1 "PHE" "CPHE" } >>> { 0 "PRO" "NPRO" } { 1 "PRO" "CPRO" } >>> { 0 "SER" "NSER" } { 1 "SER" "CSER" } >>> { 0 "THR" "NTHR" } { 1 "THR" "CTHR" } >>> { 0 "TRP" "NTRP" } { 1 "TRP" "CTRP" } >>> { 0 "TYR" "NTYR" } { 1 "TYR" "CTYR" } >>> { 0 "VAL" "NVAL" } { 1 "VAL" "CVAL" } >>> { 0 "HIS" "NHIS" } { 1 "HIS" "CHIS" } >>> { 0 "GUA" "DG5" } { 1 "GUA" "DG3" } { "GUA" "DG" } >>> { 0 "ADE" "DA5" } { 1 "ADE" "DA3" } { "ADE" "DA" } >>> { 0 "CYT" "DC5" } { 1 "CYT" "DC3" } { "CYT" "DC" } >>> { 0 "THY" "DT5" } { 1 "THY" "DT3" } { "THY" "DT" } >>> { 0 "G" "DG5" } { 1 "G" "DG3" } { "G" "DG" } { "GN" "DGN" } >>> { 0 "A" "DA5" } { 1 "A" "DA3" } { "A" "DA" } { "AN" "DAN" } >>> { 0 "C" "DC5" } { 1 "C" "DC3" } { "C" "DC" } { "CN" "DCN" } >>> { 0 "T" "DT5" } { 1 "T" "DT3" } { "T" "DT" } { "TN" "DTN" } >>> { 0 "C5" "DC5" } >>> { 0 "G5" "DG5" } >>> { 0 "A5" "DA5" } >>> { 0 "T5" "DT5" } >>> { 1 "C3" "DC3" } >>> { 1 "G3" "DG3" } >>> { 1 "A3" "DA3" } >>> { 1 "T3" "DT3" } >>> >>> } >>> >>> addPdbAtomMap { >>> { "O5*" "O5'" } >>> { "C5*" "C5'" } >>> { "C4*" "C4'" } >>> { "O4*" "O4'" } >>> { "C3*" "C3'" } >>> { "O3*" "O3'" } >>> { "C2*" "C2'" } >>> { "C1*" "C1'" } >>> { "C5M" "C7" } >>> { "H1*" "H1'" } >>> { "H2*1" "H2'1" } >>> { "H2*2" "H2'2" } >>> { "H3*" "H3'" } >>> { "H4*" "H4'" } >>> { "H5*1" "H5'1" } >>> { "H5*2" "H5'2" } >>> # old ff atom names -> new >>> { "O1'" "O4'" } >>> { "OA" "O1P" } >>> { "OB" "O2P" } >>> } >>> >>> >>> # >>> # assumed that most often proteins use HIE >>> # >>> NHIS = NHIE >>> HIS = HIE >>> CHIS = CHIE >> >> loadamberparams /nfs/01/osu6030/libs/CY3.frcmod Loading parameters: /nfs/01/osu6030/libs/CY3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/CY3.lib Loading library: /nfs/01/osu6030/libs/CY3.lib Loading: CY3 >> loadamberparams /nfs/01/osu6030/libs/LY3.frcmod Loading parameters: /nfs/01/osu6030/libs/LY3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/LY3.lib Loading library: /nfs/01/osu6030/libs/LY3.lib Loading: LY3 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK0.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK0.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK0.lib Loading library: /nfs/01/osu6030/libs/linkers/LK0.lib Loading: LK0 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK1.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK1.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK1.lib Loading library: /nfs/01/osu6030/libs/linkers/LK1.lib Loading: LK1 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK2.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK2.lib Loading library: /nfs/01/osu6030/libs/linkers/LK2.lib Loading: LK2 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK3.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK3.lib Loading library: /nfs/01/osu6030/libs/linkers/LK3.lib Loading: LK3 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK4.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK4.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK4.lib Loading library: /nfs/01/osu6030/libs/linkers/LK4.lib Loading: LK4 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK5.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK5.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK5.lib Loading library: /nfs/01/osu6030/libs/linkers/LK5.lib Loading: LK5 >> loadamberparams /nfs/01/osu6030/libs/linkers/PG1.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG1.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/PG1.lib Loading library: /nfs/01/osu6030/libs/linkers/PG1.lib Loading: PG1 >> loadamberparams /nfs/01/osu6030/libs/linkers/PG2.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/PG2.lib Loading library: /nfs/01/osu6030/libs/linkers/PG2.lib Loading: PG2 >> loadamberparams /nfs/01/osu6030/libs/linkers/PG3.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/PG3.lib Loading library: /nfs/01/osu6030/libs/linkers/PG3.lib Loading: PG3 >> loadamberparams /nfs/01/osu6030/libs/linkers/PG4.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG4.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/PG4.lib Loading library: /nfs/01/osu6030/libs/linkers/PG4.lib Loading: PG4 >> loadamberparams /nfs/01/osu6030/libs/linkers/PG5.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG5.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/PG5.lib Loading library: /nfs/01/osu6030/libs/linkers/PG5.lib Loading: PG5 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4S0.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S0.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4S0.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S0.lib Loading: 4S0 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4S1.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S1.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4S1.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S1.lib Loading: 4S1 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4S2.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4S2.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S2.lib Loading: 4S2 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4S3.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4S3.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S3.lib Loading: 4S3 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4O0.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4O0.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4O0.lib Loading library: /nfs/01/osu6030/libs/TAMs/4O0.lib Loading: 4O0 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4O1.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4O1.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4O1.lib Loading library: /nfs/01/osu6030/libs/TAMs/4O1.lib Loading: 4O1 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4O2.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4O2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4O2.lib Loading library: /nfs/01/osu6030/libs/TAMs/4O2.lib Loading: 4O2 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4O3.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4O3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4O3.lib Loading library: /nfs/01/osu6030/libs/TAMs/4O3.lib Loading: 4O3 >> loadamberparams /nfs/01/osu6030/libs/linkers/linktoCYS.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/linktoCYS.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadamberparams /nfs/01/osu6030/libs/linkers/linktoLYS.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/linktoLYS.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here > > > p = loadpdb test.pdb Loading PDB file: ./test.pdb Enter zPdbReadScan from call depth 0. Exit zPdbReadScan from call depth 0. Matching PDB residue names to LEaP variables. Mapped residue ILE, term: Terminal/beginning, seq. number: 0 to: NILE. (Residue 1: ILE, Nonterminal, was not found in name map.) (Residue 2: ILE, Nonterminal, was not found in name map.) (Residue 3: ALA, Nonterminal, was not found in name map.) (Residue 4: THR, Nonterminal, was not found in name map.) (Residue 5: LYS, Nonterminal, was not found in name map.) (Residue 6: ASN, Nonterminal, was not found in name map.) (Residue 7: GLY, Nonterminal, was not found in name map.) (Residue 8: LYS, Nonterminal, was not found in name map.) (Residue 9: VAL, Nonterminal, was not found in name map.) (Residue 10: ARG, Nonterminal, was not found in name map.) (Residue 11: GLY, Nonterminal, was not found in name map.) (Residue 12: MET, Nonterminal, was not found in name map.) (Residue 13: GLN, Nonterminal, was not found in name map.) (Residue 14: LEU, Nonterminal, was not found in name map.) (Residue 15: THR, Nonterminal, was not found in name map.) (Residue 16: VAL, Nonterminal, was not found in name map.) (Residue 17: PHE, Nonterminal, was not found in name map.) (Residue 18: GLY, Nonterminal, was not found in name map.) (Residue 19: GLY, Nonterminal, was not found in name map.) (Residue 20: THR, Nonterminal, was not found in name map.) (Residue 21: VAL, Nonterminal, was not found in name map.) (Residue 22: THR, Nonterminal, was not found in name map.) (Residue 23: ALA, Nonterminal, was not found in name map.) (Residue 24: PHE, Nonterminal, was not found in name map.) (Residue 25: LEU, Nonterminal, was not found in name map.) (Residue 26: GLY, Nonterminal, was not found in name map.) (Residue 27: ILE, Nonterminal, was not found in name map.) (Residue 28: PRO, Nonterminal, was not found in name map.) (Residue 29: TYR, Nonterminal, was not found in name map.) (Residue 30: ALA, Nonterminal, was not found in name map.) (Residue 31: GLN, Nonterminal, was not found in name map.) (Residue 32: PRO, Nonterminal, was not found in name map.) (Residue 33: PRO, Nonterminal, was not found in name map.) (Residue 34: LEU, Nonterminal, was not found in name map.) (Residue 35: GLY, Nonterminal, was not found in name map.) (Residue 36: ARG, Nonterminal, was not found in name map.) (Residue 37: LEU, Nonterminal, was not found in name map.) (Residue 38: ARG, Nonterminal, was not found in name map.) (Residue 39: PHE, Nonterminal, was not found in name map.) (Residue 40: LYS, Nonterminal, was not found in name map.) (Residue 41: LYS, Nonterminal, was not found in name map.) (Residue 42: PRO, Nonterminal, was not found in name map.) (Residue 43: GLN, Nonterminal, was not found in name map.) (Residue 44: SER, Nonterminal, was not found in name map.) (Residue 45: LEU, Nonterminal, was not found in name map.) (Residue 46: THR, Nonterminal, was not found in name map.) (Residue 47: LYS, Nonterminal, was not found in name map.) (Residue 48: TRP, Nonterminal, was not found in name map.) (Residue 49: SER, Nonterminal, was not found in name map.) (Residue 50: ASP, Nonterminal, was not found in name map.) (Residue 51: ILE, Nonterminal, was not found in name map.) (Residue 52: TRP, Nonterminal, was not found in name map.) (Residue 53: ASN, Nonterminal, was not found in name map.) (Residue 54: ALA, Nonterminal, was not found in name map.) (Residue 55: THR, Nonterminal, was not found in name map.) (Residue 56: LYS, Nonterminal, was not found in name map.) (Residue 57: TYR, Nonterminal, was not found in name map.) (Residue 58: ALA, Nonterminal, was not found in name map.) (Residue 59: ASN, Nonterminal, was not found in name map.) (Residue 60: SER, Nonterminal, was not found in name map.) (Residue 61: CYX, Nonterminal, was not found in name map.) (Residue 62: CY3, Nonterminal, was not found in name map.) (Residue 63: GLN, Nonterminal, was not found in name map.) (Residue 64: ASN, Nonterminal, was not found in name map.) (Residue 65: ILE, Nonterminal, was not found in name map.) (Residue 66: ASP, Nonterminal, was not found in name map.) (Residue 67: GLN, Nonterminal, was not found in name map.) (Residue 68: SER, Nonterminal, was not found in name map.) (Residue 69: PHE, Nonterminal, was not found in name map.) (Residue 70: PRO, Nonterminal, was not found in name map.) (Residue 71: GLY, Nonterminal, was not found in name map.) (Residue 72: PHE, Nonterminal, was not found in name map.) (Residue 73: HID, Nonterminal, was not found in name map.) (Residue 74: GLY, Nonterminal, was not found in name map.) (Residue 75: SER, Nonterminal, was not found in name map.) (Residue 76: GLU, Nonterminal, was not found in name map.) (Residue 77: MET, Nonterminal, was not found in name map.) (Residue 78: TRP, Nonterminal, was not found in name map.) (Residue 79: ASN, Nonterminal, was not found in name map.) (Residue 80: PRO, Nonterminal, was not found in name map.) (Residue 81: ASN, Nonterminal, was not found in name map.) (Residue 82: THR, Nonterminal, was not found in name map.) (Residue 83: ASP, Nonterminal, was not found in name map.) (Residue 84: LEU, Nonterminal, was not found in name map.) (Residue 85: SER, Nonterminal, was not found in name map.) (Residue 86: GLU, Nonterminal, was not found in name map.) (Residue 87: ASP, Nonterminal, was not found in name map.) (Residue 88: CYX, Nonterminal, was not found in name map.) (Residue 89: LEU, Nonterminal, was not found in name map.) (Residue 90: TYR, Nonterminal, was not found in name map.) (Residue 91: LEU, Nonterminal, was not found in name map.) (Residue 92: ASN, Nonterminal, was not found in name map.) (Residue 93: VAL, Nonterminal, was not found in name map.) (Residue 94: TRP, Nonterminal, was not found in name map.) (Residue 95: ILE, Nonterminal, was not found in name map.) (Residue 96: PRO, Nonterminal, was not found in name map.) (Residue 97: ALA, Nonterminal, was not found in name map.) (Residue 98: PRO, Nonterminal, was not found in name map.) (Residue 99: LYS, Nonterminal, was not found in name map.) (Residue 100: PRO, Nonterminal, was not found in name map.) (Residue 101: LYS, Nonterminal, was not found in name map.) (Residue 102: ASN, Nonterminal, was not found in name map.) (Residue 103: ALA, Nonterminal, was not found in name map.) (Residue 104: THR, Nonterminal, was not found in name map.) (Residue 105: VAL, Nonterminal, was not found in name map.) (Residue 106: LEU, Nonterminal, was not found in name map.) (Residue 107: ILE, Nonterminal, was not found in name map.) (Residue 108: TRP, Nonterminal, was not found in name map.) (Residue 109: ILE, Nonterminal, was not found in name map.) (Residue 110: TYR, Nonterminal, was not found in name map.) (Residue 111: GLY, Nonterminal, was not found in name map.) (Residue 112: GLY, Nonterminal, was not found in name map.) (Residue 113: GLY, Nonterminal, was not found in name map.) (Residue 114: PHE, Nonterminal, was not found in name map.) (Residue 115: GLN, Nonterminal, was not found in name map.) (Residue 116: THR, Nonterminal, was not found in name map.) (Residue 117: GLY, Nonterminal, was not found in name map.) (Residue 118: THR, Nonterminal, was not found in name map.) (Residue 119: SER, Nonterminal, was not found in name map.) (Residue 120: SER, Nonterminal, was not found in name map.) (Residue 121: LEU, Nonterminal, was not found in name map.) (Residue 122: HID, Nonterminal, was not found in name map.) (Residue 123: VAL, Nonterminal, was not found in name map.) (Residue 124: TYR, Nonterminal, was not found in name map.) (Residue 125: ASP, Nonterminal, was not found in name map.) (Residue 126: GLY, Nonterminal, was not found in name map.) (Residue 127: LYS, Nonterminal, was not found in name map.) (Residue 128: PHE, Nonterminal, was not found in name map.) (Residue 129: LEU, Nonterminal, was not found in name map.) (Residue 130: ALA, Nonterminal, was not found in name map.) (Residue 131: ARG, Nonterminal, was not found in name map.) (Residue 132: VAL, Nonterminal, was not found in name map.) (Residue 133: GLU, Nonterminal, was not found in name map.) (Residue 134: ARG, Nonterminal, was not found in name map.) (Residue 135: VAL, Nonterminal, was not found in name map.) (Residue 136: ILE, Nonterminal, was not found in name map.) (Residue 137: VAL, Nonterminal, was not found in name map.) (Residue 138: VAL, Nonterminal, was not found in name map.) (Residue 139: SER, Nonterminal, was not found in name map.) (Residue 140: MET, Nonterminal, was not found in name map.) (Residue 141: ASN, Nonterminal, was not found in name map.) (Residue 142: TYR, Nonterminal, was not found in name map.) (Residue 143: ARG, Nonterminal, was not found in name map.) (Residue 144: VAL, Nonterminal, was not found in name map.) (Residue 145: GLY, Nonterminal, was not found in name map.) (Residue 146: ALA, Nonterminal, was not found in name map.) (Residue 147: LEU, Nonterminal, was not found in name map.) (Residue 148: GLY, Nonterminal, was not found in name map.) (Residue 149: PHE, Nonterminal, was not found in name map.) (Residue 150: LEU, Nonterminal, was not found in name map.) (Residue 151: ALA, Nonterminal, was not found in name map.) (Residue 152: LEU, Nonterminal, was not found in name map.) (Residue 153: PRO, Nonterminal, was not found in name map.) (Residue 154: GLY, Nonterminal, was not found in name map.) (Residue 155: ASN, Nonterminal, was not found in name map.) (Residue 156: PRO, Nonterminal, was not found in name map.) (Residue 157: GLU, Nonterminal, was not found in name map.) (Residue 158: ALA, Nonterminal, was not found in name map.) (Residue 159: PRO, Nonterminal, was not found in name map.) (Residue 160: GLY, Nonterminal, was not found in name map.) (Residue 161: ASN, Nonterminal, was not found in name map.) (Residue 162: MET, Nonterminal, was not found in name map.) (Residue 163: GLY, Nonterminal, was not found in name map.) (Residue 164: LEU, Nonterminal, was not found in name map.) (Residue 165: PHE, Nonterminal, was not found in name map.) (Residue 166: ASP, Nonterminal, was not found in name map.) (Residue 167: GLN, Nonterminal, was not found in name map.) (Residue 168: GLN, Nonterminal, was not found in name map.) (Residue 169: LEU, Nonterminal, was not found in name map.) (Residue 170: ALA, Nonterminal, was not found in name map.) (Residue 171: LEU, Nonterminal, was not found in name map.) (Residue 172: GLN, Nonterminal, was not found in name map.) (Residue 173: TRP, Nonterminal, was not found in name map.) (Residue 174: VAL, Nonterminal, was not found in name map.) (Residue 175: GLN, Nonterminal, was not found in name map.) (Residue 176: LYS, Nonterminal, was not found in name map.) (Residue 177: ASN, Nonterminal, was not found in name map.) (Residue 178: ILE, Nonterminal, was not found in name map.) (Residue 179: ALA, Nonterminal, was not found in name map.) (Residue 180: ALA, Nonterminal, was not found in name map.) (Residue 181: PHE, Nonterminal, was not found in name map.) (Residue 182: GLY, Nonterminal, was not found in name map.) (Residue 183: GLY, Nonterminal, was not found in name map.) (Residue 184: ASN, Nonterminal, was not found in name map.) (Residue 185: PRO, Nonterminal, was not found in name map.) (Residue 186: LYS, Nonterminal, was not found in name map.) (Residue 187: SER, Nonterminal, was not found in name map.) (Residue 188: VAL, Nonterminal, was not found in name map.) (Residue 189: THR, Nonterminal, was not found in name map.) (Residue 190: LEU, Nonterminal, was not found in name map.) (Residue 191: PHE, Nonterminal, was not found in name map.) (Residue 192: GLY, Nonterminal, was not found in name map.) (Residue 193: GLU, Nonterminal, was not found in name map.) (Residue 194: SER, Nonterminal, was not found in name map.) (Residue 195: ALA, Nonterminal, was not found in name map.) (Residue 196: GLY, Nonterminal, was not found in name map.) (Residue 197: ALA, Nonterminal, was not found in name map.) (Residue 198: ALA, Nonterminal, was not found in name map.) (Residue 199: SER, Nonterminal, was not found in name map.) (Residue 200: VAL, Nonterminal, was not found in name map.) (Residue 201: SER, Nonterminal, was not found in name map.) (Residue 202: LEU, Nonterminal, was not found in name map.) (Residue 203: HID, Nonterminal, was not found in name map.) (Residue 204: LEU, Nonterminal, was not found in name map.) (Residue 205: LEU, Nonterminal, was not found in name map.) (Residue 206: SER, Nonterminal, was not found in name map.) (Residue 207: PRO, Nonterminal, was not found in name map.) (Residue 208: GLY, Nonterminal, was not found in name map.) (Residue 209: SER, Nonterminal, was not found in name map.) (Residue 210: HID, Nonterminal, was not found in name map.) (Residue 211: SER, Nonterminal, was not found in name map.) (Residue 212: LEU, Nonterminal, was not found in name map.) (Residue 213: PHE, Nonterminal, was not found in name map.) (Residue 214: THR, Nonterminal, was not found in name map.) (Residue 215: ARG, Nonterminal, was not found in name map.) (Residue 216: ALA, Nonterminal, was not found in name map.) (Residue 217: ILE, Nonterminal, was not found in name map.) (Residue 218: LEU, Nonterminal, was not found in name map.) (Residue 219: GLN, Nonterminal, was not found in name map.) (Residue 220: SER, Nonterminal, was not found in name map.) (Residue 221: GLY, Nonterminal, was not found in name map.) (Residue 222: SER, Nonterminal, was not found in name map.) (Residue 223: PHE, Nonterminal, was not found in name map.) (Residue 224: ASN, Nonterminal, was not found in name map.) (Residue 225: ALA, Nonterminal, was not found in name map.) (Residue 226: PRO, Nonterminal, was not found in name map.) (Residue 227: TRP, Nonterminal, was not found in name map.) (Residue 228: ALA, Nonterminal, was not found in name map.) (Residue 229: VAL, Nonterminal, was not found in name map.) (Residue 230: THR, Nonterminal, was not found in name map.) (Residue 231: SER, Nonterminal, was not found in name map.) (Residue 232: LEU, Nonterminal, was not found in name map.) (Residue 233: TYR, Nonterminal, was not found in name map.) (Residue 234: GLU, Nonterminal, was not found in name map.) (Residue 235: ALA, Nonterminal, was not found in name map.) (Residue 236: ARG, Nonterminal, was not found in name map.) (Residue 237: ASN, Nonterminal, was not found in name map.) (Residue 238: ARG, Nonterminal, was not found in name map.) (Residue 239: THR, Nonterminal, was not found in name map.) (Residue 240: LEU, Nonterminal, was not found in name map.) (Residue 241: ASN, Nonterminal, was not found in name map.) (Residue 242: LEU, Nonterminal, was not found in name map.) (Residue 243: ALA, Nonterminal, was not found in name map.) (Residue 244: LYS, Nonterminal, was not found in name map.) (Residue 245: LEU, Nonterminal, was not found in name map.) (Residue 246: THR, Nonterminal, was not found in name map.) (Residue 247: GLY, Nonterminal, was not found in name map.) (Residue 248: CYX, Nonterminal, was not found in name map.) (Residue 249: SER, Nonterminal, was not found in name map.) (Residue 250: ARG, Nonterminal, was not found in name map.) (Residue 251: GLU, Nonterminal, was not found in name map.) (Residue 252: ASN, Nonterminal, was not found in name map.) (Residue 253: GLU, Nonterminal, was not found in name map.) (Residue 254: THR, Nonterminal, was not found in name map.) (Residue 255: GLU, Nonterminal, was not found in name map.) (Residue 256: ILE, Nonterminal, was not found in name map.) (Residue 257: ILE, Nonterminal, was not found in name map.) (Residue 258: LYS, Nonterminal, was not found in name map.) (Residue 259: CYX, Nonterminal, was not found in name map.) (Residue 260: LEU, Nonterminal, was not found in name map.) (Residue 261: ARG, Nonterminal, was not found in name map.) (Residue 262: ASN, Nonterminal, was not found in name map.) (Residue 263: LYS, Nonterminal, was not found in name map.) (Residue 264: ASP, Nonterminal, was not found in name map.) (Residue 265: PRO, Nonterminal, was not found in name map.) (Residue 266: GLN, Nonterminal, was not found in name map.) (Residue 267: GLU, Nonterminal, was not found in name map.) (Residue 268: ILE, Nonterminal, was not found in name map.) (Residue 269: LEU, Nonterminal, was not found in name map.) (Residue 270: LEU, Nonterminal, was not found in name map.) (Residue 271: ASN, Nonterminal, was not found in name map.) (Residue 272: GLU, Nonterminal, was not found in name map.) (Residue 273: ALA, Nonterminal, was not found in name map.) (Residue 274: PHE, Nonterminal, was not found in name map.) (Residue 275: VAL, Nonterminal, was not found in name map.) (Residue 276: VAL, Nonterminal, was not found in name map.) (Residue 277: PRO, Nonterminal, was not found in name map.) (Residue 278: TYR, Nonterminal, was not found in name map.) (Residue 279: GLY, Nonterminal, was not found in name map.) (Residue 280: THR, Nonterminal, was not found in name map.) (Residue 281: PRO, Nonterminal, was not found in name map.) (Residue 282: LEU, Nonterminal, was not found in name map.) (Residue 283: SER, Nonterminal, was not found in name map.) (Residue 284: VAL, Nonterminal, was not found in name map.) (Residue 285: ASN, Nonterminal, was not found in name map.) (Residue 286: PHE, Nonterminal, was not found in name map.) (Residue 287: GLY, Nonterminal, was not found in name map.) (Residue 288: PRO, Nonterminal, was not found in name map.) (Residue 289: THR, Nonterminal, was not found in name map.) (Residue 290: VAL, Nonterminal, was not found in name map.) (Residue 291: ASP, Nonterminal, was not found in name map.) (Residue 292: GLY, Nonterminal, was not found in name map.) (Residue 293: ASP, Nonterminal, was not found in name map.) (Residue 294: PHE, Nonterminal, was not found in name map.) (Residue 295: LEU, Nonterminal, was not found in name map.) (Residue 296: THR, Nonterminal, was not found in name map.) (Residue 297: ASP, Nonterminal, was not found in name map.) (Residue 298: MET, Nonterminal, was not found in name map.) (Residue 299: PRO, Nonterminal, was not found in name map.) (Residue 300: ASP, Nonterminal, was not found in name map.) (Residue 301: ILE, Nonterminal, was not found in name map.) (Residue 302: LEU, Nonterminal, was not found in name map.) (Residue 303: LEU, Nonterminal, was not found in name map.) (Residue 304: GLU, Nonterminal, was not found in name map.) (Residue 305: LEU, Nonterminal, was not found in name map.) (Residue 306: GLY, Nonterminal, was not found in name map.) (Residue 307: GLN, Nonterminal, was not found in name map.) (Residue 308: PHE, Nonterminal, was not found in name map.) (Residue 309: LYS, Nonterminal, was not found in name map.) (Residue 310: LYS, Nonterminal, was not found in name map.) (Residue 311: THR, Nonterminal, was not found in name map.) (Residue 312: GLN, Nonterminal, was not found in name map.) (Residue 313: ILE, Nonterminal, was not found in name map.) (Residue 314: LEU, Nonterminal, was not found in name map.) (Residue 315: VAL, Nonterminal, was not found in name map.) (Residue 316: GLY, Nonterminal, was not found in name map.) (Residue 317: VAL, Nonterminal, was not found in name map.) (Residue 318: ASN, Nonterminal, was not found in name map.) (Residue 319: LYS, Nonterminal, was not found in name map.) (Residue 320: ASP, Nonterminal, was not found in name map.) (Residue 321: GLU, Nonterminal, was not found in name map.) (Residue 322: GLY, Nonterminal, was not found in name map.) (Residue 323: THR, Nonterminal, was not found in name map.) (Residue 324: ALA, Nonterminal, was not found in name map.) (Residue 325: PHE, Nonterminal, was not found in name map.) (Residue 326: LEU, Nonterminal, was not found in name map.) (Residue 327: VAL, Nonterminal, was not found in name map.) (Residue 328: TYR, Nonterminal, was not found in name map.) (Residue 329: GLY, Nonterminal, was not found in name map.) (Residue 330: ALA, Nonterminal, was not found in name map.) (Residue 331: PRO, Nonterminal, was not found in name map.) (Residue 332: GLY, Nonterminal, was not found in name map.) (Residue 333: PHE, Nonterminal, was not found in name map.) (Residue 334: SER, Nonterminal, was not found in name map.) (Residue 335: LYS, Nonterminal, was not found in name map.) (Residue 336: ASP, Nonterminal, was not found in name map.) (Residue 337: ASN, Nonterminal, was not found in name map.) (Residue 338: ASN, Nonterminal, was not found in name map.) (Residue 339: SER, Nonterminal, was not found in name map.) (Residue 340: ILE, Nonterminal, was not found in name map.) (Residue 341: ILE, Nonterminal, was not found in name map.) (Residue 342: THR, Nonterminal, was not found in name map.) (Residue 343: ARG, Nonterminal, was not found in name map.) (Residue 344: LYS, Nonterminal, was not found in name map.) (Residue 345: GLU, Nonterminal, was not found in name map.) (Residue 346: PHE, Nonterminal, was not found in name map.) (Residue 347: GLN, Nonterminal, was not found in name map.) (Residue 348: GLU, Nonterminal, was not found in name map.) (Residue 349: GLY, Nonterminal, was not found in name map.) (Residue 350: LEU, Nonterminal, was not found in name map.) (Residue 351: LYS, Nonterminal, was not found in name map.) (Residue 352: ILE, Nonterminal, was not found in name map.) (Residue 353: PHE, Nonterminal, was not found in name map.) (Residue 354: PHE, Nonterminal, was not found in name map.) (Residue 355: PRO, Nonterminal, was not found in name map.) (Residue 356: GLY, Nonterminal, was not found in name map.) (Residue 357: VAL, Nonterminal, was not found in name map.) (Residue 358: SER, Nonterminal, was not found in name map.) (Residue 359: GLU, Nonterminal, was not found in name map.) (Residue 360: PHE, Nonterminal, was not found in name map.) (Residue 361: GLY, Nonterminal, was not found in name map.) (Residue 362: LYS, Nonterminal, was not found in name map.) (Residue 363: GLU, Nonterminal, was not found in name map.) (Residue 364: SER, Nonterminal, was not found in name map.) (Residue 365: ILE, Nonterminal, was not found in name map.) (Residue 366: LEU, Nonterminal, was not found in name map.) (Residue 367: PHE, Nonterminal, was not found in name map.) (Residue 368: HID, Nonterminal, was not found in name map.) (Residue 369: TYR, Nonterminal, was not found in name map.) (Residue 370: THR, Nonterminal, was not found in name map.) (Residue 371: ASP, Nonterminal, was not found in name map.) (Residue 372: TRP, Nonterminal, was not found in name map.) (Residue 373: VAL, Nonterminal, was not found in name map.) (Residue 374: ASP, Nonterminal, was not found in name map.) (Residue 375: ASP, Nonterminal, was not found in name map.) (Residue 376: GLN, Nonterminal, was not found in name map.) (Residue 377: ARG, Nonterminal, was not found in name map.) (Residue 378: PRO, Nonterminal, was not found in name map.) (Residue 379: GLU, Nonterminal, was not found in name map.) (Residue 380: ASN, Nonterminal, was not found in name map.) (Residue 381: TYR, Nonterminal, was not found in name map.) (Residue 382: ARG, Nonterminal, was not found in name map.) (Residue 383: GLU, Nonterminal, was not found in name map.) (Residue 384: ALA, Nonterminal, was not found in name map.) (Residue 385: LEU, Nonterminal, was not found in name map.) (Residue 386: GLY, Nonterminal, was not found in name map.) (Residue 387: ASP, Nonterminal, was not found in name map.) (Residue 388: VAL, Nonterminal, was not found in name map.) (Residue 389: VAL, Nonterminal, was not found in name map.) (Residue 390: GLY, Nonterminal, was not found in name map.) (Residue 391: ASP, Nonterminal, was not found in name map.) (Residue 392: TYR, Nonterminal, was not found in name map.) (Residue 393: ASN, Nonterminal, was not found in name map.) (Residue 394: PHE, Nonterminal, was not found in name map.) (Residue 395: ILE, Nonterminal, was not found in name map.) (Residue 396: CYX, Nonterminal, was not found in name map.) (Residue 397: PRO, Nonterminal, was not found in name map.) (Residue 398: ALA, Nonterminal, was not found in name map.) (Residue 399: LEU, Nonterminal, was not found in name map.) (Residue 400: GLU, Nonterminal, was not found in name map.) (Residue 401: PHE, Nonterminal, was not found in name map.) (Residue 402: THR, Nonterminal, was not found in name map.) (Residue 403: LYS, Nonterminal, was not found in name map.) (Residue 404: LYS, Nonterminal, was not found in name map.) (Residue 405: PHE, Nonterminal, was not found in name map.) (Residue 406: SER, Nonterminal, was not found in name map.) (Residue 407: GLU, Nonterminal, was not found in name map.) (Residue 408: TRP, Nonterminal, was not found in name map.) (Residue 409: GLY, Nonterminal, was not found in name map.) (Residue 410: ASN, Nonterminal, was not found in name map.) (Residue 411: ASN, Nonterminal, was not found in name map.) (Residue 412: ALA, Nonterminal, was not found in name map.) (Residue 413: PHE, Nonterminal, was not found in name map.) (Residue 414: PHE, Nonterminal, was not found in name map.) (Residue 415: TYR, Nonterminal, was not found in name map.) (Residue 416: TYR, Nonterminal, was not found in name map.) (Residue 417: PHE, Nonterminal, was not found in name map.) (Residue 418: GLU, Nonterminal, was not found in name map.) (Residue 419: HIE, Nonterminal, was not found in name map.) (Residue 420: ARG, Nonterminal, was not found in name map.) (Residue 421: SER, Nonterminal, was not found in name map.) (Residue 422: SER, Nonterminal, was not found in name map.) (Residue 423: LYS, Nonterminal, was not found in name map.) (Residue 424: LEU, Nonterminal, was not found in name map.) (Residue 425: PRO, Nonterminal, was not found in name map.) (Residue 426: TRP, Nonterminal, was not found in name map.) (Residue 427: PRO, Nonterminal, was not found in name map.) (Residue 428: GLU, Nonterminal, was not found in name map.) (Residue 429: TRP, Nonterminal, was not found in name map.) (Residue 430: MET, Nonterminal, was not found in name map.) (Residue 431: GLY, Nonterminal, was not found in name map.) (Residue 432: VAL, Nonterminal, was not found in name map.) (Residue 433: MET, Nonterminal, was not found in name map.) (Residue 434: HID, Nonterminal, was not found in name map.) (Residue 435: GLY, Nonterminal, was not found in name map.) (Residue 436: TYR, Nonterminal, was not found in name map.) (Residue 437: GLU, Nonterminal, was not found in name map.) (Residue 438: ILE, Nonterminal, was not found in name map.) (Residue 439: GLU, Nonterminal, was not found in name map.) (Residue 440: PHE, Nonterminal, was not found in name map.) (Residue 441: VAL, Nonterminal, was not found in name map.) (Residue 442: PHE, Nonterminal, was not found in name map.) (Residue 443: GLY, Nonterminal, was not found in name map.) (Residue 444: LEU, Nonterminal, was not found in name map.) (Residue 445: PRO, Nonterminal, was not found in name map.) (Residue 446: LEU, Nonterminal, was not found in name map.) (Residue 447: GLU, Nonterminal, was not found in name map.) (Residue 448: ARG, Nonterminal, was not found in name map.) (Residue 449: ARG, Nonterminal, was not found in name map.) (Residue 450: ASP, Nonterminal, was not found in name map.) (Residue 451: GLN, Nonterminal, was not found in name map.) (Residue 452: TYR, Nonterminal, was not found in name map.) (Residue 453: THR, Nonterminal, was not found in name map.) (Residue 454: LYS, Nonterminal, was not found in name map.) (Residue 455: ALA, Nonterminal, was not found in name map.) (Residue 456: GLU, Nonterminal, was not found in name map.) (Residue 457: GLU, Nonterminal, was not found in name map.) (Residue 458: ILE, Nonterminal, was not found in name map.) (Residue 459: LEU, Nonterminal, was not found in name map.) (Residue 460: SER, Nonterminal, was not found in name map.) (Residue 461: ARG, Nonterminal, was not found in name map.) (Residue 462: SER, Nonterminal, was not found in name map.) (Residue 463: ILE, Nonterminal, was not found in name map.) (Residue 464: VAL, Nonterminal, was not found in name map.) (Residue 465: LYS, Nonterminal, was not found in name map.) (Residue 466: ARG, Nonterminal, was not found in name map.) (Residue 467: TRP, Nonterminal, was not found in name map.) (Residue 468: ALA, Nonterminal, was not found in name map.) (Residue 469: ASN, Nonterminal, was not found in name map.) (Residue 470: PHE, Nonterminal, was not found in name map.) (Residue 471: ALA, Nonterminal, was not found in name map.) (Residue 472: LYS, Nonterminal, was not found in name map.) (Residue 473: TYR, Nonterminal, was not found in name map.) (Residue 474: GLY, Nonterminal, was not found in name map.) (Residue 475: ASN, Nonterminal, was not found in name map.) (Residue 476: PRO, Nonterminal, was not found in name map.) (Residue 477: GLN, Nonterminal, was not found in name map.) (Residue 478: GLU, Nonterminal, was not found in name map.) (Residue 479: THR, Nonterminal, was not found in name map.) (Residue 480: GLN, Nonterminal, was not found in name map.) (Residue 481: ASN, Nonterminal, was not found in name map.) (Residue 482: GLN, Nonterminal, was not found in name map.) (Residue 483: SER, Nonterminal, was not found in name map.) (Residue 484: THR, Nonterminal, was not found in name map.) (Residue 485: SER, Nonterminal, was not found in name map.) (Residue 486: TRP, Nonterminal, was not found in name map.) (Residue 487: PRO, Nonterminal, was not found in name map.) (Residue 488: VAL, Nonterminal, was not found in name map.) (Residue 489: PHE, Nonterminal, was not found in name map.) (Residue 490: LYS, Nonterminal, was not found in name map.) (Residue 491: SER, Nonterminal, was not found in name map.) (Residue 492: THR, Nonterminal, was not found in name map.) (Residue 493: GLU, Nonterminal, was not found in name map.) (Residue 494: GLN, Nonterminal, was not found in name map.) (Residue 495: LYS, Nonterminal, was not found in name map.) (Residue 496: TYR, Nonterminal, was not found in name map.) (Residue 497: LEU, Nonterminal, was not found in name map.) (Residue 498: THR, Nonterminal, was not found in name map.) (Residue 499: LEU, Nonterminal, was not found in name map.) (Residue 500: ASN, Nonterminal, was not found in name map.) (Residue 501: THR, Nonterminal, was not found in name map.) (Residue 502: GLU, Nonterminal, was not found in name map.) (Residue 503: SER, Nonterminal, was not found in name map.) (Residue 504: THR, Nonterminal, was not found in name map.) (Residue 505: ARG, Nonterminal, was not found in name map.) (Residue 506: ILE, Nonterminal, was not found in name map.) (Residue 507: MET, Nonterminal, was not found in name map.) (Residue 508: THR, Nonterminal, was not found in name map.) (Residue 509: LYS, Nonterminal, was not found in name map.) (Residue 510: LEU, Nonterminal, was not found in name map.) (Residue 511: ARG, Nonterminal, was not found in name map.) (Residue 512: ALA, Nonterminal, was not found in name map.) (Residue 513: GLN, Nonterminal, was not found in name map.) (Residue 514: GLN, Nonterminal, was not found in name map.) (Residue 515: CYX, Nonterminal, was not found in name map.) (Residue 516: ARG, Nonterminal, was not found in name map.) (Residue 517: PHE, Nonterminal, was not found in name map.) (Residue 518: TRP, Nonterminal, was not found in name map.) (Residue 519: THR, Nonterminal, was not found in name map.) (Residue 520: SER, Nonterminal, was not found in name map.) (Residue 521: PHE, Nonterminal, was not found in name map.) (Residue 522: PHE, Nonterminal, was not found in name map.) (Residue 523: PRO, Nonterminal, was not found in name map.) (Residue 524: LYS, Nonterminal, was not found in name map.) Mapped residue VAL, term: Terminal/last, seq. number: 525 to: CVAL. (Residue 526: HOH, Terminal/last, was not found in name map.) Joining NILE - ILE Joining ILE - ILE Joining ILE - ALA Joining ALA - THR Joining THR - LYS Joining LYS - ASN Joining ASN - GLY Joining GLY - LYS Joining LYS - VAL Joining VAL - ARG Joining ARG - GLY Joining GLY - MET Joining MET - GLN Joining GLN - LEU Joining LEU - THR Joining THR - VAL Joining VAL - PHE Joining PHE - GLY Joining GLY - GLY Joining GLY - THR Joining THR - VAL Joining VAL - THR Joining THR - ALA Joining ALA - PHE Joining PHE - LEU Joining LEU - GLY Joining GLY - ILE Joining ILE - PRO Joining PRO - TYR Joining TYR - ALA Joining ALA - GLN Joining GLN - PRO Joining PRO - PRO Joining PRO - LEU Joining LEU - GLY Joining GLY - ARG Joining ARG - LEU Joining LEU - ARG Joining ARG - PHE Joining PHE - LYS Joining LYS - LYS Joining LYS - PRO Joining PRO - GLN Joining GLN - SER Joining SER - LEU Joining LEU - THR Joining THR - LYS Joining LYS - TRP Joining TRP - SER Joining SER - ASP Joining ASP - ILE Joining ILE - TRP Joining TRP - ASN Joining ASN - ALA Joining ALA - THR Joining THR - LYS Joining LYS - TYR Joining TYR - ALA Joining ALA - ASN Joining ASN - SER Joining SER - CYX Joining CYX - CY3 Joining CY3 - GLN Joining GLN - ASN Joining ASN - ILE Joining ILE - ASP Joining ASP - GLN Joining GLN - SER Joining SER - PHE Joining PHE - PRO Joining PRO - GLY Joining GLY - PHE Joining PHE - HID Joining HID - GLY Joining GLY - SER Joining SER - GLU Joining GLU - MET Joining MET - TRP Joining TRP - ASN Joining ASN - PRO Joining PRO - ASN Joining ASN - THR Joining THR - ASP Joining ASP - LEU Joining LEU - SER Joining SER - GLU Joining GLU - ASP Joining ASP - CYX Joining CYX - LEU Joining LEU - TYR Joining TYR - LEU Joining LEU - ASN Joining ASN - VAL Joining VAL - TRP Joining TRP - ILE Joining ILE - PRO Joining PRO - ALA Joining ALA - PRO Joining PRO - LYS Joining LYS - PRO Joining PRO - LYS Joining LYS - ASN Joining ASN - ALA Joining ALA - THR Joining THR - VAL Joining VAL - LEU Joining LEU - ILE Joining ILE - TRP Joining TRP - ILE Joining ILE - TYR Joining TYR - GLY Joining GLY - GLY Joining GLY - GLY Joining GLY - PHE Joining PHE - GLN Joining GLN - THR Joining THR - GLY Joining GLY - THR Joining THR - SER Joining SER - SER Joining SER - LEU Joining LEU - HID Joining HID - VAL Joining VAL - TYR Joining TYR - ASP Joining ASP - GLY Joining GLY - LYS Joining LYS - PHE Joining PHE - LEU Joining LEU - ALA Joining ALA - ARG Joining ARG - VAL Joining VAL - GLU Joining GLU - ARG Joining ARG - VAL Joining VAL - ILE Joining ILE - VAL Joining VAL - VAL Joining VAL - SER Joining SER - MET Joining MET - ASN Joining ASN - TYR Joining TYR - ARG Joining ARG - VAL Joining VAL - GLY Joining GLY - ALA Joining ALA - LEU Joining LEU - GLY Joining GLY - PHE Joining PHE - LEU Joining LEU - ALA Joining ALA - LEU Joining LEU - PRO Joining PRO - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - GLU Joining GLU - ALA Joining ALA - PRO Joining PRO - GLY Joining GLY - ASN Joining ASN - MET Joining MET - GLY Joining GLY - LEU Joining LEU - PHE Joining PHE - ASP Joining ASP - GLN Joining GLN - GLN Joining GLN - LEU Joining LEU - ALA Joining ALA - LEU Joining LEU - GLN Joining GLN - TRP Joining TRP - VAL Joining VAL - GLN Joining GLN - LYS Joining LYS - ASN Joining ASN - ILE Joining ILE - ALA Joining ALA - ALA Joining ALA - PHE Joining PHE - GLY Joining GLY - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - LYS Joining LYS - SER Joining SER - VAL Joining VAL - THR Joining THR - LEU Joining LEU - PHE Joining PHE - GLY Joining GLY - GLU Joining GLU - SER Joining SER - ALA Joining ALA - GLY Joining GLY - ALA Joining ALA - ALA Joining ALA - SER Joining SER - VAL Joining VAL - SER Joining SER - LEU Joining LEU - HID Joining HID - LEU Joining LEU - LEU Joining LEU - SER Joining SER - PRO Joining PRO - GLY Joining GLY - SER Joining SER - HID Joining HID - SER Joining SER - LEU Joining LEU - PHE Joining PHE - THR Joining THR - ARG Joining ARG - ALA Joining ALA - ILE Joining ILE - LEU Joining LEU - GLN Joining GLN - SER Joining SER - GLY Joining GLY - SER Joining SER - PHE Joining PHE - ASN Joining ASN - ALA Joining ALA - PRO Joining PRO - TRP Joining TRP - ALA Joining ALA - VAL Joining VAL - THR Joining THR - SER Joining SER - LEU Joining LEU - TYR Joining TYR - GLU Joining GLU - ALA Joining ALA - ARG Joining ARG - ASN Joining ASN - ARG Joining ARG - THR Joining THR - LEU Joining LEU - ASN Joining ASN - LEU Joining LEU - ALA Joining ALA - LYS Joining LYS - LEU Joining LEU - THR Joining THR - GLY Joining GLY - CYX Joining CYX - SER Joining SER - ARG Joining ARG - GLU Joining GLU - ASN Joining ASN - GLU Joining GLU - THR Joining THR - GLU Joining GLU - ILE Joining ILE - ILE Joining ILE - LYS Joining LYS - CYX Joining CYX - LEU Joining LEU - ARG Joining ARG - ASN Joining ASN - LYS Joining LYS - ASP Joining ASP - PRO Joining PRO - GLN Joining GLN - GLU Joining GLU - ILE Joining ILE - LEU Joining LEU - LEU Joining LEU - ASN Joining ASN - GLU Joining GLU - ALA Joining ALA - PHE Joining PHE - VAL Joining VAL - VAL Joining VAL - PRO Joining PRO - TYR Joining TYR - GLY Joining GLY - THR Joining THR - PRO Joining PRO - LEU Joining LEU - SER Joining SER - VAL Joining VAL - ASN Joining ASN - PHE Joining PHE - GLY Joining GLY - PRO Joining PRO - THR Joining THR - VAL Joining VAL - ASP Joining ASP - GLY Joining GLY - ASP Joining ASP - PHE Joining PHE - LEU Joining LEU - THR Joining THR - ASP Joining ASP - MET Joining MET - PRO Joining PRO - ASP Joining ASP - ILE Joining ILE - LEU Joining LEU - LEU Joining LEU - GLU Joining GLU - LEU Joining LEU - GLY Joining GLY - GLN Joining GLN - PHE Joining PHE - LYS Joining LYS - LYS Joining LYS - THR Joining THR - GLN Joining GLN - ILE Joining ILE - LEU Joining LEU - VAL Joining VAL - GLY Joining GLY - VAL Joining VAL - ASN Joining ASN - LYS Joining LYS - ASP Joining ASP - GLU Joining GLU - GLY Joining GLY - THR Joining THR - ALA Joining ALA - PHE Joining PHE - LEU Joining LEU - VAL Joining VAL - TYR Joining TYR - GLY Joining GLY - ALA Joining ALA - PRO Joining PRO - GLY Joining GLY - PHE Joining PHE - SER Joining SER - LYS Joining LYS - ASP Joining ASP - ASN Joining ASN - ASN Joining ASN - SER Joining SER - ILE Joining ILE - ILE Joining ILE - THR Joining THR - ARG Joining ARG - LYS Joining LYS - GLU Joining GLU - PHE Joining PHE - GLN Joining GLN - GLU Joining GLU - GLY Joining GLY - LEU Joining LEU - LYS Joining LYS - ILE Joining ILE - PHE Joining PHE - PHE Joining PHE - PRO Joining PRO - GLY Joining GLY - VAL Joining VAL - SER Joining SER - GLU Joining GLU - PHE Joining PHE - GLY Joining GLY - LYS Joining LYS - GLU Joining GLU - SER Joining SER - ILE Joining ILE - LEU Joining LEU - PHE Joining PHE - HID Joining HID - TYR Joining TYR - THR Joining THR - ASP Joining ASP - TRP Joining TRP - VAL Joining VAL - ASP Joining ASP - ASP Joining ASP - GLN Joining GLN - ARG Joining ARG - PRO Joining PRO - GLU Joining GLU - ASN Joining ASN - TYR Joining TYR - ARG Joining ARG - GLU Joining GLU - ALA Joining ALA - LEU Joining LEU - GLY Joining GLY - ASP Joining ASP - VAL Joining VAL - VAL Joining VAL - GLY Joining GLY - ASP Joining ASP - TYR Joining TYR - ASN Joining ASN - PHE Joining PHE - ILE Joining ILE - CYX Joining CYX - PRO Joining PRO - ALA Joining ALA - LEU Joining LEU - GLU Joining GLU - PHE Joining PHE - THR Joining THR - LYS Joining LYS - LYS Joining LYS - PHE Joining PHE - SER Joining SER - GLU Joining GLU - TRP Joining TRP - GLY Joining GLY - ASN Joining ASN - ASN Joining ASN - ALA Joining ALA - PHE Joining PHE - PHE Joining PHE - TYR Joining TYR - TYR Joining TYR - PHE Joining PHE - GLU Joining GLU - HIE Joining HIE - ARG Joining ARG - SER Joining SER - SER Joining SER - LYS Joining LYS - LEU Joining LEU - PRO Joining PRO - TRP Joining TRP - PRO Joining PRO - GLU Joining GLU - TRP Joining TRP - MET Joining MET - GLY Joining GLY - VAL Joining VAL - MET Joining MET - HID Joining HID - GLY Joining GLY - TYR Joining TYR - GLU Joining GLU - ILE Joining ILE - GLU Joining GLU - PHE Joining PHE - VAL Joining VAL - PHE Joining PHE - GLY Joining GLY - LEU Joining LEU - PRO Joining PRO - LEU Joining LEU - GLU Joining GLU - ARG Joining ARG - ARG Joining ARG - ASP Joining ASP - GLN Joining GLN - TYR Joining TYR - THR Joining THR - LYS Joining LYS - ALA Joining ALA - GLU Joining GLU - GLU Joining GLU - ILE Joining ILE - LEU Joining LEU - SER Joining SER - ARG Joining ARG - SER Joining SER - ILE Joining ILE - VAL Joining VAL - LYS Joining LYS - ARG Joining ARG - TRP Joining TRP - ALA Joining ALA - ASN Joining ASN - PHE Joining PHE - ALA Joining ALA - LYS Joining LYS - TYR Joining TYR - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - GLN Joining GLN - GLU Joining GLU - THR Joining THR - GLN Joining GLN - ASN Joining ASN - GLN Joining GLN - SER Joining SER - THR Joining THR - SER Joining SER - TRP Joining TRP - PRO Joining PRO - VAL Joining VAL - PHE Joining PHE - LYS Joining LYS - SER Joining SER - THR Joining THR - GLU Joining GLU - GLN Joining GLN - LYS Joining LYS - TYR Joining TYR - LEU Joining LEU - THR Joining THR - LEU Joining LEU - ASN Joining ASN - THR Joining THR - GLU Joining GLU - SER Joining SER - THR Joining THR - ARG Joining ARG - ILE Joining ILE - MET Joining MET - THR Joining THR - LYS Joining LYS - LEU Joining LEU - ARG Joining ARG - ALA Joining ALA - GLN Joining GLN - GLN Joining GLN - CYX Joining CYX - ARG Joining ARG - PHE Joining PHE - TRP Joining TRP - THR Joining THR - SER Joining SER - PHE Joining PHE - PHE Joining PHE - PRO Joining PRO - LYS Joining LYS - CVAL total atoms in file: 8301 Leap added 2 missing atoms according to residue templates: 2 H / lone pairs > set p head p.63.SG > > b = sequence {4S2 LK5 p} Sequence: 4S2 Sequence: LK5 Joining 4S2 - LK5 Sequence: Joining LK5 - CY3 > #bond b.2.C1 b.65.SG > check b Checking 'b'.... WARNING: The unperturbed charge of the unit: 2.999997 is not zero. Warning: Close contact of 2.025510 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.527779 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.039628 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.316912 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.697785 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.288741 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.789677 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.109933 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.825713 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.858129 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.014557 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 2.077880 angstroms between .R<4S2 1>.A
and .R.A Warning: Close contact of 0.626268 angstroms between .R<4S2 1>.A
and .R.A Warning: Close contact of 1.987239 angstroms between .R<4S2 1>.A
and .R.A Warning: Close contact of 2.187792 angstroms between .R<4S2 1>.A
and .R.A Warning: Close contact of 0.812948 angstroms between .R<4S2 1>.A
and .R.A Warning: Close contact of 0.966933 angstroms between .R<4S2 1>.A

and .R.A Warning: Close contact of 0.328019 angstroms between .R<4S2 1>.A

and .R.A Warning: Close contact of 2.247333 angstroms between .R<4S2 1>.A

and .R.A Warning: Close contact of 0.509824 angstroms between .R<4S2 1>.A

and .R.A Warning: Close contact of 1.007134 angstroms between .R<4S2 1>.A

and .R.A Warning: Close contact of 0.447494 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 2.131441 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.321279 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.568092 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.626441 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.227348 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.770097 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.722853 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.645120 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.874921 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.193607 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 2.092358 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.374890 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.357259 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 2.153387 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.068478 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 2.197449 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.584237 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.985571 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.212384 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.470981 angstroms between .R.A and .R.A Warning: Close contact of 1.401940 angstroms between .R.A and .R.A Warning: Close contact of 1.260990 angstroms between .R.A and .R.A Warning: Close contact of 0.727726 angstroms between .R.A and .R.A Warning: Close contact of 0.751241 angstroms between .R.A and .R.A Warning: Close contact of 2.000160 angstroms between .R.A and .R.A Warning: Close contact of 0.201032 angstroms between .R.A and .R.A Warning: Close contact of 0.369107 angstroms between .R.A and .R.A Warning: Close contact of 0.788187 angstroms between .R.A and .R.A Warning: Close contact of 1.362156 angstroms between .R.A and .R.A Warning: Close contact of 0.538390 angstroms between .R.A and .R.A Warning: Close contact of 2.177783 angstroms between .R.A and .R.A Warning: Close contact of 1.430252 angstroms between .R.A and .R.A Warning: Close contact of 1.961981 angstroms between .R.A
and .R.A Warning: Close contact of 2.050742 angstroms between .R.A
and .R.A Warning: Close contact of 2.199192 angstroms between .R.A and .R.A Warning: Close contact of 0.709273 angstroms between .R.A

and .R.A Warning: Close contact of 1.661152 angstroms between .R.A

and .R.A Warning: Close contact of 0.688866 angstroms between .R.A

and .R.A Warning: Close contact of 2.235382 angstroms between .R.A and .R.A Warning: Close contact of 1.632349 angstroms between .R.A

and .R.A Warning: Close contact of 2.045249 angstroms between .R.A and .R.A Warning: Close contact of 1.694060 angstroms between .R.A and .R.A Warning: Close contact of 2.035602 angstroms between .R.A and .R.A Warning: Close contact of 1.123524 angstroms between .R.A and .R.A Warning: Close contact of 0.975419 angstroms between .R.A and .R.A Warning: Close contact of 1.500125 angstroms between .R.A and .R.A Warning: Close contact of 1.146796 angstroms between .R.A and .R.A Warning: Close contact of 0.583506 angstroms between .R.A and .R.A Warning: Close contact of 2.111274 angstroms between .R.A and .R.A Warning: Close contact of 1.429377 angstroms between .R.A and .R.A Warning: Close contact of 1.479250 angstroms between .R.A and .R.A Warning: Close contact of 0.195774 angstroms between .R.A and .R.A Warning: Close contact of 1.736565 angstroms between .R.A and .R.A Warning: Close contact of 1.619421 angstroms between .R.A and .R.A Warning: Close contact of 2.095706 angstroms between .R.A and .R.A Warning: Close contact of 0.609546 angstroms between .R.A and .R.A Warning: Close contact of 1.114404 angstroms between .R.A and .R.A Warning: Close contact of 1.488134 angstroms between .R.A and .R.A Warning: Close contact of 2.065456 angstroms between .R.A and .R.A Warning: Close contact of 1.336026 angstroms between .R.A and .R.A Warning: Close contact of 0.717930 angstroms between .R.A and .R.A Warning: Close contact of 2.170185 angstroms between .R.A and .R.A Warning: Close contact of 0.511331 angstroms between .R.A and .R.A Checking parameters for unit 'b'. Checking for bond parameters. Checking for angle parameters. check: Warnings: 86 Unit is OK. > > #addions b Cl- 0 > solvateOct b TIP3PBOX 8 ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: H1:H1 ContainerCenterAt(): Skipping atom w/ unknown position: H2:H2 Scaling up box by a factor of 1.698260 to meet diagonal cut criterion Solute vdw bounding box: 112.992 187.446 102.337 Total bounding box for atom centers: 214.619 214.619 214.619 (box expansion for 'iso' is 153.7%) Solvent unit box: 18.774 18.774 18.774 The number of boxes: x=12 y=12 z=12 Adding box at: x=0 y=0 z=0 Center of solvent box is: 103.258920, 103.258920, 103.258920 Adding box at: x=0 y=0 z=1 Center of solvent box is: 103.258920, 103.258920, 84.484571 Adding box at: x=0 y=0 z=2 Center of solvent box is: 103.258920, 103.258920, 65.710222 Adding box at: x=0 y=0 z=3 Center of solvent box is: 103.258920, 103.258920, 46.935873 Adding box at: x=0 y=0 z=4 Center of solvent box is: 103.258920, 103.258920, 28.161524 Adding box at: x=0 y=0 z=5 Center of solvent box is: 103.258920, 103.258920, 9.387175 Adding box at: x=0 y=0 z=6 Center of solvent box is: 103.258920, 103.258920, -9.387175 Adding box at: x=0 y=0 z=7 Center of solvent box is: 103.258920, 103.258920, -28.161524 Adding box at: x=0 y=0 z=8 Center of solvent box is: 103.258920, 103.258920, -46.935873 Adding box at: x=0 y=0 z=9 Center of solvent box is: 103.258920, 103.258920, -65.710222 Adding box at: x=0 y=0 z=10 Center of solvent box is: 103.258920, 103.258920, -84.484571 Adding box at: x=0 y=0 z=11 Center of solvent box is: 103.258920, 103.258920, -103.258920 Adding box at: x=0 y=1 z=0 Center of solvent box is: 103.258920, 84.484571, 103.258920 Adding box at: x=0 y=1 z=1 Center of solvent box is: 103.258920, 84.484571, 84.484571 Adding box at: x=0 y=1 z=2 Center of solvent box is: 103.258920, 84.484571, 65.710222 Adding box at: x=0 y=1 z=3 Center of solvent box is: 103.258920, 84.484571, 46.935873 Adding box at: x=0 y=1 z=4 Center of solvent box is: 103.258920, 84.484571, 28.161524 Adding box at: x=0 y=1 z=5 Center of solvent box is: 103.258920, 84.484571, 9.387175 Adding box at: x=0 y=1 z=6 Center of solvent box is: 103.258920, 84.484571, -9.387175 Adding box at: x=0 y=1 z=7 Center of solvent box is: 103.258920, 84.484571, -28.161524 Adding box at: x=0 y=1 z=8 Center of solvent box is: 103.258920, 84.484571, -46.935873 Adding box at: x=0 y=1 z=9 Center of solvent box is: 103.258920, 84.484571, -65.710222 Adding box at: x=0 y=1 z=10 Center of solvent box is: 103.258920, 84.484571, -84.484571 Adding box at: x=0 y=1 z=11 Center of solvent box is: 103.258920, 84.484571, -103.258920 Adding box at: x=0 y=2 z=0 Center of solvent box is: 103.258920, 65.710222, 103.258920 Adding box at: x=0 y=2 z=1 Center of solvent box is: 103.258920, 65.710222, 84.484571 Adding box at: x=0 y=2 z=2 Center of solvent box is: 103.258920, 65.710222, 65.710222 Adding box at: x=0 y=2 z=3 Center of solvent box is: 103.258920, 65.710222, 46.935873 Adding box at: x=0 y=2 z=4 Center of solvent box is: 103.258920, 65.710222, 28.161524 Adding box at: x=0 y=2 z=5 Center of solvent box is: 103.258920, 65.710222, 9.387175 Adding box at: x=0 y=2 z=6 Center of solvent box is: 103.258920, 65.710222, -9.387175 Adding box at: x=0 y=2 z=7 Center of solvent box is: 103.258920, 65.710222, -28.161524 Adding box at: x=0 y=2 z=8 Center of solvent box is: 103.258920, 65.710222, -46.935873 Adding box at: x=0 y=2 z=9 Center of solvent box is: 103.258920, 65.710222, -65.710222 Adding box at: x=0 y=2 z=10 Center of solvent box is: 103.258920, 65.710222, -84.484571 Adding box at: x=0 y=2 z=11 Center of solvent box is: 103.258920, 65.710222, -103.258920 Adding box at: x=0 y=3 z=0 Center of solvent box is: 103.258920, 46.935873, 103.258920 Adding box at: x=0 y=3 z=1 Center of solvent box is: 103.258920, 46.935873, 84.484571 Adding box at: x=0 y=3 z=2 Center of solvent box is: 103.258920, 46.935873, 65.710222 Adding box at: x=0 y=3 z=3 Center of solvent box is: 103.258920, 46.935873, 46.935873 Adding box at: x=0 y=3 z=4 Center of solvent box is: 103.258920, 46.935873, 28.161524 Adding box at: x=0 y=3 z=5 Center of solvent box is: 103.258920, 46.935873, 9.387175 Adding box at: x=0 y=3 z=6 Center of solvent box is: 103.258920, 46.935873, -9.387175 Adding box at: x=0 y=3 z=7 Center of solvent box is: 103.258920, 46.935873, -28.161524 Adding box at: x=0 y=3 z=8 Center of solvent box is: 103.258920, 46.935873, -46.935873 Adding box at: x=0 y=3 z=9 Center of solvent box is: 103.258920, 46.935873, -65.710222 Adding box at: x=0 y=3 z=10 Center of solvent box is: 103.258920, 46.935873, -84.484571 Adding box at: x=0 y=3 z=11 Center of solvent box is: 103.258920, 46.935873, -103.258920 Adding box at: x=0 y=4 z=0 Center of solvent box is: 103.258920, 28.161524, 103.258920 Adding box at: x=0 y=4 z=1 Center of solvent box is: 103.258920, 28.161524, 84.484571 Adding box at: x=0 y=4 z=2 Center of solvent box is: 103.258920, 28.161524, 65.710222 Adding box at: x=0 y=4 z=3 Center of solvent box is: 103.258920, 28.161524, 46.935873 Adding box at: x=0 y=4 z=4 Center of solvent box is: 103.258920, 28.161524, 28.161524 Adding box at: x=0 y=4 z=5 Center of solvent box is: 103.258920, 28.161524, 9.387175 Adding box at: x=0 y=4 z=6 Center of solvent box is: 103.258920, 28.161524, -9.387175 Adding box at: x=0 y=4 z=7 Center of solvent box is: 103.258920, 28.161524, -28.161524 Adding box at: x=0 y=4 z=8 Center of solvent box is: 103.258920, 28.161524, -46.935873 Adding box at: x=0 y=4 z=9 Center of solvent box is: 103.258920, 28.161524, -65.710222 Adding box at: x=0 y=4 z=10 Center of solvent box is: 103.258920, 28.161524, -84.484571 Adding box at: x=0 y=4 z=11 Center of solvent box is: 103.258920, 28.161524, -103.258920 Adding box at: x=0 y=5 z=0 Center of solvent box is: 103.258920, 9.387175, 103.258920 Adding box at: x=0 y=5 z=1 Center of solvent box is: 103.258920, 9.387175, 84.484571 Adding box at: x=0 y=5 z=2 Center of solvent box is: 103.258920, 9.387175, 65.710222 Adding box at: x=0 y=5 z=3 Center of solvent box is: 103.258920, 9.387175, 46.935873 Adding box at: x=0 y=5 z=4 Center of solvent box is: 103.258920, 9.387175, 28.161524 Adding box at: x=0 y=5 z=5 Center of solvent box is: 103.258920, 9.387175, 9.387175 Adding box at: x=0 y=5 z=6 Center of solvent box is: 103.258920, 9.387175, -9.387175 Adding box at: x=0 y=5 z=7 Center of solvent box is: 103.258920, 9.387175, -28.161524 Adding box at: x=0 y=5 z=8 Center of solvent box is: 103.258920, 9.387175, -46.935873 Adding box at: x=0 y=5 z=9 Center of solvent box is: 103.258920, 9.387175, -65.710222 Adding box at: x=0 y=5 z=10 Center of solvent box is: 103.258920, 9.387175, -84.484571 Adding box at: x=0 y=5 z=11 Center of solvent box is: 103.258920, 9.387175, -103.258920 Adding box at: x=0 y=6 z=0 Center of solvent box is: 103.258920, -9.387175, 103.258920 Adding box at: x=0 y=6 z=1 Center of solvent box is: 103.258920, -9.387175, 84.484571 Adding box at: x=0 y=6 z=2 Center of solvent box is: 103.258920, -9.387175, 65.710222 Adding box at: x=0 y=6 z=3 Center of solvent box is: 103.258920, -9.387175, 46.935873 Adding box at: x=0 y=6 z=4 Center of solvent box is: 103.258920, -9.387175, 28.161524 Adding box at: x=0 y=6 z=5 Center of solvent box is: 103.258920, -9.387175, 9.387175 Adding box at: x=0 y=6 z=6 Center of solvent box is: 103.258920, -9.387175, -9.387175 Adding box at: x=0 y=6 z=7 Center of solvent box is: 103.258920, -9.387175, -28.161524 Adding box at: x=0 y=6 z=8 Center of solvent box is: 103.258920, -9.387175, -46.935873 Adding box at: x=0 y=6 z=9 Center of solvent box is: 103.258920, -9.387175, -65.710222 Adding box at: x=0 y=6 z=10 Center of solvent box is: 103.258920, -9.387175, -84.484571 Adding box at: x=0 y=6 z=11 Center of solvent box is: 103.258920, -9.387175, -103.258920 Adding box at: x=0 y=7 z=0 Center of solvent box is: 103.258920, -28.161524, 103.258920 Adding box at: x=0 y=7 z=1 Center of solvent box is: 103.258920, -28.161524, 84.484571 Adding box at: x=0 y=7 z=2 Center of solvent box is: 103.258920, -28.161524, 65.710222 Adding box at: x=0 y=7 z=3 Center of solvent box is: 103.258920, -28.161524, 46.935873 Adding box at: x=0 y=7 z=4 Center of solvent box is: 103.258920, -28.161524, 28.161524 Adding box at: x=0 y=7 z=5 Center of solvent box is: 103.258920, -28.161524, 9.387175 Adding box at: x=0 y=7 z=6 Center of solvent box is: 103.258920, -28.161524, -9.387175 Adding box at: x=0 y=7 z=7 Center of solvent box is: 103.258920, -28.161524, -28.161524 Adding box at: x=0 y=7 z=8 Center of solvent box is: 103.258920, -28.161524, -46.935873 Adding box at: x=0 y=7 z=9 Center of solvent box is: 103.258920, -28.161524, -65.710222 Adding box at: x=0 y=7 z=10 Center of solvent box is: 103.258920, -28.161524, -84.484571 Adding box at: x=0 y=7 z=11 Center of solvent box is: 103.258920, -28.161524, -103.258920 Adding box at: x=0 y=8 z=0 Center of solvent box is: 103.258920, -46.935873, 103.258920 Adding box at: x=0 y=8 z=1 Center of solvent box is: 103.258920, -46.935873, 84.484571 Adding box at: x=0 y=8 z=2 Center of solvent box is: 103.258920, -46.935873, 65.710222 Adding box at: x=0 y=8 z=3 Center of solvent box is: 103.258920, -46.935873, 46.935873 Adding box at: x=0 y=8 z=4 Center of solvent box is: 103.258920, -46.935873, 28.161524 Adding box at: x=0 y=8 z=5 Center of solvent box is: 103.258920, -46.935873, 9.387175 Adding box at: x=0 y=8 z=6 Center of solvent box is: 103.258920, -46.935873, -9.387175 Adding box at: x=0 y=8 z=7 Center of solvent box is: 103.258920, -46.935873, -28.161524 Adding box at: x=0 y=8 z=8 Center of solvent box is: 103.258920, -46.935873, -46.935873 Adding box at: x=0 y=8 z=9 Center of solvent box is: 103.258920, -46.935873, -65.710222 Adding box at: x=0 y=8 z=10 Center of solvent box is: 103.258920, -46.935873, -84.484571 Adding box at: x=0 y=8 z=11 Center of solvent box is: 103.258920, -46.935873, -103.258920 Adding box at: x=0 y=9 z=0 Center of solvent box is: 103.258920, -65.710222, 103.258920 Adding box at: x=0 y=9 z=1 Center of solvent box is: 103.258920, -65.710222, 84.484571 Adding box at: x=0 y=9 z=2 Center of solvent box is: 103.258920, -65.710222, 65.710222 Adding box at: x=0 y=9 z=3 Center of solvent box is: 103.258920, -65.710222, 46.935873 Adding box at: x=0 y=9 z=4 Center of solvent box is: 103.258920, -65.710222, 28.161524 Adding box at: x=0 y=9 z=5 Center of solvent box is: 103.258920, -65.710222, 9.387175 Adding box at: x=0 y=9 z=6 Center of solvent box is: 103.258920, -65.710222, -9.387175 Adding box at: x=0 y=9 z=7 Center of solvent box is: 103.258920, -65.710222, -28.161524 Adding box at: x=0 y=9 z=8 Center of solvent box is: 103.258920, -65.710222, -46.935873 Adding box at: x=0 y=9 z=9 Center of solvent box is: 103.258920, -65.710222, -65.710222 Adding box at: x=0 y=9 z=10 Center of solvent box is: 103.258920, -65.710222, -84.484571 Adding box at: x=0 y=9 z=11 Center of solvent box is: 103.258920, -65.710222, -103.258920 Adding box at: x=0 y=10 z=0 Center of solvent box is: 103.258920, -84.484571, 103.258920 Adding box at: x=0 y=10 z=1 Center of solvent box is: 103.258920, -84.484571, 84.484571 Adding box at: x=0 y=10 z=2 Center of solvent box is: 103.258920, -84.484571, 65.710222 Adding box at: x=0 y=10 z=3 Center of solvent box is: 103.258920, -84.484571, 46.935873 Adding box at: x=0 y=10 z=4 Center of solvent box is: 103.258920, -84.484571, 28.161524 Adding box at: x=0 y=10 z=5 Center of solvent box is: 103.258920, -84.484571, 9.387175 Adding box at: x=0 y=10 z=6 Center of solvent box is: 103.258920, -84.484571, -9.387175 Adding box at: x=0 y=10 z=7 Center of solvent box is: 103.258920, -84.484571, -28.161524 Adding box at: x=0 y=10 z=8 Center of solvent box is: 103.258920, -84.484571, -46.935873 Adding box at: x=0 y=10 z=9 Center of solvent box is: 103.258920, -84.484571, -65.710222 Adding box at: x=0 y=10 z=10 Center of solvent box is: 103.258920, -84.484571, -84.484571 Adding box at: x=0 y=10 z=11 Center of solvent box is: 103.258920, -84.484571, -103.258920 Adding box at: x=0 y=11 z=0 Center of solvent box is: 103.258920, -103.258920, 103.258920 Adding box at: x=0 y=11 z=1 Center of solvent box is: 103.258920, -103.258920, 84.484571 Adding box at: x=0 y=11 z=2 Center of solvent box is: 103.258920, -103.258920, 65.710222 Adding box at: x=0 y=11 z=3 Center of solvent box is: 103.258920, -103.258920, 46.935873 Adding box at: x=0 y=11 z=4 Center of solvent box is: 103.258920, -103.258920, 28.161524 Adding box at: x=0 y=11 z=5 Center of solvent box is: 103.258920, -103.258920, 9.387175 Adding box at: x=0 y=11 z=6 Center of solvent box is: 103.258920, -103.258920, -9.387175 Adding box at: x=0 y=11 z=7 Center of solvent box is: 103.258920, -103.258920, -28.161524 Adding box at: x=0 y=11 z=8 Center of solvent box is: 103.258920, -103.258920, -46.935873 Adding box at: x=0 y=11 z=9 Center of solvent box is: 103.258920, -103.258920, -65.710222 Adding box at: x=0 y=11 z=10 Center of solvent box is: 103.258920, -103.258920, -84.484571 Adding box at: x=0 y=11 z=11 Center of solvent box is: 103.258920, -103.258920, -103.258920 Adding box at: x=1 y=0 z=0 Center of solvent box is: 84.484571, 103.258920, 103.258920 Adding box at: x=1 y=0 z=1 Center of solvent box is: 84.484571, 103.258920, 84.484571 Adding box at: x=1 y=0 z=2 Center of solvent box is: 84.484571, 103.258920, 65.710222 Adding box at: x=1 y=0 z=3 Center of solvent box is: 84.484571, 103.258920, 46.935873 Adding box at: x=1 y=0 z=4 Center of solvent box is: 84.484571, 103.258920, 28.161524 Adding box at: x=1 y=0 z=5 Center of solvent box is: 84.484571, 103.258920, 9.387175 Adding box at: x=1 y=0 z=6 Center of solvent box is: 84.484571, 103.258920, -9.387175 Adding box at: x=1 y=0 z=7 Center of solvent box is: 84.484571, 103.258920, -28.161524 Adding box at: x=1 y=0 z=8 Center of solvent box is: 84.484571, 103.258920, -46.935873 Adding box at: x=1 y=0 z=9 Center of solvent box is: 84.484571, 103.258920, -65.710222 Adding box at: x=1 y=0 z=10 Center of solvent box is: 84.484571, 103.258920, -84.484571 Adding box at: x=1 y=0 z=11 Center of solvent box is: 84.484571, 103.258920, -103.258920 Adding box at: x=1 y=1 z=0 Center of solvent box is: 84.484571, 84.484571, 103.258920 Adding box at: x=1 y=1 z=1 Center of solvent box is: 84.484571, 84.484571, 84.484571 Adding box at: x=1 y=1 z=2 Center of solvent box is: 84.484571, 84.484571, 65.710222 Adding box at: x=1 y=1 z=3 Center of solvent box is: 84.484571, 84.484571, 46.935873 Adding box at: x=1 y=1 z=4 Center of solvent box is: 84.484571, 84.484571, 28.161524 Adding box at: x=1 y=1 z=5 Center of solvent box is: 84.484571, 84.484571, 9.387175 Adding box at: x=1 y=1 z=6 Center of solvent box is: 84.484571, 84.484571, -9.387175 Adding box at: x=1 y=1 z=7 Center of solvent box is: 84.484571, 84.484571, -28.161524 Adding box at: x=1 y=1 z=8 Center of solvent box is: 84.484571, 84.484571, -46.935873 Adding box at: x=1 y=1 z=9 Center of solvent box is: 84.484571, 84.484571, -65.710222 Adding box at: x=1 y=1 z=10 Center of solvent box is: 84.484571, 84.484571, -84.484571 Adding box at: x=1 y=1 z=11 Center of solvent box is: 84.484571, 84.484571, -103.258920 Adding box at: x=1 y=2 z=0 Center of solvent box is: 84.484571, 65.710222, 103.258920 Adding box at: x=1 y=2 z=1 Center of solvent box is: 84.484571, 65.710222, 84.484571 Adding box at: x=1 y=2 z=2 Center of solvent box is: 84.484571, 65.710222, 65.710222 Adding box at: x=1 y=2 z=3 Center of solvent box is: 84.484571, 65.710222, 46.935873 Adding box at: x=1 y=2 z=4 Center of solvent box is: 84.484571, 65.710222, 28.161524 Adding box at: x=1 y=2 z=5 Center of solvent box is: 84.484571, 65.710222, 9.387175 Adding box at: x=1 y=2 z=6 Center of solvent box is: 84.484571, 65.710222, -9.387175 Adding box at: x=1 y=2 z=7 Center of solvent box is: 84.484571, 65.710222, -28.161524 Adding box at: x=1 y=2 z=8 Center of solvent box is: 84.484571, 65.710222, -46.935873 Adding box at: x=1 y=2 z=9 Center of solvent box is: 84.484571, 65.710222, -65.710222 Adding box at: x=1 y=2 z=10 Center of solvent box is: 84.484571, 65.710222, -84.484571 Adding box at: x=1 y=2 z=11 Center of solvent box is: 84.484571, 65.710222, -103.258920 Adding box at: x=1 y=3 z=0 Center of solvent box is: 84.484571, 46.935873, 103.258920 Adding box at: x=1 y=3 z=1 Center of solvent box is: 84.484571, 46.935873, 84.484571 Adding box at: x=1 y=3 z=2 Center of solvent box is: 84.484571, 46.935873, 65.710222 Adding box at: x=1 y=3 z=3 Center of solvent box is: 84.484571, 46.935873, 46.935873 Adding box at: x=1 y=3 z=4 Center of solvent box is: 84.484571, 46.935873, 28.161524 Adding box at: x=1 y=3 z=5 Center of solvent box is: 84.484571, 46.935873, 9.387175 Adding box at: x=1 y=3 z=6 Center of solvent box is: 84.484571, 46.935873, -9.387175 Adding box at: x=1 y=3 z=7 Center of solvent box is: 84.484571, 46.935873, -28.161524 Adding box at: x=1 y=3 z=8 Center of solvent box is: 84.484571, 46.935873, -46.935873 Adding box at: x=1 y=3 z=9 Center of solvent box is: 84.484571, 46.935873, -65.710222 Adding box at: x=1 y=3 z=10 Center of solvent box is: 84.484571, 46.935873, -84.484571 Adding box at: x=1 y=3 z=11 Center of solvent box is: 84.484571, 46.935873, -103.258920 Adding box at: x=1 y=4 z=0 Center of solvent box is: 84.484571, 28.161524, 103.258920 Adding box at: x=1 y=4 z=1 Center of solvent box is: 84.484571, 28.161524, 84.484571 Adding box at: x=1 y=4 z=2 Center of solvent box is: 84.484571, 28.161524, 65.710222 Adding box at: x=1 y=4 z=3 Center of solvent box is: 84.484571, 28.161524, 46.935873 Adding box at: x=1 y=4 z=4 Center of solvent box is: 84.484571, 28.161524, 28.161524 Adding box at: x=1 y=4 z=5 Center of solvent box is: 84.484571, 28.161524, 9.387175 Adding box at: x=1 y=4 z=6 Center of solvent box is: 84.484571, 28.161524, -9.387175 Adding box at: x=1 y=4 z=7 Center of solvent box is: 84.484571, 28.161524, -28.161524 Adding box at: x=1 y=4 z=8 Center of solvent box is: 84.484571, 28.161524, -46.935873 Adding box at: x=1 y=4 z=9 Center of solvent box is: 84.484571, 28.161524, -65.710222 Adding box at: x=1 y=4 z=10 Center of solvent box is: 84.484571, 28.161524, -84.484571 Adding box at: x=1 y=4 z=11 Center of solvent box is: 84.484571, 28.161524, -103.258920 Adding box at: x=1 y=5 z=0 Center of solvent box is: 84.484571, 9.387175, 103.258920 Adding box at: x=1 y=5 z=1 Center of solvent box is: 84.484571, 9.387175, 84.484571 Adding box at: x=1 y=5 z=2 Center of solvent box is: 84.484571, 9.387175, 65.710222 Adding box at: x=1 y=5 z=3 Center of solvent box is: 84.484571, 9.387175, 46.935873 Adding box at: x=1 y=5 z=4 Center of solvent box is: 84.484571, 9.387175, 28.161524 Adding box at: x=1 y=5 z=5 Center of solvent box is: 84.484571, 9.387175, 9.387175 Adding box at: x=1 y=5 z=6 Center of solvent box is: 84.484571, 9.387175, -9.387175 Adding box at: x=1 y=5 z=7 Center of solvent box is: 84.484571, 9.387175, -28.161524 Adding box at: x=1 y=5 z=8 Center of solvent box is: 84.484571, 9.387175, -46.935873 Adding box at: x=1 y=5 z=9 Center of solvent box is: 84.484571, 9.387175, -65.710222 Adding box at: x=1 y=5 z=10 Center of solvent box is: 84.484571, 9.387175, -84.484571 Adding box at: x=1 y=5 z=11 Center of solvent box is: 84.484571, 9.387175, -103.258920 Adding box at: x=1 y=6 z=0 Center of solvent box is: 84.484571, -9.387175, 103.258920 Adding box at: x=1 y=6 z=1 Center of solvent box is: 84.484571, -9.387175, 84.484571 Adding box at: x=1 y=6 z=2 Center of solvent box is: 84.484571, -9.387175, 65.710222 Adding box at: x=1 y=6 z=3 Center of solvent box is: 84.484571, -9.387175, 46.935873 Adding box at: x=1 y=6 z=4 Center of solvent box is: 84.484571, -9.387175, 28.161524 Adding box at: x=1 y=6 z=5 Center of solvent box is: 84.484571, -9.387175, 9.387175 Adding box at: x=1 y=6 z=6 Center of solvent box is: 84.484571, -9.387175, -9.387175 Adding box at: x=1 y=6 z=7 Center of solvent box is: 84.484571, -9.387175, -28.161524 Adding box at: x=1 y=6 z=8 Center of solvent box is: 84.484571, -9.387175, -46.935873 Adding box at: x=1 y=6 z=9 Center of solvent box is: 84.484571, -9.387175, -65.710222 Adding box at: x=1 y=6 z=10 Center of solvent box is: 84.484571, -9.387175, -84.484571 Adding box at: x=1 y=6 z=11 Center of solvent box is: 84.484571, -9.387175, -103.258920 Adding box at: x=1 y=7 z=0 Center of solvent box is: 84.484571, -28.161524, 103.258920 Adding box at: x=1 y=7 z=1 Center of solvent box is: 84.484571, -28.161524, 84.484571 Adding box at: x=1 y=7 z=2 Center of solvent box is: 84.484571, -28.161524, 65.710222 Adding box at: x=1 y=7 z=3 Center of solvent box is: 84.484571, -28.161524, 46.935873 Adding box at: x=1 y=7 z=4 Center of solvent box is: 84.484571, -28.161524, 28.161524 Adding box at: x=1 y=7 z=5 Center of solvent box is: 84.484571, -28.161524, 9.387175 Adding box at: x=1 y=7 z=6 Center of solvent box is: 84.484571, -28.161524, -9.387175 Adding box at: x=1 y=7 z=7 Center of solvent box is: 84.484571, -28.161524, -28.161524 Adding box at: x=1 y=7 z=8 Center of solvent box is: 84.484571, -28.161524, -46.935873 Adding box at: x=1 y=7 z=9 Center of solvent box is: 84.484571, -28.161524, -65.710222 Adding box at: x=1 y=7 z=10 Center of solvent box is: 84.484571, -28.161524, -84.484571 Adding box at: x=1 y=7 z=11 Center of solvent box is: 84.484571, -28.161524, -103.258920 Adding box at: x=1 y=8 z=0 Center of solvent box is: 84.484571, -46.935873, 103.258920 Adding box at: x=1 y=8 z=1 Center of solvent box is: 84.484571, -46.935873, 84.484571 Adding box at: x=1 y=8 z=2 Center of solvent box is: 84.484571, -46.935873, 65.710222 Adding box at: x=1 y=8 z=3 Center of solvent box is: 84.484571, -46.935873, 46.935873 Adding box at: x=1 y=8 z=4 Center of solvent box is: 84.484571, -46.935873, 28.161524 Adding box at: x=1 y=8 z=5 Center of solvent box is: 84.484571, -46.935873, 9.387175 Adding box at: x=1 y=8 z=6 Center of solvent box is: 84.484571, -46.935873, -9.387175 Adding box at: x=1 y=8 z=7 Center of solvent box is: 84.484571, -46.935873, -28.161524 Adding box at: x=1 y=8 z=8 Center of solvent box is: 84.484571, -46.935873, -46.935873 Adding box at: x=1 y=8 z=9 Center of solvent box is: 84.484571, -46.935873, -65.710222 Adding box at: x=1 y=8 z=10 Center of solvent box is: 84.484571, -46.935873, -84.484571 Adding box at: x=1 y=8 z=11 Center of solvent box is: 84.484571, -46.935873, -103.258920 Adding box at: x=1 y=9 z=0 Center of solvent box is: 84.484571, -65.710222, 103.258920 Adding box at: x=1 y=9 z=1 Center of solvent box is: 84.484571, -65.710222, 84.484571 Adding box at: x=1 y=9 z=2 Center of solvent box is: 84.484571, -65.710222, 65.710222 Adding box at: x=1 y=9 z=3 Center of solvent box is: 84.484571, -65.710222, 46.935873 Adding box at: x=1 y=9 z=4 Center of solvent box is: 84.484571, -65.710222, 28.161524 Adding box at: x=1 y=9 z=5 Center of solvent box is: 84.484571, -65.710222, 9.387175 Adding box at: x=1 y=9 z=6 Center of solvent box is: 84.484571, -65.710222, -9.387175 Adding box at: x=1 y=9 z=7 Center of solvent box is: 84.484571, -65.710222, -28.161524 Adding box at: x=1 y=9 z=8 Center of solvent box is: 84.484571, -65.710222, -46.935873 Adding box at: x=1 y=9 z=9 Center of solvent box is: 84.484571, -65.710222, -65.710222 Adding box at: x=1 y=9 z=10 Center of solvent box is: 84.484571, -65.710222, -84.484571 Adding box at: x=1 y=9 z=11 Center of solvent box is: 84.484571, -65.710222, -103.258920 Adding box at: x=1 y=10 z=0 Center of solvent box is: 84.484571, -84.484571, 103.258920 Adding box at: x=1 y=10 z=1 Center of solvent box is: 84.484571, -84.484571, 84.484571 Adding box at: x=1 y=10 z=2 Center of solvent box is: 84.484571, -84.484571, 65.710222 Adding box at: x=1 y=10 z=3 Center of solvent box is: 84.484571, -84.484571, 46.935873 Adding box at: x=1 y=10 z=4 Center of solvent box is: 84.484571, -84.484571, 28.161524 Adding box at: x=1 y=10 z=5 Center of solvent box is: 84.484571, -84.484571, 9.387175 Adding box at: x=1 y=10 z=6 Center of solvent box is: 84.484571, -84.484571, -9.387175 Adding box at: x=1 y=10 z=7 Center of solvent box is: 84.484571, -84.484571, -28.161524 Adding box at: x=1 y=10 z=8 Center of solvent box is: 84.484571, -84.484571, -46.935873 Adding box at: x=1 y=10 z=9 Center of solvent box is: 84.484571, -84.484571, -65.710222 Adding box at: x=1 y=10 z=10 Center of solvent box is: 84.484571, -84.484571, -84.484571 Adding box at: x=1 y=10 z=11 Center of solvent box is: 84.484571, -84.484571, -103.258920 Adding box at: x=1 y=11 z=0 Center of solvent box is: 84.484571, -103.258920, 103.258920 Adding box at: x=1 y=11 z=1 Center of solvent box is: 84.484571, -103.258920, 84.484571 Adding box at: x=1 y=11 z=2 Center of solvent box is: 84.484571, -103.258920, 65.710222 Adding box at: x=1 y=11 z=3 Center of solvent box is: 84.484571, -103.258920, 46.935873 Adding box at: x=1 y=11 z=4 Center of solvent box is: 84.484571, -103.258920, 28.161524 Adding box at: x=1 y=11 z=5 Center of solvent box is: 84.484571, -103.258920, 9.387175 Adding box at: x=1 y=11 z=6 Center of solvent box is: 84.484571, -103.258920, -9.387175 Adding box at: x=1 y=11 z=7 Center of solvent box is: 84.484571, -103.258920, -28.161524 Adding box at: x=1 y=11 z=8 Center of solvent box is: 84.484571, -103.258920, -46.935873 Adding box at: x=1 y=11 z=9 Center of solvent box is: 84.484571, -103.258920, -65.710222 Adding box at: x=1 y=11 z=10 Center of solvent box is: 84.484571, -103.258920, -84.484571 Adding box at: x=1 y=11 z=11 Center of solvent box is: 84.484571, -103.258920, -103.258920 Adding box at: x=2 y=0 z=0 Center of solvent box is: 65.710222, 103.258920, 103.258920 Adding box at: x=2 y=0 z=1 Center of solvent box is: 65.710222, 103.258920, 84.484571 Adding box at: x=2 y=0 z=2 Center of solvent box is: 65.710222, 103.258920, 65.710222 Adding box at: x=2 y=0 z=3 Center of solvent box is: 65.710222, 103.258920, 46.935873 Adding box at: x=2 y=0 z=4 Center of solvent box is: 65.710222, 103.258920, 28.161524 Adding box at: x=2 y=0 z=5 Center of solvent box is: 65.710222, 103.258920, 9.387175 Adding box at: x=2 y=0 z=6 Center of solvent box is: 65.710222, 103.258920, -9.387175 Adding box at: x=2 y=0 z=7 Center of solvent box is: 65.710222, 103.258920, -28.161524 Adding box at: x=2 y=0 z=8 Center of solvent box is: 65.710222, 103.258920, -46.935873 Adding box at: x=2 y=0 z=9 Center of solvent box is: 65.710222, 103.258920, -65.710222 Adding box at: x=2 y=0 z=10 Center of solvent box is: 65.710222, 103.258920, -84.484571 Adding box at: x=2 y=0 z=11 Center of solvent box is: 65.710222, 103.258920, -103.258920 Adding box at: x=2 y=1 z=0 Center of solvent box is: 65.710222, 84.484571, 103.258920 Adding box at: x=2 y=1 z=1 Center of solvent box is: 65.710222, 84.484571, 84.484571 Adding box at: x=2 y=1 z=2 Center of solvent box is: 65.710222, 84.484571, 65.710222 Adding box at: x=2 y=1 z=3 Center of solvent box is: 65.710222, 84.484571, 46.935873 Adding box at: x=2 y=1 z=4 Center of solvent box is: 65.710222, 84.484571, 28.161524 Adding box at: x=2 y=1 z=5 Center of solvent box is: 65.710222, 84.484571, 9.387175 Adding box at: x=2 y=1 z=6 Center of solvent box is: 65.710222, 84.484571, -9.387175 Adding box at: x=2 y=1 z=7 Center of solvent box is: 65.710222, 84.484571, -28.161524 Adding box at: x=2 y=1 z=8 Center of solvent box is: 65.710222, 84.484571, -46.935873 Adding box at: x=2 y=1 z=9 Center of solvent box is: 65.710222, 84.484571, -65.710222 Adding box at: x=2 y=1 z=10 Center of solvent box is: 65.710222, 84.484571, -84.484571 Adding box at: x=2 y=1 z=11 Center of solvent box is: 65.710222, 84.484571, -103.258920 Adding box at: x=2 y=2 z=0 Center of solvent box is: 65.710222, 65.710222, 103.258920 Adding box at: x=2 y=2 z=1 Center of solvent box is: 65.710222, 65.710222, 84.484571 Adding box at: x=2 y=2 z=2 Center of solvent box is: 65.710222, 65.710222, 65.710222 Adding box at: x=2 y=2 z=3 Center of solvent box is: 65.710222, 65.710222, 46.935873 Adding box at: x=2 y=2 z=4 Center of solvent box is: 65.710222, 65.710222, 28.161524 Adding box at: x=2 y=2 z=5 Center of solvent box is: 65.710222, 65.710222, 9.387175 Adding box at: x=2 y=2 z=6 Center of solvent box is: 65.710222, 65.710222, -9.387175 Adding box at: x=2 y=2 z=7 Center of solvent box is: 65.710222, 65.710222, -28.161524 Adding box at: x=2 y=2 z=8 Center of solvent box is: 65.710222, 65.710222, -46.935873 Adding box at: x=2 y=2 z=9 Center of solvent box is: 65.710222, 65.710222, -65.710222 Adding box at: x=2 y=2 z=10 Center of solvent box is: 65.710222, 65.710222, -84.484571 Adding box at: x=2 y=2 z=11 Center of solvent box is: 65.710222, 65.710222, -103.258920 Adding box at: x=2 y=3 z=0 Center of solvent box is: 65.710222, 46.935873, 103.258920 Adding box at: x=2 y=3 z=1 Center of solvent box is: 65.710222, 46.935873, 84.484571 Adding box at: x=2 y=3 z=2 Center of solvent box is: 65.710222, 46.935873, 65.710222 Adding box at: x=2 y=3 z=3 Center of solvent box is: 65.710222, 46.935873, 46.935873 Adding box at: x=2 y=3 z=4 Center of solvent box is: 65.710222, 46.935873, 28.161524 Adding box at: x=2 y=3 z=5 Center of solvent box is: 65.710222, 46.935873, 9.387175 Adding box at: x=2 y=3 z=6 Center of solvent box is: 65.710222, 46.935873, -9.387175 Adding box at: x=2 y=3 z=7 Center of solvent box is: 65.710222, 46.935873, -28.161524 Adding box at: x=2 y=3 z=8 Center of solvent box is: 65.710222, 46.935873, -46.935873 Adding box at: x=2 y=3 z=9 Center of solvent box is: 65.710222, 46.935873, -65.710222 Adding box at: x=2 y=3 z=10 Center of solvent box is: 65.710222, 46.935873, -84.484571 Adding box at: x=2 y=3 z=11 Center of solvent box is: 65.710222, 46.935873, -103.258920 Adding box at: x=2 y=4 z=0 Center of solvent box is: 65.710222, 28.161524, 103.258920 Adding box at: x=2 y=4 z=1 Center of solvent box is: 65.710222, 28.161524, 84.484571 Adding box at: x=2 y=4 z=2 Center of solvent box is: 65.710222, 28.161524, 65.710222 Adding box at: x=2 y=4 z=3 Center of solvent box is: 65.710222, 28.161524, 46.935873 Adding box at: x=2 y=4 z=4 Center of solvent box is: 65.710222, 28.161524, 28.161524 Adding box at: x=2 y=4 z=5 Center of solvent box is: 65.710222, 28.161524, 9.387175 Adding box at: x=2 y=4 z=6 Center of solvent box is: 65.710222, 28.161524, -9.387175 Adding box at: x=2 y=4 z=7 Center of solvent box is: 65.710222, 28.161524, -28.161524 Adding box at: x=2 y=4 z=8 Center of solvent box is: 65.710222, 28.161524, -46.935873 Adding box at: x=2 y=4 z=9 Center of solvent box is: 65.710222, 28.161524, -65.710222 Adding box at: x=2 y=4 z=10 Center of solvent box is: 65.710222, 28.161524, -84.484571 Adding box at: x=2 y=4 z=11 Center of solvent box is: 65.710222, 28.161524, -103.258920 Adding box at: x=2 y=5 z=0 Center of solvent box is: 65.710222, 9.387175, 103.258920 Adding box at: x=2 y=5 z=1 Center of solvent box is: 65.710222, 9.387175, 84.484571 Adding box at: x=2 y=5 z=2 Center of solvent box is: 65.710222, 9.387175, 65.710222 Adding box at: x=2 y=5 z=3 Center of solvent box is: 65.710222, 9.387175, 46.935873 Adding box at: x=2 y=5 z=4 Center of solvent box is: 65.710222, 9.387175, 28.161524 Adding box at: x=2 y=5 z=5 Center of solvent box is: 65.710222, 9.387175, 9.387175 Adding box at: x=2 y=5 z=6 Center of solvent box is: 65.710222, 9.387175, -9.387175 Adding box at: x=2 y=5 z=7 Center of solvent box is: 65.710222, 9.387175, -28.161524 Adding box at: x=2 y=5 z=8 Center of solvent box is: 65.710222, 9.387175, -46.935873 Adding box at: x=2 y=5 z=9 Center of solvent box is: 65.710222, 9.387175, -65.710222 Adding box at: x=2 y=5 z=10 Center of solvent box is: 65.710222, 9.387175, -84.484571 Adding box at: x=2 y=5 z=11 Center of solvent box is: 65.710222, 9.387175, -103.258920 Adding box at: x=2 y=6 z=0 Center of solvent box is: 65.710222, -9.387175, 103.258920 Adding box at: x=2 y=6 z=1 Center of solvent box is: 65.710222, -9.387175, 84.484571 Adding box at: x=2 y=6 z=2 Center of solvent box is: 65.710222, -9.387175, 65.710222 Adding box at: x=2 y=6 z=3 Center of solvent box is: 65.710222, -9.387175, 46.935873 Adding box at: x=2 y=6 z=4 Center of solvent box is: 65.710222, -9.387175, 28.161524 Adding box at: x=2 y=6 z=5 Center of solvent box is: 65.710222, -9.387175, 9.387175 Adding box at: x=2 y=6 z=6 Center of solvent box is: 65.710222, -9.387175, -9.387175 Adding box at: x=2 y=6 z=7 Center of solvent box is: 65.710222, -9.387175, -28.161524 Adding box at: x=2 y=6 z=8 Center of solvent box is: 65.710222, -9.387175, -46.935873 Adding box at: x=2 y=6 z=9 Center of solvent box is: 65.710222, -9.387175, -65.710222 Adding box at: x=2 y=6 z=10 Center of solvent box is: 65.710222, -9.387175, -84.484571 Adding box at: x=2 y=6 z=11 Center of solvent box is: 65.710222, -9.387175, -103.258920 Adding box at: x=2 y=7 z=0 Center of solvent box is: 65.710222, -28.161524, 103.258920 Adding box at: x=2 y=7 z=1 Center of solvent box is: 65.710222, -28.161524, 84.484571 Adding box at: x=2 y=7 z=2 Center of solvent box is: 65.710222, -28.161524, 65.710222 Adding box at: x=2 y=7 z=3 Center of solvent box is: 65.710222, -28.161524, 46.935873 Adding box at: x=2 y=7 z=4 Center of solvent box is: 65.710222, -28.161524, 28.161524 Adding box at: x=2 y=7 z=5 Center of solvent box is: 65.710222, -28.161524, 9.387175 Adding box at: x=2 y=7 z=6 Center of solvent box is: 65.710222, -28.161524, -9.387175 Adding box at: x=2 y=7 z=7 Center of solvent box is: 65.710222, -28.161524, -28.161524 Adding box at: x=2 y=7 z=8 Center of solvent box is: 65.710222, -28.161524, -46.935873 Adding box at: x=2 y=7 z=9 Center of solvent box is: 65.710222, -28.161524, -65.710222 Adding box at: x=2 y=7 z=10 Center of solvent box is: 65.710222, -28.161524, -84.484571 Adding box at: x=2 y=7 z=11 Center of solvent box is: 65.710222, -28.161524, -103.258920 Adding box at: x=2 y=8 z=0 Center of solvent box is: 65.710222, -46.935873, 103.258920 Adding box at: x=2 y=8 z=1 Center of solvent box is: 65.710222, -46.935873, 84.484571 Adding box at: x=2 y=8 z=2 Center of solvent box is: 65.710222, -46.935873, 65.710222 Adding box at: x=2 y=8 z=3 Center of solvent box is: 65.710222, -46.935873, 46.935873 Adding box at: x=2 y=8 z=4 Center of solvent box is: 65.710222, -46.935873, 28.161524 Adding box at: x=2 y=8 z=5 Center of solvent box is: 65.710222, -46.935873, 9.387175 Adding box at: x=2 y=8 z=6 Center of solvent box is: 65.710222, -46.935873, -9.387175 Adding box at: x=2 y=8 z=7 Center of solvent box is: 65.710222, -46.935873, -28.161524 Adding box at: x=2 y=8 z=8 Center of solvent box is: 65.710222, -46.935873, -46.935873 Adding box at: x=2 y=8 z=9 Center of solvent box is: 65.710222, -46.935873, -65.710222 Adding box at: x=2 y=8 z=10 Center of solvent box is: 65.710222, -46.935873, -84.484571 Adding box at: x=2 y=8 z=11 Center of solvent box is: 65.710222, -46.935873, -103.258920 Adding box at: x=2 y=9 z=0 Center of solvent box is: 65.710222, -65.710222, 103.258920 Adding box at: x=2 y=9 z=1 Center of solvent box is: 65.710222, -65.710222, 84.484571 Adding box at: x=2 y=9 z=2 Center of solvent box is: 65.710222, -65.710222, 65.710222 Adding box at: x=2 y=9 z=3 Center of solvent box is: 65.710222, -65.710222, 46.935873 Adding box at: x=2 y=9 z=4 Center of solvent box is: 65.710222, -65.710222, 28.161524 Adding box at: x=2 y=9 z=5 Center of solvent box is: 65.710222, -65.710222, 9.387175 Adding box at: x=2 y=9 z=6 Center of solvent box is: 65.710222, -65.710222, -9.387175 Adding box at: x=2 y=9 z=7 Center of solvent box is: 65.710222, -65.710222, -28.161524 Adding box at: x=2 y=9 z=8 Center of solvent box is: 65.710222, -65.710222, -46.935873 Adding box at: x=2 y=9 z=9 Center of solvent box is: 65.710222, -65.710222, -65.710222 Adding box at: x=2 y=9 z=10 Center of solvent box is: 65.710222, -65.710222, -84.484571 Adding box at: x=2 y=9 z=11 Center of solvent box is: 65.710222, -65.710222, -103.258920 Adding box at: x=2 y=10 z=0 Center of solvent box is: 65.710222, -84.484571, 103.258920 Adding box at: x=2 y=10 z=1 Center of solvent box is: 65.710222, -84.484571, 84.484571 Adding box at: x=2 y=10 z=2 Center of solvent box is: 65.710222, -84.484571, 65.710222 Adding box at: x=2 y=10 z=3 Center of solvent box is: 65.710222, -84.484571, 46.935873 Adding box at: x=2 y=10 z=4 Center of solvent box is: 65.710222, -84.484571, 28.161524 Adding box at: x=2 y=10 z=5 Center of solvent box is: 65.710222, -84.484571, 9.387175 Adding box at: x=2 y=10 z=6 Center of solvent box is: 65.710222, -84.484571, -9.387175 Adding box at: x=2 y=10 z=7 Center of solvent box is: 65.710222, -84.484571, -28.161524 Adding box at: x=2 y=10 z=8 Center of solvent box is: 65.710222, -84.484571, -46.935873 Adding box at: x=2 y=10 z=9 Center of solvent box is: 65.710222, -84.484571, -65.710222 Adding box at: x=2 y=10 z=10 Center of solvent box is: 65.710222, -84.484571, -84.484571 Adding box at: x=2 y=10 z=11 Center of solvent box is: 65.710222, -84.484571, -103.258920 Adding box at: x=2 y=11 z=0 Center of solvent box is: 65.710222, -103.258920, 103.258920 Adding box at: x=2 y=11 z=1 Center of solvent box is: 65.710222, -103.258920, 84.484571 Adding box at: x=2 y=11 z=2 Center of solvent box is: 65.710222, -103.258920, 65.710222 Adding box at: x=2 y=11 z=3 Center of solvent box is: 65.710222, -103.258920, 46.935873 Adding box at: x=2 y=11 z=4 Center of solvent box is: 65.710222, -103.258920, 28.161524 Adding box at: x=2 y=11 z=5 Center of solvent box is: 65.710222, -103.258920, 9.387175 Adding box at: x=2 y=11 z=6 Center of solvent box is: 65.710222, -103.258920, -9.387175 Adding box at: x=2 y=11 z=7 Center of solvent box is: 65.710222, -103.258920, -28.161524 Adding box at: x=2 y=11 z=8 Center of solvent box is: 65.710222, -103.258920, -46.935873 Adding box at: x=2 y=11 z=9 Center of solvent box is: 65.710222, -103.258920, -65.710222 Adding box at: x=2 y=11 z=10 Center of solvent box is: 65.710222, -103.258920, -84.484571 Adding box at: x=2 y=11 z=11 Center of solvent box is: 65.710222, -103.258920, -103.258920 Adding box at: x=3 y=0 z=0 Center of solvent box is: 46.935873, 103.258920, 103.258920 Adding box at: x=3 y=0 z=1 Center of solvent box is: 46.935873, 103.258920, 84.484571 Adding box at: x=3 y=0 z=2 Center of solvent box is: 46.935873, 103.258920, 65.710222 Adding box at: x=3 y=0 z=3 Center of solvent box is: 46.935873, 103.258920, 46.935873 Adding box at: x=3 y=0 z=4 Center of solvent box is: 46.935873, 103.258920, 28.161524 Adding box at: x=3 y=0 z=5 Center of solvent box is: 46.935873, 103.258920, 9.387175 Adding box at: x=3 y=0 z=6 Center of solvent box is: 46.935873, 103.258920, -9.387175 Adding box at: x=3 y=0 z=7 Center of solvent box is: 46.935873, 103.258920, -28.161524 Adding box at: x=3 y=0 z=8 Center of solvent box is: 46.935873, 103.258920, -46.935873 Adding box at: x=3 y=0 z=9 Center of solvent box is: 46.935873, 103.258920, -65.710222 Adding box at: x=3 y=0 z=10 Center of solvent box is: 46.935873, 103.258920, -84.484571 Adding box at: x=3 y=0 z=11 Center of solvent box is: 46.935873, 103.258920, -103.258920 Adding box at: x=3 y=1 z=0 Center of solvent box is: 46.935873, 84.484571, 103.258920 Adding box at: x=3 y=1 z=1 Center of solvent box is: 46.935873, 84.484571, 84.484571 Adding box at: x=3 y=1 z=2 Center of solvent box is: 46.935873, 84.484571, 65.710222 Adding box at: x=3 y=1 z=3 Center of solvent box is: 46.935873, 84.484571, 46.935873 Adding box at: x=3 y=1 z=4 Center of solvent box is: 46.935873, 84.484571, 28.161524 Adding box at: x=3 y=1 z=5 Center of solvent box is: 46.935873, 84.484571, 9.387175 Adding box at: x=3 y=1 z=6 Center of solvent box is: 46.935873, 84.484571, -9.387175 Adding box at: x=3 y=1 z=7 Center of solvent box is: 46.935873, 84.484571, -28.161524 Adding box at: x=3 y=1 z=8 Center of solvent box is: 46.935873, 84.484571, -46.935873 Adding box at: x=3 y=1 z=9 Center of solvent box is: 46.935873, 84.484571, -65.710222 Adding box at: x=3 y=1 z=10 Center of solvent box is: 46.935873, 84.484571, -84.484571 Adding box at: x=3 y=1 z=11 Center of solvent box is: 46.935873, 84.484571, -103.258920 Adding box at: x=3 y=2 z=0 Center of solvent box is: 46.935873, 65.710222, 103.258920 Adding box at: x=3 y=2 z=1 Center of solvent box is: 46.935873, 65.710222, 84.484571 Adding box at: x=3 y=2 z=2 Center of solvent box is: 46.935873, 65.710222, 65.710222 Adding box at: x=3 y=2 z=3 Center of solvent box is: 46.935873, 65.710222, 46.935873 Adding box at: x=3 y=2 z=4 Center of solvent box is: 46.935873, 65.710222, 28.161524 Adding box at: x=3 y=2 z=5 Center of solvent box is: 46.935873, 65.710222, 9.387175 Adding box at: x=3 y=2 z=6 Center of solvent box is: 46.935873, 65.710222, -9.387175 Adding box at: x=3 y=2 z=7 Center of solvent box is: 46.935873, 65.710222, -28.161524 Adding box at: x=3 y=2 z=8 Center of solvent box is: 46.935873, 65.710222, -46.935873 Adding box at: x=3 y=2 z=9 Center of solvent box is: 46.935873, 65.710222, -65.710222 Adding box at: x=3 y=2 z=10 Center of solvent box is: 46.935873, 65.710222, -84.484571 Adding box at: x=3 y=2 z=11 Center of solvent box is: 46.935873, 65.710222, -103.258920 Adding box at: x=3 y=3 z=0 Center of solvent box is: 46.935873, 46.935873, 103.258920 Adding box at: x=3 y=3 z=1 Center of solvent box is: 46.935873, 46.935873, 84.484571 Adding box at: x=3 y=3 z=2 Center of solvent box is: 46.935873, 46.935873, 65.710222 Adding box at: x=3 y=3 z=3 Center of solvent box is: 46.935873, 46.935873, 46.935873 Adding box at: x=3 y=3 z=4 Center of solvent box is: 46.935873, 46.935873, 28.161524 Adding box at: x=3 y=3 z=5 Center of solvent box is: 46.935873, 46.935873, 9.387175 Adding box at: x=3 y=3 z=6 Center of solvent box is: 46.935873, 46.935873, -9.387175 Adding box at: x=3 y=3 z=7 Center of solvent box is: 46.935873, 46.935873, -28.161524 Adding box at: x=3 y=3 z=8 Center of solvent box is: 46.935873, 46.935873, -46.935873 Adding box at: x=3 y=3 z=9 Center of solvent box is: 46.935873, 46.935873, -65.710222 Adding box at: x=3 y=3 z=10 Center of solvent box is: 46.935873, 46.935873, -84.484571 Adding box at: x=3 y=3 z=11 Center of solvent box is: 46.935873, 46.935873, -103.258920 Adding box at: x=3 y=4 z=0 Center of solvent box is: 46.935873, 28.161524, 103.258920 Adding box at: x=3 y=4 z=1 Center of solvent box is: 46.935873, 28.161524, 84.484571 Adding box at: x=3 y=4 z=2 Center of solvent box is: 46.935873, 28.161524, 65.710222 Adding box at: x=3 y=4 z=3 Center of solvent box is: 46.935873, 28.161524, 46.935873 Adding box at: x=3 y=4 z=4 Center of solvent box is: 46.935873, 28.161524, 28.161524 Adding box at: x=3 y=4 z=5 Center of solvent box is: 46.935873, 28.161524, 9.387175 Adding box at: x=3 y=4 z=6 Center of solvent box is: 46.935873, 28.161524, -9.387175 Adding box at: x=3 y=4 z=7 Center of solvent box is: 46.935873, 28.161524, -28.161524 Adding box at: x=3 y=4 z=8 Center of solvent box is: 46.935873, 28.161524, -46.935873 Adding box at: x=3 y=4 z=9 Center of solvent box is: 46.935873, 28.161524, -65.710222 Adding box at: x=3 y=4 z=10 Center of solvent box is: 46.935873, 28.161524, -84.484571 Adding box at: x=3 y=4 z=11 Center of solvent box is: 46.935873, 28.161524, -103.258920 Adding box at: x=3 y=5 z=0 Center of solvent box is: 46.935873, 9.387175, 103.258920 Adding box at: x=3 y=5 z=1 Center of solvent box is: 46.935873, 9.387175, 84.484571 Adding box at: x=3 y=5 z=2 Center of solvent box is: 46.935873, 9.387175, 65.710222 Adding box at: x=3 y=5 z=3 Center of solvent box is: 46.935873, 9.387175, 46.935873 Adding box at: x=3 y=5 z=4 Center of solvent box is: 46.935873, 9.387175, 28.161524 Adding box at: x=3 y=5 z=5 Center of solvent box is: 46.935873, 9.387175, 9.387175 Adding box at: x=3 y=5 z=6 Center of solvent box is: 46.935873, 9.387175, -9.387175 Adding box at: x=3 y=5 z=7 Center of solvent box is: 46.935873, 9.387175, -28.161524 Adding box at: x=3 y=5 z=8 Center of solvent box is: 46.935873, 9.387175, -46.935873 Adding box at: x=3 y=5 z=9 Center of solvent box is: 46.935873, 9.387175, -65.710222 Adding box at: x=3 y=5 z=10 Center of solvent box is: 46.935873, 9.387175, -84.484571 Adding box at: x=3 y=5 z=11 Center of solvent box is: 46.935873, 9.387175, -103.258920 Adding box at: x=3 y=6 z=0 Center of solvent box is: 46.935873, -9.387175, 103.258920 Adding box at: x=3 y=6 z=1 Center of solvent box is: 46.935873, -9.387175, 84.484571 Adding box at: x=3 y=6 z=2 Center of solvent box is: 46.935873, -9.387175, 65.710222 Adding box at: x=3 y=6 z=3 Center of solvent box is: 46.935873, -9.387175, 46.935873 Adding box at: x=3 y=6 z=4 Center of solvent box is: 46.935873, -9.387175, 28.161524 Adding box at: x=3 y=6 z=5 Center of solvent box is: 46.935873, -9.387175, 9.387175 Adding box at: x=3 y=6 z=6 Center of solvent box is: 46.935873, -9.387175, -9.387175 Adding box at: x=3 y=6 z=7 Center of solvent box is: 46.935873, -9.387175, -28.161524 Adding box at: x=3 y=6 z=8 Center of solvent box is: 46.935873, -9.387175, -46.935873 Adding box at: x=3 y=6 z=9 Center of solvent box is: 46.935873, -9.387175, -65.710222 Adding box at: x=3 y=6 z=10 Center of solvent box is: 46.935873, -9.387175, -84.484571 Adding box at: x=3 y=6 z=11 Center of solvent box is: 46.935873, -9.387175, -103.258920 Adding box at: x=3 y=7 z=0 Center of solvent box is: 46.935873, -28.161524, 103.258920 Adding box at: x=3 y=7 z=1 Center of solvent box is: 46.935873, -28.161524, 84.484571 Adding box at: x=3 y=7 z=2 Center of solvent box is: 46.935873, -28.161524, 65.710222 Adding box at: x=3 y=7 z=3 Center of solvent box is: 46.935873, -28.161524, 46.935873 Adding box at: x=3 y=7 z=4 Center of solvent box is: 46.935873, -28.161524, 28.161524 Adding box at: x=3 y=7 z=5 Center of solvent box is: 46.935873, -28.161524, 9.387175 Adding box at: x=3 y=7 z=6 Center of solvent box is: 46.935873, -28.161524, -9.387175 Adding box at: x=3 y=7 z=7 Center of solvent box is: 46.935873, -28.161524, -28.161524 Adding box at: x=3 y=7 z=8 Center of solvent box is: 46.935873, -28.161524, -46.935873 Adding box at: x=3 y=7 z=9 Center of solvent box is: 46.935873, -28.161524, -65.710222 Adding box at: x=3 y=7 z=10 Center of solvent box is: 46.935873, -28.161524, -84.484571 Adding box at: x=3 y=7 z=11 Center of solvent box is: 46.935873, -28.161524, -103.258920 Adding box at: x=3 y=8 z=0 Center of solvent box is: 46.935873, -46.935873, 103.258920 Adding box at: x=3 y=8 z=1 Center of solvent box is: 46.935873, -46.935873, 84.484571 Adding box at: x=3 y=8 z=2 Center of solvent box is: 46.935873, -46.935873, 65.710222 Adding box at: x=3 y=8 z=3 Center of solvent box is: 46.935873, -46.935873, 46.935873 Adding box at: x=3 y=8 z=4 Center of solvent box is: 46.935873, -46.935873, 28.161524 Adding box at: x=3 y=8 z=5 Center of solvent box is: 46.935873, -46.935873, 9.387175 Adding box at: x=3 y=8 z=6 Center of solvent box is: 46.935873, -46.935873, -9.387175 Adding box at: x=3 y=8 z=7 Center of solvent box is: 46.935873, -46.935873, -28.161524 Adding box at: x=3 y=8 z=8 Center of solvent box is: 46.935873, -46.935873, -46.935873 Adding box at: x=3 y=8 z=9 Center of solvent box is: 46.935873, -46.935873, -65.710222 Adding box at: x=3 y=8 z=10 Center of solvent box is: 46.935873, -46.935873, -84.484571 Adding box at: x=3 y=8 z=11 Center of solvent box is: 46.935873, -46.935873, -103.258920 Adding box at: x=3 y=9 z=0 Center of solvent box is: 46.935873, -65.710222, 103.258920 Adding box at: x=3 y=9 z=1 Center of solvent box is: 46.935873, -65.710222, 84.484571 Adding box at: x=3 y=9 z=2 Center of solvent box is: 46.935873, -65.710222, 65.710222 Adding box at: x=3 y=9 z=3 Center of solvent box is: 46.935873, -65.710222, 46.935873 Adding box at: x=3 y=9 z=4 Center of solvent box is: 46.935873, -65.710222, 28.161524 Adding box at: x=3 y=9 z=5 Center of solvent box is: 46.935873, -65.710222, 9.387175 Adding box at: x=3 y=9 z=6 Center of solvent box is: 46.935873, -65.710222, -9.387175 Adding box at: x=3 y=9 z=7 Center of solvent box is: 46.935873, -65.710222, -28.161524 Adding box at: x=3 y=9 z=8 Center of solvent box is: 46.935873, -65.710222, -46.935873 Adding box at: x=3 y=9 z=9 Center of solvent box is: 46.935873, -65.710222, -65.710222 Adding box at: x=3 y=9 z=10 Center of solvent box is: 46.935873, -65.710222, -84.484571 Adding box at: x=3 y=9 z=11 Center of solvent box is: 46.935873, -65.710222, -103.258920 Adding box at: x=3 y=10 z=0 Center of solvent box is: 46.935873, -84.484571, 103.258920 Adding box at: x=3 y=10 z=1 Center of solvent box is: 46.935873, -84.484571, 84.484571 Adding box at: x=3 y=10 z=2 Center of solvent box is: 46.935873, -84.484571, 65.710222 Adding box at: x=3 y=10 z=3 Center of solvent box is: 46.935873, -84.484571, 46.935873 Adding box at: x=3 y=10 z=4 Center of solvent box is: 46.935873, -84.484571, 28.161524 Adding box at: x=3 y=10 z=5 Center of solvent box is: 46.935873, -84.484571, 9.387175 Adding box at: x=3 y=10 z=6 Center of solvent box is: 46.935873, -84.484571, -9.387175 Adding box at: x=3 y=10 z=7 Center of solvent box is: 46.935873, -84.484571, -28.161524 Adding box at: x=3 y=10 z=8 Center of solvent box is: 46.935873, -84.484571, -46.935873 Adding box at: x=3 y=10 z=9 Center of solvent box is: 46.935873, -84.484571, -65.710222 Adding box at: x=3 y=10 z=10 Center of solvent box is: 46.935873, -84.484571, -84.484571 Adding box at: x=3 y=10 z=11 Center of solvent box is: 46.935873, -84.484571, -103.258920 Adding box at: x=3 y=11 z=0 Center of solvent box is: 46.935873, -103.258920, 103.258920 Adding box at: x=3 y=11 z=1 Center of solvent box is: 46.935873, -103.258920, 84.484571 Adding box at: x=3 y=11 z=2 Center of solvent box is: 46.935873, -103.258920, 65.710222 Adding box at: x=3 y=11 z=3 Center of solvent box is: 46.935873, -103.258920, 46.935873 Adding box at: x=3 y=11 z=4 Center of solvent box is: 46.935873, -103.258920, 28.161524 Adding box at: x=3 y=11 z=5 Center of solvent box is: 46.935873, -103.258920, 9.387175 Adding box at: x=3 y=11 z=6 Center of solvent box is: 46.935873, -103.258920, -9.387175 Adding box at: x=3 y=11 z=7 Center of solvent box is: 46.935873, -103.258920, -28.161524 Adding box at: x=3 y=11 z=8 Center of solvent box is: 46.935873, -103.258920, -46.935873 Adding box at: x=3 y=11 z=9 Center of solvent box is: 46.935873, -103.258920, -65.710222 Adding box at: x=3 y=11 z=10 Center of solvent box is: 46.935873, -103.258920, -84.484571 Adding box at: x=3 y=11 z=11 Center of solvent box is: 46.935873, -103.258920, -103.258920 Adding box at: x=4 y=0 z=0 Center of solvent box is: 28.161524, 103.258920, 103.258920 Adding box at: x=4 y=0 z=1 Center of solvent box is: 28.161524, 103.258920, 84.484571 Adding box at: x=4 y=0 z=2 Center of solvent box is: 28.161524, 103.258920, 65.710222 Adding box at: x=4 y=0 z=3 Center of solvent box is: 28.161524, 103.258920, 46.935873 Adding box at: x=4 y=0 z=4 Center of solvent box is: 28.161524, 103.258920, 28.161524 Adding box at: x=4 y=0 z=5 Center of solvent box is: 28.161524, 103.258920, 9.387175 Adding box at: x=4 y=0 z=6 Center of solvent box is: 28.161524, 103.258920, -9.387175 Adding box at: x=4 y=0 z=7 Center of solvent box is: 28.161524, 103.258920, -28.161524 Adding box at: x=4 y=0 z=8 Center of solvent box is: 28.161524, 103.258920, -46.935873 Adding box at: x=4 y=0 z=9 Center of solvent box is: 28.161524, 103.258920, -65.710222 Adding box at: x=4 y=0 z=10 Center of solvent box is: 28.161524, 103.258920, -84.484571 Adding box at: x=4 y=0 z=11 Center of solvent box is: 28.161524, 103.258920, -103.258920 Adding box at: x=4 y=1 z=0 Center of solvent box is: 28.161524, 84.484571, 103.258920 Adding box at: x=4 y=1 z=1 Center of solvent box is: 28.161524, 84.484571, 84.484571 Adding box at: x=4 y=1 z=2 Center of solvent box is: 28.161524, 84.484571, 65.710222 Adding box at: x=4 y=1 z=3 Center of solvent box is: 28.161524, 84.484571, 46.935873 Adding box at: x=4 y=1 z=4 Center of solvent box is: 28.161524, 84.484571, 28.161524 Adding box at: x=4 y=1 z=5 Center of solvent box is: 28.161524, 84.484571, 9.387175 Adding box at: x=4 y=1 z=6 Center of solvent box is: 28.161524, 84.484571, -9.387175 Adding box at: x=4 y=1 z=7 Center of solvent box is: 28.161524, 84.484571, -28.161524 Adding box at: x=4 y=1 z=8 Center of solvent box is: 28.161524, 84.484571, -46.935873 Adding box at: x=4 y=1 z=9 Center of solvent box is: 28.161524, 84.484571, -65.710222 Adding box at: x=4 y=1 z=10 Center of solvent box is: 28.161524, 84.484571, -84.484571 Adding box at: x=4 y=1 z=11 Center of solvent box is: 28.161524, 84.484571, -103.258920 Adding box at: x=4 y=2 z=0 Center of solvent box is: 28.161524, 65.710222, 103.258920 Adding box at: x=4 y=2 z=1 Center of solvent box is: 28.161524, 65.710222, 84.484571 Adding box at: x=4 y=2 z=2 Center of solvent box is: 28.161524, 65.710222, 65.710222 Adding box at: x=4 y=2 z=3 Center of solvent box is: 28.161524, 65.710222, 46.935873 Adding box at: x=4 y=2 z=4 Center of solvent box is: 28.161524, 65.710222, 28.161524 Adding box at: x=4 y=2 z=5 Center of solvent box is: 28.161524, 65.710222, 9.387175 Adding box at: x=4 y=2 z=6 Center of solvent box is: 28.161524, 65.710222, -9.387175 Adding box at: x=4 y=2 z=7 Center of solvent box is: 28.161524, 65.710222, -28.161524 Adding box at: x=4 y=2 z=8 Center of solvent box is: 28.161524, 65.710222, -46.935873 Adding box at: x=4 y=2 z=9 Center of solvent box is: 28.161524, 65.710222, -65.710222 Adding box at: x=4 y=2 z=10 Center of solvent box is: 28.161524, 65.710222, -84.484571 Adding box at: x=4 y=2 z=11 Center of solvent box is: 28.161524, 65.710222, -103.258920 Adding box at: x=4 y=3 z=0 Center of solvent box is: 28.161524, 46.935873, 103.258920 Adding box at: x=4 y=3 z=1 Center of solvent box is: 28.161524, 46.935873, 84.484571 Adding box at: x=4 y=3 z=2 Center of solvent box is: 28.161524, 46.935873, 65.710222 Adding box at: x=4 y=3 z=3 Center of solvent box is: 28.161524, 46.935873, 46.935873 Adding box at: x=4 y=3 z=4 Center of solvent box is: 28.161524, 46.935873, 28.161524 Adding box at: x=4 y=3 z=5 Center of solvent box is: 28.161524, 46.935873, 9.387175 Adding box at: x=4 y=3 z=6 Center of solvent box is: 28.161524, 46.935873, -9.387175 Adding box at: x=4 y=3 z=7 Center of solvent box is: 28.161524, 46.935873, -28.161524 Adding box at: x=4 y=3 z=8 Center of solvent box is: 28.161524, 46.935873, -46.935873 Adding box at: x=4 y=3 z=9 Center of solvent box is: 28.161524, 46.935873, -65.710222 Adding box at: x=4 y=3 z=10 Center of solvent box is: 28.161524, 46.935873, -84.484571 Adding box at: x=4 y=3 z=11 Center of solvent box is: 28.161524, 46.935873, -103.258920 Adding box at: x=4 y=4 z=0 Center of solvent box is: 28.161524, 28.161524, 103.258920 Adding box at: x=4 y=4 z=1 Center of solvent box is: 28.161524, 28.161524, 84.484571 Adding box at: x=4 y=4 z=2 Center of solvent box is: 28.161524, 28.161524, 65.710222 Adding box at: x=4 y=4 z=3 Center of solvent box is: 28.161524, 28.161524, 46.935873 Adding box at: x=4 y=4 z=4 Center of solvent box is: 28.161524, 28.161524, 28.161524 Adding box at: x=4 y=4 z=5 Center of solvent box is: 28.161524, 28.161524, 9.387175 Adding box at: x=4 y=4 z=6 Center of solvent box is: 28.161524, 28.161524, -9.387175 Adding box at: x=4 y=4 z=7 Center of solvent box is: 28.161524, 28.161524, -28.161524 Adding box at: x=4 y=4 z=8 Center of solvent box is: 28.161524, 28.161524, -46.935873 Adding box at: x=4 y=4 z=9 Center of solvent box is: 28.161524, 28.161524, -65.710222 Adding box at: x=4 y=4 z=10 Center of solvent box is: 28.161524, 28.161524, -84.484571 Adding box at: x=4 y=4 z=11 Center of solvent box is: 28.161524, 28.161524, -103.258920 Adding box at: x=4 y=5 z=0 Center of solvent box is: 28.161524, 9.387175, 103.258920 Adding box at: x=4 y=5 z=1 Center of solvent box is: 28.161524, 9.387175, 84.484571 Adding box at: x=4 y=5 z=2 Center of solvent box is: 28.161524, 9.387175, 65.710222 Adding box at: x=4 y=5 z=3 Center of solvent box is: 28.161524, 9.387175, 46.935873 Adding box at: x=4 y=5 z=4 Center of solvent box is: 28.161524, 9.387175, 28.161524 Adding box at: x=4 y=5 z=5 Center of solvent box is: 28.161524, 9.387175, 9.387175 Adding box at: x=4 y=5 z=6 Center of solvent box is: 28.161524, 9.387175, -9.387175 Adding box at: x=4 y=5 z=7 Center of solvent box is: 28.161524, 9.387175, -28.161524 Adding box at: x=4 y=5 z=8 Center of solvent box is: 28.161524, 9.387175, -46.935873 Adding box at: x=4 y=5 z=9 Center of solvent box is: 28.161524, 9.387175, -65.710222 Adding box at: x=4 y=5 z=10 Center of solvent box is: 28.161524, 9.387175, -84.484571 Adding box at: x=4 y=5 z=11 Center of solvent box is: 28.161524, 9.387175, -103.258920 Adding box at: x=4 y=6 z=0 Center of solvent box is: 28.161524, -9.387175, 103.258920 Adding box at: x=4 y=6 z=1 Center of solvent box is: 28.161524, -9.387175, 84.484571 Adding box at: x=4 y=6 z=2 Center of solvent box is: 28.161524, -9.387175, 65.710222 Adding box at: x=4 y=6 z=3 Center of solvent box is: 28.161524, -9.387175, 46.935873 Adding box at: x=4 y=6 z=4 Center of solvent box is: 28.161524, -9.387175, 28.161524 Adding box at: x=4 y=6 z=5 Center of solvent box is: 28.161524, -9.387175, 9.387175 Adding box at: x=4 y=6 z=6 Center of solvent box is: 28.161524, -9.387175, -9.387175 Adding box at: x=4 y=6 z=7 Center of solvent box is: 28.161524, -9.387175, -28.161524 Adding box at: x=4 y=6 z=8 Center of solvent box is: 28.161524, -9.387175, -46.935873 Adding box at: x=4 y=6 z=9 Center of solvent box is: 28.161524, -9.387175, -65.710222 Adding box at: x=4 y=6 z=10 Center of solvent box is: 28.161524, -9.387175, -84.484571 Adding box at: x=4 y=6 z=11 Center of solvent box is: 28.161524, -9.387175, -103.258920 Adding box at: x=4 y=7 z=0 Center of solvent box is: 28.161524, -28.161524, 103.258920 Adding box at: x=4 y=7 z=1 Center of solvent box is: 28.161524, -28.161524, 84.484571 Adding box at: x=4 y=7 z=2 Center of solvent box is: 28.161524, -28.161524, 65.710222 Adding box at: x=4 y=7 z=3 Center of solvent box is: 28.161524, -28.161524, 46.935873 Adding box at: x=4 y=7 z=4 Center of solvent box is: 28.161524, -28.161524, 28.161524 Adding box at: x=4 y=7 z=5 Center of solvent box is: 28.161524, -28.161524, 9.387175 Adding box at: x=4 y=7 z=6 Center of solvent box is: 28.161524, -28.161524, -9.387175 Adding box at: x=4 y=7 z=7 Center of solvent box is: 28.161524, -28.161524, -28.161524 Adding box at: x=4 y=7 z=8 Center of solvent box is: 28.161524, -28.161524, -46.935873 Adding box at: x=4 y=7 z=9 Center of solvent box is: 28.161524, -28.161524, -65.710222 Adding box at: x=4 y=7 z=10 Center of solvent box is: 28.161524, -28.161524, -84.484571 Adding box at: x=4 y=7 z=11 Center of solvent box is: 28.161524, -28.161524, -103.258920 Adding box at: x=4 y=8 z=0 Center of solvent box is: 28.161524, -46.935873, 103.258920 Adding box at: x=4 y=8 z=1 Center of solvent box is: 28.161524, -46.935873, 84.484571 Adding box at: x=4 y=8 z=2 Center of solvent box is: 28.161524, -46.935873, 65.710222 Adding box at: x=4 y=8 z=3 Center of solvent box is: 28.161524, -46.935873, 46.935873 Adding box at: x=4 y=8 z=4 Center of solvent box is: 28.161524, -46.935873, 28.161524 Adding box at: x=4 y=8 z=5 Center of solvent box is: 28.161524, -46.935873, 9.387175 Adding box at: x=4 y=8 z=6 Center of solvent box is: 28.161524, -46.935873, -9.387175 Adding box at: x=4 y=8 z=7 Center of solvent box is: 28.161524, -46.935873, -28.161524 Adding box at: x=4 y=8 z=8 Center of solvent box is: 28.161524, -46.935873, -46.935873 Adding box at: x=4 y=8 z=9 Center of solvent box is: 28.161524, -46.935873, -65.710222 Adding box at: x=4 y=8 z=10 Center of solvent box is: 28.161524, -46.935873, -84.484571 Adding box at: x=4 y=8 z=11 Center of solvent box is: 28.161524, -46.935873, -103.258920 Adding box at: x=4 y=9 z=0 Center of solvent box is: 28.161524, -65.710222, 103.258920 Adding box at: x=4 y=9 z=1 Center of solvent box is: 28.161524, -65.710222, 84.484571 Adding box at: x=4 y=9 z=2 Center of solvent box is: 28.161524, -65.710222, 65.710222 Adding box at: x=4 y=9 z=3 Center of solvent box is: 28.161524, -65.710222, 46.935873 Adding box at: x=4 y=9 z=4 Center of solvent box is: 28.161524, -65.710222, 28.161524 Adding box at: x=4 y=9 z=5 Center of solvent box is: 28.161524, -65.710222, 9.387175 Adding box at: x=4 y=9 z=6 Center of solvent box is: 28.161524, -65.710222, -9.387175 Adding box at: x=4 y=9 z=7 Center of solvent box is: 28.161524, -65.710222, -28.161524 Adding box at: x=4 y=9 z=8 Center of solvent box is: 28.161524, -65.710222, -46.935873 Adding box at: x=4 y=9 z=9 Center of solvent box is: 28.161524, -65.710222, -65.710222 Adding box at: x=4 y=9 z=10 Center of solvent box is: 28.161524, -65.710222, -84.484571 Adding box at: x=4 y=9 z=11 Center of solvent box is: 28.161524, -65.710222, -103.258920 Adding box at: x=4 y=10 z=0 Center of solvent box is: 28.161524, -84.484571, 103.258920 Adding box at: x=4 y=10 z=1 Center of solvent box is: 28.161524, -84.484571, 84.484571 Adding box at: x=4 y=10 z=2 Center of solvent box is: 28.161524, -84.484571, 65.710222 Adding box at: x=4 y=10 z=3 Center of solvent box is: 28.161524, -84.484571, 46.935873 Adding box at: x=4 y=10 z=4 Center of solvent box is: 28.161524, -84.484571, 28.161524 Adding box at: x=4 y=10 z=5 Center of solvent box is: 28.161524, -84.484571, 9.387175 Adding box at: x=4 y=10 z=6 Center of solvent box is: 28.161524, -84.484571, -9.387175 Adding box at: x=4 y=10 z=7 Center of solvent box is: 28.161524, -84.484571, -28.161524 Adding box at: x=4 y=10 z=8 Center of solvent box is: 28.161524, -84.484571, -46.935873 Adding box at: x=4 y=10 z=9 Center of solvent box is: 28.161524, -84.484571, -65.710222 Adding box at: x=4 y=10 z=10 Center of solvent box is: 28.161524, -84.484571, -84.484571 Adding box at: x=4 y=10 z=11 Center of solvent box is: 28.161524, -84.484571, -103.258920 Adding box at: x=4 y=11 z=0 Center of solvent box is: 28.161524, -103.258920, 103.258920 Adding box at: x=4 y=11 z=1 Center of solvent box is: 28.161524, -103.258920, 84.484571 Adding box at: x=4 y=11 z=2 Center of solvent box is: 28.161524, -103.258920, 65.710222 Adding box at: x=4 y=11 z=3 Center of solvent box is: 28.161524, -103.258920, 46.935873 Adding box at: x=4 y=11 z=4 Center of solvent box is: 28.161524, -103.258920, 28.161524 Adding box at: x=4 y=11 z=5 Center of solvent box is: 28.161524, -103.258920, 9.387175 Adding box at: x=4 y=11 z=6 Center of solvent box is: 28.161524, -103.258920, -9.387175 Adding box at: x=4 y=11 z=7 Center of solvent box is: 28.161524, -103.258920, -28.161524 Adding box at: x=4 y=11 z=8 Center of solvent box is: 28.161524, -103.258920, -46.935873 Adding box at: x=4 y=11 z=9 Center of solvent box is: 28.161524, -103.258920, -65.710222 Adding box at: x=4 y=11 z=10 Center of solvent box is: 28.161524, -103.258920, -84.484571 Adding box at: x=4 y=11 z=11 Center of solvent box is: 28.161524, -103.258920, -103.258920 Adding box at: x=5 y=0 z=0 Center of solvent box is: 9.387175, 103.258920, 103.258920 Adding box at: x=5 y=0 z=1 Center of solvent box is: 9.387175, 103.258920, 84.484571 Adding box at: x=5 y=0 z=2 Center of solvent box is: 9.387175, 103.258920, 65.710222 Adding box at: x=5 y=0 z=3 Center of solvent box is: 9.387175, 103.258920, 46.935873 Adding box at: x=5 y=0 z=4 Center of solvent box is: 9.387175, 103.258920, 28.161524 Adding box at: x=5 y=0 z=5 Center of solvent box is: 9.387175, 103.258920, 9.387175 Adding box at: x=5 y=0 z=6 Center of solvent box is: 9.387175, 103.258920, -9.387175 Adding box at: x=5 y=0 z=7 Center of solvent box is: 9.387175, 103.258920, -28.161524 Adding box at: x=5 y=0 z=8 Center of solvent box is: 9.387175, 103.258920, -46.935873 Adding box at: x=5 y=0 z=9 Center of solvent box is: 9.387175, 103.258920, -65.710222 Adding box at: x=5 y=0 z=10 Center of solvent box is: 9.387175, 103.258920, -84.484571 Adding box at: x=5 y=0 z=11 Center of solvent box is: 9.387175, 103.258920, -103.258920 Adding box at: x=5 y=1 z=0 Center of solvent box is: 9.387175, 84.484571, 103.258920 Adding box at: x=5 y=1 z=1 Center of solvent box is: 9.387175, 84.484571, 84.484571 Adding box at: x=5 y=1 z=2 Center of solvent box is: 9.387175, 84.484571, 65.710222 Adding box at: x=5 y=1 z=3 Center of solvent box is: 9.387175, 84.484571, 46.935873 Adding box at: x=5 y=1 z=4 Center of solvent box is: 9.387175, 84.484571, 28.161524 Adding box at: x=5 y=1 z=5 Center of solvent box is: 9.387175, 84.484571, 9.387175 Adding box at: x=5 y=1 z=6 Center of solvent box is: 9.387175, 84.484571, -9.387175 Adding box at: x=5 y=1 z=7 Center of solvent box is: 9.387175, 84.484571, -28.161524 Adding box at: x=5 y=1 z=8 Center of solvent box is: 9.387175, 84.484571, -46.935873 Adding box at: x=5 y=1 z=9 Center of solvent box is: 9.387175, 84.484571, -65.710222 Adding box at: x=5 y=1 z=10 Center of solvent box is: 9.387175, 84.484571, -84.484571 Adding box at: x=5 y=1 z=11 Center of solvent box is: 9.387175, 84.484571, -103.258920 Adding box at: x=5 y=2 z=0 Center of solvent box is: 9.387175, 65.710222, 103.258920 Adding box at: x=5 y=2 z=1 Center of solvent box is: 9.387175, 65.710222, 84.484571 Adding box at: x=5 y=2 z=2 Center of solvent box is: 9.387175, 65.710222, 65.710222 Adding box at: x=5 y=2 z=3 Center of solvent box is: 9.387175, 65.710222, 46.935873 Adding box at: x=5 y=2 z=4 Center of solvent box is: 9.387175, 65.710222, 28.161524 Adding box at: x=5 y=2 z=5 Center of solvent box is: 9.387175, 65.710222, 9.387175 Adding box at: x=5 y=2 z=6 Center of solvent box is: 9.387175, 65.710222, -9.387175 Adding box at: x=5 y=2 z=7 Center of solvent box is: 9.387175, 65.710222, -28.161524 Adding box at: x=5 y=2 z=8 Center of solvent box is: 9.387175, 65.710222, -46.935873 Adding box at: x=5 y=2 z=9 Center of solvent box is: 9.387175, 65.710222, -65.710222 Adding box at: x=5 y=2 z=10 Center of solvent box is: 9.387175, 65.710222, -84.484571 Adding box at: x=5 y=2 z=11 Center of solvent box is: 9.387175, 65.710222, -103.258920 Adding box at: x=5 y=3 z=0 Center of solvent box is: 9.387175, 46.935873, 103.258920 Adding box at: x=5 y=3 z=1 Center of solvent box is: 9.387175, 46.935873, 84.484571 Adding box at: x=5 y=3 z=2 Center of solvent box is: 9.387175, 46.935873, 65.710222 Adding box at: x=5 y=3 z=3 Center of solvent box is: 9.387175, 46.935873, 46.935873 Adding box at: x=5 y=3 z=4 Center of solvent box is: 9.387175, 46.935873, 28.161524 Adding box at: x=5 y=3 z=5 Center of solvent box is: 9.387175, 46.935873, 9.387175 Adding box at: x=5 y=3 z=6 Center of solvent box is: 9.387175, 46.935873, -9.387175 Adding box at: x=5 y=3 z=7 Center of solvent box is: 9.387175, 46.935873, -28.161524 Adding box at: x=5 y=3 z=8 Center of solvent box is: 9.387175, 46.935873, -46.935873 Adding box at: x=5 y=3 z=9 Center of solvent box is: 9.387175, 46.935873, -65.710222 Adding box at: x=5 y=3 z=10 Center of solvent box is: 9.387175, 46.935873, -84.484571 Adding box at: x=5 y=3 z=11 Center of solvent box is: 9.387175, 46.935873, -103.258920 Adding box at: x=5 y=4 z=0 Center of solvent box is: 9.387175, 28.161524, 103.258920 Adding box at: x=5 y=4 z=1 Center of solvent box is: 9.387175, 28.161524, 84.484571 Adding box at: x=5 y=4 z=2 Center of solvent box is: 9.387175, 28.161524, 65.710222 Adding box at: x=5 y=4 z=3 Center of solvent box is: 9.387175, 28.161524, 46.935873 Adding box at: x=5 y=4 z=4 Center of solvent box is: 9.387175, 28.161524, 28.161524 Adding box at: x=5 y=4 z=5 Center of solvent box is: 9.387175, 28.161524, 9.387175 Adding box at: x=5 y=4 z=6 Center of solvent box is: 9.387175, 28.161524, -9.387175 Adding box at: x=5 y=4 z=7 Center of solvent box is: 9.387175, 28.161524, -28.161524 Adding box at: x=5 y=4 z=8 Center of solvent box is: 9.387175, 28.161524, -46.935873 Adding box at: x=5 y=4 z=9 Center of solvent box is: 9.387175, 28.161524, -65.710222 Adding box at: x=5 y=4 z=10 Center of solvent box is: 9.387175, 28.161524, -84.484571 Adding box at: x=5 y=4 z=11 Center of solvent box is: 9.387175, 28.161524, -103.258920 Adding box at: x=5 y=5 z=0 Center of solvent box is: 9.387175, 9.387175, 103.258920 Adding box at: x=5 y=5 z=1 Center of solvent box is: 9.387175, 9.387175, 84.484571 Adding box at: x=5 y=5 z=2 Center of solvent box is: 9.387175, 9.387175, 65.710222 Adding box at: x=5 y=5 z=3 Center of solvent box is: 9.387175, 9.387175, 46.935873 Adding box at: x=5 y=5 z=4 Center of solvent box is: 9.387175, 9.387175, 28.161524 Adding box at: x=5 y=5 z=5 Center of solvent box is: 9.387175, 9.387175, 9.387175 Adding box at: x=5 y=5 z=6 Center of solvent box is: 9.387175, 9.387175, -9.387175 Adding box at: x=5 y=5 z=7 Center of solvent box is: 9.387175, 9.387175, -28.161524 Adding box at: x=5 y=5 z=8 Center of solvent box is: 9.387175, 9.387175, -46.935873 Adding box at: x=5 y=5 z=9 Center of solvent box is: 9.387175, 9.387175, -65.710222 Adding box at: x=5 y=5 z=10 Center of solvent box is: 9.387175, 9.387175, -84.484571 Adding box at: x=5 y=5 z=11 Center of solvent box is: 9.387175, 9.387175, -103.258920 Adding box at: x=5 y=6 z=0 Center of solvent box is: 9.387175, -9.387175, 103.258920 Adding box at: x=5 y=6 z=1 Center of solvent box is: 9.387175, -9.387175, 84.484571 Adding box at: x=5 y=6 z=2 Center of solvent box is: 9.387175, -9.387175, 65.710222 Adding box at: x=5 y=6 z=3 Center of solvent box is: 9.387175, -9.387175, 46.935873 Adding box at: x=5 y=6 z=4 Center of solvent box is: 9.387175, -9.387175, 28.161524 Adding box at: x=5 y=6 z=5 Center of solvent box is: 9.387175, -9.387175, 9.387175 Adding box at: x=5 y=6 z=6 Center of solvent box is: 9.387175, -9.387175, -9.387175 Adding box at: x=5 y=6 z=7 Center of solvent box is: 9.387175, -9.387175, -28.161524 Adding box at: x=5 y=6 z=8 Center of solvent box is: 9.387175, -9.387175, -46.935873 Adding box at: x=5 y=6 z=9 Center of solvent box is: 9.387175, -9.387175, -65.710222 Adding box at: x=5 y=6 z=10 Center of solvent box is: 9.387175, -9.387175, -84.484571 Adding box at: x=5 y=6 z=11 Center of solvent box is: 9.387175, -9.387175, -103.258920 Adding box at: x=5 y=7 z=0 Center of solvent box is: 9.387175, -28.161524, 103.258920 Adding box at: x=5 y=7 z=1 Center of solvent box is: 9.387175, -28.161524, 84.484571 Adding box at: x=5 y=7 z=2 Center of solvent box is: 9.387175, -28.161524, 65.710222 Adding box at: x=5 y=7 z=3 Center of solvent box is: 9.387175, -28.161524, 46.935873 Adding box at: x=5 y=7 z=4 Center of solvent box is: 9.387175, -28.161524, 28.161524 Adding box at: x=5 y=7 z=5 Center of solvent box is: 9.387175, -28.161524, 9.387175 Adding box at: x=5 y=7 z=6 Center of solvent box is: 9.387175, -28.161524, -9.387175 Adding box at: x=5 y=7 z=7 Center of solvent box is: 9.387175, -28.161524, -28.161524 Adding box at: x=5 y=7 z=8 Center of solvent box is: 9.387175, -28.161524, -46.935873 Adding box at: x=5 y=7 z=9 Center of solvent box is: 9.387175, -28.161524, -65.710222 Adding box at: x=5 y=7 z=10 Center of solvent box is: 9.387175, -28.161524, -84.484571 Adding box at: x=5 y=7 z=11 Center of solvent box is: 9.387175, -28.161524, -103.258920 Adding box at: x=5 y=8 z=0 Center of solvent box is: 9.387175, -46.935873, 103.258920 Adding box at: x=5 y=8 z=1 Center of solvent box is: 9.387175, -46.935873, 84.484571 Adding box at: x=5 y=8 z=2 Center of solvent box is: 9.387175, -46.935873, 65.710222 Adding box at: x=5 y=8 z=3 Center of solvent box is: 9.387175, -46.935873, 46.935873 Adding box at: x=5 y=8 z=4 Center of solvent box is: 9.387175, -46.935873, 28.161524 Adding box at: x=5 y=8 z=5 Center of solvent box is: 9.387175, -46.935873, 9.387175 Adding box at: x=5 y=8 z=6 Center of solvent box is: 9.387175, -46.935873, -9.387175 Adding box at: x=5 y=8 z=7 Center of solvent box is: 9.387175, -46.935873, -28.161524 Adding box at: x=5 y=8 z=8 Center of solvent box is: 9.387175, -46.935873, -46.935873 Adding box at: x=5 y=8 z=9 Center of solvent box is: 9.387175, -46.935873, -65.710222 Adding box at: x=5 y=8 z=10 Center of solvent box is: 9.387175, -46.935873, -84.484571 Adding box at: x=5 y=8 z=11 Center of solvent box is: 9.387175, -46.935873, -103.258920 Adding box at: x=5 y=9 z=0 Center of solvent box is: 9.387175, -65.710222, 103.258920 Adding box at: x=5 y=9 z=1 Center of solvent box is: 9.387175, -65.710222, 84.484571 Adding box at: x=5 y=9 z=2 Center of solvent box is: 9.387175, -65.710222, 65.710222 Adding box at: x=5 y=9 z=3 Center of solvent box is: 9.387175, -65.710222, 46.935873 Adding box at: x=5 y=9 z=4 Center of solvent box is: 9.387175, -65.710222, 28.161524 Adding box at: x=5 y=9 z=5 Center of solvent box is: 9.387175, -65.710222, 9.387175 Adding box at: x=5 y=9 z=6 Center of solvent box is: 9.387175, -65.710222, -9.387175 Adding box at: x=5 y=9 z=7 Center of solvent box is: 9.387175, -65.710222, -28.161524 Adding box at: x=5 y=9 z=8 Center of solvent box is: 9.387175, -65.710222, -46.935873 Adding box at: x=5 y=9 z=9 Center of solvent box is: 9.387175, -65.710222, -65.710222 Adding box at: x=5 y=9 z=10 Center of solvent box is: 9.387175, -65.710222, -84.484571 Adding box at: x=5 y=9 z=11 Center of solvent box is: 9.387175, -65.710222, -103.258920 Adding box at: x=5 y=10 z=0 Center of solvent box is: 9.387175, -84.484571, 103.258920 Adding box at: x=5 y=10 z=1 Center of solvent box is: 9.387175, -84.484571, 84.484571 Adding box at: x=5 y=10 z=2 Center of solvent box is: 9.387175, -84.484571, 65.710222 Adding box at: x=5 y=10 z=3 Center of solvent box is: 9.387175, -84.484571, 46.935873 Adding box at: x=5 y=10 z=4 Center of solvent box is: 9.387175, -84.484571, 28.161524 Adding box at: x=5 y=10 z=5 Center of solvent box is: 9.387175, -84.484571, 9.387175 Adding box at: x=5 y=10 z=6 Center of solvent box is: 9.387175, -84.484571, -9.387175 Adding box at: x=5 y=10 z=7 Center of solvent box is: 9.387175, -84.484571, -28.161524 Adding box at: x=5 y=10 z=8 Center of solvent box is: 9.387175, -84.484571, -46.935873 Adding box at: x=5 y=10 z=9 Center of solvent box is: 9.387175, -84.484571, -65.710222 Adding box at: x=5 y=10 z=10 Center of solvent box is: 9.387175, -84.484571, -84.484571 Adding box at: x=5 y=10 z=11 Center of solvent box is: 9.387175, -84.484571, -103.258920 Adding box at: x=5 y=11 z=0 Center of solvent box is: 9.387175, -103.258920, 103.258920 Adding box at: x=5 y=11 z=1 Center of solvent box is: 9.387175, -103.258920, 84.484571 Adding box at: x=5 y=11 z=2 Center of solvent box is: 9.387175, -103.258920, 65.710222 Adding box at: x=5 y=11 z=3 Center of solvent box is: 9.387175, -103.258920, 46.935873 Adding box at: x=5 y=11 z=4 Center of solvent box is: 9.387175, -103.258920, 28.161524 Adding box at: x=5 y=11 z=5 Center of solvent box is: 9.387175, -103.258920, 9.387175 Adding box at: x=5 y=11 z=6 Center of solvent box is: 9.387175, -103.258920, -9.387175 Adding box at: x=5 y=11 z=7 Center of solvent box is: 9.387175, -103.258920, -28.161524 Adding box at: x=5 y=11 z=8 Center of solvent box is: 9.387175, -103.258920, -46.935873 Adding box at: x=5 y=11 z=9 Center of solvent box is: 9.387175, -103.258920, -65.710222 Adding box at: x=5 y=11 z=10 Center of solvent box is: 9.387175, -103.258920, -84.484571 Adding box at: x=5 y=11 z=11 Center of solvent box is: 9.387175, -103.258920, -103.258920 Adding box at: x=6 y=0 z=0 Center of solvent box is: -9.387175, 103.258920, 103.258920 Adding box at: x=6 y=0 z=1 Center of solvent box is: -9.387175, 103.258920, 84.484571 Adding box at: x=6 y=0 z=2 Center of solvent box is: -9.387175, 103.258920, 65.710222 Adding box at: x=6 y=0 z=3 Center of solvent box is: -9.387175, 103.258920, 46.935873 Adding box at: x=6 y=0 z=4 Center of solvent box is: -9.387175, 103.258920, 28.161524 Adding box at: x=6 y=0 z=5 Center of solvent box is: -9.387175, 103.258920, 9.387175 Adding box at: x=6 y=0 z=6 Center of solvent box is: -9.387175, 103.258920, -9.387175 Adding box at: x=6 y=0 z=7 Center of solvent box is: -9.387175, 103.258920, -28.161524 Adding box at: x=6 y=0 z=8 Center of solvent box is: -9.387175, 103.258920, -46.935873 Adding box at: x=6 y=0 z=9 Center of solvent box is: -9.387175, 103.258920, -65.710222 Adding box at: x=6 y=0 z=10 Center of solvent box is: -9.387175, 103.258920, -84.484571 Adding box at: x=6 y=0 z=11 Center of solvent box is: -9.387175, 103.258920, -103.258920 Adding box at: x=6 y=1 z=0 Center of solvent box is: -9.387175, 84.484571, 103.258920 Adding box at: x=6 y=1 z=1 Center of solvent box is: -9.387175, 84.484571, 84.484571 Adding box at: x=6 y=1 z=2 Center of solvent box is: -9.387175, 84.484571, 65.710222 Adding box at: x=6 y=1 z=3 Center of solvent box is: -9.387175, 84.484571, 46.935873 Adding box at: x=6 y=1 z=4 Center of solvent box is: -9.387175, 84.484571, 28.161524 Adding box at: x=6 y=1 z=5 Center of solvent box is: -9.387175, 84.484571, 9.387175 Adding box at: x=6 y=1 z=6 Center of solvent box is: -9.387175, 84.484571, -9.387175 Adding box at: x=6 y=1 z=7 Center of solvent box is: -9.387175, 84.484571, -28.161524 Adding box at: x=6 y=1 z=8 Center of solvent box is: -9.387175, 84.484571, -46.935873 Adding box at: x=6 y=1 z=9 Center of solvent box is: -9.387175, 84.484571, -65.710222 Adding box at: x=6 y=1 z=10 Center of solvent box is: -9.387175, 84.484571, -84.484571 Adding box at: x=6 y=1 z=11 Center of solvent box is: -9.387175, 84.484571, -103.258920 Adding box at: x=6 y=2 z=0 Center of solvent box is: -9.387175, 65.710222, 103.258920 Adding box at: x=6 y=2 z=1 Center of solvent box is: -9.387175, 65.710222, 84.484571 Adding box at: x=6 y=2 z=2 Center of solvent box is: -9.387175, 65.710222, 65.710222 Adding box at: x=6 y=2 z=3 Center of solvent box is: -9.387175, 65.710222, 46.935873 Adding box at: x=6 y=2 z=4 Center of solvent box is: -9.387175, 65.710222, 28.161524 Adding box at: x=6 y=2 z=5 Center of solvent box is: -9.387175, 65.710222, 9.387175 Adding box at: x=6 y=2 z=6 Center of solvent box is: -9.387175, 65.710222, -9.387175 Adding box at: x=6 y=2 z=7 Center of solvent box is: -9.387175, 65.710222, -28.161524 Adding box at: x=6 y=2 z=8 Center of solvent box is: -9.387175, 65.710222, -46.935873 Adding box at: x=6 y=2 z=9 Center of solvent box is: -9.387175, 65.710222, -65.710222 Adding box at: x=6 y=2 z=10 Center of solvent box is: -9.387175, 65.710222, -84.484571 Adding box at: x=6 y=2 z=11 Center of solvent box is: -9.387175, 65.710222, -103.258920 Adding box at: x=6 y=3 z=0 Center of solvent box is: -9.387175, 46.935873, 103.258920 Adding box at: x=6 y=3 z=1 Center of solvent box is: -9.387175, 46.935873, 84.484571 Adding box at: x=6 y=3 z=2 Center of solvent box is: -9.387175, 46.935873, 65.710222 Adding box at: x=6 y=3 z=3 Center of solvent box is: -9.387175, 46.935873, 46.935873 Adding box at: x=6 y=3 z=4 Center of solvent box is: -9.387175, 46.935873, 28.161524 Adding box at: x=6 y=3 z=5 Center of solvent box is: -9.387175, 46.935873, 9.387175 Adding box at: x=6 y=3 z=6 Center of solvent box is: -9.387175, 46.935873, -9.387175 Adding box at: x=6 y=3 z=7 Center of solvent box is: -9.387175, 46.935873, -28.161524 Adding box at: x=6 y=3 z=8 Center of solvent box is: -9.387175, 46.935873, -46.935873 Adding box at: x=6 y=3 z=9 Center of solvent box is: -9.387175, 46.935873, -65.710222 Adding box at: x=6 y=3 z=10 Center of solvent box is: -9.387175, 46.935873, -84.484571 Adding box at: x=6 y=3 z=11 Center of solvent box is: -9.387175, 46.935873, -103.258920 Adding box at: x=6 y=4 z=0 Center of solvent box is: -9.387175, 28.161524, 103.258920 Adding box at: x=6 y=4 z=1 Center of solvent box is: -9.387175, 28.161524, 84.484571 Adding box at: x=6 y=4 z=2 Center of solvent box is: -9.387175, 28.161524, 65.710222 Adding box at: x=6 y=4 z=3 Center of solvent box is: -9.387175, 28.161524, 46.935873 Adding box at: x=6 y=4 z=4 Center of solvent box is: -9.387175, 28.161524, 28.161524 Adding box at: x=6 y=4 z=5 Center of solvent box is: -9.387175, 28.161524, 9.387175 Adding box at: x=6 y=4 z=6 Center of solvent box is: -9.387175, 28.161524, -9.387175 Adding box at: x=6 y=4 z=7 Center of solvent box is: -9.387175, 28.161524, -28.161524 Adding box at: x=6 y=4 z=8 Center of solvent box is: -9.387175, 28.161524, -46.935873 Adding box at: x=6 y=4 z=9 Center of solvent box is: -9.387175, 28.161524, -65.710222 Adding box at: x=6 y=4 z=10 Center of solvent box is: -9.387175, 28.161524, -84.484571 Adding box at: x=6 y=4 z=11 Center of solvent box is: -9.387175, 28.161524, -103.258920 Adding box at: x=6 y=5 z=0 Center of solvent box is: -9.387175, 9.387175, 103.258920 Adding box at: x=6 y=5 z=1 Center of solvent box is: -9.387175, 9.387175, 84.484571 Adding box at: x=6 y=5 z=2 Center of solvent box is: -9.387175, 9.387175, 65.710222 Adding box at: x=6 y=5 z=3 Center of solvent box is: -9.387175, 9.387175, 46.935873 Adding box at: x=6 y=5 z=4 Center of solvent box is: -9.387175, 9.387175, 28.161524 Adding box at: x=6 y=5 z=5 Center of solvent box is: -9.387175, 9.387175, 9.387175 Adding box at: x=6 y=5 z=6 Center of solvent box is: -9.387175, 9.387175, -9.387175 Adding box at: x=6 y=5 z=7 Center of solvent box is: -9.387175, 9.387175, -28.161524 Adding box at: x=6 y=5 z=8 Center of solvent box is: -9.387175, 9.387175, -46.935873 Adding box at: x=6 y=5 z=9 Center of solvent box is: -9.387175, 9.387175, -65.710222 Adding box at: x=6 y=5 z=10 Center of solvent box is: -9.387175, 9.387175, -84.484571 Adding box at: x=6 y=5 z=11 Center of solvent box is: -9.387175, 9.387175, -103.258920 Adding box at: x=6 y=6 z=0 Center of solvent box is: -9.387175, -9.387175, 103.258920 Adding box at: x=6 y=6 z=1 Center of solvent box is: -9.387175, -9.387175, 84.484571 Adding box at: x=6 y=6 z=2 Center of solvent box is: -9.387175, -9.387175, 65.710222 Adding box at: x=6 y=6 z=3 Center of solvent box is: -9.387175, -9.387175, 46.935873 Adding box at: x=6 y=6 z=4 Center of solvent box is: -9.387175, -9.387175, 28.161524 Adding box at: x=6 y=6 z=5 Center of solvent box is: -9.387175, -9.387175, 9.387175 Adding box at: x=6 y=6 z=6 Center of solvent box is: -9.387175, -9.387175, -9.387175 Adding box at: x=6 y=6 z=7 Center of solvent box is: -9.387175, -9.387175, -28.161524 Adding box at: x=6 y=6 z=8 Center of solvent box is: -9.387175, -9.387175, -46.935873 Adding box at: x=6 y=6 z=9 Center of solvent box is: -9.387175, -9.387175, -65.710222 Adding box at: x=6 y=6 z=10 Center of solvent box is: -9.387175, -9.387175, -84.484571 Adding box at: x=6 y=6 z=11 Center of solvent box is: -9.387175, -9.387175, -103.258920 Adding box at: x=6 y=7 z=0 Center of solvent box is: -9.387175, -28.161524, 103.258920 Adding box at: x=6 y=7 z=1 Center of solvent box is: -9.387175, -28.161524, 84.484571 Adding box at: x=6 y=7 z=2 Center of solvent box is: -9.387175, -28.161524, 65.710222 Adding box at: x=6 y=7 z=3 Center of solvent box is: -9.387175, -28.161524, 46.935873 Adding box at: x=6 y=7 z=4 Center of solvent box is: -9.387175, -28.161524, 28.161524 Adding box at: x=6 y=7 z=5 Center of solvent box is: -9.387175, -28.161524, 9.387175 Adding box at: x=6 y=7 z=6 Center of solvent box is: -9.387175, -28.161524, -9.387175 Adding box at: x=6 y=7 z=7 Center of solvent box is: -9.387175, -28.161524, -28.161524 Adding box at: x=6 y=7 z=8 Center of solvent box is: -9.387175, -28.161524, -46.935873 Adding box at: x=6 y=7 z=9 Center of solvent box is: -9.387175, -28.161524, -65.710222 Adding box at: x=6 y=7 z=10 Center of solvent box is: -9.387175, -28.161524, -84.484571 Adding box at: x=6 y=7 z=11 Center of solvent box is: -9.387175, -28.161524, -103.258920 Adding box at: x=6 y=8 z=0 Center of solvent box is: -9.387175, -46.935873, 103.258920 Adding box at: x=6 y=8 z=1 Center of solvent box is: -9.387175, -46.935873, 84.484571 Adding box at: x=6 y=8 z=2 Center of solvent box is: -9.387175, -46.935873, 65.710222 Adding box at: x=6 y=8 z=3 Center of solvent box is: -9.387175, -46.935873, 46.935873 Adding box at: x=6 y=8 z=4 Center of solvent box is: -9.387175, -46.935873, 28.161524 Adding box at: x=6 y=8 z=5 Center of solvent box is: -9.387175, -46.935873, 9.387175 Adding box at: x=6 y=8 z=6 Center of solvent box is: -9.387175, -46.935873, -9.387175 Adding box at: x=6 y=8 z=7 Center of solvent box is: -9.387175, -46.935873, -28.161524 Adding box at: x=6 y=8 z=8 Center of solvent box is: -9.387175, -46.935873, -46.935873 Adding box at: x=6 y=8 z=9 Center of solvent box is: -9.387175, -46.935873, -65.710222 Adding box at: x=6 y=8 z=10 Center of solvent box is: -9.387175, -46.935873, -84.484571 Adding box at: x=6 y=8 z=11 Center of solvent box is: -9.387175, -46.935873, -103.258920 Adding box at: x=6 y=9 z=0 Center of solvent box is: -9.387175, -65.710222, 103.258920 Adding box at: x=6 y=9 z=1 Center of solvent box is: -9.387175, -65.710222, 84.484571 Adding box at: x=6 y=9 z=2 Center of solvent box is: -9.387175, -65.710222, 65.710222 Adding box at: x=6 y=9 z=3 Center of solvent box is: -9.387175, -65.710222, 46.935873 Adding box at: x=6 y=9 z=4 Center of solvent box is: -9.387175, -65.710222, 28.161524 Adding box at: x=6 y=9 z=5 Center of solvent box is: -9.387175, -65.710222, 9.387175 Adding box at: x=6 y=9 z=6 Center of solvent box is: -9.387175, -65.710222, -9.387175 Adding box at: x=6 y=9 z=7 Center of solvent box is: -9.387175, -65.710222, -28.161524 Adding box at: x=6 y=9 z=8 Center of solvent box is: -9.387175, -65.710222, -46.935873 Adding box at: x=6 y=9 z=9 Center of solvent box is: -9.387175, -65.710222, -65.710222 Adding box at: x=6 y=9 z=10 Center of solvent box is: -9.387175, -65.710222, -84.484571 Adding box at: x=6 y=9 z=11 Center of solvent box is: -9.387175, -65.710222, -103.258920 Adding box at: x=6 y=10 z=0 Center of solvent box is: -9.387175, -84.484571, 103.258920 Adding box at: x=6 y=10 z=1 Center of solvent box is: -9.387175, -84.484571, 84.484571 Adding box at: x=6 y=10 z=2 Center of solvent box is: -9.387175, -84.484571, 65.710222 Adding box at: x=6 y=10 z=3 Center of solvent box is: -9.387175, -84.484571, 46.935873 Adding box at: x=6 y=10 z=4 Center of solvent box is: -9.387175, -84.484571, 28.161524 Adding box at: x=6 y=10 z=5 Center of solvent box is: -9.387175, -84.484571, 9.387175 Adding box at: x=6 y=10 z=6 Center of solvent box is: -9.387175, -84.484571, -9.387175 Adding box at: x=6 y=10 z=7 Center of solvent box is: -9.387175, -84.484571, -28.161524 Adding box at: x=6 y=10 z=8 Center of solvent box is: -9.387175, -84.484571, -46.935873 Adding box at: x=6 y=10 z=9 Center of solvent box is: -9.387175, -84.484571, -65.710222 Adding box at: x=6 y=10 z=10 Center of solvent box is: -9.387175, -84.484571, -84.484571 Adding box at: x=6 y=10 z=11 Center of solvent box is: -9.387175, -84.484571, -103.258920 Adding box at: x=6 y=11 z=0 Center of solvent box is: -9.387175, -103.258920, 103.258920 Adding box at: x=6 y=11 z=1 Center of solvent box is: -9.387175, -103.258920, 84.484571 Adding box at: x=6 y=11 z=2 Center of solvent box is: -9.387175, -103.258920, 65.710222 Adding box at: x=6 y=11 z=3 Center of solvent box is: -9.387175, -103.258920, 46.935873 Adding box at: x=6 y=11 z=4 Center of solvent box is: -9.387175, -103.258920, 28.161524 Adding box at: x=6 y=11 z=5 Center of solvent box is: -9.387175, -103.258920, 9.387175 Adding box at: x=6 y=11 z=6 Center of solvent box is: -9.387175, -103.258920, -9.387175 Adding box at: x=6 y=11 z=7 Center of solvent box is: -9.387175, -103.258920, -28.161524 Adding box at: x=6 y=11 z=8 Center of solvent box is: -9.387175, -103.258920, -46.935873 Adding box at: x=6 y=11 z=9 Center of solvent box is: -9.387175, -103.258920, -65.710222 Adding box at: x=6 y=11 z=10 Center of solvent box is: -9.387175, -103.258920, -84.484571 Adding box at: x=6 y=11 z=11 Center of solvent box is: -9.387175, -103.258920, -103.258920 Adding box at: x=7 y=0 z=0 Center of solvent box is: -28.161524, 103.258920, 103.258920 Adding box at: x=7 y=0 z=1 Center of solvent box is: -28.161524, 103.258920, 84.484571 Adding box at: x=7 y=0 z=2 Center of solvent box is: -28.161524, 103.258920, 65.710222 Adding box at: x=7 y=0 z=3 Center of solvent box is: -28.161524, 103.258920, 46.935873 Adding box at: x=7 y=0 z=4 Center of solvent box is: -28.161524, 103.258920, 28.161524 Adding box at: x=7 y=0 z=5 Center of solvent box is: -28.161524, 103.258920, 9.387175 Adding box at: x=7 y=0 z=6 Center of solvent box is: -28.161524, 103.258920, -9.387175 Adding box at: x=7 y=0 z=7 Center of solvent box is: -28.161524, 103.258920, -28.161524 Adding box at: x=7 y=0 z=8 Center of solvent box is: -28.161524, 103.258920, -46.935873 Adding box at: x=7 y=0 z=9 Center of solvent box is: -28.161524, 103.258920, -65.710222 Adding box at: x=7 y=0 z=10 Center of solvent box is: -28.161524, 103.258920, -84.484571 Adding box at: x=7 y=0 z=11 Center of solvent box is: -28.161524, 103.258920, -103.258920 Adding box at: x=7 y=1 z=0 Center of solvent box is: -28.161524, 84.484571, 103.258920 Adding box at: x=7 y=1 z=1 Center of solvent box is: -28.161524, 84.484571, 84.484571 Adding box at: x=7 y=1 z=2 Center of solvent box is: -28.161524, 84.484571, 65.710222 Adding box at: x=7 y=1 z=3 Center of solvent box is: -28.161524, 84.484571, 46.935873 Adding box at: x=7 y=1 z=4 Center of solvent box is: -28.161524, 84.484571, 28.161524 Adding box at: x=7 y=1 z=5 Center of solvent box is: -28.161524, 84.484571, 9.387175 Adding box at: x=7 y=1 z=6 Center of solvent box is: -28.161524, 84.484571, -9.387175 Adding box at: x=7 y=1 z=7 Center of solvent box is: -28.161524, 84.484571, -28.161524 Adding box at: x=7 y=1 z=8 Center of solvent box is: -28.161524, 84.484571, -46.935873 Adding box at: x=7 y=1 z=9 Center of solvent box is: -28.161524, 84.484571, -65.710222 Adding box at: x=7 y=1 z=10 Center of solvent box is: -28.161524, 84.484571, -84.484571 Adding box at: x=7 y=1 z=11 Center of solvent box is: -28.161524, 84.484571, -103.258920 Adding box at: x=7 y=2 z=0 Center of solvent box is: -28.161524, 65.710222, 103.258920 Adding box at: x=7 y=2 z=1 Center of solvent box is: -28.161524, 65.710222, 84.484571 Adding box at: x=7 y=2 z=2 Center of solvent box is: -28.161524, 65.710222, 65.710222 Adding box at: x=7 y=2 z=3 Center of solvent box is: -28.161524, 65.710222, 46.935873 Adding box at: x=7 y=2 z=4 Center of solvent box is: -28.161524, 65.710222, 28.161524 Adding box at: x=7 y=2 z=5 Center of solvent box is: -28.161524, 65.710222, 9.387175 Adding box at: x=7 y=2 z=6 Center of solvent box is: -28.161524, 65.710222, -9.387175 Adding box at: x=7 y=2 z=7 Center of solvent box is: -28.161524, 65.710222, -28.161524 Adding box at: x=7 y=2 z=8 Center of solvent box is: -28.161524, 65.710222, -46.935873 Adding box at: x=7 y=2 z=9 Center of solvent box is: -28.161524, 65.710222, -65.710222 Adding box at: x=7 y=2 z=10 Center of solvent box is: -28.161524, 65.710222, -84.484571 Adding box at: x=7 y=2 z=11 Center of solvent box is: -28.161524, 65.710222, -103.258920 Adding box at: x=7 y=3 z=0 Center of solvent box is: -28.161524, 46.935873, 103.258920 Adding box at: x=7 y=3 z=1 Center of solvent box is: -28.161524, 46.935873, 84.484571 Adding box at: x=7 y=3 z=2 Center of solvent box is: -28.161524, 46.935873, 65.710222 Adding box at: x=7 y=3 z=3 Center of solvent box is: -28.161524, 46.935873, 46.935873 Adding box at: x=7 y=3 z=4 Center of solvent box is: -28.161524, 46.935873, 28.161524 Adding box at: x=7 y=3 z=5 Center of solvent box is: -28.161524, 46.935873, 9.387175 Adding box at: x=7 y=3 z=6 Center of solvent box is: -28.161524, 46.935873, -9.387175 Adding box at: x=7 y=3 z=7 Center of solvent box is: -28.161524, 46.935873, -28.161524 Adding box at: x=7 y=3 z=8 Center of solvent box is: -28.161524, 46.935873, -46.935873 Adding box at: x=7 y=3 z=9 Center of solvent box is: -28.161524, 46.935873, -65.710222 Adding box at: x=7 y=3 z=10 Center of solvent box is: -28.161524, 46.935873, -84.484571 Adding box at: x=7 y=3 z=11 Center of solvent box is: -28.161524, 46.935873, -103.258920 Adding box at: x=7 y=4 z=0 Center of solvent box is: -28.161524, 28.161524, 103.258920 Adding box at: x=7 y=4 z=1 Center of solvent box is: -28.161524, 28.161524, 84.484571 Adding box at: x=7 y=4 z=2 Center of solvent box is: -28.161524, 28.161524, 65.710222 Adding box at: x=7 y=4 z=3 Center of solvent box is: -28.161524, 28.161524, 46.935873 Adding box at: x=7 y=4 z=4 Center of solvent box is: -28.161524, 28.161524, 28.161524 Adding box at: x=7 y=4 z=5 Center of solvent box is: -28.161524, 28.161524, 9.387175 Adding box at: x=7 y=4 z=6 Center of solvent box is: -28.161524, 28.161524, -9.387175 Adding box at: x=7 y=4 z=7 Center of solvent box is: -28.161524, 28.161524, -28.161524 Adding box at: x=7 y=4 z=8 Center of solvent box is: -28.161524, 28.161524, -46.935873 Adding box at: x=7 y=4 z=9 Center of solvent box is: -28.161524, 28.161524, -65.710222 Adding box at: x=7 y=4 z=10 Center of solvent box is: -28.161524, 28.161524, -84.484571 Adding box at: x=7 y=4 z=11 Center of solvent box is: -28.161524, 28.161524, -103.258920 Adding box at: x=7 y=5 z=0 Center of solvent box is: -28.161524, 9.387175, 103.258920 Adding box at: x=7 y=5 z=1 Center of solvent box is: -28.161524, 9.387175, 84.484571 Adding box at: x=7 y=5 z=2 Center of solvent box is: -28.161524, 9.387175, 65.710222 Adding box at: x=7 y=5 z=3 Center of solvent box is: -28.161524, 9.387175, 46.935873 Adding box at: x=7 y=5 z=4 Center of solvent box is: -28.161524, 9.387175, 28.161524 Adding box at: x=7 y=5 z=5 Center of solvent box is: -28.161524, 9.387175, 9.387175 Adding box at: x=7 y=5 z=6 Center of solvent box is: -28.161524, 9.387175, -9.387175 Adding box at: x=7 y=5 z=7 Center of solvent box is: -28.161524, 9.387175, -28.161524 Adding box at: x=7 y=5 z=8 Center of solvent box is: -28.161524, 9.387175, -46.935873 Adding box at: x=7 y=5 z=9 Center of solvent box is: -28.161524, 9.387175, -65.710222 Adding box at: x=7 y=5 z=10 Center of solvent box is: -28.161524, 9.387175, -84.484571 Adding box at: x=7 y=5 z=11 Center of solvent box is: -28.161524, 9.387175, -103.258920 Adding box at: x=7 y=6 z=0 Center of solvent box is: -28.161524, -9.387175, 103.258920 Adding box at: x=7 y=6 z=1 Center of solvent box is: -28.161524, -9.387175, 84.484571 Adding box at: x=7 y=6 z=2 Center of solvent box is: -28.161524, -9.387175, 65.710222 Adding box at: x=7 y=6 z=3 Center of solvent box is: -28.161524, -9.387175, 46.935873 Adding box at: x=7 y=6 z=4 Center of solvent box is: -28.161524, -9.387175, 28.161524 Adding box at: x=7 y=6 z=5 Center of solvent box is: -28.161524, -9.387175, 9.387175 Adding box at: x=7 y=6 z=6 Center of solvent box is: -28.161524, -9.387175, -9.387175 Adding box at: x=7 y=6 z=7 Center of solvent box is: -28.161524, -9.387175, -28.161524 log started: Mon Apr 11 15:44:38 2011 Log file: ./leap.log >>> # >>> # ----- leaprc for loading the general Amber Force field. >>> # This file is mostly for use with Antechamber >>> # >>> # load atom type hybridizations >>> # >>> addAtomTypes { >>> { "h1" "H" "sp3" } >>> { "h2" "H" "sp3" } >>> { "h3" "H" "sp3" } >>> { "h4" "H" "sp3" } >>> { "h5" "H" "sp3" } >>> { "ha" "H" "sp3" } >>> { "hc" "H" "sp3" } >>> { "hn" "H" "sp3" } >>> { "ho" "H" "sp3" } >>> { "hp" "H" "sp3" } >>> { "hs" "H" "sp3" } >>> { "hw" "H" "sp3" } >>> { "hx" "H" "sp3" } >>> { "o" "O" "sp2" } >>> { "o2" "O" "sp2" } >>> { "oh" "O" "sp3" } >>> { "os" "O" "sp3" } >>> { "ow" "O" "sp3" } >>> { "c" "C" "sp2" } >>> { "c1" "C" "sp2" } >>> { "c2" "C" "sp2" } >>> { "c3" "C" "sp3" } >>> { "ca" "C" "sp2" } >>> { "cc" "C" "sp2" } >>> { "cd" "C" "sp2" } >>> { "ce" "C" "sp2" } >>> { "cf" "C" "sp2" } >>> { "cg" "C" "sp2" } >>> { "ch" "C" "sp2" } >>> { "cp" "C" "sp2" } >>> { "cq" "C" "sp2" } >>> { "cu" "C" "sp2" } >>> { "cv" "C" "sp2" } >>> { "cx" "C" "sp2" } >>> { "cy" "C" "sp2" } >>> { "n" "N" "sp2" } >>> { "n1" "N" "sp2" } >>> { "n2" "N" "sp2" } >>> { "n3" "N" "sp3" } >>> { "n4" "N" "sp3" } >>> { "na" "N" "sp2" } >>> { "nb" "N" "sp2" } >>> { "nc" "N" "sp2" } >>> { "nd" "N" "sp2" } >>> { "ne" "N" "sp2" } >>> { "nf" "N" "sp2" } >>> { "nh" "N" "sp2" } >>> { "no" "N" "sp2" } >>> { "s" "S" "sp2" } >>> { "s2" "S" "sp2" } >>> { "s3" "S" "sp3" } >>> { "s4" "S" "sp3" } >>> { "s6" "S" "sp3" } >>> { "sh" "S" "sp3" } >>> { "ss" "S" "sp3" } >>> { "sx" "S" "sp3" } >>> { "sy" "S" "sp3" } >>> { "p2" "P" "sp2" } >>> { "p3" "P" "sp3" } >>> { "p4" "P" "sp3" } >>> { "p5" "P" "sp3" } >>> { "pb" "P" "sp3" } >>> { "pd" "P" "sp3" } >>> { "px" "P" "sp3" } >>> { "py" "P" "sp3" } >>> { "f" "F" "sp3" } >>> { "cl" "Cl" "sp3" } >>> { "br" "Br" "sp3" } >>> { "i" "I" "sp3" } >>> } >>> # >>> # Load the general force field parameter set. >>> # >>> gaff = loadamberparams gaff.dat Loading parameters: /usr/local/amber/amber10/dat/leap/parm/gaff.dat Reading title: AMBER General Force Field for organic mol., add. info. at the end (June, 2003) >> >> source /usr/local/amber/amber10/dat/leap/cmd/leaprc.ff03 ----- Source: /usr/local/amber/amber10/dat/leap/cmd/leaprc.ff03 ----- Source of /usr/local/amber/amber10/dat/leap/cmd/leaprc.ff03 done >>> logFile leap.log log started: Mon Apr 11 15:44:38 2011 Log file: ./leap.log >>> # >>> # ----- leaprc for loading the ff03 (Duan et al.) force field >>> # >>> # load atom type hybridizations >>> # >>> addAtomTypes { >>> { "H" "H" "sp3" } >>> { "HO" "H" "sp3" } >>> { "HS" "H" "sp3" } >>> { "H1" "H" "sp3" } >>> { "H2" "H" "sp3" } >>> { "H3" "H" "sp3" } >>> { "H4" "H" "sp3" } >>> { "H5" "H" "sp3" } >>> { "HW" "H" "sp3" } >>> { "HC" "H" "sp3" } >>> { "HA" "H" "sp3" } >>> { "HP" "H" "sp3" } >>> { "OH" "O" "sp3" } >>> { "OS" "O" "sp3" } >>> { "O" "O" "sp2" } >>> { "O2" "O" "sp2" } >>> { "OW" "O" "sp3" } >>> { "CT" "C" "sp3" } >>> { "CH" "C" "sp3" } >>> { "C2" "C" "sp3" } >>> { "C3" "C" "sp3" } >>> { "C" "C" "sp2" } >>> { "C*" "C" "sp2" } >>> { "CA" "C" "sp2" } >>> { "CB" "C" "sp2" } >>> { "CC" "C" "sp2" } >>> { "CN" "C" "sp2" } >>> { "CM" "C" "sp2" } >>> { "CK" "C" "sp2" } >>> { "CQ" "C" "sp2" } >>> { "CD" "C" "sp2" } >>> { "CE" "C" "sp2" } >>> { "CF" "C" "sp2" } >>> { "CG" "C" "sp2" } >>> { "CP" "C" "sp2" } >>> { "CI" "C" "sp2" } >>> { "CJ" "C" "sp2" } >>> { "CW" "C" "sp2" } >>> { "CV" "C" "sp2" } >>> { "CR" "C" "sp2" } >>> { "CA" "C" "sp2" } >>> { "CY" "C" "sp2" } >>> { "C0" "C" "sp2" } >>> { "MG" "Mg" "sp3" } >>> { "N" "N" "sp2" } >>> { "NA" "N" "sp2" } >>> { "N2" "N" "sp2" } >>> { "N*" "N" "sp2" } >>> { "NP" "N" "sp2" } >>> { "NQ" "N" "sp2" } >>> { "NB" "N" "sp2" } >>> { "NC" "N" "sp2" } >>> { "NT" "N" "sp3" } >>> { "N3" "N" "sp3" } >>> { "S" "S" "sp3" } >>> { "SH" "S" "sp3" } >>> { "P" "P" "sp3" } >>> { "LP" "" "sp3" } >>> { "F" "F" "sp3" } >>> { "CL" "Cl" "sp3" } >>> { "BR" "Br" "sp3" } >>> { "I" "I" "sp3" } >>> { "FE" "Fe" "sp3" } >>> # things should be there >>> { "IM" "Cl" "sp3" } >>> { "IP" "Na" "sp3" } >>> { "Li" "Li" "sp3" } >>> { "K" "K" "sp3" } >>> { "Rb" "Rb" "sp3" } >>> { "Cs" "Cs" "sp3" } >>> { "Zn" "Zn" "sp3" } >>> { "IB" "Na" "sp3" } >>> # "new" types >>> { "H0" "H" "sp3" } >>> >>> } >>> # >>> # Load the main parameter set. >>> # >>> parm99 = loadamberparams parm99.dat Loading parameters: /usr/local/amber/amber10/dat/leap/parm/parm99.dat Reading title: PARM99 for DNA,RNA,AA, organic molecules, TIP3P wat. Polariz.& LP incl.02/04/99 (UNKNOWN ATOM TYPE: HZ) (UNKNOWN ATOM TYPE: NY) (UNKNOWN ATOM TYPE: LP) >>> frcmod03 = loadamberparams frcmod.ff03 Loading parameters: /usr/local/amber/amber10/dat/leap/parm/frcmod.ff03 Reading force field modification type file (frcmod) Reading title: Duan et al ff03 phi psi torsions >>> >>> # >>> # Load water and ions >>> # >>> loadOff ions94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/ions94.lib Loading: CIO Loading: Cl- Loading: Cs+ Loading: IB Loading: K+ Loading: Li+ Loading: MG2 Loading: Na+ Loading: Rb+ >>> loadOff solvents.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/solvents.lib Loading: CHCL3BOX Loading: DC4 Loading: MEOHBOX Loading: NMABOX Loading: PL3 Loading: POL3BOX Loading: QSPCFWBOX Loading: SPC Loading: SPCBOX Loading: SPCFWBOX Loading: SPF Loading: SPG Loading: T4E Loading: TIP3PBOX Loading: TIP3PFBOX Loading: TIP4PBOX Loading: TIP4PEWBOX Loading: TP3 Loading: TP4 Loading: TP5 Loading: TPF >>> HOH = TP3 >>> WAT = TP3 >>> >>> # >>> # Load the existing 94 lib for nucleic acids and C- and N- terminal groups >>> # >>> # >>> # Load DNA/RNA libraries >>> # >>> loadOff all_nucleic94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_nucleic94.lib Loading: DA Loading: DA3 Loading: DA5 Loading: DAN Loading: DC Loading: DC3 Loading: DC5 Loading: DCN Loading: DG Loading: DG3 Loading: DG5 Loading: DGN Loading: DT Loading: DT3 Loading: DT5 Loading: DTN Loading: RA Loading: RA3 Loading: RA5 Loading: RAN Loading: RC Loading: RC3 Loading: RC5 Loading: RCN Loading: RG Loading: RG3 Loading: RG5 Loading: RGN Loading: RU Loading: RU3 Loading: RU5 Loading: RUN >>> # >>> # Load main chain and terminating >>> # amino acid libraries. >>> # >>> loadOff all_aminoct94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_aminoct94.lib Loading: CALA Loading: CARG Loading: CASN Loading: CASP Loading: CCYS Loading: CCYX Loading: CGLN Loading: CGLU Loading: CGLY Loading: CHID Loading: CHIE Loading: CHIP Loading: CILE Loading: CLEU Loading: CLYS Loading: CMET Loading: CPHE Loading: CPRO Loading: CSER Loading: CTHR Loading: CTRP Loading: CTYR Loading: CVAL Loading: NHE Loading: NME >>> loadOff all_aminont94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_aminont94.lib Loading: ACE Loading: NALA Loading: NARG Loading: NASN Loading: NASP Loading: NCYS Loading: NCYX Loading: NGLN Loading: NGLU Loading: NGLY Loading: NHID Loading: NHIE Loading: NHIP Loading: NILE Loading: NLEU Loading: NLYS Loading: NMET Loading: NPHE Loading: NPRO Loading: NSER Loading: NTHR Loading: NTRP Loading: NTYR Loading: NVAL >>> loadOff all_amino03.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_amino03.lib Loading: ACE Loading: ALA Loading: ARG Loading: ASH Loading: ASN Loading: ASP Loading: CYM Loading: CYS Loading: CYX Loading: GLH Loading: GLN Loading: GLU Loading: GLY Loading: HID Loading: HIE Loading: HIP Loading: ILE Loading: LEU Loading: LYN Loading: LYS Loading: MET Loading: NHE Loading: NME Loading: PHE Loading: PRO Loading: SER Loading: THR Loading: TRP Loading: TYR Loading: VAL >>> >>> # >>> # Define the PDB name map for the amino acids and DNA. >>> # >>> addPdbResMap { >>> { 0 "ALA" "NALA" } { 1 "ALA" "CALA" } >>> { 0 "ARG" "NARG" } { 1 "ARG" "CARG" } >>> { 0 "ASN" "NASN" } { 1 "ASN" "CASN" } >>> { 0 "ASP" "NASP" } { 1 "ASP" "CASP" } >>> { 0 "CYS" "NCYS" } { 1 "CYS" "CCYS" } >>> { 0 "CYX" "NCYX" } { 1 "CYX" "CCYX" } >>> { 0 "GLN" "NGLN" } { 1 "GLN" "CGLN" } >>> { 0 "GLU" "NGLU" } { 1 "GLU" "CGLU" } >>> { 0 "GLY" "NGLY" } { 1 "GLY" "CGLY" } >>> { 0 "HID" "NHID" } { 1 "HID" "CHID" } >>> { 0 "HIE" "NHIE" } { 1 "HIE" "CHIE" } >>> { 0 "HIP" "NHIP" } { 1 "HIP" "CHIP" } >>> { 0 "ILE" "NILE" } { 1 "ILE" "CILE" } >>> { 0 "LEU" "NLEU" } { 1 "LEU" "CLEU" } >>> { 0 "LYS" "NLYS" } { 1 "LYS" "CLYS" } >>> { 0 "MET" "NMET" } { 1 "MET" "CMET" } >>> { 0 "PHE" "NPHE" } { 1 "PHE" "CPHE" } >>> { 0 "PRO" "NPRO" } { 1 "PRO" "CPRO" } >>> { 0 "SER" "NSER" } { 1 "SER" "CSER" } >>> { 0 "THR" "NTHR" } { 1 "THR" "CTHR" } >>> { 0 "TRP" "NTRP" } { 1 "TRP" "CTRP" } >>> { 0 "TYR" "NTYR" } { 1 "TYR" "CTYR" } >>> { 0 "VAL" "NVAL" } { 1 "VAL" "CVAL" } >>> { 0 "HIS" "NHIS" } { 1 "HIS" "CHIS" } >>> { 0 "GUA" "DG5" } { 1 "GUA" "DG3" } { "GUA" "DG" } >>> { 0 "ADE" "DA5" } { 1 "ADE" "DA3" } { "ADE" "DA" } >>> { 0 "CYT" "DC5" } { 1 "CYT" "DC3" } { "CYT" "DC" } >>> { 0 "THY" "DT5" } { 1 "THY" "DT3" } { "THY" "DT" } >>> { 0 "G" "DG5" } { 1 "G" "DG3" } { "G" "DG" } { "GN" "DGN" } >>> { 0 "A" "DA5" } { 1 "A" "DA3" } { "A" "DA" } { "AN" "DAN" } >>> { 0 "C" "DC5" } { 1 "C" "DC3" } { "C" "DC" } { "CN" "DCN" } >>> { 0 "T" "DT5" } { 1 "T" "DT3" } { "T" "DT" } { "TN" "DTN" } >>> { 0 "C5" "DC5" } >>> { 0 "G5" "DG5" } >>> { 0 "A5" "DA5" } >>> { 0 "T5" "DT5" } >>> { 1 "C3" "DC3" } >>> { 1 "G3" "DG3" } >>> { 1 "A3" "DA3" } >>> { 1 "T3" "DT3" } >>> >>> } >>> >>> addPdbAtomMap { >>> { "O5*" "O5'" } >>> { "C5*" "C5'" } >>> { "C4*" "C4'" } >>> { "O4*" "O4'" } >>> { "C3*" "C3'" } >>> { "O3*" "O3'" } >>> { "C2*" "C2'" } >>> { "C1*" "C1'" } >>> { "C5M" "C7" } >>> { "H1*" "H1'" } >>> { "H2*1" "H2'1" } >>> { "H2*2" "H2'2" } >>> { "H3*" "H3'" } >>> { "H4*" "H4'" } >>> { "H5*1" "H5'1" } >>> { "H5*2" "H5'2" } >>> # old ff atom names -> new >>> { "O1'" "O4'" } >>> { "OA" "O1P" } >>> { "OB" "O2P" } >>> } >>> >>> >>> # >>> # assumed that most often proteins use HIE >>> # >>> NHIS = NHIE >>> HIS = HIE >>> CHIS = CHIE >> >> loadamberparams /nfs/01/osu6030/libs/CY3.frcmod Loading parameters: /nfs/01/osu6030/libs/CY3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/CY3.lib Loading library: /nfs/01/osu6030/libs/CY3.lib Loading: CY3 >> loadamberparams /nfs/01/osu6030/libs/LY3.frcmod Loading parameters: /nfs/01/osu6030/libs/LY3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/LY3.lib Loading library: /nfs/01/osu6030/libs/LY3.lib Loading: LY3 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK0.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK0.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK0.lib Loading library: /nfs/01/osu6030/libs/linkers/LK0.lib Loading: LK0 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK1.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK1.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK1.lib Loading library: /nfs/01/osu6030/libs/linkers/LK1.lib Loading: LK1 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK2.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK2.lib Loading library: /nfs/01/osu6030/libs/linkers/LK2.lib Loading: LK2 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK3.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK3.lib Loading library: /nfs/01/osu6030/libs/linkers/LK3.lib Loading: LK3 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK4.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK4.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK4.lib Loading library: /nfs/01/osu6030/libs/linkers/LK4.lib Loading: LK4 >> loadamberparams /nfs/01/osu6030/libs/linkers/LK5.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK5.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/LK5.lib Loading library: /nfs/01/osu6030/libs/linkers/LK5.lib Loading: LK5 >> loadamberparams /nfs/01/osu6030/libs/linkers/PG1.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG1.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/PG1.lib Loading library: /nfs/01/osu6030/libs/linkers/PG1.lib Loading: PG1 >> loadamberparams /nfs/01/osu6030/libs/linkers/PG2.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/PG2.lib Loading library: /nfs/01/osu6030/libs/linkers/PG2.lib Loading: PG2 >> loadamberparams /nfs/01/osu6030/libs/linkers/PG3.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/PG3.lib Loading library: /nfs/01/osu6030/libs/linkers/PG3.lib Loading: PG3 >> loadamberparams /nfs/01/osu6030/libs/linkers/PG4.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG4.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/PG4.lib Loading library: /nfs/01/osu6030/libs/linkers/PG4.lib Loading: PG4 >> loadamberparams /nfs/01/osu6030/libs/linkers/PG5.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG5.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/linkers/PG5.lib Loading library: /nfs/01/osu6030/libs/linkers/PG5.lib Loading: PG5 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4S0.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S0.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4S0.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S0.lib Loading: 4S0 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4S1.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S1.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4S1.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S1.lib Loading: 4S1 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4S2.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4S2.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S2.lib Loading: 4S2 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4S3.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4S3.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S3.lib Loading: 4S3 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4O0.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4O0.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4O0.lib Loading library: /nfs/01/osu6030/libs/TAMs/4O0.lib Loading: 4O0 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4O1.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4O1.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4O1.lib Loading library: /nfs/01/osu6030/libs/TAMs/4O1.lib Loading: 4O1 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4O2.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4O2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4O2.lib Loading library: /nfs/01/osu6030/libs/TAMs/4O2.lib Loading: 4O2 >> loadamberparams /nfs/01/osu6030/libs/TAMs/4O3.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4O3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadOff /nfs/01/osu6030/libs/TAMs/4O3.lib Loading library: /nfs/01/osu6030/libs/TAMs/4O3.lib Loading: 4O3 >> loadamberparams /nfs/01/osu6030/libs/linkers/linktoCYS.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/linktoCYS.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> loadamberparams /nfs/01/osu6030/libs/linkers/linktoLYS.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/linktoLYS.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here > > > p = loadpdb test.pdb Loading PDB file: ./test.pdb Enter zPdbReadScan from call depth 0. Exit zPdbReadScan from call depth 0. Matching PDB residue names to LEaP variables. (Residue 0: HOH, Terminal/last, was not found in name map.) Mapped residue ILE, term: Terminal/beginning, seq. number: 1 to: NILE. (Residue 2: ILE, Nonterminal, was not found in name map.) (Residue 3: ILE, Nonterminal, was not found in name map.) (Residue 4: ALA, Nonterminal, was not found in name map.) (Residue 5: THR, Nonterminal, was not found in name map.) (Residue 6: LYS, Nonterminal, was not found in name map.) (Residue 7: ASN, Nonterminal, was not found in name map.) (Residue 8: GLY, Nonterminal, was not found in name map.) (Residue 9: LYS, Nonterminal, was not found in name map.) (Residue 10: VAL, Nonterminal, was not found in name map.) (Residue 11: ARG, Nonterminal, was not found in name map.) (Residue 12: GLY, Nonterminal, was not found in name map.) (Residue 13: MET, Nonterminal, was not found in name map.) (Residue 14: GLN, Nonterminal, was not found in name map.) (Residue 15: LEU, Nonterminal, was not found in name map.) (Residue 16: THR, Nonterminal, was not found in name map.) (Residue 17: VAL, Nonterminal, was not found in name map.) (Residue 18: PHE, Nonterminal, was not found in name map.) (Residue 19: GLY, Nonterminal, was not found in name map.) (Residue 20: GLY, Nonterminal, was not found in name map.) (Residue 21: THR, Nonterminal, was not found in name map.) (Residue 22: VAL, Nonterminal, was not found in name map.) (Residue 23: THR, Nonterminal, was not found in name map.) (Residue 24: ALA, Nonterminal, was not found in name map.) (Residue 25: PHE, Nonterminal, was not found in name map.) (Residue 26: LEU, Nonterminal, was not found in name map.) (Residue 27: GLY, Nonterminal, was not found in name map.) (Residue 28: ILE, Nonterminal, was not found in name map.) (Residue 29: PRO, Nonterminal, was not found in name map.) (Residue 30: TYR, Nonterminal, was not found in name map.) (Residue 31: ALA, Nonterminal, was not found in name map.) (Residue 32: GLN, Nonterminal, was not found in name map.) (Residue 33: PRO, Nonterminal, was not found in name map.) (Residue 34: PRO, Nonterminal, was not found in name map.) (Residue 35: LEU, Nonterminal, was not found in name map.) (Residue 36: GLY, Nonterminal, was not found in name map.) (Residue 37: ARG, Nonterminal, was not found in name map.) (Residue 38: LEU, Nonterminal, was not found in name map.) (Residue 39: ARG, Nonterminal, was not found in name map.) (Residue 40: PHE, Nonterminal, was not found in name map.) (Residue 41: LYS, Nonterminal, was not found in name map.) (Residue 42: LYS, Nonterminal, was not found in name map.) (Residue 43: PRO, Nonterminal, was not found in name map.) (Residue 44: GLN, Nonterminal, was not found in name map.) (Residue 45: SER, Nonterminal, was not found in name map.) (Residue 46: LEU, Nonterminal, was not found in name map.) (Residue 47: THR, Nonterminal, was not found in name map.) (Residue 48: LYS, Nonterminal, was not found in name map.) (Residue 49: TRP, Nonterminal, was not found in name map.) (Residue 50: SER, Nonterminal, was not found in name map.) (Residue 51: ASP, Nonterminal, was not found in name map.) (Residue 52: ILE, Nonterminal, was not found in name map.) (Residue 53: TRP, Nonterminal, was not found in name map.) (Residue 54: ASN, Nonterminal, was not found in name map.) (Residue 55: ALA, Nonterminal, was not found in name map.) (Residue 56: THR, Nonterminal, was not found in name map.) (Residue 57: LYS, Nonterminal, was not found in name map.) (Residue 58: TYR, Nonterminal, was not found in name map.) (Residue 59: ALA, Nonterminal, was not found in name map.) (Residue 60: ASN, Nonterminal, was not found in name map.) (Residue 61: SER, Nonterminal, was not found in name map.) (Residue 62: CYX, Nonterminal, was not found in name map.) (Residue 63: CY3, Nonterminal, was not found in name map.) (Residue 64: GLN, Nonterminal, was not found in name map.) (Residue 65: ASN, Nonterminal, was not found in name map.) (Residue 66: ILE, Nonterminal, was not found in name map.) (Residue 67: ASP, Nonterminal, was not found in name map.) (Residue 68: GLN, Nonterminal, was not found in name map.) (Residue 69: SER, Nonterminal, was not found in name map.) (Residue 70: PHE, Nonterminal, was not found in name map.) (Residue 71: PRO, Nonterminal, was not found in name map.) (Residue 72: GLY, Nonterminal, was not found in name map.) (Residue 73: PHE, Nonterminal, was not found in name map.) (Residue 74: HID, Nonterminal, was not found in name map.) (Residue 75: GLY, Nonterminal, was not found in name map.) (Residue 76: SER, Nonterminal, was not found in name map.) (Residue 77: GLU, Nonterminal, was not found in name map.) (Residue 78: MET, Nonterminal, was not found in name map.) (Residue 79: TRP, Nonterminal, was not found in name map.) (Residue 80: ASN, Nonterminal, was not found in name map.) (Residue 81: PRO, Nonterminal, was not found in name map.) (Residue 82: ASN, Nonterminal, was not found in name map.) (Residue 83: THR, Nonterminal, was not found in name map.) (Residue 84: ASP, Nonterminal, was not found in name map.) (Residue 85: LEU, Nonterminal, was not found in name map.) (Residue 86: SER, Nonterminal, was not found in name map.) (Residue 87: GLU, Nonterminal, was not found in name map.) (Residue 88: ASP, Nonterminal, was not found in name map.) (Residue 89: CYX, Nonterminal, was not found in name map.) (Residue 90: LEU, Nonterminal, was not found in name map.) (Residue 91: TYR, Nonterminal, was not found in name map.) (Residue 92: LEU, Nonterminal, was not found in name map.) (Residue 93: ASN, Nonterminal, was not found in name map.) (Residue 94: VAL, Nonterminal, was not found in name map.) (Residue 95: TRP, Nonterminal, was not found in name map.) (Residue 96: ILE, Nonterminal, was not found in name map.) (Residue 97: PRO, Nonterminal, was not found in name map.) (Residue 98: ALA, Nonterminal, was not found in name map.) (Residue 99: PRO, Nonterminal, was not found in name map.) (Residue 100: LYS, Nonterminal, was not found in name map.) (Residue 101: PRO, Nonterminal, was not found in name map.) (Residue 102: LYS, Nonterminal, was not found in name map.) (Residue 103: ASN, Nonterminal, was not found in name map.) (Residue 104: ALA, Nonterminal, was not found in name map.) (Residue 105: THR, Nonterminal, was not found in name map.) (Residue 106: VAL, Nonterminal, was not found in name map.) (Residue 107: LEU, Nonterminal, was not found in name map.) (Residue 108: ILE, Nonterminal, was not found in name map.) (Residue 109: TRP, Nonterminal, was not found in name map.) (Residue 110: ILE, Nonterminal, was not found in name map.) (Residue 111: TYR, Nonterminal, was not found in name map.) (Residue 112: GLY, Nonterminal, was not found in name map.) (Residue 113: GLY, Nonterminal, was not found in name map.) (Residue 114: GLY, Nonterminal, was not found in name map.) (Residue 115: PHE, Nonterminal, was not found in name map.) (Residue 116: GLN, Nonterminal, was not found in name map.) (Residue 117: THR, Nonterminal, was not found in name map.) (Residue 118: GLY, Nonterminal, was not found in name map.) (Residue 119: THR, Nonterminal, was not found in name map.) (Residue 120: SER, Nonterminal, was not found in name map.) (Residue 121: SER, Nonterminal, was not found in name map.) (Residue 122: LEU, Nonterminal, was not found in name map.) (Residue 123: HID, Nonterminal, was not found in name map.) (Residue 124: VAL, Nonterminal, was not found in name map.) (Residue 125: TYR, Nonterminal, was not found in name map.) (Residue 126: ASP, Nonterminal, was not found in name map.) (Residue 127: GLY, Nonterminal, was not found in name map.) (Residue 128: LYS, Nonterminal, was not found in name map.) (Residue 129: PHE, Nonterminal, was not found in name map.) (Residue 130: LEU, Nonterminal, was not found in name map.) (Residue 131: ALA, Nonterminal, was not found in name map.) (Residue 132: ARG, Nonterminal, was not found in name map.) (Residue 133: VAL, Nonterminal, was not found in name map.) (Residue 134: GLU, Nonterminal, was not found in name map.) (Residue 135: ARG, Nonterminal, was not found in name map.) (Residue 136: VAL, Nonterminal, was not found in name map.) (Residue 137: ILE, Nonterminal, was not found in name map.) (Residue 138: VAL, Nonterminal, was not found in name map.) (Residue 139: VAL, Nonterminal, was not found in name map.) (Residue 140: SER, Nonterminal, was not found in name map.) (Residue 141: MET, Nonterminal, was not found in name map.) (Residue 142: ASN, Nonterminal, was not found in name map.) (Residue 143: TYR, Nonterminal, was not found in name map.) (Residue 144: ARG, Nonterminal, was not found in name map.) (Residue 145: VAL, Nonterminal, was not found in name map.) (Residue 146: GLY, Nonterminal, was not found in name map.) (Residue 147: ALA, Nonterminal, was not found in name map.) (Residue 148: LEU, Nonterminal, was not found in name map.) (Residue 149: GLY, Nonterminal, was not found in name map.) (Residue 150: PHE, Nonterminal, was not found in name map.) (Residue 151: LEU, Nonterminal, was not found in name map.) (Residue 152: ALA, Nonterminal, was not found in name map.) (Residue 153: LEU, Nonterminal, was not found in name map.) (Residue 154: PRO, Nonterminal, was not found in name map.) (Residue 155: GLY, Nonterminal, was not found in name map.) (Residue 156: ASN, Nonterminal, was not found in name map.) (Residue 157: PRO, Nonterminal, was not found in name map.) (Residue 158: GLU, Nonterminal, was not found in name map.) (Residue 159: ALA, Nonterminal, was not found in name map.) (Residue 160: PRO, Nonterminal, was not found in name map.) (Residue 161: GLY, Nonterminal, was not found in name map.) (Residue 162: ASN, Nonterminal, was not found in name map.) (Residue 163: MET, Nonterminal, was not found in name map.) (Residue 164: GLY, Nonterminal, was not found in name map.) (Residue 165: LEU, Nonterminal, was not found in name map.) (Residue 166: PHE, Nonterminal, was not found in name map.) (Residue 167: ASP, Nonterminal, was not found in name map.) (Residue 168: GLN, Nonterminal, was not found in name map.) (Residue 169: GLN, Nonterminal, was not found in name map.) (Residue 170: LEU, Nonterminal, was not found in name map.) (Residue 171: ALA, Nonterminal, was not found in name map.) (Residue 172: LEU, Nonterminal, was not found in name map.) (Residue 173: GLN, Nonterminal, was not found in name map.) (Residue 174: TRP, Nonterminal, was not found in name map.) (Residue 175: VAL, Nonterminal, was not found in name map.) (Residue 176: GLN, Nonterminal, was not found in name map.) (Residue 177: LYS, Nonterminal, was not found in name map.) (Residue 178: ASN, Nonterminal, was not found in name map.) (Residue 179: ILE, Nonterminal, was not found in name map.) (Residue 180: ALA, Nonterminal, was not found in name map.) (Residue 181: ALA, Nonterminal, was not found in name map.) (Residue 182: PHE, Nonterminal, was not found in name map.) (Residue 183: GLY, Nonterminal, was not found in name map.) (Residue 184: GLY, Nonterminal, was not found in name map.) (Residue 185: ASN, Nonterminal, was not found in name map.) (Residue 186: PRO, Nonterminal, was not found in name map.) (Residue 187: LYS, Nonterminal, was not found in name map.) (Residue 188: SER, Nonterminal, was not found in name map.) (Residue 189: VAL, Nonterminal, was not found in name map.) (Residue 190: THR, Nonterminal, was not found in name map.) (Residue 191: LEU, Nonterminal, was not found in name map.) (Residue 192: PHE, Nonterminal, was not found in name map.) (Residue 193: GLY, Nonterminal, was not found in name map.) (Residue 194: GLU, Nonterminal, was not found in name map.) (Residue 195: SER, Nonterminal, was not found in name map.) (Residue 196: ALA, Nonterminal, was not found in name map.) (Residue 197: GLY, Nonterminal, was not found in name map.) (Residue 198: ALA, Nonterminal, was not found in name map.) (Residue 199: ALA, Nonterminal, was not found in name map.) (Residue 200: SER, Nonterminal, was not found in name map.) (Residue 201: VAL, Nonterminal, was not found in name map.) (Residue 202: SER, Nonterminal, was not found in name map.) (Residue 203: LEU, Nonterminal, was not found in name map.) (Residue 204: HID, Nonterminal, was not found in name map.) (Residue 205: LEU, Nonterminal, was not found in name map.) (Residue 206: LEU, Nonterminal, was not found in name map.) (Residue 207: SER, Nonterminal, was not found in name map.) (Residue 208: PRO, Nonterminal, was not found in name map.) (Residue 209: GLY, Nonterminal, was not found in name map.) (Residue 210: SER, Nonterminal, was not found in name map.) (Residue 211: HID, Nonterminal, was not found in name map.) (Residue 212: SER, Nonterminal, was not found in name map.) (Residue 213: LEU, Nonterminal, was not found in name map.) (Residue 214: PHE, Nonterminal, was not found in name map.) (Residue 215: THR, Nonterminal, was not found in name map.) (Residue 216: ARG, Nonterminal, was not found in name map.) (Residue 217: ALA, Nonterminal, was not found in name map.) (Residue 218: ILE, Nonterminal, was not found in name map.) (Residue 219: LEU, Nonterminal, was not found in name map.) (Residue 220: GLN, Nonterminal, was not found in name map.) (Residue 221: SER, Nonterminal, was not found in name map.) (Residue 222: GLY, Nonterminal, was not found in name map.) (Residue 223: SER, Nonterminal, was not found in name map.) (Residue 224: PHE, Nonterminal, was not found in name map.) (Residue 225: ASN, Nonterminal, was not found in name map.) (Residue 226: ALA, Nonterminal, was not found in name map.) (Residue 227: PRO, Nonterminal, was not found in name map.) (Residue 228: TRP, Nonterminal, was not found in name map.) (Residue 229: ALA, Nonterminal, was not found in name map.) (Residue 230: VAL, Nonterminal, was not found in name map.) (Residue 231: THR, Nonterminal, was not found in name map.) (Residue 232: SER, Nonterminal, was not found in name map.) (Residue 233: LEU, Nonterminal, was not found in name map.) (Residue 234: TYR, Nonterminal, was not found in name map.) (Residue 235: GLU, Nonterminal, was not found in name map.) (Residue 236: ALA, Nonterminal, was not found in name map.) (Residue 237: ARG, Nonterminal, was not found in name map.) (Residue 238: ASN, Nonterminal, was not found in name map.) (Residue 239: ARG, Nonterminal, was not found in name map.) (Residue 240: THR, Nonterminal, was not found in name map.) (Residue 241: LEU, Nonterminal, was not found in name map.) (Residue 242: ASN, Nonterminal, was not found in name map.) (Residue 243: LEU, Nonterminal, was not found in name map.) (Residue 244: ALA, Nonterminal, was not found in name map.) (Residue 245: LYS, Nonterminal, was not found in name map.) (Residue 246: LEU, Nonterminal, was not found in name map.) (Residue 247: THR, Nonterminal, was not found in name map.) (Residue 248: GLY, Nonterminal, was not found in name map.) (Residue 249: CYX, Nonterminal, was not found in name map.) (Residue 250: SER, Nonterminal, was not found in name map.) (Residue 251: ARG, Nonterminal, was not found in name map.) (Residue 252: GLU, Nonterminal, was not found in name map.) (Residue 253: ASN, Nonterminal, was not found in name map.) (Residue 254: GLU, Nonterminal, was not found in name map.) (Residue 255: THR, Nonterminal, was not found in name map.) (Residue 256: GLU, Nonterminal, was not found in name map.) (Residue 257: ILE, Nonterminal, was not found in name map.) (Residue 258: ILE, Nonterminal, was not found in name map.) (Residue 259: LYS, Nonterminal, was not found in name map.) (Residue 260: CYX, Nonterminal, was not found in name map.) (Residue 261: LEU, Nonterminal, was not found in name map.) (Residue 262: ARG, Nonterminal, was not found in name map.) (Residue 263: ASN, Nonterminal, was not found in name map.) (Residue 264: LYS, Nonterminal, was not found in name map.) (Residue 265: ASP, Nonterminal, was not found in name map.) (Residue 266: PRO, Nonterminal, was not found in name map.) (Residue 267: GLN, Nonterminal, was not found in name map.) (Residue 268: GLU, Nonterminal, was not found in name map.) (Residue 269: ILE, Nonterminal, was not found in name map.) (Residue 270: LEU, Nonterminal, was not found in name map.) (Residue 271: LEU, Nonterminal, was not found in name map.) (Residue 272: ASN, Nonterminal, was not found in name map.) (Residue 273: GLU, Nonterminal, was not found in name map.) (Residue 274: ALA, Nonterminal, was not found in name map.) (Residue 275: PHE, Nonterminal, was not found in name map.) (Residue 276: VAL, Nonterminal, was not found in name map.) (Residue 277: VAL, Nonterminal, was not found in name map.) (Residue 278: PRO, Nonterminal, was not found in name map.) (Residue 279: TYR, Nonterminal, was not found in name map.) (Residue 280: GLY, Nonterminal, was not found in name map.) (Residue 281: THR, Nonterminal, was not found in name map.) (Residue 282: PRO, Nonterminal, was not found in name map.) (Residue 283: LEU, Nonterminal, was not found in name map.) (Residue 284: SER, Nonterminal, was not found in name map.) (Residue 285: VAL, Nonterminal, was not found in name map.) (Residue 286: ASN, Nonterminal, was not found in name map.) (Residue 287: PHE, Nonterminal, was not found in name map.) (Residue 288: GLY, Nonterminal, was not found in name map.) (Residue 289: PRO, Nonterminal, was not found in name map.) (Residue 290: THR, Nonterminal, was not found in name map.) (Residue 291: VAL, Nonterminal, was not found in name map.) (Residue 292: ASP, Nonterminal, was not found in name map.) (Residue 293: GLY, Nonterminal, was not found in name map.) (Residue 294: ASP, Nonterminal, was not found in name map.) (Residue 295: PHE, Nonterminal, was not found in name map.) (Residue 296: LEU, Nonterminal, was not found in name map.) (Residue 297: THR, Nonterminal, was not found in name map.) (Residue 298: ASP, Nonterminal, was not found in name map.) (Residue 299: MET, Nonterminal, was not found in name map.) (Residue 300: PRO, Nonterminal, was not found in name map.) (Residue 301: ASP, Nonterminal, was not found in name map.) (Residue 302: ILE, Nonterminal, was not found in name map.) (Residue 303: LEU, Nonterminal, was not found in name map.) (Residue 304: LEU, Nonterminal, was not found in name map.) (Residue 305: GLU, Nonterminal, was not found in name map.) (Residue 306: LEU, Nonterminal, was not found in name map.) (Residue 307: GLY, Nonterminal, was not found in name map.) (Residue 308: GLN, Nonterminal, was not found in name map.) (Residue 309: PHE, Nonterminal, was not found in name map.) (Residue 310: LYS, Nonterminal, was not found in name map.) (Residue 311: LYS, Nonterminal, was not found in name map.) (Residue 312: THR, Nonterminal, was not found in name map.) (Residue 313: GLN, Nonterminal, was not found in name map.) (Residue 314: ILE, Nonterminal, was not found in name map.) (Residue 315: LEU, Nonterminal, was not found in name map.) (Residue 316: VAL, Nonterminal, was not found in name map.) (Residue 317: GLY, Nonterminal, was not found in name map.) (Residue 318: VAL, Nonterminal, was not found in name map.) (Residue 319: ASN, Nonterminal, was not found in name map.) (Residue 320: LYS, Nonterminal, was not found in name map.) (Residue 321: ASP, Nonterminal, was not found in name map.) (Residue 322: GLU, Nonterminal, was not found in name map.) (Residue 323: GLY, Nonterminal, was not found in name map.) (Residue 324: THR, Nonterminal, was not found in name map.) (Residue 325: ALA, Nonterminal, was not found in name map.) (Residue 326: PHE, Nonterminal, was not found in name map.) (Residue 327: LEU, Nonterminal, was not found in name map.) (Residue 328: VAL, Nonterminal, was not found in name map.) (Residue 329: TYR, Nonterminal, was not found in name map.) (Residue 330: GLY, Nonterminal, was not found in name map.) (Residue 331: ALA, Nonterminal, was not found in name map.) (Residue 332: PRO, Nonterminal, was not found in name map.) (Residue 333: GLY, Nonterminal, was not found in name map.) (Residue 334: PHE, Nonterminal, was not found in name map.) (Residue 335: SER, Nonterminal, was not found in name map.) (Residue 336: LYS, Nonterminal, was not found in name map.) (Residue 337: ASP, Nonterminal, was not found in name map.) (Residue 338: ASN, Nonterminal, was not found in name map.) (Residue 339: ASN, Nonterminal, was not found in name map.) (Residue 340: SER, Nonterminal, was not found in name map.) (Residue 341: ILE, Nonterminal, was not found in name map.) (Residue 342: ILE, Nonterminal, was not found in name map.) (Residue 343: THR, Nonterminal, was not found in name map.) (Residue 344: ARG, Nonterminal, was not found in name map.) (Residue 345: LYS, Nonterminal, was not found in name map.) (Residue 346: GLU, Nonterminal, was not found in name map.) (Residue 347: PHE, Nonterminal, was not found in name map.) (Residue 348: GLN, Nonterminal, was not found in name map.) (Residue 349: GLU, Nonterminal, was not found in name map.) (Residue 350: GLY, Nonterminal, was not found in name map.) (Residue 351: LEU, Nonterminal, was not found in name map.) (Residue 352: LYS, Nonterminal, was not found in name map.) (Residue 353: ILE, Nonterminal, was not found in name map.) (Residue 354: PHE, Nonterminal, was not found in name map.) (Residue 355: PHE, Nonterminal, was not found in name map.) (Residue 356: PRO, Nonterminal, was not found in name map.) (Residue 357: GLY, Nonterminal, was not found in name map.) (Residue 358: VAL, Nonterminal, was not found in name map.) (Residue 359: SER, Nonterminal, was not found in name map.) (Residue 360: GLU, Nonterminal, was not found in name map.) (Residue 361: PHE, Nonterminal, was not found in name map.) (Residue 362: GLY, Nonterminal, was not found in name map.) (Residue 363: LYS, Nonterminal, was not found in name map.) (Residue 364: GLU, Nonterminal, was not found in name map.) (Residue 365: SER, Nonterminal, was not found in name map.) (Residue 366: ILE, Nonterminal, was not found in name map.) (Residue 367: LEU, Nonterminal, was not found in name map.) (Residue 368: PHE, Nonterminal, was not found in name map.) (Residue 369: HID, Nonterminal, was not found in name map.) (Residue 370: TYR, Nonterminal, was not found in name map.) (Residue 371: THR, Nonterminal, was not found in name map.) (Residue 372: ASP, Nonterminal, was not found in name map.) (Residue 373: TRP, Nonterminal, was not found in name map.) (Residue 374: VAL, Nonterminal, was not found in name map.) (Residue 375: ASP, Nonterminal, was not found in name map.) (Residue 376: ASP, Nonterminal, was not found in name map.) (Residue 377: GLN, Nonterminal, was not found in name map.) (Residue 378: ARG, Nonterminal, was not found in name map.) (Residue 379: PRO, Nonterminal, was not found in name map.) (Residue 380: GLU, Nonterminal, was not found in name map.) (Residue 381: ASN, Nonterminal, was not found in name map.) (Residue 382: TYR, Nonterminal, was not found in name map.) (Residue 383: ARG, Nonterminal, was not found in name map.) (Residue 384: GLU, Nonterminal, was not found in name map.) (Residue 385: ALA, Nonterminal, was not found in name map.) (Residue 386: LEU, Nonterminal, was not found in name map.) (Residue 387: GLY, Nonterminal, was not found in name map.) (Residue 388: ASP, Nonterminal, was not found in name map.) (Residue 389: VAL, Nonterminal, was not found in name map.) (Residue 390: VAL, Nonterminal, was not found in name map.) (Residue 391: GLY, Nonterminal, was not found in name map.) (Residue 392: ASP, Nonterminal, was not found in name map.) (Residue 393: TYR, Nonterminal, was not found in name map.) (Residue 394: ASN, Nonterminal, was not found in name map.) (Residue 395: PHE, Nonterminal, was not found in name map.) (Residue 396: ILE, Nonterminal, was not found in name map.) (Residue 397: CYX, Nonterminal, was not found in name map.) (Residue 398: PRO, Nonterminal, was not found in name map.) (Residue 399: ALA, Nonterminal, was not found in name map.) (Residue 400: LEU, Nonterminal, was not found in name map.) (Residue 401: GLU, Nonterminal, was not found in name map.) (Residue 402: PHE, Nonterminal, was not found in name map.) (Residue 403: THR, Nonterminal, was not found in name map.) (Residue 404: LYS, Nonterminal, was not found in name map.) (Residue 405: LYS, Nonterminal, was not found in name map.) (Residue 406: PHE, Nonterminal, was not found in name map.) (Residue 407: SER, Nonterminal, was not found in name map.) (Residue 408: GLU, Nonterminal, was not found in name map.) (Residue 409: TRP, Nonterminal, was not found in name map.) (Residue 410: GLY, Nonterminal, was not found in name map.) (Residue 411: ASN, Nonterminal, was not found in name map.) (Residue 412: ASN, Nonterminal, was not found in name map.) (Residue 413: ALA, Nonterminal, was not found in name map.) (Residue 414: PHE, Nonterminal, was not found in name map.) (Residue 415: PHE, Nonterminal, was not found in name map.) (Residue 416: TYR, Nonterminal, was not found in name map.) (Residue 417: TYR, Nonterminal, was not found in name map.) (Residue 418: PHE, Nonterminal, was not found in name map.) (Residue 419: GLU, Nonterminal, was not found in name map.) (Residue 420: HIE, Nonterminal, was not found in name map.) (Residue 421: ARG, Nonterminal, was not found in name map.) (Residue 422: SER, Nonterminal, was not found in name map.) (Residue 423: SER, Nonterminal, was not found in name map.) (Residue 424: LYS, Nonterminal, was not found in name map.) (Residue 425: LEU, Nonterminal, was not found in name map.) (Residue 426: PRO, Nonterminal, was not found in name map.) (Residue 427: TRP, Nonterminal, was not found in name map.) (Residue 428: PRO, Nonterminal, was not found in name map.) (Residue 429: GLU, Nonterminal, was not found in name map.) (Residue 430: TRP, Nonterminal, was not found in name map.) (Residue 431: MET, Nonterminal, was not found in name map.) (Residue 432: GLY, Nonterminal, was not found in name map.) (Residue 433: VAL, Nonterminal, was not found in name map.) (Residue 434: MET, Nonterminal, was not found in name map.) (Residue 435: HID, Nonterminal, was not found in name map.) (Residue 436: GLY, Nonterminal, was not found in name map.) (Residue 437: TYR, Nonterminal, was not found in name map.) (Residue 438: GLU, Nonterminal, was not found in name map.) (Residue 439: ILE, Nonterminal, was not found in name map.) (Residue 440: GLU, Nonterminal, was not found in name map.) (Residue 441: PHE, Nonterminal, was not found in name map.) (Residue 442: VAL, Nonterminal, was not found in name map.) (Residue 443: PHE, Nonterminal, was not found in name map.) (Residue 444: GLY, Nonterminal, was not found in name map.) (Residue 445: LEU, Nonterminal, was not found in name map.) (Residue 446: PRO, Nonterminal, was not found in name map.) (Residue 447: LEU, Nonterminal, was not found in name map.) (Residue 448: GLU, Nonterminal, was not found in name map.) (Residue 449: ARG, Nonterminal, was not found in name map.) (Residue 450: ARG, Nonterminal, was not found in name map.) (Residue 451: ASP, Nonterminal, was not found in name map.) (Residue 452: GLN, Nonterminal, was not found in name map.) (Residue 453: TYR, Nonterminal, was not found in name map.) (Residue 454: THR, Nonterminal, was not found in name map.) (Residue 455: LYS, Nonterminal, was not found in name map.) (Residue 456: ALA, Nonterminal, was not found in name map.) (Residue 457: GLU, Nonterminal, was not found in name map.) (Residue 458: GLU, Nonterminal, was not found in name map.) (Residue 459: ILE, Nonterminal, was not found in name map.) (Residue 460: LEU, Nonterminal, was not found in name map.) (Residue 461: SER, Nonterminal, was not found in name map.) (Residue 462: ARG, Nonterminal, was not found in name map.) (Residue 463: SER, Nonterminal, was not found in name map.) (Residue 464: ILE, Nonterminal, was not found in name map.) (Residue 465: VAL, Nonterminal, was not found in name map.) (Residue 466: LYS, Nonterminal, was not found in name map.) (Residue 467: ARG, Nonterminal, was not found in name map.) (Residue 468: TRP, Nonterminal, was not found in name map.) (Residue 469: ALA, Nonterminal, was not found in name map.) (Residue 470: ASN, Nonterminal, was not found in name map.) (Residue 471: PHE, Nonterminal, was not found in name map.) (Residue 472: ALA, Nonterminal, was not found in name map.) (Residue 473: LYS, Nonterminal, was not found in name map.) (Residue 474: TYR, Nonterminal, was not found in name map.) (Residue 475: GLY, Nonterminal, was not found in name map.) (Residue 476: ASN, Nonterminal, was not found in name map.) (Residue 477: PRO, Nonterminal, was not found in name map.) (Residue 478: GLN, Nonterminal, was not found in name map.) (Residue 479: GLU, Nonterminal, was not found in name map.) (Residue 480: THR, Nonterminal, was not found in name map.) (Residue 481: GLN, Nonterminal, was not found in name map.) (Residue 482: ASN, Nonterminal, was not found in name map.) (Residue 483: GLN, Nonterminal, was not found in name map.) (Residue 484: SER, Nonterminal, was not found in name map.) (Residue 485: THR, Nonterminal, was not found in name map.) (Residue 486: SER, Nonterminal, was not found in name map.) (Residue 487: TRP, Nonterminal, was not found in name map.) (Residue 488: PRO, Nonterminal, was not found in name map.) (Residue 489: VAL, Nonterminal, was not found in name map.) (Residue 490: PHE, Nonterminal, was not found in name map.) (Residue 491: LYS, Nonterminal, was not found in name map.) (Residue 492: SER, Nonterminal, was not found in name map.) (Residue 493: THR, Nonterminal, was not found in name map.) (Residue 494: GLU, Nonterminal, was not found in name map.) (Residue 495: GLN, Nonterminal, was not found in name map.) (Residue 496: LYS, Nonterminal, was not found in name map.) (Residue 497: TYR, Nonterminal, was not found in name map.) (Residue 498: LEU, Nonterminal, was not found in name map.) (Residue 499: THR, Nonterminal, was not found in name map.) (Residue 500: LEU, Nonterminal, was not found in name map.) (Residue 501: ASN, Nonterminal, was not found in name map.) (Residue 502: THR, Nonterminal, was not found in name map.) (Residue 503: GLU, Nonterminal, was not found in name map.) (Residue 504: SER, Nonterminal, was not found in name map.) (Residue 505: THR, Nonterminal, was not found in name map.) (Residue 506: ARG, Nonterminal, was not found in name map.) (Residue 507: ILE, Nonterminal, was not found in name map.) (Residue 508: MET, Nonterminal, was not found in name map.) (Residue 509: THR, Nonterminal, was not found in name map.) (Residue 510: LYS, Nonterminal, was not found in name map.) (Residue 511: LEU, Nonterminal, was not found in name map.) (Residue 512: ARG, Nonterminal, was not found in name map.) (Residue 513: ALA, Nonterminal, was not found in name map.) (Residue 514: GLN, Nonterminal, was not found in name map.) (Residue 515: GLN, Nonterminal, was not found in name map.) (Residue 516: CYX, Nonterminal, was not found in name map.) (Residue 517: ARG, Nonterminal, was not found in name map.) (Residue 518: PHE, Nonterminal, was not found in name map.) (Residue 519: TRP, Nonterminal, was not found in name map.) (Residue 520: THR, Nonterminal, was not found in name map.) (Residue 521: SER, Nonterminal, was not found in name map.) (Residue 522: PHE, Nonterminal, was not found in name map.) (Residue 523: PHE, Nonterminal, was not found in name map.) (Residue 524: PRO, Nonterminal, was not found in name map.) (Residue 525: LYS, Nonterminal, was not found in name map.) Mapped residue VAL, term: Terminal/last, seq. number: 526 to: CVAL. Joining NILE - ILE Joining ILE - ILE Joining ILE - ALA Joining ALA - THR Joining THR - LYS Joining LYS - ASN Joining ASN - GLY Joining GLY - LYS Joining LYS - VAL Joining VAL - ARG Joining ARG - GLY Joining GLY - MET Joining MET - GLN Joining GLN - LEU Joining LEU - THR Joining THR - VAL Joining VAL - PHE Joining PHE - GLY Joining GLY - GLY Joining GLY - THR Joining THR - VAL Joining VAL - THR Joining THR - ALA Joining ALA - PHE Joining PHE - LEU Joining LEU - GLY Joining GLY - ILE Joining ILE - PRO Joining PRO - TYR Joining TYR - ALA Joining ALA - GLN Joining GLN - PRO Joining PRO - PRO Joining PRO - LEU Joining LEU - GLY Joining GLY - ARG Joining ARG - LEU Joining LEU - ARG Joining ARG - PHE Joining PHE - LYS Joining LYS - LYS Joining LYS - PRO Joining PRO - GLN Joining GLN - SER Joining SER - LEU Joining LEU - THR Joining THR - LYS Joining LYS - TRP Joining TRP - SER Joining SER - ASP Joining ASP - ILE Joining ILE - TRP Joining TRP - ASN Joining ASN - ALA Joining ALA - THR Joining THR - LYS Joining LYS - TYR Joining TYR - ALA Joining ALA - ASN Joining ASN - SER Joining SER - CYX Joining CYX - CY3 Joining CY3 - GLN Joining GLN - ASN Joining ASN - ILE Joining ILE - ASP Joining ASP - GLN Joining GLN - SER Joining SER - PHE Joining PHE - PRO Joining PRO - GLY Joining GLY - PHE Joining PHE - HID Joining HID - GLY Joining GLY - SER Joining SER - GLU Joining GLU - MET Joining MET - TRP Joining TRP - ASN Joining ASN - PRO Joining PRO - ASN Joining ASN - THR Joining THR - ASP Joining ASP - LEU Joining LEU - SER Joining SER - GLU Joining GLU - ASP Joining ASP - CYX Joining CYX - LEU Joining LEU - TYR Joining TYR - LEU Joining LEU - ASN Joining ASN - VAL Joining VAL - TRP Joining TRP - ILE Joining ILE - PRO Joining PRO - ALA Joining ALA - PRO Joining PRO - LYS Joining LYS - PRO Joining PRO - LYS Joining LYS - ASN Joining ASN - ALA Joining ALA - THR Joining THR - VAL Joining VAL - LEU Joining LEU - ILE Joining ILE - TRP Joining TRP - ILE Joining ILE - TYR Joining TYR - GLY Joining GLY - GLY Joining GLY - GLY Joining GLY - PHE Joining PHE - GLN Joining GLN - THR Joining THR - GLY Joining GLY - THR Joining THR - SER Joining SER - SER Joining SER - LEU Joining LEU - HID Joining HID - VAL Joining VAL - TYR Joining TYR - ASP Joining ASP - GLY Joining GLY - LYS Joining LYS - PHE Joining PHE - LEU Joining LEU - ALA Joining ALA - ARG Joining ARG - VAL Joining VAL - GLU Joining GLU - ARG Joining ARG - VAL Joining VAL - ILE Joining ILE - VAL Joining VAL - VAL Joining VAL - SER Joining SER - MET Joining MET - ASN Joining ASN - TYR Joining TYR - ARG Joining ARG - VAL Joining VAL - GLY Joining GLY - ALA Joining ALA - LEU Joining LEU - GLY Joining GLY - PHE Joining PHE - LEU Joining LEU - ALA Joining ALA - LEU Joining LEU - PRO Joining PRO - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - GLU Joining GLU - ALA Joining ALA - PRO Joining PRO - GLY Joining GLY - ASN Joining ASN - MET Joining MET - GLY Joining GLY - LEU Joining LEU - PHE Joining PHE - ASP Joining ASP - GLN Joining GLN - GLN Joining GLN - LEU Joining LEU - ALA Joining ALA - LEU Joining LEU - GLN Joining GLN - TRP Joining TRP - VAL Joining VAL - GLN Joining GLN - LYS Joining LYS - ASN Joining ASN - ILE Joining ILE - ALA Joining ALA - ALA Joining ALA - PHE Joining PHE - GLY Joining GLY - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - LYS Joining LYS - SER Joining SER - VAL Joining VAL - THR Joining THR - LEU Joining LEU - PHE Joining PHE - GLY Joining GLY - GLU Joining GLU - SER Joining SER - ALA Joining ALA - GLY Joining GLY - ALA Joining ALA - ALA Joining ALA - SER Joining SER - VAL Joining VAL - SER Joining SER - LEU Joining LEU - HID Joining HID - LEU Joining LEU - LEU Joining LEU - SER Joining SER - PRO Joining PRO - GLY Joining GLY - SER Joining SER - HID Joining HID - SER Joining SER - LEU Joining LEU - PHE Joining PHE - THR Joining THR - ARG Joining ARG - ALA Joining ALA - ILE Joining ILE - LEU Joining LEU - GLN Joining GLN - SER Joining SER - GLY Joining GLY - SER Joining SER - PHE Joining PHE - ASN Joining ASN - ALA Joining ALA - PRO Joining PRO - TRP Joining TRP - ALA Joining ALA - VAL Joining VAL - THR Joining THR - SER Joining SER - LEU Joining LEU - TYR Joining TYR - GLU Joining GLU - ALA Joining ALA - ARG Joining ARG - ASN Joining ASN - ARG Joining ARG - THR Joining THR - LEU Joining LEU - ASN Joining ASN - LEU Joining LEU - ALA Joining ALA - LYS Joining LYS - LEU Joining LEU - THR Joining THR - GLY Joining GLY - CYX Joining CYX - SER Joining SER - ARG Joining ARG - GLU Joining GLU - ASN Joining ASN - GLU Joining GLU - THR Joining THR - GLU Joining GLU - ILE Joining ILE - ILE Joining ILE - LYS Joining LYS - CYX Joining CYX - LEU Joining LEU - ARG Joining ARG - ASN Joining ASN - LYS Joining LYS - ASP Joining ASP - PRO Joining PRO - GLN Joining GLN - GLU Joining GLU - ILE Joining ILE - LEU Joining LEU - LEU Joining LEU - ASN Joining ASN - GLU Joining GLU - ALA Joining ALA - PHE Joining PHE - VAL Joining VAL - VAL Joining VAL - PRO Joining PRO - TYR Joining TYR - GLY Joining GLY - THR Joining THR - PRO Joining PRO - LEU Joining LEU - SER Joining SER - VAL Joining VAL - ASN Joining ASN - PHE Joining PHE - GLY Joining GLY - PRO Joining PRO - THR Joining THR - VAL Joining VAL - ASP Joining ASP - GLY Joining GLY - ASP Joining ASP - PHE Joining PHE - LEU Joining LEU - THR Joining THR - ASP Joining ASP - MET Joining MET - PRO Joining PRO - ASP Joining ASP - ILE Joining ILE - LEU Joining LEU - LEU Joining LEU - GLU Joining GLU - LEU Joining LEU - GLY Joining GLY - GLN Joining GLN - PHE Joining PHE - LYS Joining LYS - LYS Joining LYS - THR Joining THR - GLN Joining GLN - ILE Joining ILE - LEU Joining LEU - VAL Joining VAL - GLY Joining GLY - VAL Joining VAL - ASN Joining ASN - LYS Joining LYS - ASP Joining ASP - GLU Joining GLU - GLY Joining GLY - THR Joining THR - ALA Joining ALA - PHE Joining PHE - LEU Joining LEU - VAL Joining VAL - TYR Joining TYR - GLY Joining GLY - ALA Joining ALA - PRO Joining PRO - GLY Joining GLY - PHE Joining PHE - SER Joining SER - LYS Joining LYS - ASP Joining ASP - ASN Joining ASN - ASN Joining ASN - SER Joining SER - ILE Joining ILE - ILE Joining ILE - THR Joining THR - ARG Joining ARG - LYS Joining LYS - GLU Joining GLU - PHE Joining PHE - GLN Joining GLN - GLU Joining GLU - GLY Joining GLY - LEU Joining LEU - LYS Joining LYS - ILE Joining ILE - PHE Joining PHE - PHE Joining PHE - PRO Joining PRO - GLY Joining GLY - VAL Joining VAL - SER Joining SER - GLU Joining GLU - PHE Joining PHE - GLY Joining GLY - LYS Joining LYS - GLU Joining GLU - SER Joining SER - ILE Joining ILE - LEU Joining LEU - PHE Joining PHE - HID Joining HID - TYR Joining TYR - THR Joining THR - ASP Joining ASP - TRP Joining TRP - VAL Joining VAL - ASP Joining ASP - ASP Joining ASP - GLN Joining GLN - ARG Joining ARG - PRO Joining PRO - GLU Joining GLU - ASN Joining ASN - TYR Joining TYR - ARG Joining ARG - GLU Joining GLU - ALA Joining ALA - LEU Joining LEU - GLY Joining GLY - ASP Joining ASP - VAL Joining VAL - VAL Joining VAL - GLY Joining GLY - ASP Joining ASP - TYR Joining TYR - ASN Joining ASN - PHE Joining PHE - ILE Joining ILE - CYX Joining CYX - PRO Joining PRO - ALA Joining ALA - LEU Joining LEU - GLU Joining GLU - PHE Joining PHE - THR Joining THR - LYS Joining LYS - LYS Joining LYS - PHE Joining PHE - SER Joining SER - GLU Joining GLU - TRP Joining TRP - GLY Joining GLY - ASN Joining ASN - ASN Joining ASN - ALA Joining ALA - PHE Joining PHE - PHE Joining PHE - TYR Joining TYR - TYR Joining TYR - PHE Joining PHE - GLU Joining GLU - HIE Joining HIE - ARG Joining ARG - SER Joining SER - SER Joining SER - LYS Joining LYS - LEU Joining LEU - PRO Joining PRO - TRP Joining TRP - PRO Joining PRO - GLU Joining GLU - TRP Joining TRP - MET Joining MET - GLY Joining GLY - VAL Joining VAL - MET Joining MET - HID Joining HID - GLY Joining GLY - TYR Joining TYR - GLU Joining GLU - ILE Joining ILE - GLU Joining GLU - PHE Joining PHE - VAL Joining VAL - PHE Joining PHE - GLY Joining GLY - LEU Joining LEU - PRO Joining PRO - LEU Joining LEU - GLU Joining GLU - ARG Joining ARG - ARG Joining ARG - ASP Joining ASP - GLN Joining GLN - TYR Joining TYR - THR Joining THR - LYS Joining LYS - ALA Joining ALA - GLU Joining GLU - GLU Joining GLU - ILE Joining ILE - LEU Joining LEU - SER Joining SER - ARG Joining ARG - SER Joining SER - ILE Joining ILE - VAL Joining VAL - LYS Joining LYS - ARG Joining ARG - TRP Joining TRP - ALA Joining ALA - ASN Joining ASN - PHE Joining PHE - ALA Joining ALA - LYS Joining LYS - TYR Joining TYR - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - GLN Joining GLN - GLU Joining GLU - THR Joining THR - GLN Joining GLN - ASN Joining ASN - GLN Joining GLN - SER Joining SER - THR Joining THR - SER Joining SER - TRP Joining TRP - PRO Joining PRO - VAL Joining VAL - PHE Joining PHE - LYS Joining LYS - SER Joining SER - THR Joining THR - GLU Joining GLU - GLN Joining GLN - LYS Joining LYS - TYR Joining TYR - LEU Joining LEU - THR Joining THR - LEU Joining LEU - ASN Joining ASN - THR Joining THR - GLU Joining GLU - SER Joining SER - THR Joining THR - ARG Joining ARG - ILE Joining ILE - MET Joining MET - THR Joining THR - LYS Joining LYS - LEU Joining LEU - ARG Joining ARG - ALA Joining ALA - GLN Joining GLN - GLN Joining GLN - CYX Joining CYX - ARG Joining ARG - PHE Joining PHE - TRP Joining TRP - THR Joining THR - SER Joining SER - PHE Joining PHE - PHE Joining PHE - PRO Joining PRO - LYS Joining LYS - CVAL total atoms in file: 8301 Leap added 2 missing atoms according to residue templates: 2 H / lone pairs > set p head p.63.SG The value must be of the type: Atom > > b = sequence {4S2 LK5 p} Sequence: 4S2 Sequence: LK5 Joining 4S2 - LK5 Sequence: One sided connection. Residue: missing connect0 atom. > #bond b.2.C1 b.65.SG > check b Checking 'b'.... WARNING: The unperturbed charge of the unit: 2.999997 is not zero. Warning: Close contact of 1.632349 angstroms between .R.A

and .R.A Warning: Close contact of 2.045249 angstroms between .R.A and .R.A Warning: Close contact of 1.694060 angstroms between .R.A and .R.A Warning: Close contact of 2.035602 angstroms between .R.A and .R.A Warning: Close contact of 1.123524 angstroms between .R.A and .R.A Warning: Close contact of 0.975419 angstroms between .R.A and .R.A Warning: Close contact of 1.500125 angstroms between .R.A and .R.A Warning: Close contact of 1.146796 angstroms between .R.A and .R.A Warning: Close contact of 0.583506 angstroms between .R.A and .R.A Warning: Close contact of 2.111274 angstroms between .R.A and .R.A Warning: Close contact of 1.429377 angstroms between .R.A and .R.A Warning: Close contact of 1.479250 angstroms between .R.A and .R.A Warning: Close contact of 0.195774 angstroms between .R.A and .R.A Warning: Close contact of 1.736565 angstroms between .R.A and .R.A Warning: Close contact of 1.619421 angstroms between .R.A and .R.A Warning: Close contact of 2.095706 angstroms between .R.A and .R.A Warning: Close contact of 0.609546 angstroms between .R.A and .R.A Warning: Close contact of 1.114404 angstroms between .R.A and .R.A Warning: Close contact of 1.488134 angstroms between .R.A and .R.A Warning: Close contact of 2.065456 angstroms between .R.A and .R.A Warning: Close contact of 1.336026 angstroms between .R.A and .R.A Warning: Close contact of 0.717930 angstroms between .R.A and .R.A Warning: Close contact of 2.170185 angstroms between .R.A and .R.A Warning: Close contact of 0.511331 angstroms between .R.A and .R.A Checking parameters for unit 'b'. Checking for bond parameters. Checking for angle parameters. check: Warnings: 25 Unit is OK. > > #addions b Cl- 0 > solvateOct b TIP3PBOX 8 ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: H1:H1 ContainerCenterAt(): Skipping atom w/ unknown position: H2:H2 ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H1:H1 ContainerCenterAt(): Skipping atom w/ unknown position: H2:H2 ContainerCenterAt(): Skipping atom w/ unknown position: H3:H3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: SD:SD ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: OH:OH ContainerCenterAt(): Skipping atom w/ unknown position: HH:HH ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: NE1:NE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ2:CZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: CH2:CH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH2:HH2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ3:CZ3 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: CE3:CE3 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: OD2:OD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: NE1:NE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ2:CZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: CH2:CH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH2:HH2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ3:CZ3 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: CE3:CE3 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: OH:OH ContainerCenterAt(): Skipping atom w/ unknown position: HH:HH ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: SG:SG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: SG:SG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: OD2:OD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: ND1:ND1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: SD:SD ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: NE1:NE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ2:CZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: CH2:CH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH2:HH2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ3:CZ3 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: CE3:CE3 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: OD2:OD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: OD2:OD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: SG:SG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: OH:OH ContainerCenterAt(): Skipping atom w/ unknown position: HH:HH ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: NE1:NE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ2:CZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: CH2:CH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH2:HH2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ3:CZ3 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: CE3:CE3 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: NE1:NE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ2:CZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: CH2:CH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH2:HH2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ3:CZ3 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: CE3:CE3 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: OH:OH ContainerCenterAt(): Skipping atom w/ unknown position: HH:HH ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: ND1:ND1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: OH:OH ContainerCenterAt(): Skipping atom w/ unknown position: HH:HH ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: OD2:OD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: SD:SD ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: OH:OH ContainerCenterAt(): Skipping atom w/ unknown position: HH:HH ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: SD:SD ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: OD2:OD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: NE1:NE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ2:CZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: CH2:CH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH2:HH2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ3:CZ3 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: CE3:CE3 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: ND1:ND1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: ND1:ND1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: NE1:NE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ2:CZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: CH2:CH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH2:HH2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ3:CZ3 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: CE3:CE3 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: OH:OH ContainerCenterAt(): Skipping atom w/ unknown position: HH:HH ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: SG:SG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: SG:SG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: OD2:OD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: OH:OH ContainerCenterAt(): Skipping atom w/ unknown position: HH:HH ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: OD2:OD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: OD2:OD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: OD2:OD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: SD:SD ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: OD2:OD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: OD2:OD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: OH:OH ContainerCenterAt(): Skipping atom w/ unknown position: HH:HH ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: OD2:OD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: ND1:ND1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: OH:OH ContainerCenterAt(): Skipping atom w/ unknown position: HH:HH ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: OD2:OD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: NE1:NE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ2:CZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: CH2:CH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH2:HH2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ3:CZ3 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: CE3:CE3 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: OD2:OD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: OD2:OD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: OH:OH ContainerCenterAt(): Skipping atom w/ unknown position: HH:HH ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: OD2:OD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: OD2:OD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: OH:OH ContainerCenterAt(): Skipping atom w/ unknown position: HH:HH ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: SG:SG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: NE1:NE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ2:CZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: CH2:CH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH2:HH2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ3:CZ3 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: CE3:CE3 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: OH:OH ContainerCenterAt(): Skipping atom w/ unknown position: HH:HH ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: OH:OH ContainerCenterAt(): Skipping atom w/ unknown position: HH:HH ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: ND1:ND1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: NE1:NE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ2:CZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: CH2:CH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH2:HH2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ3:CZ3 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: CE3:CE3 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: NE1:NE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ2:CZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: CH2:CH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH2:HH2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ3:CZ3 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: CE3:CE3 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: SD:SD ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: SD:SD ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: ND1:ND1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: OH:OH ContainerCenterAt(): Skipping atom w/ unknown position: HH:HH ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: OD2:OD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: OH:OH ContainerCenterAt(): Skipping atom w/ unknown position: HH:HH ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: NE1:NE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ2:CZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: CH2:CH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH2:HH2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ3:CZ3 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: CE3:CE3 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: OH:OH ContainerCenterAt(): Skipping atom w/ unknown position: HH:HH ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA2:HA2 ContainerCenterAt(): Skipping atom w/ unknown position: HA3:HA3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: NE1:NE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ2:CZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: CH2:CH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH2:HH2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ3:CZ3 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: CE3:CE3 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: OH:OH ContainerCenterAt(): Skipping atom w/ unknown position: HH:HH ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: OD1:OD1 ContainerCenterAt(): Skipping atom w/ unknown position: ND2:ND2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: OE2:OE2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: SD:SD ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD11:HD11 ContainerCenterAt(): Skipping atom w/ unknown position: HD12:HD12 ContainerCenterAt(): Skipping atom w/ unknown position: HD13:HD13 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD21:HD21 ContainerCenterAt(): Skipping atom w/ unknown position: HD22:HD22 ContainerCenterAt(): Skipping atom w/ unknown position: HD23:HD23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB1:HB1 ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: OE1:OE1 ContainerCenterAt(): Skipping atom w/ unknown position: NE2:NE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE21:HE21 ContainerCenterAt(): Skipping atom w/ unknown position: HE22:HE22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: SG:SG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: NE:NE ContainerCenterAt(): Skipping atom w/ unknown position: HE:HE ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: NH1:NH1 ContainerCenterAt(): Skipping atom w/ unknown position: HH11:HH11 ContainerCenterAt(): Skipping atom w/ unknown position: HH12:HH12 ContainerCenterAt(): Skipping atom w/ unknown position: NH2:NH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH21:HH21 ContainerCenterAt(): Skipping atom w/ unknown position: HH22:HH22 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: NE1:NE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ2:CZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: CH2:CH2 ContainerCenterAt(): Skipping atom w/ unknown position: HH2:HH2 ContainerCenterAt(): Skipping atom w/ unknown position: CZ3:CZ3 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: CE3:CE3 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: OG1:OG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG1:HG1 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: OG:OG ContainerCenterAt(): Skipping atom w/ unknown position: HG:HG ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: CD1:CD1 ContainerCenterAt(): Skipping atom w/ unknown position: HD1:HD1 ContainerCenterAt(): Skipping atom w/ unknown position: CE1:CE1 ContainerCenterAt(): Skipping atom w/ unknown position: HE1:HE1 ContainerCenterAt(): Skipping atom w/ unknown position: CZ:CZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ:HZ ContainerCenterAt(): Skipping atom w/ unknown position: CE2:CE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: CD2:CD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB2:HB2 ContainerCenterAt(): Skipping atom w/ unknown position: HB3:HB3 ContainerCenterAt(): Skipping atom w/ unknown position: CG:CG ContainerCenterAt(): Skipping atom w/ unknown position: HG2:HG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG3:HG3 ContainerCenterAt(): Skipping atom w/ unknown position: CD:CD ContainerCenterAt(): Skipping atom w/ unknown position: HD2:HD2 ContainerCenterAt(): Skipping atom w/ unknown position: HD3:HD3 ContainerCenterAt(): Skipping atom w/ unknown position: CE:CE ContainerCenterAt(): Skipping atom w/ unknown position: HE2:HE2 ContainerCenterAt(): Skipping atom w/ unknown position: HE3:HE3 ContainerCenterAt(): Skipping atom w/ unknown position: NZ:NZ ContainerCenterAt(): Skipping atom w/ unknown position: HZ1:HZ1 ContainerCenterAt(): Skipping atom w/ unknown position: HZ2:HZ2 ContainerCenterAt(): Skipping atom w/ unknown position: HZ3:HZ3 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: N:N ContainerCenterAt(): Skipping atom w/ unknown position: H:H ContainerCenterAt(): Skipping atom w/ unknown position: CA:CA ContainerCenterAt(): Skipping atom w/ unknown position: HA:HA ContainerCenterAt(): Skipping atom w/ unknown position: CB:CB ContainerCenterAt(): Skipping atom w/ unknown position: HB:HB ContainerCenterAt(): Skipping atom w/ unknown position: CG1:CG1 ContainerCenterAt(): Skipping atom w/ unknown position: HG11:HG11 ContainerCenterAt(): Skipping atom w/ unknown position: HG12:HG12 ContainerCenterAt(): Skipping atom w/ unknown position: HG13:HG13 ContainerCenterAt(): Skipping atom w/ unknown position: CG2:CG2 ContainerCenterAt(): Skipping atom w/ unknown position: HG21:HG21 ContainerCenterAt(): Skipping atom w/ unknown position: HG22:HG22 ContainerCenterAt(): Skipping atom w/ unknown position: HG23:HG23 ContainerCenterAt(): Skipping atom w/ unknown position: C:C ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: OXT:OXT Solute vdw bounding box: 224.788 78.790 77.108 Total bounding box for atom centers: 240.788 240.788 240.788 (box expansion for 'iso' is 556.9%) Solvent unit box: 18.774 18.774 18.774 The number of boxes: x=13 y=13 z=13 Adding box at: x=0 y=0 z=0 Center of solvent box is: 112.646094, 112.646094, 112.646094 Adding box at: x=0 y=0 z=1 Center of solvent box is: 112.646094, 112.646094, 93.871745 Adding box at: x=0 y=0 z=2 Center of solvent box is: 112.646094, 112.646094, 75.097396 Adding box at: x=0 y=0 z=3 Center of solvent box is: 112.646094, 112.646094, 56.323047 Adding box at: x=0 y=0 z=4 Center of solvent box is: 112.646094, 112.646094, 37.548698 Adding box at: x=0 y=0 z=5 Center of solvent box is: 112.646094, 112.646094, 18.774349 Adding box at: x=0 y=0 z=6 Center of solvent box is: 112.646094, 112.646094, 0.000000 Adding box at: x=0 y=0 z=7 Center of solvent box is: 112.646094, 112.646094, -18.774349 Adding box at: x=0 y=0 z=8 Center of solvent box is: 112.646094, 112.646094, -37.548698 Adding box at: x=0 y=0 z=9 Center of solvent box is: 112.646094, 112.646094, -56.323047 Adding box at: x=0 y=0 z=10 Center of solvent box is: 112.646094, 112.646094, -75.097396 Adding box at: x=0 y=0 z=11 Center of solvent box is: 112.646094, 112.646094, -93.871745 Adding box at: x=0 y=0 z=12 Center of solvent box is: 112.646094, 112.646094, -112.646094 Adding box at: x=0 y=1 z=0 Center of solvent box is: 112.646094, 93.871745, 112.646094 Adding box at: x=0 y=1 z=1 Center of solvent box is: 112.646094, 93.871745, 93.871745 Adding box at: x=0 y=1 z=2 Center of solvent box is: 112.646094, 93.871745, 75.097396 Adding box at: x=0 y=1 z=3 Center of solvent box is: 112.646094, 93.871745, 56.323047 Adding box at: x=0 y=1 z=4 Center of solvent box is: 112.646094, 93.871745, 37.548698 Adding box at: x=0 y=1 z=5 Center of solvent box is: 112.646094, 93.871745, 18.774349 Adding box at: x=0 y=1 z=6 Center of solvent box is: 112.646094, 93.871745, 0.000000 Adding box at: x=0 y=1 z=7 Center of solvent box is: 112.646094, 93.871745, -18.774349 Adding box at: x=0 y=1 z=8 Center of solvent box is: 112.646094, 93.871745, -37.548698 Adding box at: x=0 y=1 z=9 Center of solvent box is: 112.646094, 93.871745, -56.323047 Adding box at: x=0 y=1 z=10 Center of solvent box is: 112.646094, 93.871745, -75.097396 Adding box at: x=0 y=1 z=11 Center of solvent box is: 112.646094, 93.871745, -93.871745 Adding box at: x=0 y=1 z=12 Center of solvent box is: 112.646094, 93.871745, -112.646094 Adding box at: x=0 y=2 z=0 Center of solvent box is: 112.646094, 75.097396, 112.646094 Adding box at: x=0 y=2 z=1 Center of solvent box is: 112.646094, 75.097396, 93.871745 Adding box at: x=0 y=2 z=2 Center of solvent box is: 112.646094, 75.097396, 75.097396 Adding box at: x=0 y=2 z=3 Center of solvent box is: 112.646094, 75.097396, 56.323047 Adding box at: x=0 y=2 z=4 Center of solvent box is: 112.646094, 75.097396, 37.548698 Adding box at: x=0 y=2 z=5 Center of solvent box is: 112.646094, 75.097396, 18.774349 Adding box at: x=0 y=2 z=6 Center of solvent box is: 112.646094, 75.097396, 0.000000 Adding box at: x=0 y=2 z=7 Center of solvent box is: 112.646094, 75.097396, -18.774349 Adding box at: x=0 y=2 z=8 Center of solvent box is: 112.646094, 75.097396, -37.548698 Adding box at: x=0 y=2 z=9 Center of solvent box is: 112.646094, 75.097396, -56.323047 Adding box at: x=0 y=2 z=10 Center of solvent box is: 112.646094, 75.097396, -75.097396 Adding box at: x=0 y=2 z=11 Center of solvent box is: 112.646094, 75.097396, -93.871745 Adding box at: x=0 y=2 z=12 Center of solvent box is: 112.646094, 75.097396, -112.646094 Adding box at: x=0 y=3 z=0 Center of solvent box is: 112.646094, 56.323047, 112.646094 Adding box at: x=0 y=3 z=1 Center of solvent box is: 112.646094, 56.323047, 93.871745 Adding box at: x=0 y=3 z=2 Center of solvent box is: 112.646094, 56.323047, 75.097396 Adding box at: x=0 y=3 z=3 Center of solvent box is: 112.646094, 56.323047, 56.323047 Adding box at: x=0 y=3 z=4 Center of solvent box is: 112.646094, 56.323047, 37.548698 Adding box at: x=0 y=3 z=5 Center of solvent box is: 112.646094, 56.323047, 18.774349 Adding box at: x=0 y=3 z=6 Center of solvent box is: 112.646094, 56.323047, 0.000000 Adding box at: x=0 y=3 z=7 Center of solvent box is: 112.646094, 56.323047, -18.774349 Adding box at: x=0 y=3 z=8 Center of solvent box is: 112.646094, 56.323047, -37.548698 Adding box at: x=0 y=3 z=9 Center of solvent box is: 112.646094, 56.323047, -56.323047 Adding box at: x=0 y=3 z=10 Center of solvent box is: 112.646094, 56.323047, -75.097396 Adding box at: x=0 y=3 z=11 Center of solvent box is: 112.646094, 56.323047, -93.871745 Adding box at: x=0 y=3 z=12 Center of solvent box is: 112.646094, 56.323047, -112.646094 Adding box at: x=0 y=4 z=0 Center of solvent box is: 112.646094, 37.548698, 112.646094 Adding box at: x=0 y=4 z=1 Center of solvent box is: 112.646094, 37.548698, 93.871745 Adding box at: x=0 y=4 z=2 Center of solvent box is: 112.646094, 37.548698, 75.097396 Adding box at: x=0 y=4 z=3 Center of solvent box is: 112.646094, 37.548698, 56.323047 Adding box at: x=0 y=4 z=4 Center of solvent box is: 112.646094, 37.548698, 37.548698 Adding box at: x=0 y=4 z=5 Center of solvent box is: 112.646094, 37.548698, 18.774349 Adding box at: x=0 y=4 z=6 Center of solvent box is: 112.646094, 37.548698, 0.000000 Adding box at: x=0 y=4 z=7 Center of solvent box is: 112.646094, 37.548698, -18.774349 Adding box at: x=0 y=4 z=8 Center of solvent box is: 112.646094, 37.548698, -37.548698 Adding box at: x=0 y=4 z=9 Center of solvent box is: 112.646094, 37.548698, -56.323047 Adding box at: x=0 y=4 z=10 Center of solvent box is: 112.646094, 37.548698, -75.097396 Adding box at: x=0 y=4 z=11 Center of solvent box is: 112.646094, 37.548698, -93.871745 Adding box at: x=0 y=4 z=12 Center of solvent box is: 112.646094, 37.548698, -112.646094 Adding box at: x=0 y=5 z=0 Center of solvent box is: 112.646094, 18.774349, 112.646094 Adding box at: x=0 y=5 z=1 Center of solvent box is: 112.646094, 18.774349, 93.871745 Adding box at: x=0 y=5 z=2 Center of solvent box is: 112.646094, 18.774349, 75.097396 Adding box at: x=0 y=5 z=3 Center of solvent box is: 112.646094, 18.774349, 56.323047 Adding box at: x=0 y=5 z=4 Center of solvent box is: 112.646094, 18.774349, 37.548698 Adding box at: x=0 y=5 z=5 Center of solvent box is: 112.646094, 18.774349, 18.774349 Adding box at: x=0 y=5 z=6 Center of solvent box is: 112.646094, 18.774349, 0.000000 Adding box at: x=0 y=5 z=7 Center of solvent box is: 112.646094, 18.774349, -18.774349 Adding box at: x=0 y=5 z=8 Center of solvent box is: 112.646094, 18.774349, -37.548698 Adding box at: x=0 y=5 z=9 Center of solvent box is: 112.646094, 18.774349, -56.323047 Adding box at: x=0 y=5 z=10 Center of solvent box is: 112.646094, 18.774349, -75.097396 Adding box at: x=0 y=5 z=11 Center of solvent box is: 112.646094, 18.774349, -93.871745 Adding box at: x=0 y=5 z=12 Center of solvent box is: 112.646094, 18.774349, -112.646094 Adding box at: x=0 y=6 z=0 Center of solvent box is: 112.646094, 0.000000, 112.646094 Adding box at: x=0 y=6 z=1 Center of solvent box is: 112.646094, 0.000000, 93.871745 Adding box at: x=0 y=6 z=2 Center of solvent box is: 112.646094, 0.000000, 75.097396 Adding box at: x=0 y=6 z=3 Center of solvent box is: 112.646094, 0.000000, 56.323047 Adding box at: x=0 y=6 z=4 Center of solvent box is: 112.646094, 0.000000, 37.548698 Adding box at: x=0 y=6 z=5 Center of solvent box is: 112.646094, 0.000000, 18.774349 Adding box at: x=0 y=6 z=6 Center of solvent box is: 112.646094, 0.000000, 0.000000 Adding box at: x=0 y=6 z=7 Center of solvent box is: 112.646094, 0.000000, -18.774349 Adding box at: x=0 y=6 z=8 Center of solvent box is: 112.646094, 0.000000, -37.548698 Adding box at: x=0 y=6 z=9 Center of solvent box is: 112.646094, 0.000000, -56.323047 Adding box at: x=0 y=6 z=10 Center of solvent box is: 112.646094, 0.000000, -75.097396 Adding box at: x=0 y=6 z=11 Center of solvent box is: 112.646094, 0.000000, -93.871745 Adding box at: x=0 y=6 z=12 Center of solvent box is: 112.646094, 0.000000, -112.646094 Adding box at: x=0 y=7 z=0 Center of solvent box is: 112.646094, -18.774349, 112.646094 Adding box at: x=0 y=7 z=1 Center of solvent box is: 112.646094, -18.774349, 93.871745 Adding box at: x=0 y=7 z=2 Center of solvent box is: 112.646094, -18.774349, 75.097396 Adding box at: x=0 y=7 z=3 Center of solvent box is: 112.646094, -18.774349, 56.323047 Adding box at: x=0 y=7 z=4 Center of solvent box is: 112.646094, -18.774349, 37.548698 Adding box at: x=0 y=7 z=5 Center of solvent box is: 112.646094, -18.774349, 18.774349 Adding box at: x=0 y=7 z=6 Center of solvent box is: 112.646094, -18.774349, 0.000000 Adding box at: x=0 y=7 z=7 Center of solvent box is: 112.646094, -18.774349, -18.774349 Adding box at: x=0 y=7 z=8 Center of solvent box is: 112.646094, -18.774349, -37.548698 Adding box at: x=0 y=7 z=9 Center of solvent box is: 112.646094, -18.774349, -56.323047 Adding box at: x=0 y=7 z=10 Center of solvent box is: 112.646094, -18.774349, -75.097396 Adding box at: x=0 y=7 z=11 Center of solvent box is: 112.646094, -18.774349, -93.871745 Adding box at: x=0 y=7 z=12 Center of solvent box is: 112.646094, -18.774349, -112.646094 Adding box at: x=0 y=8 z=0 Center of solvent box is: 112.646094, -37.548698, 112.646094 Adding box at: x=0 y=8 z=1 Center of solvent box is: 112.646094, -37.548698, 93.871745 Adding box at: x=0 y=8 z=2 Center of solvent box is: 112.646094, -37.548698, 75.097396 Adding box at: x=0 y=8 z=3 Center of solvent box is: 112.646094, -37.548698, 56.323047 Adding box at: x=0 y=8 z=4 Center of solvent box is: 112.646094, -37.548698, 37.548698 Adding box at: x=0 y=8 z=5 Center of solvent box is: 112.646094, -37.548698, 18.774349 Adding box at: x=0 y=8 z=6 Center of solvent box is: 112.646094, -37.548698, 0.000000 Adding box at: x=0 y=8 z=7 Center of solvent box is: 112.646094, -37.548698, -18.774349 Adding box at: x=0 y=8 z=8 Center of solvent box is: 112.646094, -37.548698, -37.548698 Adding box at: x=0 y=8 z=9 Center of solvent box is: 112.646094, -37.548698, -56.323047 Adding box at: x=0 y=8 z=10 Center of solvent box is: 112.646094, -37.548698, -75.097396 Adding box at: x=0 y=8 z=11 Center of solvent box is: 112.646094, -37.548698, -93.871745 Adding box at: x=0 y=8 z=12 Center of solvent box is: 112.646094, -37.548698, -112.646094 Adding box at: x=0 y=9 z=0 Center of solvent box is: 112.646094, -56.323047, 112.646094 Adding box at: x=0 y=9 z=1 Center of solvent box is: 112.646094, -56.323047, 93.871745 Adding box at: x=0 y=9 z=2 Center of solvent box is: 112.646094, -56.323047, 75.097396 Adding box at: x=0 y=9 z=3 Center of solvent box is: 112.646094, -56.323047, 56.323047 Adding box at: x=0 y=9 z=4 Center of solvent box is: 112.646094, -56.323047, 37.548698 Adding box at: x=0 y=9 z=5 Center of solvent box is: 112.646094, -56.323047, 18.774349 Adding box at: x=0 y=9 z=6 Center of solvent box is: 112.646094, -56.323047, 0.000000 Adding box at: x=0 y=9 z=7 Center of solvent box is: 112.646094, -56.323047, -18.774349 Adding box at: x=0 y=9 z=8 Center of solvent box is: 112.646094, -56.323047, -37.548698 Adding box at: x=0 y=9 z=9 Center of solvent box is: 112.646094, -56.323047, -56.323047 Adding box at: x=0 y=9 z=10 Center of solvent box is: 112.646094, -56.323047, -75.097396 Adding box at: x=0 y=9 z=11 Center of solvent box is: 112.646094, -56.323047, -93.871745 Adding box at: x=0 y=9 z=12 Center of solvent box is: 112.646094, -56.323047, -112.646094 Adding box at: x=0 y=10 z=0 Center of solvent box is: 112.646094, -75.097396, 112.646094 Adding box at: x=0 y=10 z=1 Center of solvent box is: 112.646094, -75.097396, 93.871745 Adding box at: x=0 y=10 z=2 Center of solvent box is: 112.646094, -75.097396, 75.097396 Adding box at: x=0 y=10 z=3 Center of solvent box is: 112.646094, -75.097396, 56.323047 Adding box at: x=0 y=10 z=4 Center of solvent box is: 112.646094, -75.097396, 37.548698 Adding box at: x=0 y=10 z=5 Center of solvent box is: 112.646094, -75.097396, 18.774349 Adding box at: x=0 y=10 z=6 Center of solvent box is: 112.646094, -75.097396, 0.000000 Adding box at: x=0 y=10 z=7 Center of solvent box is: 112.646094, -75.097396, -18.774349 Adding box at: x=0 y=10 z=8 Center of solvent box is: 112.646094, -75.097396, -37.548698 Adding box at: x=0 y=10 z=9 Center of solvent box is: 112.646094, -75.097396, -56.323047 Adding box at: x=0 y=10 z=10 Center of solvent box is: 112.646094, -75.097396, -75.097396 Adding box at: x=0 y=10 z=11 Center of solvent box is: 112.646094, -75.097396, -93.871745 Adding box at: x=0 y=10 z=12 Center of solvent box is: 112.646094, -75.097396, -112.646094 Adding box at: x=0 y=11 z=0 Center of solvent box is: 112.646094, -93.871745, 112.646094 Adding box at: x=0 y=11 z=1 Center of solvent box is: 112.646094, -93.871745, 93.871745 Adding box at: x=0 y=11 z=2 Center of solvent box is: 112.646094, -93.871745, 75.097396 Adding box at: x=0 y=11 z=3 Center of solvent box is: 112.646094, -93.871745, 56.323047 Adding box at: x=0 y=11 z=4 Center of solvent box is: 112.646094, -93.871745, 37.548698 Adding box at: x=0 y=11 z=5 Center of solvent box is: 112.646094, -93.871745, 18.774349 Adding box at: x=0 y=11 z=6 Center of solvent box is: 112.646094, -93.871745, 0.000000 Adding box at: x=0 y=11 z=7 Center of solvent box is: 112.646094, -93.871745, -18.774349 Adding box at: x=0 y=11 z=8 Center of solvent box is: 112.646094, -93.871745, -37.548698 Adding box at: x=0 y=11 z=9 Center of solvent box is: 112.646094, -93.871745, -56.323047 Adding box at: x=0 y=11 z=10 Center of solvent box is: 112.646094, -93.871745, -75.097396 Adding box at: x=0 y=11 z=11 Center of solvent box is: 112.646094, -93.871745, -93.871745 Adding box at: x=0 y=11 z=12 Center of solvent box is: 112.646094, -93.871745, -112.646094 Adding box at: x=0 y=12 z=0 Center of solvent box is: 112.646094, -112.646094, 112.646094 Adding box at: x=0 y=12 z=1 Center of solvent box is: 112.646094, -112.646094, 93.871745 Adding box at: x=0 y=12 z=2 Center of solvent box is: 112.646094, -112.646094, 75.097396 Adding box at: x=0 y=12 z=3 Center of solvent box is: 112.646094, -112.646094, 56.323047 Adding box at: x=0 y=12 z=4 Center of solvent box is: 112.646094, -112.646094, 37.548698 Adding box at: x=0 y=12 z=5 Center of solvent box is: 112.646094, -112.646094, 18.774349 Adding box at: x=0 y=12 z=6 Center of solvent box is: 112.646094, -112.646094, 0.000000 Adding box at: x=0 y=12 z=7 Center of solvent box is: 112.646094, -112.646094, -18.774349 Adding box at: x=0 y=12 z=8 Center of solvent box is: 112.646094, -112.646094, -37.548698 Adding box at: x=0 y=12 z=9 Center of solvent box is: 112.646094, -112.646094, -56.323047 Adding box at: x=0 y=12 z=10 Center of solvent box is: 112.646094, -112.646094, -75.097396 Adding box at: x=0 y=12 z=11 Center of solvent box is: 112.646094, -112.646094, -93.871745 Adding box at: x=0 y=12 z=12 Center of solvent box is: 112.646094, -112.646094, -112.646094 Adding box at: x=1 y=0 z=0 Center of solvent box is: 93.871745, 112.646094, 112.646094 Adding box at: x=1 y=0 z=1 Center of solvent box is: 93.871745, 112.646094, 93.871745 Adding box at: x=1 y=0 z=2 Center of solvent box is: 93.871745, 112.646094, 75.097396 Adding box at: x=1 y=0 z=3 Center of solvent box is: 93.871745, 112.646094, 56.323047 Adding box at: x=1 y=0 z=4 Center of solvent box is: 93.871745, 112.646094, 37.548698 Adding box at: x=1 y=0 z=5 Center of solvent box is: 93.871745, 112.646094, 18.774349 Adding box at: x=1 y=0 z=6 Center of solvent box is: 93.871745, 112.646094, 0.000000 Adding box at: x=1 y=0 z=7 Center of solvent box is: 93.871745, 112.646094, -18.774349 Adding box at: x=1 y=0 z=8 Center of solvent box is: 93.871745, 112.646094, -37.548698 Adding box at: x=1 y=0 z=9 Center of solvent box is: 93.871745, 112.646094, -56.323047 Adding box at: x=1 y=0 z=10 Center of solvent box is: 93.871745, 112.646094, -75.097396 Adding box at: x=1 y=0 z=11 Center of solvent box is: 93.871745, 112.646094, -93.871745 Adding box at: x=1 y=0 z=12 Center of solvent box is: 93.871745, 112.646094, -112.646094 Adding box at: x=1 y=1 z=0 Center of solvent box is: 93.871745, 93.871745, 112.646094 Adding box at: x=1 y=1 z=1 Center of solvent box is: 93.871745, 93.871745, 93.871745 Adding box at: x=1 y=1 z=2 Center of solvent box is: 93.871745, 93.871745, 75.097396 Adding box at: x=1 y=1 z=3 Center of solvent box is: 93.871745, 93.871745, 56.323047 Adding box at: x=1 y=1 z=4 Center of solvent box is: 93.871745, 93.871745, 37.548698 Adding box at: x=1 y=1 z=5 Center of solvent box is: 93.871745, 93.871745, 18.774349 Adding box at: x=1 y=1 z=6 Center of solvent box is: 93.871745, 93.871745, 0.000000 Adding box at: x=1 y=1 z=7 Center of solvent box is: 93.871745, 93.871745, -18.774349 Adding box at: x=1 y=1 z=8 Center of solvent box is: 93.871745, 93.871745, -37.548698 Adding box at: x=1 y=1 z=9 Center of solvent box is: 93.871745, 93.871745, -56.323047 Adding box at: x=1 y=1 z=10 Center of solvent box is: 93.871745, 93.871745, -75.097396 Adding box at: x=1 y=1 z=11 Center of solvent box is: 93.871745, 93.871745, -93.871745 Adding box at: x=1 y=1 z=12 Center of solvent box is: 93.871745, 93.871745, -112.646094 Adding box at: x=1 y=2 z=0 Center of solvent box is: 93.871745, 75.097396, 112.646094 Adding box at: x=1 y=2 z=1 Center of solvent box is: 93.871745, 75.097396, 93.871745 Adding box at: x=1 y=2 z=2 Center of solvent box is: 93.871745, 75.097396, 75.097396 Adding box at: x=1 y=2 z=3 Center of solvent box is: 93.871745, 75.097396, 56.323047 Adding box at: x=1 y=2 z=4 Center of solvent box is: 93.871745, 75.097396, 37.548698 Adding box at: x=1 y=2 z=5 Center of solvent box is: 93.871745, 75.097396, 18.774349 Adding box at: x=1 y=2 z=6 Center of solvent box is: 93.871745, 75.097396, 0.000000 Adding box at: x=1 y=2 z=7 Center of solvent box is: 93.871745, 75.097396, -18.774349 Adding box at: x=1 y=2 z=8 Center of solvent box is: 93.871745, 75.097396, -37.548698 Adding box at: x=1 y=2 z=9 Center of solvent box is: 93.871745, 75.097396, -56.323047 Adding box at: x=1 y=2 z=10 Center of solvent box is: 93.871745, 75.097396, -75.097396 Adding box at: x=1 y=2 z=11 Center of solvent box is: 93.871745, 75.097396, -93.871745 Adding box at: x=1 y=2 z=12 Center of solvent box is: 93.871745, 75.097396, -112.646094 Adding box at: x=1 y=3 z=0 Center of solvent box is: 93.871745, 56.323047, 112.646094 Adding box at: x=1 y=3 z=1 Center of solvent box is: 93.871745, 56.323047, 93.871745 Adding box at: x=1 y=3 z=2 Center of solvent box is: 93.871745, 56.323047, 75.097396 Adding box at: x=1 y=3 z=3 Center of solvent box is: 93.871745, 56.323047, 56.323047 Adding box at: x=1 y=3 z=4 Center of solvent box is: 93.871745, 56.323047, 37.548698 Adding box at: x=1 y=3 z=5 Center of solvent box is: 93.871745, 56.323047, 18.774349 Adding box at: x=1 y=3 z=6 Center of solvent box is: 93.871745, 56.323047, 0.000000 Adding box at: x=1 y=3 z=7 Center of solvent box is: 93.871745, 56.323047, -18.774349 Adding box at: x=1 y=3 z=8 Center of solvent box is: 93.871745, 56.323047, -37.548698 Adding box at: x=1 y=3 z=9 Center of solvent box is: 93.871745, 56.323047, -56.323047 Adding box at: x=1 y=3 z=10 Center of solvent box is: 93.871745, 56.323047, -75.097396 Adding box at: x=1 y=3 z=11 Center of solvent box is: 93.871745, 56.323047, -93.871745 Adding box at: x=1 y=3 z=12 Center of solvent box is: 93.871745, 56.323047, -112.646094 Adding box at: x=1 y=4 z=0 Center of solvent box is: 93.871745, 37.548698, 112.646094 Adding box at: x=1 y=4 z=1 Center of solvent box is: 93.871745, 37.548698, 93.871745 Adding box at: x=1 y=4 z=2 Center of solvent box is: 93.871745, 37.548698, 75.097396 Adding box at: x=1 y=4 z=3 Center of solvent box is: 93.871745, 37.548698, 56.323047 Adding box at: x=1 y=4 z=4 Center of solvent box is: 93.871745, 37.548698, 37.548698 Adding box at: x=1 y=4 z=5 Center of solvent box is: 93.871745, 37.548698, 18.774349 Adding box at: x=1 y=4 z=6 Center of solvent box is: 93.871745, 37.548698, 0.000000 Adding box at: x=1 y=4 z=7 Center of solvent box is: 93.871745, 37.548698, -18.774349 Adding box at: x=1 y=4 z=8 Center of solvent box is: 93.871745, 37.548698, -37.548698 Adding box at: x=1 y=4 z=9 Center of solvent box is: 93.871745, 37.548698, -56.323047 Adding box at: x=1 y=4 z=10 Center of solvent box is: 93.871745, 37.548698, -75.097396 Adding box at: x=1 y=4 z=11 Center of solvent box is: 93.871745, 37.548698, -93.871745 Adding box at: x=1 y=4 z=12 Center of solvent box is: 93.871745, 37.548698, -112.646094 Adding box at: x=1 y=5 z=0 Center of solvent box is: 93.871745, 18.774349, 112.646094 Adding box at: x=1 y=5 z=1 Center of solvent box is: 93.871745, 18.774349, 93.871745 Adding box at: x=1 y=5 z=2 Center of solvent box is: 93.871745, 18.774349, 75.097396 Adding box at: x=1 y=5 z=3 Center of solvent box is: 93.871745, 18.774349, 56.323047 Adding box at: x=1 y=5 z=4 Center of solvent box is: 93.871745, 18.774349, 37.548698 Adding box at: x=1 y=5 z=5 Center of solvent box is: 93.871745, 18.774349, 18.774349 Adding box at: x=1 y=5 z=6 Center of solvent box is: 93.871745, 18.774349, 0.000000 Adding box at: x=1 y=5 z=7 Center of solvent box is: 93.871745, 18.774349, -18.774349 Adding box at: x=1 y=5 z=8 Center of solvent box is: 93.871745, 18.774349, -37.548698 Adding box at: x=1 y=5 z=9 Center of solvent box is: 93.871745, 18.774349, -56.323047 Adding box at: x=1 y=5 z=10 Center of solvent box is: 93.871745, 18.774349, -75.097396 Adding box at: x=1 y=5 z=11 Center of solvent box is: 93.871745, 18.774349, -93.871745 Adding box at: x=1 y=5 z=12 Center of solvent box is: 93.871745, 18.774349, -112.646094 Adding box at: x=1 y=6 z=0 Center of solvent box is: 93.871745, 0.000000, 112.646094 Adding box at: x=1 y=6 z=1 Center of solvent box is: 93.871745, 0.000000, 93.871745 Adding box at: x=1 y=6 z=2 Center of solvent box is: 93.871745, 0.000000, 75.097396 Adding box at: x=1 y=6 z=3 Center of solvent box is: 93.871745, 0.000000, 56.323047 Adding box at: x=1 y=6 z=4 Center of solvent box is: 93.871745, 0.000000, 37.548698 Adding box at: x=1 y=6 z=5 Center of solvent box is: 93.871745, 0.000000, 18.774349 Adding box at: x=1 y=6 z=6 Center of solvent box is: 93.871745, 0.000000, 0.000000 Adding box at: x=1 y=6 z=7 Center of solvent box is: 93.871745, 0.000000, -18.774349 Adding box at: x=1 y=6 z=8 Center of solvent box is: 93.871745, 0.000000, -37.548698 Adding box at: x=1 y=6 z=9 Center of solvent box is: 93.871745, 0.000000, -56.323047 Adding box at: x=1 y=6 z=10 Center of solvent box is: 93.871745, 0.000000, -75.097396 Adding box at: x=1 y=6 z=11 Center of solvent box is: 93.871745, 0.000000, -93.871745 Adding box at: x=1 y=6 z=12 Center of solvent box is: 93.871745, 0.000000, -112.646094 Adding box at: x=1 y=7 z=0 Center of solvent box is: 93.871745, -18.774349, 112.646094 Adding box at: x=1 y=7 z=1 Center of solvent box is: 93.871745, -18.774349, 93.871745 Adding box at: x=1 y=7 z=2 Center of solvent box is: 93.871745, -18.774349, 75.097396 Adding box at: x=1 y=7 z=3 Center of solvent box is: 93.871745, -18.774349, 56.323047 Adding box at: x=1 y=7 z=4 Center of solvent box is: 93.871745, -18.774349, 37.548698 Adding box at: x=1 y=7 z=5 Center of solvent box is: 93.871745, -18.774349, 18.774349 Adding box at: x=1 y=7 z=6 Center of solvent box is: 93.871745, -18.774349, 0.000000 Adding box at: x=1 y=7 z=7 Center of solvent box is: 93.871745, -18.774349, -18.774349 Adding box at: x=1 y=7 z=8 Center of solvent box is: 93.871745, -18.774349, -37.548698 Adding box at: x=1 y=7 z=9 Center of solvent box is: 93.871745, -18.774349, -56.323047 Adding box at: x=1 y=7 z=10 Center of solvent box is: 93.871745, -18.774349, -75.097396 Adding box at: x=1 y=7 z=11 Center of solvent box is: 93.871745, -18.774349, -93.871745 Adding box at: x=1 y=7 z=12 Center of solvent box is: 93.871745, -18.774349, -112.646094 Adding box at: x=1 y=8 z=0 Center of solvent box is: 93.871745, -37.548698, 112.646094 Adding box at: x=1 y=8 z=1 Center of solvent box is: 93.871745, -37.548698, 93.871745 Adding box at: x=1 y=8 z=2 Center of solvent box is: 93.871745, -37.548698, 75.097396 Adding box at: x=1 y=8 z=3 Center of solvent box is: 93.871745, -37.548698, 56.323047 Adding box at: x=1 y=8 z=4 Center of solvent box is: 93.871745, -37.548698, 37.548698 Adding box at: x=1 y=8 z=5 Center of solvent box is: 93.871745, -37.548698, 18.774349 Adding box at: x=1 y=8 z=6 Center of solvent box is: 93.871745, -37.548698, 0.000000 Adding box at: x=1 y=8 z=7 Center of solvent box is: 93.871745, -37.548698, -18.774349 Adding box at: x=1 y=8 z=8 Center of solvent box is: 93.871745, -37.548698, -37.548698 Adding box at: x=1 y=8 z=9 Center of solvent box is: 93.871745, -37.548698, -56.323047 Adding box at: x=1 y=8 z=10 Center of solvent box is: 93.871745, -37.548698, -75.097396 Adding box at: x=1 y=8 z=11 Center of solvent box is: 93.871745, -37.548698, -93.871745 Adding box at: x=1 y=8 z=12 Center of solvent box is: 93.871745, -37.548698, -112.646094 Adding box at: x=1 y=9 z=0 Center of solvent box is: 93.871745, -56.323047, 112.646094 Adding box at: x=1 y=9 z=1 Center of solvent box is: 93.871745, -56.323047, 93.871745 Adding box at: x=1 y=9 z=2 Center of solvent box is: 93.871745, -56.323047, 75.097396 Adding box at: x=1 y=9 z=3 Center of solvent box is: 93.871745, -56.323047, 56.323047 Adding box at: x=1 y=9 z=4 Center of solvent box is: 93.871745, -56.323047, 37.548698 Adding box at: x=1 y=9 z=5 Center of solvent box is: 93.871745, -56.323047, 18.774349 Adding box at: x=1 y=9 z=6 Center of solvent box is: 93.871745, -56.323047, 0.000000 Adding box at: x=1 y=9 z=7 Center of solvent box is: 93.871745, -56.323047, -18.774349 Adding box at: x=1 y=9 z=8 Center of solvent box is: 93.871745, -56.323047, -37.548698 Adding box at: x=1 y=9 z=9 Center of solvent box is: 93.871745, -56.323047, -56.323047 Adding box at: x=1 y=9 z=10 Center of solvent box is: 93.871745, -56.323047, -75.097396 Adding box at: x=1 y=9 z=11 Center of solvent box is: 93.871745, -56.323047, -93.871745 Adding box at: x=1 y=9 z=12 Center of solvent box is: 93.871745, -56.323047, -112.646094 Adding box at: x=1 y=10 z=0 Center of solvent box is: 93.871745, -75.097396, 112.646094 Adding box at: x=1 y=10 z=1 Center of solvent box is: 93.871745, -75.097396, 93.871745 Adding box at: x=1 y=10 z=2 Center of solvent box is: 93.871745, -75.097396, 75.097396 Adding box at: x=1 y=10 z=3 Center of solvent box is: 93.871745, -75.097396, 56.323047 Adding box at: x=1 y=10 z=4 Center of solvent box is: 93.871745, -75.097396, 37.548698 Adding box at: x=1 y=10 z=5 Center of solvent box is: 93.871745, -75.097396, 18.774349 Adding box at: x=1 y=10 z=6 Center of solvent box is: 93.871745, -75.097396, 0.000000 Adding box at: x=1 y=10 z=7 Center of solvent box is: 93.871745, -75.097396, -18.774349 Adding box at: x=1 y=10 z=8 Center of solvent box is: 93.871745, -75.097396, -37.548698 Adding box at: x=1 y=10 z=9 Center of solvent box is: 93.871745, -75.097396, -56.323047 Adding box at: x=1 y=10 z=10 Center of solvent box is: 93.871745, -75.097396, -75.097396 Adding box at: x=1 y=10 z=11 Center of solvent box is: 93.871745, -75.097396, -93.871745 Adding box at: x=1 y=10 z=12 Center of solvent box is: 93.871745, -75.097396, -112.646094 Adding box at: x=1 y=11 z=0 Center of solvent box is: 93.871745, -93.871745, 112.646094 Adding box at: x=1 y=11 z=1 Center of solvent box is: 93.871745, -93.871745, 93.871745 Adding box at: x=1 y=11 z=2 Center of solvent box is: 93.871745, -93.871745, 75.097396 Adding box at: x=1 y=11 z=3 Center of solvent box is: 93.871745, -93.871745, 56.323047 Adding box at: x=1 y=11 z=4 Center of solvent box is: 93.871745, -93.871745, 37.548698 Adding box at: x=1 y=11 z=5 Center of solvent box is: 93.871745, -93.871745, 18.774349 Adding box at: x=1 y=11 z=6 Center of solvent box is: 93.871745, -93.871745, 0.000000 Adding box at: x=1 y=11 z=7 Center of solvent box is: 93.871745, -93.871745, -18.774349 Adding box at: x=1 y=11 z=8 Center of solvent box is: 93.871745, -93.871745, -37.548698 Adding box at: x=1 y=11 z=9 Center of solvent box is: 93.871745, -93.871745, -56.323047 Adding box at: x=1 y=11 z=10 Center of solvent box is: 93.871745, -93.871745, -75.097396 Adding box at: x=1 y=11 z=11 Center of solvent box is: 93.871745, -93.871745, -93.871745 Adding box at: x=1 y=11 z=12 Center of solvent box is: 93.871745, -93.871745, -112.646094 Adding box at: x=1 y=12 z=0 Center of solvent box is: 93.871745, -112.646094, 112.646094 Adding box at: x=1 y=12 z=1 Center of solvent box is: 93.871745, -112.646094, 93.871745 Adding box at: x=1 y=12 z=2 Center of solvent box is: 93.871745, -112.646094, 75.097396 Adding box at: x=1 y=12 z=3 Center of solvent box is: 93.871745, -112.646094, 56.323047 Adding box at: x=1 y=12 z=4 Center of solvent box is: 93.871745, -112.646094, 37.548698 Adding box at: x=1 y=12 z=5 Center of solvent box is: 93.871745, -112.646094, 18.774349 Adding box at: x=1 y=12 z=6 Center of solvent box is: 93.871745, -112.646094, 0.000000 Adding box at: x=1 y=12 z=7 Center of solvent box is: 93.871745, -112.646094, -18.774349 Adding box at: x=1 y=12 z=8 Center of solvent box is: 93.871745, -112.646094, -37.548698 Adding box at: x=1 y=12 z=9 Center of solvent box is: 93.871745, -112.646094, -56.323047 Adding box at: x=1 y=12 z=10 Center of solvent box is: 93.871745, -112.646094, -75.097396 Adding box at: x=1 y=12 z=11 Center of solvent box is: 93.871745, -112.646094, -93.871745 Adding box at: x=1 y=12 z=12 Center of solvent box is: 93.871745, -112.646094, -112.646094 Adding box at: x=2 y=0 z=0 Center of solvent box is: 75.097396, 112.646094, 112.646094 Adding box at: x=2 y=0 z=1 Center of solvent box is: 75.097396, 112.646094, 93.871745 Adding box at: x=2 y=0 z=2 Center of solvent box is: 75.097396, 112.646094, 75.097396 Adding box at: x=2 y=0 z=3 Center of solvent box is: 75.097396, 112.646094, 56.323047 Adding box at: x=2 y=0 z=4 Center of solvent box is: 75.097396, 112.646094, 37.548698 Adding box at: x=2 y=0 z=5 Center of solvent box is: 75.097396, 112.646094, 18.774349 Adding box at: x=2 y=0 z=6 Center of solvent box is: 75.097396, 112.646094, 0.000000 Adding box at: x=2 y=0 z=7 Center of solvent box is: 75.097396, 112.646094, -18.774349 Adding box at: x=2 y=0 z=8 Center of solvent box is: 75.097396, 112.646094, -37.548698 Adding box at: x=2 y=0 z=9 Center of solvent box is: 75.097396, 112.646094, -56.323047 Adding box at: x=2 y=0 z=10 Center of solvent box is: 75.097396, 112.646094, -75.097396 Adding box at: x=2 y=0 z=11 Center of solvent box is: 75.097396, 112.646094, -93.871745 Adding box at: x=2 y=0 z=12 Center of solvent box is: 75.097396, 112.646094, -112.646094 Adding box at: x=2 y=1 z=0 Center of solvent box is: 75.097396, 93.871745, 112.646094 Adding box at: x=2 y=1 z=1 Center of solvent box is: 75.097396, 93.871745, 93.871745 Adding box at: x=2 y=1 z=2 Center of solvent box is: 75.097396, 93.871745, 75.097396 Adding box at: x=2 y=1 z=3 Center of solvent box is: 75.097396, 93.871745, 56.323047 Adding box at: x=2 y=1 z=4 Center of solvent box is: 75.097396, 93.871745, 37.548698 Adding box at: x=2 y=1 z=5 Center of solvent box is: 75.097396, 93.871745, 18.774349 Adding box at: x=2 y=1 z=6 Center of solvent box is: 75.097396, 93.871745, 0.000000 Adding box at: x=2 y=1 z=7 Center of solvent box is: 75.097396, 93.871745, -18.774349 Adding box at: x=2 y=1 z=8 Center of solvent box is: 75.097396, 93.871745, -37.548698 Adding box at: x=2 y=1 z=9 Center of solvent box is: 75.097396, 93.871745, -56.323047 Adding box at: x=2 y=1 z=10 Center of solvent box is: 75.097396, 93.871745, -75.097396 Adding box at: x=2 y=1 z=11 Center of solvent box is: 75.097396, 93.871745, -93.871745 Adding box at: x=2 y=1 z=12 Center of solvent box is: 75.097396, 93.871745, -112.646094 Adding box at: x=2 y=2 z=0 Center of solvent box is: 75.097396, 75.097396, 112.646094 Adding box at: x=2 y=2 z=1 Center of solvent box is: 75.097396, 75.097396, 93.871745 Adding box at: x=2 y=2 z=2 Center of solvent box is: 75.097396, 75.097396, 75.097396 Adding box at: x=2 y=2 z=3 Center of solvent box is: 75.097396, 75.097396, 56.323047 Adding box at: x=2 y=2 z=4 Center of solvent box is: 75.097396, 75.097396, 37.548698 Adding box at: x=2 y=2 z=5 Center of solvent box is: 75.097396, 75.097396, 18.774349 Adding box at: x=2 y=2 z=6 Center of solvent box is: 75.097396, 75.097396, 0.000000 Adding box at: x=2 y=2 z=7 Center of solvent box is: 75.097396, 75.097396, -18.774349 Adding box at: x=2 y=2 z=8 Center of solvent box is: 75.097396, 75.097396, -37.548698 Adding box at: x=2 y=2 z=9 Center of solvent box is: 75.097396, 75.097396, -56.323047 Adding box at: x=2 y=2 z=10 Center of solvent box is: 75.097396, 75.097396, -75.097396 Adding box at: x=2 y=2 z=11 Center of solvent box is: 75.097396, 75.097396, -93.871745 Adding box at: x=2 y=2 z=12 Center of solvent box is: 75.097396, 75.097396, -112.646094 Adding box at: x=2 y=3 z=0 Center of solvent box is: 75.097396, 56.323047, 112.646094 Adding box at: x=2 y=3 z=1 Center of solvent box is: 75.097396, 56.323047, 93.871745 Adding box at: x=2 y=3 z=2 Center of solvent box is: 75.097396, 56.323047, 75.097396 Adding box at: x=2 y=3 z=3 Center of solvent box is: 75.097396, 56.323047, 56.323047 Adding box at: x=2 y=3 z=4 Center of solvent box is: 75.097396, 56.323047, 37.548698 Adding box at: x=2 y=3 z=5 Center of solvent box is: 75.097396, 56.323047, 18.774349 Adding box at: x=2 y=3 z=6 Center of solvent box is: 75.097396, 56.323047, 0.000000 Adding box at: x=2 y=3 z=7 Center of solvent box is: 75.097396, 56.323047, -18.774349 Adding box at: x=2 y=3 z=8 Center of solvent box is: 75.097396, 56.323047, -37.548698 Adding box at: x=2 y=3 z=9 Center of solvent box is: 75.097396, 56.323047, -56.323047 Adding box at: x=2 y=3 z=10 Center of solvent box is: 75.097396, 56.323047, -75.097396 Adding box at: x=2 y=3 z=11 Center of solvent box is: 75.097396, 56.323047, -93.871745 Adding box at: x=2 y=3 z=12 Center of solvent box is: 75.097396, 56.323047, -112.646094 Adding box at: x=2 y=4 z=0 Center of solvent box is: 75.097396, 37.548698, 112.646094 Adding box at: x=2 y=4 z=1 Center of solvent box is: 75.097396, 37.548698, 93.871745 Adding box at: x=2 y=4 z=2 Center of solvent box is: 75.097396, 37.548698, 75.097396 Adding box at: x=2 y=4 z=3 Center of solvent box is: 75.097396, 37.548698, 56.323047 Adding box at: x=2 y=4 z=4 Center of solvent box is: 75.097396, 37.548698, 37.548698 Adding box at: x=2 y=4 z=5 Center of solvent box is: 75.097396, 37.548698, 18.774349 Adding box at: x=2 y=4 z=6 Center of solvent box is: 75.097396, 37.548698, 0.000000 Adding box at: x=2 y=4 z=7 Center of solvent box is: 75.097396, 37.548698, -18.774349 Adding box at: x=2 y=4 z=8 Center of solvent box is: 75.097396, 37.548698, -37.548698 Adding box at: x=2 y=4 z=9 Center of solvent box is: 75.097396, 37.548698, -56.323047 Adding box at: x=2 y=4 z=10 Center of solvent box is: 75.097396, 37.548698, -75.097396 Adding box at: x=2 y=4 z=11 Center of solvent box is: 75.097396, 37.548698, -93.871745 Adding box at: x=2 y=4 z=12 Center of solvent box is: 75.097396, 37.548698, -112.646094 Adding box at: x=2 y=5 z=0 Center of solvent box is: 75.097396, 18.774349, 112.646094 Adding box at: x=2 y=5 z=1 Center of solvent box is: 75.097396, 18.774349, 93.871745 Adding box at: x=2 y=5 z=2 Center of solvent box is: 75.097396, 18.774349, 75.097396 Adding box at: x=2 y=5 z=3 Center of solvent box is: 75.097396, 18.774349, 56.323047 Adding box at: x=2 y=5 z=4 Center of solvent box is: 75.097396, 18.774349, 37.548698 Adding box at: x=2 y=5 z=5 Center of solvent box is: 75.097396, 18.774349, 18.774349 Adding box at: x=2 y=5 z=6 Center of solvent box is: 75.097396, 18.774349, 0.000000 Adding box at: x=2 y=5 z=7 Center of solvent box is: 75.097396, 18.774349, -18.774349 Adding box at: x=2 y=5 z=8 Center of solvent box is: 75.097396, 18.774349, -37.548698 Adding box at: x=2 y=5 z=9 Center of solvent box is: 75.097396, 18.774349, -56.323047 Adding box at: x=2 y=5 z=10 Center of solvent box is: 75.097396, 18.774349, -75.097396 Adding box at: x=2 y=5 z=11 Center of solvent box is: 75.097396, 18.774349, -93.871745 Adding box at: x=2 y=5 z=12 Center of solvent box is: 75.097396, 18.774349, -112.646094 Adding box at: x=2 y=6 z=0 Center of solvent box is: 75.097396, 0.000000, 112.646094 Adding box at: x=2 y=6 z=1 Center of solvent box is: 75.097396, 0.000000, 93.871745 Adding box at: x=2 y=6 z=2 Center of solvent box is: 75.097396, 0.000000, 75.097396 Adding box at: x=2 y=6 z=3 Center of solvent box is: 75.097396, 0.000000, 56.323047 Adding box at: x=2 y=6 z=4 Center of solvent box is: 75.097396, 0.000000, 37.548698 Adding box at: x=2 y=6 z=5 Center of solvent box is: 75.097396, 0.000000, 18.774349 Adding box at: x=2 y=6 z=6 Center of solvent box is: 75.097396, 0.000000, 0.000000 Adding box at: x=2 y=6 z=7 Center of solvent box is: 75.097396, 0.000000, -18.774349 Adding box at: x=2 y=6 z=8 Center of solvent box is: 75.097396, 0.000000, -37.548698 Adding box at: x=2 y=6 z=9 Center of solvent box is: 75.097396, 0.000000, -56.323047 Adding box at: x=2 y=6 z=10 Center of solvent box is: 75.097396, 0.000000, -75.097396 Adding box at: x=2 y=6 z=11 Center of solvent box is: 75.097396, 0.000000, -93.871745 Adding box at: x=2 y=6 z=12 Center of solvent box is: 75.097396, 0.000000, -112.646094 Adding box at: x=2 y=7 z=0 Center of solvent box is: 75.097396, -18.774349, 112.646094 Adding box at: x=2 y=7 z=1 Center of solvent box is: 75.097396, -18.774349, 93.871745 Adding box at: x=2 y=7 z=2 Center of solvent box is: 75.097396, -18.774349, 75.097396 Adding box at: x=2 y=7 z=3 Center of solvent box is: 75.097396, -18.774349, 56.323047 Adding box at: x=2 y=7 z=4 Center of solvent box is: 75.097396, -18.774349, 37.548698 Adding box at: x=2 y=7 z=5 Center of solvent box is: 75.097396, -18.774349, 18.774349 Adding box at: x=2 y=7 z=6 Center of solvent box is: 75.097396, -18.774349, 0.000000 Adding box at: x=2 y=7 z=7 Center of solvent box is: 75.097396, -18.774349, -18.774349 Adding box at: x=2 y=7 z=8 Center of solvent box is: 75.097396, -18.774349, -37.548698 Adding box at: x=2 y=7 z=9 Center of solvent box is: 75.097396, -18.774349, -56.323047 Adding box at: x=2 y=7 z=10 Center of solvent box is: 75.097396, -18.774349, -75.097396 Adding box at: x=2 y=7 z=11 Center of solvent box is: 75.097396, -18.774349, -93.871745 Adding box at: x=2 y=7 z=12 Center of solvent box is: 75.097396, -18.774349, -112.646094 Adding box at: x=2 y=8 z=0 Center of solvent box is: 75.097396, -37.548698, 112.646094 Adding box at: x=2 y=8 z=1 Center of solvent box is: 75.097396, -37.548698, 93.871745 Adding box at: x=2 y=8 z=2 Center of solvent box is: 75.097396, -37.548698, 75.097396 Adding box at: x=2 y=8 z=3 Center of solvent box is: 75.097396, -37.548698, 56.323047 Adding box at: x=2 y=8 z=4 Center of solvent box is: 75.097396, -37.548698, 37.548698 Adding box at: x=2 y=8 z=5 Center of solvent box is: 75.097396, -37.548698, 18.774349 Adding box at: x=2 y=8 z=6 Center of solvent box is: 75.097396, -37.548698, 0.000000 Adding box at: x=2 y=8 z=7 Center of solvent box is: 75.097396, -37.548698, -18.774349 Adding box at: x=2 y=8 z=8 Center of solvent box is: 75.097396, -37.548698, -37.548698 Adding box at: x=2 y=8 z=9 Center of solvent box is: 75.097396, -37.548698, -56.323047 Adding box at: x=2 y=8 z=10 Center of solvent box is: 75.097396, -37.548698, -75.097396 Adding box at: x=2 y=8 z=11 Center of solvent box is: 75.097396, -37.548698, -93.871745 Adding box at: x=2 y=8 z=12 Center of solvent box is: 75.097396, -37.548698, -112.646094 Adding box at: x=2 y=9 z=0 Center of solvent box is: 75.097396, -56.323047, 112.646094 Adding box at: x=2 y=9 z=1 Center of solvent box is: 75.097396, -56.323047, 93.871745 Adding box at: x=2 y=9 z=2 Center of solvent box is: 75.097396, -56.323047, 75.097396 Adding box at: x=2 y=9 z=3 Center of solvent box is: 75.097396, -56.323047, 56.323047 Adding box at: x=2 y=9 z=4 Center of solvent box is: 75.097396, -56.323047, 37.548698 Adding box at: x=2 y=9 z=5 Center of solvent box is: 75.097396, -56.323047, 18.774349 Adding box at: x=2 y=9 z=6 Center of solvent box is: 75.097396, -56.323047, 0.000000 Adding box at: x=2 y=9 z=7 Center of solvent box is: 75.097396, -56.323047, -18.774349 Adding box at: x=2 y=9 z=8 Center of solvent box is: 75.097396, -56.323047, -37.548698 Adding box at: x=2 y=9 z=9 Center of solvent box is: 75.097396, -56.323047, -56.323047 Adding box at: x=2 y=9 z=10 Center of solvent box is: 75.097396, -56.323047, -75.097396 Adding box at: x=2 y=9 z=11 Center of solvent box is: 75.097396, -56.323047, -93.871745 Adding box at: x=2 y=9 z=12 Center of solvent box is: 75.097396, -56.323047, -112.646094 Adding box at: x=2 y=10 z=0 Center of solvent box is: 75.097396, -75.097396, 112.646094 Adding box at: x=2 y=10 z=1 Center of solvent box is: 75.097396, -75.097396, 93.871745 Adding box at: x=2 y=10 z=2 Center of solvent box is: 75.097396, -75.097396, 75.097396 Adding box at: x=2 y=10 z=3 Center of solvent box is: 75.097396, -75.097396, 56.323047 Adding box at: x=2 y=10 z=4 Center of solvent box is: 75.097396, -75.097396, 37.548698 Adding box at: x=2 y=10 z=5 Center of solvent box is: 75.097396, -75.097396, 18.774349 Adding box at: x=2 y=10 z=6 Center of solvent box is: 75.097396, -75.097396, 0.000000 Adding box at: x=2 y=10 z=7 Center of solvent box is: 75.097396, -75.097396, -18.774349 Adding box at: x=2 y=10 z=8 Center of solvent box is: 75.097396, -75.097396, -37.548698 Adding box at: x=2 y=10 z=9 Center of solvent box is: 75.097396, -75.097396, -56.323047 Adding box at: x=2 y=10 z=10 Center of solvent box is: 75.097396, -75.097396, -75.097396 Adding box at: x=2 y=10 z=11 Center of solvent box is: 75.097396, -75.097396, -93.871745 Adding box at: x=2 y=10 z=12 Center of solvent box is: 75.097396, -75.097396, -112.646094 Adding box at: x=2 y=11 z=0 Center of solvent box is: 75.097396, -93.871745, 112.646094 Adding box at: x=2 y=11 z=1 Center of solvent box is: 75.097396, -93.871745, 93.871745 Adding box at: x=2 y=11 z=2 Center of solvent box is: 75.097396, -93.871745, 75.097396 Adding box at: x=2 y=11 z=3 Center of solvent box is: 75.097396, -93.871745, 56.323047 Adding box at: x=2 y=11 z=4 Center of solvent box is: 75.097396, -93.871745, 37.548698 Adding box at: x=2 y=11 z=5 Center of solvent box is: 75.097396, -93.871745, 18.774349 Adding box at: x=2 y=11 z=6 Center of solvent box is: 75.097396, -93.871745, 0.000000 Adding box at: x=2 y=11 z=7 Center of solvent box is: 75.097396, -93.871745, -18.774349 Adding box at: x=2 y=11 z=8 Center of solvent box is: 75.097396, -93.871745, -37.548698 Adding box at: x=2 y=11 z=9 Center of solvent box is: 75.097396, -93.871745, -56.323047 Adding box at: x=2 y=11 z=10 Center of solvent box is: 75.097396, -93.871745, -75.097396 Adding box at: x=2 y=11 z=11 Center of solvent box is: 75.097396, -93.871745, -93.871745 Adding box at: x=2 y=11 z=12 Center of solvent box is: 75.097396, -93.871745, -112.646094 Adding box at: x=2 y=12 z=0 Center of solvent box is: 75.097396, -112.646094, 112.646094 Adding box at: x=2 y=12 z=1 Center of solvent box is: 75.097396, -112.646094, 93.871745 Adding box at: x=2 y=12 z=2 Center of solvent box is: 75.097396, -112.646094, 75.097396 Adding box at: x=2 y=12 z=3 Center of solvent box is: 75.097396, -112.646094, 56.323047 Adding box at: x=2 y=12 z=4 Center of solvent box is: 75.097396, -112.646094, 37.548698 Adding box at: x=2 y=12 z=5 Center of solvent box is: 75.097396, -112.646094, 18.774349 Adding box at: x=2 y=12 z=6 Center of solvent box is: 75.097396, -112.646094, 0.000000 Adding box at: x=2 y=12 z=7 Center of solvent box is: 75.097396, -112.646094, -18.774349 Adding box at: x=2 y=12 z=8 Center of solvent box is: 75.097396, -112.646094, -37.548698 Adding box at: x=2 y=12 z=9 Center of solvent box is: 75.097396, -112.646094, -56.323047 Adding box at: x=2 y=12 z=10 Center of solvent box is: 75.097396, -112.646094, -75.097396 Adding box at: x=2 y=12 z=11 Center of solvent box is: 75.097396, -112.646094, -93.871745 Adding box at: x=2 y=12 z=12 Center of solvent box is: 75.097396, -112.646094, -112.646094 Adding box at: x=3 y=0 z=0 Center of solvent box is: 56.323047, 112.646094, 112.646094 Adding box at: x=3 y=0 z=1 Center of solvent box is: 56.323047, 112.646094, 93.871745 Adding box at: x=3 y=0 z=2 Center of solvent box is: 56.323047, 112.646094, 75.097396 Adding box at: x=3 y=0 z=3 Center of solvent box is: 56.323047, 112.646094, 56.323047 Adding box at: x=3 y=0 z=4 Center of solvent box is: 56.323047, 112.646094, 37.548698 Adding box at: x=3 y=0 z=5 Center of solvent box is: 56.323047, 112.646094, 18.774349 Adding box at: x=3 y=0 z=6 Center of solvent box is: 56.323047, 112.646094, 0.000000 Adding box at: x=3 y=0 z=7 Center of solvent box is: 56.323047, 112.646094, -18.774349 Adding box at: x=3 y=0 z=8 Center of solvent box is: 56.323047, 112.646094, -37.548698 Adding box at: x=3 y=0 z=9 Center of solvent box is: 56.323047, 112.646094, -56.323047 Adding box at: x=3 y=0 z=10 Center of solvent box is: 56.323047, 112.646094, -75.097396 Adding box at: x=3 y=0 z=11 Center of solvent box is: 56.323047, 112.646094, -93.871745 Adding box at: x=3 y=0 z=12 Center of solvent box is: 56.323047, 112.646094, -112.646094 Adding box at: x=3 y=1 z=0 Center of solvent box is: 56.323047, 93.871745, 112.646094 Adding box at: x=3 y=1 z=1 Center of solvent box is: 56.323047, 93.871745, 93.871745 Adding box at: x=3 y=1 z=2 Center of solvent box is: 56.323047, 93.871745, 75.097396 Adding box at: x=3 y=1 z=3 Center of solvent box is: 56.323047, 93.871745, 56.323047 Adding box at: x=3 y=1 z=4 Center of solvent box is: 56.323047, 93.871745, 37.548698 Adding box at: x=3 y=1 z=5 Center of solvent box is: 56.323047, 93.871745, 18.774349 Adding box at: x=3 y=1 z=6 Center of solvent box is: 56.323047, 93.871745, 0.000000 Adding box at: x=3 y=1 z=7 Center of solvent box is: 56.323047, 93.871745, -18.774349 Adding box at: x=3 y=1 z=8 Center of solvent box is: 56.323047, 93.871745, -37.548698 Adding box at: x=3 y=1 z=9 Center of solvent box is: 56.323047, 93.871745, -56.323047 Adding box at: x=3 y=1 z=10 Center of solvent box is: 56.323047, 93.871745, -75.097396 Adding box at: x=3 y=1 z=11 Center of solvent box is: 56.323047, 93.871745, -93.871745 Adding box at: x=3 y=1 z=12 Center of solvent box is: 56.323047, 93.871745, -112.646094 Adding box at: x=3 y=2 z=0 Center of solvent box is: 56.323047, 75.097396, 112.646094 Adding box at: x=3 y=2 z=1 Center of solvent box is: 56.323047, 75.097396, 93.871745 Adding box at: x=3 y=2 z=2 Center of solvent box is: 56.323047, 75.097396, 75.097396 Adding box at: x=3 y=2 z=3 Center of solvent box is: 56.323047, 75.097396, 56.323047 Adding box at: x=3 y=2 z=4 Center of solvent box is: 56.323047, 75.097396, 37.548698 Adding box at: x=3 y=2 z=5 Center of solvent box is: 56.323047, 75.097396, 18.774349 Adding box at: x=3 y=2 z=6 Center of solvent box is: 56.323047, 75.097396, 0.000000 Adding box at: x=3 y=2 z=7 Center of solvent box is: 56.323047, 75.097396, -18.774349 Adding box at: x=3 y=2 z=8 Center of solvent box is: 56.323047, 75.097396, -37.548698 Adding box at: x=3 y=2 z=9 Center of solvent box is: 56.323047, 75.097396, -56.323047 Adding box at: x=3 y=2 z=10 Center of solvent box is: 56.323047, 75.097396, -75.097396 Adding box at: x=3 y=2 z=11 Center of solvent box is: 56.323047, 75.097396, -93.871745 Adding box at: x=3 y=2 z=12 Center of solvent box is: 56.323047, 75.097396, -112.646094 Adding box at: x=3 y=3 z=0 Center of solvent box is: 56.323047, 56.323047, 112.646094 Adding box at: x=3 y=3 z=1 Center of solvent box is: 56.323047, 56.323047, 93.871745 Adding box at: x=3 y=3 z=2 Center of solvent box is: 56.323047, 56.323047, 75.097396 Adding box at: x=3 y=3 z=3 Center of solvent box is: 56.323047, 56.323047, 56.323047 Adding box at: x=3 y=3 z=4 Center of solvent box is: 56.323047, 56.323047, 37.548698 Adding box at: x=3 y=3 z=5 Center of solvent box is: 56.323047, 56.323047, 18.774349 Adding box at: x=3 y=3 z=6 Center of solvent box is: 56.323047, 56.323047, 0.000000 Adding box at: x=3 y=3 z=7 Center of solvent box is: 56.323047, 56.323047, -18.774349 Adding box at: x=3 y=3 z=8 Center of solvent box is: 56.323047, 56.323047, -37.548698 Adding box at: x=3 y=3 z=9 Center of solvent box is: 56.323047, 56.323047, -56.323047 Adding box at: x=3 y=3 z=10 Center of solvent box is: 56.323047, 56.323047, -75.097396 Adding box at: x=3 y=3 z=11 Center of solvent box is: 56.323047, 56.323047, -93.871745 Adding box at: x=3 y=3 z=12 Center of solvent box is: 56.323047, 56.323047, -112.646094 Adding box at: x=3 y=4 z=0 Center of solvent box is: 56.323047, 37.548698, 112.646094 Adding box at: x=3 y=4 z=1 Center of solvent box is: 56.323047, 37.548698, 93.871745 Adding box at: x=3 y=4 z=2 Center of solvent box is: 56.323047, 37.548698, 75.097396 Adding box at: x=3 y=4 z=3 Center of solvent box is: 56.323047, 37.548698, 56.323047 Adding box at: x=3 y=4 z=4 Center of solvent box is: 56.323047, 37.548698, 37.548698 Adding box at: x=3 y=4 z=5 Center of solvent box is: 56.323047, 37.548698, 18.774349 Adding box at: x=3 y=4 z=6 Center of solvent box is: 56.323047, 37.548698, 0.000000 Adding box at: x=3 y=4 z=7 Center of solvent box is: 56.323047, 37.548698, -18.774349 Adding box at: x=3 y=4 z=8 Center of solvent box is: 56.323047, 37.548698, -37.548698 Adding box at: x=3 y=4 z=9 Center of solvent box is: 56.323047, 37.548698, -56.323047 Adding box at: x=3 y=4 z=10 Center of solvent box is: 56.323047, 37.548698, -75.097396 Adding box at: x=3 y=4 z=11 Center of solvent box is: 56.323047, 37.548698, -93.871745 Adding box at: x=3 y=4 z=12 Center of solvent box is: 56.323047, 37.548698, -112.646094 Adding box at: x=3 y=5 z=0 Center of solvent box is: 56.323047, 18.774349, 112.646094 Adding box at: x=3 y=5 z=1 Center of solvent box is: 56.323047, 18.774349, 93.871745 Adding box at: x=3 y=5 z=2 Center of solvent box is: 56.323047, 18.774349, 75.097396 Adding box at: x=3 y=5 z=3 Center of solvent box is: 56.323047, 18.774349, 56.323047 Adding box at: x=3 y=5 z=4 Center of solvent box is: 56.323047, 18.774349, 37.548698 Adding box at: x=3 y=5 z=5 Center of solvent box is: 56.323047, 18.774349, 18.774349 Adding box at: x=3 y=5 z=6 Center of solvent box is: 56.323047, 18.774349, 0.000000 Adding box at: x=3 y=5 z=7 Center of solvent box is: 56.323047, 18.774349, -18.774349 Adding box at: x=3 y=5 z=8 Center of solvent box is: 56.323047, 18.774349, -37.548698 Adding box at: x=3 y=5 z=9 Center of solvent box is: 56.323047, 18.774349, -56.323047 Adding box at: x=3 y=5 z=10 Center of solvent box is: 56.323047, 18.774349, -75.097396 Adding box at: x=3 y=5 z=11 Center of solvent box is: 56.323047, 18.774349, -93.871745 Adding box at: x=3 y=5 z=12 Center of solvent box is: 56.323047, 18.774349, -112.646094 Adding box at: x=3 y=6 z=0 Center of solvent box is: 56.323047, 0.000000, 112.646094 Adding box at: x=3 y=6 z=1 Center of solvent box is: 56.323047, 0.000000, 93.871745 Adding box at: x=3 y=6 z=2 Center of solvent box is: 56.323047, 0.000000, 75.097396 Adding box at: x=3 y=6 z=3 Center of solvent box is: 56.323047, 0.000000, 56.323047 Adding box at: x=3 y=6 z=4 Center of solvent box is: 56.323047, 0.000000, 37.548698 Adding box at: x=3 y=6 z=5 Center of solvent box is: 56.323047, 0.000000, 18.774349 Adding box at: x=3 y=6 z=6 Center of solvent box is: 56.323047, 0.000000, 0.000000 Adding box at: x=3 y=6 z=7 Center of solvent box is: 56.323047, 0.000000, -18.774349 Adding box at: x=3 y=6 z=8 Center of solvent box is: 56.323047, 0.000000, -37.548698 Adding box at: x=3 y=6 z=9 Center of solvent box is: 56.323047, 0.000000, -56.323047 Adding box at: x=3 y=6 z=10 Center of solvent box is: 56.323047, 0.000000, -75.097396 Adding box at: x=3 y=6 z=11 Center of solvent box is: 56.323047, 0.000000, -93.871745 Adding box at: x=3 y=6 z=12 Center of solvent box is: 56.323047, 0.000000, -112.646094 Adding box at: x=3 y=7 z=0 Center of solvent box is: 56.323047, -18.774349, 112.646094 Adding box at: x=3 y=7 z=1 Center of solvent box is: 56.323047, -18.774349, 93.871745 Adding box at: x=3 y=7 z=2 Center of solvent box is: 56.323047, -18.774349, 75.097396 Adding box at: x=3 y=7 z=3 Center of solvent box is: 56.323047, -18.774349, 56.323047 Adding box at: x=3 y=7 z=4 Center of solvent box is: 56.323047, -18.774349, 37.548698 Adding box at: x=3 y=7 z=5 Center of solvent box is: 56.323047, -18.774349, 18.774349 Adding box at: x=3 y=7 z=6 Center of solvent box is: 56.323047, -18.774349, 0.000000 Adding box at: x=3 y=7 z=7 Center of solvent box is: 56.323047, -18.774349, -18.774349 Adding box at: x=3 y=7 z=8 Center of solvent box is: 56.323047, -18.774349, -37.548698 Adding box at: x=3 y=7 z=9 Center of solvent box is: 56.323047, -18.774349, -56.323047 Adding box at: x=3 y=7 z=10 Center of solvent box is: 56.323047, -18.774349, -75.097396 Adding box at: x=3 y=7 z=11 Center of solvent box is: 56.323047, -18.774349, -93.871745 Adding box at: x=3 y=7 z=12 Center of solvent box is: 56.323047, -18.774349, -112.646094 Adding box at: x=3 y=8 z=0 Center of solvent box is: 56.323047, -37.548698, 112.646094 Adding box at: x=3 y=8 z=1 Center of solvent box is: 56.323047, -37.548698, 93.871745 Adding box at: x=3 y=8 z=2 Center of solvent box is: 56.323047, -37.548698, 75.097396 Adding box at: x=3 y=8 z=3 Center of solvent box is: 56.323047, -37.548698, 56.323047 Adding box at: x=3 y=8 z=4 Center of solvent box is: 56.323047, -37.548698, 37.548698 Adding box at: x=3 y=8 z=5 Center of solvent box is: 56.323047, -37.548698, 18.774349 Adding box at: x=3 y=8 z=6 Center of solvent box is: 56.323047, -37.548698, 0.000000 Adding box at: x=3 y=8 z=7 Center of solvent box is: 56.323047, -37.548698, -18.774349 Adding box at: x=3 y=8 z=8 Center of solvent box is: 56.323047, -37.548698, -37.548698 Adding box at: x=3 y=8 z=9 Center of solvent box is: 56.323047, -37.548698, -56.323047 Adding box at: x=3 y=8 z=10 Center of solvent box is: 56.323047, -37.548698, -75.097396 Adding box at: x=3 y=8 z=11 Center of solvent box is: 56.323047, -37.548698, -93.871745 Adding box at: x=3 y=8 z=12 Center of solvent box is: 56.323047, -37.548698, -112.646094 Adding box at: x=3 y=9 z=0 Center of solvent box is: 56.323047, -56.323047, 112.646094 Adding box at: x=3 y=9 z=1 Center of solvent box is: 56.323047, -56.323047, 93.871745 Adding box at: x=3 y=9 z=2 Center of solvent box is: 56.323047, -56.323047, 75.097396 Adding box at: x=3 y=9 z=3 Center of solvent box is: 56.323047, -56.323047, 56.323047 Adding box at: x=3 y=9 z=4 Center of solvent box is: 56.323047, -56.323047, 37.548698 Adding box at: x=3 y=9 z=5 Center of solvent box is: 56.323047, -56.323047, 18.774349 Adding box at: x=3 y=9 z=6 Center of solvent box is: 56.323047, -56.323047, 0.000000 Adding box at: x=3 y=9 z=7 Center of solvent box is: 56.323047, -56.323047, -18.774349 Adding box at: x=3 y=9 z=8 Center of solvent box is: 56.323047, -56.323047, -37.548698 Adding box at: x=3 y=9 z=9 Center of solvent box is: 56.323047, -56.323047, -56.323047 Adding box at: x=3 y=9 z=10 Center of solvent box is: 56.323047, -56.323047, -75.097396 Adding box at: x=3 y=9 z=11 Center of solvent box is: 56.323047, -56.323047, -93.871745 Adding box at: x=3 y=9 z=12 Center of solvent box is: 56.323047, -56.323047, -112.646094 Adding box at: x=3 y=10 z=0 Center of solvent box is: 56.323047, -75.097396, 112.646094 Adding box at: x=3 y=10 z=1 Center of solvent box is: 56.323047, -75.097396, 93.871745 Adding box at: x=3 y=10 z=2 Center of solvent box is: 56.323047, -75.097396, 75.097396 Adding box at: x=3 y=10 z=3 Center of solvent box is: 56.323047, -75.097396, 56.323047 Adding box at: x=3 y=10 z=4 Center of solvent box is: 56.323047, -75.097396, 37.548698 Adding box at: x=3 y=10 z=5 Center of solvent box is: 56.323047, -75.097396, 18.774349 Adding box at: x=3 y=10 z=6 Center of solvent box is: 56.323047, -75.097396, 0.000000 Adding box at: x=3 y=10 z=7 Center of solvent box is: 56.323047, -75.097396, -18.774349 Adding box at: x=3 y=10 z=8 Center of solvent box is: 56.323047, -75.097396, -37.548698 Adding box at: x=3 y=10 z=9 Center of solvent box is: 56.323047, -75.097396, -56.323047 Adding box at: x=3 y=10 z=10 Center of solvent box is: 56.323047, -75.097396, -75.097396 Adding box at: x=3 y=10 z=11 Center of solvent box is: 56.323047, -75.097396, -93.871745 Adding box at: x=3 y=10 z=12 Center of solvent box is: 56.323047, -75.097396, -112.646094 Adding box at: x=3 y=11 z=0 Center of solvent box is: 56.323047, -93.871745, 112.646094 Adding box at: x=3 y=11 z=1 Center of solvent box is: 56.323047, -93.871745, 93.871745 Adding box at: x=3 y=11 z=2 Center of solvent box is: 56.323047, -93.871745, 75.097396 Adding box at: x=3 y=11 z=3 Center of solvent box is: 56.323047, -93.871745, 56.323047 Adding box at: x=3 y=11 z=4 Center of solvent box is: 56.323047, -93.871745, 37.548698 Adding box at: x=3 y=11 z=5 Center of solvent box is: 56.323047, -93.871745, 18.774349 Adding box at: x=3 y=11 z=6 Center of solvent box is: 56.323047, -93.871745, 0.000000 Adding box at: x=3 y=11 z=7 Center of solvent box is: 56.323047, -93.871745, -18.774349 Adding box at: x=3 y=11 z=8 Center of solvent box is: 56.323047, -93.871745, -37.548698 Adding box at: x=3 y=11 z=9 Center of solvent box is: 56.323047, -93.871745, -56.323047 Adding box at: x=3 y=11 z=10 Center of solvent box is: 56.323047, -93.871745, -75.097396 Adding box at: x=3 y=11 z=11 Center of solvent box is: 56.323047, -93.871745, -93.871745 Adding box at: x=3 y=11 z=12 Center of solvent box is: 56.323047, -93.871745, -112.646094 Adding box at: x=3 y=12 z=0 Center of solvent box is: 56.323047, -112.646094, 112.646094 Adding box at: x=3 y=12 z=1 Center of solvent box is: 56.323047, -112.646094, 93.871745 Adding box at: x=3 y=12 z=2 Center of solvent box is: 56.323047, -112.646094, 75.097396 Adding box at: x=3 y=12 z=3 Center of solvent box is: 56.323047, -112.646094, 56.323047 Adding box at: x=3 y=12 z=4 Center of solvent box is: 56.323047, -112.646094, 37.548698 Adding box at: x=3 y=12 z=5 Center of solvent box is: 56.323047, -112.646094, 18.774349 Adding box at: x=3 y=12 z=6 Center of solvent box is: 56.323047, -112.646094, 0.000000 Adding box at: x=3 y=12 z=7 Center of solvent box is: 56.323047, -112.646094, -18.774349 Adding box at: x=3 y=12 z=8 Center of solvent box is: 56.323047, -112.646094, -37.548698 Adding box at: x=3 y=12 z=9 Center of solvent box is: 56.323047, -112.646094, -56.323047 Adding box at: x=3 y=12 z=10 Center of solvent box is: 56.323047, -112.646094, -75.097396 Adding box at: x=3 y=12 z=11 Center of solvent box is: 56.323047, -112.646094, -93.871745 Adding box at: x=3 y=12 z=12 Center of solvent box is: 56.323047, -112.646094, -112.646094 Adding box at: x=4 y=0 z=0 Center of solvent box is: 37.548698, 112.646094, 112.646094 Adding box at: x=4 y=0 z=1 Center of solvent box is: 37.548698, 112.646094, 93.871745 Adding box at: x=4 y=0 z=2 Center of solvent box is: 37.548698, 112.646094, 75.097396 Adding box at: x=4 y=0 z=3 Center of solvent box is: 37.548698, 112.646094, 56.323047 Adding box at: x=4 y=0 z=4 Center of solvent box is: 37.548698, 112.646094, 37.548698 Adding box at: x=4 y=0 z=5 Center of solvent box is: 37.548698, 112.646094, 18.774349 Adding box at: x=4 y=0 z=6 Center of solvent box is: 37.548698, 112.646094, 0.000000 Adding box at: x=4 y=0 z=7 Center of solvent box is: 37.548698, 112.646094, -18.774349 Adding box at: x=4 y=0 z=8 Center of solvent box is: 37.548698, 112.646094, -37.548698 Adding box at: x=4 y=0 z=9 Center of solvent box is: 37.548698, 112.646094, -56.323047 Adding box at: x=4 y=0 z=10 Center of solvent box is: 37.548698, 112.646094, -75.097396 Adding box at: x=4 y=0 z=11 Center of solvent box is: 37.548698, 112.646094, -93.871745 Adding box at: x=4 y=0 z=12 Center of solvent box is: 37.548698, 112.646094, -112.646094 Adding box at: x=4 y=1 z=0 Center of solvent box is: 37.548698, 93.871745, 112.646094 Adding box at: x=4 y=1 z=1 Center of solvent box is: 37.548698, 93.871745, 93.871745 Adding box at: x=4 y=1 z=2 Center of solvent box is: 37.548698, 93.871745, 75.097396 Adding box at: x=4 y=1 z=3 Center of solvent box is: 37.548698, 93.871745, 56.323047 Adding box at: x=4 y=1 z=4 Center of solvent box is: 37.548698, 93.871745, 37.548698 Adding box at: x=4 y=1 z=5 Center of solvent box is: 37.548698, 93.871745, 18.774349 Adding box at: x=4 y=1 z=6 Center of solvent box is: 37.548698, 93.871745, 0.000000 Adding box at: x=4 y=1 z=7 Center of solvent box is: 37.548698, 93.871745, -18.774349 Adding box at: x=4 y=1 z=8 Center of solvent box is: 37.548698, 93.871745, -37.548698 Adding box at: x=4 y=1 z=9 Center of solvent box is: 37.548698, 93.871745, -56.323047 Adding box at: x=4 y=1 z=10 Center of solvent box is: 37.548698, 93.871745, -75.097396 Adding box at: x=4 y=1 z=11 Center of solvent box is: 37.548698, 93.871745, -93.871745 Adding box at: x=4 y=1 z=12 Center of solvent box is: 37.548698, 93.871745, -112.646094 Adding box at: x=4 y=2 z=0 Center of solvent box is: 37.548698, 75.097396, 112.646094 Adding box at: x=4 y=2 z=1 Center of solvent box is: 37.548698, 75.097396, 93.871745 Adding box at: x=4 y=2 z=2 Center of solvent box is: 37.548698, 75.097396, 75.097396 Adding box at: x=4 y=2 z=3 Center of solvent box is: 37.548698, 75.097396, 56.323047 Adding box at: x=4 y=2 z=4 Center of solvent box is: 37.548698, 75.097396, 37.548698 Adding box at: x=4 y=2 z=5 Center of solvent box is: 37.548698, 75.097396, 18.774349 Adding box at: x=4 y=2 z=6 Center of solvent box is: 37.548698, 75.097396, 0.000000 Adding box at: x=4 y=2 z=7 Center of solvent box is: 37.548698, 75.097396, -18.774349 Adding box at: x=4 y=2 z=8 Center of solvent box is: 37.548698, 75.097396, -37.548698 Adding box at: x=4 y=2 z=9 Center of solvent box is: 37.548698, 75.097396, -56.323047 Adding box at: x=4 y=2 z=10 Center of solvent box is: 37.548698, 75.097396, -75.097396 Adding box at: x=4 y=2 z=11 Center of solvent box is: 37.548698, 75.097396, -93.871745 Adding box at: x=4 y=2 z=12 Center of solvent box is: 37.548698, 75.097396, -112.646094 Adding box at: x=4 y=3 z=0 Center of solvent box is: 37.548698, 56.323047, 112.646094 Adding box at: x=4 y=3 z=1 Center of solvent box is: 37.548698, 56.323047, 93.871745 Adding box at: x=4 y=3 z=2 Center of solvent box is: 37.548698, 56.323047, 75.097396 Adding box at: x=4 y=3 z=3 Center of solvent box is: 37.548698, 56.323047, 56.323047 Adding box at: x=4 y=3 z=4 Center of solvent box is: 37.548698, 56.323047, 37.548698 Adding box at: x=4 y=3 z=5 Center of solvent box is: 37.548698, 56.323047, 18.774349 Adding box at: x=4 y=3 z=6 Center of solvent box is: 37.548698, 56.323047, 0.000000 Adding box at: x=4 y=3 z=7 Center of solvent box is: 37.548698, 56.323047, -18.774349 Adding box at: x=4 y=3 z=8 Center of solvent box is: 37.548698, 56.323047, -37.548698 Adding box at: x=4 y=3 z=9 Center of solvent box is: 37.548698, 56.323047, -56.323047 Adding box at: x=4 y=3 z=10 Center of solvent box is: 37.548698, 56.323047, -75.097396 Adding box at: x=4 y=3 z=11 Center of solvent box is: 37.548698, 56.323047, -93.871745 Adding box at: x=4 y=3 z=12 Center of solvent box is: 37.548698, 56.323047, -112.646094 Adding box at: x=4 y=4 z=0 Center of solvent box is: 37.548698, 37.548698, 112.646094 Adding box at: x=4 y=4 z=1 Center of solvent box is: 37.548698, 37.548698, 93.871745 Adding box at: x=4 y=4 z=2 Center of solvent box is: 37.548698, 37.548698, 75.097396 Adding box at: x=4 y=4 z=3 Center of solvent box is: 37.548698, 37.548698, 56.323047 Adding box at: x=4 y=4 z=4 Center of solvent box is: 37.548698, 37.548698, 37.548698 Adding box at: x=4 y=4 z=5 Center of solvent box is: 37.548698, 37.548698, 18.774349 Adding box at: x=4 y=4 z=6 Center of solvent box is: 37.548698, 37.548698, 0.000000 Adding box at: x=4 y=4 z=7 Center of solvent box is: 37.548698, 37.548698, -18.774349 Adding box at: x=4 y=4 z=8 Center of solvent box is: 37.548698, 37.548698, -37.548698 Adding box at: x=4 y=4 z=9 Center of solvent box is: 37.548698, 37.548698, -56.323047 Adding box at: x=4 y=4 z=10 Center of solvent box is: 37.548698, 37.548698, -75.097396 Adding box at: x=4 y=4 z=11 Center of solvent box is: 37.548698, 37.548698, -93.871745 Adding box at: x=4 y=4 z=12 Center of solvent box is: 37.548698, 37.548698, -112.646094 Adding box at: x=4 y=5 z=0 Center of solvent box is: 37.548698, 18.774349, 112.646094 Adding box at: x=4 y=5 z=1 Center of solvent box is: 37.548698, 18.774349, 93.871745 Adding box at: x=4 y=5 z=2 Center of solvent box is: 37.548698, 18.774349, 75.097396 Adding box at: x=4 y=5 z=3 Center of solvent box is: 37.548698, 18.774349, 56.323047 Adding box at: x=4 y=5 z=4 Center of solvent box is: 37.548698, 18.774349, 37.548698 Adding box at: x=4 y=5 z=5 Center of solvent box is: 37.548698, 18.774349, 18.774349 Adding box at: x=4 y=5 z=6 Center of solvent box is: 37.548698, 18.774349, 0.000000 Adding box at: x=4 y=5 z=7 Center of solvent box is: 37.548698, 18.774349, -18.774349 Adding box at: x=4 y=5 z=8 Center of solvent box is: 37.548698, 18.774349, -37.548698 Adding box at: x=4 y=5 z=9 Center of solvent box is: 37.548698, 18.774349, -56.323047 Adding box at: x=4 y=5 z=10 Center of solvent box is: 37.548698, 18.774349, -75.097396 Adding box at: x=4 y=5 z=11 Center of solvent box is: 37.548698, 18.774349, -93.871745 Adding box at: x=4 y=5 z=12 Center of solvent box is: 37.548698, 18.774349, -112.646094 Adding box at: x=4 y=6 z=0 Center of solvent box is: 37.548698, 0.000000, 112.646094 Adding box at: x=4 y=6 z=1 Center of solvent box is: 37.548698, 0.000000, 93.871745 Adding box at: x=4 y=6 z=2 Center of solvent box is: 37.548698, 0.000000, 75.097396 Adding box at: x=4 y=6 z=3 Center of solvent box is: 37.548698, 0.000000, 56.323047 Adding box at: x=4 y=6 z=4 Center of solvent box is: 37.548698, 0.000000, 37.548698 Adding box at: x=4 y=6 z=5 Center of solvent box is: 37.548698, 0.000000, 18.774349 Adding box at: x=4 y=6 z=6 Center of solvent box is: 37.548698, 0.000000, 0.000000 Adding box at: x=4 y=6 z=7 Center of solvent box is: 37.548698, 0.000000, -18.774349 Adding box at: x=4 y=6 z=8 Center of solvent box is: 37.548698, 0.000000, -37.548698 Adding box at: x=4 y=6 z=9 Center of solvent box is: 37.548698, 0.000000, -56.323047 Adding box at: x=4 y=6 z=10 Center of solvent box is: 37.548698, 0.000000, -75.097396 Adding box at: x=4 y=6 z=11 Center of solvent box is: 37.548698, 0.000000, -93.871745 Adding box at: x=4 y=6 z=12 Center of solvent box is: 37.548698, 0.000000, -112.646094 Adding box at: x=4 y=7 z=0 Center of solvent box is: 37.548698, -18.774349, 112.646094 Adding box at: x=4 y=7 z=1 Center of solvent box is: 37.548698, -18.774349, 93.871745 Adding box at: x=4 y=7 z=2 Center of solvent box is: 37.548698, -18.774349, 75.097396 Adding box at: x=4 y=7 z=3 Center of solvent box is: 37.548698, -18.774349, 56.323047 Adding box at: x=4 y=7 z=4 Center of solvent box is: 37.548698, -18.774349, 37.548698 Adding box at: x=4 y=7 z=5 Center of solvent box is: 37.548698, -18.774349, 18.774349 Adding box at: x=4 y=7 z=6 Center of solvent box is: 37.548698, -18.774349, 0.000000 Adding box at: x=4 y=7 z=7 Center of solvent box is: 37.548698, -18.774349, -18.774349 Adding box at: x=4 y=7 z=8 Center of solvent box is: 37.548698, -18.774349, -37.548698 Adding box at: x=4 y=7 z=9 Center of solvent box is: 37.548698, -18.774349, -56.323047 Adding box at: x=4 y=7 z=10 Center of solvent box is: 37.548698, -18.774349, -75.097396 Adding box at: x=4 y=7 z=11 Center of solvent box is: 37.548698, -18.774349, -93.871745 Adding box at: x=4 y=7 z=12 Center of solvent box is: 37.548698, -18.774349, -112.646094 Adding box at: x=4 y=8 z=0 Center of solvent box is: 37.548698, -37.548698, 112.646094 Adding box at: x=4 y=8 z=1 Center of solvent box is: 37.548698, -37.548698, 93.871745 Adding box at: x=4 y=8 z=2 Center of solvent box is: 37.548698, -37.548698, 75.097396 Adding box at: x=4 y=8 z=3 Center of solvent box is: 37.548698, -37.548698, 56.323047 Adding box at: x=4 y=8 z=4 Center of solvent box is: 37.548698, -37.548698, 37.548698 Adding box at: x=4 y=8 z=5 Center of solvent box is: 37.548698, -37.548698, 18.774349 Adding box at: x=4 y=8 z=6 Center of solvent box is: 37.548698, -37.548698, 0.000000 Adding box at: x=4 y=8 z=7 Center of solvent box is: 37.548698, -37.548698, -18.774349 Adding box at: x=4 y=8 z=8 Center of solvent box is: 37.548698, -37.548698, -37.548698 Adding box at: x=4 y=8 z=9 Center of solvent box is: 37.548698, -37.548698, -56.323047 Adding box at: x=4 y=8 z=10 Center of solvent box is: 37.548698, -37.548698, -75.097396 Adding box at: x=4 y=8 z=11 Center of solvent box is: 37.548698, -37.548698, -93.871745 Adding box at: x=4 y=8 z=12 Center of solvent box is: 37.548698, -37.548698, -112.646094 Adding box at: x=4 y=9 z=0 Center of solvent box is: 37.548698, -56.323047, 112.646094 Adding box at: x=4 y=9 z=1 Center of solvent box is: 37.548698, -56.323047, 93.871745 Adding box at: x=4 y=9 z=2 Center of solvent box is: 37.548698, -56.323047, 75.097396 Adding box at: x=4 y=9 z=3 Center of solvent box is: 37.548698, -56.323047, 56.323047 Adding box at: x=4 y=9 z=4 Center of solvent box is: 37.548698, -56.323047, 37.548698 Adding box at: x=4 y=9 z=5 Center of solvent box is: 37.548698, -56.323047, 18.774349 Adding box at: x=4 y=9 z=6 Center of solvent box is: 37.548698, -56.323047, 0.000000 Adding box at: x=4 y=9 z=7 Center of solvent box is: 37.548698, -56.323047, -18.774349 Adding box at: x=4 y=9 z=8 Center of solvent box is: 37.548698, -56.323047, -37.548698 Adding box at: x=4 y=9 z=9 Center of solvent box is: 37.548698, -56.323047, -56.323047 Adding box at: x=4 y=9 z=10 Center of solvent box is: 37.548698, -56.323047, -75.097396 Adding box at: x=4 y=9 z=11 Center of solvent box is: 37.548698, -56.323047, -93.871745 Adding box at: x=4 y=9 z=12 Center of solvent box is: 37.548698, -56.323047, -112.646094 Adding box at: x=4 y=10 z=0 Center of solvent box is: 37.548698, -75.097396, 112.646094 Adding box at: x=4 y=10 z=1 Center of solvent box is: 37.548698, -75.097396, 93.871745 Adding box at: x=4 y=10 z=2 Center of solvent box is: 37.548698, -75.097396, 75.097396 Adding box at: x=4 y=10 z=3 Center of solvent box is: 37.548698, -75.097396, 56.323047 Adding box at: x=4 y=10 z=4 Center of solvent box is: 37.548698, -75.097396, 37.548698 Adding box at: x=4 y=10 z=5 Center of solvent box is: 37.548698, -75.097396, 18.774349 Adding box at: x=4 y=10 z=6 Center of solvent box is: 37.548698, -75.097396, 0.000000 Adding box at: x=4 y=10 z=7 Center of solvent box is: 37.548698, -75.097396, -18.774349 Adding box at: x=4 y=10 z=8 Center of solvent box is: 37.548698, -75.097396, -37.548698 Adding box at: x=4 y=10 z=9 Center of solvent box is: 37.548698, -75.097396, -56.323047 Adding box at: x=4 y=10 z=10 Center of solvent box is: 37.548698, -75.097396, -75.097396 Adding box at: x=4 y=10 z=11 Center of solvent box is: 37.548698, -75.097396, -93.871745 Adding box at: x=4 y=10 z=12 Center of solvent box is: 37.548698, -75.097396, -112.646094 Adding box at: x=4 y=11 z=0 Center of solvent box is: 37.548698, -93.871745, 112.646094 Adding box at: x=4 y=11 z=1 Center of solvent box is: 37.548698, -93.871745, 93.871745 Adding box at: x=4 y=11 z=2 Center of solvent box is: 37.548698, -93.871745, 75.097396 Adding box at: x=4 y=11 z=3 Center of solvent box is: 37.548698, -93.871745, 56.323047 Adding box at: x=4 y=11 z=4 Center of solvent box is: 37.548698, -93.871745, 37.548698 Adding box at: x=4 y=11 z=5 Center of solvent box is: 37.548698, -93.871745, 18.774349 Adding box at: x=4 y=11 z=6 Center of solvent box is: 37.548698, -93.871745, 0.000000 Adding box at: x=4 y=11 z=7 Center of solvent box is: 37.548698, -93.871745, -18.774349 Adding box at: x=4 y=11 z=8 Center of solvent box is: 37.548698, -93.871745, -37.548698 Adding box at: x=4 y=11 z=9 Center of solvent box is: 37.548698, -93.871745, -56.323047 Adding box at: x=4 y=11 z=10 Center of solvent box is: 37.548698, -93.871745, -75.097396 Adding box at: x=4 y=11 z=11 Center of solvent box is: 37.548698, -93.871745, -93.871745 Adding box at: x=4 y=11 z=12 Center of solvent box is: 37.548698, -93.871745, -112.646094 Adding box at: x=4 y=12 z=0 Center of solvent box is: 37.548698, -112.646094, 112.646094 Adding box at: x=4 y=12 z=1 Center of solvent box is: 37.548698, -112.646094, 93.871745 Adding box at: x=4 y=12 z=2 Center of solvent box is: 37.548698, -112.646094, 75.097396 Adding box at: x=4 y=12 z=3 Center of solvent box is: 37.548698, -112.646094, 56.323047 Adding box at: x=4 y=12 z=4 Center of solvent box is: 37.548698, -112.646094, 37.548698 Adding box at: x=4 y=12 z=5 Center of solvent box is: 37.548698, -112.646094, 18.774349 Adding box at: x=4 y=12 z=6 Center of solvent box is: 37.548698, -112.646094, 0.000000 Adding box at: x=4 y=12 z=7 Center of solvent box is: 37.548698, -112.646094, -18.774349 Adding box at: x=4 y=12 z=8 Center of solvent box is: 37.548698, -112.646094, -37.548698 Adding box at: x=4 y=12 z=9 Center of solvent box is: 37.548698, -112.646094, -56.323047 Adding box at: x=4 y=12 z=10 Center of solvent box is: 37.548698, -112.646094, -75.097396 Adding box at: x=4 y=12 z=11 Center of solvent box is: 37.548698, -112.646094, -93.871745 Adding box at: x=4 y=12 z=12 Center of solvent box is: 37.548698, -112.646094, -112.646094 Adding box at: x=5 y=0 z=0 Center of solvent box is: 18.774349, 112.646094, 112.646094 Adding box at: x=5 y=0 z=1 Center of solvent box is: 18.774349, 112.646094, 93.871745 Adding box at: x=5 y=0 z=2 Center of solvent box is: 18.774349, 112.646094, 75.097396 Adding box at: x=5 y=0 z=3 Center of solvent box is: 18.774349, 112.646094, 56.323047 Adding box at: x=5 y=0 z=4 Center of solvent box is: 18.774349, 112.646094, 37.548698 Adding box at: x=5 y=0 z=5 Center of solvent box is: 18.774349, 112.646094, 18.774349 Adding box at: x=5 y=0 z=6 Center of solvent box is: 18.774349, 112.646094, 0.000000 Adding box at: x=5 y=0 z=7 Center of solvent box is: 18.774349, 112.646094, -18.774349 Adding box at: x=5 y=0 z=8 Center of solvent box is: 18.774349, 112.646094, -37.548698 Adding box at: x=5 y=0 z=9 Center of solvent box is: 18.774349, 112.646094, -56.323047 Adding box at: x=5 y=0 z=10 Center of solvent box is: 18.774349, 112.646094, -75.097396 Adding box at: x=5 y=0 z=11 Center of solvent box is: 18.774349, 112.646094, -93.871745 Adding box at: x=5 y=0 z=12 Center of solvent box is: 18.774349, 112.646094, -112.646094 Adding box at: x=5 y=1 z=0 Center of solvent box is: 18.774349, 93.871745, 112.646094 Adding box at: x=5 y=1 z=1 Center of solvent box is: 18.774349, 93.871745, 93.871745 Adding box at: x=5 y=1 z=2 Center of solvent box is: 18.774349, 93.871745, 75.097396 Adding box at: x=5 y=1 z=3 Center of solvent box is: 18.774349, 93.871745, 56.323047 Adding box at: x=5 y=1 z=4 Center of solvent box is: 18.774349, 93.871745, 37.548698 Adding box at: x=5 y=1 z=5 Center of solvent box is: 18.774349, 93.871745, 18.774349 Adding box at: x=5 y=1 z=6 Center of solvent box is: 18.774349, 93.871745, 0.000000 Adding box at: x=5 y=1 z=7 Center of solvent box is: 18.774349, 93.871745, -18.774349 Adding box at: x=5 y=1 z=8 Center of solvent box is: 18.774349, 93.871745, -37.548698 Adding box at: x=5 y=1 z=9 Center of solvent box is: 18.774349, 93.871745, -56.323047 Adding box at: x=5 y=1 z=10 Center of solvent box is: 18.774349, 93.871745, -75.097396 Adding box at: x=5 y=1 z=11 Center of solvent box is: 18.774349, 93.871745, -93.871745 Adding box at: x=5 y=1 z=12 Center of solvent box is: 18.774349, 93.871745, -112.646094 Adding box at: x=5 y=2 z=0 Center of solvent box is: 18.774349, 75.097396, 112.646094 Adding box at: x=5 y=2 z=1 Center of solvent box is: 18.774349, 75.097396, 93.871745 Adding box at: x=5 y=2 z=2 Center of solvent box is: 18.774349, 75.097396, 75.097396 Adding box at: x=5 y=2 z=3 Center of solvent box is: 18.774349, 75.097396, 56.323047 Adding box at: x=5 y=2 z=4 Center of solvent box is: 18.774349, 75.097396, 37.548698 Adding box at: x=5 y=2 z=5 Center of solvent box is: 18.774349, 75.097396, 18.774349 Adding box at: x=5 y=2 z=6 Center of solvent box is: 18.774349, 75.097396, 0.000000 Adding box at: x=5 y=2 z=7 Center of solvent box is: 18.774349, 75.097396, -18.774349 Adding box at: x=5 y=2 z=8 Center of solvent box is: 18.774349, 75.097396, -37.548698 Adding box at: x=5 y=2 z=9 Center of solvent box is: 18.774349, 75.097396, -56.323047 Adding box at: x=5 y=2 z=10 Center of solvent box is: 18.774349, 75.097396, -75.097396 Adding box at: x=5 y=2 z=11 Center of solvent box is: 18.774349, 75.097396, -93.871745 Adding box at: x=5 y=2 z=12 Center of solvent box is: 18.774349, 75.097396, -112.646094 Adding box at: x=5 y=3 z=0 Center of solvent box is: 18.774349, 56.323047, 112.646094 Adding box at: x=5 y=3 z=1 Center of solvent box is: 18.774349, 56.323047, 93.871745 Adding box at: x=5 y=3 z=2 Center of solvent box is: 18.774349, 56.323047, 75.097396 Adding box at: x=5 y=3 z=3 Center of solvent box is: 18.774349, 56.323047, 56.323047 Adding box at: x=5 y=3 z=4 Center of solvent box is: 18.774349, 56.323047, 37.548698 Adding box at: x=5 y=3 z=5 Center of solvent box is: 18.774349, 56.323047, 18.774349 Adding box at: x=5 y=3 z=6 Center of solvent box is: 18.774349, 56.323047, 0.000000 Adding box at: x=5 y=3 z=7 Center of solvent box is: 18.774349, 56.323047, -18.774349 Adding box at: x=5 y=3 z=8 Center of solvent box is: 18.774349, 56.323047, -37.548698 Adding box at: x=5 y=3 z=9 Center of solvent box is: 18.774349, 56.323047, -56.323047 Adding box at: x=5 y=3 z=10 Center of solvent box is: 18.774349, 56.323047, -75.097396 Adding box at: x=5 y=3 z=11 Center of solvent box is: 18.774349, 56.323047, -93.871745 Adding box at: x=5 y=3 z=12 Center of solvent box is: 18.774349, 56.323047, -112.646094 Adding box at: x=5 y=4 z=0 Center of solvent box is: 18.774349, 37.548698, 112.646094 Adding box at: x=5 y=4 z=1 Center of solvent box is: 18.774349, 37.548698, 93.871745 Adding box at: x=5 y=4 z=2 Center of solvent box is: 18.774349, 37.548698, 75.097396 Adding box at: x=5 y=4 z=3 Center of solvent box is: 18.774349, 37.548698, 56.323047 Adding box at: x=5 y=4 z=4 Center of solvent box is: 18.774349, 37.548698, 37.548698 Adding box at: x=5 y=4 z=5 Center of solvent box is: 18.774349, 37.548698, 18.774349 Adding box at: x=5 y=4 z=6 Center of solvent box is: 18.774349, 37.548698, 0.000000 Adding box at: x=5 y=4 z=7 Center of solvent box is: 18.774349, 37.548698, -18.774349 Adding box at: x=5 y=4 z=8 Center of solvent box is: 18.774349, 37.548698, -37.548698 Adding box at: x=5 y=4 z=9 Center of solvent box is: 18.774349, 37.548698, -56.323047 Adding box at: x=5 y=4 z=10 Center of solvent box is: 18.774349, 37.548698, -75.097396 Adding box at: x=5 y=4 z=11 Center of solvent box is: 18.774349, 37.548698, -93.871745 Adding box at: x=5 y=4 z=12 Center of solvent box is: 18.774349, 37.548698, -112.646094 Adding box at: x=5 y=5 z=0 Center of solvent box is: 18.774349, 18.774349, 112.646094 Adding box at: x=5 y=5 z=1 Center of solvent box is: 18.774349, 18.774349, 93.871745 Adding box at: x=5 y=5 z=2 Center of solvent box is: 18.774349, 18.774349, 75.097396 Adding box at: x=5 y=5 z=3 Center of solvent box is: 18.774349, 18.774349, 56.323047 Adding box at: x=5 y=5 z=4 Center of solvent box is: 18.774349, 18.774349, 37.548698 Adding box at: x=5 y=5 z=5 Center of solvent box is: 18.774349, 18.774349, 18.774349 Adding box at: x=5 y=5 z=6 Center of solvent box is: 18.774349, 18.774349, 0.000000 Adding box at: x=5 y=5 z=7 Center of solvent box is: 18.774349, 18.774349, -18.774349 Adding box at: x=5 y=5 z=8 Center of solvent box is: 18.774349, 18.774349, -37.548698 Adding box at: x=5 y=5 z=9 Center of solvent box is: 18.774349, 18.774349, -56.323047 Adding box at: x=5 y=5 z=10 Center of solvent box is: 18.774349, 18.774349, -75.097396 Adding box at: x=5 y=5 z=11 Center of solvent box is: 18.774349, 18.774349, -93.871745 Adding box at: x=5 y=5 z=12 Center of solvent box is: 18.774349, 18.774349, -112.646094 Adding box at: x=5 y=6 z=0 Center of solvent box is: 18.774349, 0.000000, 112.646094 Adding box at: x=5 y=6 z=1 Center of solvent box is: 18.774349, 0.000000, 93.871745 Adding box at: x=5 y=6 z=2 Center of solvent box is: 18.774349, 0.000000, 75.097396 Adding box at: x=5 y=6 z=3 Center of solvent box is: 18.774349, 0.000000, 56.323047 Adding box at: x=5 y=6 z=4 Center of solvent box is: 18.774349, 0.000000, 37.548698 Adding box at: x=5 y=6 z=5 Center of solvent box is: 18.774349, 0.000000, 18.774349 Adding box at: x=5 y=6 z=6 Center of solvent box is: 18.774349, 0.000000, 0.000000 Adding box at: x=5 y=6 z=7 Center of solvent box is: 18.774349, 0.000000, -18.774349 Adding box at: x=5 y=6 z=8 Center of solvent box is: 18.774349, 0.000000, -37.548698 Adding box at: x=5 y=6 z=9 Center of solvent box is: 18.774349, 0.000000, -56.323047 Adding box at: x=5 y=6 z=10 Center of solvent box is: 18.774349, 0.000000, -75.097396 Adding box at: x=5 y=6 z=11 Center of solvent box is: 18.774349, 0.000000, -93.871745 Adding box at: x=5 y=6 z=12 Center of solvent box is: 18.774349, 0.000000, -112.646094 Adding box at: x=5 y=7 z=0 Center of solvent box is: 18.774349, -18.774349, 112.646094 Adding box at: x=5 y=7 z=1 Center of solvent box is: 18.774349, -18.774349, 93.871745 Adding box at: x=5 y=7 z=2 Center of solvent box is: 18.774349, -18.774349, 75.097396 Adding box at: x=5 y=7 z=3 Center of solvent box is: 18.774349, -18.774349, 56.323047 Adding box at: x=5 y=7 z=4 Center of solvent box is: 18.774349, -18.774349, 37.548698 Adding box at: x=5 y=7 z=5 Center of solvent box is: 18.774349, -18.774349, 18.774349 Adding box at: x=5 y=7 z=6 Center of solvent box is: 18.774349, -18.774349, 0.000000 Adding box at: x=5 y=7 z=7 Center of solvent box is: 18.774349, -18.774349, -18.774349 Adding box at: x=5 y=7 z=8 Center of solvent box is: 18.774349, -18.774349, -37.548698 Adding box at: x=5 y=7 z=9 Center of solvent box is: 18.774349, -18.774349, -56.323047 Adding box at: x=5 y=7 z=10 Center of solvent box is: 18.774349, -18.774349, -75.097396 Adding box at: x=5 y=7 z=11 Center of solvent box is: 18.774349, -18.774349, -93.871745 Adding box at: x=5 y=7 z=12 Center of solvent box is: 18.774349, -18.774349, -112.646094 Adding box at: x=5 y=8 z=0 Center of solvent box is: 18.774349, -37.548698, 112.646094 Adding box at: x=5 y=8 z=1 Center of solvent box is: 18.774349, -37.548698, 93.871745 Adding box at: x=5 y=8 z=2 Center of solvent box is: 18.774349, -37.548698, 75.097396 Adding box at: x=5 y=8 z=3 Center of solvent box is: 18.774349, -37.548698, 56.323047 Adding box at: x=5 y=8 z=4 Center of solvent box is: 18.774349, -37.548698, 37.548698 Adding box at: x=5 y=8 z=5 Center of solvent box is: 18.774349, -37.548698, 18.774349 Adding box at: x=5 y=8 z=6 Center of solvent box is: 18.774349, -37.548698, 0.000000 Adding box at: x=5 y=8 z=7 Center of solvent box is: 18.774349, -37.548698, -18.774349 Adding box at: x=5 y=8 z=8 Center of solvent box is: 18.774349, -37.548698, -37.548698 Adding box at: x=5 y=8 z=9 Center of solvent box is: 18.774349, -37.548698, -56.323047 Adding box at: x=5 y=8 z=10 Center of solvent box is: 18.774349, -37.548698, -75.097396 Adding box at: x=5 y=8 z=11 Center of solvent box is: 18.774349, -37.548698, -93.871745 Adding box at: x=5 y=8 z=12 Center of solvent box is: 18.774349, -37.548698, -112.646094 Adding box at: x=5 y=9 z=0 Center of solvent box is: 18.774349, -56.323047, 112.646094 Adding box at: x=5 y=9 z=1 Center of solvent box is: 18.774349, -56.323047, 93.871745 Adding box at: x=5 y=9 z=2 Center of solvent box is: 18.774349, -56.323047, 75.097396 Adding box at: x=5 y=9 z=3 Center of solvent box is: 18.774349, -56.323047, 56.323047 Adding box at: x=5 y=9 z=4 Center of solvent box is: 18.774349, -56.323047, 37.548698 Adding box at: x=5 y=9 z=5 Center of solvent box is: 18.774349, -56.323047, 18.774349 Adding box at: x=5 y=9 z=6 Center of solvent box is: 18.774349, -56.323047, 0.000000 Adding box at: x=5 y=9 z=7 Center of solvent box is: 18.774349, -56.323047, -18.774349 Adding box at: x=5 y=9 z=8 Center of solvent box is: 18.774349, -56.323047, -37.548698 Adding box at: x=5 y=9 z=9 Center of solvent box is: 18.774349, -56.323047, -56.323047 Adding box at: x=5 y=9 z=10 Center of solvent box is: 18.774349, -56.323047, -75.097396 Adding box at: x=5 y=9 z=11 Center of solvent box is: 18.774349, -56.323047, -93.871745 Adding box at: x=5 y=9 z=12 Center of solvent box is: 18.774349, -56.323047, -112.646094 Adding box at: x=5 y=10 z=0 Center of solvent box is: 18.774349, -75.097396, 112.646094 Adding box at: x=5 y=10 z=1 Center of solvent box is: 18.774349, -75.097396, 93.871745 Adding box at: x=5 y=10 z=2 Center of solvent box is: 18.774349, -75.097396, 75.097396 Adding box at: x=5 y=10 z=3 Center of solvent box is: 18.774349, -75.097396, 56.323047 Adding box at: x=5 y=10 z=4 Center of solvent box is: 18.774349, -75.097396, 37.548698 Adding box at: x=5 y=10 z=5 Center of solvent box is: 18.774349, -75.097396, 18.774349 Adding box at: x=5 y=10 z=6 Center of solvent box is: 18.774349, -75.097396, 0.000000 Adding box at: x=5 y=10 z=7 Center of solvent box is: 18.774349, -75.097396, -18.774349 Adding box at: x=5 y=10 z=8 Center of solvent box is: 18.774349, -75.097396, -37.548698 Adding box at: x=5 y=10 z=9 Center of solvent box is: 18.774349, -75.097396, -56.323047 Adding box at: x=5 y=10 z=10 Center of solvent box is: 18.774349, -75.097396, -75.097396 Adding box at: x=5 y=10 z=11 Center of solvent box is: 18.774349, -75.097396, -93.871745 Adding box at: x=5 y=10 z=12 Center of solvent box is: 18.774349, -75.097396, -112.646094 Adding box at: x=5 y=11 z=0 Center of solvent box is: 18.774349, -93.871745, 112.646094 Adding box at: x=5 y=11 z=1 Center of solvent box is: 18.774349, -93.871745, 93.871745 Adding box at: x=5 y=11 z=2 Center of solvent box is: 18.774349, -93.871745, 75.097396 Adding box at: x=5 y=11 z=3 Center of solvent box is: 18.774349, -93.871745, 56.323047 Adding box at: x=5 y=11 z=4 Center of solvent box is: 18.774349, -93.871745, 37.548698 Adding box at: x=5 y=11 z=5 Center of solvent box is: 18.774349, -93.871745, 18.774349 Adding box at: x=5 y=11 z=6 Center of solvent box is: 18.774349, -93.871745, 0.000000 Adding box at: x=5 y=11 z=7 Center of solvent box is: 18.774349, -93.871745, -18.774349 Adding box at: x=5 y=11 z=8 Center of solvent box is: 18.774349, -93.871745, -37.548698 Adding box at: x=5 y=11 z=9 Center of solvent box is: 18.774349, -93.871745, -56.323047 Adding box at: x=5 y=11 z=10 Center of solvent box is: 18.774349, -93.871745, -75.097396 Adding box at: x=5 y=11 z=11 Center of solvent box is: 18.774349, -93.871745, -93.871745 Adding box at: x=5 y=11 z=12 Center of solvent box is: 18.774349, -93.871745, -112.646094 Adding box at: x=5 y=12 z=0 Center of solvent box is: 18.774349, -112.646094, 112.646094 Adding box at: x=5 y=12 z=1 Center of solvent box is: 18.774349, -112.646094, 93.871745 Adding box at: x=5 y=12 z=2 Center of solvent box is: 18.774349, -112.646094, 75.097396 Adding box at: x=5 y=12 z=3 Center of solvent box is: 18.774349, -112.646094, 56.323047 Adding box at: x=5 y=12 z=4 Center of solvent box is: 18.774349, -112.646094, 37.548698 Adding box at: x=5 y=12 z=5 Center of solvent box is: 18.774349, -112.646094, 18.774349 Adding box at: x=5 y=12 z=6 Center of solvent box is: 18.774349, -112.646094, 0.000000 Adding box at: x=5 y=12 z=7 Center of solvent box is: 18.774349, -112.646094, -18.774349 Adding box at: x=5 y=12 z=8 Center of solvent box is: 18.774349, -112.646094, -37.548698 Adding box at: x=5 y=12 z=9 Center of solvent box is: 18.774349, -112.646094, -56.323047 Adding box at: x=5 y=12 z=10 Center of solvent box is: 18.774349, -112.646094, -75.097396 Adding box at: x=5 y=12 z=11 Center of solvent box is: 18.774349, -112.646094, -93.871745 Adding box at: x=5 y=12 z=12 Center of solvent box is: 18.774349, -112.646094, -112.646094 Adding box at: x=6 y=0 z=0 Center of solvent box is: 0.000000, 112.646094, 112.646094 Adding box at: x=6 y=0 z=1 Center of solvent box is: 0.000000, 112.646094, 93.871745 Adding box at: x=6 y=0 z=2 Center of solvent box is: 0.000000, 112.646094, 75.097396 Adding box at: x=6 y=0 z=3 Center of solvent box is: 0.000000, 112.646094, 56.323047 Adding box at: x=6 y=0 z=4 Center of solvent box is: 0.000000, 112.646094, 37.548698 Adding box at: x=6 y=0 z=5 Center of solvent box is: 0.000000, 112.646094, 18.774349 Adding box at: x=6 y=0 z=6 Center of solvent box is: 0.000000, 112.646094, 0.000000 Adding box at: x=6 y=0 z=7 Center of solvent box is: 0.000000, 112.646094, -18.774349 Adding box at: x=6 y=0 z=8 Center of solvent box is: 0.000000, 112.646094, -37.548698 Adding box at: x=6 y=0 z=9 Center of solvent box is: 0.000000, 112.646094, -56.323047 Adding box at: x=6 y=0 z=10 Center of solvent box is: 0.000000, 112.646094, -75.097396 Adding box at: x=6 y=0 z=11 Center of solvent box is: 0.000000, 112.646094, -93.871745 Adding box at: x=6 y=0 z=12 Center of solvent box is: 0.000000, 112.646094, -112.646094 Adding box at: x=6 y=1 z=0 Center of solvent box is: 0.000000, 93.871745, 112.646094 Adding box at: x=6 y=1 z=1 Center of solvent box is: 0.000000, 93.871745, 93.871745 Adding box at: x=6 y=1 z=2 Center of solvent box is: 0.000000, 93.871745, 75.097396 Adding box at: x=6 y=1 z=3 Center of solvent box is: 0.000000, 93.871745, 56.323047 Adding box at: x=6 y=1 z=4 Center of solvent box is: 0.000000, 93.871745, 37.548698 Adding box at: x=6 y=1 z=5 Center of solvent box is: 0.000000, 93.871745, 18.774349 Adding box at: x=6 y=1 z=6 Center of solvent box is: 0.000000, 93.871745, 0.000000 Adding box at: x=6 y=1 z=7 Center of solvent box is: 0.000000, 93.871745, -18.774349 Adding box at: x=6 y=1 z=8 Center of solvent box is: 0.000000, 93.871745, -37.548698 Adding box at: x=6 y=1 z=9 Center of solvent box is: 0.000000, 93.871745, -56.323047 Adding box at: x=6 y=1 z=10 Center of solvent box is: 0.000000, 93.871745, -75.097396 Adding box at: x=6 y=1 z=11 Center of solvent box is: 0.000000, 93.871745, -93.871745 Adding box at: x=6 y=1 z=12 Center of solvent box is: 0.000000, 93.871745, -112.646094 Adding box at: x=6 y=2 z=0 Center of solvent box is: 0.000000, 75.097396, 112.646094 Adding box at: x=6 y=2 z=1 Center of solvent box is: 0.000000, 75.097396, 93.871745 Adding box at: x=6 y=2 z=2 Center of solvent box is: 0.000000, 75.097396, 75.097396 Adding box at: x=6 y=2 z=3 Center of solvent box is: 0.000000, 75.097396, 56.323047 Adding box at: x=6 y=2 z=4 Center of solvent box is: 0.000000, 75.097396, 37.548698 Adding box at: x=6 y=2 z=5 Center of solvent box is: 0.000000, 75.097396, 18.774349 Adding box at: x=6 y=2 z=6 Center of solvent box is: 0.000000, 75.097396, 0.000000 Adding box at: x=6 y=2 z=7 Center of solvent box is: 0.000000, 75.097396, -18.774349 Adding box at: x=6 y=2 z=8 Center of solvent box is: 0.000000, 75.097396, -37.548698 Adding box at: x=6 y=2 z=9 Center of solvent box is: 0.000000, 75.097396, -56.323047 Adding box at: x=6 y=2 z=10 Center of solvent box is: 0.000000, 75.097396, -75.097396 Adding box at: x=6 y=2 z=11 Center of solvent box is: 0.000000, 75.097396, -93.871745 Adding box at: x=6 y=2 z=12 Center of solvent box is: 0.000000, 75.097396, -112.646094 Adding box at: x=6 y=3 z=0 Center of solvent box is: 0.000000, 56.323047, 112.646094 Adding box at: x=6 y=3 z=1 Center of solvent box is: 0.000000, 56.323047, 93.871745 Adding box at: x=6 y=3 z=2 Center of solvent box is: 0.000000, 56.323047, 75.097396 Adding box at: x=6 y=3 z=3 Center of solvent box is: 0.000000, 56.323047, 56.323047 Adding box at: x=6 y=3 z=4 Center of solvent box is: 0.000000, 56.323047, 37.548698 Adding box at: x=6 y=3 z=5 Center of solvent box is: 0.000000, 56.323047, 18.774349 Adding box at: x=6 y=3 z=6 Center of solvent box is: 0.000000, 56.323047, 0.000000 Adding box at: x=6 y=3 z=7 Center of solvent box is: 0.000000, 56.323047, -18.774349 Adding box at: x=6 y=3 z=8 Center of solvent box is: 0.000000, 56.323047, -37.548698 Adding box at: x=6 y=3 z=9 Center of solvent box is: 0.000000, 56.323047, -56.323047 Adding box at: x=6 y=3 z=10 Center of solvent box is: 0.000000, 56.323047, -75.097396 Adding box at: x=6 y=3 z=11 Center of solvent box is: 0.000000, 56.323047, -93.871745 Adding box at: x=6 y=3 z=12 Center of solvent box is: 0.000000, 56.323047, -112.646094 Adding box at: x=6 y=4 z=0 Center of solvent box is: 0.000000, 37.548698, 112.646094 Adding box at: x=6 y=4 z=1 Center of solvent box is: 0.000000, 37.548698, 93.871745 log started: Mon Apr 11 15:47:53 2011 Log file: ./leap.log > # > # ----- leaprc for loading the ff03 (Duan et al.) force field > # > # load atom type hybridizations > # > addAtomTypes { > { "H" "H" "sp3" } > { "HO" "H" "sp3" } > { "HS" "H" "sp3" } > { "H1" "H" "sp3" } > { "H2" "H" "sp3" } > { "H3" "H" "sp3" } > { "H4" "H" "sp3" } > { "H5" "H" "sp3" } > { "HW" "H" "sp3" } > { "HC" "H" "sp3" } > { "HA" "H" "sp3" } > { "HP" "H" "sp3" } > { "OH" "O" "sp3" } > { "OS" "O" "sp3" } > { "O" "O" "sp2" } > { "O2" "O" "sp2" } > { "OW" "O" "sp3" } > { "CT" "C" "sp3" } > { "CH" "C" "sp3" } > { "C2" "C" "sp3" } > { "C3" "C" "sp3" } > { "C" "C" "sp2" } > { "C*" "C" "sp2" } > { "CA" "C" "sp2" } > { "CB" "C" "sp2" } > { "CC" "C" "sp2" } > { "CN" "C" "sp2" } > { "CM" "C" "sp2" } > { "CK" "C" "sp2" } > { "CQ" "C" "sp2" } > { "CD" "C" "sp2" } > { "CE" "C" "sp2" } > { "CF" "C" "sp2" } > { "CG" "C" "sp2" } > { "CP" "C" "sp2" } > { "CI" "C" "sp2" } > { "CJ" "C" "sp2" } > { "CW" "C" "sp2" } > { "CV" "C" "sp2" } > { "CR" "C" "sp2" } > { "CA" "C" "sp2" } > { "CY" "C" "sp2" } > { "C0" "C" "sp2" } > { "MG" "Mg" "sp3" } > { "N" "N" "sp2" } > { "NA" "N" "sp2" } > { "N2" "N" "sp2" } > { "N*" "N" "sp2" } > { "NP" "N" "sp2" } > { "NQ" "N" "sp2" } > { "NB" "N" "sp2" } > { "NC" "N" "sp2" } > { "NT" "N" "sp3" } > { "N3" "N" "sp3" } > { "S" "S" "sp3" } > { "SH" "S" "sp3" } > { "P" "P" "sp3" } > { "LP" "" "sp3" } > { "F" "F" "sp3" } > { "CL" "Cl" "sp3" } > { "BR" "Br" "sp3" } > { "I" "I" "sp3" } > { "FE" "Fe" "sp3" } > # things should be there > { "IM" "Cl" "sp3" } > { "IP" "Na" "sp3" } > { "Li" "Li" "sp3" } > { "K" "K" "sp3" } > { "Rb" "Rb" "sp3" } > { "Cs" "Cs" "sp3" } > { "Zn" "Zn" "sp3" } > { "IB" "Na" "sp3" } > # "new" types > { "H0" "H" "sp3" } > > } > # > # Load the main parameter set. > # > parm99 = loadamberparams parm99.dat Loading parameters: /usr/local/amber/amber10/dat/leap/parm/parm99.dat Reading title: PARM99 for DNA,RNA,AA, organic molecules, TIP3P wat. Polariz.& LP incl.02/04/99 (UNKNOWN ATOM TYPE: HZ) (UNKNOWN ATOM TYPE: NY) (UNKNOWN ATOM TYPE: LP) > frcmod03 = loadamberparams frcmod.ff03 Loading parameters: /usr/local/amber/amber10/dat/leap/parm/frcmod.ff03 Reading force field modification type file (frcmod) Reading title: Duan et al ff03 phi psi torsions > > # > # Load water and ions > # > loadOff ions94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/ions94.lib Loading: CIO Loading: Cl- Loading: Cs+ Loading: IB Loading: K+ Loading: Li+ Loading: MG2 Loading: Na+ Loading: Rb+ > loadOff solvents.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/solvents.lib Loading: CHCL3BOX Loading: DC4 Loading: MEOHBOX Loading: NMABOX Loading: PL3 Loading: POL3BOX Loading: QSPCFWBOX Loading: SPC Loading: SPCBOX Loading: SPCFWBOX Loading: SPF Loading: SPG Loading: T4E Loading: TIP3PBOX Loading: TIP3PFBOX Loading: TIP4PBOX Loading: TIP4PEWBOX Loading: TP3 Loading: TP4 Loading: TP5 Loading: TPF > HOH = TP3 > WAT = TP3 > > # > # Load the existing 94 lib for nucleic acids and C- and N- terminal groups > # > # > # Load DNA/RNA libraries > # > loadOff all_nucleic94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_nucleic94.lib Loading: DA Loading: DA3 Loading: DA5 Loading: DAN Loading: DC Loading: DC3 Loading: DC5 Loading: DCN Loading: DG Loading: DG3 Loading: DG5 Loading: DGN Loading: DT Loading: DT3 Loading: DT5 Loading: DTN Loading: RA Loading: RA3 Loading: RA5 Loading: RAN Loading: RC Loading: RC3 Loading: RC5 Loading: RCN Loading: RG Loading: RG3 Loading: RG5 Loading: RGN Loading: RU Loading: RU3 Loading: RU5 Loading: RUN > # > # Load main chain and terminating > # amino acid libraries. > # > loadOff all_aminoct94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_aminoct94.lib Loading: CALA Loading: CARG Loading: CASN Loading: CASP Loading: CCYS Loading: CCYX Loading: CGLN Loading: CGLU Loading: CGLY Loading: CHID Loading: CHIE Loading: CHIP Loading: CILE Loading: CLEU Loading: CLYS Loading: CMET Loading: CPHE Loading: CPRO Loading: CSER Loading: CTHR Loading: CTRP Loading: CTYR Loading: CVAL Loading: NHE Loading: NME > loadOff all_aminont94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_aminont94.lib Loading: ACE Loading: NALA Loading: NARG Loading: NASN Loading: NASP Loading: NCYS Loading: NCYX Loading: NGLN Loading: NGLU Loading: NGLY Loading: NHID Loading: NHIE Loading: NHIP Loading: NILE Loading: NLEU Loading: NLYS Loading: NMET Loading: NPHE Loading: NPRO Loading: NSER Loading: NTHR Loading: NTRP Loading: NTYR Loading: NVAL > loadOff all_amino03.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_amino03.lib Loading: ACE Loading: ALA Loading: ARG Loading: ASH Loading: ASN Loading: ASP Loading: CYM Loading: CYS Loading: CYX Loading: GLH Loading: GLN Loading: GLU Loading: GLY Loading: HID Loading: HIE Loading: HIP Loading: ILE Loading: LEU Loading: LYN Loading: LYS Loading: MET Loading: NHE Loading: NME Loading: PHE Loading: PRO Loading: SER Loading: THR Loading: TRP Loading: TYR Loading: VAL > > # > # Define the PDB name map for the amino acids and DNA. > # > addPdbResMap { > { 0 "ALA" "NALA" } { 1 "ALA" "CALA" } > { 0 "ARG" "NARG" } { 1 "ARG" "CARG" } > { 0 "ASN" "NASN" } { 1 "ASN" "CASN" } > { 0 "ASP" "NASP" } { 1 "ASP" "CASP" } > { 0 "CYS" "NCYS" } { 1 "CYS" "CCYS" } > { 0 "CYX" "NCYX" } { 1 "CYX" "CCYX" } > { 0 "GLN" "NGLN" } { 1 "GLN" "CGLN" } > { 0 "GLU" "NGLU" } { 1 "GLU" "CGLU" } > { 0 "GLY" "NGLY" } { 1 "GLY" "CGLY" } > { 0 "HID" "NHID" } { 1 "HID" "CHID" } > { 0 "HIE" "NHIE" } { 1 "HIE" "CHIE" } > { 0 "HIP" "NHIP" } { 1 "HIP" "CHIP" } > { 0 "ILE" "NILE" } { 1 "ILE" "CILE" } > { 0 "LEU" "NLEU" } { 1 "LEU" "CLEU" } > { 0 "LYS" "NLYS" } { 1 "LYS" "CLYS" } > { 0 "MET" "NMET" } { 1 "MET" "CMET" } > { 0 "PHE" "NPHE" } { 1 "PHE" "CPHE" } > { 0 "PRO" "NPRO" } { 1 "PRO" "CPRO" } > { 0 "SER" "NSER" } { 1 "SER" "CSER" } > { 0 "THR" "NTHR" } { 1 "THR" "CTHR" } > { 0 "TRP" "NTRP" } { 1 "TRP" "CTRP" } > { 0 "TYR" "NTYR" } { 1 "TYR" "CTYR" } > { 0 "VAL" "NVAL" } { 1 "VAL" "CVAL" } > { 0 "HIS" "NHIS" } { 1 "HIS" "CHIS" } > { 0 "GUA" "DG5" } { 1 "GUA" "DG3" } { "GUA" "DG" } > { 0 "ADE" "DA5" } { 1 "ADE" "DA3" } { "ADE" "DA" } > { 0 "CYT" "DC5" } { 1 "CYT" "DC3" } { "CYT" "DC" } > { 0 "THY" "DT5" } { 1 "THY" "DT3" } { "THY" "DT" } > { 0 "G" "DG5" } { 1 "G" "DG3" } { "G" "DG" } { "GN" "DGN" } > { 0 "A" "DA5" } { 1 "A" "DA3" } { "A" "DA" } { "AN" "DAN" } > { 0 "C" "DC5" } { 1 "C" "DC3" } { "C" "DC" } { "CN" "DCN" } > { 0 "T" "DT5" } { 1 "T" "DT3" } { "T" "DT" } { "TN" "DTN" } > { 0 "C5" "DC5" } > { 0 "G5" "DG5" } > { 0 "A5" "DA5" } > { 0 "T5" "DT5" } > { 1 "C3" "DC3" } > { 1 "G3" "DG3" } > { 1 "A3" "DA3" } > { 1 "T3" "DT3" } > > } > > addPdbAtomMap { > { "O5*" "O5'" } > { "C5*" "C5'" } > { "C4*" "C4'" } > { "O4*" "O4'" } > { "C3*" "C3'" } > { "O3*" "O3'" } > { "C2*" "C2'" } > { "C1*" "C1'" } > { "C5M" "C7" } > { "H1*" "H1'" } > { "H2*1" "H2'1" } > { "H2*2" "H2'2" } > { "H3*" "H3'" } > { "H4*" "H4'" } > { "H5*1" "H5'1" } > { "H5*2" "H5'2" } > # old ff atom names -> new > { "O1'" "O4'" } > { "OA" "O1P" } > { "OB" "O2P" } > } > > > # > # assumed that most often proteins use HIE > # > NHIS = NHIE > HIS = HIE > CHIS = CHIE > source 4S2.LK5.leap ----- Source: ./4S2.LK5.leap ----- Source of ./4S2.LK5.leap done >> source /nfs/01/osu6030/libs/load_EPR_params ----- Source: /nfs/01/osu6030/libs/load_EPR_params ----- Source of /nfs/01/osu6030/libs/load_EPR_params done >>> source /usr/local/amber/amber10/dat/leap/cmd/leaprc.gaff ----- Source: /usr/local/amber/amber10/dat/leap/cmd/leaprc.gaff ----- Source of /usr/local/amber/amber10/dat/leap/cmd/leaprc.gaff done >>>> logFile leap.log log started: Mon Apr 11 15:48:02 2011 Log file: ./leap.log >>>> # >>>> # ----- leaprc for loading the general Amber Force field. >>>> # This file is mostly for use with Antechamber >>>> # >>>> # load atom type hybridizations >>>> # >>>> addAtomTypes { >>>> { "h1" "H" "sp3" } >>>> { "h2" "H" "sp3" } >>>> { "h3" "H" "sp3" } >>>> { "h4" "H" "sp3" } >>>> { "h5" "H" "sp3" } >>>> { "ha" "H" "sp3" } >>>> { "hc" "H" "sp3" } >>>> { "hn" "H" "sp3" } >>>> { "ho" "H" "sp3" } >>>> { "hp" "H" "sp3" } >>>> { "hs" "H" "sp3" } >>>> { "hw" "H" "sp3" } >>>> { "hx" "H" "sp3" } >>>> { "o" "O" "sp2" } >>>> { "o2" "O" "sp2" } >>>> { "oh" "O" "sp3" } >>>> { "os" "O" "sp3" } >>>> { "ow" "O" "sp3" } >>>> { "c" "C" "sp2" } >>>> { "c1" "C" "sp2" } >>>> { "c2" "C" "sp2" } >>>> { "c3" "C" "sp3" } >>>> { "ca" "C" "sp2" } >>>> { "cc" "C" "sp2" } >>>> { "cd" "C" "sp2" } >>>> { "ce" "C" "sp2" } >>>> { "cf" "C" "sp2" } >>>> { "cg" "C" "sp2" } >>>> { "ch" "C" "sp2" } >>>> { "cp" "C" "sp2" } >>>> { "cq" "C" "sp2" } >>>> { "cu" "C" "sp2" } >>>> { "cv" "C" "sp2" } >>>> { "cx" "C" "sp2" } >>>> { "cy" "C" "sp2" } >>>> { "n" "N" "sp2" } >>>> { "n1" "N" "sp2" } >>>> { "n2" "N" "sp2" } >>>> { "n3" "N" "sp3" } >>>> { "n4" "N" "sp3" } >>>> { "na" "N" "sp2" } >>>> { "nb" "N" "sp2" } >>>> { "nc" "N" "sp2" } >>>> { "nd" "N" "sp2" } >>>> { "ne" "N" "sp2" } >>>> { "nf" "N" "sp2" } >>>> { "nh" "N" "sp2" } >>>> { "no" "N" "sp2" } >>>> { "s" "S" "sp2" } >>>> { "s2" "S" "sp2" } >>>> { "s3" "S" "sp3" } >>>> { "s4" "S" "sp3" } >>>> { "s6" "S" "sp3" } >>>> { "sh" "S" "sp3" } >>>> { "ss" "S" "sp3" } >>>> { "sx" "S" "sp3" } >>>> { "sy" "S" "sp3" } >>>> { "p2" "P" "sp2" } >>>> { "p3" "P" "sp3" } >>>> { "p4" "P" "sp3" } >>>> { "p5" "P" "sp3" } >>>> { "pb" "P" "sp3" } >>>> { "pd" "P" "sp3" } >>>> { "px" "P" "sp3" } >>>> { "py" "P" "sp3" } >>>> { "f" "F" "sp3" } >>>> { "cl" "Cl" "sp3" } >>>> { "br" "Br" "sp3" } >>>> { "i" "I" "sp3" } >>>> } >>>> # >>>> # Load the general force field parameter set. >>>> # >>>> gaff = loadamberparams gaff.dat Loading parameters: /usr/local/amber/amber10/dat/leap/parm/gaff.dat Reading title: AMBER General Force Field for organic mol., add. info. at the end (June, 2003) >>> >>> source /usr/local/amber/amber10/dat/leap/cmd/leaprc.ff03 ----- Source: /usr/local/amber/amber10/dat/leap/cmd/leaprc.ff03 ----- Source of /usr/local/amber/amber10/dat/leap/cmd/leaprc.ff03 done >>>> logFile leap.log log started: Mon Apr 11 15:48:02 2011 Log file: ./leap.log >>>> # >>>> # ----- leaprc for loading the ff03 (Duan et al.) force field >>>> # >>>> # load atom type hybridizations >>>> # >>>> addAtomTypes { >>>> { "H" "H" "sp3" } >>>> { "HO" "H" "sp3" } >>>> { "HS" "H" "sp3" } >>>> { "H1" "H" "sp3" } >>>> { "H2" "H" "sp3" } >>>> { "H3" "H" "sp3" } >>>> { "H4" "H" "sp3" } >>>> { "H5" "H" "sp3" } >>>> { "HW" "H" "sp3" } >>>> { "HC" "H" "sp3" } >>>> { "HA" "H" "sp3" } >>>> { "HP" "H" "sp3" } >>>> { "OH" "O" "sp3" } >>>> { "OS" "O" "sp3" } >>>> { "O" "O" "sp2" } >>>> { "O2" "O" "sp2" } >>>> { "OW" "O" "sp3" } >>>> { "CT" "C" "sp3" } >>>> { "CH" "C" "sp3" } >>>> { "C2" "C" "sp3" } >>>> { "C3" "C" "sp3" } >>>> { "C" "C" "sp2" } >>>> { "C*" "C" "sp2" } >>>> { "CA" "C" "sp2" } >>>> { "CB" "C" "sp2" } >>>> { "CC" "C" "sp2" } >>>> { "CN" "C" "sp2" } >>>> { "CM" "C" "sp2" } >>>> { "CK" "C" "sp2" } >>>> { "CQ" "C" "sp2" } >>>> { "CD" "C" "sp2" } >>>> { "CE" "C" "sp2" } >>>> { "CF" "C" "sp2" } >>>> { "CG" "C" "sp2" } >>>> { "CP" "C" "sp2" } >>>> { "CI" "C" "sp2" } >>>> { "CJ" "C" "sp2" } >>>> { "CW" "C" "sp2" } >>>> { "CV" "C" "sp2" } >>>> { "CR" "C" "sp2" } >>>> { "CA" "C" "sp2" } >>>> { "CY" "C" "sp2" } >>>> { "C0" "C" "sp2" } >>>> { "MG" "Mg" "sp3" } >>>> { "N" "N" "sp2" } >>>> { "NA" "N" "sp2" } >>>> { "N2" "N" "sp2" } >>>> { "N*" "N" "sp2" } >>>> { "NP" "N" "sp2" } >>>> { "NQ" "N" "sp2" } >>>> { "NB" "N" "sp2" } >>>> { "NC" "N" "sp2" } >>>> { "NT" "N" "sp3" } >>>> { "N3" "N" "sp3" } >>>> { "S" "S" "sp3" } >>>> { "SH" "S" "sp3" } >>>> { "P" "P" "sp3" } >>>> { "LP" "" "sp3" } >>>> { "F" "F" "sp3" } >>>> { "CL" "Cl" "sp3" } >>>> { "BR" "Br" "sp3" } >>>> { "I" "I" "sp3" } >>>> { "FE" "Fe" "sp3" } >>>> # things should be there >>>> { "IM" "Cl" "sp3" } >>>> { "IP" "Na" "sp3" } >>>> { "Li" "Li" "sp3" } >>>> { "K" "K" "sp3" } >>>> { "Rb" "Rb" "sp3" } >>>> { "Cs" "Cs" "sp3" } >>>> { "Zn" "Zn" "sp3" } >>>> { "IB" "Na" "sp3" } >>>> # "new" types >>>> { "H0" "H" "sp3" } >>>> >>>> } >>>> # >>>> # Load the main parameter set. >>>> # >>>> parm99 = loadamberparams parm99.dat Loading parameters: /usr/local/amber/amber10/dat/leap/parm/parm99.dat Reading title: PARM99 for DNA,RNA,AA, organic molecules, TIP3P wat. Polariz.& LP incl.02/04/99 (UNKNOWN ATOM TYPE: HZ) (UNKNOWN ATOM TYPE: NY) (UNKNOWN ATOM TYPE: LP) >>>> frcmod03 = loadamberparams frcmod.ff03 Loading parameters: /usr/local/amber/amber10/dat/leap/parm/frcmod.ff03 Reading force field modification type file (frcmod) Reading title: Duan et al ff03 phi psi torsions >>>> >>>> # >>>> # Load water and ions >>>> # >>>> loadOff ions94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/ions94.lib Loading: CIO Loading: Cl- Loading: Cs+ Loading: IB Loading: K+ Loading: Li+ Loading: MG2 Loading: Na+ Loading: Rb+ >>>> loadOff solvents.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/solvents.lib Loading: CHCL3BOX Loading: DC4 Loading: MEOHBOX Loading: NMABOX Loading: PL3 Loading: POL3BOX Loading: QSPCFWBOX Loading: SPC Loading: SPCBOX Loading: SPCFWBOX Loading: SPF Loading: SPG Loading: T4E Loading: TIP3PBOX Loading: TIP3PFBOX Loading: TIP4PBOX Loading: TIP4PEWBOX Loading: TP3 Loading: TP4 Loading: TP5 Loading: TPF >>>> HOH = TP3 >>>> WAT = TP3 >>>> >>>> # >>>> # Load the existing 94 lib for nucleic acids and C- and N- terminal groups >>>> # >>>> # >>>> # Load DNA/RNA libraries >>>> # >>>> loadOff all_nucleic94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_nucleic94.lib Loading: DA Loading: DA3 Loading: DA5 Loading: DAN Loading: DC Loading: DC3 Loading: DC5 Loading: DCN Loading: DG Loading: DG3 Loading: DG5 Loading: DGN Loading: DT Loading: DT3 Loading: DT5 Loading: DTN Loading: RA Loading: RA3 Loading: RA5 Loading: RAN Loading: RC Loading: RC3 Loading: RC5 Loading: RCN Loading: RG Loading: RG3 Loading: RG5 Loading: RGN Loading: RU Loading: RU3 Loading: RU5 Loading: RUN >>>> # >>>> # Load main chain and terminating >>>> # amino acid libraries. >>>> # >>>> loadOff all_aminoct94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_aminoct94.lib Loading: CALA Loading: CARG Loading: CASN Loading: CASP Loading: CCYS Loading: CCYX Loading: CGLN Loading: CGLU Loading: CGLY Loading: CHID Loading: CHIE Loading: CHIP Loading: CILE Loading: CLEU Loading: CLYS Loading: CMET Loading: CPHE Loading: CPRO Loading: CSER Loading: CTHR Loading: CTRP Loading: CTYR Loading: CVAL Loading: NHE Loading: NME >>>> loadOff all_aminont94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_aminont94.lib Loading: ACE Loading: NALA Loading: NARG Loading: NASN Loading: NASP Loading: NCYS Loading: NCYX Loading: NGLN Loading: NGLU Loading: NGLY Loading: NHID Loading: NHIE Loading: NHIP Loading: NILE Loading: NLEU Loading: NLYS Loading: NMET Loading: NPHE Loading: NPRO Loading: NSER Loading: NTHR Loading: NTRP Loading: NTYR Loading: NVAL >>>> loadOff all_amino03.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_amino03.lib Loading: ACE Loading: ALA Loading: ARG Loading: ASH Loading: ASN Loading: ASP Loading: CYM Loading: CYS Loading: CYX Loading: GLH Loading: GLN Loading: GLU Loading: GLY Loading: HID Loading: HIE Loading: HIP Loading: ILE Loading: LEU Loading: LYN Loading: LYS Loading: MET Loading: NHE Loading: NME Loading: PHE Loading: PRO Loading: SER Loading: THR Loading: TRP Loading: TYR Loading: VAL >>>> >>>> # >>>> # Define the PDB name map for the amino acids and DNA. >>>> # >>>> addPdbResMap { >>>> { 0 "ALA" "NALA" } { 1 "ALA" "CALA" } >>>> { 0 "ARG" "NARG" } { 1 "ARG" "CARG" } >>>> { 0 "ASN" "NASN" } { 1 "ASN" "CASN" } >>>> { 0 "ASP" "NASP" } { 1 "ASP" "CASP" } >>>> { 0 "CYS" "NCYS" } { 1 "CYS" "CCYS" } >>>> { 0 "CYX" "NCYX" } { 1 "CYX" "CCYX" } >>>> { 0 "GLN" "NGLN" } { 1 "GLN" "CGLN" } >>>> { 0 "GLU" "NGLU" } { 1 "GLU" "CGLU" } >>>> { 0 "GLY" "NGLY" } { 1 "GLY" "CGLY" } >>>> { 0 "HID" "NHID" } { 1 "HID" "CHID" } >>>> { 0 "HIE" "NHIE" } { 1 "HIE" "CHIE" } >>>> { 0 "HIP" "NHIP" } { 1 "HIP" "CHIP" } >>>> { 0 "ILE" "NILE" } { 1 "ILE" "CILE" } >>>> { 0 "LEU" "NLEU" } { 1 "LEU" "CLEU" } >>>> { 0 "LYS" "NLYS" } { 1 "LYS" "CLYS" } >>>> { 0 "MET" "NMET" } { 1 "MET" "CMET" } >>>> { 0 "PHE" "NPHE" } { 1 "PHE" "CPHE" } >>>> { 0 "PRO" "NPRO" } { 1 "PRO" "CPRO" } >>>> { 0 "SER" "NSER" } { 1 "SER" "CSER" } >>>> { 0 "THR" "NTHR" } { 1 "THR" "CTHR" } >>>> { 0 "TRP" "NTRP" } { 1 "TRP" "CTRP" } >>>> { 0 "TYR" "NTYR" } { 1 "TYR" "CTYR" } >>>> { 0 "VAL" "NVAL" } { 1 "VAL" "CVAL" } >>>> { 0 "HIS" "NHIS" } { 1 "HIS" "CHIS" } >>>> { 0 "GUA" "DG5" } { 1 "GUA" "DG3" } { "GUA" "DG" } >>>> { 0 "ADE" "DA5" } { 1 "ADE" "DA3" } { "ADE" "DA" } >>>> { 0 "CYT" "DC5" } { 1 "CYT" "DC3" } { "CYT" "DC" } >>>> { 0 "THY" "DT5" } { 1 "THY" "DT3" } { "THY" "DT" } >>>> { 0 "G" "DG5" } { 1 "G" "DG3" } { "G" "DG" } { "GN" "DGN" } >>>> { 0 "A" "DA5" } { 1 "A" "DA3" } { "A" "DA" } { "AN" "DAN" } >>>> { 0 "C" "DC5" } { 1 "C" "DC3" } { "C" "DC" } { "CN" "DCN" } >>>> { 0 "T" "DT5" } { 1 "T" "DT3" } { "T" "DT" } { "TN" "DTN" } >>>> { 0 "C5" "DC5" } >>>> { 0 "G5" "DG5" } >>>> { 0 "A5" "DA5" } >>>> { 0 "T5" "DT5" } >>>> { 1 "C3" "DC3" } >>>> { 1 "G3" "DG3" } >>>> { 1 "A3" "DA3" } >>>> { 1 "T3" "DT3" } >>>> >>>> } Substituting map 0ALA -> NALA for 0ALA -> NALA Substituting map 1ALA -> CALA for 1ALA -> CALA Substituting map 0ARG -> NARG for 0ARG -> NARG Substituting map 1ARG -> CARG for 1ARG -> CARG Substituting map 0ASN -> NASN for 0ASN -> NASN Substituting map 1ASN -> CASN for 1ASN -> CASN Substituting map 0ASP -> NASP for 0ASP -> NASP Substituting map 1ASP -> CASP for 1ASP -> CASP Substituting map 0CYS -> NCYS for 0CYS -> NCYS Substituting map 1CYS -> CCYS for 1CYS -> CCYS Substituting map 0CYX -> NCYX for 0CYX -> NCYX Substituting map 1CYX -> CCYX for 1CYX -> CCYX Substituting map 0GLN -> NGLN for 0GLN -> NGLN Substituting map 1GLN -> CGLN for 1GLN -> CGLN Substituting map 0GLU -> NGLU for 0GLU -> NGLU Substituting map 1GLU -> CGLU for 1GLU -> CGLU Substituting map 0GLY -> NGLY for 0GLY -> NGLY Substituting map 1GLY -> CGLY for 1GLY -> CGLY Substituting map 0HID -> NHID for 0HID -> NHID Substituting map 1HID -> CHID for 1HID -> CHID Substituting map 0HIE -> NHIE for 0HIE -> NHIE Substituting map 1HIE -> CHIE for 1HIE -> CHIE Substituting map 0HIP -> NHIP for 0HIP -> NHIP Substituting map 1HIP -> CHIP for 1HIP -> CHIP Substituting map 0ILE -> NILE for 0ILE -> NILE Substituting map 1ILE -> CILE for 1ILE -> CILE Substituting map 0LEU -> NLEU for 0LEU -> NLEU Substituting map 1LEU -> CLEU for 1LEU -> CLEU Substituting map 0LYS -> NLYS for 0LYS -> NLYS Substituting map 1LYS -> CLYS for 1LYS -> CLYS Substituting map 0MET -> NMET for 0MET -> NMET Substituting map 1MET -> CMET for 1MET -> CMET Substituting map 0PHE -> NPHE for 0PHE -> NPHE Substituting map 1PHE -> CPHE for 1PHE -> CPHE Substituting map 0PRO -> NPRO for 0PRO -> NPRO Substituting map 1PRO -> CPRO for 1PRO -> CPRO Substituting map 0SER -> NSER for 0SER -> NSER Substituting map 1SER -> CSER for 1SER -> CSER Substituting map 0THR -> NTHR for 0THR -> NTHR Substituting map 1THR -> CTHR for 1THR -> CTHR Substituting map 0TRP -> NTRP for 0TRP -> NTRP Substituting map 1TRP -> CTRP for 1TRP -> CTRP Substituting map 0TYR -> NTYR for 0TYR -> NTYR Substituting map 1TYR -> CTYR for 1TYR -> CTYR Substituting map 0VAL -> NVAL for 0VAL -> NVAL Substituting map 1VAL -> CVAL for 1VAL -> CVAL Substituting map 0HIS -> NHIS for 0HIS -> NHIS Substituting map 1HIS -> CHIS for 1HIS -> CHIS Substituting map 0GUA -> DG5 for 0GUA -> DG5 Substituting map 1GUA -> DG3 for 1GUA -> DG3 Substituting map GUA -> DG for GUA -> DG Substituting map 0ADE -> DA5 for 0ADE -> DA5 Substituting map 1ADE -> DA3 for 1ADE -> DA3 Substituting map ADE -> DA for ADE -> DA Substituting map 0CYT -> DC5 for 0CYT -> DC5 Substituting map 1CYT -> DC3 for 1CYT -> DC3 Substituting map CYT -> DC for CYT -> DC Substituting map 0THY -> DT5 for 0THY -> DT5 Substituting map 1THY -> DT3 for 1THY -> DT3 Substituting map THY -> DT for THY -> DT Substituting map 0G -> DG5 for 0G -> DG5 Substituting map 1G -> DG3 for 1G -> DG3 Substituting map G -> DG for G -> DG Substituting map GN -> DGN for GN -> DGN Substituting map 0A -> DA5 for 0A -> DA5 Substituting map 1A -> DA3 for 1A -> DA3 Substituting map A -> DA for A -> DA Substituting map AN -> DAN for AN -> DAN Substituting map 0C -> DC5 for 0C -> DC5 Substituting map 1C -> DC3 for 1C -> DC3 Substituting map C -> DC for C -> DC Substituting map CN -> DCN for CN -> DCN Substituting map 0T -> DT5 for 0T -> DT5 Substituting map 1T -> DT3 for 1T -> DT3 Substituting map T -> DT for T -> DT Substituting map TN -> DTN for TN -> DTN Substituting map 0C5 -> DC5 for 0C5 -> DC5 Substituting map 0G5 -> DG5 for 0G5 -> DG5 Substituting map 0A5 -> DA5 for 0A5 -> DA5 Substituting map 0T5 -> DT5 for 0T5 -> DT5 Substituting map 1C3 -> DC3 for 1C3 -> DC3 Substituting map 1G3 -> DG3 for 1G3 -> DG3 Substituting map 1A3 -> DA3 for 1A3 -> DA3 Substituting map 1T3 -> DT3 for 1T3 -> DT3 >>>> >>>> addPdbAtomMap { >>>> { "O5*" "O5'" } >>>> { "C5*" "C5'" } >>>> { "C4*" "C4'" } >>>> { "O4*" "O4'" } >>>> { "C3*" "C3'" } >>>> { "O3*" "O3'" } >>>> { "C2*" "C2'" } >>>> { "C1*" "C1'" } >>>> { "C5M" "C7" } >>>> { "H1*" "H1'" } >>>> { "H2*1" "H2'1" } >>>> { "H2*2" "H2'2" } >>>> { "H3*" "H3'" } >>>> { "H4*" "H4'" } >>>> { "H5*1" "H5'1" } >>>> { "H5*2" "H5'2" } >>>> # old ff atom names -> new >>>> { "O1'" "O4'" } >>>> { "OA" "O1P" } >>>> { "OB" "O2P" } >>>> } Substituting map O5* -> O5' for O5* -> O5' Substituting map C5* -> C5' for C5* -> C5' Substituting map C4* -> C4' for C4* -> C4' Substituting map O4* -> O4' for O4* -> O4' Substituting map C3* -> C3' for C3* -> C3' Substituting map O3* -> O3' for O3* -> O3' Substituting map C2* -> C2' for C2* -> C2' Substituting map C1* -> C1' for C1* -> C1' Substituting map C5M -> C7 for C5M -> C7 Substituting map H1* -> H1' for H1* -> H1' Substituting map H2*1 -> H2'1 for H2*1 -> H2'1 Substituting map H2*2 -> H2'2 for H2*2 -> H2'2 Substituting map H3* -> H3' for H3* -> H3' Substituting map H4* -> H4' for H4* -> H4' Substituting map H5*1 -> H5'1 for H5*1 -> H5'1 Substituting map H5*2 -> H5'2 for H5*2 -> H5'2 Substituting map O1' -> O4' for O1' -> O4' Substituting map OA -> O1P for OA -> O1P Substituting map OB -> O2P for OB -> O2P >>>> >>>> >>>> # >>>> # assumed that most often proteins use HIE >>>> # >>>> NHIS = NHIE >>>> HIS = HIE >>>> CHIS = CHIE >>> >>> loadamberparams /nfs/01/osu6030/libs/CY3.frcmod Loading parameters: /nfs/01/osu6030/libs/CY3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/CY3.lib Loading library: /nfs/01/osu6030/libs/CY3.lib Loading: CY3 >>> loadamberparams /nfs/01/osu6030/libs/LY3.frcmod Loading parameters: /nfs/01/osu6030/libs/LY3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/LY3.lib Loading library: /nfs/01/osu6030/libs/LY3.lib Loading: LY3 >>> loadamberparams /nfs/01/osu6030/libs/linkers/LK0.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK0.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/linkers/LK0.lib Loading library: /nfs/01/osu6030/libs/linkers/LK0.lib Loading: LK0 >>> loadamberparams /nfs/01/osu6030/libs/linkers/LK1.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK1.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/linkers/LK1.lib Loading library: /nfs/01/osu6030/libs/linkers/LK1.lib Loading: LK1 >>> loadamberparams /nfs/01/osu6030/libs/linkers/LK2.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/linkers/LK2.lib Loading library: /nfs/01/osu6030/libs/linkers/LK2.lib Loading: LK2 >>> loadamberparams /nfs/01/osu6030/libs/linkers/LK3.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/linkers/LK3.lib Loading library: /nfs/01/osu6030/libs/linkers/LK3.lib Loading: LK3 >>> loadamberparams /nfs/01/osu6030/libs/linkers/LK4.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK4.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/linkers/LK4.lib Loading library: /nfs/01/osu6030/libs/linkers/LK4.lib Loading: LK4 >>> loadamberparams /nfs/01/osu6030/libs/linkers/LK5.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK5.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/linkers/LK5.lib Loading library: /nfs/01/osu6030/libs/linkers/LK5.lib Loading: LK5 >>> loadamberparams /nfs/01/osu6030/libs/linkers/PG1.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG1.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/linkers/PG1.lib Loading library: /nfs/01/osu6030/libs/linkers/PG1.lib Loading: PG1 >>> loadamberparams /nfs/01/osu6030/libs/linkers/PG2.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/linkers/PG2.lib Loading library: /nfs/01/osu6030/libs/linkers/PG2.lib Loading: PG2 >>> loadamberparams /nfs/01/osu6030/libs/linkers/PG3.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/linkers/PG3.lib Loading library: /nfs/01/osu6030/libs/linkers/PG3.lib Loading: PG3 >>> loadamberparams /nfs/01/osu6030/libs/linkers/PG4.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG4.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/linkers/PG4.lib Loading library: /nfs/01/osu6030/libs/linkers/PG4.lib Loading: PG4 >>> loadamberparams /nfs/01/osu6030/libs/linkers/PG5.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/PG5.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/linkers/PG5.lib Loading library: /nfs/01/osu6030/libs/linkers/PG5.lib Loading: PG5 >>> loadamberparams /nfs/01/osu6030/libs/TAMs/4S0.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S0.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/TAMs/4S0.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S0.lib Loading: 4S0 >>> loadamberparams /nfs/01/osu6030/libs/TAMs/4S1.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S1.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/TAMs/4S1.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S1.lib Loading: 4S1 >>> loadamberparams /nfs/01/osu6030/libs/TAMs/4S2.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/TAMs/4S2.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S2.lib Loading: 4S2 >>> loadamberparams /nfs/01/osu6030/libs/TAMs/4S3.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/TAMs/4S3.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S3.lib Loading: 4S3 >>> loadamberparams /nfs/01/osu6030/libs/TAMs/4O0.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4O0.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/TAMs/4O0.lib Loading library: /nfs/01/osu6030/libs/TAMs/4O0.lib Loading: 4O0 >>> loadamberparams /nfs/01/osu6030/libs/TAMs/4O1.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4O1.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/TAMs/4O1.lib Loading library: /nfs/01/osu6030/libs/TAMs/4O1.lib Loading: 4O1 >>> loadamberparams /nfs/01/osu6030/libs/TAMs/4O2.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4O2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/TAMs/4O2.lib Loading library: /nfs/01/osu6030/libs/TAMs/4O2.lib Loading: 4O2 >>> loadamberparams /nfs/01/osu6030/libs/TAMs/4O3.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4O3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadOff /nfs/01/osu6030/libs/TAMs/4O3.lib Loading library: /nfs/01/osu6030/libs/TAMs/4O3.lib Loading: 4O3 >>> loadamberparams /nfs/01/osu6030/libs/linkers/linktoCYS.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/linktoCYS.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >>> loadamberparams /nfs/01/osu6030/libs/linkers/linktoLYS.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/linktoLYS.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here >> >> >> p = loadpdb test.pdb Loading PDB file: ./test.pdb Enter zPdbReadScan from call depth 0. Exit zPdbReadScan from call depth 0. Matching PDB residue names to LEaP variables. Mapped residue ILE, term: Terminal/beginning, seq. number: 0 to: NILE. (Residue 1: ILE, Nonterminal, was not found in name map.) (Residue 2: ILE, Nonterminal, was not found in name map.) (Residue 3: ALA, Nonterminal, was not found in name map.) (Residue 4: THR, Nonterminal, was not found in name map.) (Residue 5: LYS, Nonterminal, was not found in name map.) (Residue 6: ASN, Nonterminal, was not found in name map.) (Residue 7: GLY, Nonterminal, was not found in name map.) (Residue 8: LYS, Nonterminal, was not found in name map.) (Residue 9: VAL, Nonterminal, was not found in name map.) (Residue 10: ARG, Nonterminal, was not found in name map.) (Residue 11: GLY, Nonterminal, was not found in name map.) (Residue 12: MET, Nonterminal, was not found in name map.) (Residue 13: GLN, Nonterminal, was not found in name map.) (Residue 14: LEU, Nonterminal, was not found in name map.) (Residue 15: THR, Nonterminal, was not found in name map.) (Residue 16: VAL, Nonterminal, was not found in name map.) (Residue 17: PHE, Nonterminal, was not found in name map.) (Residue 18: GLY, Nonterminal, was not found in name map.) (Residue 19: GLY, Nonterminal, was not found in name map.) (Residue 20: THR, Nonterminal, was not found in name map.) (Residue 21: VAL, Nonterminal, was not found in name map.) (Residue 22: THR, Nonterminal, was not found in name map.) (Residue 23: ALA, Nonterminal, was not found in name map.) (Residue 24: PHE, Nonterminal, was not found in name map.) (Residue 25: LEU, Nonterminal, was not found in name map.) (Residue 26: GLY, Nonterminal, was not found in name map.) (Residue 27: ILE, Nonterminal, was not found in name map.) (Residue 28: PRO, Nonterminal, was not found in name map.) (Residue 29: TYR, Nonterminal, was not found in name map.) (Residue 30: ALA, Nonterminal, was not found in name map.) (Residue 31: GLN, Nonterminal, was not found in name map.) (Residue 32: PRO, Nonterminal, was not found in name map.) (Residue 33: PRO, Nonterminal, was not found in name map.) (Residue 34: LEU, Nonterminal, was not found in name map.) (Residue 35: GLY, Nonterminal, was not found in name map.) (Residue 36: ARG, Nonterminal, was not found in name map.) (Residue 37: LEU, Nonterminal, was not found in name map.) (Residue 38: ARG, Nonterminal, was not found in name map.) (Residue 39: PHE, Nonterminal, was not found in name map.) (Residue 40: LYS, Nonterminal, was not found in name map.) (Residue 41: LYS, Nonterminal, was not found in name map.) (Residue 42: PRO, Nonterminal, was not found in name map.) (Residue 43: GLN, Nonterminal, was not found in name map.) (Residue 44: SER, Nonterminal, was not found in name map.) (Residue 45: LEU, Nonterminal, was not found in name map.) (Residue 46: THR, Nonterminal, was not found in name map.) (Residue 47: LYS, Nonterminal, was not found in name map.) (Residue 48: TRP, Nonterminal, was not found in name map.) (Residue 49: SER, Nonterminal, was not found in name map.) (Residue 50: ASP, Nonterminal, was not found in name map.) (Residue 51: ILE, Nonterminal, was not found in name map.) (Residue 52: TRP, Nonterminal, was not found in name map.) (Residue 53: ASN, Nonterminal, was not found in name map.) (Residue 54: ALA, Nonterminal, was not found in name map.) (Residue 55: THR, Nonterminal, was not found in name map.) (Residue 56: LYS, Nonterminal, was not found in name map.) (Residue 57: TYR, Nonterminal, was not found in name map.) (Residue 58: ALA, Nonterminal, was not found in name map.) (Residue 59: ASN, Nonterminal, was not found in name map.) (Residue 60: SER, Nonterminal, was not found in name map.) (Residue 61: CYX, Nonterminal, was not found in name map.) (Residue 62: CY3, Nonterminal, was not found in name map.) (Residue 63: GLN, Nonterminal, was not found in name map.) (Residue 64: ASN, Nonterminal, was not found in name map.) (Residue 65: ILE, Nonterminal, was not found in name map.) (Residue 66: ASP, Nonterminal, was not found in name map.) (Residue 67: GLN, Nonterminal, was not found in name map.) (Residue 68: SER, Nonterminal, was not found in name map.) (Residue 69: PHE, Nonterminal, was not found in name map.) (Residue 70: PRO, Nonterminal, was not found in name map.) (Residue 71: GLY, Nonterminal, was not found in name map.) (Residue 72: PHE, Nonterminal, was not found in name map.) (Residue 73: HID, Nonterminal, was not found in name map.) (Residue 74: GLY, Nonterminal, was not found in name map.) (Residue 75: SER, Nonterminal, was not found in name map.) (Residue 76: GLU, Nonterminal, was not found in name map.) (Residue 77: MET, Nonterminal, was not found in name map.) (Residue 78: TRP, Nonterminal, was not found in name map.) (Residue 79: ASN, Nonterminal, was not found in name map.) (Residue 80: PRO, Nonterminal, was not found in name map.) (Residue 81: ASN, Nonterminal, was not found in name map.) (Residue 82: THR, Nonterminal, was not found in name map.) (Residue 83: ASP, Nonterminal, was not found in name map.) (Residue 84: LEU, Nonterminal, was not found in name map.) (Residue 85: SER, Nonterminal, was not found in name map.) (Residue 86: GLU, Nonterminal, was not found in name map.) (Residue 87: ASP, Nonterminal, was not found in name map.) (Residue 88: CYX, Nonterminal, was not found in name map.) (Residue 89: LEU, Nonterminal, was not found in name map.) (Residue 90: TYR, Nonterminal, was not found in name map.) (Residue 91: LEU, Nonterminal, was not found in name map.) (Residue 92: ASN, Nonterminal, was not found in name map.) (Residue 93: VAL, Nonterminal, was not found in name map.) (Residue 94: TRP, Nonterminal, was not found in name map.) (Residue 95: ILE, Nonterminal, was not found in name map.) (Residue 96: PRO, Nonterminal, was not found in name map.) (Residue 97: ALA, Nonterminal, was not found in name map.) (Residue 98: PRO, Nonterminal, was not found in name map.) (Residue 99: LYS, Nonterminal, was not found in name map.) (Residue 100: PRO, Nonterminal, was not found in name map.) (Residue 101: LYS, Nonterminal, was not found in name map.) (Residue 102: ASN, Nonterminal, was not found in name map.) (Residue 103: ALA, Nonterminal, was not found in name map.) (Residue 104: THR, Nonterminal, was not found in name map.) (Residue 105: VAL, Nonterminal, was not found in name map.) (Residue 106: LEU, Nonterminal, was not found in name map.) (Residue 107: ILE, Nonterminal, was not found in name map.) (Residue 108: TRP, Nonterminal, was not found in name map.) (Residue 109: ILE, Nonterminal, was not found in name map.) (Residue 110: TYR, Nonterminal, was not found in name map.) (Residue 111: GLY, Nonterminal, was not found in name map.) (Residue 112: GLY, Nonterminal, was not found in name map.) (Residue 113: GLY, Nonterminal, was not found in name map.) (Residue 114: PHE, Nonterminal, was not found in name map.) (Residue 115: GLN, Nonterminal, was not found in name map.) (Residue 116: THR, Nonterminal, was not found in name map.) (Residue 117: GLY, Nonterminal, was not found in name map.) (Residue 118: THR, Nonterminal, was not found in name map.) (Residue 119: SER, Nonterminal, was not found in name map.) (Residue 120: SER, Nonterminal, was not found in name map.) (Residue 121: LEU, Nonterminal, was not found in name map.) (Residue 122: HID, Nonterminal, was not found in name map.) (Residue 123: VAL, Nonterminal, was not found in name map.) (Residue 124: TYR, Nonterminal, was not found in name map.) (Residue 125: ASP, Nonterminal, was not found in name map.) (Residue 126: GLY, Nonterminal, was not found in name map.) (Residue 127: LYS, Nonterminal, was not found in name map.) (Residue 128: PHE, Nonterminal, was not found in name map.) (Residue 129: LEU, Nonterminal, was not found in name map.) (Residue 130: ALA, Nonterminal, was not found in name map.) (Residue 131: ARG, Nonterminal, was not found in name map.) (Residue 132: VAL, Nonterminal, was not found in name map.) (Residue 133: GLU, Nonterminal, was not found in name map.) (Residue 134: ARG, Nonterminal, was not found in name map.) (Residue 135: VAL, Nonterminal, was not found in name map.) (Residue 136: ILE, Nonterminal, was not found in name map.) (Residue 137: VAL, Nonterminal, was not found in name map.) (Residue 138: VAL, Nonterminal, was not found in name map.) (Residue 139: SER, Nonterminal, was not found in name map.) (Residue 140: MET, Nonterminal, was not found in name map.) (Residue 141: ASN, Nonterminal, was not found in name map.) (Residue 142: TYR, Nonterminal, was not found in name map.) (Residue 143: ARG, Nonterminal, was not found in name map.) (Residue 144: VAL, Nonterminal, was not found in name map.) (Residue 145: GLY, Nonterminal, was not found in name map.) (Residue 146: ALA, Nonterminal, was not found in name map.) (Residue 147: LEU, Nonterminal, was not found in name map.) (Residue 148: GLY, Nonterminal, was not found in name map.) (Residue 149: PHE, Nonterminal, was not found in name map.) (Residue 150: LEU, Nonterminal, was not found in name map.) (Residue 151: ALA, Nonterminal, was not found in name map.) (Residue 152: LEU, Nonterminal, was not found in name map.) (Residue 153: PRO, Nonterminal, was not found in name map.) (Residue 154: GLY, Nonterminal, was not found in name map.) (Residue 155: ASN, Nonterminal, was not found in name map.) (Residue 156: PRO, Nonterminal, was not found in name map.) (Residue 157: GLU, Nonterminal, was not found in name map.) (Residue 158: ALA, Nonterminal, was not found in name map.) (Residue 159: PRO, Nonterminal, was not found in name map.) (Residue 160: GLY, Nonterminal, was not found in name map.) (Residue 161: ASN, Nonterminal, was not found in name map.) (Residue 162: MET, Nonterminal, was not found in name map.) (Residue 163: GLY, Nonterminal, was not found in name map.) (Residue 164: LEU, Nonterminal, was not found in name map.) (Residue 165: PHE, Nonterminal, was not found in name map.) (Residue 166: ASP, Nonterminal, was not found in name map.) (Residue 167: GLN, Nonterminal, was not found in name map.) (Residue 168: GLN, Nonterminal, was not found in name map.) (Residue 169: LEU, Nonterminal, was not found in name map.) (Residue 170: ALA, Nonterminal, was not found in name map.) (Residue 171: LEU, Nonterminal, was not found in name map.) (Residue 172: GLN, Nonterminal, was not found in name map.) (Residue 173: TRP, Nonterminal, was not found in name map.) (Residue 174: VAL, Nonterminal, was not found in name map.) (Residue 175: GLN, Nonterminal, was not found in name map.) (Residue 176: LYS, Nonterminal, was not found in name map.) (Residue 177: ASN, Nonterminal, was not found in name map.) (Residue 178: ILE, Nonterminal, was not found in name map.) (Residue 179: ALA, Nonterminal, was not found in name map.) (Residue 180: ALA, Nonterminal, was not found in name map.) (Residue 181: PHE, Nonterminal, was not found in name map.) (Residue 182: GLY, Nonterminal, was not found in name map.) (Residue 183: GLY, Nonterminal, was not found in name map.) (Residue 184: ASN, Nonterminal, was not found in name map.) (Residue 185: PRO, Nonterminal, was not found in name map.) (Residue 186: LYS, Nonterminal, was not found in name map.) (Residue 187: SER, Nonterminal, was not found in name map.) (Residue 188: VAL, Nonterminal, was not found in name map.) (Residue 189: THR, Nonterminal, was not found in name map.) (Residue 190: LEU, Nonterminal, was not found in name map.) (Residue 191: PHE, Nonterminal, was not found in name map.) (Residue 192: GLY, Nonterminal, was not found in name map.) (Residue 193: GLU, Nonterminal, was not found in name map.) (Residue 194: SER, Nonterminal, was not found in name map.) (Residue 195: ALA, Nonterminal, was not found in name map.) (Residue 196: GLY, Nonterminal, was not found in name map.) (Residue 197: ALA, Nonterminal, was not found in name map.) (Residue 198: ALA, Nonterminal, was not found in name map.) (Residue 199: SER, Nonterminal, was not found in name map.) (Residue 200: VAL, Nonterminal, was not found in name map.) (Residue 201: SER, Nonterminal, was not found in name map.) (Residue 202: LEU, Nonterminal, was not found in name map.) (Residue 203: HID, Nonterminal, was not found in name map.) (Residue 204: LEU, Nonterminal, was not found in name map.) (Residue 205: LEU, Nonterminal, was not found in name map.) (Residue 206: SER, Nonterminal, was not found in name map.) (Residue 207: PRO, Nonterminal, was not found in name map.) (Residue 208: GLY, Nonterminal, was not found in name map.) (Residue 209: SER, Nonterminal, was not found in name map.) (Residue 210: HID, Nonterminal, was not found in name map.) (Residue 211: SER, Nonterminal, was not found in name map.) (Residue 212: LEU, Nonterminal, was not found in name map.) (Residue 213: PHE, Nonterminal, was not found in name map.) (Residue 214: THR, Nonterminal, was not found in name map.) (Residue 215: ARG, Nonterminal, was not found in name map.) (Residue 216: ALA, Nonterminal, was not found in name map.) (Residue 217: ILE, Nonterminal, was not found in name map.) (Residue 218: LEU, Nonterminal, was not found in name map.) (Residue 219: GLN, Nonterminal, was not found in name map.) (Residue 220: SER, Nonterminal, was not found in name map.) (Residue 221: GLY, Nonterminal, was not found in name map.) (Residue 222: SER, Nonterminal, was not found in name map.) (Residue 223: PHE, Nonterminal, was not found in name map.) (Residue 224: ASN, Nonterminal, was not found in name map.) (Residue 225: ALA, Nonterminal, was not found in name map.) (Residue 226: PRO, Nonterminal, was not found in name map.) (Residue 227: TRP, Nonterminal, was not found in name map.) (Residue 228: ALA, Nonterminal, was not found in name map.) (Residue 229: VAL, Nonterminal, was not found in name map.) (Residue 230: THR, Nonterminal, was not found in name map.) (Residue 231: SER, Nonterminal, was not found in name map.) (Residue 232: LEU, Nonterminal, was not found in name map.) (Residue 233: TYR, Nonterminal, was not found in name map.) (Residue 234: GLU, Nonterminal, was not found in name map.) (Residue 235: ALA, Nonterminal, was not found in name map.) (Residue 236: ARG, Nonterminal, was not found in name map.) (Residue 237: ASN, Nonterminal, was not found in name map.) (Residue 238: ARG, Nonterminal, was not found in name map.) (Residue 239: THR, Nonterminal, was not found in name map.) (Residue 240: LEU, Nonterminal, was not found in name map.) (Residue 241: ASN, Nonterminal, was not found in name map.) (Residue 242: LEU, Nonterminal, was not found in name map.) (Residue 243: ALA, Nonterminal, was not found in name map.) (Residue 244: LYS, Nonterminal, was not found in name map.) (Residue 245: LEU, Nonterminal, was not found in name map.) (Residue 246: THR, Nonterminal, was not found in name map.) (Residue 247: GLY, Nonterminal, was not found in name map.) (Residue 248: CYX, Nonterminal, was not found in name map.) (Residue 249: SER, Nonterminal, was not found in name map.) (Residue 250: ARG, Nonterminal, was not found in name map.) (Residue 251: GLU, Nonterminal, was not found in name map.) (Residue 252: ASN, Nonterminal, was not found in name map.) (Residue 253: GLU, Nonterminal, was not found in name map.) (Residue 254: THR, Nonterminal, was not found in name map.) (Residue 255: GLU, Nonterminal, was not found in name map.) (Residue 256: ILE, Nonterminal, was not found in name map.) (Residue 257: ILE, Nonterminal, was not found in name map.) (Residue 258: LYS, Nonterminal, was not found in name map.) (Residue 259: CYX, Nonterminal, was not found in name map.) (Residue 260: LEU, Nonterminal, was not found in name map.) (Residue 261: ARG, Nonterminal, was not found in name map.) (Residue 262: ASN, Nonterminal, was not found in name map.) (Residue 263: LYS, Nonterminal, was not found in name map.) (Residue 264: ASP, Nonterminal, was not found in name map.) (Residue 265: PRO, Nonterminal, was not found in name map.) (Residue 266: GLN, Nonterminal, was not found in name map.) (Residue 267: GLU, Nonterminal, was not found in name map.) (Residue 268: ILE, Nonterminal, was not found in name map.) (Residue 269: LEU, Nonterminal, was not found in name map.) (Residue 270: LEU, Nonterminal, was not found in name map.) (Residue 271: ASN, Nonterminal, was not found in name map.) (Residue 272: GLU, Nonterminal, was not found in name map.) (Residue 273: ALA, Nonterminal, was not found in name map.) (Residue 274: PHE, Nonterminal, was not found in name map.) (Residue 275: VAL, Nonterminal, was not found in name map.) (Residue 276: VAL, Nonterminal, was not found in name map.) (Residue 277: PRO, Nonterminal, was not found in name map.) (Residue 278: TYR, Nonterminal, was not found in name map.) (Residue 279: GLY, Nonterminal, was not found in name map.) (Residue 280: THR, Nonterminal, was not found in name map.) (Residue 281: PRO, Nonterminal, was not found in name map.) (Residue 282: LEU, Nonterminal, was not found in name map.) (Residue 283: SER, Nonterminal, was not found in name map.) (Residue 284: VAL, Nonterminal, was not found in name map.) (Residue 285: ASN, Nonterminal, was not found in name map.) (Residue 286: PHE, Nonterminal, was not found in name map.) (Residue 287: GLY, Nonterminal, was not found in name map.) (Residue 288: PRO, Nonterminal, was not found in name map.) (Residue 289: THR, Nonterminal, was not found in name map.) (Residue 290: VAL, Nonterminal, was not found in name map.) (Residue 291: ASP, Nonterminal, was not found in name map.) (Residue 292: GLY, Nonterminal, was not found in name map.) (Residue 293: ASP, Nonterminal, was not found in name map.) (Residue 294: PHE, Nonterminal, was not found in name map.) (Residue 295: LEU, Nonterminal, was not found in name map.) (Residue 296: THR, Nonterminal, was not found in name map.) (Residue 297: ASP, Nonterminal, was not found in name map.) (Residue 298: MET, Nonterminal, was not found in name map.) (Residue 299: PRO, Nonterminal, was not found in name map.) (Residue 300: ASP, Nonterminal, was not found in name map.) (Residue 301: ILE, Nonterminal, was not found in name map.) (Residue 302: LEU, Nonterminal, was not found in name map.) (Residue 303: LEU, Nonterminal, was not found in name map.) (Residue 304: GLU, Nonterminal, was not found in name map.) (Residue 305: LEU, Nonterminal, was not found in name map.) (Residue 306: GLY, Nonterminal, was not found in name map.) (Residue 307: GLN, Nonterminal, was not found in name map.) (Residue 308: PHE, Nonterminal, was not found in name map.) (Residue 309: LYS, Nonterminal, was not found in name map.) (Residue 310: LYS, Nonterminal, was not found in name map.) (Residue 311: THR, Nonterminal, was not found in name map.) (Residue 312: GLN, Nonterminal, was not found in name map.) (Residue 313: ILE, Nonterminal, was not found in name map.) (Residue 314: LEU, Nonterminal, was not found in name map.) (Residue 315: VAL, Nonterminal, was not found in name map.) (Residue 316: GLY, Nonterminal, was not found in name map.) (Residue 317: VAL, Nonterminal, was not found in name map.) (Residue 318: ASN, Nonterminal, was not found in name map.) (Residue 319: LYS, Nonterminal, was not found in name map.) (Residue 320: ASP, Nonterminal, was not found in name map.) (Residue 321: GLU, Nonterminal, was not found in name map.) (Residue 322: GLY, Nonterminal, was not found in name map.) (Residue 323: THR, Nonterminal, was not found in name map.) (Residue 324: ALA, Nonterminal, was not found in name map.) (Residue 325: PHE, Nonterminal, was not found in name map.) (Residue 326: LEU, Nonterminal, was not found in name map.) (Residue 327: VAL, Nonterminal, was not found in name map.) (Residue 328: TYR, Nonterminal, was not found in name map.) (Residue 329: GLY, Nonterminal, was not found in name map.) (Residue 330: ALA, Nonterminal, was not found in name map.) (Residue 331: PRO, Nonterminal, was not found in name map.) (Residue 332: GLY, Nonterminal, was not found in name map.) (Residue 333: PHE, Nonterminal, was not found in name map.) (Residue 334: SER, Nonterminal, was not found in name map.) (Residue 335: LYS, Nonterminal, was not found in name map.) (Residue 336: ASP, Nonterminal, was not found in name map.) (Residue 337: ASN, Nonterminal, was not found in name map.) (Residue 338: ASN, Nonterminal, was not found in name map.) (Residue 339: SER, Nonterminal, was not found in name map.) (Residue 340: ILE, Nonterminal, was not found in name map.) (Residue 341: ILE, Nonterminal, was not found in name map.) (Residue 342: THR, Nonterminal, was not found in name map.) (Residue 343: ARG, Nonterminal, was not found in name map.) (Residue 344: LYS, Nonterminal, was not found in name map.) (Residue 345: GLU, Nonterminal, was not found in name map.) (Residue 346: PHE, Nonterminal, was not found in name map.) (Residue 347: GLN, Nonterminal, was not found in name map.) (Residue 348: GLU, Nonterminal, was not found in name map.) (Residue 349: GLY, Nonterminal, was not found in name map.) (Residue 350: LEU, Nonterminal, was not found in name map.) (Residue 351: LYS, Nonterminal, was not found in name map.) (Residue 352: ILE, Nonterminal, was not found in name map.) (Residue 353: PHE, Nonterminal, was not found in name map.) (Residue 354: PHE, Nonterminal, was not found in name map.) (Residue 355: PRO, Nonterminal, was not found in name map.) (Residue 356: GLY, Nonterminal, was not found in name map.) (Residue 357: VAL, Nonterminal, was not found in name map.) (Residue 358: SER, Nonterminal, was not found in name map.) (Residue 359: GLU, Nonterminal, was not found in name map.) (Residue 360: PHE, Nonterminal, was not found in name map.) (Residue 361: GLY, Nonterminal, was not found in name map.) (Residue 362: LYS, Nonterminal, was not found in name map.) (Residue 363: GLU, Nonterminal, was not found in name map.) (Residue 364: SER, Nonterminal, was not found in name map.) (Residue 365: ILE, Nonterminal, was not found in name map.) (Residue 366: LEU, Nonterminal, was not found in name map.) (Residue 367: PHE, Nonterminal, was not found in name map.) (Residue 368: HID, Nonterminal, was not found in name map.) (Residue 369: TYR, Nonterminal, was not found in name map.) (Residue 370: THR, Nonterminal, was not found in name map.) (Residue 371: ASP, Nonterminal, was not found in name map.) (Residue 372: TRP, Nonterminal, was not found in name map.) (Residue 373: VAL, Nonterminal, was not found in name map.) (Residue 374: ASP, Nonterminal, was not found in name map.) (Residue 375: ASP, Nonterminal, was not found in name map.) (Residue 376: GLN, Nonterminal, was not found in name map.) (Residue 377: ARG, Nonterminal, was not found in name map.) (Residue 378: PRO, Nonterminal, was not found in name map.) (Residue 379: GLU, Nonterminal, was not found in name map.) (Residue 380: ASN, Nonterminal, was not found in name map.) (Residue 381: TYR, Nonterminal, was not found in name map.) (Residue 382: ARG, Nonterminal, was not found in name map.) (Residue 383: GLU, Nonterminal, was not found in name map.) (Residue 384: ALA, Nonterminal, was not found in name map.) (Residue 385: LEU, Nonterminal, was not found in name map.) (Residue 386: GLY, Nonterminal, was not found in name map.) (Residue 387: ASP, Nonterminal, was not found in name map.) (Residue 388: VAL, Nonterminal, was not found in name map.) (Residue 389: VAL, Nonterminal, was not found in name map.) (Residue 390: GLY, Nonterminal, was not found in name map.) (Residue 391: ASP, Nonterminal, was not found in name map.) (Residue 392: TYR, Nonterminal, was not found in name map.) (Residue 393: ASN, Nonterminal, was not found in name map.) (Residue 394: PHE, Nonterminal, was not found in name map.) (Residue 395: ILE, Nonterminal, was not found in name map.) (Residue 396: CYX, Nonterminal, was not found in name map.) (Residue 397: PRO, Nonterminal, was not found in name map.) (Residue 398: ALA, Nonterminal, was not found in name map.) (Residue 399: LEU, Nonterminal, was not found in name map.) (Residue 400: GLU, Nonterminal, was not found in name map.) (Residue 401: PHE, Nonterminal, was not found in name map.) (Residue 402: THR, Nonterminal, was not found in name map.) (Residue 403: LYS, Nonterminal, was not found in name map.) (Residue 404: LYS, Nonterminal, was not found in name map.) (Residue 405: PHE, Nonterminal, was not found in name map.) (Residue 406: SER, Nonterminal, was not found in name map.) (Residue 407: GLU, Nonterminal, was not found in name map.) (Residue 408: TRP, Nonterminal, was not found in name map.) (Residue 409: GLY, Nonterminal, was not found in name map.) (Residue 410: ASN, Nonterminal, was not found in name map.) (Residue 411: ASN, Nonterminal, was not found in name map.) (Residue 412: ALA, Nonterminal, was not found in name map.) (Residue 413: PHE, Nonterminal, was not found in name map.) (Residue 414: PHE, Nonterminal, was not found in name map.) (Residue 415: TYR, Nonterminal, was not found in name map.) (Residue 416: TYR, Nonterminal, was not found in name map.) (Residue 417: PHE, Nonterminal, was not found in name map.) (Residue 418: GLU, Nonterminal, was not found in name map.) (Residue 419: HIE, Nonterminal, was not found in name map.) (Residue 420: ARG, Nonterminal, was not found in name map.) (Residue 421: SER, Nonterminal, was not found in name map.) (Residue 422: SER, Nonterminal, was not found in name map.) (Residue 423: LYS, Nonterminal, was not found in name map.) (Residue 424: LEU, Nonterminal, was not found in name map.) (Residue 425: PRO, Nonterminal, was not found in name map.) (Residue 426: TRP, Nonterminal, was not found in name map.) (Residue 427: PRO, Nonterminal, was not found in name map.) (Residue 428: GLU, Nonterminal, was not found in name map.) (Residue 429: TRP, Nonterminal, was not found in name map.) (Residue 430: MET, Nonterminal, was not found in name map.) (Residue 431: GLY, Nonterminal, was not found in name map.) (Residue 432: VAL, Nonterminal, was not found in name map.) (Residue 433: MET, Nonterminal, was not found in name map.) (Residue 434: HID, Nonterminal, was not found in name map.) (Residue 435: GLY, Nonterminal, was not found in name map.) (Residue 436: TYR, Nonterminal, was not found in name map.) (Residue 437: GLU, Nonterminal, was not found in name map.) (Residue 438: ILE, Nonterminal, was not found in name map.) (Residue 439: GLU, Nonterminal, was not found in name map.) (Residue 440: PHE, Nonterminal, was not found in name map.) (Residue 441: VAL, Nonterminal, was not found in name map.) (Residue 442: PHE, Nonterminal, was not found in name map.) (Residue 443: GLY, Nonterminal, was not found in name map.) (Residue 444: LEU, Nonterminal, was not found in name map.) (Residue 445: PRO, Nonterminal, was not found in name map.) (Residue 446: LEU, Nonterminal, was not found in name map.) (Residue 447: GLU, Nonterminal, was not found in name map.) (Residue 448: ARG, Nonterminal, was not found in name map.) (Residue 449: ARG, Nonterminal, was not found in name map.) (Residue 450: ASP, Nonterminal, was not found in name map.) (Residue 451: GLN, Nonterminal, was not found in name map.) (Residue 452: TYR, Nonterminal, was not found in name map.) (Residue 453: THR, Nonterminal, was not found in name map.) (Residue 454: LYS, Nonterminal, was not found in name map.) (Residue 455: ALA, Nonterminal, was not found in name map.) (Residue 456: GLU, Nonterminal, was not found in name map.) (Residue 457: GLU, Nonterminal, was not found in name map.) (Residue 458: ILE, Nonterminal, was not found in name map.) (Residue 459: LEU, Nonterminal, was not found in name map.) (Residue 460: SER, Nonterminal, was not found in name map.) (Residue 461: ARG, Nonterminal, was not found in name map.) (Residue 462: SER, Nonterminal, was not found in name map.) (Residue 463: ILE, Nonterminal, was not found in name map.) (Residue 464: VAL, Nonterminal, was not found in name map.) (Residue 465: LYS, Nonterminal, was not found in name map.) (Residue 466: ARG, Nonterminal, was not found in name map.) (Residue 467: TRP, Nonterminal, was not found in name map.) (Residue 468: ALA, Nonterminal, was not found in name map.) (Residue 469: ASN, Nonterminal, was not found in name map.) (Residue 470: PHE, Nonterminal, was not found in name map.) (Residue 471: ALA, Nonterminal, was not found in name map.) (Residue 472: LYS, Nonterminal, was not found in name map.) (Residue 473: TYR, Nonterminal, was not found in name map.) (Residue 474: GLY, Nonterminal, was not found in name map.) (Residue 475: ASN, Nonterminal, was not found in name map.) (Residue 476: PRO, Nonterminal, was not found in name map.) (Residue 477: GLN, Nonterminal, was not found in name map.) (Residue 478: GLU, Nonterminal, was not found in name map.) (Residue 479: THR, Nonterminal, was not found in name map.) (Residue 480: GLN, Nonterminal, was not found in name map.) (Residue 481: ASN, Nonterminal, was not found in name map.) (Residue 482: GLN, Nonterminal, was not found in name map.) (Residue 483: SER, Nonterminal, was not found in name map.) (Residue 484: THR, Nonterminal, was not found in name map.) (Residue 485: SER, Nonterminal, was not found in name map.) (Residue 486: TRP, Nonterminal, was not found in name map.) (Residue 487: PRO, Nonterminal, was not found in name map.) (Residue 488: VAL, Nonterminal, was not found in name map.) (Residue 489: PHE, Nonterminal, was not found in name map.) (Residue 490: LYS, Nonterminal, was not found in name map.) (Residue 491: SER, Nonterminal, was not found in name map.) (Residue 492: THR, Nonterminal, was not found in name map.) (Residue 493: GLU, Nonterminal, was not found in name map.) (Residue 494: GLN, Nonterminal, was not found in name map.) (Residue 495: LYS, Nonterminal, was not found in name map.) (Residue 496: TYR, Nonterminal, was not found in name map.) (Residue 497: LEU, Nonterminal, was not found in name map.) (Residue 498: THR, Nonterminal, was not found in name map.) (Residue 499: LEU, Nonterminal, was not found in name map.) (Residue 500: ASN, Nonterminal, was not found in name map.) (Residue 501: THR, Nonterminal, was not found in name map.) (Residue 502: GLU, Nonterminal, was not found in name map.) (Residue 503: SER, Nonterminal, was not found in name map.) (Residue 504: THR, Nonterminal, was not found in name map.) (Residue 505: ARG, Nonterminal, was not found in name map.) (Residue 506: ILE, Nonterminal, was not found in name map.) (Residue 507: MET, Nonterminal, was not found in name map.) (Residue 508: THR, Nonterminal, was not found in name map.) (Residue 509: LYS, Nonterminal, was not found in name map.) (Residue 510: LEU, Nonterminal, was not found in name map.) (Residue 511: ARG, Nonterminal, was not found in name map.) (Residue 512: ALA, Nonterminal, was not found in name map.) (Residue 513: GLN, Nonterminal, was not found in name map.) (Residue 514: GLN, Nonterminal, was not found in name map.) (Residue 515: CYX, Nonterminal, was not found in name map.) (Residue 516: ARG, Nonterminal, was not found in name map.) (Residue 517: PHE, Nonterminal, was not found in name map.) (Residue 518: TRP, Nonterminal, was not found in name map.) (Residue 519: THR, Nonterminal, was not found in name map.) (Residue 520: SER, Nonterminal, was not found in name map.) (Residue 521: PHE, Nonterminal, was not found in name map.) (Residue 522: PHE, Nonterminal, was not found in name map.) (Residue 523: PRO, Nonterminal, was not found in name map.) (Residue 524: LYS, Nonterminal, was not found in name map.) Mapped residue VAL, term: Terminal/last, seq. number: 525 to: CVAL. (Residue 526: HOH, Terminal/last, was not found in name map.) Joining NILE - ILE Joining ILE - ILE Joining ILE - ALA Joining ALA - THR Joining THR - LYS Joining LYS - ASN Joining ASN - GLY Joining GLY - LYS Joining LYS - VAL Joining VAL - ARG Joining ARG - GLY Joining GLY - MET Joining MET - GLN Joining GLN - LEU Joining LEU - THR Joining THR - VAL Joining VAL - PHE Joining PHE - GLY Joining GLY - GLY Joining GLY - THR Joining THR - VAL Joining VAL - THR Joining THR - ALA Joining ALA - PHE Joining PHE - LEU Joining LEU - GLY Joining GLY - ILE Joining ILE - PRO Joining PRO - TYR Joining TYR - ALA Joining ALA - GLN Joining GLN - PRO Joining PRO - PRO Joining PRO - LEU Joining LEU - GLY Joining GLY - ARG Joining ARG - LEU Joining LEU - ARG Joining ARG - PHE Joining PHE - LYS Joining LYS - LYS Joining LYS - PRO Joining PRO - GLN Joining GLN - SER Joining SER - LEU Joining LEU - THR Joining THR - LYS Joining LYS - TRP Joining TRP - SER Joining SER - ASP Joining ASP - ILE Joining ILE - TRP Joining TRP - ASN Joining ASN - ALA Joining ALA - THR Joining THR - LYS Joining LYS - TYR Joining TYR - ALA Joining ALA - ASN Joining ASN - SER Joining SER - CYX Joining CYX - CY3 Joining CY3 - GLN Joining GLN - ASN Joining ASN - ILE Joining ILE - ASP Joining ASP - GLN Joining GLN - SER Joining SER - PHE Joining PHE - PRO Joining PRO - GLY Joining GLY - PHE Joining PHE - HID Joining HID - GLY Joining GLY - SER Joining SER - GLU Joining GLU - MET Joining MET - TRP Joining TRP - ASN Joining ASN - PRO Joining PRO - ASN Joining ASN - THR Joining THR - ASP Joining ASP - LEU Joining LEU - SER Joining SER - GLU Joining GLU - ASP Joining ASP - CYX Joining CYX - LEU Joining LEU - TYR Joining TYR - LEU Joining LEU - ASN Joining ASN - VAL Joining VAL - TRP Joining TRP - ILE Joining ILE - PRO Joining PRO - ALA Joining ALA - PRO Joining PRO - LYS Joining LYS - PRO Joining PRO - LYS Joining LYS - ASN Joining ASN - ALA Joining ALA - THR Joining THR - VAL Joining VAL - LEU Joining LEU - ILE Joining ILE - TRP Joining TRP - ILE Joining ILE - TYR Joining TYR - GLY Joining GLY - GLY Joining GLY - GLY Joining GLY - PHE Joining PHE - GLN Joining GLN - THR Joining THR - GLY Joining GLY - THR Joining THR - SER Joining SER - SER Joining SER - LEU Joining LEU - HID Joining HID - VAL Joining VAL - TYR Joining TYR - ASP Joining ASP - GLY Joining GLY - LYS Joining LYS - PHE Joining PHE - LEU Joining LEU - ALA Joining ALA - ARG Joining ARG - VAL Joining VAL - GLU Joining GLU - ARG Joining ARG - VAL Joining VAL - ILE Joining ILE - VAL Joining VAL - VAL Joining VAL - SER Joining SER - MET Joining MET - ASN Joining ASN - TYR Joining TYR - ARG Joining ARG - VAL Joining VAL - GLY Joining GLY - ALA Joining ALA - LEU Joining LEU - GLY Joining GLY - PHE Joining PHE - LEU Joining LEU - ALA Joining ALA - LEU Joining LEU - PRO Joining PRO - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - GLU Joining GLU - ALA Joining ALA - PRO Joining PRO - GLY Joining GLY - ASN Joining ASN - MET Joining MET - GLY Joining GLY - LEU Joining LEU - PHE Joining PHE - ASP Joining ASP - GLN Joining GLN - GLN Joining GLN - LEU Joining LEU - ALA Joining ALA - LEU Joining LEU - GLN Joining GLN - TRP Joining TRP - VAL Joining VAL - GLN Joining GLN - LYS Joining LYS - ASN Joining ASN - ILE Joining ILE - ALA Joining ALA - ALA Joining ALA - PHE Joining PHE - GLY Joining GLY - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - LYS Joining LYS - SER Joining SER - VAL Joining VAL - THR Joining THR - LEU Joining LEU - PHE Joining PHE - GLY Joining GLY - GLU Joining GLU - SER Joining SER - ALA Joining ALA - GLY Joining GLY - ALA Joining ALA - ALA Joining ALA - SER Joining SER - VAL Joining VAL - SER Joining SER - LEU Joining LEU - HID Joining HID - LEU Joining LEU - LEU Joining LEU - SER Joining SER - PRO Joining PRO - GLY Joining GLY - SER Joining SER - HID Joining HID - SER Joining SER - LEU Joining LEU - PHE Joining PHE - THR Joining THR - ARG Joining ARG - ALA Joining ALA - ILE Joining ILE - LEU Joining LEU - GLN Joining GLN - SER Joining SER - GLY Joining GLY - SER Joining SER - PHE Joining PHE - ASN Joining ASN - ALA Joining ALA - PRO Joining PRO - TRP Joining TRP - ALA Joining ALA - VAL Joining VAL - THR Joining THR - SER Joining SER - LEU Joining LEU - TYR Joining TYR - GLU Joining GLU - ALA Joining ALA - ARG Joining ARG - ASN Joining ASN - ARG Joining ARG - THR Joining THR - LEU Joining LEU - ASN Joining ASN - LEU Joining LEU - ALA Joining ALA - LYS Joining LYS - LEU Joining LEU - THR Joining THR - GLY Joining GLY - CYX Joining CYX - SER Joining SER - ARG Joining ARG - GLU Joining GLU - ASN Joining ASN - GLU Joining GLU - THR Joining THR - GLU Joining GLU - ILE Joining ILE - ILE Joining ILE - LYS Joining LYS - CYX Joining CYX - LEU Joining LEU - ARG Joining ARG - ASN Joining ASN - LYS Joining LYS - ASP Joining ASP - PRO Joining PRO - GLN Joining GLN - GLU Joining GLU - ILE Joining ILE - LEU Joining LEU - LEU Joining LEU - ASN Joining ASN - GLU Joining GLU - ALA Joining ALA - PHE Joining PHE - VAL Joining VAL - VAL Joining VAL - PRO Joining PRO - TYR Joining TYR - GLY Joining GLY - THR Joining THR - PRO Joining PRO - LEU Joining LEU - SER Joining SER - VAL Joining VAL - ASN Joining ASN - PHE Joining PHE - GLY Joining GLY - PRO Joining PRO - THR Joining THR - VAL Joining VAL - ASP Joining ASP - GLY Joining GLY - ASP Joining ASP - PHE Joining PHE - LEU Joining LEU - THR Joining THR - ASP Joining ASP - MET Joining MET - PRO Joining PRO - ASP Joining ASP - ILE Joining ILE - LEU Joining LEU - LEU Joining LEU - GLU Joining GLU - LEU Joining LEU - GLY Joining GLY - GLN Joining GLN - PHE Joining PHE - LYS Joining LYS - LYS Joining LYS - THR Joining THR - GLN Joining GLN - ILE Joining ILE - LEU Joining LEU - VAL Joining VAL - GLY Joining GLY - VAL Joining VAL - ASN Joining ASN - LYS Joining LYS - ASP Joining ASP - GLU Joining GLU - GLY Joining GLY - THR Joining THR - ALA Joining ALA - PHE Joining PHE - LEU Joining LEU - VAL Joining VAL - TYR Joining TYR - GLY Joining GLY - ALA Joining ALA - PRO Joining PRO - GLY Joining GLY - PHE Joining PHE - SER Joining SER - LYS Joining LYS - ASP Joining ASP - ASN Joining ASN - ASN Joining ASN - SER Joining SER - ILE Joining ILE - ILE Joining ILE - THR Joining THR - ARG Joining ARG - LYS Joining LYS - GLU Joining GLU - PHE Joining PHE - GLN Joining GLN - GLU Joining GLU - GLY Joining GLY - LEU Joining LEU - LYS Joining LYS - ILE Joining ILE - PHE Joining PHE - PHE Joining PHE - PRO Joining PRO - GLY Joining GLY - VAL Joining VAL - SER Joining SER - GLU Joining GLU - PHE Joining PHE - GLY Joining GLY - LYS Joining LYS - GLU Joining GLU - SER Joining SER - ILE Joining ILE - LEU Joining LEU - PHE Joining PHE - HID Joining HID - TYR Joining TYR - THR Joining THR - ASP Joining ASP - TRP Joining TRP - VAL Joining VAL - ASP Joining ASP - ASP Joining ASP - GLN Joining GLN - ARG Joining ARG - PRO Joining PRO - GLU Joining GLU - ASN Joining ASN - TYR Joining TYR - ARG Joining ARG - GLU Joining GLU - ALA Joining ALA - LEU Joining LEU - GLY Joining GLY - ASP Joining ASP - VAL Joining VAL - VAL Joining VAL - GLY Joining GLY - ASP Joining ASP - TYR Joining TYR - ASN Joining ASN - PHE Joining PHE - ILE Joining ILE - CYX Joining CYX - PRO Joining PRO - ALA Joining ALA - LEU Joining LEU - GLU Joining GLU - PHE Joining PHE - THR Joining THR - LYS Joining LYS - LYS Joining LYS - PHE Joining PHE - SER Joining SER - GLU Joining GLU - TRP Joining TRP - GLY Joining GLY - ASN Joining ASN - ASN Joining ASN - ALA Joining ALA - PHE Joining PHE - PHE Joining PHE - TYR Joining TYR - TYR Joining TYR - PHE Joining PHE - GLU Joining GLU - HIE Joining HIE - ARG Joining ARG - SER Joining SER - SER Joining SER - LYS Joining LYS - LEU Joining LEU - PRO Joining PRO - TRP Joining TRP - PRO Joining PRO - GLU Joining GLU - TRP Joining TRP - MET Joining MET - GLY Joining GLY - VAL Joining VAL - MET Joining MET - HID Joining HID - GLY Joining GLY - TYR Joining TYR - GLU Joining GLU - ILE Joining ILE - GLU Joining GLU - PHE Joining PHE - VAL Joining VAL - PHE Joining PHE - GLY Joining GLY - LEU Joining LEU - PRO Joining PRO - LEU Joining LEU - GLU Joining GLU - ARG Joining ARG - ARG Joining ARG - ASP Joining ASP - GLN Joining GLN - TYR Joining TYR - THR Joining THR - LYS Joining LYS - ALA Joining ALA - GLU Joining GLU - GLU Joining GLU - ILE Joining ILE - LEU Joining LEU - SER Joining SER - ARG Joining ARG - SER Joining SER - ILE Joining ILE - VAL Joining VAL - LYS Joining LYS - ARG Joining ARG - TRP Joining TRP - ALA Joining ALA - ASN Joining ASN - PHE Joining PHE - ALA Joining ALA - LYS Joining LYS - TYR Joining TYR - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - GLN Joining GLN - GLU Joining GLU - THR Joining THR - GLN Joining GLN - ASN Joining ASN - GLN Joining GLN - SER Joining SER - THR Joining THR - SER Joining SER - TRP Joining TRP - PRO Joining PRO - VAL Joining VAL - PHE Joining PHE - LYS Joining LYS - SER Joining SER - THR Joining THR - GLU Joining GLU - GLN Joining GLN - LYS Joining LYS - TYR Joining TYR - LEU Joining LEU - THR Joining THR - LEU Joining LEU - ASN Joining ASN - THR Joining THR - GLU Joining GLU - SER Joining SER - THR Joining THR - ARG Joining ARG - ILE Joining ILE - MET Joining MET - THR Joining THR - LYS Joining LYS - LEU Joining LEU - ARG Joining ARG - ALA Joining ALA - GLN Joining GLN - GLN Joining GLN - CYX Joining CYX - ARG Joining ARG - PHE Joining PHE - TRP Joining TRP - THR Joining THR - SER Joining SER - PHE Joining PHE - PHE Joining PHE - PRO Joining PRO - LYS Joining LYS - CVAL total atoms in file: 8301 Leap added 2 missing atoms according to residue templates: 2 H / lone pairs >> set p head p.63.SG >> check p Checking 'p'.... WARNING: The unperturbed charge of the unit: 3.000007 is not zero. Warning: Close contact of 1.632349 angstroms between .R.A and .R.A

Warning: Close contact of 2.045249 angstroms between .R.A and .R.A Warning: Close contact of 1.694060 angstroms between .R.A and .R.A Warning: Close contact of 2.035602 angstroms between .R.A and .R.A Warning: Close contact of 1.123524 angstroms between .R.A and .R.A Warning: Close contact of 0.975419 angstroms between .R.A and .R.A Warning: Close contact of 1.500125 angstroms between .R.A and .R.A Warning: Close contact of 1.429377 angstroms between .R.A and .R.A Warning: Close contact of 2.111274 angstroms between .R.A and .R.A Warning: Close contact of 0.583506 angstroms between .R.A and .R.A Warning: Close contact of 1.146796 angstroms between .R.A and .R.A Warning: Close contact of 1.479250 angstroms between .R.A and .R.A Warning: Close contact of 0.609546 angstroms between .R.A and .R.A Warning: Close contact of 2.095706 angstroms between .R.A and .R.A Warning: Close contact of 0.195774 angstroms between .R.A and .R.A Warning: Close contact of 1.619421 angstroms between .R.A and .R.A Warning: Close contact of 1.736565 angstroms between .R.A and .R.A Warning: Close contact of 1.114404 angstroms between .R.A and .R.A Warning: Close contact of 1.488134 angstroms between .R.A and .R.A Warning: Close contact of 0.717930 angstroms between .R.A and .R.A Warning: Close contact of 1.336026 angstroms between .R.A and .R.A Warning: Close contact of 2.065456 angstroms between .R.A and .R.A Warning: Close contact of 2.170185 angstroms between .R.A and .R.A Warning: Close contact of 0.511331 angstroms between .R.A and .R.A Checking parameters for unit 'p'. Checking for bond parameters. Checking for angle parameters. check: Warnings: 25 Unit is OK. >> >> b = sequence {4S2 LK5 p} Sequence: 4S2 Sequence: LK5 Joining 4S2 - LK5 Sequence: Joining LK5 - CY3 >> #bond b.2.C1 b.65.SG >> check b Checking 'b'.... WARNING: The unperturbed charge of the unit: 2.999997 is not zero. Warning: Close contact of 2.025510 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.527779 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.039628 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.316912 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.697785 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.288741 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.789677 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.109933 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.825713 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.858129 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.014557 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 2.077880 angstroms between .R<4S2 1>.A
and .R.A Warning: Close contact of 0.626268 angstroms between .R<4S2 1>.A
and .R.A Warning: Close contact of 1.987239 angstroms between .R<4S2 1>.A
and .R.A Warning: Close contact of 2.187792 angstroms between .R<4S2 1>.A
and .R.A Warning: Close contact of 0.812948 angstroms between .R<4S2 1>.A
and .R.A Warning: Close contact of 0.966933 angstroms between .R<4S2 1>.A

and .R.A Warning: Close contact of 0.328019 angstroms between .R<4S2 1>.A

and .R.A Warning: Close contact of 2.247333 angstroms between .R<4S2 1>.A

and .R.A Warning: Close contact of 0.509824 angstroms between .R<4S2 1>.A

and .R.A Warning: Close contact of 1.007134 angstroms between .R<4S2 1>.A

and .R.A Warning: Close contact of 0.447494 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 2.131441 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.321279 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.568092 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.626441 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.227348 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.770097 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.722853 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.645120 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.874921 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.193607 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 2.092358 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.374890 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.357259 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 2.153387 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.068478 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 2.197449 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.584237 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.985571 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.212384 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.470981 angstroms between .R.A and .R.A Warning: Close contact of 1.401940 angstroms between .R.A and .R.A Warning: Close contact of 1.260990 angstroms between .R.A and .R.A Warning: Close contact of 0.727726 angstroms between .R.A and .R.A Warning: Close contact of 0.751241 angstroms between .R.A and .R.A Warning: Close contact of 2.000160 angstroms between .R.A and .R.A Warning: Close contact of 0.201032 angstroms between .R.A and .R.A Warning: Close contact of 0.369107 angstroms between .R.A and .R.A Warning: Close contact of 0.788187 angstroms between .R.A and .R.A Warning: Close contact of 1.362156 angstroms between .R.A and .R.A Warning: Close contact of 0.538390 angstroms between .R.A and .R.A Warning: Close contact of 2.177783 angstroms between .R.A and .R.A Warning: Close contact of 1.430252 angstroms between .R.A and .R.A Warning: Close contact of 1.961981 angstroms between .R.A
and .R.A Warning: Close contact of 2.050742 angstroms between .R.A
and .R.A Warning: Close contact of 2.199192 angstroms between .R.A and .R.A Warning: Close contact of 0.709273 angstroms between .R.A

and .R.A Warning: Close contact of 1.661152 angstroms between .R.A

and .R.A Warning: Close contact of 0.688866 angstroms between .R.A

and .R.A Warning: Close contact of 2.235382 angstroms between .R.A and .R.A Warning: Close contact of 1.632349 angstroms between .R.A

and .R.A Warning: Close contact of 2.045249 angstroms between .R.A and .R.A Warning: Close contact of 1.694060 angstroms between .R.A and .R.A Warning: Close contact of 2.035602 angstroms between .R.A and .R.A Warning: Close contact of 1.123524 angstroms between .R.A and .R.A Warning: Close contact of 0.975419 angstroms between .R.A and .R.A Warning: Close contact of 1.500125 angstroms between .R.A and .R.A Warning: Close contact of 1.146796 angstroms between .R.A and .R.A Warning: Close contact of 0.583506 angstroms between .R.A and .R.A Warning: Close contact of 2.111274 angstroms between .R.A and .R.A Warning: Close contact of 1.429377 angstroms between .R.A and .R.A Warning: Close contact of 1.479250 angstroms between .R.A and .R.A Warning: Close contact of 0.195774 angstroms between .R.A and .R.A Warning: Close contact of 1.736565 angstroms between .R.A and .R.A Warning: Close contact of 1.619421 angstroms between .R.A and .R.A Warning: Close contact of 2.095706 angstroms between .R.A and .R.A Warning: Close contact of 0.609546 angstroms between .R.A and .R.A Warning: Close contact of 1.114404 angstroms between .R.A and .R.A Warning: Close contact of 1.488134 angstroms between .R.A and .R.A Warning: Close contact of 2.065456 angstroms between .R.A and .R.A Warning: Close contact of 1.336026 angstroms between .R.A and .R.A Warning: Close contact of 0.717930 angstroms between .R.A and .R.A Warning: Close contact of 2.170185 angstroms between .R.A and .R.A Warning: Close contact of 0.511331 angstroms between .R.A and .R.A Checking parameters for unit 'b'. Checking for bond parameters. Checking for angle parameters. check: Warnings: 86 Unit is OK. >> >> #addions b Cl- 0 >> #solvateOct b TIP3PBOX 8 >> #savepdb b 4S2-LK5-BuChE.pdb >> #saveamberparm b 4S2-LK5-BuChE.prmtop 4S2-LK5-BuChE.inpcrd >> >> #quit > > edit b > solvateoct b tip3pbox 8 solvateOct: Argument #2 is type String must be of type: [unit] usage: solvateOct [aniso] [closeness] > solvateOct b TIP3PBOX 8 ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: H1:H1 ContainerCenterAt(): Skipping atom w/ unknown position: H2:H2 Scaling up box by a factor of 1.698260 to meet diagonal cut criterion Solute vdw bounding box: 112.992 187.446 102.337 Total bounding box for atom centers: 214.619 214.619 214.619 (box expansion for 'iso' is 153.7%) Solvent unit box: 18.774 18.774 18.774 The number of boxes: x=12 y=12 z=12 Adding box at: x=0 y=0 z=0 Center of solvent box is: 103.258920, 103.258920, 103.258920 Adding box at: x=0 y=0 z=1 Center of solvent box is: 103.258920, 103.258920, 84.484571 Adding box at: x=0 y=0 z=2 Center of solvent box is: 103.258920, 103.258920, 65.710222 Adding box at: x=0 y=0 z=3 Center of solvent box is: 103.258920, 103.258920, 46.935873 Adding box at: x=0 y=0 z=4 Center of solvent box is: 103.258920, 103.258920, 28.161524 Adding box at: x=0 y=0 z=5 Center of solvent box is: 103.258920, 103.258920, 9.387175 Adding box at: x=0 y=0 z=6 Center of solvent box is: 103.258920, 103.258920, -9.387175 Adding box at: x=0 y=0 z=7 Center of solvent box is: 103.258920, 103.258920, -28.161524 Adding box at: x=0 y=0 z=8 Center of solvent box is: 103.258920, 103.258920, -46.935873 Adding box at: x=0 y=0 z=9 Center of solvent box is: 103.258920, 103.258920, -65.710222 Adding box at: x=0 y=0 z=10 Center of solvent box is: 103.258920, 103.258920, -84.484571 Adding box at: x=0 y=0 z=11 Center of solvent box is: 103.258920, 103.258920, -103.258920 Adding box at: x=0 y=1 z=0 Center of solvent box is: 103.258920, 84.484571, 103.258920 Adding box at: x=0 y=1 z=1 Center of solvent box is: 103.258920, 84.484571, 84.484571 Adding box at: x=0 y=1 z=2 Center of solvent box is: 103.258920, 84.484571, 65.710222 Adding box at: x=0 y=1 z=3 Center of solvent box is: 103.258920, 84.484571, 46.935873 Adding box at: x=0 y=1 z=4 Center of solvent box is: 103.258920, 84.484571, 28.161524 Adding box at: x=0 y=1 z=5 Center of solvent box is: 103.258920, 84.484571, 9.387175 Adding box at: x=0 y=1 z=6 Center of solvent box is: 103.258920, 84.484571, -9.387175 Adding box at: x=0 y=1 z=7 Center of solvent box is: 103.258920, 84.484571, -28.161524 Adding box at: x=0 y=1 z=8 Center of solvent box is: 103.258920, 84.484571, -46.935873 Adding box at: x=0 y=1 z=9 Center of solvent box is: 103.258920, 84.484571, -65.710222 Adding box at: x=0 y=1 z=10 Center of solvent box is: 103.258920, 84.484571, -84.484571 Adding box at: x=0 y=1 z=11 Center of solvent box is: 103.258920, 84.484571, -103.258920 Adding box at: x=0 y=2 z=0 Center of solvent box is: 103.258920, 65.710222, 103.258920 Adding box at: x=0 y=2 z=1 Center of solvent box is: 103.258920, 65.710222, 84.484571 Adding box at: x=0 y=2 z=2 Center of solvent box is: 103.258920, 65.710222, 65.710222 Adding box at: x=0 y=2 z=3 Center of solvent box is: 103.258920, 65.710222, 46.935873 Adding box at: x=0 y=2 z=4 Center of solvent box is: 103.258920, 65.710222, 28.161524 Adding box at: x=0 y=2 z=5 Center of solvent box is: 103.258920, 65.710222, 9.387175 Adding box at: x=0 y=2 z=6 Center of solvent box is: 103.258920, 65.710222, -9.387175 Adding box at: x=0 y=2 z=7 Center of solvent box is: 103.258920, 65.710222, -28.161524 Adding box at: x=0 y=2 z=8 Center of solvent box is: 103.258920, 65.710222, -46.935873 Adding box at: x=0 y=2 z=9 Center of solvent box is: 103.258920, 65.710222, -65.710222 Adding box at: x=0 y=2 z=10 Center of solvent box is: 103.258920, 65.710222, -84.484571 Adding box at: x=0 y=2 z=11 Center of solvent box is: 103.258920, 65.710222, -103.258920 Adding box at: x=0 y=3 z=0 Center of solvent box is: 103.258920, 46.935873, 103.258920 Adding box at: x=0 y=3 z=1 Center of solvent box is: 103.258920, 46.935873, 84.484571 Adding box at: x=0 y=3 z=2 Center of solvent box is: 103.258920, 46.935873, 65.710222 Adding box at: x=0 y=3 z=3 Center of solvent box is: 103.258920, 46.935873, 46.935873 Adding box at: x=0 y=3 z=4 Center of solvent box is: 103.258920, 46.935873, 28.161524 Adding box at: x=0 y=3 z=5 Center of solvent box is: 103.258920, 46.935873, 9.387175 Adding box at: x=0 y=3 z=6 Center of solvent box is: 103.258920, 46.935873, -9.387175 Adding box at: x=0 y=3 z=7 Center of solvent box is: 103.258920, 46.935873, -28.161524 Adding box at: x=0 y=3 z=8 Center of solvent box is: 103.258920, 46.935873, -46.935873 Adding box at: x=0 y=3 z=9 Center of solvent box is: 103.258920, 46.935873, -65.710222 Adding box at: x=0 y=3 z=10 Center of solvent box is: 103.258920, 46.935873, -84.484571 Adding box at: x=0 y=3 z=11 Center of solvent box is: 103.258920, 46.935873, -103.258920 Adding box at: x=0 y=4 z=0 Center of solvent box is: 103.258920, 28.161524, 103.258920 Adding box at: x=0 y=4 z=1 Center of solvent box is: 103.258920, 28.161524, 84.484571 Adding box at: x=0 y=4 z=2 Center of solvent box is: 103.258920, 28.161524, 65.710222 Adding box at: x=0 y=4 z=3 Center of solvent box is: 103.258920, 28.161524, 46.935873 Adding box at: x=0 y=4 z=4 Center of solvent box is: 103.258920, 28.161524, 28.161524 Adding box at: x=0 y=4 z=5 Center of solvent box is: 103.258920, 28.161524, 9.387175 Adding box at: x=0 y=4 z=6 Center of solvent box is: 103.258920, 28.161524, -9.387175 Adding box at: x=0 y=4 z=7 Center of solvent box is: 103.258920, 28.161524, -28.161524 Adding box at: x=0 y=4 z=8 Center of solvent box is: 103.258920, 28.161524, -46.935873 Adding box at: x=0 y=4 z=9 Center of solvent box is: 103.258920, 28.161524, -65.710222 Adding box at: x=0 y=4 z=10 Center of solvent box is: 103.258920, 28.161524, -84.484571 Adding box at: x=0 y=4 z=11 Center of solvent box is: 103.258920, 28.161524, -103.258920 Adding box at: x=0 y=5 z=0 Center of solvent box is: 103.258920, 9.387175, 103.258920 Adding box at: x=0 y=5 z=1 Center of solvent box is: 103.258920, 9.387175, 84.484571 Adding box at: x=0 y=5 z=2 Center of solvent box is: 103.258920, 9.387175, 65.710222 Adding box at: x=0 y=5 z=3 Center of solvent box is: 103.258920, 9.387175, 46.935873 Adding box at: x=0 y=5 z=4 Center of solvent box is: 103.258920, 9.387175, 28.161524 Adding box at: x=0 y=5 z=5 Center of solvent box is: 103.258920, 9.387175, 9.387175 Adding box at: x=0 y=5 z=6 Center of solvent box is: 103.258920, 9.387175, -9.387175 Adding box at: x=0 y=5 z=7 Center of solvent box is: 103.258920, 9.387175, -28.161524 Adding box at: x=0 y=5 z=8 Center of solvent box is: 103.258920, 9.387175, -46.935873 Adding box at: x=0 y=5 z=9 Center of solvent box is: 103.258920, 9.387175, -65.710222 Adding box at: x=0 y=5 z=10 Center of solvent box is: 103.258920, 9.387175, -84.484571 Adding box at: x=0 y=5 z=11 Center of solvent box is: 103.258920, 9.387175, -103.258920 Adding box at: x=0 y=6 z=0 Center of solvent box is: 103.258920, -9.387175, 103.258920 Adding box at: x=0 y=6 z=1 Center of solvent box is: 103.258920, -9.387175, 84.484571 Adding box at: x=0 y=6 z=2 Center of solvent box is: 103.258920, -9.387175, 65.710222 Adding box at: x=0 y=6 z=3 Center of solvent box is: 103.258920, -9.387175, 46.935873 Adding box at: x=0 y=6 z=4 Center of solvent box is: 103.258920, -9.387175, 28.161524 Adding box at: x=0 y=6 z=5 Center of solvent box is: 103.258920, -9.387175, 9.387175 Adding box at: x=0 y=6 z=6 Center of solvent box is: 103.258920, -9.387175, -9.387175 Adding box at: x=0 y=6 z=7 Center of solvent box is: 103.258920, -9.387175, -28.161524 Adding box at: x=0 y=6 z=8 Center of solvent box is: 103.258920, -9.387175, -46.935873 Adding box at: x=0 y=6 z=9 Center of solvent box is: 103.258920, -9.387175, -65.710222 Adding box at: x=0 y=6 z=10 Center of solvent box is: 103.258920, -9.387175, -84.484571 Adding box at: x=0 y=6 z=11 Center of solvent box is: 103.258920, -9.387175, -103.258920 Adding box at: x=0 y=7 z=0 Center of solvent box is: 103.258920, -28.161524, 103.258920 Adding box at: x=0 y=7 z=1 Center of solvent box is: 103.258920, -28.161524, 84.484571 Adding box at: x=0 y=7 z=2 Center of solvent box is: 103.258920, -28.161524, 65.710222 Adding box at: x=0 y=7 z=3 Center of solvent box is: 103.258920, -28.161524, 46.935873 Adding box at: x=0 y=7 z=4 Center of solvent box is: 103.258920, -28.161524, 28.161524 Adding box at: x=0 y=7 z=5 Center of solvent box is: 103.258920, -28.161524, 9.387175 Adding box at: x=0 y=7 z=6 Center of solvent box is: 103.258920, -28.161524, -9.387175 Adding box at: x=0 y=7 z=7 Center of solvent box is: 103.258920, -28.161524, -28.161524 Adding box at: x=0 y=7 z=8 Center of solvent box is: 103.258920, -28.161524, -46.935873 Adding box at: x=0 y=7 z=9 Center of solvent box is: 103.258920, -28.161524, -65.710222 Adding box at: x=0 y=7 z=10 Center of solvent box is: 103.258920, -28.161524, -84.484571 Adding box at: x=0 y=7 z=11 Center of solvent box is: 103.258920, -28.161524, -103.258920 Adding box at: x=0 y=8 z=0 Center of solvent box is: 103.258920, -46.935873, 103.258920 Adding box at: x=0 y=8 z=1 Center of solvent box is: 103.258920, -46.935873, 84.484571 Adding box at: x=0 y=8 z=2 Center of solvent box is: 103.258920, -46.935873, 65.710222 Adding box at: x=0 y=8 z=3 Center of solvent box is: 103.258920, -46.935873, 46.935873 Adding box at: x=0 y=8 z=4 Center of solvent box is: 103.258920, -46.935873, 28.161524 Adding box at: x=0 y=8 z=5 Center of solvent box is: 103.258920, -46.935873, 9.387175 Adding box at: x=0 y=8 z=6 Center of solvent box is: 103.258920, -46.935873, -9.387175 Adding box at: x=0 y=8 z=7 Center of solvent box is: 103.258920, -46.935873, -28.161524 Adding box at: x=0 y=8 z=8 Center of solvent box is: 103.258920, -46.935873, -46.935873 Adding box at: x=0 y=8 z=9 Center of solvent box is: 103.258920, -46.935873, -65.710222 Adding box at: x=0 y=8 z=10 Center of solvent box is: 103.258920, -46.935873, -84.484571 Adding box at: x=0 y=8 z=11 Center of solvent box is: 103.258920, -46.935873, -103.258920 Adding box at: x=0 y=9 z=0 Center of solvent box is: 103.258920, -65.710222, 103.258920 Adding box at: x=0 y=9 z=1 Center of solvent box is: 103.258920, -65.710222, 84.484571 Adding box at: x=0 y=9 z=2 Center of solvent box is: 103.258920, -65.710222, 65.710222 Adding box at: x=0 y=9 z=3 Center of solvent box is: 103.258920, -65.710222, 46.935873 Adding box at: x=0 y=9 z=4 Center of solvent box is: 103.258920, -65.710222, 28.161524 Adding box at: x=0 y=9 z=5 Center of solvent box is: 103.258920, -65.710222, 9.387175 Adding box at: x=0 y=9 z=6 Center of solvent box is: 103.258920, -65.710222, -9.387175 Adding box at: x=0 y=9 z=7 Center of solvent box is: 103.258920, -65.710222, -28.161524 Adding box at: x=0 y=9 z=8 Center of solvent box is: 103.258920, -65.710222, -46.935873 Adding box at: x=0 y=9 z=9 Center of solvent box is: 103.258920, -65.710222, -65.710222 Adding box at: x=0 y=9 z=10 Center of solvent box is: 103.258920, -65.710222, -84.484571 Adding box at: x=0 y=9 z=11 Center of solvent box is: 103.258920, -65.710222, -103.258920 Adding box at: x=0 y=10 z=0 Center of solvent box is: 103.258920, -84.484571, 103.258920 Adding box at: x=0 y=10 z=1 Center of solvent box is: 103.258920, -84.484571, 84.484571 Adding box at: x=0 y=10 z=2 Center of solvent box is: 103.258920, -84.484571, 65.710222 Adding box at: x=0 y=10 z=3 Center of solvent box is: 103.258920, -84.484571, 46.935873 Adding box at: x=0 y=10 z=4 Center of solvent box is: 103.258920, -84.484571, 28.161524 Adding box at: x=0 y=10 z=5 Center of solvent box is: 103.258920, -84.484571, 9.387175 Adding box at: x=0 y=10 z=6 Center of solvent box is: 103.258920, -84.484571, -9.387175 Adding box at: x=0 y=10 z=7 Center of solvent box is: 103.258920, -84.484571, -28.161524 Adding box at: x=0 y=10 z=8 Center of solvent box is: 103.258920, -84.484571, -46.935873 Adding box at: x=0 y=10 z=9 Center of solvent box is: 103.258920, -84.484571, -65.710222 Adding box at: x=0 y=10 z=10 Center of solvent box is: 103.258920, -84.484571, -84.484571 Adding box at: x=0 y=10 z=11 Center of solvent box is: 103.258920, -84.484571, -103.258920 Adding box at: x=0 y=11 z=0 Center of solvent box is: 103.258920, -103.258920, 103.258920 Adding box at: x=0 y=11 z=1 Center of solvent box is: 103.258920, -103.258920, 84.484571 Adding box at: x=0 y=11 z=2 Center of solvent box is: 103.258920, -103.258920, 65.710222 Adding box at: x=0 y=11 z=3 Center of solvent box is: 103.258920, -103.258920, 46.935873 Adding box at: x=0 y=11 z=4 Center of solvent box is: 103.258920, -103.258920, 28.161524 Adding box at: x=0 y=11 z=5 Center of solvent box is: 103.258920, -103.258920, 9.387175 Adding box at: x=0 y=11 z=6 Center of solvent box is: 103.258920, -103.258920, -9.387175 Adding box at: x=0 y=11 z=7 Center of solvent box is: 103.258920, -103.258920, -28.161524 Adding box at: x=0 y=11 z=8 Center of solvent box is: 103.258920, -103.258920, -46.935873 Adding box at: x=0 y=11 z=9 Center of solvent box is: 103.258920, -103.258920, -65.710222 Adding box at: x=0 y=11 z=10 Center of solvent box is: 103.258920, -103.258920, -84.484571 Adding box at: x=0 y=11 z=11 Center of solvent box is: 103.258920, -103.258920, -103.258920 Adding box at: x=1 y=0 z=0 Center of solvent box is: 84.484571, 103.258920, 103.258920 Adding box at: x=1 y=0 z=1 Center of solvent box is: 84.484571, 103.258920, 84.484571 Adding box at: x=1 y=0 z=2 Center of solvent box is: 84.484571, 103.258920, 65.710222 Adding box at: x=1 y=0 z=3 Center of solvent box is: 84.484571, 103.258920, 46.935873 Adding box at: x=1 y=0 z=4 Center of solvent box is: 84.484571, 103.258920, 28.161524 Adding box at: x=1 y=0 z=5 Center of solvent box is: 84.484571, 103.258920, 9.387175 Adding box at: x=1 y=0 z=6 Center of solvent box is: 84.484571, 103.258920, -9.387175 Adding box at: x=1 y=0 z=7 Center of solvent box is: 84.484571, 103.258920, -28.161524 Adding box at: x=1 y=0 z=8 Center of solvent box is: 84.484571, 103.258920, -46.935873 Adding box at: x=1 y=0 z=9 Center of solvent box is: 84.484571, 103.258920, -65.710222 Adding box at: x=1 y=0 z=10 Center of solvent box is: 84.484571, 103.258920, -84.484571 Adding box at: x=1 y=0 z=11 Center of solvent box is: 84.484571, 103.258920, -103.258920 Adding box at: x=1 y=1 z=0 Center of solvent box is: 84.484571, 84.484571, 103.258920 Adding box at: x=1 y=1 z=1 Center of solvent box is: 84.484571, 84.484571, 84.484571 Adding box at: x=1 y=1 z=2 Center of solvent box is: 84.484571, 84.484571, 65.710222 Adding box at: x=1 y=1 z=3 Center of solvent box is: 84.484571, 84.484571, 46.935873 Adding box at: x=1 y=1 z=4 Center of solvent box is: 84.484571, 84.484571, 28.161524 Adding box at: x=1 y=1 z=5 Center of solvent box is: 84.484571, 84.484571, 9.387175 Adding box at: x=1 y=1 z=6 Center of solvent box is: 84.484571, 84.484571, -9.387175 Adding box at: x=1 y=1 z=7 Center of solvent box is: 84.484571, 84.484571, -28.161524 Adding box at: x=1 y=1 z=8 Center of solvent box is: 84.484571, 84.484571, -46.935873 Adding box at: x=1 y=1 z=9 Center of solvent box is: 84.484571, 84.484571, -65.710222 Adding box at: x=1 y=1 z=10 Center of solvent box is: 84.484571, 84.484571, -84.484571 Adding box at: x=1 y=1 z=11 Center of solvent box is: 84.484571, 84.484571, -103.258920 Adding box at: x=1 y=2 z=0 Center of solvent box is: 84.484571, 65.710222, 103.258920 Adding box at: x=1 y=2 z=1 Center of solvent box is: 84.484571, 65.710222, 84.484571 Adding box at: x=1 y=2 z=2 Center of solvent box is: 84.484571, 65.710222, 65.710222 Adding box at: x=1 y=2 z=3 Center of solvent box is: 84.484571, 65.710222, 46.935873 Adding box at: x=1 y=2 z=4 Center of solvent box is: 84.484571, 65.710222, 28.161524 Adding box at: x=1 y=2 z=5 Center of solvent box is: 84.484571, 65.710222, 9.387175 Adding box at: x=1 y=2 z=6 Center of solvent box is: 84.484571, 65.710222, -9.387175 Adding box at: x=1 y=2 z=7 Center of solvent box is: 84.484571, 65.710222, -28.161524 Adding box at: x=1 y=2 z=8 Center of solvent box is: 84.484571, 65.710222, -46.935873 Adding box at: x=1 y=2 z=9 Center of solvent box is: 84.484571, 65.710222, -65.710222 Adding box at: x=1 y=2 z=10 Center of solvent box is: 84.484571, 65.710222, -84.484571 Adding box at: x=1 y=2 z=11 Center of solvent box is: 84.484571, 65.710222, -103.258920 Adding box at: x=1 y=3 z=0 Center of solvent box is: 84.484571, 46.935873, 103.258920 Adding box at: x=1 y=3 z=1 Center of solvent box is: 84.484571, 46.935873, 84.484571 Adding box at: x=1 y=3 z=2 Center of solvent box is: 84.484571, 46.935873, 65.710222 Adding box at: x=1 y=3 z=3 Center of solvent box is: 84.484571, 46.935873, 46.935873 Adding box at: x=1 y=3 z=4 Center of solvent box is: 84.484571, 46.935873, 28.161524 Adding box at: x=1 y=3 z=5 Center of solvent box is: 84.484571, 46.935873, 9.387175 Adding box at: x=1 y=3 z=6 Center of solvent box is: 84.484571, 46.935873, -9.387175 Adding box at: x=1 y=3 z=7 Center of solvent box is: 84.484571, 46.935873, -28.161524 Adding box at: x=1 y=3 z=8 Center of solvent box is: 84.484571, 46.935873, -46.935873 Adding box at: x=1 y=3 z=9 Center of solvent box is: 84.484571, 46.935873, -65.710222 Adding box at: x=1 y=3 z=10 Center of solvent box is: 84.484571, 46.935873, -84.484571 Adding box at: x=1 y=3 z=11 Center of solvent box is: 84.484571, 46.935873, -103.258920 Adding box at: x=1 y=4 z=0 Center of solvent box is: 84.484571, 28.161524, 103.258920 Adding box at: x=1 y=4 z=1 Center of solvent box is: 84.484571, 28.161524, 84.484571 Adding box at: x=1 y=4 z=2 Center of solvent box is: 84.484571, 28.161524, 65.710222 Adding box at: x=1 y=4 z=3 Center of solvent box is: 84.484571, 28.161524, 46.935873 Adding box at: x=1 y=4 z=4 Center of solvent box is: 84.484571, 28.161524, 28.161524 Adding box at: x=1 y=4 z=5 Center of solvent box is: 84.484571, 28.161524, 9.387175 Adding box at: x=1 y=4 z=6 Center of solvent box is: 84.484571, 28.161524, -9.387175 Adding box at: x=1 y=4 z=7 Center of solvent box is: 84.484571, 28.161524, -28.161524 Adding box at: x=1 y=4 z=8 Center of solvent box is: 84.484571, 28.161524, -46.935873 Adding box at: x=1 y=4 z=9 Center of solvent box is: 84.484571, 28.161524, -65.710222 Adding box at: x=1 y=4 z=10 Center of solvent box is: 84.484571, 28.161524, -84.484571 Adding box at: x=1 y=4 z=11 Center of solvent box is: 84.484571, 28.161524, -103.258920 Adding box at: x=1 y=5 z=0 Center of solvent box is: 84.484571, 9.387175, 103.258920 Adding box at: x=1 y=5 z=1 Center of solvent box is: 84.484571, 9.387175, 84.484571 Adding box at: x=1 y=5 z=2 Center of solvent box is: 84.484571, 9.387175, 65.710222 Adding box at: x=1 y=5 z=3 Center of solvent box is: 84.484571, 9.387175, 46.935873 Adding box at: x=1 y=5 z=4 Center of solvent box is: 84.484571, 9.387175, 28.161524 Adding box at: x=1 y=5 z=5 Center of solvent box is: 84.484571, 9.387175, 9.387175 Adding box at: x=1 y=5 z=6 Center of solvent box is: 84.484571, 9.387175, -9.387175 Adding box at: x=1 y=5 z=7 Center of solvent box is: 84.484571, 9.387175, -28.161524 Adding box at: x=1 y=5 z=8 Center of solvent box is: 84.484571, 9.387175, -46.935873 Adding box at: x=1 y=5 z=9 Center of solvent box is: 84.484571, 9.387175, -65.710222 Adding box at: x=1 y=5 z=10 Center of solvent box is: 84.484571, 9.387175, -84.484571 Adding box at: x=1 y=5 z=11 Center of solvent box is: 84.484571, 9.387175, -103.258920 Adding box at: x=1 y=6 z=0 Center of solvent box is: 84.484571, -9.387175, 103.258920 Adding box at: x=1 y=6 z=1 Center of solvent box is: 84.484571, -9.387175, 84.484571 Adding box at: x=1 y=6 z=2 Center of solvent box is: 84.484571, -9.387175, 65.710222 Adding box at: x=1 y=6 z=3 Center of solvent box is: 84.484571, -9.387175, 46.935873 Adding box at: x=1 y=6 z=4 Center of solvent box is: 84.484571, -9.387175, 28.161524 Adding box at: x=1 y=6 z=5 Center of solvent box is: 84.484571, -9.387175, 9.387175 Adding box at: x=1 y=6 z=6 Center of solvent box is: 84.484571, -9.387175, -9.387175 Adding box at: x=1 y=6 z=7 Center of solvent box is: 84.484571, -9.387175, -28.161524 Adding box at: x=1 y=6 z=8 Center of solvent box is: 84.484571, -9.387175, -46.935873 Adding box at: x=1 y=6 z=9 Center of solvent box is: 84.484571, -9.387175, -65.710222 Adding box at: x=1 y=6 z=10 Center of solvent box is: 84.484571, -9.387175, -84.484571 Adding box at: x=1 y=6 z=11 Center of solvent box is: 84.484571, -9.387175, -103.258920 Adding box at: x=1 y=7 z=0 Center of solvent box is: 84.484571, -28.161524, 103.258920 Adding box at: x=1 y=7 z=1 Center of solvent box is: 84.484571, -28.161524, 84.484571 Adding box at: x=1 y=7 z=2 Center of solvent box is: 84.484571, -28.161524, 65.710222 Adding box at: x=1 y=7 z=3 Center of solvent box is: 84.484571, -28.161524, 46.935873 Adding box at: x=1 y=7 z=4 Center of solvent box is: 84.484571, -28.161524, 28.161524 Adding box at: x=1 y=7 z=5 Center of solvent box is: 84.484571, -28.161524, 9.387175 Adding box at: x=1 y=7 z=6 Center of solvent box is: 84.484571, -28.161524, -9.387175 Adding box at: x=1 y=7 z=7 Center of solvent box is: 84.484571, -28.161524, -28.161524 Adding box at: x=1 y=7 z=8 Center of solvent box is: 84.484571, -28.161524, -46.935873 Adding box at: x=1 y=7 z=9 Center of solvent box is: 84.484571, -28.161524, -65.710222 Adding box at: x=1 y=7 z=10 Center of solvent box is: 84.484571, -28.161524, -84.484571 Adding box at: x=1 y=7 z=11 Center of solvent box is: 84.484571, -28.161524, -103.258920 Adding box at: x=1 y=8 z=0 Center of solvent box is: 84.484571, -46.935873, 103.258920 Adding box at: x=1 y=8 z=1 Center of solvent box is: 84.484571, -46.935873, 84.484571 Adding box at: x=1 y=8 z=2 Center of solvent box is: 84.484571, -46.935873, 65.710222 Adding box at: x=1 y=8 z=3 Center of solvent box is: 84.484571, -46.935873, 46.935873 Adding box at: x=1 y=8 z=4 Center of solvent box is: 84.484571, -46.935873, 28.161524 Adding box at: x=1 y=8 z=5 Center of solvent box is: 84.484571, -46.935873, 9.387175 Adding box at: x=1 y=8 z=6 Center of solvent box is: 84.484571, -46.935873, -9.387175 Adding box at: x=1 y=8 z=7 Center of solvent box is: 84.484571, -46.935873, -28.161524 Adding box at: x=1 y=8 z=8 Center of solvent box is: 84.484571, -46.935873, -46.935873 Adding box at: x=1 y=8 z=9 Center of solvent box is: 84.484571, -46.935873, -65.710222 Adding box at: x=1 y=8 z=10 Center of solvent box is: 84.484571, -46.935873, -84.484571 Adding box at: x=1 y=8 z=11 Center of solvent box is: 84.484571, -46.935873, -103.258920 Adding box at: x=1 y=9 z=0 Center of solvent box is: 84.484571, -65.710222, 103.258920 Adding box at: x=1 y=9 z=1 Center of solvent box is: 84.484571, -65.710222, 84.484571 Adding box at: x=1 y=9 z=2 Center of solvent box is: 84.484571, -65.710222, 65.710222 Adding box at: x=1 y=9 z=3 Center of solvent box is: 84.484571, -65.710222, 46.935873 Adding box at: x=1 y=9 z=4 Center of solvent box is: 84.484571, -65.710222, 28.161524 Adding box at: x=1 y=9 z=5 Center of solvent box is: 84.484571, -65.710222, 9.387175 Adding box at: x=1 y=9 z=6 Center of solvent box is: 84.484571, -65.710222, -9.387175 Adding box at: x=1 y=9 z=7 Center of solvent box is: 84.484571, -65.710222, -28.161524 Adding box at: x=1 y=9 z=8 Center of solvent box is: 84.484571, -65.710222, -46.935873 Adding box at: x=1 y=9 z=9 Center of solvent box is: 84.484571, -65.710222, -65.710222 Adding box at: x=1 y=9 z=10 Center of solvent box is: 84.484571, -65.710222, -84.484571 Adding box at: x=1 y=9 z=11 Center of solvent box is: 84.484571, -65.710222, -103.258920 Adding box at: x=1 y=10 z=0 Center of solvent box is: 84.484571, -84.484571, 103.258920 Adding box at: x=1 y=10 z=1 Center of solvent box is: 84.484571, -84.484571, 84.484571 Adding box at: x=1 y=10 z=2 Center of solvent box is: 84.484571, -84.484571, 65.710222 Adding box at: x=1 y=10 z=3 Center of solvent box is: 84.484571, -84.484571, 46.935873 Adding box at: x=1 y=10 z=4 Center of solvent box is: 84.484571, -84.484571, 28.161524 Adding box at: x=1 y=10 z=5 Center of solvent box is: 84.484571, -84.484571, 9.387175 Adding box at: x=1 y=10 z=6 Center of solvent box is: 84.484571, -84.484571, -9.387175 Adding box at: x=1 y=10 z=7 Center of solvent box is: 84.484571, -84.484571, -28.161524 Adding box at: x=1 y=10 z=8 Center of solvent box is: 84.484571, -84.484571, -46.935873 Adding box at: x=1 y=10 z=9 Center of solvent box is: 84.484571, -84.484571, -65.710222 Adding box at: x=1 y=10 z=10 Center of solvent box is: 84.484571, -84.484571, -84.484571 Adding box at: x=1 y=10 z=11 Center of solvent box is: 84.484571, -84.484571, -103.258920 Adding box at: x=1 y=11 z=0 Center of solvent box is: 84.484571, -103.258920, 103.258920 Adding box at: x=1 y=11 z=1 Center of solvent box is: 84.484571, -103.258920, 84.484571 Adding box at: x=1 y=11 z=2 Center of solvent box is: 84.484571, -103.258920, 65.710222 Adding box at: x=1 y=11 z=3 Center of solvent box is: 84.484571, -103.258920, 46.935873 Adding box at: x=1 y=11 z=4 Center of solvent box is: 84.484571, -103.258920, 28.161524 Adding box at: x=1 y=11 z=5 Center of solvent box is: 84.484571, -103.258920, 9.387175 Adding box at: x=1 y=11 z=6 Center of solvent box is: 84.484571, -103.258920, -9.387175 Adding box at: x=1 y=11 z=7 Center of solvent box is: 84.484571, -103.258920, -28.161524 Adding box at: x=1 y=11 z=8 Center of solvent box is: 84.484571, -103.258920, -46.935873 Adding box at: x=1 y=11 z=9 Center of solvent box is: 84.484571, -103.258920, -65.710222 Adding box at: x=1 y=11 z=10 Center of solvent box is: 84.484571, -103.258920, -84.484571 Adding box at: x=1 y=11 z=11 Center of solvent box is: 84.484571, -103.258920, -103.258920 Adding box at: x=2 y=0 z=0 Center of solvent box is: 65.710222, 103.258920, 103.258920 Adding box at: x=2 y=0 z=1 Center of solvent box is: 65.710222, 103.258920, 84.484571 Adding box at: x=2 y=0 z=2 Center of solvent box is: 65.710222, 103.258920, 65.710222 Adding box at: x=2 y=0 z=3 Center of solvent box is: 65.710222, 103.258920, 46.935873 Adding box at: x=2 y=0 z=4 Center of solvent box is: 65.710222, 103.258920, 28.161524 Adding box at: x=2 y=0 z=5 Center of solvent box is: 65.710222, 103.258920, 9.387175 Adding box at: x=2 y=0 z=6 Center of solvent box is: 65.710222, 103.258920, -9.387175 Adding box at: x=2 y=0 z=7 Center of solvent box is: 65.710222, 103.258920, -28.161524 Adding box at: x=2 y=0 z=8 Center of solvent box is: 65.710222, 103.258920, -46.935873 Adding box at: x=2 y=0 z=9 Center of solvent box is: 65.710222, 103.258920, -65.710222 Adding box at: x=2 y=0 z=10 Center of solvent box is: 65.710222, 103.258920, -84.484571 Adding box at: x=2 y=0 z=11 Center of solvent box is: 65.710222, 103.258920, -103.258920 Adding box at: x=2 y=1 z=0 Center of solvent box is: 65.710222, 84.484571, 103.258920 Adding box at: x=2 y=1 z=1 Center of solvent box is: 65.710222, 84.484571, 84.484571 Adding box at: x=2 y=1 z=2 Center of solvent box is: 65.710222, 84.484571, 65.710222 Adding box at: x=2 y=1 z=3 Center of solvent box is: 65.710222, 84.484571, 46.935873 Adding box at: x=2 y=1 z=4 Center of solvent box is: 65.710222, 84.484571, 28.161524 Adding box at: x=2 y=1 z=5 Center of solvent box is: 65.710222, 84.484571, 9.387175 Adding box at: x=2 y=1 z=6 Center of solvent box is: 65.710222, 84.484571, -9.387175 Adding box at: x=2 y=1 z=7 Center of solvent box is: 65.710222, 84.484571, -28.161524 Adding box at: x=2 y=1 z=8 Center of solvent box is: 65.710222, 84.484571, -46.935873 Adding box at: x=2 y=1 z=9 Center of solvent box is: 65.710222, 84.484571, -65.710222 Adding box at: x=2 y=1 z=10 Center of solvent box is: 65.710222, 84.484571, -84.484571 Adding box at: x=2 y=1 z=11 Center of solvent box is: 65.710222, 84.484571, -103.258920 Adding box at: x=2 y=2 z=0 Center of solvent box is: 65.710222, 65.710222, 103.258920 Adding box at: x=2 y=2 z=1 Center of solvent box is: 65.710222, 65.710222, 84.484571 Adding box at: x=2 y=2 z=2 Center of solvent box is: 65.710222, 65.710222, 65.710222 Adding box at: x=2 y=2 z=3 Center of solvent box is: 65.710222, 65.710222, 46.935873 Adding box at: x=2 y=2 z=4 Center of solvent box is: 65.710222, 65.710222, 28.161524 Adding box at: x=2 y=2 z=5 Center of solvent box is: 65.710222, 65.710222, 9.387175 Adding box at: x=2 y=2 z=6 Center of solvent box is: 65.710222, 65.710222, -9.387175 Adding box at: x=2 y=2 z=7 Center of solvent box is: 65.710222, 65.710222, -28.161524 Adding box at: x=2 y=2 z=8 Center of solvent box is: 65.710222, 65.710222, -46.935873 Adding box at: x=2 y=2 z=9 Center of solvent box is: 65.710222, 65.710222, -65.710222 Adding box at: x=2 y=2 z=10 Center of solvent box is: 65.710222, 65.710222, -84.484571 Adding box at: x=2 y=2 z=11 Center of solvent box is: 65.710222, 65.710222, -103.258920 Adding box at: x=2 y=3 z=0 Center of solvent box is: 65.710222, 46.935873, 103.258920 Adding box at: x=2 y=3 z=1 Center of solvent box is: 65.710222, 46.935873, 84.484571 Adding box at: x=2 y=3 z=2 Center of solvent box is: 65.710222, 46.935873, 65.710222 Adding box at: x=2 y=3 z=3 Center of solvent box is: 65.710222, 46.935873, 46.935873 Adding box at: x=2 y=3 z=4 Center of solvent box is: 65.710222, 46.935873, 28.161524 Adding box at: x=2 y=3 z=5 Center of solvent box is: 65.710222, 46.935873, 9.387175 Adding box at: x=2 y=3 z=6 Center of solvent box is: 65.710222, 46.935873, -9.387175 Adding box at: x=2 y=3 z=7 Center of solvent box is: 65.710222, 46.935873, -28.161524 Adding box at: x=2 y=3 z=8 Center of solvent box is: 65.710222, 46.935873, -46.935873 Adding box at: x=2 y=3 z=9 Center of solvent box is: 65.710222, 46.935873, -65.710222 Adding box at: x=2 y=3 z=10 Center of solvent box is: 65.710222, 46.935873, -84.484571 Adding box at: x=2 y=3 z=11 Center of solvent box is: 65.710222, 46.935873, -103.258920 Adding box at: x=2 y=4 z=0 Center of solvent box is: 65.710222, 28.161524, 103.258920 Adding box at: x=2 y=4 z=1 Center of solvent box is: 65.710222, 28.161524, 84.484571 Adding box at: x=2 y=4 z=2 Center of solvent box is: 65.710222, 28.161524, 65.710222 Adding box at: x=2 y=4 z=3 Center of solvent box is: 65.710222, 28.161524, 46.935873 Adding box at: x=2 y=4 z=4 Center of solvent box is: 65.710222, 28.161524, 28.161524 Adding box at: x=2 y=4 z=5 Center of solvent box is: 65.710222, 28.161524, 9.387175 Adding box at: x=2 y=4 z=6 Center of solvent box is: 65.710222, 28.161524, -9.387175 Adding box at: x=2 y=4 z=7 Center of solvent box is: 65.710222, 28.161524, -28.161524 Adding box at: x=2 y=4 z=8 Center of solvent box is: 65.710222, 28.161524, -46.935873 Adding box at: x=2 y=4 z=9 Center of solvent box is: 65.710222, 28.161524, -65.710222 Adding box at: x=2 y=4 z=10 Center of solvent box is: 65.710222, 28.161524, -84.484571 Adding box at: x=2 y=4 z=11 Center of solvent box is: 65.710222, 28.161524, -103.258920 Adding box at: x=2 y=5 z=0 Center of solvent box is: 65.710222, 9.387175, 103.258920 Adding box at: x=2 y=5 z=1 Center of solvent box is: 65.710222, 9.387175, 84.484571 Adding box at: x=2 y=5 z=2 Center of solvent box is: 65.710222, 9.387175, 65.710222 Adding box at: x=2 y=5 z=3 Center of solvent box is: 65.710222, 9.387175, 46.935873 Adding box at: x=2 y=5 z=4 Center of solvent box is: 65.710222, 9.387175, 28.161524 Adding box at: x=2 y=5 z=5 Center of solvent box is: 65.710222, 9.387175, 9.387175 Adding box at: x=2 y=5 z=6 Center of solvent box is: 65.710222, 9.387175, -9.387175 Adding box at: x=2 y=5 z=7 Center of solvent box is: 65.710222, 9.387175, -28.161524 Adding box at: x=2 y=5 z=8 Center of solvent box is: 65.710222, 9.387175, -46.935873 Adding box at: x=2 y=5 z=9 Center of solvent box is: 65.710222, 9.387175, -65.710222 Adding box at: x=2 y=5 z=10 Center of solvent box is: 65.710222, 9.387175, -84.484571 Adding box at: x=2 y=5 z=11 Center of solvent box is: 65.710222, 9.387175, -103.258920 Adding box at: x=2 y=6 z=0 Center of solvent box is: 65.710222, -9.387175, 103.258920 Adding box at: x=2 y=6 z=1 Center of solvent box is: 65.710222, -9.387175, 84.484571 Adding box at: x=2 y=6 z=2 Center of solvent box is: 65.710222, -9.387175, 65.710222 Adding box at: x=2 y=6 z=3 Center of solvent box is: 65.710222, -9.387175, 46.935873 Adding box at: x=2 y=6 z=4 Center of solvent box is: 65.710222, -9.387175, 28.161524 Adding box at: x=2 y=6 z=5 Center of solvent box is: 65.710222, -9.387175, 9.387175 Adding box at: x=2 y=6 z=6 Center of solvent box is: 65.710222, -9.387175, -9.387175 Adding box at: x=2 y=6 z=7 Center of solvent box is: 65.710222, -9.387175, -28.161524 Adding box at: x=2 y=6 z=8 Center of solvent box is: 65.710222, -9.387175, -46.935873 Adding box at: x=2 y=6 z=9 Center of solvent box is: 65.710222, -9.387175, -65.710222 Adding box at: x=2 y=6 z=10 Center of solvent box is: 65.710222, -9.387175, -84.484571 Adding box at: x=2 y=6 z=11 Center of solvent box is: 65.710222, -9.387175, -103.258920 Adding box at: x=2 y=7 z=0 Center of solvent box is: 65.710222, -28.161524, 103.258920 Adding box at: x=2 y=7 z=1 Center of solvent box is: 65.710222, -28.161524, 84.484571 Adding box at: x=2 y=7 z=2 Center of solvent box is: 65.710222, -28.161524, 65.710222 Adding box at: x=2 y=7 z=3 Center of solvent box is: 65.710222, -28.161524, 46.935873 Adding box at: x=2 y=7 z=4 Center of solvent box is: 65.710222, -28.161524, 28.161524 Adding box at: x=2 y=7 z=5 Center of solvent box is: 65.710222, -28.161524, 9.387175 Adding box at: x=2 y=7 z=6 Center of solvent box is: 65.710222, -28.161524, -9.387175 Adding box at: x=2 y=7 z=7 Center of solvent box is: 65.710222, -28.161524, -28.161524 Adding box at: x=2 y=7 z=8 Center of solvent box is: 65.710222, -28.161524, -46.935873 Adding box at: x=2 y=7 z=9 Center of solvent box is: 65.710222, -28.161524, -65.710222 Adding box at: x=2 y=7 z=10 Center of solvent box is: 65.710222, -28.161524, -84.484571 Adding box at: x=2 y=7 z=11 Center of solvent box is: 65.710222, -28.161524, -103.258920 Adding box at: x=2 y=8 z=0 Center of solvent box is: 65.710222, -46.935873, 103.258920 Adding box at: x=2 y=8 z=1 Center of solvent box is: 65.710222, -46.935873, 84.484571 Adding box at: x=2 y=8 z=2 Center of solvent box is: 65.710222, -46.935873, 65.710222 Adding box at: x=2 y=8 z=3 Center of solvent box is: 65.710222, -46.935873, 46.935873 Adding box at: x=2 y=8 z=4 Center of solvent box is: 65.710222, -46.935873, 28.161524 Adding box at: x=2 y=8 z=5 Center of solvent box is: 65.710222, -46.935873, 9.387175 Adding box at: x=2 y=8 z=6 Center of solvent box is: 65.710222, -46.935873, -9.387175 Adding box at: x=2 y=8 z=7 Center of solvent box is: 65.710222, -46.935873, -28.161524 Adding box at: x=2 y=8 z=8 Center of solvent box is: 65.710222, -46.935873, -46.935873 Adding box at: x=2 y=8 z=9 Center of solvent box is: 65.710222, -46.935873, -65.710222 Adding box at: x=2 y=8 z=10 Center of solvent box is: 65.710222, -46.935873, -84.484571 Adding box at: x=2 y=8 z=11 Center of solvent box is: 65.710222, -46.935873, -103.258920 Adding box at: x=2 y=9 z=0 Center of solvent box is: 65.710222, -65.710222, 103.258920 Adding box at: x=2 y=9 z=1 Center of solvent box is: 65.710222, -65.710222, 84.484571 Adding box at: x=2 y=9 z=2 Center of solvent box is: 65.710222, -65.710222, 65.710222 Adding box at: x=2 y=9 z=3 Center of solvent box is: 65.710222, -65.710222, 46.935873 Adding box at: x=2 y=9 z=4 Center of solvent box is: 65.710222, -65.710222, 28.161524 Adding box at: x=2 y=9 z=5 Center of solvent box is: 65.710222, -65.710222, 9.387175 Adding box at: x=2 y=9 z=6 Center of solvent box is: 65.710222, -65.710222, -9.387175 Adding box at: x=2 y=9 z=7 Center of solvent box is: 65.710222, -65.710222, -28.161524 Adding box at: x=2 y=9 z=8 Center of solvent box is: 65.710222, -65.710222, -46.935873 Adding box at: x=2 y=9 z=9 Center of solvent box is: 65.710222, -65.710222, -65.710222 Adding box at: x=2 y=9 z=10 Center of solvent box is: 65.710222, -65.710222, -84.484571 Adding box at: x=2 y=9 z=11 Center of solvent box is: 65.710222, -65.710222, -103.258920 Adding box at: x=2 y=10 z=0 Center of solvent box is: 65.710222, -84.484571, 103.258920 Adding box at: x=2 y=10 z=1 Center of solvent box is: 65.710222, -84.484571, 84.484571 Adding box at: x=2 y=10 z=2 Center of solvent box is: 65.710222, -84.484571, 65.710222 Adding box at: x=2 y=10 z=3 Center of solvent box is: 65.710222, -84.484571, 46.935873 Adding box at: x=2 y=10 z=4 Center of solvent box is: 65.710222, -84.484571, 28.161524 Adding box at: x=2 y=10 z=5 Center of solvent box is: 65.710222, -84.484571, 9.387175 Adding box at: x=2 y=10 z=6 Center of solvent box is: 65.710222, -84.484571, -9.387175 Adding box at: x=2 y=10 z=7 Center of solvent box is: 65.710222, -84.484571, -28.161524 Adding box at: x=2 y=10 z=8 Center of solvent box is: 65.710222, -84.484571, -46.935873 Adding box at: x=2 y=10 z=9 Center of solvent box is: 65.710222, -84.484571, -65.710222 Adding box at: x=2 y=10 z=10 Center of solvent box is: 65.710222, -84.484571, -84.484571 Adding box at: x=2 y=10 z=11 Center of solvent box is: 65.710222, -84.484571, -103.258920 Adding box at: x=2 y=11 z=0 Center of solvent box is: 65.710222, -103.258920, 103.258920 Adding box at: x=2 y=11 z=1 Center of solvent box is: 65.710222, -103.258920, 84.484571 Adding box at: x=2 y=11 z=2 Center of solvent box is: 65.710222, -103.258920, 65.710222 Adding box at: x=2 y=11 z=3 Center of solvent box is: 65.710222, -103.258920, 46.935873 Adding box at: x=2 y=11 z=4 Center of solvent box is: 65.710222, -103.258920, 28.161524 Adding box at: x=2 y=11 z=5 Center of solvent box is: 65.710222, -103.258920, 9.387175 Adding box at: x=2 y=11 z=6 Center of solvent box is: 65.710222, -103.258920, -9.387175 Adding box at: x=2 y=11 z=7 Center of solvent box is: 65.710222, -103.258920, -28.161524 Adding box at: x=2 y=11 z=8 Center of solvent box is: 65.710222, -103.258920, -46.935873 Adding box at: x=2 y=11 z=9 Center of solvent box is: 65.710222, -103.258920, -65.710222 Adding box at: x=2 y=11 z=10 Center of solvent box is: 65.710222, -103.258920, -84.484571 Adding box at: x=2 y=11 z=11 Center of solvent box is: 65.710222, -103.258920, -103.258920 Adding box at: x=3 y=0 z=0 Center of solvent box is: 46.935873, 103.258920, 103.258920 Adding box at: x=3 y=0 z=1 Center of solvent box is: 46.935873, 103.258920, 84.484571 Adding box at: x=3 y=0 z=2 Center of solvent box is: 46.935873, 103.258920, 65.710222 Adding box at: x=3 y=0 z=3 Center of solvent box is: 46.935873, 103.258920, 46.935873 Adding box at: x=3 y=0 z=4 Center of solvent box is: 46.935873, 103.258920, 28.161524 Adding box at: x=3 y=0 z=5 Center of solvent box is: 46.935873, 103.258920, 9.387175 Adding box at: x=3 y=0 z=6 Center of solvent box is: 46.935873, 103.258920, -9.387175 Adding box at: x=3 y=0 z=7 Center of solvent box is: 46.935873, 103.258920, -28.161524 Adding box at: x=3 y=0 z=8 Center of solvent box is: 46.935873, 103.258920, -46.935873 Adding box at: x=3 y=0 z=9 Center of solvent box is: 46.935873, 103.258920, -65.710222 Adding box at: x=3 y=0 z=10 Center of solvent box is: 46.935873, 103.258920, -84.484571 Adding box at: x=3 y=0 z=11 Center of solvent box is: 46.935873, 103.258920, -103.258920 Adding box at: x=3 y=1 z=0 Center of solvent box is: 46.935873, 84.484571, 103.258920 Adding box at: x=3 y=1 z=1 Center of solvent box is: 46.935873, 84.484571, 84.484571 Adding box at: x=3 y=1 z=2 Center of solvent box is: 46.935873, 84.484571, 65.710222 Adding box at: x=3 y=1 z=3 Center of solvent box is: 46.935873, 84.484571, 46.935873 Adding box at: x=3 y=1 z=4 Center of solvent box is: 46.935873, 84.484571, 28.161524 Adding box at: x=3 y=1 z=5 Center of solvent box is: 46.935873, 84.484571, 9.387175 Adding box at: x=3 y=1 z=6 Center of solvent box is: 46.935873, 84.484571, -9.387175 Adding box at: x=3 y=1 z=7 Center of solvent box is: 46.935873, 84.484571, -28.161524 Adding box at: x=3 y=1 z=8 Center of solvent box is: 46.935873, 84.484571, -46.935873 Adding box at: x=3 y=1 z=9 Center of solvent box is: 46.935873, 84.484571, -65.710222 Adding box at: x=3 y=1 z=10 Center of solvent box is: 46.935873, 84.484571, -84.484571 Adding box at: x=3 y=1 z=11 Center of solvent box is: 46.935873, 84.484571, -103.258920 Adding box at: x=3 y=2 z=0 Center of solvent box is: 46.935873, 65.710222, 103.258920 Adding box at: x=3 y=2 z=1 Center of solvent box is: 46.935873, 65.710222, 84.484571 Adding box at: x=3 y=2 z=2 Center of solvent box is: 46.935873, 65.710222, 65.710222 Adding box at: x=3 y=2 z=3 Center of solvent box is: 46.935873, 65.710222, 46.935873 Adding box at: x=3 y=2 z=4 Center of solvent box is: 46.935873, 65.710222, 28.161524 Adding box at: x=3 y=2 z=5 Center of solvent box is: 46.935873, 65.710222, 9.387175 Adding box at: x=3 y=2 z=6 Center of solvent box is: 46.935873, 65.710222, -9.387175 Adding box at: x=3 y=2 z=7 Center of solvent box is: 46.935873, 65.710222, -28.161524 Adding box at: x=3 y=2 z=8 Center of solvent box is: 46.935873, 65.710222, -46.935873 Adding box at: x=3 y=2 z=9 Center of solvent box is: 46.935873, 65.710222, -65.710222 Adding box at: x=3 y=2 z=10 Center of solvent box is: 46.935873, 65.710222, -84.484571 Adding box at: x=3 y=2 z=11 Center of solvent box is: 46.935873, 65.710222, -103.258920 Adding box at: x=3 y=3 z=0 Center of solvent box is: 46.935873, 46.935873, 103.258920 Adding box at: x=3 y=3 z=1 Center of solvent box is: 46.935873, 46.935873, 84.484571 Adding box at: x=3 y=3 z=2 Center of solvent box is: 46.935873, 46.935873, 65.710222 Adding box at: x=3 y=3 z=3 Center of solvent box is: 46.935873, 46.935873, 46.935873 Adding box at: x=3 y=3 z=4 Center of solvent box is: 46.935873, 46.935873, 28.161524 Adding box at: x=3 y=3 z=5 Center of solvent box is: 46.935873, 46.935873, 9.387175 Adding box at: x=3 y=3 z=6 Center of solvent box is: 46.935873, 46.935873, -9.387175 Adding box at: x=3 y=3 z=7 Center of solvent box is: 46.935873, 46.935873, -28.161524 Adding box at: x=3 y=3 z=8 Center of solvent box is: 46.935873, 46.935873, -46.935873 Adding box at: x=3 y=3 z=9 Center of solvent box is: 46.935873, 46.935873, -65.710222 Adding box at: x=3 y=3 z=10 Center of solvent box is: 46.935873, 46.935873, -84.484571 Adding box at: x=3 y=3 z=11 Center of solvent box is: 46.935873, 46.935873, -103.258920 Adding box at: x=3 y=4 z=0 Center of solvent box is: 46.935873, 28.161524, 103.258920 Adding box at: x=3 y=4 z=1 Center of solvent box is: 46.935873, 28.161524, 84.484571 Adding box at: x=3 y=4 z=2 Center of solvent box is: 46.935873, 28.161524, 65.710222 Adding box at: x=3 y=4 z=3 Center of solvent box is: 46.935873, 28.161524, 46.935873 Adding box at: x=3 y=4 z=4 Center of solvent box is: 46.935873, 28.161524, 28.161524 Adding box at: x=3 y=4 z=5 Center of solvent box is: 46.935873, 28.161524, 9.387175 Adding box at: x=3 y=4 z=6 Center of solvent box is: 46.935873, 28.161524, -9.387175 Adding box at: x=3 y=4 z=7 Center of solvent box is: 46.935873, 28.161524, -28.161524 Adding box at: x=3 y=4 z=8 Center of solvent box is: 46.935873, 28.161524, -46.935873 Adding box at: x=3 y=4 z=9 Center of solvent box is: 46.935873, 28.161524, -65.710222 Adding box at: x=3 y=4 z=10 Center of solvent box is: 46.935873, 28.161524, -84.484571 Adding box at: x=3 y=4 z=11 Center of solvent box is: 46.935873, 28.161524, -103.258920 Adding box at: x=3 y=5 z=0 Center of solvent box is: 46.935873, 9.387175, 103.258920 Adding box at: x=3 y=5 z=1 Center of solvent box is: 46.935873, 9.387175, 84.484571 Adding box at: x=3 y=5 z=2 Center of solvent box is: 46.935873, 9.387175, 65.710222 Adding box at: x=3 y=5 z=3 Center of solvent box is: 46.935873, 9.387175, 46.935873 Adding box at: x=3 y=5 z=4 Center of solvent box is: 46.935873, 9.387175, 28.161524 Adding box at: x=3 y=5 z=5 Center of solvent box is: 46.935873, 9.387175, 9.387175 Adding box at: x=3 y=5 z=6 Center of solvent box is: 46.935873, 9.387175, -9.387175 Adding box at: x=3 y=5 z=7 Center of solvent box is: 46.935873, 9.387175, -28.161524 Adding box at: x=3 y=5 z=8 Center of solvent box is: 46.935873, 9.387175, -46.935873 Adding box at: x=3 y=5 z=9 Center of solvent box is: 46.935873, 9.387175, -65.710222 Adding box at: x=3 y=5 z=10 Center of solvent box is: 46.935873, 9.387175, -84.484571 Adding box at: x=3 y=5 z=11 Center of solvent box is: 46.935873, 9.387175, -103.258920 Adding box at: x=3 y=6 z=0 Center of solvent box is: 46.935873, -9.387175, 103.258920 Adding box at: x=3 y=6 z=1 Center of solvent box is: 46.935873, -9.387175, 84.484571 Adding box at: x=3 y=6 z=2 Center of solvent box is: 46.935873, -9.387175, 65.710222 Adding box at: x=3 y=6 z=3 Center of solvent box is: 46.935873, -9.387175, 46.935873 Adding box at: x=3 y=6 z=4 Center of solvent box is: 46.935873, -9.387175, 28.161524 Adding box at: x=3 y=6 z=5 Center of solvent box is: 46.935873, -9.387175, 9.387175 Adding box at: x=3 y=6 z=6 Center of solvent box is: 46.935873, -9.387175, -9.387175 Adding box at: x=3 y=6 z=7 Center of solvent box is: 46.935873, -9.387175, -28.161524 Adding box at: x=3 y=6 z=8 Center of solvent box is: 46.935873, -9.387175, -46.935873 Adding box at: x=3 y=6 z=9 Center of solvent box is: 46.935873, -9.387175, -65.710222 Adding box at: x=3 y=6 z=10 Center of solvent box is: 46.935873, -9.387175, -84.484571 Adding box at: x=3 y=6 z=11 Center of solvent box is: 46.935873, -9.387175, -103.258920 Adding box at: x=3 y=7 z=0 Center of solvent box is: 46.935873, -28.161524, 103.258920 Adding box at: x=3 y=7 z=1 Center of solvent box is: 46.935873, -28.161524, 84.484571 Adding box at: x=3 y=7 z=2 Center of solvent box is: 46.935873, -28.161524, 65.710222 Adding box at: x=3 y=7 z=3 Center of solvent box is: 46.935873, -28.161524, 46.935873 Adding box at: x=3 y=7 z=4 Center of solvent box is: 46.935873, -28.161524, 28.161524 Adding box at: x=3 y=7 z=5 Center of solvent box is: 46.935873, -28.161524, 9.387175 Adding box at: x=3 y=7 z=6 Center of solvent box is: 46.935873, -28.161524, -9.387175 Adding box at: x=3 y=7 z=7 Center of solvent box is: 46.935873, -28.161524, -28.161524 Adding box at: x=3 y=7 z=8 Center of solvent box is: 46.935873, -28.161524, -46.935873 Adding box at: x=3 y=7 z=9 Center of solvent box is: 46.935873, -28.161524, -65.710222 Adding box at: x=3 y=7 z=10 Center of solvent box is: 46.935873, -28.161524, -84.484571 Adding box at: x=3 y=7 z=11 Center of solvent box is: 46.935873, -28.161524, -103.258920 Adding box at: x=3 y=8 z=0 Center of solvent box is: 46.935873, -46.935873, 103.258920 Adding box at: x=3 y=8 z=1 Center of solvent box is: 46.935873, -46.935873, 84.484571 Adding box at: x=3 y=8 z=2 Center of solvent box is: 46.935873, -46.935873, 65.710222 Adding box at: x=3 y=8 z=3 Center of solvent box is: 46.935873, -46.935873, 46.935873 Adding box at: x=3 y=8 z=4 Center of solvent box is: 46.935873, -46.935873, 28.161524 Adding box at: x=3 y=8 z=5 Center of solvent box is: 46.935873, -46.935873, 9.387175 Adding box at: x=3 y=8 z=6 Center of solvent box is: 46.935873, -46.935873, -9.387175 Adding box at: x=3 y=8 z=7 Center of solvent box is: 46.935873, -46.935873, -28.161524 Adding box at: x=3 y=8 z=8 Center of solvent box is: 46.935873, -46.935873, -46.935873 Adding box at: x=3 y=8 z=9 Center of solvent box is: 46.935873, -46.935873, -65.710222 Adding box at: x=3 y=8 z=10 Center of solvent box is: 46.935873, -46.935873, -84.484571 Adding box at: x=3 y=8 z=11 Center of solvent box is: 46.935873, -46.935873, -103.258920 Adding box at: x=3 y=9 z=0 Center of solvent box is: 46.935873, -65.710222, 103.258920 Adding box at: x=3 y=9 z=1 Center of solvent box is: 46.935873, -65.710222, 84.484571 Adding box at: x=3 y=9 z=2 Center of solvent box is: 46.935873, -65.710222, 65.710222 Adding box at: x=3 y=9 z=3 Center of solvent box is: 46.935873, -65.710222, 46.935873 Adding box at: x=3 y=9 z=4 Center of solvent box is: 46.935873, -65.710222, 28.161524 Adding box at: x=3 y=9 z=5 Center of solvent box is: 46.935873, -65.710222, 9.387175 Adding box at: x=3 y=9 z=6 Center of solvent box is: 46.935873, -65.710222, -9.387175 Adding box at: x=3 y=9 z=7 Center of solvent box is: 46.935873, -65.710222, -28.161524 Adding box at: x=3 y=9 z=8 Center of solvent box is: 46.935873, -65.710222, -46.935873 Adding box at: x=3 y=9 z=9 Center of solvent box is: 46.935873, -65.710222, -65.710222 Adding box at: x=3 y=9 z=10 Center of solvent box is: 46.935873, -65.710222, -84.484571 Adding box at: x=3 y=9 z=11 Center of solvent box is: 46.935873, -65.710222, -103.258920 Adding box at: x=3 y=10 z=0 Center of solvent box is: 46.935873, -84.484571, 103.258920 Adding box at: x=3 y=10 z=1 Center of solvent box is: 46.935873, -84.484571, 84.484571 Adding box at: x=3 y=10 z=2 Center of solvent box is: 46.935873, -84.484571, 65.710222 Adding box at: x=3 y=10 z=3 Center of solvent box is: 46.935873, -84.484571, 46.935873 Adding box at: x=3 y=10 z=4 Center of solvent box is: 46.935873, -84.484571, 28.161524 Adding box at: x=3 y=10 z=5 Center of solvent box is: 46.935873, -84.484571, 9.387175 Adding box at: x=3 y=10 z=6 Center of solvent box is: 46.935873, -84.484571, -9.387175 Adding box at: x=3 y=10 z=7 Center of solvent box is: 46.935873, -84.484571, -28.161524 Adding box at: x=3 y=10 z=8 Center of solvent box is: 46.935873, -84.484571, -46.935873 Adding box at: x=3 y=10 z=9 Center of solvent box is: 46.935873, -84.484571, -65.710222 Adding box at: x=3 y=10 z=10 Center of solvent box is: 46.935873, -84.484571, -84.484571 Adding box at: x=3 y=10 z=11 Center of solvent box is: 46.935873, -84.484571, -103.258920 Adding box at: x=3 y=11 z=0 Center of solvent box is: 46.935873, -103.258920, 103.258920 Adding box at: x=3 y=11 z=1 Center of solvent box is: 46.935873, -103.258920, 84.484571 Adding box at: x=3 y=11 z=2 Center of solvent box is: 46.935873, -103.258920, 65.710222 Adding box at: x=3 y=11 z=3 Center of solvent box is: 46.935873, -103.258920, 46.935873 Adding box at: x=3 y=11 z=4 Center of solvent box is: 46.935873, -103.258920, 28.161524 Adding box at: x=3 y=11 z=5 Center of solvent box is: 46.935873, -103.258920, 9.387175 Adding box at: x=3 y=11 z=6 Center of solvent box is: 46.935873, -103.258920, -9.387175 Adding box at: x=3 y=11 z=7 Center of solvent box is: 46.935873, -103.258920, -28.161524 Adding box at: x=3 y=11 z=8 Center of solvent box is: 46.935873, -103.258920, -46.935873 Adding box at: x=3 y=11 z=9 Center of solvent box is: 46.935873, -103.258920, -65.710222 Adding box at: x=3 y=11 z=10 Center of solvent box is: 46.935873, -103.258920, -84.484571 Adding box at: x=3 y=11 z=11 Center of solvent box is: 46.935873, -103.258920, -103.258920 Adding box at: x=4 y=0 z=0 Center of solvent box is: 28.161524, 103.258920, 103.258920 Adding box at: x=4 y=0 z=1 Center of solvent box is: 28.161524, 103.258920, 84.484571 Adding box at: x=4 y=0 z=2 Center of solvent box is: 28.161524, 103.258920, 65.710222 Adding box at: x=4 y=0 z=3 Center of solvent box is: 28.161524, 103.258920, 46.935873 Adding box at: x=4 y=0 z=4 Center of solvent box is: 28.161524, 103.258920, 28.161524 Adding box at: x=4 y=0 z=5 Center of solvent box is: 28.161524, 103.258920, 9.387175 Adding box at: x=4 y=0 z=6 Center of solvent box is: 28.161524, 103.258920, -9.387175 Adding box at: x=4 y=0 z=7 Center of solvent box is: 28.161524, 103.258920, -28.161524 Adding box at: x=4 y=0 z=8 Center of solvent box is: 28.161524, 103.258920, -46.935873 Adding box at: x=4 y=0 z=9 Center of solvent box is: 28.161524, 103.258920, -65.710222 Adding box at: x=4 y=0 z=10 Center of solvent box is: 28.161524, 103.258920, -84.484571 Adding box at: x=4 y=0 z=11 Center of solvent box is: 28.161524, 103.258920, -103.258920 Adding box at: x=4 y=1 z=0 Center of solvent box is: 28.161524, 84.484571, 103.258920 Adding box at: x=4 y=1 z=1 Center of solvent box is: 28.161524, 84.484571, 84.484571 Adding box at: x=4 y=1 z=2 Center of solvent box is: 28.161524, 84.484571, 65.710222 Adding box at: x=4 y=1 z=3 Center of solvent box is: 28.161524, 84.484571, 46.935873 Adding box at: x=4 y=1 z=4 Center of solvent box is: 28.161524, 84.484571, 28.161524 Adding box at: x=4 y=1 z=5 Center of solvent box is: 28.161524, 84.484571, 9.387175 Adding box at: x=4 y=1 z=6 Center of solvent box is: 28.161524, 84.484571, -9.387175 Adding box at: x=4 y=1 z=7 Center of solvent box is: 28.161524, 84.484571, -28.161524 Adding box at: x=4 y=1 z=8 Center of solvent box is: 28.161524, 84.484571, -46.935873 Adding box at: x=4 y=1 z=9 Center of solvent box is: 28.161524, 84.484571, -65.710222 Adding box at: x=4 y=1 z=10 Center of solvent box is: 28.161524, 84.484571, -84.484571 Adding box at: x=4 y=1 z=11 Center of solvent box is: 28.161524, 84.484571, -103.258920 Adding box at: x=4 y=2 z=0 Center of solvent box is: 28.161524, 65.710222, 103.258920 Adding box at: x=4 y=2 z=1 Center of solvent box is: 28.161524, 65.710222, 84.484571 Adding box at: x=4 y=2 z=2 Center of solvent box is: 28.161524, 65.710222, 65.710222 Adding box at: x=4 y=2 z=3 Center of solvent box is: 28.161524, 65.710222, 46.935873 Adding box at: x=4 y=2 z=4 Center of solvent box is: 28.161524, 65.710222, 28.161524 Adding box at: x=4 y=2 z=5 Center of solvent box is: 28.161524, 65.710222, 9.387175 Adding box at: x=4 y=2 z=6 Center of solvent box is: 28.161524, 65.710222, -9.387175 Adding box at: x=4 y=2 z=7 Center of solvent box is: 28.161524, 65.710222, -28.161524 Adding box at: x=4 y=2 z=8 Center of solvent box is: 28.161524, 65.710222, -46.935873 Adding box at: x=4 y=2 z=9 Center of solvent box is: 28.161524, 65.710222, -65.710222 Adding box at: x=4 y=2 z=10 Center of solvent box is: 28.161524, 65.710222, -84.484571 Adding box at: x=4 y=2 z=11 Center of solvent box is: 28.161524, 65.710222, -103.258920 Adding box at: x=4 y=3 z=0 Center of solvent box is: 28.161524, 46.935873, 103.258920 Adding box at: x=4 y=3 z=1 Center of solvent box is: 28.161524, 46.935873, 84.484571 Adding box at: x=4 y=3 z=2 Center of solvent box is: 28.161524, 46.935873, 65.710222 Adding box at: x=4 y=3 z=3 Center of solvent box is: 28.161524, 46.935873, 46.935873 Adding box at: x=4 y=3 z=4 Center of solvent box is: 28.161524, 46.935873, 28.161524 Adding box at: x=4 y=3 z=5 Center of solvent box is: 28.161524, 46.935873, 9.387175 Adding box at: x=4 y=3 z=6 Center of solvent box is: 28.161524, 46.935873, -9.387175 Adding box at: x=4 y=3 z=7 Center of solvent box is: 28.161524, 46.935873, -28.161524 Adding box at: x=4 y=3 z=8 Center of solvent box is: 28.161524, 46.935873, -46.935873 Adding box at: x=4 y=3 z=9 Center of solvent box is: 28.161524, 46.935873, -65.710222 Adding box at: x=4 y=3 z=10 Center of solvent box is: 28.161524, 46.935873, -84.484571 Adding box at: x=4 y=3 z=11 Center of solvent box is: 28.161524, 46.935873, -103.258920 Adding box at: x=4 y=4 z=0 Center of solvent box is: 28.161524, 28.161524, 103.258920 Adding box at: x=4 y=4 z=1 Center of solvent box is: 28.161524, 28.161524, 84.484571 Adding box at: x=4 y=4 z=2 Center of solvent box is: 28.161524, 28.161524, 65.710222 Adding box at: x=4 y=4 z=3 Center of solvent box is: 28.161524, 28.161524, 46.935873 Adding box at: x=4 y=4 z=4 Center of solvent box is: 28.161524, 28.161524, 28.161524 Adding box at: x=4 y=4 z=5 Center of solvent box is: 28.161524, 28.161524, 9.387175 Adding box at: x=4 y=4 z=6 Center of solvent box is: 28.161524, 28.161524, -9.387175 Adding box at: x=4 y=4 z=7 Center of solvent box is: 28.161524, 28.161524, -28.161524 Adding box at: x=4 y=4 z=8 Center of solvent box is: 28.161524, 28.161524, -46.935873 Adding box at: x=4 y=4 z=9 Center of solvent box is: 28.161524, 28.161524, -65.710222 Adding box at: x=4 y=4 z=10 Center of solvent box is: 28.161524, 28.161524, -84.484571 Adding box at: x=4 y=4 z=11 Center of solvent box is: 28.161524, 28.161524, -103.258920 Adding box at: x=4 y=5 z=0 Center of solvent box is: 28.161524, 9.387175, 103.258920 Adding box at: x=4 y=5 z=1 Center of solvent box is: 28.161524, 9.387175, 84.484571 Adding box at: x=4 y=5 z=2 Center of solvent box is: 28.161524, 9.387175, 65.710222 Adding box at: x=4 y=5 z=3 Center of solvent box is: 28.161524, 9.387175, 46.935873 Adding box at: x=4 y=5 z=4 Center of solvent box is: 28.161524, 9.387175, 28.161524 Adding box at: x=4 y=5 z=5 Center of solvent box is: 28.161524, 9.387175, 9.387175 Adding box at: x=4 y=5 z=6 Center of solvent box is: 28.161524, 9.387175, -9.387175 Adding box at: x=4 y=5 z=7 Center of solvent box is: 28.161524, 9.387175, -28.161524 Adding box at: x=4 y=5 z=8 Center of solvent box is: 28.161524, 9.387175, -46.935873 Adding box at: x=4 y=5 z=9 Center of solvent box is: 28.161524, 9.387175, -65.710222 Adding box at: x=4 y=5 z=10 Center of solvent box is: 28.161524, 9.387175, -84.484571 Adding box at: x=4 y=5 z=11 Center of solvent box is: 28.161524, 9.387175, -103.258920 Adding box at: x=4 y=6 z=0 Center of solvent box is: 28.161524, -9.387175, 103.258920 Adding box at: x=4 y=6 z=1 Center of solvent box is: 28.161524, -9.387175, 84.484571 Adding box at: x=4 y=6 z=2 Center of solvent box is: 28.161524, -9.387175, 65.710222 Adding box at: x=4 y=6 z=3 Center of solvent box is: 28.161524, -9.387175, 46.935873 Adding box at: x=4 y=6 z=4 Center of solvent box is: 28.161524, -9.387175, 28.161524 Adding box at: x=4 y=6 z=5 Center of solvent box is: 28.161524, -9.387175, 9.387175 Adding box at: x=4 y=6 z=6 Center of solvent box is: 28.161524, -9.387175, -9.387175 Adding box at: x=4 y=6 z=7 Center of solvent box is: 28.161524, -9.387175, -28.161524 Adding box at: x=4 y=6 z=8 Center of solvent box is: 28.161524, -9.387175, -46.935873 Adding box at: x=4 y=6 z=9 Center of solvent box is: 28.161524, -9.387175, -65.710222 Adding box at: x=4 y=6 z=10 Center of solvent box is: 28.161524, -9.387175, -84.484571 Adding box at: x=4 y=6 z=11 Center of solvent box is: 28.161524, -9.387175, -103.258920 Adding box at: x=4 y=7 z=0 Center of solvent box is: 28.161524, -28.161524, 103.258920 Adding box at: x=4 y=7 z=1 Center of solvent box is: 28.161524, -28.161524, 84.484571 Adding box at: x=4 y=7 z=2 Center of solvent box is: 28.161524, -28.161524, 65.710222 Adding box at: x=4 y=7 z=3 Center of solvent box is: 28.161524, -28.161524, 46.935873 Adding box at: x=4 y=7 z=4 Center of solvent box is: 28.161524, -28.161524, 28.161524 Adding box at: x=4 y=7 z=5 Center of solvent box is: 28.161524, -28.161524, 9.387175 Adding box at: x=4 y=7 z=6 Center of solvent box is: 28.161524, -28.161524, -9.387175 Adding box at: x=4 y=7 z=7 Center of solvent box is: 28.161524, -28.161524, -28.161524 Adding box at: x=4 y=7 z=8 Center of solvent box is: 28.161524, -28.161524, -46.935873 Adding box at: x=4 y=7 z=9 Center of solvent box is: 28.161524, -28.161524, -65.710222 Adding box at: x=4 y=7 z=10 Center of solvent box is: 28.161524, -28.161524, -84.484571 Adding box at: x=4 y=7 z=11 Center of solvent box is: 28.161524, -28.161524, -103.258920 Adding box at: x=4 y=8 z=0 Center of solvent box is: 28.161524, -46.935873, 103.258920 Adding box at: x=4 y=8 z=1 Center of solvent box is: 28.161524, -46.935873, 84.484571 Adding box at: x=4 y=8 z=2 Center of solvent box is: 28.161524, -46.935873, 65.710222 Adding box at: x=4 y=8 z=3 Center of solvent box is: 28.161524, -46.935873, 46.935873 Adding box at: x=4 y=8 z=4 Center of solvent box is: 28.161524, -46.935873, 28.161524 Adding box at: x=4 y=8 z=5 Center of solvent box is: 28.161524, -46.935873, 9.387175 Adding box at: x=4 y=8 z=6 Center of solvent box is: 28.161524, -46.935873, -9.387175 Adding box at: x=4 y=8 z=7 Center of solvent box is: 28.161524, -46.935873, -28.161524 Adding box at: x=4 y=8 z=8 Center of solvent box is: 28.161524, -46.935873, -46.935873 Adding box at: x=4 y=8 z=9 Center of solvent box is: 28.161524, -46.935873, -65.710222 Adding box at: x=4 y=8 z=10 Center of solvent box is: 28.161524, -46.935873, -84.484571 Adding box at: x=4 y=8 z=11 Center of solvent box is: 28.161524, -46.935873, -103.258920 Adding box at: x=4 y=9 z=0 Center of solvent box is: 28.161524, -65.710222, 103.258920 Adding box at: x=4 y=9 z=1 Center of solvent box is: 28.161524, -65.710222, 84.484571 Adding box at: x=4 y=9 z=2 Center of solvent box is: 28.161524, -65.710222, 65.710222 Adding box at: x=4 y=9 z=3 Center of solvent box is: 28.161524, -65.710222, 46.935873 Adding box at: x=4 y=9 z=4 Center of solvent box is: 28.161524, -65.710222, 28.161524 Adding box at: x=4 y=9 z=5 Center of solvent box is: 28.161524, -65.710222, 9.387175 Adding box at: x=4 y=9 z=6 Center of solvent box is: 28.161524, -65.710222, -9.387175 Adding box at: x=4 y=9 z=7 Center of solvent box is: 28.161524, -65.710222, -28.161524 Adding box at: x=4 y=9 z=8 Center of solvent box is: 28.161524, -65.710222, -46.935873 Adding box at: x=4 y=9 z=9 Center of solvent box is: 28.161524, -65.710222, -65.710222 Adding box at: x=4 y=9 z=10 Center of solvent box is: 28.161524, -65.710222, -84.484571 Adding box at: x=4 y=9 z=11 Center of solvent box is: 28.161524, -65.710222, -103.258920 Adding box at: x=4 y=10 z=0 Center of solvent box is: 28.161524, -84.484571, 103.258920 Adding box at: x=4 y=10 z=1 Center of solvent box is: 28.161524, -84.484571, 84.484571 Adding box at: x=4 y=10 z=2 Center of solvent box is: 28.161524, -84.484571, 65.710222 Adding box at: x=4 y=10 z=3 Center of solvent box is: 28.161524, -84.484571, 46.935873 Adding box at: x=4 y=10 z=4 Center of solvent box is: 28.161524, -84.484571, 28.161524 Adding box at: x=4 y=10 z=5 Center of solvent box is: 28.161524, -84.484571, 9.387175 Adding box at: x=4 y=10 z=6 Center of solvent box is: 28.161524, -84.484571, -9.387175 Adding box at: x=4 y=10 z=7 Center of solvent box is: 28.161524, -84.484571, -28.161524 Adding box at: x=4 y=10 z=8 Center of solvent box is: 28.161524, -84.484571, -46.935873 Adding box at: x=4 y=10 z=9 Center of solvent box is: 28.161524, -84.484571, -65.710222 Adding box at: x=4 y=10 z=10 Center of solvent box is: 28.161524, -84.484571, -84.484571 Adding box at: x=4 y=10 z=11 Center of solvent box is: 28.161524, -84.484571, -103.258920 Adding box at: x=4 y=11 z=0 Center of solvent box is: 28.161524, -103.258920, 103.258920 Adding box at: x=4 y=11 z=1 Center of solvent box is: 28.161524, -103.258920, 84.484571 Adding box at: x=4 y=11 z=2 Center of solvent box is: 28.161524, -103.258920, 65.710222 Adding box at: x=4 y=11 z=3 Center of solvent box is: 28.161524, -103.258920, 46.935873 Adding box at: x=4 y=11 z=4 Center of solvent box is: 28.161524, -103.258920, 28.161524 Adding box at: x=4 y=11 z=5 Center of solvent box is: 28.161524, -103.258920, 9.387175 Adding box at: x=4 y=11 z=6 Center of solvent box is: 28.161524, -103.258920, -9.387175 Adding box at: x=4 y=11 z=7 Center of solvent box is: 28.161524, -103.258920, -28.161524 Adding box at: x=4 y=11 z=8 Center of solvent box is: 28.161524, -103.258920, -46.935873 Adding box at: x=4 y=11 z=9 Center of solvent box is: 28.161524, -103.258920, -65.710222 Adding box at: x=4 y=11 z=10 Center of solvent box is: 28.161524, -103.258920, -84.484571 Adding box at: x=4 y=11 z=11 Center of solvent box is: 28.161524, -103.258920, -103.258920 Adding box at: x=5 y=0 z=0 Center of solvent box is: 9.387175, 103.258920, 103.258920 Adding box at: x=5 y=0 z=1 Center of solvent box is: 9.387175, 103.258920, 84.484571 Adding box at: x=5 y=0 z=2 Center of solvent box is: 9.387175, 103.258920, 65.710222 Adding box at: x=5 y=0 z=3 Center of solvent box is: 9.387175, 103.258920, 46.935873 Adding box at: x=5 y=0 z=4 Center of solvent box is: 9.387175, 103.258920, 28.161524 Adding box at: x=5 y=0 z=5 Center of solvent box is: 9.387175, 103.258920, 9.387175 Adding box at: x=5 y=0 z=6 Center of solvent box is: 9.387175, 103.258920, -9.387175 Adding box at: x=5 y=0 z=7 Center of solvent box is: 9.387175, 103.258920, -28.161524 Adding box at: x=5 y=0 z=8 Center of solvent box is: 9.387175, 103.258920, -46.935873 Adding box at: x=5 y=0 z=9 Center of solvent box is: 9.387175, 103.258920, -65.710222 Adding box at: x=5 y=0 z=10 Center of solvent box is: 9.387175, 103.258920, -84.484571 Adding box at: x=5 y=0 z=11 Center of solvent box is: 9.387175, 103.258920, -103.258920 Adding box at: x=5 y=1 z=0 Center of solvent box is: 9.387175, 84.484571, 103.258920 Adding box at: x=5 y=1 z=1 Center of solvent box is: 9.387175, 84.484571, 84.484571 Adding box at: x=5 y=1 z=2 Center of solvent box is: 9.387175, 84.484571, 65.710222 Adding box at: x=5 y=1 z=3 Center of solvent box is: 9.387175, 84.484571, 46.935873 Adding box at: x=5 y=1 z=4 Center of solvent box is: 9.387175, 84.484571, 28.161524 Adding box at: x=5 y=1 z=5 Center of solvent box is: 9.387175, 84.484571, 9.387175 Adding box at: x=5 y=1 z=6 Center of solvent box is: 9.387175, 84.484571, -9.387175 Adding box at: x=5 y=1 z=7 Center of solvent box is: 9.387175, 84.484571, -28.161524 Adding box at: x=5 y=1 z=8 Center of solvent box is: 9.387175, 84.484571, -46.935873 Adding box at: x=5 y=1 z=9 Center of solvent box is: 9.387175, 84.484571, -65.710222 Adding box at: x=5 y=1 z=10 Center of solvent box is: 9.387175, 84.484571, -84.484571 Adding box at: x=5 y=1 z=11 Center of solvent box is: 9.387175, 84.484571, -103.258920 Adding box at: x=5 y=2 z=0 Center of solvent box is: 9.387175, 65.710222, 103.258920 Adding box at: x=5 y=2 z=1 Center of solvent box is: 9.387175, 65.710222, 84.484571 Adding box at: x=5 y=2 z=2 Center of solvent box is: 9.387175, 65.710222, 65.710222 Adding box at: x=5 y=2 z=3 Center of solvent box is: 9.387175, 65.710222, 46.935873 Adding box at: x=5 y=2 z=4 Center of solvent box is: 9.387175, 65.710222, 28.161524 Adding box at: x=5 y=2 z=5 Center of solvent box is: 9.387175, 65.710222, 9.387175 Adding box at: x=5 y=2 z=6 Center of solvent box is: 9.387175, 65.710222, -9.387175 Adding box at: x=5 y=2 z=7 Center of solvent box is: 9.387175, 65.710222, -28.161524 Adding box at: x=5 y=2 z=8 Center of solvent box is: 9.387175, 65.710222, -46.935873 Adding box at: x=5 y=2 z=9 Center of solvent box is: 9.387175, 65.710222, -65.710222 Adding box at: x=5 y=2 z=10 Center of solvent box is: 9.387175, 65.710222, -84.484571 Adding box at: x=5 y=2 z=11 Center of solvent box is: 9.387175, 65.710222, -103.258920 Adding box at: x=5 y=3 z=0 Center of solvent box is: 9.387175, 46.935873, 103.258920 Adding box at: x=5 y=3 z=1 Center of solvent box is: 9.387175, 46.935873, 84.484571 Adding box at: x=5 y=3 z=2 Center of solvent box is: 9.387175, 46.935873, 65.710222 Adding box at: x=5 y=3 z=3 Center of solvent box is: 9.387175, 46.935873, 46.935873 Adding box at: x=5 y=3 z=4 Center of solvent box is: 9.387175, 46.935873, 28.161524 Adding box at: x=5 y=3 z=5 Center of solvent box is: 9.387175, 46.935873, 9.387175 Adding box at: x=5 y=3 z=6 Center of solvent box is: 9.387175, 46.935873, -9.387175 Adding box at: x=5 y=3 z=7 Center of solvent box is: 9.387175, 46.935873, -28.161524 Adding box at: x=5 y=3 z=8 Center of solvent box is: 9.387175, 46.935873, -46.935873 Adding box at: x=5 y=3 z=9 Center of solvent box is: 9.387175, 46.935873, -65.710222 Adding box at: x=5 y=3 z=10 Center of solvent box is: 9.387175, 46.935873, -84.484571 Adding box at: x=5 y=3 z=11 Center of solvent box is: 9.387175, 46.935873, -103.258920 Adding box at: x=5 y=4 z=0 Center of solvent box is: 9.387175, 28.161524, 103.258920 Adding box at: x=5 y=4 z=1 Center of solvent box is: 9.387175, 28.161524, 84.484571 Adding box at: x=5 y=4 z=2 Center of solvent box is: 9.387175, 28.161524, 65.710222 Adding box at: x=5 y=4 z=3 Center of solvent box is: 9.387175, 28.161524, 46.935873 Adding box at: x=5 y=4 z=4 Center of solvent box is: 9.387175, 28.161524, 28.161524 Adding box at: x=5 y=4 z=5 Center of solvent box is: 9.387175, 28.161524, 9.387175 Adding box at: x=5 y=4 z=6 Center of solvent box is: 9.387175, 28.161524, -9.387175 Adding box at: x=5 y=4 z=7 Center of solvent box is: 9.387175, 28.161524, -28.161524 Adding box at: x=5 y=4 z=8 Center of solvent box is: 9.387175, 28.161524, -46.935873 Adding box at: x=5 y=4 z=9 Center of solvent box is: 9.387175, 28.161524, -65.710222 Adding box at: x=5 y=4 z=10 Center of solvent box is: 9.387175, 28.161524, -84.484571 Adding box at: x=5 y=4 z=11 Center of solvent box is: 9.387175, 28.161524, -103.258920 Adding box at: x=5 y=5 z=0 Center of solvent box is: 9.387175, 9.387175, 103.258920 Adding box at: x=5 y=5 z=1 Center of solvent box is: 9.387175, 9.387175, 84.484571 Adding box at: x=5 y=5 z=2 Center of solvent box is: 9.387175, 9.387175, 65.710222 Adding box at: x=5 y=5 z=3 Center of solvent box is: 9.387175, 9.387175, 46.935873 Adding box at: x=5 y=5 z=4 Center of solvent box is: 9.387175, 9.387175, 28.161524 Adding box at: x=5 y=5 z=5 Center of solvent box is: 9.387175, 9.387175, 9.387175 Adding box at: x=5 y=5 z=6 Center of solvent box is: 9.387175, 9.387175, -9.387175 Adding box at: x=5 y=5 z=7 Center of solvent box is: 9.387175, 9.387175, -28.161524 Adding box at: x=5 y=5 z=8 Center of solvent box is: 9.387175, 9.387175, -46.935873 Adding box at: x=5 y=5 z=9 Center of solvent box is: 9.387175, 9.387175, -65.710222 Adding box at: x=5 y=5 z=10 Center of solvent box is: 9.387175, 9.387175, -84.484571 Adding box at: x=5 y=5 z=11 Center of solvent box is: 9.387175, 9.387175, -103.258920 Adding box at: x=5 y=6 z=0 Center of solvent box is: 9.387175, -9.387175, 103.258920 Adding box at: x=5 y=6 z=1 Center of solvent box is: 9.387175, -9.387175, 84.484571 Adding box at: x=5 y=6 z=2 Center of solvent box is: 9.387175, -9.387175, 65.710222 Adding box at: x=5 y=6 z=3 Center of solvent box is: 9.387175, -9.387175, 46.935873 Adding box at: x=5 y=6 z=4 Center of solvent box is: 9.387175, -9.387175, 28.161524 Adding box at: x=5 y=6 z=5 Center of solvent box is: 9.387175, -9.387175, 9.387175 Adding box at: x=5 y=6 z=6 Center of solvent box is: 9.387175, -9.387175, -9.387175 Adding box at: x=5 y=6 z=7 Center of solvent box is: 9.387175, -9.387175, -28.161524 Adding box at: x=5 y=6 z=8 Center of solvent box is: 9.387175, -9.387175, -46.935873 Adding box at: x=5 y=6 z=9 Center of solvent box is: 9.387175, -9.387175, -65.710222 Adding box at: x=5 y=6 z=10 Center of solvent box is: 9.387175, -9.387175, -84.484571 Adding box at: x=5 y=6 z=11 Center of solvent box is: 9.387175, -9.387175, -103.258920 Adding box at: x=5 y=7 z=0 Center of solvent box is: 9.387175, -28.161524, 103.258920 Adding box at: x=5 y=7 z=1 Center of solvent box is: 9.387175, -28.161524, 84.484571 Adding box at: x=5 y=7 z=2 Center of solvent box is: 9.387175, -28.161524, 65.710222 Adding box at: x=5 y=7 z=3 Center of solvent box is: 9.387175, -28.161524, 46.935873 Adding box at: x=5 y=7 z=4 Center of solvent box is: 9.387175, -28.161524, 28.161524 Adding box at: x=5 y=7 z=5 Center of solvent box is: 9.387175, -28.161524, 9.387175 Adding box at: x=5 y=7 z=6 Center of solvent box is: 9.387175, -28.161524, -9.387175 Adding box at: x=5 y=7 z=7 Center of solvent box is: 9.387175, -28.161524, -28.161524 Adding box at: x=5 y=7 z=8 Center of solvent box is: 9.387175, -28.161524, -46.935873 Adding box at: x=5 y=7 z=9 Center of solvent box is: 9.387175, -28.161524, -65.710222 Adding box at: x=5 y=7 z=10 Center of solvent box is: 9.387175, -28.161524, -84.484571 Adding box at: x=5 y=7 z=11 Center of solvent box is: 9.387175, -28.161524, -103.258920 Adding box at: x=5 y=8 z=0 Center of solvent box is: 9.387175, -46.935873, 103.258920 Adding box at: x=5 y=8 z=1 Center of solvent box is: 9.387175, -46.935873, 84.484571 Adding box at: x=5 y=8 z=2 Center of solvent box is: 9.387175, -46.935873, 65.710222 Adding box at: x=5 y=8 z=3 Center of solvent box is: 9.387175, -46.935873, 46.935873 Adding box at: x=5 y=8 z=4 Center of solvent box is: 9.387175, -46.935873, 28.161524 Adding box at: x=5 y=8 z=5 Center of solvent box is: 9.387175, -46.935873, 9.387175 Adding box at: x=5 y=8 z=6 Center of solvent box is: 9.387175, -46.935873, -9.387175 Adding box at: x=5 y=8 z=7 Center of solvent box is: 9.387175, -46.935873, -28.161524 Adding box at: x=5 y=8 z=8 Center of solvent box is: 9.387175, -46.935873, -46.935873 Adding box at: x=5 y=8 z=9 Center of solvent box is: 9.387175, -46.935873, -65.710222 Adding box at: x=5 y=8 z=10 Center of solvent box is: 9.387175, -46.935873, -84.484571 Adding box at: x=5 y=8 z=11 Center of solvent box is: 9.387175, -46.935873, -103.258920 Adding box at: x=5 y=9 z=0 Center of solvent box is: 9.387175, -65.710222, 103.258920 Adding box at: x=5 y=9 z=1 Center of solvent box is: 9.387175, -65.710222, 84.484571 Adding box at: x=5 y=9 z=2 Center of solvent box is: 9.387175, -65.710222, 65.710222 Adding box at: x=5 y=9 z=3 Center of solvent box is: 9.387175, -65.710222, 46.935873 Adding box at: x=5 y=9 z=4 Center of solvent box is: 9.387175, -65.710222, 28.161524 Adding box at: x=5 y=9 z=5 Center of solvent box is: 9.387175, -65.710222, 9.387175 Adding box at: x=5 y=9 z=6 Center of solvent box is: 9.387175, -65.710222, -9.387175 Adding box at: x=5 y=9 z=7 Center of solvent box is: 9.387175, -65.710222, -28.161524 Adding box at: x=5 y=9 z=8 Center of solvent box is: 9.387175, -65.710222, -46.935873 Adding box at: x=5 y=9 z=9 Center of solvent box is: 9.387175, -65.710222, -65.710222 Adding box at: x=5 y=9 z=10 Center of solvent box is: 9.387175, -65.710222, -84.484571 Adding box at: x=5 y=9 z=11 Center of solvent box is: 9.387175, -65.710222, -103.258920 Adding box at: x=5 y=10 z=0 Center of solvent box is: 9.387175, -84.484571, 103.258920 Adding box at: x=5 y=10 z=1 Center of solvent box is: 9.387175, -84.484571, 84.484571 Adding box at: x=5 y=10 z=2 Center of solvent box is: 9.387175, -84.484571, 65.710222 Adding box at: x=5 y=10 z=3 Center of solvent box is: 9.387175, -84.484571, 46.935873 Adding box at: x=5 y=10 z=4 Center of solvent box is: 9.387175, -84.484571, 28.161524 Adding box at: x=5 y=10 z=5 Center of solvent box is: 9.387175, -84.484571, 9.387175 Adding box at: x=5 y=10 z=6 Center of solvent box is: 9.387175, -84.484571, -9.387175 Adding box at: x=5 y=10 z=7 Center of solvent box is: 9.387175, -84.484571, -28.161524 Adding box at: x=5 y=10 z=8 Center of solvent box is: 9.387175, -84.484571, -46.935873 Adding box at: x=5 y=10 z=9 Center of solvent box is: 9.387175, -84.484571, -65.710222 Adding box at: x=5 y=10 z=10 Center of solvent box is: 9.387175, -84.484571, -84.484571 Adding box at: x=5 y=10 z=11 Center of solvent box is: 9.387175, -84.484571, -103.258920 Adding box at: x=5 y=11 z=0 Center of solvent box is: 9.387175, -103.258920, 103.258920 Adding box at: x=5 y=11 z=1 Center of solvent box is: 9.387175, -103.258920, 84.484571 Adding box at: x=5 y=11 z=2 Center of solvent box is: 9.387175, -103.258920, 65.710222 Adding box at: x=5 y=11 z=3 Center of solvent box is: 9.387175, -103.258920, 46.935873 Adding box at: x=5 y=11 z=4 Center of solvent box is: 9.387175, -103.258920, 28.161524 Adding box at: x=5 y=11 z=5 Center of solvent box is: 9.387175, -103.258920, 9.387175 Adding box at: x=5 y=11 z=6 Center of solvent box is: 9.387175, -103.258920, -9.387175 Adding box at: x=5 y=11 z=7 Center of solvent box is: 9.387175, -103.258920, -28.161524 Adding box at: x=5 y=11 z=8 Center of solvent box is: 9.387175, -103.258920, -46.935873 Adding box at: x=5 y=11 z=9 Center of solvent box is: 9.387175, -103.258920, -65.710222 Adding box at: x=5 y=11 z=10 Center of solvent box is: 9.387175, -103.258920, -84.484571 Adding box at: x=5 y=11 z=11 Center of solvent box is: 9.387175, -103.258920, -103.258920 Adding box at: x=6 y=0 z=0 Center of solvent box is: -9.387175, 103.258920, 103.258920 Adding box at: x=6 y=0 z=1 Center of solvent box is: -9.387175, 103.258920, 84.484571 Adding box at: x=6 y=0 z=2 Center of solvent box is: -9.387175, 103.258920, 65.710222 Adding box at: x=6 y=0 z=3 Center of solvent box is: -9.387175, 103.258920, 46.935873 Adding box at: x=6 y=0 z=4 Center of solvent box is: -9.387175, 103.258920, 28.161524 Adding box at: x=6 y=0 z=5 Center of solvent box is: -9.387175, 103.258920, 9.387175 Adding box at: x=6 y=0 z=6 Center of solvent box is: -9.387175, 103.258920, -9.387175 Adding box at: x=6 y=0 z=7 Center of solvent box is: -9.387175, 103.258920, -28.161524 Adding box at: x=6 y=0 z=8 Center of solvent box is: -9.387175, 103.258920, -46.935873 Adding box at: x=6 y=0 z=9 Center of solvent box is: -9.387175, 103.258920, -65.710222 Adding box at: x=6 y=0 z=10 Center of solvent box is: -9.387175, 103.258920, -84.484571 Adding box at: x=6 y=0 z=11 Center of solvent box is: -9.387175, 103.258920, -103.258920 Adding box at: x=6 y=1 z=0 Center of solvent box is: -9.387175, 84.484571, 103.258920 Adding box at: x=6 y=1 z=1 Center of solvent box is: -9.387175, 84.484571, 84.484571 Adding box at: x=6 y=1 z=2 Center of solvent box is: -9.387175, 84.484571, 65.710222 Adding box at: x=6 y=1 z=3 Center of solvent box is: -9.387175, 84.484571, 46.935873 Adding box at: x=6 y=1 z=4 Center of solvent box is: -9.387175, 84.484571, 28.161524 Adding box at: x=6 y=1 z=5 Center of solvent box is: -9.387175, 84.484571, 9.387175 Adding box at: x=6 y=1 z=6 Center of solvent box is: -9.387175, 84.484571, -9.387175 Adding box at: x=6 y=1 z=7 Center of solvent box is: -9.387175, 84.484571, -28.161524 Adding box at: x=6 y=1 z=8 Center of solvent box is: -9.387175, 84.484571, -46.935873 Adding box at: x=6 y=1 z=9 Center of solvent box is: -9.387175, 84.484571, -65.710222 Adding box at: x=6 y=1 z=10 Center of solvent box is: -9.387175, 84.484571, -84.484571 Adding box at: x=6 y=1 z=11 Center of solvent box is: -9.387175, 84.484571, -103.258920 Adding box at: x=6 y=2 z=0 Center of solvent box is: -9.387175, 65.710222, 103.258920 Adding box at: x=6 y=2 z=1 Center of solvent box is: -9.387175, 65.710222, 84.484571 Adding box at: x=6 y=2 z=2 Center of solvent box is: -9.387175, 65.710222, 65.710222 Adding box at: x=6 y=2 z=3 Center of solvent box is: -9.387175, 65.710222, 46.935873 Adding box at: x=6 y=2 z=4 Center of solvent box is: -9.387175, 65.710222, 28.161524 Adding box at: x=6 y=2 z=5 Center of solvent box is: -9.387175, 65.710222, 9.387175 Adding box at: x=6 y=2 z=6 Center of solvent box is: -9.387175, 65.710222, -9.387175 Adding box at: x=6 y=2 z=7 Center of solvent box is: -9.387175, 65.710222, -28.161524 Adding box at: x=6 y=2 z=8 Center of solvent box is: -9.387175, 65.710222, -46.935873 Adding box at: x=6 y=2 z=9 Center of solvent box is: -9.387175, 65.710222, -65.710222 Adding box at: x=6 y=2 z=10 Center of solvent box is: -9.387175, 65.710222, -84.484571 Adding box at: x=6 y=2 z=11 Center of solvent box is: -9.387175, 65.710222, -103.258920 Adding box at: x=6 y=3 z=0 Center of solvent box is: -9.387175, 46.935873, 103.258920 Adding box at: x=6 y=3 z=1 Center of solvent box is: -9.387175, 46.935873, 84.484571 Adding box at: x=6 y=3 z=2 Center of solvent box is: -9.387175, 46.935873, 65.710222 Adding box at: x=6 y=3 z=3 Center of solvent box is: -9.387175, 46.935873, 46.935873 Adding box at: x=6 y=3 z=4 Center of solvent box is: -9.387175, 46.935873, 28.161524 Adding box at: x=6 y=3 z=5 Center of solvent box is: -9.387175, 46.935873, 9.387175 Adding box at: x=6 y=3 z=6 Center of solvent box is: -9.387175, 46.935873, -9.387175 Adding box at: x=6 y=3 z=7 Center of solvent box is: -9.387175, 46.935873, -28.161524 Adding box at: x=6 y=3 z=8 Center of solvent box is: -9.387175, 46.935873, -46.935873 Adding box at: x=6 y=3 z=9 Center of solvent box is: -9.387175, 46.935873, -65.710222 Adding box at: x=6 y=3 z=10 Center of solvent box is: -9.387175, 46.935873, -84.484571 Adding box at: x=6 y=3 z=11 Center of solvent box is: -9.387175, 46.935873, -103.258920 Adding box at: x=6 y=4 z=0 Center of solvent box is: -9.387175, 28.161524, 103.258920 Adding box at: x=6 y=4 z=1 Center of solvent box is: -9.387175, 28.161524, 84.484571 Adding box at: x=6 y=4 z=2 Center of solvent box is: -9.387175, 28.161524, 65.710222 Adding box at: x=6 y=4 z=3 Center of solvent box is: -9.387175, 28.161524, 46.935873 Adding box at: x=6 y=4 z=4 Center of solvent box is: -9.387175, 28.161524, 28.161524 Adding box at: x=6 y=4 z=5 Center of solvent box is: -9.387175, 28.161524, 9.387175 Adding box at: x=6 y=4 z=6 Center of solvent box is: -9.387175, 28.161524, -9.387175 Adding box at: x=6 y=4 z=7 Center of solvent box is: -9.387175, 28.161524, -28.161524 Adding box at: x=6 y=4 z=8 Center of solvent box is: -9.387175, 28.161524, -46.935873 Adding box at: x=6 y=4 z=9 Center of solvent box is: -9.387175, 28.161524, -65.710222 Adding box at: x=6 y=4 z=10 Center of solvent box is: -9.387175, 28.161524, -84.484571 Adding box at: x=6 y=4 z=11 Center of solvent box is: -9.387175, 28.161524, -103.258920 Adding box at: x=6 y=5 z=0 Center of solvent box is: -9.387175, 9.387175, 103.258920 Adding box at: x=6 y=5 z=1 Center of solvent box is: -9.387175, 9.387175, 84.484571 Adding box at: x=6 y=5 z=2 Center of solvent box is: -9.387175, 9.387175, 65.710222 Adding box at: x=6 y=5 z=3 Center of solvent box is: -9.387175, 9.387175, 46.935873 Adding box at: x=6 y=5 z=4 Center of solvent box is: -9.387175, 9.387175, 28.161524 Adding box at: x=6 y=5 z=5 Center of solvent box is: -9.387175, 9.387175, 9.387175 Adding box at: x=6 y=5 z=6 Center of solvent box is: -9.387175, 9.387175, -9.387175 Adding box at: x=6 y=5 z=7 Center of solvent box is: -9.387175, 9.387175, -28.161524 Adding box at: x=6 y=5 z=8 Center of solvent box is: -9.387175, 9.387175, -46.935873 Adding box at: x=6 y=5 z=9 Center of solvent box is: -9.387175, 9.387175, -65.710222 Adding box at: x=6 y=5 z=10 Center of solvent box is: -9.387175, 9.387175, -84.484571 Adding box at: x=6 y=5 z=11 Center of solvent box is: -9.387175, 9.387175, -103.258920 Adding box at: x=6 y=6 z=0 Center of solvent box is: -9.387175, -9.387175, 103.258920 Adding box at: x=6 y=6 z=1 Center of solvent box is: -9.387175, -9.387175, 84.484571 Adding box at: x=6 y=6 z=2 Center of solvent box is: -9.387175, -9.387175, 65.710222 Adding box at: x=6 y=6 z=3 Center of solvent box is: -9.387175, -9.387175, 46.935873 Adding box at: x=6 y=6 z=4 Center of solvent box is: -9.387175, -9.387175, 28.161524 Adding box at: x=6 y=6 z=5 Center of solvent box is: -9.387175, -9.387175, 9.387175 Adding box at: x=6 y=6 z=6 Center of solvent box is: -9.387175, -9.387175, -9.387175 Adding box at: x=6 y=6 z=7 Center of solvent box is: -9.387175, -9.387175, -28.161524 Adding box at: x=6 y=6 z=8 Center of solvent box is: -9.387175, -9.387175, -46.935873 Adding box at: x=6 y=6 z=9 Center of solvent box is: -9.387175, -9.387175, -65.710222 Adding box at: x=6 y=6 z=10 Center of solvent box is: -9.387175, -9.387175, -84.484571 Adding box at: x=6 y=6 z=11 Center of solvent box is: -9.387175, -9.387175, -103.258920 Adding box at: x=6 y=7 z=0 Center of solvent box is: -9.387175, -28.161524, 103.258920 Adding box at: x=6 y=7 z=1 Center of solvent box is: -9.387175, -28.161524, 84.484571 Adding box at: x=6 y=7 z=2 Center of solvent box is: -9.387175, -28.161524, 65.710222 Adding box at: x=6 y=7 z=3 Center of solvent box is: -9.387175, -28.161524, 46.935873 Adding box at: x=6 y=7 z=4 Center of solvent box is: -9.387175, -28.161524, 28.161524 Adding box at: x=6 y=7 z=5 Center of solvent box is: -9.387175, -28.161524, 9.387175 Adding box at: x=6 y=7 z=6 Center of solvent box is: -9.387175, -28.161524, -9.387175 Adding box at: x=6 y=7 z=7 Center of solvent box is: -9.387175, -28.161524, -28.161524 Adding box at: x=6 y=7 z=8 Center of solvent box is: -9.387175, -28.161524, -46.935873 Adding box at: x=6 y=7 z=9 Center of solvent box is: -9.387175, -28.161524, -65.710222 Adding box at: x=6 y=7 z=10 Center of solvent box is: -9.387175, -28.161524, -84.484571 Adding box at: x=6 y=7 z=11 Center of solvent box is: -9.387175, -28.161524, -103.258920 Adding box at: x=6 y=8 z=0 Center of solvent box is: -9.387175, -46.935873, 103.258920 Adding box at: x=6 y=8 z=1 Center of solvent box is: -9.387175, -46.935873, 84.484571 Adding box at: x=6 y=8 z=2 Center of solvent box is: -9.387175, -46.935873, 65.710222 Adding box at: x=6 y=8 z=3 Center of solvent box is: -9.387175, -46.935873, 46.935873 Adding box at: x=6 y=8 z=4 Center of solvent box is: -9.387175, -46.935873, 28.161524 Adding box at: x=6 y=8 z=5 Center of solvent box is: -9.387175, -46.935873, 9.387175 Adding box at: x=6 y=8 z=6 Center of solvent box is: -9.387175, -46.935873, -9.387175 Adding box at: x=6 y=8 z=7 Center of solvent box is: -9.387175, -46.935873, -28.161524 Adding box at: x=6 y=8 z=8 Center of solvent box is: -9.387175, -46.935873, -46.935873 Adding box at: x=6 y=8 z=9 Center of solvent box is: -9.387175, -46.935873, -65.710222 Adding box at: x=6 y=8 z=10 Center of solvent box is: -9.387175, -46.935873, -84.484571 Adding box at: x=6 y=8 z=11 Center of solvent box is: -9.387175, -46.935873, -103.258920 Adding box at: x=6 y=9 z=0 Center of solvent box is: -9.387175, -65.710222, 103.258920 Adding box at: x=6 y=9 z=1 Center of solvent box is: -9.387175, -65.710222, 84.484571 Adding box at: x=6 y=9 z=2 Center of solvent box is: -9.387175, -65.710222, 65.710222 Adding box at: x=6 y=9 z=3 Center of solvent box is: -9.387175, -65.710222, 46.935873 Adding box at: x=6 y=9 z=4 Center of solvent box is: -9.387175, -65.710222, 28.161524 Adding box at: x=6 y=9 z=5 Center of solvent box is: -9.387175, -65.710222, 9.387175 Adding box at: x=6 y=9 z=6 Center of solvent box is: -9.387175, -65.710222, -9.387175 Adding box at: x=6 y=9 z=7 Center of solvent box is: -9.387175, -65.710222, -28.161524 Adding box at: x=6 y=9 z=8 Center of solvent box is: -9.387175, -65.710222, -46.935873 Adding box at: x=6 y=9 z=9 Center of solvent box is: -9.387175, -65.710222, -65.710222 Adding box at: x=6 y=9 z=10 Center of solvent box is: -9.387175, -65.710222, -84.484571 Adding box at: x=6 y=9 z=11 Center of solvent box is: -9.387175, -65.710222, -103.258920 Adding box at: x=6 y=10 z=0 Center of solvent box is: -9.387175, -84.484571, 103.258920 Adding box at: x=6 y=10 z=1 Center of solvent box is: -9.387175, -84.484571, 84.484571 Adding box at: x=6 y=10 z=2 Center of solvent box is: -9.387175, -84.484571, 65.710222 Adding box at: x=6 y=10 z=3 Center of solvent box is: -9.387175, -84.484571, 46.935873 Adding box at: x=6 y=10 z=4 Center of solvent box is: -9.387175, -84.484571, 28.161524 Adding box at: x=6 y=10 z=5 Center of solvent box is: -9.387175, -84.484571, 9.387175 Adding box at: x=6 y=10 z=6 Center of solvent box is: -9.387175, -84.484571, -9.387175 Adding box at: x=6 y=10 z=7 Center of solvent box is: -9.387175, -84.484571, -28.161524 Adding box at: x=6 y=10 z=8 Center of solvent box is: -9.387175, -84.484571, -46.935873 Adding box at: x=6 y=10 z=9 Center of solvent box is: -9.387175, -84.484571, -65.710222 Adding box at: x=6 y=10 z=10 Center of solvent box is: -9.387175, -84.484571, -84.484571 Adding box at: x=6 y=10 z=11 Center of solvent box is: -9.387175, -84.484571, -103.258920 Adding box at: x=6 y=11 z=0 Center of solvent box is: -9.387175, -103.258920, 103.258920 Adding box at: x=6 y=11 z=1 Center of solvent box is: -9.387175, -103.258920, 84.484571 Adding box at: x=6 y=11 z=2 Center of solvent box is: -9.387175, -103.258920, 65.710222 Adding box at: x=6 y=11 z=3 Center of solvent box is: -9.387175, -103.258920, 46.935873 Adding box at: x=6 y=11 z=4 Center of solvent box is: -9.387175, -103.258920, 28.161524 Adding box at: x=6 y=11 z=5 Center of solvent box is: -9.387175, -103.258920, 9.387175 Adding box at: x=6 y=11 z=6 Center of solvent box is: -9.387175, -103.258920, -9.387175 Adding box at: x=6 y=11 z=7 Center of solvent box is: -9.387175, -103.258920, -28.161524 Adding box at: x=6 y=11 z=8 Center of solvent box is: -9.387175, -103.258920, -46.935873 Adding box at: x=6 y=11 z=9 Center of solvent box is: -9.387175, -103.258920, -65.710222 Adding box at: x=6 y=11 z=10 Center of solvent box is: -9.387175, -103.258920, -84.484571 Adding box at: x=6 y=11 z=11 Center of solvent box is: -9.387175, -103.258920, -103.258920 Adding box at: x=7 y=0 z=0 Center of solvent box is: -28.161524, 103.258920, 103.258920 Adding box at: x=7 y=0 z=1 Center of solvent box is: -28.161524, 103.258920, 84.484571 Adding box at: x=7 y=0 z=2 Center of solvent box is: -28.161524, 103.258920, 65.710222 Adding box at: x=7 y=0 z=3 Center of solvent box is: -28.161524, 103.258920, 46.935873 Adding box at: x=7 y=0 z=4 Center of solvent box is: -28.161524, 103.258920, 28.161524 Adding box at: x=7 y=0 z=5 Center of solvent box is: -28.161524, 103.258920, 9.387175 Adding box at: x=7 y=0 z=6 Center of solvent box is: -28.161524, 103.258920, -9.387175 Adding box at: x=7 y=0 z=7 Center of solvent box is: -28.161524, 103.258920, -28.161524 Adding box at: x=7 y=0 z=8 Center of solvent box is: -28.161524, 103.258920, -46.935873 Adding box at: x=7 y=0 z=9 Center of solvent box is: -28.161524, 103.258920, -65.710222 Adding box at: x=7 y=0 z=10 Center of solvent box is: -28.161524, 103.258920, -84.484571 Adding box at: x=7 y=0 z=11 Center of solvent box is: -28.161524, 103.258920, -103.258920 Adding box at: x=7 y=1 z=0 Center of solvent box is: -28.161524, 84.484571, 103.258920 Adding box at: x=7 y=1 z=1 Center of solvent box is: -28.161524, 84.484571, 84.484571 Adding box at: x=7 y=1 z=2 Center of solvent box is: -28.161524, 84.484571, 65.710222 Adding box at: x=7 y=1 z=3 Center of solvent box is: -28.161524, 84.484571, 46.935873 Adding box at: x=7 y=1 z=4 Center of solvent box is: -28.161524, 84.484571, 28.161524 Adding box at: x=7 y=1 z=5 Center of solvent box is: -28.161524, 84.484571, 9.387175 Adding box at: x=7 y=1 z=6 Center of solvent box is: -28.161524, 84.484571, -9.387175 Adding box at: x=7 y=1 z=7 Center of solvent box is: -28.161524, 84.484571, -28.161524 Adding box at: x=7 y=1 z=8 Center of solvent box is: -28.161524, 84.484571, -46.935873 Adding box at: x=7 y=1 z=9 Center of solvent box is: -28.161524, 84.484571, -65.710222 Adding box at: x=7 y=1 z=10 Center of solvent box is: -28.161524, 84.484571, -84.484571 Adding box at: x=7 y=1 z=11 Center of solvent box is: -28.161524, 84.484571, -103.258920 Adding box at: x=7 y=2 z=0 Center of solvent box is: -28.161524, 65.710222, 103.258920 Adding box at: x=7 y=2 z=1 Center of solvent box is: -28.161524, 65.710222, 84.484571 Adding box at: x=7 y=2 z=2 Center of solvent box is: -28.161524, 65.710222, 65.710222 Adding box at: x=7 y=2 z=3 Center of solvent box is: -28.161524, 65.710222, 46.935873 Adding box at: x=7 y=2 z=4 Center of solvent box is: -28.161524, 65.710222, 28.161524 Adding box at: x=7 y=2 z=5 Center of solvent box is: -28.161524, 65.710222, 9.387175 Adding box at: x=7 y=2 z=6 Center of solvent box is: -28.161524, 65.710222, -9.387175 Adding box at: x=7 y=2 z=7 Center of solvent box is: -28.161524, 65.710222, -28.161524 Adding box at: x=7 y=2 z=8 Center of solvent box is: -28.161524, 65.710222, -46.935873 Adding box at: x=7 y=2 z=9 Center of solvent box is: -28.161524, 65.710222, -65.710222 Adding box at: x=7 y=2 z=10 Center of solvent box is: -28.161524, 65.710222, -84.484571 Adding box at: x=7 y=2 z=11 Center of solvent box is: -28.161524, 65.710222, -103.258920 Adding box at: x=7 y=3 z=0 Center of solvent box is: -28.161524, 46.935873, 103.258920 Adding box at: x=7 y=3 z=1 Center of solvent box is: -28.161524, 46.935873, 84.484571 Adding box at: x=7 y=3 z=2 Center of solvent box is: -28.161524, 46.935873, 65.710222 Adding box at: x=7 y=3 z=3 Center of solvent box is: -28.161524, 46.935873, 46.935873 Adding box at: x=7 y=3 z=4 Center of solvent box is: -28.161524, 46.935873, 28.161524 Adding box at: x=7 y=3 z=5 Center of solvent box is: -28.161524, 46.935873, 9.387175 Adding box at: x=7 y=3 z=6 Center of solvent box is: -28.161524, 46.935873, -9.387175 Adding box at: x=7 y=3 z=7 Center of solvent box is: -28.161524, 46.935873, -28.161524 Adding box at: x=7 y=3 z=8 Center of solvent box is: -28.161524, 46.935873, -46.935873 Adding box at: x=7 y=3 z=9 Center of solvent box is: -28.161524, 46.935873, -65.710222 Adding box at: x=7 y=3 z=10 Center of solvent box is: -28.161524, 46.935873, -84.484571 Adding box at: x=7 y=3 z=11 Center of solvent box is: -28.161524, 46.935873, -103.258920 Adding box at: x=7 y=4 z=0 Center of solvent box is: -28.161524, 28.161524, 103.258920 Adding box at: x=7 y=4 z=1 Center of solvent box is: -28.161524, 28.161524, 84.484571 Adding box at: x=7 y=4 z=2 Center of solvent box is: -28.161524, 28.161524, 65.710222 Adding box at: x=7 y=4 z=3 Center of solvent box is: -28.161524, 28.161524, 46.935873 Adding box at: x=7 y=4 z=4 Center of solvent box is: -28.161524, 28.161524, 28.161524 Adding box at: x=7 y=4 z=5 Center of solvent box is: -28.161524, 28.161524, 9.387175 Adding box at: x=7 y=4 z=6 Center of solvent box is: -28.161524, 28.161524, -9.387175 Adding box at: x=7 y=4 z=7 Center of solvent box is: -28.161524, 28.161524, -28.161524 Adding box at: x=7 y=4 z=8 Center of solvent box is: -28.161524, 28.161524, -46.935873 Adding box at: x=7 y=4 z=9 Center of solvent box is: -28.161524, 28.161524, -65.710222 Adding box at: x=7 y=4 z=10 Center of solvent box is: -28.161524, 28.161524, -84.484571 Adding box at: x=7 y=4 z=11 Center of solvent box is: -28.161524, 28.161524, -103.258920 Adding box at: x=7 y=5 z=0 Center of solvent box is: -28.161524, 9.387175, 103.258920 Adding box at: x=7 y=5 z=1 Center of solvent box is: -28.161524, 9.387175, 84.484571 Adding box at: x=7 y=5 z=2 Center of solvent box is: -28.161524, 9.387175, 65.710222 Adding box at: x=7 y=5 z=3 Center of solvent box is: -28.161524, 9.387175, 46.935873 Adding box at: x=7 y=5 z=4 Center of solvent box is: -28.161524, 9.387175, 28.161524 Adding box at: x=7 y=5 z=5 Center of solvent box is: -28.161524, 9.387175, 9.387175 Adding box at: x=7 y=5 z=6 Center of solvent box is: -28.161524, 9.387175, -9.387175 Adding box at: x=7 y=5 z=7 Center of solvent box is: -28.161524, 9.387175, -28.161524 Adding box at: x=7 y=5 z=8 Center of solvent box is: -28.161524, 9.387175, -46.935873 Adding box at: x=7 y=5 z=9 Center of solvent box is: -28.161524, 9.387175, -65.710222 Adding box at: x=7 y=5 z=10 Center of solvent box is: -28.161524, 9.387175, -84.484571 Adding box at: x=7 y=5 z=11 Center of solvent box is: -28.161524, 9.387175, -103.258920 Adding box at: x=7 y=6 z=0 Center of solvent box is: -28.161524, -9.387175, 103.258920 Adding box at: x=7 y=6 z=1 Center of solvent box is: -28.161524, -9.387175, 84.484571 Adding box at: x=7 y=6 z=2 Center of solvent box is: -28.161524, -9.387175, 65.710222 Adding box at: x=7 y=6 z=3 Center of solvent box is: -28.161524, -9.387175, 46.935873 Adding box at: x=7 y=6 z=4 Center of solvent box is: -28.161524, -9.387175, 28.161524 Adding box at: x=7 y=6 z=5 Center of solvent box is: -28.161524, -9.387175, 9.387175 Adding box at: x=7 y=6 z=6 Center of solvent box is: -28.161524, -9.387175, -9.387175 Adding box at: x=7 y=6 z=7 Center of solvent box is: -28.161524, -9.387175, -28.161524 Adding box at: x=7 y=6 z=8 Center of solvent box is: -28.161524, -9.387175, -46.935873 Adding box at: x=7 y=6 z=9 Center of solvent box is: -28.161524, -9.387175, -65.710222 Adding box at: x=7 y=6 z=10 Center of solvent box is: -28.161524, -9.387175, -84.484571 Adding box at: x=7 y=6 z=11 Center of solvent box is: -28.161524, -9.387175, -103.258920 Adding box at: x=7 y=7 z=0 Center of solvent box is: -28.161524, -28.161524, 103.258920 Adding box at: x=7 y=7 z=1 Center of solvent box is: -28.161524, -28.161524, 84.484571 Adding box at: x=7 y=7 z=2 Center of solvent box is: -28.161524, -28.161524, 65.710222 Adding box at: x=7 y=7 z=3 Center of solvent box is: -28.161524, -28.161524, 46.935873 Adding box at: x=7 y=7 z=4 Center of solvent box is: -28.161524, -28.161524, 28.161524 Adding box at: x=7 y=7 z=5 Center of solvent box is: -28.161524, -28.161524, 9.387175 Adding box at: x=7 y=7 z=6 Center of solvent box is: -28.161524, -28.161524, -9.387175 Adding box at: x=7 y=7 z=7 Center of solvent box is: -28.161524, -28.161524, -28.161524 Adding box at: x=7 y=7 z=8 Center of solvent box is: -28.161524, -28.161524, -46.935873 Adding box at: x=7 y=7 z=9 Center of solvent box is: -28.161524, -28.161524, -65.710222 Adding box at: x=7 y=7 z=10 Center of solvent box is: -28.161524, -28.161524, -84.484571 Adding box at: x=7 y=7 z=11 Center of solvent box is: -28.161524, -28.161524, -103.258920 Adding box at: x=7 y=8 z=0 Center of solvent box is: -28.161524, -46.935873, 103.258920 Adding box at: x=7 y=8 z=1 Center of solvent box is: -28.161524, -46.935873, 84.484571 Adding box at: x=7 y=8 z=2 Center of solvent box is: -28.161524, -46.935873, 65.710222 Adding box at: x=7 y=8 z=3 Center of solvent box is: -28.161524, -46.935873, 46.935873 Adding box at: x=7 y=8 z=4 Center of solvent box is: -28.161524, -46.935873, 28.161524 Adding box at: x=7 y=8 z=5 Center of solvent box is: -28.161524, -46.935873, 9.387175 Adding box at: x=7 y=8 z=6 Center of solvent box is: -28.161524, -46.935873, -9.387175 Adding box at: x=7 y=8 z=7 Center of solvent box is: -28.161524, -46.935873, -28.161524 Adding box at: x=7 y=8 z=8 Center of solvent box is: -28.161524, -46.935873, -46.935873 Adding box at: x=7 y=8 z=9 Center of solvent box is: -28.161524, -46.935873, -65.710222 Adding box at: x=7 y=8 z=10 Center of solvent box is: -28.161524, -46.935873, -84.484571 Adding box at: x=7 y=8 z=11 Center of solvent box is: -28.161524, -46.935873, -103.258920 Adding box at: x=7 y=9 z=0 Center of solvent box is: -28.161524, -65.710222, 103.258920 Adding box at: x=7 y=9 z=1 Center of solvent box is: -28.161524, -65.710222, 84.484571 Adding box at: x=7 y=9 z=2 Center of solvent box is: -28.161524, -65.710222, 65.710222 Adding box at: x=7 y=9 z=3 Center of solvent box is: -28.161524, -65.710222, 46.935873 Adding box at: x=7 y=9 z=4 Center of solvent box is: -28.161524, -65.710222, 28.161524 Adding box at: x=7 y=9 z=5 Center of solvent box is: -28.161524, -65.710222, 9.387175 Adding box at: x=7 y=9 z=6 Center of solvent box is: -28.161524, -65.710222, -9.387175 Adding box at: x=7 y=9 z=7 Center of solvent box is: -28.161524, -65.710222, -28.161524 Adding box at: x=7 y=9 z=8 Center of solvent box is: -28.161524, -65.710222, -46.935873 Adding box at: x=7 y=9 z=9 Center of solvent box is: -28.161524, -65.710222, -65.710222 Adding box at: x=7 y=9 z=10 Center of solvent box is: -28.161524, -65.710222, -84.484571 Adding box at: x=7 y=9 z=11 Center of solvent box is: -28.161524, -65.710222, -103.258920 Adding box at: x=7 y=10 z=0 Center of solvent box is: -28.161524, -84.484571, 103.258920 Adding box at: x=7 y=10 z=1 Center of solvent box is: -28.161524, -84.484571, 84.484571 Adding box at: x=7 y=10 z=2 Center of solvent box is: -28.161524, -84.484571, 65.710222 Adding box at: x=7 y=10 z=3 Center of solvent box is: -28.161524, -84.484571, 46.935873 Adding box at: x=7 y=10 z=4 Center of solvent box is: -28.161524, -84.484571, 28.161524 Adding box at: x=7 y=10 z=5 Center of solvent box is: -28.161524, -84.484571, 9.387175 Adding box at: x=7 y=10 z=6 Center of solvent box is: -28.161524, -84.484571, -9.387175 Adding box at: x=7 y=10 z=7 Center of solvent box is: -28.161524, -84.484571, -28.161524 Adding box at: x=7 y=10 z=8 Center of solvent box is: -28.161524, -84.484571, -46.935873 Adding box at: x=7 y=10 z=9 Center of solvent box is: -28.161524, -84.484571, -65.710222 Adding box at: x=7 y=10 z=10 Center of solvent box is: -28.161524, -84.484571, -84.484571 Adding box at: x=7 y=10 z=11 Center of solvent box is: -28.161524, -84.484571, -103.258920 Adding box at: x=7 y=11 z=0 Center of solvent box is: -28.161524, -103.258920, 103.258920 Adding box at: x=7 y=11 z=1 Center of solvent box is: -28.161524, -103.258920, 84.484571 Adding box at: x=7 y=11 z=2 Center of solvent box is: -28.161524, -103.258920, 65.710222 Adding box at: x=7 y=11 z=3 Center of solvent box is: -28.161524, -103.258920, 46.935873 Adding box at: x=7 y=11 z=4 Center of solvent box is: -28.161524, -103.258920, 28.161524 Adding box at: x=7 y=11 z=5 Center of solvent box is: -28.161524, -103.258920, 9.387175 Adding box at: x=7 y=11 z=6 Center of solvent box is: -28.161524, -103.258920, -9.387175 Adding box at: x=7 y=11 z=7 Center of solvent box is: -28.161524, -103.258920, -28.161524 Adding box at: x=7 y=11 z=8 Center of solvent box is: -28.161524, -103.258920, -46.935873 Adding box at: x=7 y=11 z=9 Center of solvent box is: -28.161524, -103.258920, -65.710222 Adding box at: x=7 y=11 z=10 Center of solvent box is: -28.161524, -103.258920, -84.484571 Adding box at: x=7 y=11 z=11 Center of solvent box is: -28.161524, -103.258920, -103.258920 Adding box at: x=8 y=0 z=0 Center of solvent box is: -46.935873, 103.258920, 103.258920 Adding box at: x=8 y=0 z=1 Center of solvent box is: -46.935873, 103.258920, 84.484571 Adding box at: x=8 y=0 z=2 Center of solvent box is: -46.935873, 103.258920, 65.710222 Adding box at: x=8 y=0 z=3 Center of solvent box is: -46.935873, 103.258920, 46.935873 Adding box at: x=8 y=0 z=4 Center of solvent box is: -46.935873, 103.258920, 28.161524 Adding box at: x=8 y=0 z=5 Center of solvent box is: -46.935873, 103.258920, 9.387175 Adding box at: x=8 y=0 z=6 Center of solvent box is: -46.935873, 103.258920, -9.387175 Adding box at: x=8 y=0 z=7 Center of solvent box is: -46.935873, 103.258920, -28.161524 Adding box at: x=8 y=0 z=8 Center of solvent box is: -46.935873, 103.258920, -46.935873 Adding box at: x=8 y=0 z=9 Center of solvent box is: -46.935873, 103.258920, -65.710222 Adding box at: x=8 y=0 z=10 Center of solvent box is: -46.935873, 103.258920, -84.484571 Adding box at: x=8 y=0 z=11 Center of solvent box is: -46.935873, 103.258920, -103.258920 Adding box at: x=8 y=1 z=0 Center of solvent box is: -46.935873, 84.484571, 103.258920 Adding box at: x=8 y=1 z=1 Center of solvent box is: -46.935873, 84.484571, 84.484571 Adding box at: x=8 y=1 z=2 Center of solvent box is: -46.935873, 84.484571, 65.710222 Adding box at: x=8 y=1 z=3 Center of solvent box is: -46.935873, 84.484571, 46.935873 Adding box at: x=8 y=1 z=4 Center of solvent box is: -46.935873, 84.484571, 28.161524 Adding box at: x=8 y=1 z=5 Center of solvent box is: -46.935873, 84.484571, 9.387175 Adding box at: x=8 y=1 z=6 Center of solvent box is: -46.935873, 84.484571, -9.387175 Adding box at: x=8 y=1 z=7 Center of solvent box is: -46.935873, 84.484571, -28.161524 Adding box at: x=8 y=1 z=8 Center of solvent box is: -46.935873, 84.484571, -46.935873 Adding box at: x=8 y=1 z=9 Center of solvent box is: -46.935873, 84.484571, -65.710222 Adding box at: x=8 y=1 z=10 Center of solvent box is: -46.935873, 84.484571, -84.484571 Adding box at: x=8 y=1 z=11 Center of solvent box is: -46.935873, 84.484571, -103.258920 Adding box at: x=8 y=2 z=0 Center of solvent box is: -46.935873, 65.710222, 103.258920 Adding box at: x=8 y=2 z=1 Center of solvent box is: -46.935873, 65.710222, 84.484571 Adding box at: x=8 y=2 z=2 Center of solvent box is: -46.935873, 65.710222, 65.710222 Adding box at: x=8 y=2 z=3 Center of solvent box is: -46.935873, 65.710222, 46.935873 Adding box at: x=8 y=2 z=4 Center of solvent box is: -46.935873, 65.710222, 28.161524 Adding box at: x=8 y=2 z=5 Center of solvent box is: -46.935873, 65.710222, 9.387175 Adding box at: x=8 y=2 z=6 Center of solvent box is: -46.935873, 65.710222, -9.387175 Adding box at: x=8 y=2 z=7 Center of solvent box is: -46.935873, 65.710222, -28.161524 Adding box at: x=8 y=2 z=8 Center of solvent box is: -46.935873, 65.710222, -46.935873 Adding box at: x=8 y=2 z=9 Center of solvent box is: -46.935873, 65.710222, -65.710222 Adding box at: x=8 y=2 z=10 Center of solvent box is: -46.935873, 65.710222, -84.484571 Adding box at: x=8 y=2 z=11 Center of solvent box is: -46.935873, 65.710222, -103.258920 Adding box at: x=8 y=3 z=0 Center of solvent box is: -46.935873, 46.935873, 103.258920 Adding box at: x=8 y=3 z=1 Center of solvent box is: -46.935873, 46.935873, 84.484571 Adding box at: x=8 y=3 z=2 Center of solvent box is: -46.935873, 46.935873, 65.710222 Adding box at: x=8 y=3 z=3 Center of solvent box is: -46.935873, 46.935873, 46.935873 Adding box at: x=8 y=3 z=4 Center of solvent box is: -46.935873, 46.935873, 28.161524 Adding box at: x=8 y=3 z=5 Center of solvent box is: -46.935873, 46.935873, 9.387175 Adding box at: x=8 y=3 z=6 Center of solvent box is: -46.935873, 46.935873, -9.387175 Adding box at: x=8 y=3 z=7 Center of solvent box is: -46.935873, 46.935873, -28.161524 Adding box at: x=8 y=3 z=8 Center of solvent box is: -46.935873, 46.935873, -46.935873 Adding box at: x=8 y=3 z=9 Center of solvent box is: -46.935873, 46.935873, -65.710222 Adding box at: x=8 y=3 z=10 Center of solvent box is: -46.935873, 46.935873, -84.484571 Adding box at: x=8 y=3 z=11 Center of solvent box is: -46.935873, 46.935873, -103.258920 Adding box at: x=8 y=4 z=0 Center of solvent box is: -46.935873, 28.161524, 103.258920 Adding box at: x=8 y=4 z=1 Center of solvent box is: -46.935873, 28.161524, 84.484571 Adding box at: x=8 y=4 z=2 Center of solvent box is: -46.935873, 28.161524, 65.710222 Adding box at: x=8 y=4 z=3 Center of solvent box is: -46.935873, 28.161524, 46.935873 Adding box at: x=8 y=4 z=4 Center of solvent box is: -46.935873, 28.161524, 28.161524 Adding box at: x=8 y=4 z=5 Center of solvent box is: -46.935873, 28.161524, 9.387175 Adding box at: x=8 y=4 z=6 Center of solvent box is: -46.935873, 28.161524, -9.387175 Adding box at: x=8 y=4 z=7 Center of solvent box is: -46.935873, 28.161524, -28.161524 Adding box at: x=8 y=4 z=8 Center of solvent box is: -46.935873, 28.161524, -46.935873 Adding box at: x=8 y=4 z=9 Center of solvent box is: -46.935873, 28.161524, -65.710222 Adding box at: x=8 y=4 z=10 Center of solvent box is: -46.935873, 28.161524, -84.484571 Adding box at: x=8 y=4 z=11 Center of solvent box is: -46.935873, 28.161524, -103.258920 Adding box at: x=8 y=5 z=0 Center of solvent box is: -46.935873, 9.387175, 103.258920 Adding box at: x=8 y=5 z=1 Center of solvent box is: -46.935873, 9.387175, 84.484571 Adding box at: x=8 y=5 z=2 Center of solvent box is: -46.935873, 9.387175, 65.710222 Adding box at: x=8 y=5 z=3 Center of solvent box is: -46.935873, 9.387175, 46.935873 Adding box at: x=8 y=5 z=4 Center of solvent box is: -46.935873, 9.387175, 28.161524 Adding box at: x=8 y=5 z=5 Center of solvent box is: -46.935873, 9.387175, 9.387175 Adding box at: x=8 y=5 z=6 Center of solvent box is: -46.935873, 9.387175, -9.387175 Adding box at: x=8 y=5 z=7 Center of solvent box is: -46.935873, 9.387175, -28.161524 Adding box at: x=8 y=5 z=8 Center of solvent box is: -46.935873, 9.387175, -46.935873 Adding box at: x=8 y=5 z=9 Center of solvent box is: -46.935873, 9.387175, -65.710222 Adding box at: x=8 y=5 z=10 Center of solvent box is: -46.935873, 9.387175, -84.484571 Adding box at: x=8 y=5 z=11 Center of solvent box is: -46.935873, 9.387175, -103.258920 Adding box at: x=8 y=6 z=0 Center of solvent box is: -46.935873, -9.387175, 103.258920 Adding box at: x=8 y=6 z=1 Center of solvent box is: -46.935873, -9.387175, 84.484571 Adding box at: x=8 y=6 z=2 Center of solvent box is: -46.935873, -9.387175, 65.710222 Adding box at: x=8 y=6 z=3 Center of solvent box is: -46.935873, -9.387175, 46.935873 Adding box at: x=8 y=6 z=4 Center of solvent box is: -46.935873, -9.387175, 28.161524 Adding box at: x=8 y=6 z=5 Center of solvent box is: -46.935873, -9.387175, 9.387175 Adding box at: x=8 y=6 z=6 Center of solvent box is: -46.935873, -9.387175, -9.387175 Adding box at: x=8 y=6 z=7 Center of solvent box is: -46.935873, -9.387175, -28.161524 Adding box at: x=8 y=6 z=8 Center of solvent box is: -46.935873, -9.387175, -46.935873 Adding box at: x=8 y=6 z=9 Center of solvent box is: -46.935873, -9.387175, -65.710222 Adding box at: x=8 y=6 z=10 Center of solvent box is: -46.935873, -9.387175, -84.484571 Adding box at: x=8 y=6 z=11 Center of solvent box is: -46.935873, -9.387175, -103.258920 Adding box at: x=8 y=7 z=0 Center of solvent box is: -46.935873, -28.161524, 103.258920 Adding box at: x=8 y=7 z=1 Center of solvent box is: -46.935873, -28.161524, 84.484571 Adding box at: x=8 y=7 z=2 Center of solvent box is: -46.935873, -28.161524, 65.710222 Adding box at: x=8 y=7 z=3 Center of solvent box is: -46.935873, -28.161524, 46.935873 Adding box at: x=8 y=7 z=4 Center of solvent box is: -46.935873, -28.161524, 28.161524 Adding box at: x=8 y=7 z=5 Center of solvent box is: -46.935873, -28.161524, 9.387175 Adding box at: x=8 y=7 z=6 Center of solvent box is: -46.935873, -28.161524, -9.387175 Adding box at: x=8 y=7 z=7 Center of solvent box is: -46.935873, -28.161524, -28.161524 Adding box at: x=8 y=7 z=8 Center of solvent box is: -46.935873, -28.161524, -46.935873 Adding box at: x=8 y=7 z=9 Center of solvent box is: -46.935873, -28.161524, -65.710222 Adding box at: x=8 y=7 z=10 Center of solvent box is: -46.935873, -28.161524, -84.484571 Adding box at: x=8 y=7 z=11 Center of solvent box is: -46.935873, -28.161524, -103.258920 Adding box at: x=8 y=8 z=0 Center of solvent box is: -46.935873, -46.935873, 103.258920 Adding box at: x=8 y=8 z=1 Center of solvent box is: -46.935873, -46.935873, 84.484571 Adding box at: x=8 y=8 z=2 Center of solvent box is: -46.935873, -46.935873, 65.710222 Adding box at: x=8 y=8 z=3 Center of solvent box is: -46.935873, -46.935873, 46.935873 Adding box at: x=8 y=8 z=4 Center of solvent box is: -46.935873, -46.935873, 28.161524 Adding box at: x=8 y=8 z=5 Center of solvent box is: -46.935873, -46.935873, 9.387175 Adding box at: x=8 y=8 z=6 Center of solvent box is: -46.935873, -46.935873, -9.387175 Adding box at: x=8 y=8 z=7 Center of solvent box is: -46.935873, -46.935873, -28.161524 Adding box at: x=8 y=8 z=8 Center of solvent box is: -46.935873, -46.935873, -46.935873 Adding box at: x=8 y=8 z=9 Center of solvent box is: -46.935873, -46.935873, -65.710222 Adding box at: x=8 y=8 z=10 Center of solvent box is: -46.935873, -46.935873, -84.484571 Adding box at: x=8 y=8 z=11 Center of solvent box is: -46.935873, -46.935873, -103.258920 Adding box at: x=8 y=9 z=0 Center of solvent box is: -46.935873, -65.710222, 103.258920 Adding box at: x=8 y=9 z=1 Center of solvent box is: -46.935873, -65.710222, 84.484571 Adding box at: x=8 y=9 z=2 Center of solvent box is: -46.935873, -65.710222, 65.710222 Adding box at: x=8 y=9 z=3 Center of solvent box is: -46.935873, -65.710222, 46.935873 Adding box at: x=8 y=9 z=4 Center of solvent box is: -46.935873, -65.710222, 28.161524 Adding box at: x=8 y=9 z=5 Center of solvent box is: -46.935873, -65.710222, 9.387175 Adding box at: x=8 y=9 z=6 Center of solvent box is: -46.935873, -65.710222, -9.387175 Adding box at: x=8 y=9 z=7 Center of solvent box is: -46.935873, -65.710222, -28.161524 Adding box at: x=8 y=9 z=8 Center of solvent box is: -46.935873, -65.710222, -46.935873 Adding box at: x=8 y=9 z=9 Center of solvent box is: -46.935873, -65.710222, -65.710222 Adding box at: x=8 y=9 z=10 Center of solvent box is: -46.935873, -65.710222, -84.484571 Adding box at: x=8 y=9 z=11 Center of solvent box is: -46.935873, -65.710222, -103.258920 Adding box at: x=8 y=10 z=0 Center of solvent box is: -46.935873, -84.484571, 103.258920 Adding box at: x=8 y=10 z=1 Center of solvent box is: -46.935873, -84.484571, 84.484571 Adding box at: x=8 y=10 z=2 Center of solvent box is: -46.935873, -84.484571, 65.710222 Adding box at: x=8 y=10 z=3 Center of solvent box is: -46.935873, -84.484571, 46.935873 Adding box at: x=8 y=10 z=4 Center of solvent box is: -46.935873, -84.484571, 28.161524 Adding box at: x=8 y=10 z=5 Center of solvent box is: -46.935873, -84.484571, 9.387175 Adding box at: x=8 y=10 z=6 Center of solvent box is: -46.935873, -84.484571, -9.387175 Adding box at: x=8 y=10 z=7 Center of solvent box is: -46.935873, -84.484571, -28.161524 Adding box at: x=8 y=10 z=8 Center of solvent box is: -46.935873, -84.484571, -46.935873 Adding box at: x=8 y=10 z=9 Center of solvent box is: -46.935873, -84.484571, -65.710222 Adding box at: x=8 y=10 z=10 Center of solvent box is: -46.935873, -84.484571, -84.484571 Adding box at: x=8 y=10 z=11 Center of solvent box is: -46.935873, -84.484571, -103.258920 Adding box at: x=8 y=11 z=0 Center of solvent box is: -46.935873, -103.258920, 103.258920 Adding box at: x=8 y=11 z=1 Center of solvent box is: -46.935873, -103.258920, 84.484571 Adding box at: x=8 y=11 z=2 Center of solvent box is: -46.935873, -103.258920, 65.710222 Adding box at: x=8 y=11 z=3 Center of solvent box is: -46.935873, -103.258920, 46.935873 Adding box at: x=8 y=11 z=4 Center of solvent box is: -46.935873, -103.258920, 28.161524 Adding box at: x=8 y=11 z=5 Center of solvent box is: -46.935873, -103.258920, 9.387175 Adding box at: x=8 y=11 z=6 Center of solvent box is: -46.935873, -103.258920, -9.387175 Adding box at: x=8 y=11 z=7 Center of solvent box is: -46.935873, -103.258920, -28.161524 Adding box at: x=8 y=11 z=8 Center of solvent box is: -46.935873, -103.258920, -46.935873 Adding box at: x=8 y=11 z=9 Center of solvent box is: -46.935873, -103.258920, -65.710222 Adding box at: x=8 y=11 z=10 Center of solvent box is: -46.935873, -103.258920, -84.484571 Adding box at: x=8 y=11 z=11 Center of solvent box is: -46.935873, -103.258920, -103.258920 Adding box at: x=9 y=0 z=0 Center of solvent box is: -65.710222, 103.258920, 103.258920 Adding box at: x=9 y=0 z=1 Center of solvent box is: -65.710222, 103.258920, 84.484571 Adding box at: x=9 y=0 z=2 Center of solvent box is: -65.710222, 103.258920, 65.710222 Adding box at: x=9 y=0 z=3 Center of solvent box is: -65.710222, 103.258920, 46.935873 Adding box at: x=9 y=0 z=4 Center of solvent box is: -65.710222, 103.258920, 28.161524 Adding box at: x=9 y=0 z=5 Center of solvent box is: -65.710222, 103.258920, 9.387175 Adding box at: x=9 y=0 z=6 Center of solvent box is: -65.710222, 103.258920, -9.387175 Adding box at: x=9 y=0 z=7 Center of solvent box is: -65.710222, 103.258920, -28.161524 Adding box at: x=9 y=0 z=8 Center of solvent box is: -65.710222, 103.258920, -46.935873 Adding box at: x=9 y=0 z=9 Center of solvent box is: -65.710222, 103.258920, -65.710222 Adding box at: x=9 y=0 z=10 Center of solvent box is: -65.710222, 103.258920, -84.484571 Adding box at: x=9 y=0 z=11 Center of solvent box is: -65.710222, 103.258920, -103.258920 Adding box at: x=9 y=1 z=0 Center of solvent box is: -65.710222, 84.484571, 103.258920 Adding box at: x=9 y=1 z=1 Center of solvent box is: -65.710222, 84.484571, 84.484571 Adding box at: x=9 y=1 z=2 Center of solvent box is: -65.710222, 84.484571, 65.710222 Adding box at: x=9 y=1 z=3 Center of solvent box is: -65.710222, 84.484571, 46.935873 Adding box at: x=9 y=1 z=4 Center of solvent box is: -65.710222, 84.484571, 28.161524 Adding box at: x=9 y=1 z=5 Center of solvent box is: -65.710222, 84.484571, 9.387175 Adding box at: x=9 y=1 z=6 Center of solvent box is: -65.710222, 84.484571, -9.387175 Adding box at: x=9 y=1 z=7 Center of solvent box is: -65.710222, 84.484571, -28.161524 Adding box at: x=9 y=1 z=8 Center of solvent box is: -65.710222, 84.484571, -46.935873 Adding box at: x=9 y=1 z=9 Center of solvent box is: -65.710222, 84.484571, -65.710222 Adding box at: x=9 y=1 z=10 Center of solvent box is: -65.710222, 84.484571, -84.484571 Adding box at: x=9 y=1 z=11 Center of solvent box is: -65.710222, 84.484571, -103.258920 Adding box at: x=9 y=2 z=0 Center of solvent box is: -65.710222, 65.710222, 103.258920 Adding box at: x=9 y=2 z=1 Center of solvent box is: -65.710222, 65.710222, 84.484571 Adding box at: x=9 y=2 z=2 Center of solvent box is: -65.710222, 65.710222, 65.710222 Adding box at: x=9 y=2 z=3 Center of solvent box is: -65.710222, 65.710222, 46.935873 Adding box at: x=9 y=2 z=4 Center of solvent box is: -65.710222, 65.710222, 28.161524 Adding box at: x=9 y=2 z=5 Center of solvent box is: -65.710222, 65.710222, 9.387175 Adding box at: x=9 y=2 z=6 Center of solvent box is: -65.710222, 65.710222, -9.387175 Adding box at: x=9 y=2 z=7 Center of solvent box is: -65.710222, 65.710222, -28.161524 Adding box at: x=9 y=2 z=8 Center of solvent box is: -65.710222, 65.710222, -46.935873 Adding box at: x=9 y=2 z=9 Center of solvent box is: -65.710222, 65.710222, -65.710222 Adding box at: x=9 y=2 z=10 Center of solvent box is: -65.710222, 65.710222, -84.484571 Adding box at: x=9 y=2 z=11 Center of solvent box is: -65.710222, 65.710222, -103.258920 Adding box at: x=9 y=3 z=0 Center of solvent box is: -65.710222, 46.935873, 103.258920 Adding box at: x=9 y=3 z=1 Center of solvent box is: -65.710222, 46.935873, 84.484571 Adding box at: x=9 y=3 z=2 Center of solvent box is: -65.710222, 46.935873, 65.710222 Adding box at: x=9 y=3 z=3 Center of solvent box is: -65.710222, 46.935873, 46.935873 Adding box at: x=9 y=3 z=4 Center of solvent box is: -65.710222, 46.935873, 28.161524 Adding box at: x=9 y=3 z=5 Center of solvent box is: -65.710222, 46.935873, 9.387175 Adding box at: x=9 y=3 z=6 Center of solvent box is: -65.710222, 46.935873, -9.387175 Adding box at: x=9 y=3 z=7 Center of solvent box is: -65.710222, 46.935873, -28.161524 Adding box at: x=9 y=3 z=8 Center of solvent box is: -65.710222, 46.935873, -46.935873 Adding box at: x=9 y=3 z=9 Center of solvent box is: -65.710222, 46.935873, -65.710222 Adding box at: x=9 y=3 z=10 Center of solvent box is: -65.710222, 46.935873, -84.484571 Adding box at: x=9 y=3 z=11 Center of solvent box is: -65.710222, 46.935873, -103.258920 Adding box at: x=9 y=4 z=0 Center of solvent box is: -65.710222, 28.161524, 103.258920 Adding box at: x=9 y=4 z=1 Center of solvent box is: -65.710222, 28.161524, 84.484571 Adding box at: x=9 y=4 z=2 Center of solvent box is: -65.710222, 28.161524, 65.710222 Adding box at: x=9 y=4 z=3 Center of solvent box is: -65.710222, 28.161524, 46.935873 Adding box at: x=9 y=4 z=4 Center of solvent box is: -65.710222, 28.161524, 28.161524 Adding box at: x=9 y=4 z=5 Center of solvent box is: -65.710222, 28.161524, 9.387175 Adding box at: x=9 y=4 z=6 Center of solvent box is: -65.710222, 28.161524, -9.387175 Adding box at: x=9 y=4 z=7 Center of solvent box is: -65.710222, 28.161524, -28.161524 Adding box at: x=9 y=4 z=8 Center of solvent box is: -65.710222, 28.161524, -46.935873 Adding box at: x=9 y=4 z=9 Center of solvent box is: -65.710222, 28.161524, -65.710222 Adding box at: x=9 y=4 z=10 Center of solvent box is: -65.710222, 28.161524, -84.484571 Adding box at: x=9 y=4 z=11 Center of solvent box is: -65.710222, 28.161524, -103.258920 Adding box at: x=9 y=5 z=0 Center of solvent box is: -65.710222, 9.387175, 103.258920 Adding box at: x=9 y=5 z=1 Center of solvent box is: -65.710222, 9.387175, 84.484571 Adding box at: x=9 y=5 z=2 Center of solvent box is: -65.710222, 9.387175, 65.710222 Adding box at: x=9 y=5 z=3 Center of solvent box is: -65.710222, 9.387175, 46.935873 Adding box at: x=9 y=5 z=4 Center of solvent box is: -65.710222, 9.387175, 28.161524 Adding box at: x=9 y=5 z=5 Center of solvent box is: -65.710222, 9.387175, 9.387175 Adding box at: x=9 y=5 z=6 Center of solvent box is: -65.710222, 9.387175, -9.387175 Adding box at: x=9 y=5 z=7 Center of solvent box is: -65.710222, 9.387175, -28.161524 Adding box at: x=9 y=5 z=8 Center of solvent box is: -65.710222, 9.387175, -46.935873 Adding box at: x=9 y=5 z=9 Center of solvent box is: -65.710222, 9.387175, -65.710222 Adding box at: x=9 y=5 z=10 Center of solvent box is: -65.710222, 9.387175, -84.484571 Adding box at: x=9 y=5 z=11 Center of solvent box is: -65.710222, 9.387175, -103.258920 Adding box at: x=9 y=6 z=0 Center of solvent box is: -65.710222, -9.387175, 103.258920 Adding box at: x=9 y=6 z=1 Center of solvent box is: -65.710222, -9.387175, 84.484571 Adding box at: x=9 y=6 z=2 Center of solvent box is: -65.710222, -9.387175, 65.710222 Adding box at: x=9 y=6 z=3 Center of solvent box is: -65.710222, -9.387175, 46.935873 Adding box at: x=9 y=6 z=4 Center of solvent box is: -65.710222, -9.387175, 28.161524 Adding box at: x=9 y=6 z=5 Center of solvent box is: -65.710222, -9.387175, 9.387175 Adding box at: x=9 y=6 z=6 Center of solvent box is: -65.710222, -9.387175, -9.387175 Adding box at: x=9 y=6 z=7 Center of solvent box is: -65.710222, -9.387175, -28.161524 Adding box at: x=9 y=6 z=8 Center of solvent box is: -65.710222, -9.387175, -46.935873 Adding box at: x=9 y=6 z=9 Center of solvent box is: -65.710222, -9.387175, -65.710222 Adding box at: x=9 y=6 z=10 Center of solvent box is: -65.710222, -9.387175, -84.484571 Adding box at: x=9 y=6 z=11 Center of solvent box is: -65.710222, -9.387175, -103.258920 Adding box at: x=9 y=7 z=0 Center of solvent box is: -65.710222, -28.161524, 103.258920 Adding box at: x=9 y=7 z=1 Center of solvent box is: -65.710222, -28.161524, 84.484571 Adding box at: x=9 y=7 z=2 Center of solvent box is: -65.710222, -28.161524, 65.710222 Adding box at: x=9 y=7 z=3 Center of solvent box is: -65.710222, -28.161524, 46.935873 Adding box at: x=9 y=7 z=4 Center of solvent box is: -65.710222, -28.161524, 28.161524 Adding box at: x=9 y=7 z=5 Center of solvent box is: -65.710222, -28.161524, 9.387175 Adding box at: x=9 y=7 z=6 Center of solvent box is: -65.710222, -28.161524, -9.387175 Adding box at: x=9 y=7 z=7 Center of solvent box is: -65.710222, -28.161524, -28.161524 Adding box at: x=9 y=7 z=8 Center of solvent box is: -65.710222, -28.161524, -46.935873 Adding box at: x=9 y=7 z=9 Center of solvent box is: -65.710222, -28.161524, -65.710222 Adding box at: x=9 y=7 z=10 Center of solvent box is: -65.710222, -28.161524, -84.484571 Adding box at: x=9 y=7 z=11 Center of solvent box is: -65.710222, -28.161524, -103.258920 Adding box at: x=9 y=8 z=0 Center of solvent box is: -65.710222, -46.935873, 103.258920 Adding box at: x=9 y=8 z=1 Center of solvent box is: -65.710222, -46.935873, 84.484571 Adding box at: x=9 y=8 z=2 Center of solvent box is: -65.710222, -46.935873, 65.710222 Adding box at: x=9 y=8 z=3 Center of solvent box is: -65.710222, -46.935873, 46.935873 Adding box at: x=9 y=8 z=4 Center of solvent box is: -65.710222, -46.935873, 28.161524 Adding box at: x=9 y=8 z=5 Center of solvent box is: -65.710222, -46.935873, 9.387175 Adding box at: x=9 y=8 z=6 Center of solvent box is: -65.710222, -46.935873, -9.387175 Adding box at: x=9 y=8 z=7 Center of solvent box is: -65.710222, -46.935873, -28.161524 Adding box at: x=9 y=8 z=8 Center of solvent box is: -65.710222, -46.935873, -46.935873 Adding box at: x=9 y=8 z=9 Center of solvent box is: -65.710222, -46.935873, -65.710222 Adding box at: x=9 y=8 z=10 Center of solvent box is: -65.710222, -46.935873, -84.484571 Adding box at: x=9 y=8 z=11 Center of solvent box is: -65.710222, -46.935873, -103.258920 Adding box at: x=9 y=9 z=0 Center of solvent box is: -65.710222, -65.710222, 103.258920 Adding box at: x=9 y=9 z=1 Center of solvent box is: -65.710222, -65.710222, 84.484571 Adding box at: x=9 y=9 z=2 Center of solvent box is: -65.710222, -65.710222, 65.710222 Adding box at: x=9 y=9 z=3 Center of solvent box is: -65.710222, -65.710222, 46.935873 Adding box at: x=9 y=9 z=4 Center of solvent box is: -65.710222, -65.710222, 28.161524 Adding box at: x=9 y=9 z=5 Center of solvent box is: -65.710222, -65.710222, 9.387175 Adding box at: x=9 y=9 z=6 Center of solvent box is: -65.710222, -65.710222, -9.387175 Adding box at: x=9 y=9 z=7 Center of solvent box is: -65.710222, -65.710222, -28.161524 Adding box at: x=9 y=9 z=8 Center of solvent box is: -65.710222, -65.710222, -46.935873 Adding box at: x=9 y=9 z=9 Center of solvent box is: -65.710222, -65.710222, -65.710222 Adding box at: x=9 y=9 z=10 Center of solvent box is: -65.710222, -65.710222, -84.484571 Adding box at: x=9 y=9 z=11 Center of solvent box is: -65.710222, -65.710222, -103.258920 Adding box at: x=9 y=10 z=0 Center of solvent box is: -65.710222, -84.484571, 103.258920 Adding box at: x=9 y=10 z=1 Center of solvent box is: -65.710222, -84.484571, 84.484571 Adding box at: x=9 y=10 z=2 Center of solvent box is: -65.710222, -84.484571, 65.710222 Adding box at: x=9 y=10 z=3 Center of solvent box is: -65.710222, -84.484571, 46.935873 Adding box at: x=9 y=10 z=4 Center of solvent box is: -65.710222, -84.484571, 28.161524 Adding box at: x=9 y=10 z=5 Center of solvent box is: -65.710222, -84.484571, 9.387175 Adding box at: x=9 y=10 z=6 Center of solvent box is: -65.710222, -84.484571, -9.387175 Adding box at: x=9 y=10 z=7 Center of solvent box is: -65.710222, -84.484571, -28.161524 Adding box at: x=9 y=10 z=8 Center of solvent box is: -65.710222, -84.484571, -46.935873 Adding box at: x=9 y=10 z=9 Center of solvent box is: -65.710222, -84.484571, -65.710222 Adding box at: x=9 y=10 z=10 Center of solvent box is: -65.710222, -84.484571, -84.484571 Adding box at: x=9 y=10 z=11 Center of solvent box is: -65.710222, -84.484571, -103.258920 Adding box at: x=9 y=11 z=0 Center of solvent box is: -65.710222, -103.258920, 103.258920 Adding box at: x=9 y=11 z=1 Center of solvent box is: -65.710222, -103.258920, 84.484571 Adding box at: x=9 y=11 z=2 Center of solvent box is: -65.710222, -103.258920, 65.710222 Adding box at: x=9 y=11 z=3 Center of solvent box is: -65.710222, -103.258920, 46.935873 Adding box at: x=9 y=11 z=4 Center of solvent box is: -65.710222, -103.258920, 28.161524 Adding box at: x=9 y=11 z=5 Center of solvent box is: -65.710222, -103.258920, 9.387175 Adding box at: x=9 y=11 z=6 Center of solvent box is: -65.710222, -103.258920, -9.387175 Adding box at: x=9 y=11 z=7 Center of solvent box is: -65.710222, -103.258920, -28.161524 Adding box at: x=9 y=11 z=8 Center of solvent box is: -65.710222, -103.258920, -46.935873 Adding box at: x=9 y=11 z=9 Center of solvent box is: -65.710222, -103.258920, -65.710222 Adding box at: x=9 y=11 z=10 Center of solvent box is: -65.710222, -103.258920, -84.484571 Adding box at: x=9 y=11 z=11 Center of solvent box is: -65.710222, -103.258920, -103.258920 Adding box at: x=10 y=0 z=0 Center of solvent box is: -84.484571, 103.258920, 103.258920 Adding box at: x=10 y=0 z=1 Center of solvent box is: -84.484571, 103.258920, 84.484571 Adding box at: x=10 y=0 z=2 Center of solvent box is: -84.484571, 103.258920, 65.710222 Adding box at: x=10 y=0 z=3 Center of solvent box is: -84.484571, 103.258920, 46.935873 Adding box at: x=10 y=0 z=4 Center of solvent box is: -84.484571, 103.258920, 28.161524 Adding box at: x=10 y=0 z=5 Center of solvent box is: -84.484571, 103.258920, 9.387175 Adding box at: x=10 y=0 z=6 Center of solvent box is: -84.484571, 103.258920, -9.387175 Adding box at: x=10 y=0 z=7 Center of solvent box is: -84.484571, 103.258920, -28.161524 Adding box at: x=10 y=0 z=8 Center of solvent box is: -84.484571, 103.258920, -46.935873 Adding box at: x=10 y=0 z=9 Center of solvent box is: -84.484571, 103.258920, -65.710222 Adding box at: x=10 y=0 z=10 Center of solvent box is: -84.484571, 103.258920, -84.484571 Adding box at: x=10 y=0 z=11 Center of solvent box is: -84.484571, 103.258920, -103.258920 Adding box at: x=10 y=1 z=0 Center of solvent box is: -84.484571, 84.484571, 103.258920 Adding box at: x=10 y=1 z=1 Center of solvent box is: -84.484571, 84.484571, 84.484571 Adding box at: x=10 y=1 z=2 Center of solvent box is: -84.484571, 84.484571, 65.710222 Adding box at: x=10 y=1 z=3 Center of solvent box is: -84.484571, 84.484571, 46.935873 Adding box at: x=10 y=1 z=4 Center of solvent box is: -84.484571, 84.484571, 28.161524 Adding box at: x=10 y=1 z=5 Center of solvent box is: -84.484571, 84.484571, 9.387175 Adding box at: x=10 y=1 z=6 Center of solvent box is: -84.484571, 84.484571, -9.387175 Adding box at: x=10 y=1 z=7 Center of solvent box is: -84.484571, 84.484571, -28.161524 Adding box at: x=10 y=1 z=8 Center of solvent box is: -84.484571, 84.484571, -46.935873 Adding box at: x=10 y=1 z=9 Center of solvent box is: -84.484571, 84.484571, -65.710222 Adding box at: x=10 y=1 z=10 Center of solvent box is: -84.484571, 84.484571, -84.484571 Adding box at: x=10 y=1 z=11 Center of solvent box is: -84.484571, 84.484571, -103.258920 Adding box at: x=10 y=2 z=0 Center of solvent box is: -84.484571, 65.710222, 103.258920 Adding box at: x=10 y=2 z=1 Center of solvent box is: -84.484571, 65.710222, 84.484571 Adding box at: x=10 y=2 z=2 Center of solvent box is: -84.484571, 65.710222, 65.710222 Adding box at: x=10 y=2 z=3 Center of solvent box is: -84.484571, 65.710222, 46.935873 Adding box at: x=10 y=2 z=4 Center of solvent box is: -84.484571, 65.710222, 28.161524 Adding box at: x=10 y=2 z=5 Center of solvent box is: -84.484571, 65.710222, 9.387175 Adding box at: x=10 y=2 z=6 Center of solvent box is: -84.484571, 65.710222, -9.387175 Adding box at: x=10 y=2 z=7 Center of solvent box is: -84.484571, 65.710222, -28.161524 Adding box at: x=10 y=2 z=8 Center of solvent box is: -84.484571, 65.710222, -46.935873 Adding box at: x=10 y=2 z=9 Center of solvent box is: -84.484571, 65.710222, -65.710222 Adding box at: x=10 y=2 z=10 Center of solvent box is: -84.484571, 65.710222, -84.484571 Adding box at: x=10 y=2 z=11 Center of solvent box is: -84.484571, 65.710222, -103.258920 Adding box at: x=10 y=3 z=0 Center of solvent box is: -84.484571, 46.935873, 103.258920 Adding box at: x=10 y=3 z=1 Center of solvent box is: -84.484571, 46.935873, 84.484571 Adding box at: x=10 y=3 z=2 Center of solvent box is: -84.484571, 46.935873, 65.710222 Adding box at: x=10 y=3 z=3 Center of solvent box is: -84.484571, 46.935873, 46.935873 Adding box at: x=10 y=3 z=4 Center of solvent box is: -84.484571, 46.935873, 28.161524 Adding box at: x=10 y=3 z=5 Center of solvent box is: -84.484571, 46.935873, 9.387175 Adding box at: x=10 y=3 z=6 Center of solvent box is: -84.484571, 46.935873, -9.387175 Adding box at: x=10 y=3 z=7 Center of solvent box is: -84.484571, 46.935873, -28.161524 Adding box at: x=10 y=3 z=8 Center of solvent box is: -84.484571, 46.935873, -46.935873 Adding box at: x=10 y=3 z=9 Center of solvent box is: -84.484571, 46.935873, -65.710222 Adding box at: x=10 y=3 z=10 Center of solvent box is: -84.484571, 46.935873, -84.484571 Adding box at: x=10 y=3 z=11 Center of solvent box is: -84.484571, 46.935873, -103.258920 Adding box at: x=10 y=4 z=0 Center of solvent box is: -84.484571, 28.161524, 103.258920 Adding box at: x=10 y=4 z=1 Center of solvent box is: -84.484571, 28.161524, 84.484571 Adding box at: x=10 y=4 z=2 Center of solvent box is: -84.484571, 28.161524, 65.710222 Adding box at: x=10 y=4 z=3 Center of solvent box is: -84.484571, 28.161524, 46.935873 Adding box at: x=10 y=4 z=4 Center of solvent box is: -84.484571, 28.161524, 28.161524 Adding box at: x=10 y=4 z=5 Center of solvent box is: -84.484571, 28.161524, 9.387175 Adding box at: x=10 y=4 z=6 Center of solvent box is: -84.484571, 28.161524, -9.387175 Adding box at: x=10 y=4 z=7 Center of solvent box is: -84.484571, 28.161524, -28.161524 Adding box at: x=10 y=4 z=8 Center of solvent box is: -84.484571, 28.161524, -46.935873 Adding box at: x=10 y=4 z=9 Center of solvent box is: -84.484571, 28.161524, -65.710222 Adding box at: x=10 y=4 z=10 Center of solvent box is: -84.484571, 28.161524, -84.484571 Adding box at: x=10 y=4 z=11 Center of solvent box is: -84.484571, 28.161524, -103.258920 Adding box at: x=10 y=5 z=0 Center of solvent box is: -84.484571, 9.387175, 103.258920 Adding box at: x=10 y=5 z=1 Center of solvent box is: -84.484571, 9.387175, 84.484571 Adding box at: x=10 y=5 z=2 Center of solvent box is: -84.484571, 9.387175, 65.710222 Adding box at: x=10 y=5 z=3 Center of solvent box is: -84.484571, 9.387175, 46.935873 Adding box at: x=10 y=5 z=4 Center of solvent box is: -84.484571, 9.387175, 28.161524 Adding box at: x=10 y=5 z=5 Center of solvent box is: -84.484571, 9.387175, 9.387175 Adding box at: x=10 y=5 z=6 Center of solvent box is: -84.484571, 9.387175, -9.387175 Adding box at: x=10 y=5 z=7 Center of solvent box is: -84.484571, 9.387175, -28.161524 Adding box at: x=10 y=5 z=8 Center of solvent box is: -84.484571, 9.387175, -46.935873 Adding box at: x=10 y=5 z=9 Center of solvent box is: -84.484571, 9.387175, -65.710222 Adding box at: x=10 y=5 z=10 Center of solvent box is: -84.484571, 9.387175, -84.484571 Adding box at: x=10 y=5 z=11 Center of solvent box is: -84.484571, 9.387175, -103.258920 Adding box at: x=10 y=6 z=0 Center of solvent box is: -84.484571, -9.387175, 103.258920 Adding box at: x=10 y=6 z=1 Center of solvent box is: -84.484571, -9.387175, 84.484571 Adding box at: x=10 y=6 z=2 Center of solvent box is: -84.484571, -9.387175, 65.710222 Adding box at: x=10 y=6 z=3 Center of solvent box is: -84.484571, -9.387175, 46.935873 Adding box at: x=10 y=6 z=4 Center of solvent box is: -84.484571, -9.387175, 28.161524 Adding box at: x=10 y=6 z=5 Center of solvent box is: -84.484571, -9.387175, 9.387175 Adding box at: x=10 y=6 z=6 Center of solvent box is: -84.484571, -9.387175, -9.387175 Adding box at: x=10 y=6 z=7 Center of solvent box is: -84.484571, -9.387175, -28.161524 Adding box at: x=10 y=6 z=8 Center of solvent box is: -84.484571, -9.387175, -46.935873 Adding box at: x=10 y=6 z=9 Center of solvent box is: -84.484571, -9.387175, -65.710222 Adding box at: x=10 y=6 z=10 Center of solvent box is: -84.484571, -9.387175, -84.484571 Adding box at: x=10 y=6 z=11 Center of solvent box is: -84.484571, -9.387175, -103.258920 Adding box at: x=10 y=7 z=0 Center of solvent box is: -84.484571, -28.161524, 103.258920 Adding box at: x=10 y=7 z=1 Center of solvent box is: -84.484571, -28.161524, 84.484571 Adding box at: x=10 y=7 z=2 Center of solvent box is: -84.484571, -28.161524, 65.710222 Adding box at: x=10 y=7 z=3 Center of solvent box is: -84.484571, -28.161524, 46.935873 Adding box at: x=10 y=7 z=4 Center of solvent box is: -84.484571, -28.161524, 28.161524 Adding box at: x=10 y=7 z=5 Center of solvent box is: -84.484571, -28.161524, 9.387175 Adding box at: x=10 y=7 z=6 Center of solvent box is: -84.484571, -28.161524, -9.387175 Adding box at: x=10 y=7 z=7 Center of solvent box is: -84.484571, -28.161524, -28.161524 Adding box at: x=10 y=7 z=8 Center of solvent box is: -84.484571, -28.161524, -46.935873 Adding box at: x=10 y=7 z=9 Center of solvent box is: -84.484571, -28.161524, -65.710222 Adding box at: x=10 y=7 z=10 Center of solvent box is: -84.484571, -28.161524, -84.484571 Adding box at: x=10 y=7 z=11 Center of solvent box is: -84.484571, -28.161524, -103.258920 Adding box at: x=10 y=8 z=0 Center of solvent box is: -84.484571, -46.935873, 103.258920 Adding box at: x=10 y=8 z=1 Center of solvent box is: -84.484571, -46.935873, 84.484571 Adding box at: x=10 y=8 z=2 Center of solvent box is: -84.484571, -46.935873, 65.710222 Adding box at: x=10 y=8 z=3 Center of solvent box is: -84.484571, -46.935873, 46.935873 Adding box at: x=10 y=8 z=4 Center of solvent box is: -84.484571, -46.935873, 28.161524 Adding box at: x=10 y=8 z=5 Center of solvent box is: -84.484571, -46.935873, 9.387175 Adding box at: x=10 y=8 z=6 Center of solvent box is: -84.484571, -46.935873, -9.387175 Adding box at: x=10 y=8 z=7 Center of solvent box is: -84.484571, -46.935873, -28.161524 Adding box at: x=10 y=8 z=8 Center of solvent box is: -84.484571, -46.935873, -46.935873 Adding box at: x=10 y=8 z=9 Center of solvent box is: -84.484571, -46.935873, -65.710222 Adding box at: x=10 y=8 z=10 Center of solvent box is: -84.484571, -46.935873, -84.484571 Adding box at: x=10 y=8 z=11 Center of solvent box is: -84.484571, -46.935873, -103.258920 Adding box at: x=10 y=9 z=0 Center of solvent box is: -84.484571, -65.710222, 103.258920 Adding box at: x=10 y=9 z=1 Center of solvent box is: -84.484571, -65.710222, 84.484571 Adding box at: x=10 y=9 z=2 Center of solvent box is: -84.484571, -65.710222, 65.710222 Adding box at: x=10 y=9 z=3 Center of solvent box is: -84.484571, -65.710222, 46.935873 Adding box at: x=10 y=9 z=4 Center of solvent box is: -84.484571, -65.710222, 28.161524 Adding box at: x=10 y=9 z=5 Center of solvent box is: -84.484571, -65.710222, 9.387175 Adding box at: x=10 y=9 z=6 Center of solvent box is: -84.484571, -65.710222, -9.387175 Adding box at: x=10 y=9 z=7 Center of solvent box is: -84.484571, -65.710222, -28.161524 Adding box at: x=10 y=9 z=8 Center of solvent box is: -84.484571, -65.710222, -46.935873 Adding box at: x=10 y=9 z=9 Center of solvent box is: -84.484571, -65.710222, -65.710222 Adding box at: x=10 y=9 z=10 Center of solvent box is: -84.484571, -65.710222, -84.484571 Adding box at: x=10 y=9 z=11 Center of solvent box is: -84.484571, -65.710222, -103.258920 Adding box at: x=10 y=10 z=0 Center of solvent box is: -84.484571, -84.484571, 103.258920 Adding box at: x=10 y=10 z=1 Center of solvent box is: -84.484571, -84.484571, 84.484571 Adding box at: x=10 y=10 z=2 Center of solvent box is: -84.484571, -84.484571, 65.710222 Adding box at: x=10 y=10 z=3 Center of solvent box is: -84.484571, -84.484571, 46.935873 Adding box at: x=10 y=10 z=4 Center of solvent box is: -84.484571, -84.484571, 28.161524 Adding box at: x=10 y=10 z=5 Center of solvent box is: -84.484571, -84.484571, 9.387175 Adding box at: x=10 y=10 z=6 Center of solvent box is: -84.484571, -84.484571, -9.387175 Adding box at: x=10 y=10 z=7 Center of solvent box is: -84.484571, -84.484571, -28.161524 Adding box at: x=10 y=10 z=8 Center of solvent box is: -84.484571, -84.484571, -46.935873 Adding box at: x=10 y=10 z=9 Center of solvent box is: -84.484571, -84.484571, -65.710222 Adding box at: x=10 y=10 z=10 Center of solvent box is: -84.484571, -84.484571, -84.484571 Adding box at: x=10 y=10 z=11 Center of solvent box is: -84.484571, -84.484571, -103.258920 Adding box at: x=10 y=11 z=0 Center of solvent box is: -84.484571, -103.258920, 103.258920 Adding box at: x=10 y=11 z=1 Center of solvent box is: -84.484571, -103.258920, 84.484571 Adding box at: x=10 y=11 z=2 Center of solvent box is: -84.484571, -103.258920, 65.710222 Adding box at: x=10 y=11 z=3 Center of solvent box is: -84.484571, -103.258920, 46.935873 Adding box at: x=10 y=11 z=4 Center of solvent box is: -84.484571, -103.258920, 28.161524 Adding box at: x=10 y=11 z=5 Center of solvent box is: -84.484571, -103.258920, 9.387175 Adding box at: x=10 y=11 z=6 Center of solvent box is: -84.484571, -103.258920, -9.387175 Adding box at: x=10 y=11 z=7 Center of solvent box is: -84.484571, -103.258920, -28.161524 Adding box at: x=10 y=11 z=8 Center of solvent box is: -84.484571, -103.258920, -46.935873 Adding box at: x=10 y=11 z=9 Center of solvent box is: -84.484571, -103.258920, -65.710222 Adding box at: x=10 y=11 z=10 Center of solvent box is: -84.484571, -103.258920, -84.484571 Adding box at: x=10 y=11 z=11 Center of solvent box is: -84.484571, -103.258920, -103.258920 Adding box at: x=11 y=0 z=0 Center of solvent box is: -103.258920, 103.258920, 103.258920 Adding box at: x=11 y=0 z=1 Center of solvent box is: -103.258920, 103.258920, 84.484571 Adding box at: x=11 y=0 z=2 Center of solvent box is: -103.258920, 103.258920, 65.710222 Adding box at: x=11 y=0 z=3 Center of solvent box is: -103.258920, 103.258920, 46.935873 Adding box at: x=11 y=0 z=4 Center of solvent box is: -103.258920, 103.258920, 28.161524 Adding box at: x=11 y=0 z=5 Center of solvent box is: -103.258920, 103.258920, 9.387175 Adding box at: x=11 y=0 z=6 Center of solvent box is: -103.258920, 103.258920, -9.387175 Adding box at: x=11 y=0 z=7 Center of solvent box is: -103.258920, 103.258920, -28.161524 Adding box at: x=11 y=0 z=8 Center of solvent box is: -103.258920, 103.258920, -46.935873 Adding box at: x=11 y=0 z=9 Center of solvent box is: -103.258920, 103.258920, -65.710222 Adding box at: x=11 y=0 z=10 Center of solvent box is: -103.258920, 103.258920, -84.484571 Adding box at: x=11 y=0 z=11 Center of solvent box is: -103.258920, 103.258920, -103.258920 Adding box at: x=11 y=1 z=0 Center of solvent box is: -103.258920, 84.484571, 103.258920 Adding box at: x=11 y=1 z=1 Center of solvent box is: -103.258920, 84.484571, 84.484571 Adding box at: x=11 y=1 z=2 Center of solvent box is: -103.258920, 84.484571, 65.710222 Adding box at: x=11 y=1 z=3 Center of solvent box is: -103.258920, 84.484571, 46.935873 Adding box at: x=11 y=1 z=4 Center of solvent box is: -103.258920, 84.484571, 28.161524 Adding box at: x=11 y=1 z=5 Center of solvent box is: -103.258920, 84.484571, 9.387175 Adding box at: x=11 y=1 z=6 Center of solvent box is: -103.258920, 84.484571, -9.387175 Adding box at: x=11 y=1 z=7 Center of solvent box is: -103.258920, 84.484571, -28.161524 Adding box at: x=11 y=1 z=8 Center of solvent box is: -103.258920, 84.484571, -46.935873 Adding box at: x=11 y=1 z=9 Center of solvent box is: -103.258920, 84.484571, -65.710222 Adding box at: x=11 y=1 z=10 Center of solvent box is: -103.258920, 84.484571, -84.484571 Adding box at: x=11 y=1 z=11 Center of solvent box is: -103.258920, 84.484571, -103.258920 Adding box at: x=11 y=2 z=0 Center of solvent box is: -103.258920, 65.710222, 103.258920 Adding box at: x=11 y=2 z=1 Center of solvent box is: -103.258920, 65.710222, 84.484571 Adding box at: x=11 y=2 z=2 Center of solvent box is: -103.258920, 65.710222, 65.710222 Adding box at: x=11 y=2 z=3 Center of solvent box is: -103.258920, 65.710222, 46.935873 Adding box at: x=11 y=2 z=4 Center of solvent box is: -103.258920, 65.710222, 28.161524 Adding box at: x=11 y=2 z=5 Center of solvent box is: -103.258920, 65.710222, 9.387175 Adding box at: x=11 y=2 z=6 Center of solvent box is: -103.258920, 65.710222, -9.387175 Adding box at: x=11 y=2 z=7 Center of solvent box is: -103.258920, 65.710222, -28.161524 Adding box at: x=11 y=2 z=8 Center of solvent box is: -103.258920, 65.710222, -46.935873 Adding box at: x=11 y=2 z=9 Center of solvent box is: -103.258920, 65.710222, -65.710222 Adding box at: x=11 y=2 z=10 Center of solvent box is: -103.258920, 65.710222, -84.484571 Adding box at: x=11 y=2 z=11 Center of solvent box is: -103.258920, 65.710222, -103.258920 Adding box at: x=11 y=3 z=0 Center of solvent box is: -103.258920, 46.935873, 103.258920 Adding box at: x=11 y=3 z=1 Center of solvent box is: -103.258920, 46.935873, 84.484571 Adding box at: x=11 y=3 z=2 Center of solvent box is: -103.258920, 46.935873, 65.710222 Adding box at: x=11 y=3 z=3 Center of solvent box is: -103.258920, 46.935873, 46.935873 Adding box at: x=11 y=3 z=4 Center of solvent box is: -103.258920, 46.935873, 28.161524 Adding box at: x=11 y=3 z=5 Center of solvent box is: -103.258920, 46.935873, 9.387175 Adding box at: x=11 y=3 z=6 Center of solvent box is: -103.258920, 46.935873, -9.387175 Adding box at: x=11 y=3 z=7 Center of solvent box is: -103.258920, 46.935873, -28.161524 Adding box at: x=11 y=3 z=8 Center of solvent box is: -103.258920, 46.935873, -46.935873 Adding box at: x=11 y=3 z=9 Center of solvent box is: -103.258920, 46.935873, -65.710222 Adding box at: x=11 y=3 z=10 Center of solvent box is: -103.258920, 46.935873, -84.484571 Adding box at: x=11 y=3 z=11 Center of solvent box is: -103.258920, 46.935873, -103.258920 Adding box at: x=11 y=4 z=0 Center of solvent box is: -103.258920, 28.161524, 103.258920 Adding box at: x=11 y=4 z=1 Center of solvent box is: -103.258920, 28.161524, 84.484571 Adding box at: x=11 y=4 z=2 Center of solvent box is: -103.258920, 28.161524, 65.710222 Adding box at: x=11 y=4 z=3 Center of solvent box is: -103.258920, 28.161524, 46.935873 Adding box at: x=11 y=4 z=4 Center of solvent box is: -103.258920, 28.161524, 28.161524 Adding box at: x=11 y=4 z=5 Center of solvent box is: -103.258920, 28.161524, 9.387175 Adding box at: x=11 y=4 z=6 Center of solvent box is: -103.258920, 28.161524, -9.387175 Adding box at: x=11 y=4 z=7 Center of solvent box is: -103.258920, 28.161524, -28.161524 Adding box at: x=11 y=4 z=8 Center of solvent box is: -103.258920, 28.161524, -46.935873 Adding box at: x=11 y=4 z=9 Center of solvent box is: -103.258920, 28.161524, -65.710222 Adding box at: x=11 y=4 z=10 Center of solvent box is: -103.258920, 28.161524, -84.484571 Adding box at: x=11 y=4 z=11 Center of solvent box is: -103.258920, 28.161524, -103.258920 Adding box at: x=11 y=5 z=0 Center of solvent box is: -103.258920, 9.387175, 103.258920 Adding box at: x=11 y=5 z=1 Center of solvent box is: -103.258920, 9.387175, 84.484571 Adding box at: x=11 y=5 z=2 Center of solvent box is: -103.258920, 9.387175, 65.710222 Adding box at: x=11 y=5 z=3 Center of solvent box is: -103.258920, 9.387175, 46.935873 Adding box at: x=11 y=5 z=4 Center of solvent box is: -103.258920, 9.387175, 28.161524 Adding box at: x=11 y=5 z=5 Center of solvent box is: -103.258920, 9.387175, 9.387175 Adding box at: x=11 y=5 z=6 Center of solvent box is: -103.258920, 9.387175, -9.387175 Adding box at: x=11 y=5 z=7 Center of solvent box is: -103.258920, 9.387175, -28.161524 Adding box at: x=11 y=5 z=8 Center of solvent box is: -103.258920, 9.387175, -46.935873 Adding box at: x=11 y=5 z=9 Center of solvent box is: -103.258920, 9.387175, -65.710222 Adding box at: x=11 y=5 z=10 Center of solvent box is: -103.258920, 9.387175, -84.484571 Adding box at: x=11 y=5 z=11 Center of solvent box is: -103.258920, 9.387175, -103.258920 Adding box at: x=11 y=6 z=0 Center of solvent box is: -103.258920, -9.387175, 103.258920 Adding box at: x=11 y=6 z=1 Center of solvent box is: -103.258920, -9.387175, 84.484571 Adding box at: x=11 y=6 z=2 Center of solvent box is: -103.258920, -9.387175, 65.710222 Adding box at: x=11 y=6 z=3 Center of solvent box is: -103.258920, -9.387175, 46.935873 Adding box at: x=11 y=6 z=4 Center of solvent box is: -103.258920, -9.387175, 28.161524 Adding box at: x=11 y=6 z=5 Center of solvent box is: -103.258920, -9.387175, 9.387175 Adding box at: x=11 y=6 z=6 Center of solvent box is: -103.258920, -9.387175, -9.387175 Adding box at: x=11 y=6 z=7 Center of solvent box is: -103.258920, -9.387175, -28.161524 Adding box at: x=11 y=6 z=8 Center of solvent box is: -103.258920, -9.387175, -46.935873 Adding box at: x=11 y=6 z=9 Center of solvent box is: -103.258920, -9.387175, -65.710222 Adding box at: x=11 y=6 z=10 Center of solvent box is: -103.258920, -9.387175, -84.484571 Adding box at: x=11 y=6 z=11 Center of solvent box is: -103.258920, -9.387175, -103.258920 Adding box at: x=11 y=7 z=0 Center of solvent box is: -103.258920, -28.161524, 103.258920 Adding box at: x=11 y=7 z=1 Center of solvent box is: -103.258920, -28.161524, 84.484571 Adding box at: x=11 y=7 z=2 Center of solvent box is: -103.258920, -28.161524, 65.710222 Adding box at: x=11 y=7 z=3 Center of solvent box is: -103.258920, -28.161524, 46.935873 Adding box at: x=11 y=7 z=4 Center of solvent box is: -103.258920, -28.161524, 28.161524 Adding box at: x=11 y=7 z=5 Center of solvent box is: -103.258920, -28.161524, 9.387175 Adding box at: x=11 y=7 z=6 Center of solvent box is: -103.258920, -28.161524, -9.387175 Adding box at: x=11 y=7 z=7 Center of solvent box is: -103.258920, -28.161524, -28.161524 Adding box at: x=11 y=7 z=8 Center of solvent box is: -103.258920, -28.161524, -46.935873 Adding box at: x=11 y=7 z=9 Center of solvent box is: -103.258920, -28.161524, -65.710222 Adding box at: x=11 y=7 z=10 Center of solvent box is: -103.258920, -28.161524, -84.484571 Adding box at: x=11 y=7 z=11 Center of solvent box is: -103.258920, -28.161524, -103.258920 Adding box at: x=11 y=8 z=0 Center of solvent box is: -103.258920, -46.935873, 103.258920 Adding box at: x=11 y=8 z=1 Center of solvent box is: -103.258920, -46.935873, 84.484571 Adding box at: x=11 y=8 z=2 Center of solvent box is: -103.258920, -46.935873, 65.710222 Adding box at: x=11 y=8 z=3 Center of solvent box is: -103.258920, -46.935873, 46.935873 Adding box at: x=11 y=8 z=4 Center of solvent box is: -103.258920, -46.935873, 28.161524 Adding box at: x=11 y=8 z=5 Center of solvent box is: -103.258920, -46.935873, 9.387175 Adding box at: x=11 y=8 z=6 Center of solvent box is: -103.258920, -46.935873, -9.387175 Adding box at: x=11 y=8 z=7 Center of solvent box is: -103.258920, -46.935873, -28.161524 Adding box at: x=11 y=8 z=8 Center of solvent box is: -103.258920, -46.935873, -46.935873 Adding box at: x=11 y=8 z=9 Center of solvent box is: -103.258920, -46.935873, -65.710222 Adding box at: x=11 y=8 z=10 Center of solvent box is: -103.258920, -46.935873, -84.484571 Adding box at: x=11 y=8 z=11 Center of solvent box is: -103.258920, -46.935873, -103.258920 Adding box at: x=11 y=9 z=0 Center of solvent box is: -103.258920, -65.710222, 103.258920 Adding box at: x=11 y=9 z=1 Center of solvent box is: -103.258920, -65.710222, 84.484571 Adding box at: x=11 y=9 z=2 Center of solvent box is: -103.258920, -65.710222, 65.710222 Adding box at: x=11 y=9 z=3 Center of solvent box is: -103.258920, -65.710222, 46.935873 Adding box at: x=11 y=9 z=4 Center of solvent box is: -103.258920, -65.710222, 28.161524 Adding box at: x=11 y=9 z=5 Center of solvent box is: -103.258920, -65.710222, 9.387175 Adding box at: x=11 y=9 z=6 Center of solvent box is: -103.258920, -65.710222, -9.387175 Adding box at: x=11 y=9 z=7 Center of solvent box is: -103.258920, -65.710222, -28.161524 Adding box at: x=11 y=9 z=8 Center of solvent box is: -103.258920, -65.710222, -46.935873 Adding box at: x=11 y=9 z=9 Center of solvent box is: -103.258920, -65.710222, -65.710222 Adding box at: x=11 y=9 z=10 Center of solvent box is: -103.258920, -65.710222, -84.484571 Adding box at: x=11 y=9 z=11 Center of solvent box is: -103.258920, -65.710222, -103.258920 Adding box at: x=11 y=10 z=0 Center of solvent box is: -103.258920, -84.484571, 103.258920 Adding box at: x=11 y=10 z=1 Center of solvent box is: -103.258920, -84.484571, 84.484571 Adding box at: x=11 y=10 z=2 Center of solvent box is: -103.258920, -84.484571, 65.710222 Adding box at: x=11 y=10 z=3 Center of solvent box is: -103.258920, -84.484571, 46.935873 Adding box at: x=11 y=10 z=4 Center of solvent box is: -103.258920, -84.484571, 28.161524 Adding box at: x=11 y=10 z=5 Center of solvent box is: -103.258920, -84.484571, 9.387175 Adding box at: x=11 y=10 z=6 Center of solvent box is: -103.258920, -84.484571, -9.387175 Adding box at: x=11 y=10 z=7 Center of solvent box is: -103.258920, -84.484571, -28.161524 Adding box at: x=11 y=10 z=8 Center of solvent box is: -103.258920, -84.484571, -46.935873 Adding box at: x=11 y=10 z=9 Center of solvent box is: -103.258920, -84.484571, -65.710222 Adding box at: x=11 y=10 z=10 Center of solvent box is: -103.258920, -84.484571, -84.484571 Adding box at: x=11 y=10 z=11 Center of solvent box is: -103.258920, -84.484571, -103.258920 Adding box at: x=11 y=11 z=0 Center of solvent box is: -103.258920, -103.258920, 103.258920 Adding box at: x=11 y=11 z=1 Center of solvent box is: -103.258920, -103.258920, 84.484571 Adding box at: x=11 y=11 z=2 Center of solvent box is: -103.258920, -103.258920, 65.710222 Adding box at: x=11 y=11 z=3 Center of solvent box is: -103.258920, -103.258920, 46.935873 Adding box at: x=11 y=11 z=4 Center of solvent box is: -103.258920, -103.258920, 28.161524 Adding box at: x=11 y=11 z=5 Center of solvent box is: -103.258920, -103.258920, 9.387175 Adding box at: x=11 y=11 z=6 Center of solvent box is: -103.258920, -103.258920, -9.387175 Adding box at: x=11 y=11 z=7 Center of solvent box is: -103.258920, -103.258920, -28.161524 Adding box at: x=11 y=11 z=8 Center of solvent box is: -103.258920, -103.258920, -46.935873 Adding box at: x=11 y=11 z=9 Center of solvent box is: -103.258920, -103.258920, -65.710222 Adding box at: x=11 y=11 z=10 Center of solvent box is: -103.258920, -103.258920, -84.484571 Adding box at: x=11 y=11 z=11 Center of solvent box is: -103.258920, -103.258920, -103.258920 Volume: 5012205.664 A^3 (oct) Total mass 2858014.126 amu, Density 0.947 g/cc Added 155291 residues. > quit Quit log started: Tue Apr 12 20:46:25 2011 Log file: ./leap.log >> # >> # ----- leaprc for loading the general Amber Force field. >> # This file is mostly for use with Antechamber >> # >> # load atom type hybridizations >> # >> addAtomTypes { >> { "h1" "H" "sp3" } >> { "h2" "H" "sp3" } >> { "h3" "H" "sp3" } >> { "h4" "H" "sp3" } >> { "h5" "H" "sp3" } >> { "ha" "H" "sp3" } >> { "hc" "H" "sp3" } >> { "hn" "H" "sp3" } >> { "ho" "H" "sp3" } >> { "hp" "H" "sp3" } >> { "hs" "H" "sp3" } >> { "hw" "H" "sp3" } >> { "hx" "H" "sp3" } >> { "o" "O" "sp2" } >> { "o2" "O" "sp2" } >> { "oh" "O" "sp3" } >> { "os" "O" "sp3" } >> { "ow" "O" "sp3" } >> { "c" "C" "sp2" } >> { "c1" "C" "sp2" } >> { "c2" "C" "sp2" } >> { "c3" "C" "sp3" } >> { "ca" "C" "sp2" } >> { "cc" "C" "sp2" } >> { "cd" "C" "sp2" } >> { "ce" "C" "sp2" } >> { "cf" "C" "sp2" } >> { "cg" "C" "sp2" } >> { "ch" "C" "sp2" } >> { "cp" "C" "sp2" } >> { "cq" "C" "sp2" } >> { "cu" "C" "sp2" } >> { "cv" "C" "sp2" } >> { "cx" "C" "sp2" } >> { "cy" "C" "sp2" } >> { "n" "N" "sp2" } >> { "n1" "N" "sp2" } >> { "n2" "N" "sp2" } >> { "n3" "N" "sp3" } >> { "n4" "N" "sp3" } >> { "na" "N" "sp2" } >> { "nb" "N" "sp2" } >> { "nc" "N" "sp2" } >> { "nd" "N" "sp2" } >> { "ne" "N" "sp2" } >> { "nf" "N" "sp2" } >> { "nh" "N" "sp2" } >> { "no" "N" "sp2" } >> { "s" "S" "sp2" } >> { "s2" "S" "sp2" } >> { "s3" "S" "sp3" } >> { "s4" "S" "sp3" } >> { "s6" "S" "sp3" } >> { "sh" "S" "sp3" } >> { "ss" "S" "sp3" } >> { "sx" "S" "sp3" } >> { "sy" "S" "sp3" } >> { "p2" "P" "sp2" } >> { "p3" "P" "sp3" } >> { "p4" "P" "sp3" } >> { "p5" "P" "sp3" } >> { "pb" "P" "sp3" } >> { "pd" "P" "sp3" } >> { "px" "P" "sp3" } >> { "py" "P" "sp3" } >> { "f" "F" "sp3" } >> { "cl" "Cl" "sp3" } >> { "br" "Br" "sp3" } >> { "i" "I" "sp3" } >> } >> # >> # Load the general force field parameter set. >> # >> gaff = loadamberparams gaff.dat Loading parameters: /usr/local/amber/amber10/dat/leap/parm/gaff.dat Reading title: AMBER General Force Field for organic mol., add. info. at the end (June, 2003) > > source /usr/local/amber/amber10/dat/leap/cmd/leaprc.ff03 ----- Source: /usr/local/amber/amber10/dat/leap/cmd/leaprc.ff03 ----- Source of /usr/local/amber/amber10/dat/leap/cmd/leaprc.ff03 done >> logFile leap.log log started: Tue Apr 12 20:46:25 2011 Log file: ./leap.log >> # >> # ----- leaprc for loading the ff03 (Duan et al.) force field >> # >> # load atom type hybridizations >> # >> addAtomTypes { >> { "H" "H" "sp3" } >> { "HO" "H" "sp3" } >> { "HS" "H" "sp3" } >> { "H1" "H" "sp3" } >> { "H2" "H" "sp3" } >> { "H3" "H" "sp3" } >> { "H4" "H" "sp3" } >> { "H5" "H" "sp3" } >> { "HW" "H" "sp3" } >> { "HC" "H" "sp3" } >> { "HA" "H" "sp3" } >> { "HP" "H" "sp3" } >> { "OH" "O" "sp3" } >> { "OS" "O" "sp3" } >> { "O" "O" "sp2" } >> { "O2" "O" "sp2" } >> { "OW" "O" "sp3" } >> { "CT" "C" "sp3" } >> { "CH" "C" "sp3" } >> { "C2" "C" "sp3" } >> { "C3" "C" "sp3" } >> { "C" "C" "sp2" } >> { "C*" "C" "sp2" } >> { "CA" "C" "sp2" } >> { "CB" "C" "sp2" } >> { "CC" "C" "sp2" } >> { "CN" "C" "sp2" } >> { "CM" "C" "sp2" } >> { "CK" "C" "sp2" } >> { "CQ" "C" "sp2" } >> { "CD" "C" "sp2" } >> { "CE" "C" "sp2" } >> { "CF" "C" "sp2" } >> { "CG" "C" "sp2" } >> { "CP" "C" "sp2" } >> { "CI" "C" "sp2" } >> { "CJ" "C" "sp2" } >> { "CW" "C" "sp2" } >> { "CV" "C" "sp2" } >> { "CR" "C" "sp2" } >> { "CA" "C" "sp2" } >> { "CY" "C" "sp2" } >> { "C0" "C" "sp2" } >> { "MG" "Mg" "sp3" } >> { "N" "N" "sp2" } >> { "NA" "N" "sp2" } >> { "N2" "N" "sp2" } >> { "N*" "N" "sp2" } >> { "NP" "N" "sp2" } >> { "NQ" "N" "sp2" } >> { "NB" "N" "sp2" } >> { "NC" "N" "sp2" } >> { "NT" "N" "sp3" } >> { "N3" "N" "sp3" } >> { "S" "S" "sp3" } >> { "SH" "S" "sp3" } >> { "P" "P" "sp3" } >> { "LP" "" "sp3" } >> { "F" "F" "sp3" } >> { "CL" "Cl" "sp3" } >> { "BR" "Br" "sp3" } >> { "I" "I" "sp3" } >> { "FE" "Fe" "sp3" } >> # things should be there >> { "IM" "Cl" "sp3" } >> { "IP" "Na" "sp3" } >> { "Li" "Li" "sp3" } >> { "K" "K" "sp3" } >> { "Rb" "Rb" "sp3" } >> { "Cs" "Cs" "sp3" } >> { "Zn" "Zn" "sp3" } >> { "IB" "Na" "sp3" } >> # "new" types >> { "H0" "H" "sp3" } >> >> } >> # >> # Load the main parameter set. >> # >> parm99 = loadamberparams parm99.dat Loading parameters: /usr/local/amber/amber10/dat/leap/parm/parm99.dat Reading title: PARM99 for DNA,RNA,AA, organic molecules, TIP3P wat. Polariz.& LP incl.02/04/99 (UNKNOWN ATOM TYPE: HZ) (UNKNOWN ATOM TYPE: NY) (UNKNOWN ATOM TYPE: LP) >> frcmod03 = loadamberparams frcmod.ff03 Loading parameters: /usr/local/amber/amber10/dat/leap/parm/frcmod.ff03 Reading force field modification type file (frcmod) Reading title: Duan et al ff03 phi psi torsions >> >> # >> # Load water and ions >> # >> loadOff ions94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/ions94.lib Loading: CIO Loading: Cl- Loading: Cs+ Loading: IB Loading: K+ Loading: Li+ Loading: MG2 Loading: Na+ Loading: Rb+ >> loadOff solvents.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/solvents.lib Loading: CHCL3BOX Loading: DC4 Loading: MEOHBOX Loading: NMABOX Loading: PL3 Loading: POL3BOX Loading: QSPCFWBOX Loading: SPC Loading: SPCBOX Loading: SPCFWBOX Loading: SPF Loading: SPG Loading: T4E Loading: TIP3PBOX Loading: TIP3PFBOX Loading: TIP4PBOX Loading: TIP4PEWBOX Loading: TP3 Loading: TP4 Loading: TP5 Loading: TPF >> HOH = TP3 >> WAT = TP3 >> >> # >> # Load the existing 94 lib for nucleic acids and C- and N- terminal groups >> # >> # >> # Load DNA/RNA libraries >> # >> loadOff all_nucleic94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_nucleic94.lib Loading: DA Loading: DA3 Loading: DA5 Loading: DAN Loading: DC Loading: DC3 Loading: DC5 Loading: DCN Loading: DG Loading: DG3 Loading: DG5 Loading: DGN Loading: DT Loading: DT3 Loading: DT5 Loading: DTN Loading: RA Loading: RA3 Loading: RA5 Loading: RAN Loading: RC Loading: RC3 Loading: RC5 Loading: RCN Loading: RG Loading: RG3 Loading: RG5 Loading: RGN Loading: RU Loading: RU3 Loading: RU5 Loading: RUN >> # >> # Load main chain and terminating >> # amino acid libraries. >> # >> loadOff all_aminoct94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_aminoct94.lib Loading: CALA Loading: CARG Loading: CASN Loading: CASP Loading: CCYS Loading: CCYX Loading: CGLN Loading: CGLU Loading: CGLY Loading: CHID Loading: CHIE Loading: CHIP Loading: CILE Loading: CLEU Loading: CLYS Loading: CMET Loading: CPHE Loading: CPRO Loading: CSER Loading: CTHR Loading: CTRP Loading: CTYR Loading: CVAL Loading: NHE Loading: NME >> loadOff all_aminont94.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_aminont94.lib Loading: ACE Loading: NALA Loading: NARG Loading: NASN Loading: NASP Loading: NCYS Loading: NCYX Loading: NGLN Loading: NGLU Loading: NGLY Loading: NHID Loading: NHIE Loading: NHIP Loading: NILE Loading: NLEU Loading: NLYS Loading: NMET Loading: NPHE Loading: NPRO Loading: NSER Loading: NTHR Loading: NTRP Loading: NTYR Loading: NVAL >> loadOff all_amino03.lib Loading library: /usr/local/amber/amber10/dat/leap/lib/all_amino03.lib Loading: ACE Loading: ALA Loading: ARG Loading: ASH Loading: ASN Loading: ASP Loading: CYM Loading: CYS Loading: CYX Loading: GLH Loading: GLN Loading: GLU Loading: GLY Loading: HID Loading: HIE Loading: HIP Loading: ILE Loading: LEU Loading: LYN Loading: LYS Loading: MET Loading: NHE Loading: NME Loading: PHE Loading: PRO Loading: SER Loading: THR Loading: TRP Loading: TYR Loading: VAL >> >> # >> # Define the PDB name map for the amino acids and DNA. >> # >> addPdbResMap { >> { 0 "ALA" "NALA" } { 1 "ALA" "CALA" } >> { 0 "ARG" "NARG" } { 1 "ARG" "CARG" } >> { 0 "ASN" "NASN" } { 1 "ASN" "CASN" } >> { 0 "ASP" "NASP" } { 1 "ASP" "CASP" } >> { 0 "CYS" "NCYS" } { 1 "CYS" "CCYS" } >> { 0 "CYX" "NCYX" } { 1 "CYX" "CCYX" } >> { 0 "GLN" "NGLN" } { 1 "GLN" "CGLN" } >> { 0 "GLU" "NGLU" } { 1 "GLU" "CGLU" } >> { 0 "GLY" "NGLY" } { 1 "GLY" "CGLY" } >> { 0 "HID" "NHID" } { 1 "HID" "CHID" } >> { 0 "HIE" "NHIE" } { 1 "HIE" "CHIE" } >> { 0 "HIP" "NHIP" } { 1 "HIP" "CHIP" } >> { 0 "ILE" "NILE" } { 1 "ILE" "CILE" } >> { 0 "LEU" "NLEU" } { 1 "LEU" "CLEU" } >> { 0 "LYS" "NLYS" } { 1 "LYS" "CLYS" } >> { 0 "MET" "NMET" } { 1 "MET" "CMET" } >> { 0 "PHE" "NPHE" } { 1 "PHE" "CPHE" } >> { 0 "PRO" "NPRO" } { 1 "PRO" "CPRO" } >> { 0 "SER" "NSER" } { 1 "SER" "CSER" } >> { 0 "THR" "NTHR" } { 1 "THR" "CTHR" } >> { 0 "TRP" "NTRP" } { 1 "TRP" "CTRP" } >> { 0 "TYR" "NTYR" } { 1 "TYR" "CTYR" } >> { 0 "VAL" "NVAL" } { 1 "VAL" "CVAL" } >> { 0 "HIS" "NHIS" } { 1 "HIS" "CHIS" } >> { 0 "GUA" "DG5" } { 1 "GUA" "DG3" } { "GUA" "DG" } >> { 0 "ADE" "DA5" } { 1 "ADE" "DA3" } { "ADE" "DA" } >> { 0 "CYT" "DC5" } { 1 "CYT" "DC3" } { "CYT" "DC" } >> { 0 "THY" "DT5" } { 1 "THY" "DT3" } { "THY" "DT" } >> { 0 "G" "DG5" } { 1 "G" "DG3" } { "G" "DG" } { "GN" "DGN" } >> { 0 "A" "DA5" } { 1 "A" "DA3" } { "A" "DA" } { "AN" "DAN" } >> { 0 "C" "DC5" } { 1 "C" "DC3" } { "C" "DC" } { "CN" "DCN" } >> { 0 "T" "DT5" } { 1 "T" "DT3" } { "T" "DT" } { "TN" "DTN" } >> { 0 "C5" "DC5" } >> { 0 "G5" "DG5" } >> { 0 "A5" "DA5" } >> { 0 "T5" "DT5" } >> { 1 "C3" "DC3" } >> { 1 "G3" "DG3" } >> { 1 "A3" "DA3" } >> { 1 "T3" "DT3" } >> >> } >> >> addPdbAtomMap { >> { "O5*" "O5'" } >> { "C5*" "C5'" } >> { "C4*" "C4'" } >> { "O4*" "O4'" } >> { "C3*" "C3'" } >> { "O3*" "O3'" } >> { "C2*" "C2'" } >> { "C1*" "C1'" } >> { "C5M" "C7" } >> { "H1*" "H1'" } >> { "H2*1" "H2'1" } >> { "H2*2" "H2'2" } >> { "H3*" "H3'" } >> { "H4*" "H4'" } >> { "H5*1" "H5'1" } >> { "H5*2" "H5'2" } >> # old ff atom names -> new >> { "O1'" "O4'" } >> { "OA" "O1P" } >> { "OB" "O2P" } >> } >> >> >> # >> # assumed that most often proteins use HIE >> # >> NHIS = NHIE >> HIS = HIE >> CHIS = CHIE > > loadamberparams /nfs/01/osu6030/libs/CY3.frcmod Loading parameters: /nfs/01/osu6030/libs/CY3.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here > loadOff /nfs/01/osu6030/libs/CY3.lib Loading library: /nfs/01/osu6030/libs/CY3.lib Loading: CY3 > loadamberparams /nfs/01/osu6030/libs/linkers/LK5.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/LK5.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here > loadOff /nfs/01/osu6030/libs/linkers/LK5.lib Loading library: /nfs/01/osu6030/libs/linkers/LK5.lib Loading: LK5 > loadamberparams /nfs/01/osu6030/libs/TAMs/4S2.frcmod Loading parameters: /nfs/01/osu6030/libs/TAMs/4S2.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here > loadOff /nfs/01/osu6030/libs/TAMs/4S2.lib Loading library: /nfs/01/osu6030/libs/TAMs/4S2.lib Loading: 4S2 > loadamberparams /nfs/01/osu6030/libs/linkers/linktoCYS.frcmod Loading parameters: /nfs/01/osu6030/libs/linkers/linktoCYS.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here > > p = loadpdb test.pdb Loading PDB file: ./test.pdb Enter zPdbReadScan from call depth 0. Exit zPdbReadScan from call depth 0. Matching PDB residue names to LEaP variables. Mapped residue ILE, term: Terminal/beginning, seq. number: 0 to: NILE. (Residue 1: ILE, Nonterminal, was not found in name map.) (Residue 2: ILE, Nonterminal, was not found in name map.) (Residue 3: ALA, Nonterminal, was not found in name map.) (Residue 4: THR, Nonterminal, was not found in name map.) (Residue 5: LYS, Nonterminal, was not found in name map.) (Residue 6: ASN, Nonterminal, was not found in name map.) (Residue 7: GLY, Nonterminal, was not found in name map.) (Residue 8: LYS, Nonterminal, was not found in name map.) (Residue 9: VAL, Nonterminal, was not found in name map.) (Residue 10: ARG, Nonterminal, was not found in name map.) (Residue 11: GLY, Nonterminal, was not found in name map.) (Residue 12: MET, Nonterminal, was not found in name map.) (Residue 13: GLN, Nonterminal, was not found in name map.) (Residue 14: LEU, Nonterminal, was not found in name map.) (Residue 15: THR, Nonterminal, was not found in name map.) (Residue 16: VAL, Nonterminal, was not found in name map.) (Residue 17: PHE, Nonterminal, was not found in name map.) (Residue 18: GLY, Nonterminal, was not found in name map.) (Residue 19: GLY, Nonterminal, was not found in name map.) (Residue 20: THR, Nonterminal, was not found in name map.) (Residue 21: VAL, Nonterminal, was not found in name map.) (Residue 22: THR, Nonterminal, was not found in name map.) (Residue 23: ALA, Nonterminal, was not found in name map.) (Residue 24: PHE, Nonterminal, was not found in name map.) (Residue 25: LEU, Nonterminal, was not found in name map.) (Residue 26: GLY, Nonterminal, was not found in name map.) (Residue 27: ILE, Nonterminal, was not found in name map.) (Residue 28: PRO, Nonterminal, was not found in name map.) (Residue 29: TYR, Nonterminal, was not found in name map.) (Residue 30: ALA, Nonterminal, was not found in name map.) (Residue 31: GLN, Nonterminal, was not found in name map.) (Residue 32: PRO, Nonterminal, was not found in name map.) (Residue 33: PRO, Nonterminal, was not found in name map.) (Residue 34: LEU, Nonterminal, was not found in name map.) (Residue 35: GLY, Nonterminal, was not found in name map.) (Residue 36: ARG, Nonterminal, was not found in name map.) (Residue 37: LEU, Nonterminal, was not found in name map.) (Residue 38: ARG, Nonterminal, was not found in name map.) (Residue 39: PHE, Nonterminal, was not found in name map.) (Residue 40: LYS, Nonterminal, was not found in name map.) (Residue 41: LYS, Nonterminal, was not found in name map.) (Residue 42: PRO, Nonterminal, was not found in name map.) (Residue 43: GLN, Nonterminal, was not found in name map.) (Residue 44: SER, Nonterminal, was not found in name map.) (Residue 45: LEU, Nonterminal, was not found in name map.) (Residue 46: THR, Nonterminal, was not found in name map.) (Residue 47: LYS, Nonterminal, was not found in name map.) (Residue 48: TRP, Nonterminal, was not found in name map.) (Residue 49: SER, Nonterminal, was not found in name map.) (Residue 50: ASP, Nonterminal, was not found in name map.) (Residue 51: ILE, Nonterminal, was not found in name map.) (Residue 52: TRP, Nonterminal, was not found in name map.) (Residue 53: ASN, Nonterminal, was not found in name map.) (Residue 54: ALA, Nonterminal, was not found in name map.) (Residue 55: THR, Nonterminal, was not found in name map.) (Residue 56: LYS, Nonterminal, was not found in name map.) (Residue 57: TYR, Nonterminal, was not found in name map.) (Residue 58: ALA, Nonterminal, was not found in name map.) (Residue 59: ASN, Nonterminal, was not found in name map.) (Residue 60: SER, Nonterminal, was not found in name map.) (Residue 61: CYX, Nonterminal, was not found in name map.) (Residue 62: CY3, Nonterminal, was not found in name map.) (Residue 63: GLN, Nonterminal, was not found in name map.) (Residue 64: ASN, Nonterminal, was not found in name map.) (Residue 65: ILE, Nonterminal, was not found in name map.) (Residue 66: ASP, Nonterminal, was not found in name map.) (Residue 67: GLN, Nonterminal, was not found in name map.) (Residue 68: SER, Nonterminal, was not found in name map.) (Residue 69: PHE, Nonterminal, was not found in name map.) (Residue 70: PRO, Nonterminal, was not found in name map.) (Residue 71: GLY, Nonterminal, was not found in name map.) (Residue 72: PHE, Nonterminal, was not found in name map.) (Residue 73: HID, Nonterminal, was not found in name map.) (Residue 74: GLY, Nonterminal, was not found in name map.) (Residue 75: SER, Nonterminal, was not found in name map.) (Residue 76: GLU, Nonterminal, was not found in name map.) (Residue 77: MET, Nonterminal, was not found in name map.) (Residue 78: TRP, Nonterminal, was not found in name map.) (Residue 79: ASN, Nonterminal, was not found in name map.) (Residue 80: PRO, Nonterminal, was not found in name map.) (Residue 81: ASN, Nonterminal, was not found in name map.) (Residue 82: THR, Nonterminal, was not found in name map.) (Residue 83: ASP, Nonterminal, was not found in name map.) (Residue 84: LEU, Nonterminal, was not found in name map.) (Residue 85: SER, Nonterminal, was not found in name map.) (Residue 86: GLU, Nonterminal, was not found in name map.) (Residue 87: ASP, Nonterminal, was not found in name map.) (Residue 88: CYX, Nonterminal, was not found in name map.) (Residue 89: LEU, Nonterminal, was not found in name map.) (Residue 90: TYR, Nonterminal, was not found in name map.) (Residue 91: LEU, Nonterminal, was not found in name map.) (Residue 92: ASN, Nonterminal, was not found in name map.) (Residue 93: VAL, Nonterminal, was not found in name map.) (Residue 94: TRP, Nonterminal, was not found in name map.) (Residue 95: ILE, Nonterminal, was not found in name map.) (Residue 96: PRO, Nonterminal, was not found in name map.) (Residue 97: ALA, Nonterminal, was not found in name map.) (Residue 98: PRO, Nonterminal, was not found in name map.) (Residue 99: LYS, Nonterminal, was not found in name map.) (Residue 100: PRO, Nonterminal, was not found in name map.) (Residue 101: LYS, Nonterminal, was not found in name map.) (Residue 102: ASN, Nonterminal, was not found in name map.) (Residue 103: ALA, Nonterminal, was not found in name map.) (Residue 104: THR, Nonterminal, was not found in name map.) (Residue 105: VAL, Nonterminal, was not found in name map.) (Residue 106: LEU, Nonterminal, was not found in name map.) (Residue 107: ILE, Nonterminal, was not found in name map.) (Residue 108: TRP, Nonterminal, was not found in name map.) (Residue 109: ILE, Nonterminal, was not found in name map.) (Residue 110: TYR, Nonterminal, was not found in name map.) (Residue 111: GLY, Nonterminal, was not found in name map.) (Residue 112: GLY, Nonterminal, was not found in name map.) (Residue 113: GLY, Nonterminal, was not found in name map.) (Residue 114: PHE, Nonterminal, was not found in name map.) (Residue 115: GLN, Nonterminal, was not found in name map.) (Residue 116: THR, Nonterminal, was not found in name map.) (Residue 117: GLY, Nonterminal, was not found in name map.) (Residue 118: THR, Nonterminal, was not found in name map.) (Residue 119: SER, Nonterminal, was not found in name map.) (Residue 120: SER, Nonterminal, was not found in name map.) (Residue 121: LEU, Nonterminal, was not found in name map.) (Residue 122: HID, Nonterminal, was not found in name map.) (Residue 123: VAL, Nonterminal, was not found in name map.) (Residue 124: TYR, Nonterminal, was not found in name map.) (Residue 125: ASP, Nonterminal, was not found in name map.) (Residue 126: GLY, Nonterminal, was not found in name map.) (Residue 127: LYS, Nonterminal, was not found in name map.) (Residue 128: PHE, Nonterminal, was not found in name map.) (Residue 129: LEU, Nonterminal, was not found in name map.) (Residue 130: ALA, Nonterminal, was not found in name map.) (Residue 131: ARG, Nonterminal, was not found in name map.) (Residue 132: VAL, Nonterminal, was not found in name map.) (Residue 133: GLU, Nonterminal, was not found in name map.) (Residue 134: ARG, Nonterminal, was not found in name map.) (Residue 135: VAL, Nonterminal, was not found in name map.) (Residue 136: ILE, Nonterminal, was not found in name map.) (Residue 137: VAL, Nonterminal, was not found in name map.) (Residue 138: VAL, Nonterminal, was not found in name map.) (Residue 139: SER, Nonterminal, was not found in name map.) (Residue 140: MET, Nonterminal, was not found in name map.) (Residue 141: ASN, Nonterminal, was not found in name map.) (Residue 142: TYR, Nonterminal, was not found in name map.) (Residue 143: ARG, Nonterminal, was not found in name map.) (Residue 144: VAL, Nonterminal, was not found in name map.) (Residue 145: GLY, Nonterminal, was not found in name map.) (Residue 146: ALA, Nonterminal, was not found in name map.) (Residue 147: LEU, Nonterminal, was not found in name map.) (Residue 148: GLY, Nonterminal, was not found in name map.) (Residue 149: PHE, Nonterminal, was not found in name map.) (Residue 150: LEU, Nonterminal, was not found in name map.) (Residue 151: ALA, Nonterminal, was not found in name map.) (Residue 152: LEU, Nonterminal, was not found in name map.) (Residue 153: PRO, Nonterminal, was not found in name map.) (Residue 154: GLY, Nonterminal, was not found in name map.) (Residue 155: ASN, Nonterminal, was not found in name map.) (Residue 156: PRO, Nonterminal, was not found in name map.) (Residue 157: GLU, Nonterminal, was not found in name map.) (Residue 158: ALA, Nonterminal, was not found in name map.) (Residue 159: PRO, Nonterminal, was not found in name map.) (Residue 160: GLY, Nonterminal, was not found in name map.) (Residue 161: ASN, Nonterminal, was not found in name map.) (Residue 162: MET, Nonterminal, was not found in name map.) (Residue 163: GLY, Nonterminal, was not found in name map.) (Residue 164: LEU, Nonterminal, was not found in name map.) (Residue 165: PHE, Nonterminal, was not found in name map.) (Residue 166: ASP, Nonterminal, was not found in name map.) (Residue 167: GLN, Nonterminal, was not found in name map.) (Residue 168: GLN, Nonterminal, was not found in name map.) (Residue 169: LEU, Nonterminal, was not found in name map.) (Residue 170: ALA, Nonterminal, was not found in name map.) (Residue 171: LEU, Nonterminal, was not found in name map.) (Residue 172: GLN, Nonterminal, was not found in name map.) (Residue 173: TRP, Nonterminal, was not found in name map.) (Residue 174: VAL, Nonterminal, was not found in name map.) (Residue 175: GLN, Nonterminal, was not found in name map.) (Residue 176: LYS, Nonterminal, was not found in name map.) (Residue 177: ASN, Nonterminal, was not found in name map.) (Residue 178: ILE, Nonterminal, was not found in name map.) (Residue 179: ALA, Nonterminal, was not found in name map.) (Residue 180: ALA, Nonterminal, was not found in name map.) (Residue 181: PHE, Nonterminal, was not found in name map.) (Residue 182: GLY, Nonterminal, was not found in name map.) (Residue 183: GLY, Nonterminal, was not found in name map.) (Residue 184: ASN, Nonterminal, was not found in name map.) (Residue 185: PRO, Nonterminal, was not found in name map.) (Residue 186: LYS, Nonterminal, was not found in name map.) (Residue 187: SER, Nonterminal, was not found in name map.) (Residue 188: VAL, Nonterminal, was not found in name map.) (Residue 189: THR, Nonterminal, was not found in name map.) (Residue 190: LEU, Nonterminal, was not found in name map.) (Residue 191: PHE, Nonterminal, was not found in name map.) (Residue 192: GLY, Nonterminal, was not found in name map.) (Residue 193: GLU, Nonterminal, was not found in name map.) (Residue 194: SER, Nonterminal, was not found in name map.) (Residue 195: ALA, Nonterminal, was not found in name map.) (Residue 196: GLY, Nonterminal, was not found in name map.) (Residue 197: ALA, Nonterminal, was not found in name map.) (Residue 198: ALA, Nonterminal, was not found in name map.) (Residue 199: SER, Nonterminal, was not found in name map.) (Residue 200: VAL, Nonterminal, was not found in name map.) (Residue 201: SER, Nonterminal, was not found in name map.) (Residue 202: LEU, Nonterminal, was not found in name map.) (Residue 203: HID, Nonterminal, was not found in name map.) (Residue 204: LEU, Nonterminal, was not found in name map.) (Residue 205: LEU, Nonterminal, was not found in name map.) (Residue 206: SER, Nonterminal, was not found in name map.) (Residue 207: PRO, Nonterminal, was not found in name map.) (Residue 208: GLY, Nonterminal, was not found in name map.) (Residue 209: SER, Nonterminal, was not found in name map.) (Residue 210: HID, Nonterminal, was not found in name map.) (Residue 211: SER, Nonterminal, was not found in name map.) (Residue 212: LEU, Nonterminal, was not found in name map.) (Residue 213: PHE, Nonterminal, was not found in name map.) (Residue 214: THR, Nonterminal, was not found in name map.) (Residue 215: ARG, Nonterminal, was not found in name map.) (Residue 216: ALA, Nonterminal, was not found in name map.) (Residue 217: ILE, Nonterminal, was not found in name map.) (Residue 218: LEU, Nonterminal, was not found in name map.) (Residue 219: GLN, Nonterminal, was not found in name map.) (Residue 220: SER, Nonterminal, was not found in name map.) (Residue 221: GLY, Nonterminal, was not found in name map.) (Residue 222: SER, Nonterminal, was not found in name map.) (Residue 223: PHE, Nonterminal, was not found in name map.) (Residue 224: ASN, Nonterminal, was not found in name map.) (Residue 225: ALA, Nonterminal, was not found in name map.) (Residue 226: PRO, Nonterminal, was not found in name map.) (Residue 227: TRP, Nonterminal, was not found in name map.) (Residue 228: ALA, Nonterminal, was not found in name map.) (Residue 229: VAL, Nonterminal, was not found in name map.) (Residue 230: THR, Nonterminal, was not found in name map.) (Residue 231: SER, Nonterminal, was not found in name map.) (Residue 232: LEU, Nonterminal, was not found in name map.) (Residue 233: TYR, Nonterminal, was not found in name map.) (Residue 234: GLU, Nonterminal, was not found in name map.) (Residue 235: ALA, Nonterminal, was not found in name map.) (Residue 236: ARG, Nonterminal, was not found in name map.) (Residue 237: ASN, Nonterminal, was not found in name map.) (Residue 238: ARG, Nonterminal, was not found in name map.) (Residue 239: THR, Nonterminal, was not found in name map.) (Residue 240: LEU, Nonterminal, was not found in name map.) (Residue 241: ASN, Nonterminal, was not found in name map.) (Residue 242: LEU, Nonterminal, was not found in name map.) (Residue 243: ALA, Nonterminal, was not found in name map.) (Residue 244: LYS, Nonterminal, was not found in name map.) (Residue 245: LEU, Nonterminal, was not found in name map.) (Residue 246: THR, Nonterminal, was not found in name map.) (Residue 247: GLY, Nonterminal, was not found in name map.) (Residue 248: CYX, Nonterminal, was not found in name map.) (Residue 249: SER, Nonterminal, was not found in name map.) (Residue 250: ARG, Nonterminal, was not found in name map.) (Residue 251: GLU, Nonterminal, was not found in name map.) (Residue 252: ASN, Nonterminal, was not found in name map.) (Residue 253: GLU, Nonterminal, was not found in name map.) (Residue 254: THR, Nonterminal, was not found in name map.) (Residue 255: GLU, Nonterminal, was not found in name map.) (Residue 256: ILE, Nonterminal, was not found in name map.) (Residue 257: ILE, Nonterminal, was not found in name map.) (Residue 258: LYS, Nonterminal, was not found in name map.) (Residue 259: CYX, Nonterminal, was not found in name map.) (Residue 260: LEU, Nonterminal, was not found in name map.) (Residue 261: ARG, Nonterminal, was not found in name map.) (Residue 262: ASN, Nonterminal, was not found in name map.) (Residue 263: LYS, Nonterminal, was not found in name map.) (Residue 264: ASP, Nonterminal, was not found in name map.) (Residue 265: PRO, Nonterminal, was not found in name map.) (Residue 266: GLN, Nonterminal, was not found in name map.) (Residue 267: GLU, Nonterminal, was not found in name map.) (Residue 268: ILE, Nonterminal, was not found in name map.) (Residue 269: LEU, Nonterminal, was not found in name map.) (Residue 270: LEU, Nonterminal, was not found in name map.) (Residue 271: ASN, Nonterminal, was not found in name map.) (Residue 272: GLU, Nonterminal, was not found in name map.) (Residue 273: ALA, Nonterminal, was not found in name map.) (Residue 274: PHE, Nonterminal, was not found in name map.) (Residue 275: VAL, Nonterminal, was not found in name map.) (Residue 276: VAL, Nonterminal, was not found in name map.) (Residue 277: PRO, Nonterminal, was not found in name map.) (Residue 278: TYR, Nonterminal, was not found in name map.) (Residue 279: GLY, Nonterminal, was not found in name map.) (Residue 280: THR, Nonterminal, was not found in name map.) (Residue 281: PRO, Nonterminal, was not found in name map.) (Residue 282: LEU, Nonterminal, was not found in name map.) (Residue 283: SER, Nonterminal, was not found in name map.) (Residue 284: VAL, Nonterminal, was not found in name map.) (Residue 285: ASN, Nonterminal, was not found in name map.) (Residue 286: PHE, Nonterminal, was not found in name map.) (Residue 287: GLY, Nonterminal, was not found in name map.) (Residue 288: PRO, Nonterminal, was not found in name map.) (Residue 289: THR, Nonterminal, was not found in name map.) (Residue 290: VAL, Nonterminal, was not found in name map.) (Residue 291: ASP, Nonterminal, was not found in name map.) (Residue 292: GLY, Nonterminal, was not found in name map.) (Residue 293: ASP, Nonterminal, was not found in name map.) (Residue 294: PHE, Nonterminal, was not found in name map.) (Residue 295: LEU, Nonterminal, was not found in name map.) (Residue 296: THR, Nonterminal, was not found in name map.) (Residue 297: ASP, Nonterminal, was not found in name map.) (Residue 298: MET, Nonterminal, was not found in name map.) (Residue 299: PRO, Nonterminal, was not found in name map.) (Residue 300: ASP, Nonterminal, was not found in name map.) (Residue 301: ILE, Nonterminal, was not found in name map.) (Residue 302: LEU, Nonterminal, was not found in name map.) (Residue 303: LEU, Nonterminal, was not found in name map.) (Residue 304: GLU, Nonterminal, was not found in name map.) (Residue 305: LEU, Nonterminal, was not found in name map.) (Residue 306: GLY, Nonterminal, was not found in name map.) (Residue 307: GLN, Nonterminal, was not found in name map.) (Residue 308: PHE, Nonterminal, was not found in name map.) (Residue 309: LYS, Nonterminal, was not found in name map.) (Residue 310: LYS, Nonterminal, was not found in name map.) (Residue 311: THR, Nonterminal, was not found in name map.) (Residue 312: GLN, Nonterminal, was not found in name map.) (Residue 313: ILE, Nonterminal, was not found in name map.) (Residue 314: LEU, Nonterminal, was not found in name map.) (Residue 315: VAL, Nonterminal, was not found in name map.) (Residue 316: GLY, Nonterminal, was not found in name map.) (Residue 317: VAL, Nonterminal, was not found in name map.) (Residue 318: ASN, Nonterminal, was not found in name map.) (Residue 319: LYS, Nonterminal, was not found in name map.) (Residue 320: ASP, Nonterminal, was not found in name map.) (Residue 321: GLU, Nonterminal, was not found in name map.) (Residue 322: GLY, Nonterminal, was not found in name map.) (Residue 323: THR, Nonterminal, was not found in name map.) (Residue 324: ALA, Nonterminal, was not found in name map.) (Residue 325: PHE, Nonterminal, was not found in name map.) (Residue 326: LEU, Nonterminal, was not found in name map.) (Residue 327: VAL, Nonterminal, was not found in name map.) (Residue 328: TYR, Nonterminal, was not found in name map.) (Residue 329: GLY, Nonterminal, was not found in name map.) (Residue 330: ALA, Nonterminal, was not found in name map.) (Residue 331: PRO, Nonterminal, was not found in name map.) (Residue 332: GLY, Nonterminal, was not found in name map.) (Residue 333: PHE, Nonterminal, was not found in name map.) (Residue 334: SER, Nonterminal, was not found in name map.) (Residue 335: LYS, Nonterminal, was not found in name map.) (Residue 336: ASP, Nonterminal, was not found in name map.) (Residue 337: ASN, Nonterminal, was not found in name map.) (Residue 338: ASN, Nonterminal, was not found in name map.) (Residue 339: SER, Nonterminal, was not found in name map.) (Residue 340: ILE, Nonterminal, was not found in name map.) (Residue 341: ILE, Nonterminal, was not found in name map.) (Residue 342: THR, Nonterminal, was not found in name map.) (Residue 343: ARG, Nonterminal, was not found in name map.) (Residue 344: LYS, Nonterminal, was not found in name map.) (Residue 345: GLU, Nonterminal, was not found in name map.) (Residue 346: PHE, Nonterminal, was not found in name map.) (Residue 347: GLN, Nonterminal, was not found in name map.) (Residue 348: GLU, Nonterminal, was not found in name map.) (Residue 349: GLY, Nonterminal, was not found in name map.) (Residue 350: LEU, Nonterminal, was not found in name map.) (Residue 351: LYS, Nonterminal, was not found in name map.) (Residue 352: ILE, Nonterminal, was not found in name map.) (Residue 353: PHE, Nonterminal, was not found in name map.) (Residue 354: PHE, Nonterminal, was not found in name map.) (Residue 355: PRO, Nonterminal, was not found in name map.) (Residue 356: GLY, Nonterminal, was not found in name map.) (Residue 357: VAL, Nonterminal, was not found in name map.) (Residue 358: SER, Nonterminal, was not found in name map.) (Residue 359: GLU, Nonterminal, was not found in name map.) (Residue 360: PHE, Nonterminal, was not found in name map.) (Residue 361: GLY, Nonterminal, was not found in name map.) (Residue 362: LYS, Nonterminal, was not found in name map.) (Residue 363: GLU, Nonterminal, was not found in name map.) (Residue 364: SER, Nonterminal, was not found in name map.) (Residue 365: ILE, Nonterminal, was not found in name map.) (Residue 366: LEU, Nonterminal, was not found in name map.) (Residue 367: PHE, Nonterminal, was not found in name map.) (Residue 368: HID, Nonterminal, was not found in name map.) (Residue 369: TYR, Nonterminal, was not found in name map.) (Residue 370: THR, Nonterminal, was not found in name map.) (Residue 371: ASP, Nonterminal, was not found in name map.) (Residue 372: TRP, Nonterminal, was not found in name map.) (Residue 373: VAL, Nonterminal, was not found in name map.) (Residue 374: ASP, Nonterminal, was not found in name map.) (Residue 375: ASP, Nonterminal, was not found in name map.) (Residue 376: GLN, Nonterminal, was not found in name map.) (Residue 377: ARG, Nonterminal, was not found in name map.) (Residue 378: PRO, Nonterminal, was not found in name map.) (Residue 379: GLU, Nonterminal, was not found in name map.) (Residue 380: ASN, Nonterminal, was not found in name map.) (Residue 381: TYR, Nonterminal, was not found in name map.) (Residue 382: ARG, Nonterminal, was not found in name map.) (Residue 383: GLU, Nonterminal, was not found in name map.) (Residue 384: ALA, Nonterminal, was not found in name map.) (Residue 385: LEU, Nonterminal, was not found in name map.) (Residue 386: GLY, Nonterminal, was not found in name map.) (Residue 387: ASP, Nonterminal, was not found in name map.) (Residue 388: VAL, Nonterminal, was not found in name map.) (Residue 389: VAL, Nonterminal, was not found in name map.) (Residue 390: GLY, Nonterminal, was not found in name map.) (Residue 391: ASP, Nonterminal, was not found in name map.) (Residue 392: TYR, Nonterminal, was not found in name map.) (Residue 393: ASN, Nonterminal, was not found in name map.) (Residue 394: PHE, Nonterminal, was not found in name map.) (Residue 395: ILE, Nonterminal, was not found in name map.) (Residue 396: CYX, Nonterminal, was not found in name map.) (Residue 397: PRO, Nonterminal, was not found in name map.) (Residue 398: ALA, Nonterminal, was not found in name map.) (Residue 399: LEU, Nonterminal, was not found in name map.) (Residue 400: GLU, Nonterminal, was not found in name map.) (Residue 401: PHE, Nonterminal, was not found in name map.) (Residue 402: THR, Nonterminal, was not found in name map.) (Residue 403: LYS, Nonterminal, was not found in name map.) (Residue 404: LYS, Nonterminal, was not found in name map.) (Residue 405: PHE, Nonterminal, was not found in name map.) (Residue 406: SER, Nonterminal, was not found in name map.) (Residue 407: GLU, Nonterminal, was not found in name map.) (Residue 408: TRP, Nonterminal, was not found in name map.) (Residue 409: GLY, Nonterminal, was not found in name map.) (Residue 410: ASN, Nonterminal, was not found in name map.) (Residue 411: ASN, Nonterminal, was not found in name map.) (Residue 412: ALA, Nonterminal, was not found in name map.) (Residue 413: PHE, Nonterminal, was not found in name map.) (Residue 414: PHE, Nonterminal, was not found in name map.) (Residue 415: TYR, Nonterminal, was not found in name map.) (Residue 416: TYR, Nonterminal, was not found in name map.) (Residue 417: PHE, Nonterminal, was not found in name map.) (Residue 418: GLU, Nonterminal, was not found in name map.) (Residue 419: HIE, Nonterminal, was not found in name map.) (Residue 420: ARG, Nonterminal, was not found in name map.) (Residue 421: SER, Nonterminal, was not found in name map.) (Residue 422: SER, Nonterminal, was not found in name map.) (Residue 423: LYS, Nonterminal, was not found in name map.) (Residue 424: LEU, Nonterminal, was not found in name map.) (Residue 425: PRO, Nonterminal, was not found in name map.) (Residue 426: TRP, Nonterminal, was not found in name map.) (Residue 427: PRO, Nonterminal, was not found in name map.) (Residue 428: GLU, Nonterminal, was not found in name map.) (Residue 429: TRP, Nonterminal, was not found in name map.) (Residue 430: MET, Nonterminal, was not found in name map.) (Residue 431: GLY, Nonterminal, was not found in name map.) (Residue 432: VAL, Nonterminal, was not found in name map.) (Residue 433: MET, Nonterminal, was not found in name map.) (Residue 434: HID, Nonterminal, was not found in name map.) (Residue 435: GLY, Nonterminal, was not found in name map.) (Residue 436: TYR, Nonterminal, was not found in name map.) (Residue 437: GLU, Nonterminal, was not found in name map.) (Residue 438: ILE, Nonterminal, was not found in name map.) (Residue 439: GLU, Nonterminal, was not found in name map.) (Residue 440: PHE, Nonterminal, was not found in name map.) (Residue 441: VAL, Nonterminal, was not found in name map.) (Residue 442: PHE, Nonterminal, was not found in name map.) (Residue 443: GLY, Nonterminal, was not found in name map.) (Residue 444: LEU, Nonterminal, was not found in name map.) (Residue 445: PRO, Nonterminal, was not found in name map.) (Residue 446: LEU, Nonterminal, was not found in name map.) (Residue 447: GLU, Nonterminal, was not found in name map.) (Residue 448: ARG, Nonterminal, was not found in name map.) (Residue 449: ARG, Nonterminal, was not found in name map.) (Residue 450: ASP, Nonterminal, was not found in name map.) (Residue 451: GLN, Nonterminal, was not found in name map.) (Residue 452: TYR, Nonterminal, was not found in name map.) (Residue 453: THR, Nonterminal, was not found in name map.) (Residue 454: LYS, Nonterminal, was not found in name map.) (Residue 455: ALA, Nonterminal, was not found in name map.) (Residue 456: GLU, Nonterminal, was not found in name map.) (Residue 457: GLU, Nonterminal, was not found in name map.) (Residue 458: ILE, Nonterminal, was not found in name map.) (Residue 459: LEU, Nonterminal, was not found in name map.) (Residue 460: SER, Nonterminal, was not found in name map.) (Residue 461: ARG, Nonterminal, was not found in name map.) (Residue 462: SER, Nonterminal, was not found in name map.) (Residue 463: ILE, Nonterminal, was not found in name map.) (Residue 464: VAL, Nonterminal, was not found in name map.) (Residue 465: LYS, Nonterminal, was not found in name map.) (Residue 466: ARG, Nonterminal, was not found in name map.) (Residue 467: TRP, Nonterminal, was not found in name map.) (Residue 468: ALA, Nonterminal, was not found in name map.) (Residue 469: ASN, Nonterminal, was not found in name map.) (Residue 470: PHE, Nonterminal, was not found in name map.) (Residue 471: ALA, Nonterminal, was not found in name map.) (Residue 472: LYS, Nonterminal, was not found in name map.) (Residue 473: TYR, Nonterminal, was not found in name map.) (Residue 474: GLY, Nonterminal, was not found in name map.) (Residue 475: ASN, Nonterminal, was not found in name map.) (Residue 476: PRO, Nonterminal, was not found in name map.) (Residue 477: GLN, Nonterminal, was not found in name map.) (Residue 478: GLU, Nonterminal, was not found in name map.) (Residue 479: THR, Nonterminal, was not found in name map.) (Residue 480: GLN, Nonterminal, was not found in name map.) (Residue 481: ASN, Nonterminal, was not found in name map.) (Residue 482: GLN, Nonterminal, was not found in name map.) (Residue 483: SER, Nonterminal, was not found in name map.) (Residue 484: THR, Nonterminal, was not found in name map.) (Residue 485: SER, Nonterminal, was not found in name map.) (Residue 486: TRP, Nonterminal, was not found in name map.) (Residue 487: PRO, Nonterminal, was not found in name map.) (Residue 488: VAL, Nonterminal, was not found in name map.) (Residue 489: PHE, Nonterminal, was not found in name map.) (Residue 490: LYS, Nonterminal, was not found in name map.) (Residue 491: SER, Nonterminal, was not found in name map.) (Residue 492: THR, Nonterminal, was not found in name map.) (Residue 493: GLU, Nonterminal, was not found in name map.) (Residue 494: GLN, Nonterminal, was not found in name map.) (Residue 495: LYS, Nonterminal, was not found in name map.) (Residue 496: TYR, Nonterminal, was not found in name map.) (Residue 497: LEU, Nonterminal, was not found in name map.) (Residue 498: THR, Nonterminal, was not found in name map.) (Residue 499: LEU, Nonterminal, was not found in name map.) (Residue 500: ASN, Nonterminal, was not found in name map.) (Residue 501: THR, Nonterminal, was not found in name map.) (Residue 502: GLU, Nonterminal, was not found in name map.) (Residue 503: SER, Nonterminal, was not found in name map.) (Residue 504: THR, Nonterminal, was not found in name map.) (Residue 505: ARG, Nonterminal, was not found in name map.) (Residue 506: ILE, Nonterminal, was not found in name map.) (Residue 507: MET, Nonterminal, was not found in name map.) (Residue 508: THR, Nonterminal, was not found in name map.) (Residue 509: LYS, Nonterminal, was not found in name map.) (Residue 510: LEU, Nonterminal, was not found in name map.) (Residue 511: ARG, Nonterminal, was not found in name map.) (Residue 512: ALA, Nonterminal, was not found in name map.) (Residue 513: GLN, Nonterminal, was not found in name map.) (Residue 514: GLN, Nonterminal, was not found in name map.) (Residue 515: CYX, Nonterminal, was not found in name map.) (Residue 516: ARG, Nonterminal, was not found in name map.) (Residue 517: PHE, Nonterminal, was not found in name map.) (Residue 518: TRP, Nonterminal, was not found in name map.) (Residue 519: THR, Nonterminal, was not found in name map.) (Residue 520: SER, Nonterminal, was not found in name map.) (Residue 521: PHE, Nonterminal, was not found in name map.) (Residue 522: PHE, Nonterminal, was not found in name map.) (Residue 523: PRO, Nonterminal, was not found in name map.) (Residue 524: LYS, Nonterminal, was not found in name map.) Mapped residue VAL, term: Terminal/last, seq. number: 525 to: CVAL. (Residue 526: HOH, Terminal/last, was not found in name map.) Joining NILE - ILE Joining ILE - ILE Joining ILE - ALA Joining ALA - THR Joining THR - LYS Joining LYS - ASN Joining ASN - GLY Joining GLY - LYS Joining LYS - VAL Joining VAL - ARG Joining ARG - GLY Joining GLY - MET Joining MET - GLN Joining GLN - LEU Joining LEU - THR Joining THR - VAL Joining VAL - PHE Joining PHE - GLY Joining GLY - GLY Joining GLY - THR Joining THR - VAL Joining VAL - THR Joining THR - ALA Joining ALA - PHE Joining PHE - LEU Joining LEU - GLY Joining GLY - ILE Joining ILE - PRO Joining PRO - TYR Joining TYR - ALA Joining ALA - GLN Joining GLN - PRO Joining PRO - PRO Joining PRO - LEU Joining LEU - GLY Joining GLY - ARG Joining ARG - LEU Joining LEU - ARG Joining ARG - PHE Joining PHE - LYS Joining LYS - LYS Joining LYS - PRO Joining PRO - GLN Joining GLN - SER Joining SER - LEU Joining LEU - THR Joining THR - LYS Joining LYS - TRP Joining TRP - SER Joining SER - ASP Joining ASP - ILE Joining ILE - TRP Joining TRP - ASN Joining ASN - ALA Joining ALA - THR Joining THR - LYS Joining LYS - TYR Joining TYR - ALA Joining ALA - ASN Joining ASN - SER Joining SER - CYX Joining CYX - CY3 Joining CY3 - GLN Joining GLN - ASN Joining ASN - ILE Joining ILE - ASP Joining ASP - GLN Joining GLN - SER Joining SER - PHE Joining PHE - PRO Joining PRO - GLY Joining GLY - PHE Joining PHE - HID Joining HID - GLY Joining GLY - SER Joining SER - GLU Joining GLU - MET Joining MET - TRP Joining TRP - ASN Joining ASN - PRO Joining PRO - ASN Joining ASN - THR Joining THR - ASP Joining ASP - LEU Joining LEU - SER Joining SER - GLU Joining GLU - ASP Joining ASP - CYX Joining CYX - LEU Joining LEU - TYR Joining TYR - LEU Joining LEU - ASN Joining ASN - VAL Joining VAL - TRP Joining TRP - ILE Joining ILE - PRO Joining PRO - ALA Joining ALA - PRO Joining PRO - LYS Joining LYS - PRO Joining PRO - LYS Joining LYS - ASN Joining ASN - ALA Joining ALA - THR Joining THR - VAL Joining VAL - LEU Joining LEU - ILE Joining ILE - TRP Joining TRP - ILE Joining ILE - TYR Joining TYR - GLY Joining GLY - GLY Joining GLY - GLY Joining GLY - PHE Joining PHE - GLN Joining GLN - THR Joining THR - GLY Joining GLY - THR Joining THR - SER Joining SER - SER Joining SER - LEU Joining LEU - HID Joining HID - VAL Joining VAL - TYR Joining TYR - ASP Joining ASP - GLY Joining GLY - LYS Joining LYS - PHE Joining PHE - LEU Joining LEU - ALA Joining ALA - ARG Joining ARG - VAL Joining VAL - GLU Joining GLU - ARG Joining ARG - VAL Joining VAL - ILE Joining ILE - VAL Joining VAL - VAL Joining VAL - SER Joining SER - MET Joining MET - ASN Joining ASN - TYR Joining TYR - ARG Joining ARG - VAL Joining VAL - GLY Joining GLY - ALA Joining ALA - LEU Joining LEU - GLY Joining GLY - PHE Joining PHE - LEU Joining LEU - ALA Joining ALA - LEU Joining LEU - PRO Joining PRO - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - GLU Joining GLU - ALA Joining ALA - PRO Joining PRO - GLY Joining GLY - ASN Joining ASN - MET Joining MET - GLY Joining GLY - LEU Joining LEU - PHE Joining PHE - ASP Joining ASP - GLN Joining GLN - GLN Joining GLN - LEU Joining LEU - ALA Joining ALA - LEU Joining LEU - GLN Joining GLN - TRP Joining TRP - VAL Joining VAL - GLN Joining GLN - LYS Joining LYS - ASN Joining ASN - ILE Joining ILE - ALA Joining ALA - ALA Joining ALA - PHE Joining PHE - GLY Joining GLY - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - LYS Joining LYS - SER Joining SER - VAL Joining VAL - THR Joining THR - LEU Joining LEU - PHE Joining PHE - GLY Joining GLY - GLU Joining GLU - SER Joining SER - ALA Joining ALA - GLY Joining GLY - ALA Joining ALA - ALA Joining ALA - SER Joining SER - VAL Joining VAL - SER Joining SER - LEU Joining LEU - HID Joining HID - LEU Joining LEU - LEU Joining LEU - SER Joining SER - PRO Joining PRO - GLY Joining GLY - SER Joining SER - HID Joining HID - SER Joining SER - LEU Joining LEU - PHE Joining PHE - THR Joining THR - ARG Joining ARG - ALA Joining ALA - ILE Joining ILE - LEU Joining LEU - GLN Joining GLN - SER Joining SER - GLY Joining GLY - SER Joining SER - PHE Joining PHE - ASN Joining ASN - ALA Joining ALA - PRO Joining PRO - TRP Joining TRP - ALA Joining ALA - VAL Joining VAL - THR Joining THR - SER Joining SER - LEU Joining LEU - TYR Joining TYR - GLU Joining GLU - ALA Joining ALA - ARG Joining ARG - ASN Joining ASN - ARG Joining ARG - THR Joining THR - LEU Joining LEU - ASN Joining ASN - LEU Joining LEU - ALA Joining ALA - LYS Joining LYS - LEU Joining LEU - THR Joining THR - GLY Joining GLY - CYX Joining CYX - SER Joining SER - ARG Joining ARG - GLU Joining GLU - ASN Joining ASN - GLU Joining GLU - THR Joining THR - GLU Joining GLU - ILE Joining ILE - ILE Joining ILE - LYS Joining LYS - CYX Joining CYX - LEU Joining LEU - ARG Joining ARG - ASN Joining ASN - LYS Joining LYS - ASP Joining ASP - PRO Joining PRO - GLN Joining GLN - GLU Joining GLU - ILE Joining ILE - LEU Joining LEU - LEU Joining LEU - ASN Joining ASN - GLU Joining GLU - ALA Joining ALA - PHE Joining PHE - VAL Joining VAL - VAL Joining VAL - PRO Joining PRO - TYR Joining TYR - GLY Joining GLY - THR Joining THR - PRO Joining PRO - LEU Joining LEU - SER Joining SER - VAL Joining VAL - ASN Joining ASN - PHE Joining PHE - GLY Joining GLY - PRO Joining PRO - THR Joining THR - VAL Joining VAL - ASP Joining ASP - GLY Joining GLY - ASP Joining ASP - PHE Joining PHE - LEU Joining LEU - THR Joining THR - ASP Joining ASP - MET Joining MET - PRO Joining PRO - ASP Joining ASP - ILE Joining ILE - LEU Joining LEU - LEU Joining LEU - GLU Joining GLU - LEU Joining LEU - GLY Joining GLY - GLN Joining GLN - PHE Joining PHE - LYS Joining LYS - LYS Joining LYS - THR Joining THR - GLN Joining GLN - ILE Joining ILE - LEU Joining LEU - VAL Joining VAL - GLY Joining GLY - VAL Joining VAL - ASN Joining ASN - LYS Joining LYS - ASP Joining ASP - GLU Joining GLU - GLY Joining GLY - THR Joining THR - ALA Joining ALA - PHE Joining PHE - LEU Joining LEU - VAL Joining VAL - TYR Joining TYR - GLY Joining GLY - ALA Joining ALA - PRO Joining PRO - GLY Joining GLY - PHE Joining PHE - SER Joining SER - LYS Joining LYS - ASP Joining ASP - ASN Joining ASN - ASN Joining ASN - SER Joining SER - ILE Joining ILE - ILE Joining ILE - THR Joining THR - ARG Joining ARG - LYS Joining LYS - GLU Joining GLU - PHE Joining PHE - GLN Joining GLN - GLU Joining GLU - GLY Joining GLY - LEU Joining LEU - LYS Joining LYS - ILE Joining ILE - PHE Joining PHE - PHE Joining PHE - PRO Joining PRO - GLY Joining GLY - VAL Joining VAL - SER Joining SER - GLU Joining GLU - PHE Joining PHE - GLY Joining GLY - LYS Joining LYS - GLU Joining GLU - SER Joining SER - ILE Joining ILE - LEU Joining LEU - PHE Joining PHE - HID Joining HID - TYR Joining TYR - THR Joining THR - ASP Joining ASP - TRP Joining TRP - VAL Joining VAL - ASP Joining ASP - ASP Joining ASP - GLN Joining GLN - ARG Joining ARG - PRO Joining PRO - GLU Joining GLU - ASN Joining ASN - TYR Joining TYR - ARG Joining ARG - GLU Joining GLU - ALA Joining ALA - LEU Joining LEU - GLY Joining GLY - ASP Joining ASP - VAL Joining VAL - VAL Joining VAL - GLY Joining GLY - ASP Joining ASP - TYR Joining TYR - ASN Joining ASN - PHE Joining PHE - ILE Joining ILE - CYX Joining CYX - PRO Joining PRO - ALA Joining ALA - LEU Joining LEU - GLU Joining GLU - PHE Joining PHE - THR Joining THR - LYS Joining LYS - LYS Joining LYS - PHE Joining PHE - SER Joining SER - GLU Joining GLU - TRP Joining TRP - GLY Joining GLY - ASN Joining ASN - ASN Joining ASN - ALA Joining ALA - PHE Joining PHE - PHE Joining PHE - TYR Joining TYR - TYR Joining TYR - PHE Joining PHE - GLU Joining GLU - HIE Joining HIE - ARG Joining ARG - SER Joining SER - SER Joining SER - LYS Joining LYS - LEU Joining LEU - PRO Joining PRO - TRP Joining TRP - PRO Joining PRO - GLU Joining GLU - TRP Joining TRP - MET Joining MET - GLY Joining GLY - VAL Joining VAL - MET Joining MET - HID Joining HID - GLY Joining GLY - TYR Joining TYR - GLU Joining GLU - ILE Joining ILE - GLU Joining GLU - PHE Joining PHE - VAL Joining VAL - PHE Joining PHE - GLY Joining GLY - LEU Joining LEU - PRO Joining PRO - LEU Joining LEU - GLU Joining GLU - ARG Joining ARG - ARG Joining ARG - ASP Joining ASP - GLN Joining GLN - TYR Joining TYR - THR Joining THR - LYS Joining LYS - ALA Joining ALA - GLU Joining GLU - GLU Joining GLU - ILE Joining ILE - LEU Joining LEU - SER Joining SER - ARG Joining ARG - SER Joining SER - ILE Joining ILE - VAL Joining VAL - LYS Joining LYS - ARG Joining ARG - TRP Joining TRP - ALA Joining ALA - ASN Joining ASN - PHE Joining PHE - ALA Joining ALA - LYS Joining LYS - TYR Joining TYR - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - GLN Joining GLN - GLU Joining GLU - THR Joining THR - GLN Joining GLN - ASN Joining ASN - GLN Joining GLN - SER Joining SER - THR Joining THR - SER Joining SER - TRP Joining TRP - PRO Joining PRO - VAL Joining VAL - PHE Joining PHE - LYS Joining LYS - SER Joining SER - THR Joining THR - GLU Joining GLU - GLN Joining GLN - LYS Joining LYS - TYR Joining TYR - LEU Joining LEU - THR Joining THR - LEU Joining LEU - ASN Joining ASN - THR Joining THR - GLU Joining GLU - SER Joining SER - THR Joining THR - ARG Joining ARG - ILE Joining ILE - MET Joining MET - THR Joining THR - LYS Joining LYS - LEU Joining LEU - ARG Joining ARG - ALA Joining ALA - GLN Joining GLN - GLN Joining GLN - CYX Joining CYX - ARG Joining ARG - PHE Joining PHE - TRP Joining TRP - THR Joining THR - SER Joining SER - PHE Joining PHE - PHE Joining PHE - PRO Joining PRO - LYS Joining LYS - CVAL total atoms in file: 8301 Leap added 2 missing atoms according to residue templates: 2 H / lone pairs > check p Checking 'p'.... WARNING: The unperturbed charge of the unit: 3.000007 is not zero. Warning: Close contact of 1.632349 angstroms between .R.A and .R.A

Warning: Close contact of 2.045249 angstroms between .R.A and .R.A Warning: Close contact of 1.694060 angstroms between .R.A and .R.A Warning: Close contact of 2.035602 angstroms between .R.A and .R.A Warning: Close contact of 1.123524 angstroms between .R.A and .R.A Warning: Close contact of 0.975419 angstroms between .R.A and .R.A Warning: Close contact of 1.500125 angstroms between .R.A and .R.A Warning: Close contact of 1.429377 angstroms between .R.A and .R.A Warning: Close contact of 2.111274 angstroms between .R.A and .R.A Warning: Close contact of 0.583506 angstroms between .R.A and .R.A Warning: Close contact of 1.146796 angstroms between .R.A and .R.A Warning: Close contact of 1.479250 angstroms between .R.A and .R.A Warning: Close contact of 0.609546 angstroms between .R.A and .R.A Warning: Close contact of 2.095706 angstroms between .R.A and .R.A Warning: Close contact of 0.195774 angstroms between .R.A and .R.A Warning: Close contact of 1.619421 angstroms between .R.A and .R.A Warning: Close contact of 1.736565 angstroms between .R.A and .R.A Warning: Close contact of 1.114404 angstroms between .R.A and .R.A Warning: Close contact of 1.488134 angstroms between .R.A and .R.A Warning: Close contact of 0.717930 angstroms between .R.A and .R.A Warning: Close contact of 1.336026 angstroms between .R.A and .R.A Warning: Close contact of 2.065456 angstroms between .R.A and .R.A Warning: Close contact of 2.170185 angstroms between .R.A and .R.A Warning: Close contact of 0.511331 angstroms between .R.A and .R.A Checking parameters for unit 'p'. Checking for bond parameters. Checking for angle parameters. check: Warnings: 25 Unit is OK. > set p head p.63.SG > > b = sequence {4S2 LK5 p} Sequence: 4S2 Sequence: LK5 Joining 4S2 - LK5 Sequence: Joining LK5 - CY3 > check b Checking 'b'.... WARNING: The unperturbed charge of the unit: 2.999997 is not zero. Warning: Close contact of 2.025510 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.527779 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.039628 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.316912 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.697785 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.288741 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.789677 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.109933 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.825713 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.858129 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.014557 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 2.077880 angstroms between .R<4S2 1>.A
and .R.A Warning: Close contact of 0.626268 angstroms between .R<4S2 1>.A
and .R.A Warning: Close contact of 1.987239 angstroms between .R<4S2 1>.A
and .R.A Warning: Close contact of 2.187792 angstroms between .R<4S2 1>.A
and .R.A Warning: Close contact of 0.812948 angstroms between .R<4S2 1>.A
and .R.A Warning: Close contact of 0.966933 angstroms between .R<4S2 1>.A

and .R.A Warning: Close contact of 0.328019 angstroms between .R<4S2 1>.A

and .R.A Warning: Close contact of 2.247333 angstroms between .R<4S2 1>.A

and .R.A Warning: Close contact of 0.509824 angstroms between .R<4S2 1>.A

and .R.A Warning: Close contact of 1.007134 angstroms between .R<4S2 1>.A

and .R.A Warning: Close contact of 0.447494 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 2.131441 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.321279 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.568092 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.626441 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.227348 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.770097 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.722853 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.645120 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.874921 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.193607 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 2.092358 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.374890 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.357259 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 2.153387 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.068478 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 2.197449 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.584237 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 1.985571 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.212384 angstroms between .R<4S2 1>.A and .R.A Warning: Close contact of 0.470981 angstroms between .R.A and .R.A Warning: Close contact of 1.401940 angstroms between .R.A and .R.A Warning: Close contact of 1.260990 angstroms between .R.A and .R.A Warning: Close contact of 0.727726 angstroms between .R.A and .R.A Warning: Close contact of 0.751241 angstroms between .R.A and .R.A Warning: Close contact of 2.000160 angstroms between .R.A and .R.A Warning: Close contact of 0.201032 angstroms between .R.A and .R.A Warning: Close contact of 0.369107 angstroms between .R.A and .R.A Warning: Close contact of 0.788187 angstroms between .R.A and .R.A Warning: Close contact of 1.362156 angstroms between .R.A and .R.A Warning: Close contact of 0.538390 angstroms between .R.A and .R.A Warning: Close contact of 2.177783 angstroms between .R.A and .R.A Warning: Close contact of 1.430252 angstroms between .R.A and .R.A Warning: Close contact of 1.961981 angstroms between .R.A
and .R.A Warning: Close contact of 2.050742 angstroms between .R.A
and .R.A Warning: Close contact of 2.199192 angstroms between .R.A and .R.A Warning: Close contact of 0.709273 angstroms between .R.A

and .R.A Warning: Close contact of 1.661152 angstroms between .R.A

and .R.A Warning: Close contact of 0.688866 angstroms between .R.A

and .R.A Warning: Close contact of 2.235382 angstroms between .R.A and .R.A Warning: Close contact of 1.632349 angstroms between .R.A

and .R.A Warning: Close contact of 2.045249 angstroms between .R.A and .R.A Warning: Close contact of 1.694060 angstroms between .R.A and .R.A Warning: Close contact of 2.035602 angstroms between .R.A and .R.A Warning: Close contact of 1.123524 angstroms between .R.A and .R.A Warning: Close contact of 0.975419 angstroms between .R.A and .R.A Warning: Close contact of 1.500125 angstroms between .R.A and .R.A Warning: Close contact of 1.146796 angstroms between .R.A and .R.A Warning: Close contact of 0.583506 angstroms between .R.A and .R.A Warning: Close contact of 2.111274 angstroms between .R.A and .R.A Warning: Close contact of 1.429377 angstroms between .R.A and .R.A Warning: Close contact of 1.479250 angstroms between .R.A and .R.A Warning: Close contact of 0.195774 angstroms between .R.A and .R.A Warning: Close contact of 1.736565 angstroms between .R.A and .R.A Warning: Close contact of 1.619421 angstroms between .R.A and .R.A Warning: Close contact of 2.095706 angstroms between .R.A and .R.A Warning: Close contact of 0.609546 angstroms between .R.A and .R.A Warning: Close contact of 1.114404 angstroms between .R.A and .R.A Warning: Close contact of 1.488134 angstroms between .R.A and .R.A Warning: Close contact of 2.065456 angstroms between .R.A and .R.A Warning: Close contact of 1.336026 angstroms between .R.A and .R.A Warning: Close contact of 0.717930 angstroms between .R.A and .R.A Warning: Close contact of 2.170185 angstroms between .R.A and .R.A Warning: Close contact of 0.511331 angstroms between .R.A and .R.A Checking parameters for unit 'b'. Checking for bond parameters. Checking for angle parameters. check: Warnings: 86 Unit is OK. > > addions b Cl- 0 3 Cl- ions required to neutralize. Adding 3 counter ions to "b" using 1A grid Total solute charge: 3.00 Max atom radius: 2.00 Grid extends from solute vdw + 2.47 to 8.47 Box: enclosing: -60.29 -15.16 -28.29 26.23 52.98 64.63 sized: 67.71 112.84 99.71 edge: 128.00 Resolution: 1.00 Angstrom. Tree depth: 7 grid build: 1 sec Volume = 4.27% of box, grid points 89463 Solvent present: replacing closest with ion when steric overlaps occur Calculating grid charges charges: 139 sec (No solvent overlap) Placed Cl- in b at (-40.29, 32.84, 2.71). (No solvent overlap) Placed Cl- in b at (-39.29, 18.84, -13.29). (No solvent overlap) Placed Cl- in b at (-18.29, 28.84, -10.29). Done adding ions. > solvateOct b TIP3PBOX 8 ContainerCenterAt(): Skipping atom w/ unknown position: O:O ContainerCenterAt(): Skipping atom w/ unknown position: H1:H1 ContainerCenterAt(): Skipping atom w/ unknown position: H2:H2 Scaling up box by a factor of 1.698463 to meet diagonal cut criterion Solute vdw bounding box: 112.804 187.475 102.511 Total bounding box for atom centers: 214.651 214.651 214.651 (box expansion for 'iso' is 153.8%) Solvent unit box: 18.774 18.774 18.774 The number of boxes: x=12 y=12 z=12 Adding box at: x=0 y=0 z=0 Center of solvent box is: 103.258920, 103.258920, 103.258920 Adding box at: x=0 y=0 z=1 Center of solvent box is: 103.258920, 103.258920, 84.484571 Adding box at: x=0 y=0 z=2 Center of solvent box is: 103.258920, 103.258920, 65.710222 Adding box at: x=0 y=0 z=3 Center of solvent box is: 103.258920, 103.258920, 46.935873 Adding box at: x=0 y=0 z=4 Center of solvent box is: 103.258920, 103.258920, 28.161524 Adding box at: x=0 y=0 z=5 Center of solvent box is: 103.258920, 103.258920, 9.387175 Adding box at: x=0 y=0 z=6 Center of solvent box is: 103.258920, 103.258920, -9.387175 Adding box at: x=0 y=0 z=7 Center of solvent box is: 103.258920, 103.258920, -28.161524 Adding box at: x=0 y=0 z=8 Center of solvent box is: 103.258920, 103.258920, -46.935873 Adding box at: x=0 y=0 z=9 Center of solvent box is: 103.258920, 103.258920, -65.710222 Adding box at: x=0 y=0 z=10 Center of solvent box is: 103.258920, 103.258920, -84.484571 Adding box at: x=0 y=0 z=11 Center of solvent box is: 103.258920, 103.258920, -103.258920 Adding box at: x=0 y=1 z=0 Center of solvent box is: 103.258920, 84.484571, 103.258920 Adding box at: x=0 y=1 z=1 Center of solvent box is: 103.258920, 84.484571, 84.484571 Adding box at: x=0 y=1 z=2 Center of solvent box is: 103.258920, 84.484571, 65.710222 Adding box at: x=0 y=1 z=3 Center of solvent box is: 103.258920, 84.484571, 46.935873 Adding box at: x=0 y=1 z=4 Center of solvent box is: 103.258920, 84.484571, 28.161524 Adding box at: x=0 y=1 z=5 Center of solvent box is: 103.258920, 84.484571, 9.387175 Adding box at: x=0 y=1 z=6 Center of solvent box is: 103.258920, 84.484571, -9.387175 Adding box at: x=0 y=1 z=7 Center of solvent box is: 103.258920, 84.484571, -28.161524 Adding box at: x=0 y=1 z=8 Center of solvent box is: 103.258920, 84.484571, -46.935873 Adding box at: x=0 y=1 z=9 Center of solvent box is: 103.258920, 84.484571, -65.710222 Adding box at: x=0 y=1 z=10 Center of solvent box is: 103.258920, 84.484571, -84.484571 Adding box at: x=0 y=1 z=11 Center of solvent box is: 103.258920, 84.484571, -103.258920 Adding box at: x=0 y=2 z=0 Center of solvent box is: 103.258920, 65.710222, 103.258920 Adding box at: x=0 y=2 z=1 Center of solvent box is: 103.258920, 65.710222, 84.484571 Adding box at: x=0 y=2 z=2 Center of solvent box is: 103.258920, 65.710222, 65.710222 Adding box at: x=0 y=2 z=3 Center of solvent box is: 103.258920, 65.710222, 46.935873 Adding box at: x=0 y=2 z=4 Center of solvent box is: 103.258920, 65.710222, 28.161524 Adding box at: x=0 y=2 z=5 Center of solvent box is: 103.258920, 65.710222, 9.387175 Adding box at: x=0 y=2 z=6 Center of solvent box is: 103.258920, 65.710222, -9.387175 Adding box at: x=0 y=2 z=7 Center of solvent box is: 103.258920, 65.710222, -28.161524 Adding box at: x=0 y=2 z=8 Center of solvent box is: 103.258920, 65.710222, -46.935873 Adding box at: x=0 y=2 z=9 Center of solvent box is: 103.258920, 65.710222, -65.710222 Adding box at: x=0 y=2 z=10 Center of solvent box is: 103.258920, 65.710222, -84.484571 Adding box at: x=0 y=2 z=11 Center of solvent box is: 103.258920, 65.710222, -103.258920 Adding box at: x=0 y=3 z=0 Center of solvent box is: 103.258920, 46.935873, 103.258920 Adding box at: x=0 y=3 z=1 Center of solvent box is: 103.258920, 46.935873, 84.484571 Adding box at: x=0 y=3 z=2 Center of solvent box is: 103.258920, 46.935873, 65.710222 Adding box at: x=0 y=3 z=3 Center of solvent box is: 103.258920, 46.935873, 46.935873 Adding box at: x=0 y=3 z=4 Center of solvent box is: 103.258920, 46.935873, 28.161524 Adding box at: x=0 y=3 z=5 Center of solvent box is: 103.258920, 46.935873, 9.387175 Adding box at: x=0 y=3 z=6 Center of solvent box is: 103.258920, 46.935873, -9.387175 Adding box at: x=0 y=3 z=7 Center of solvent box is: 103.258920, 46.935873, -28.161524 Adding box at: x=0 y=3 z=8 Center of solvent box is: 103.258920, 46.935873, -46.935873 Adding box at: x=0 y=3 z=9 Center of solvent box is: 103.258920, 46.935873, -65.710222 Adding box at: x=0 y=3 z=10 Center of solvent box is: 103.258920, 46.935873, -84.484571 Adding box at: x=0 y=3 z=11 Center of solvent box is: 103.258920, 46.935873, -103.258920 Adding box at: x=0 y=4 z=0 Center of solvent box is: 103.258920, 28.161524, 103.258920 Adding box at: x=0 y=4 z=1 Center of solvent box is: 103.258920, 28.161524, 84.484571 Adding box at: x=0 y=4 z=2 Center of solvent box is: 103.258920, 28.161524, 65.710222 Adding box at: x=0 y=4 z=3 Center of solvent box is: 103.258920, 28.161524, 46.935873 Adding box at: x=0 y=4 z=4 Center of solvent box is: 103.258920, 28.161524, 28.161524 Adding box at: x=0 y=4 z=5 Center of solvent box is: 103.258920, 28.161524, 9.387175 Adding box at: x=0 y=4 z=6 Center of solvent box is: 103.258920, 28.161524, -9.387175 Adding box at: x=0 y=4 z=7 Center of solvent box is: 103.258920, 28.161524, -28.161524 Adding box at: x=0 y=4 z=8 Center of solvent box is: 103.258920, 28.161524, -46.935873 Adding box at: x=0 y=4 z=9 Center of solvent box is: 103.258920, 28.161524, -65.710222 Adding box at: x=0 y=4 z=10 Center of solvent box is: 103.258920, 28.161524, -84.484571 Adding box at: x=0 y=4 z=11 Center of solvent box is: 103.258920, 28.161524, -103.258920 Adding box at: x=0 y=5 z=0 Center of solvent box is: 103.258920, 9.387175, 103.258920 Adding box at: x=0 y=5 z=1 Center of solvent box is: 103.258920, 9.387175, 84.484571 Adding box at: x=0 y=5 z=2 Center of solvent box is: 103.258920, 9.387175, 65.710222 Adding box at: x=0 y=5 z=3 Center of solvent box is: 103.258920, 9.387175, 46.935873 Adding box at: x=0 y=5 z=4 Center of solvent box is: 103.258920, 9.387175, 28.161524 Adding box at: x=0 y=5 z=5 Center of solvent box is: 103.258920, 9.387175, 9.387175 Adding box at: x=0 y=5 z=6 Center of solvent box is: 103.258920, 9.387175, -9.387175 Adding box at: x=0 y=5 z=7 Center of solvent box is: 103.258920, 9.387175, -28.161524 Adding box at: x=0 y=5 z=8 Center of solvent box is: 103.258920, 9.387175, -46.935873 Adding box at: x=0 y=5 z=9 Center of solvent box is: 103.258920, 9.387175, -65.710222 Adding box at: x=0 y=5 z=10 Center of solvent box is: 103.258920, 9.387175, -84.484571 Adding box at: x=0 y=5 z=11 Center of solvent box is: 103.258920, 9.387175, -103.258920 Adding box at: x=0 y=6 z=0 Center of solvent box is: 103.258920, -9.387175, 103.258920 Adding box at: x=0 y=6 z=1 Center of solvent box is: 103.258920, -9.387175, 84.484571 Adding box at: x=0 y=6 z=2 Center of solvent box is: 103.258920, -9.387175, 65.710222 Adding box at: x=0 y=6 z=3 Center of solvent box is: 103.258920, -9.387175, 46.935873 Adding box at: x=0 y=6 z=4 Center of solvent box is: 103.258920, -9.387175, 28.161524 Adding box at: x=0 y=6 z=5 Center of solvent box is: 103.258920, -9.387175, 9.387175 Adding box at: x=0 y=6 z=6 Center of solvent box is: 103.258920, -9.387175, -9.387175 Adding box at: x=0 y=6 z=7 Center of solvent box is: 103.258920, -9.387175, -28.161524 Adding box at: x=0 y=6 z=8 Center of solvent box is: 103.258920, -9.387175, -46.935873 Adding box at: x=0 y=6 z=9 Center of solvent box is: 103.258920, -9.387175, -65.710222 Adding box at: x=0 y=6 z=10 Center of solvent box is: 103.258920, -9.387175, -84.484571 Adding box at: x=0 y=6 z=11 Center of solvent box is: 103.258920, -9.387175, -103.258920 Adding box at: x=0 y=7 z=0 Center of solvent box is: 103.258920, -28.161524, 103.258920 Adding box at: x=0 y=7 z=1 Center of solvent box is: 103.258920, -28.161524, 84.484571 Adding box at: x=0 y=7 z=2 Center of solvent box is: 103.258920, -28.161524, 65.710222 Adding box at: x=0 y=7 z=3 Center of solvent box is: 103.258920, -28.161524, 46.935873 Adding box at: x=0 y=7 z=4 Center of solvent box is: 103.258920, -28.161524, 28.161524 Adding box at: x=0 y=7 z=5 Center of solvent box is: 103.258920, -28.161524, 9.387175 Adding box at: x=0 y=7 z=6 Center of solvent box is: 103.258920, -28.161524, -9.387175 Adding box at: x=0 y=7 z=7 Center of solvent box is: 103.258920, -28.161524, -28.161524 Adding box at: x=0 y=7 z=8 Center of solvent box is: 103.258920, -28.161524, -46.935873 Adding box at: x=0 y=7 z=9 Center of solvent box is: 103.258920, -28.161524, -65.710222 Adding box at: x=0 y=7 z=10 Center of solvent box is: 103.258920, -28.161524, -84.484571 Adding box at: x=0 y=7 z=11 Center of solvent box is: 103.258920, -28.161524, -103.258920 Adding box at: x=0 y=8 z=0 Center of solvent box is: 103.258920, -46.935873, 103.258920 Adding box at: x=0 y=8 z=1 Center of solvent box is: 103.258920, -46.935873, 84.484571 Adding box at: x=0 y=8 z=2 Center of solvent box is: 103.258920, -46.935873, 65.710222 Adding box at: x=0 y=8 z=3 Center of solvent box is: 103.258920, -46.935873, 46.935873 Adding box at: x=0 y=8 z=4 Center of solvent box is: 103.258920, -46.935873, 28.161524 Adding box at: x=0 y=8 z=5 Center of solvent box is: 103.258920, -46.935873, 9.387175 Adding box at: x=0 y=8 z=6 Center of solvent box is: 103.258920, -46.935873, -9.387175 Adding box at: x=0 y=8 z=7 Center of solvent box is: 103.258920, -46.935873, -28.161524 Adding box at: x=0 y=8 z=8 Center of solvent box is: 103.258920, -46.935873, -46.935873 Adding box at: x=0 y=8 z=9 Center of solvent box is: 103.258920, -46.935873, -65.710222 Adding box at: x=0 y=8 z=10 Center of solvent box is: 103.258920, -46.935873, -84.484571 Adding box at: x=0 y=8 z=11 Center of solvent box is: 103.258920, -46.935873, -103.258920 Adding box at: x=0 y=9 z=0 Center of solvent box is: 103.258920, -65.710222, 103.258920 Adding box at: x=0 y=9 z=1 Center of solvent box is: 103.258920, -65.710222, 84.484571 Adding box at: x=0 y=9 z=2 Center of solvent box is: 103.258920, -65.710222, 65.710222 Adding box at: x=0 y=9 z=3 Center of solvent box is: 103.258920, -65.710222, 46.935873 Adding box at: x=0 y=9 z=4 Center of solvent box is: 103.258920, -65.710222, 28.161524 Adding box at: x=0 y=9 z=5 Center of solvent box is: 103.258920, -65.710222, 9.387175 Adding box at: x=0 y=9 z=6 Center of solvent box is: 103.258920, -65.710222, -9.387175 Adding box at: x=0 y=9 z=7 Center of solvent box is: 103.258920, -65.710222, -28.161524 Adding box at: x=0 y=9 z=8 Center of solvent box is: 103.258920, -65.710222, -46.935873 Adding box at: x=0 y=9 z=9 Center of solvent box is: 103.258920, -65.710222, -65.710222 Adding box at: x=0 y=9 z=10 Center of solvent box is: 103.258920, -65.710222, -84.484571 Adding box at: x=0 y=9 z=11 Center of solvent box is: 103.258920, -65.710222, -103.258920 Adding box at: x=0 y=10 z=0 Center of solvent box is: 103.258920, -84.484571, 103.258920 Adding box at: x=0 y=10 z=1 Center of solvent box is: 103.258920, -84.484571, 84.484571 Adding box at: x=0 y=10 z=2 Center of solvent box is: 103.258920, -84.484571, 65.710222 Adding box at: x=0 y=10 z=3 Center of solvent box is: 103.258920, -84.484571, 46.935873 Adding box at: x=0 y=10 z=4 Center of solvent box is: 103.258920, -84.484571, 28.161524 Adding box at: x=0 y=10 z=5 Center of solvent box is: 103.258920, -84.484571, 9.387175 Adding box at: x=0 y=10 z=6 Center of solvent box is: 103.258920, -84.484571, -9.387175 Adding box at: x=0 y=10 z=7 Center of solvent box is: 103.258920, -84.484571, -28.161524 Adding box at: x=0 y=10 z=8 Center of solvent box is: 103.258920, -84.484571, -46.935873 Adding box at: x=0 y=10 z=9 Center of solvent box is: 103.258920, -84.484571, -65.710222 Adding box at: x=0 y=10 z=10 Center of solvent box is: 103.258920, -84.484571, -84.484571 Adding box at: x=0 y=10 z=11 Center of solvent box is: 103.258920, -84.484571, -103.258920 Adding box at: x=0 y=11 z=0 Center of solvent box is: 103.258920, -103.258920, 103.258920 Adding box at: x=0 y=11 z=1 Center of solvent box is: 103.258920, -103.258920, 84.484571 Adding box at: x=0 y=11 z=2 Center of solvent box is: 103.258920, -103.258920, 65.710222 Adding box at: x=0 y=11 z=3 Center of solvent box is: 103.258920, -103.258920, 46.935873 Adding box at: x=0 y=11 z=4 Center of solvent box is: 103.258920, -103.258920, 28.161524 Adding box at: x=0 y=11 z=5 Center of solvent box is: 103.258920, -103.258920, 9.387175 Adding box at: x=0 y=11 z=6 Center of solvent box is: 103.258920, -103.258920, -9.387175 Adding box at: x=0 y=11 z=7 Center of solvent box is: 103.258920, -103.258920, -28.161524 Adding box at: x=0 y=11 z=8 Center of solvent box is: 103.258920, -103.258920, -46.935873 Adding box at: x=0 y=11 z=9 Center of solvent box is: 103.258920, -103.258920, -65.710222 Adding box at: x=0 y=11 z=10 Center of solvent box is: 103.258920, -103.258920, -84.484571 Adding box at: x=0 y=11 z=11 Center of solvent box is: 103.258920, -103.258920, -103.258920 Adding box at: x=1 y=0 z=0 Center of solvent box is: 84.484571, 103.258920, 103.258920 Adding box at: x=1 y=0 z=1 Center of solvent box is: 84.484571, 103.258920, 84.484571 Adding box at: x=1 y=0 z=2 Center of solvent box is: 84.484571, 103.258920, 65.710222 Adding box at: x=1 y=0 z=3 Center of solvent box is: 84.484571, 103.258920, 46.935873 Adding box at: x=1 y=0 z=4 Center of solvent box is: 84.484571, 103.258920, 28.161524 Adding box at: x=1 y=0 z=5 Center of solvent box is: 84.484571, 103.258920, 9.387175 Adding box at: x=1 y=0 z=6 Center of solvent box is: 84.484571, 103.258920, -9.387175 Adding box at: x=1 y=0 z=7 Center of solvent box is: 84.484571, 103.258920, -28.161524 Adding box at: x=1 y=0 z=8 Center of solvent box is: 84.484571, 103.258920, -46.935873 Adding box at: x=1 y=0 z=9 Center of solvent box is: 84.484571, 103.258920, -65.710222 Adding box at: x=1 y=0 z=10 Center of solvent box is: 84.484571, 103.258920, -84.484571 Adding box at: x=1 y=0 z=11 Center of solvent box is: 84.484571, 103.258920, -103.258920 Adding box at: x=1 y=1 z=0 Center of solvent box is: 84.484571, 84.484571, 103.258920 Adding box at: x=1 y=1 z=1 Center of solvent box is: 84.484571, 84.484571, 84.484571 Adding box at: x=1 y=1 z=2 Center of solvent box is: 84.484571, 84.484571, 65.710222 Adding box at: x=1 y=1 z=3 Center of solvent box is: 84.484571, 84.484571, 46.935873 Adding box at: x=1 y=1 z=4 Center of solvent box is: 84.484571, 84.484571, 28.161524 Adding box at: x=1 y=1 z=5 Center of solvent box is: 84.484571, 84.484571, 9.387175 Adding box at: x=1 y=1 z=6 Center of solvent box is: 84.484571, 84.484571, -9.387175 Adding box at: x=1 y=1 z=7 Center of solvent box is: 84.484571, 84.484571, -28.161524 Adding box at: x=1 y=1 z=8 Center of solvent box is: 84.484571, 84.484571, -46.935873 Adding box at: x=1 y=1 z=9 Center of solvent box is: 84.484571, 84.484571, -65.710222 Adding box at: x=1 y=1 z=10 Center of solvent box is: 84.484571, 84.484571, -84.484571 Adding box at: x=1 y=1 z=11 Center of solvent box is: 84.484571, 84.484571, -103.258920 Adding box at: x=1 y=2 z=0 Center of solvent box is: 84.484571, 65.710222, 103.258920 Adding box at: x=1 y=2 z=1 Center of solvent box is: 84.484571, 65.710222, 84.484571 Adding box at: x=1 y=2 z=2 Center of solvent box is: 84.484571, 65.710222, 65.710222 Adding box at: x=1 y=2 z=3 Center of solvent box is: 84.484571, 65.710222, 46.935873 Adding box at: x=1 y=2 z=4 Center of solvent box is: 84.484571, 65.710222, 28.161524 Adding box at: x=1 y=2 z=5 Center of solvent box is: 84.484571, 65.710222, 9.387175 Adding box at: x=1 y=2 z=6 Center of solvent box is: 84.484571, 65.710222, -9.387175 Adding box at: x=1 y=2 z=7 Center of solvent box is: 84.484571, 65.710222, -28.161524 Adding box at: x=1 y=2 z=8 Center of solvent box is: 84.484571, 65.710222, -46.935873 Adding box at: x=1 y=2 z=9 Center of solvent box is: 84.484571, 65.710222, -65.710222 Adding box at: x=1 y=2 z=10 Center of solvent box is: 84.484571, 65.710222, -84.484571 Adding box at: x=1 y=2 z=11 Center of solvent box is: 84.484571, 65.710222, -103.258920 Adding box at: x=1 y=3 z=0 Center of solvent box is: 84.484571, 46.935873, 103.258920 Adding box at: x=1 y=3 z=1 Center of solvent box is: 84.484571, 46.935873, 84.484571 Adding box at: x=1 y=3 z=2 Center of solvent box is: 84.484571, 46.935873, 65.710222 Adding box at: x=1 y=3 z=3 Center of solvent box is: 84.484571, 46.935873, 46.935873 Adding box at: x=1 y=3 z=4 Center of solvent box is: 84.484571, 46.935873, 28.161524 Adding box at: x=1 y=3 z=5 Center of solvent box is: 84.484571, 46.935873, 9.387175 Adding box at: x=1 y=3 z=6 Center of solvent box is: 84.484571, 46.935873, -9.387175 Adding box at: x=1 y=3 z=7 Center of solvent box is: 84.484571, 46.935873, -28.161524 Adding box at: x=1 y=3 z=8 Center of solvent box is: 84.484571, 46.935873, -46.935873 Adding box at: x=1 y=3 z=9 Center of solvent box is: 84.484571, 46.935873, -65.710222 Adding box at: x=1 y=3 z=10 Center of solvent box is: 84.484571, 46.935873, -84.484571 Adding box at: x=1 y=3 z=11 Center of solvent box is: 84.484571, 46.935873, -103.258920 Adding box at: x=1 y=4 z=0 Center of solvent box is: 84.484571, 28.161524, 103.258920 Adding box at: x=1 y=4 z=1 Center of solvent box is: 84.484571, 28.161524, 84.484571 Adding box at: x=1 y=4 z=2 Center of solvent box is: 84.484571, 28.161524, 65.710222 Adding box at: x=1 y=4 z=3 Center of solvent box is: 84.484571, 28.161524, 46.935873 Adding box at: x=1 y=4 z=4 Center of solvent box is: 84.484571, 28.161524, 28.161524 Adding box at: x=1 y=4 z=5 Center of solvent box is: 84.484571, 28.161524, 9.387175 Adding box at: x=1 y=4 z=6 Center of solvent box is: 84.484571, 28.161524, -9.387175 Adding box at: x=1 y=4 z=7 Center of solvent box is: 84.484571, 28.161524, -28.161524 Adding box at: x=1 y=4 z=8 Center of solvent box is: 84.484571, 28.161524, -46.935873 Adding box at: x=1 y=4 z=9 Center of solvent box is: 84.484571, 28.161524, -65.710222 Adding box at: x=1 y=4 z=10 Center of solvent box is: 84.484571, 28.161524, -84.484571 Adding box at: x=1 y=4 z=11 Center of solvent box is: 84.484571, 28.161524, -103.258920 Adding box at: x=1 y=5 z=0 Center of solvent box is: 84.484571, 9.387175, 103.258920 Adding box at: x=1 y=5 z=1 Center of solvent box is: 84.484571, 9.387175, 84.484571 Adding box at: x=1 y=5 z=2 Center of solvent box is: 84.484571, 9.387175, 65.710222 Adding box at: x=1 y=5 z=3 Center of solvent box is: 84.484571, 9.387175, 46.935873 Adding box at: x=1 y=5 z=4 Center of solvent box is: 84.484571, 9.387175, 28.161524 Adding box at: x=1 y=5 z=5 Center of solvent box is: 84.484571, 9.387175, 9.387175 Adding box at: x=1 y=5 z=6 Center of solvent box is: 84.484571, 9.387175, -9.387175 Adding box at: x=1 y=5 z=7 Center of solvent box is: 84.484571, 9.387175, -28.161524 Adding box at: x=1 y=5 z=8 Center of solvent box is: 84.484571, 9.387175, -46.935873 Adding box at: x=1 y=5 z=9 Center of solvent box is: 84.484571, 9.387175, -65.710222 Adding box at: x=1 y=5 z=10 Center of solvent box is: 84.484571, 9.387175, -84.484571 Adding box at: x=1 y=5 z=11 Center of solvent box is: 84.484571, 9.387175, -103.258920 Adding box at: x=1 y=6 z=0 Center of solvent box is: 84.484571, -9.387175, 103.258920 Adding box at: x=1 y=6 z=1 Center of solvent box is: 84.484571, -9.387175, 84.484571 Adding box at: x=1 y=6 z=2 Center of solvent box is: 84.484571, -9.387175, 65.710222 Adding box at: x=1 y=6 z=3 Center of solvent box is: 84.484571, -9.387175, 46.935873 Adding box at: x=1 y=6 z=4 Center of solvent box is: 84.484571, -9.387175, 28.161524 Adding box at: x=1 y=6 z=5 Center of solvent box is: 84.484571, -9.387175, 9.387175 Adding box at: x=1 y=6 z=6 Center of solvent box is: 84.484571, -9.387175, -9.387175 Adding box at: x=1 y=6 z=7 Center of solvent box is: 84.484571, -9.387175, -28.161524 Adding box at: x=1 y=6 z=8 Center of solvent box is: 84.484571, -9.387175, -46.935873 Adding box at: x=1 y=6 z=9 Center of solvent box is: 84.484571, -9.387175, -65.710222 Adding box at: x=1 y=6 z=10 Center of solvent box is: 84.484571, -9.387175, -84.484571 Adding box at: x=1 y=6 z=11 Center of solvent box is: 84.484571, -9.387175, -103.258920 Adding box at: x=1 y=7 z=0 Center of solvent box is: 84.484571, -28.161524, 103.258920 Adding box at: x=1 y=7 z=1 Center of solvent box is: 84.484571, -28.161524, 84.484571 Adding box at: x=1 y=7 z=2 Center of solvent box is: 84.484571, -28.161524, 65.710222 Adding box at: x=1 y=7 z=3 Center of solvent box is: 84.484571, -28.161524, 46.935873 Adding box at: x=1 y=7 z=4 Center of solvent box is: 84.484571, -28.161524, 28.161524 Adding box at: x=1 y=7 z=5 Center of solvent box is: 84.484571, -28.161524, 9.387175 Adding box at: x=1 y=7 z=6 Center of solvent box is: 84.484571, -28.161524, -9.387175 Adding box at: x=1 y=7 z=7 Center of solvent box is: 84.484571, -28.161524, -28.161524 Adding box at: x=1 y=7 z=8 Center of solvent box is: 84.484571, -28.161524, -46.935873 Adding box at: x=1 y=7 z=9 Center of solvent box is: 84.484571, -28.161524, -65.710222 Adding box at: x=1 y=7 z=10 Center of solvent box is: 84.484571, -28.161524, -84.484571 Adding box at: x=1 y=7 z=11 Center of solvent box is: 84.484571, -28.161524, -103.258920 Adding box at: x=1 y=8 z=0 Center of solvent box is: 84.484571, -46.935873, 103.258920 Adding box at: x=1 y=8 z=1 Center of solvent box is: 84.484571, -46.935873, 84.484571 Adding box at: x=1 y=8 z=2 Center of solvent box is: 84.484571, -46.935873, 65.710222 Adding box at: x=1 y=8 z=3 Center of solvent box is: 84.484571, -46.935873, 46.935873 Adding box at: x=1 y=8 z=4 Center of solvent box is: 84.484571, -46.935873, 28.161524 Adding box at: x=1 y=8 z=5 Center of solvent box is: 84.484571, -46.935873, 9.387175 Adding box at: x=1 y=8 z=6 Center of solvent box is: 84.484571, -46.935873, -9.387175 Adding box at: x=1 y=8 z=7 Center of solvent box is: 84.484571, -46.935873, -28.161524 Adding box at: x=1 y=8 z=8 Center of solvent box is: 84.484571, -46.935873, -46.935873 Adding box at: x=1 y=8 z=9 Center of solvent box is: 84.484571, -46.935873, -65.710222 Adding box at: x=1 y=8 z=10 Center of solvent box is: 84.484571, -46.935873, -84.484571 Adding box at: x=1 y=8 z=11 Center of solvent box is: 84.484571, -46.935873, -103.258920 Adding box at: x=1 y=9 z=0 Center of solvent box is: 84.484571, -65.710222, 103.258920 Adding box at: x=1 y=9 z=1 Center of solvent box is: 84.484571, -65.710222, 84.484571 Adding box at: x=1 y=9 z=2 Center of solvent box is: 84.484571, -65.710222, 65.710222 Adding box at: x=1 y=9 z=3 Center of solvent box is: 84.484571, -65.710222, 46.935873 Adding box at: x=1 y=9 z=4 Center of solvent box is: 84.484571, -65.710222, 28.161524 Adding box at: x=1 y=9 z=5 Center of solvent box is: 84.484571, -65.710222, 9.387175 Adding box at: x=1 y=9 z=6 Center of solvent box is: 84.484571, -65.710222, -9.387175 Adding box at: x=1 y=9 z=7 Center of solvent box is: 84.484571, -65.710222, -28.161524 Adding box at: x=1 y=9 z=8 Center of solvent box is: 84.484571, -65.710222, -46.935873 Adding box at: x=1 y=9 z=9 Center of solvent box is: 84.484571, -65.710222, -65.710222 Adding box at: x=1 y=9 z=10 Center of solvent box is: 84.484571, -65.710222, -84.484571 Adding box at: x=1 y=9 z=11 Center of solvent box is: 84.484571, -65.710222, -103.258920 Adding box at: x=1 y=10 z=0 Center of solvent box is: 84.484571, -84.484571, 103.258920 Adding box at: x=1 y=10 z=1 Center of solvent box is: 84.484571, -84.484571, 84.484571 Adding box at: x=1 y=10 z=2 Center of solvent box is: 84.484571, -84.484571, 65.710222 Adding box at: x=1 y=10 z=3 Center of solvent box is: 84.484571, -84.484571, 46.935873 Adding box at: x=1 y=10 z=4 Center of solvent box is: 84.484571, -84.484571, 28.161524 Adding box at: x=1 y=10 z=5 Center of solvent box is: 84.484571, -84.484571, 9.387175 Adding box at: x=1 y=10 z=6 Center of solvent box is: 84.484571, -84.484571, -9.387175 Adding box at: x=1 y=10 z=7 Center of solvent box is: 84.484571, -84.484571, -28.161524 Adding box at: x=1 y=10 z=8 Center of solvent box is: 84.484571, -84.484571, -46.935873 Adding box at: x=1 y=10 z=9 Center of solvent box is: 84.484571, -84.484571, -65.710222 Adding box at: x=1 y=10 z=10 Center of solvent box is: 84.484571, -84.484571, -84.484571 Adding box at: x=1 y=10 z=11 Center of solvent box is: 84.484571, -84.484571, -103.258920 Adding box at: x=1 y=11 z=0 Center of solvent box is: 84.484571, -103.258920, 103.258920 Adding box at: x=1 y=11 z=1 Center of solvent box is: 84.484571, -103.258920, 84.484571 Adding box at: x=1 y=11 z=2 Center of solvent box is: 84.484571, -103.258920, 65.710222 Adding box at: x=1 y=11 z=3 Center of solvent box is: 84.484571, -103.258920, 46.935873 Adding box at: x=1 y=11 z=4 Center of solvent box is: 84.484571, -103.258920, 28.161524 Adding box at: x=1 y=11 z=5 Center of solvent box is: 84.484571, -103.258920, 9.387175 Adding box at: x=1 y=11 z=6 Center of solvent box is: 84.484571, -103.258920, -9.387175 Adding box at: x=1 y=11 z=7 Center of solvent box is: 84.484571, -103.258920, -28.161524 Adding box at: x=1 y=11 z=8 Center of solvent box is: 84.484571, -103.258920, -46.935873 Adding box at: x=1 y=11 z=9 Center of solvent box is: 84.484571, -103.258920, -65.710222 Adding box at: x=1 y=11 z=10 Center of solvent box is: 84.484571, -103.258920, -84.484571 Adding box at: x=1 y=11 z=11 Center of solvent box is: 84.484571, -103.258920, -103.258920 Adding box at: x=2 y=0 z=0 Center of solvent box is: 65.710222, 103.258920, 103.258920 Adding box at: x=2 y=0 z=1 Center of solvent box is: 65.710222, 103.258920, 84.484571 Adding box at: x=2 y=0 z=2 Center of solvent box is: 65.710222, 103.258920, 65.710222 Adding box at: x=2 y=0 z=3 Center of solvent box is: 65.710222, 103.258920, 46.935873 Adding box at: x=2 y=0 z=4 Center of solvent box is: 65.710222, 103.258920, 28.161524 Adding box at: x=2 y=0 z=5 Center of solvent box is: 65.710222, 103.258920, 9.387175 Adding box at: x=2 y=0 z=6 Center of solvent box is: 65.710222, 103.258920, -9.387175 Adding box at: x=2 y=0 z=7 Center of solvent box is: 65.710222, 103.258920, -28.161524 Adding box at: x=2 y=0 z=8 Center of solvent box is: 65.710222, 103.258920, -46.935873 Adding box at: x=2 y=0 z=9 Center of solvent box is: 65.710222, 103.258920, -65.710222 Adding box at: x=2 y=0 z=10 Center of solvent box is: 65.710222, 103.258920, -84.484571 Adding box at: x=2 y=0 z=11 Center of solvent box is: 65.710222, 103.258920, -103.258920 Adding box at: x=2 y=1 z=0 Center of solvent box is: 65.710222, 84.484571, 103.258920 Adding box at: x=2 y=1 z=1 Center of solvent box is: 65.710222, 84.484571, 84.484571 Adding box at: x=2 y=1 z=2 Center of solvent box is: 65.710222, 84.484571, 65.710222 Adding box at: x=2 y=1 z=3 Center of solvent box is: 65.710222, 84.484571, 46.935873 Adding box at: x=2 y=1 z=4 Center of solvent box is: 65.710222, 84.484571, 28.161524 Adding box at: x=2 y=1 z=5 Center of solvent box is: 65.710222, 84.484571, 9.387175 Adding box at: x=2 y=1 z=6 Center of solvent box is: 65.710222, 84.484571, -9.387175 Adding box at: x=2 y=1 z=7 Center of solvent box is: 65.710222, 84.484571, -28.161524 Adding box at: x=2 y=1 z=8 Center of solvent box is: 65.710222, 84.484571, -46.935873 Adding box at: x=2 y=1 z=9 Center of solvent box is: 65.710222, 84.484571, -65.710222 Adding box at: x=2 y=1 z=10 Center of solvent box is: 65.710222, 84.484571, -84.484571 Adding box at: x=2 y=1 z=11 Center of solvent box is: 65.710222, 84.484571, -103.258920 Adding box at: x=2 y=2 z=0 Center of solvent box is: 65.710222, 65.710222, 103.258920 Adding box at: x=2 y=2 z=1 Center of solvent box is: 65.710222, 65.710222, 84.484571 Adding box at: x=2 y=2 z=2 Center of solvent box is: 65.710222, 65.710222, 65.710222 Adding box at: x=2 y=2 z=3 Center of solvent box is: 65.710222, 65.710222, 46.935873 Adding box at: x=2 y=2 z=4 Center of solvent box is: 65.710222, 65.710222, 28.161524 Adding box at: x=2 y=2 z=5 Center of solvent box is: 65.710222, 65.710222, 9.387175 Adding box at: x=2 y=2 z=6 Center of solvent box is: 65.710222, 65.710222, -9.387175 Adding box at: x=2 y=2 z=7 Center of solvent box is: 65.710222, 65.710222, -28.161524 Adding box at: x=2 y=2 z=8 Center of solvent box is: 65.710222, 65.710222, -46.935873 Adding box at: x=2 y=2 z=9 Center of solvent box is: 65.710222, 65.710222, -65.710222 Adding box at: x=2 y=2 z=10 Center of solvent box is: 65.710222, 65.710222, -84.484571 Adding box at: x=2 y=2 z=11 Center of solvent box is: 65.710222, 65.710222, -103.258920 Adding box at: x=2 y=3 z=0 Center of solvent box is: 65.710222, 46.935873, 103.258920 Adding box at: x=2 y=3 z=1 Center of solvent box is: 65.710222, 46.935873, 84.484571 Adding box at: x=2 y=3 z=2 Center of solvent box is: 65.710222, 46.935873, 65.710222 Adding box at: x=2 y=3 z=3 Center of solvent box is: 65.710222, 46.935873, 46.935873 Adding box at: x=2 y=3 z=4 Center of solvent box is: 65.710222, 46.935873, 28.161524 Adding box at: x=2 y=3 z=5 Center of solvent box is: 65.710222, 46.935873, 9.387175 Adding box at: x=2 y=3 z=6 Center of solvent box is: 65.710222, 46.935873, -9.387175 Adding box at: x=2 y=3 z=7 Center of solvent box is: 65.710222, 46.935873, -28.161524 Adding box at: x=2 y=3 z=8 Center of solvent box is: 65.710222, 46.935873, -46.935873 Adding box at: x=2 y=3 z=9 Center of solvent box is: 65.710222, 46.935873, -65.710222 Adding box at: x=2 y=3 z=10 Center of solvent box is: 65.710222, 46.935873, -84.484571 Adding box at: x=2 y=3 z=11 Center of solvent box is: 65.710222, 46.935873, -103.258920 Adding box at: x=2 y=4 z=0 Center of solvent box is: 65.710222, 28.161524, 103.258920 Adding box at: x=2 y=4 z=1 Center of solvent box is: 65.710222, 28.161524, 84.484571 Adding box at: x=2 y=4 z=2 Center of solvent box is: 65.710222, 28.161524, 65.710222 Adding box at: x=2 y=4 z=3 Center of solvent box is: 65.710222, 28.161524, 46.935873 Adding box at: x=2 y=4 z=4 Center of solvent box is: 65.710222, 28.161524, 28.161524 Adding box at: x=2 y=4 z=5 Center of solvent box is: 65.710222, 28.161524, 9.387175 Adding box at: x=2 y=4 z=6 Center of solvent box is: 65.710222, 28.161524, -9.387175 Adding box at: x=2 y=4 z=7 Center of solvent box is: 65.710222, 28.161524, -28.161524 Adding box at: x=2 y=4 z=8 Center of solvent box is: 65.710222, 28.161524, -46.935873 Adding box at: x=2 y=4 z=9 Center of solvent box is: 65.710222, 28.161524, -65.710222 Adding box at: x=2 y=4 z=10 Center of solvent box is: 65.710222, 28.161524, -84.484571 Adding box at: x=2 y=4 z=11 Center of solvent box is: 65.710222, 28.161524, -103.258920 Adding box at: x=2 y=5 z=0 Center of solvent box is: 65.710222, 9.387175, 103.258920 Adding box at: x=2 y=5 z=1 Center of solvent box is: 65.710222, 9.387175, 84.484571 Adding box at: x=2 y=5 z=2 Center of solvent box is: 65.710222, 9.387175, 65.710222 Adding box at: x=2 y=5 z=3 Center of solvent box is: 65.710222, 9.387175, 46.935873 Adding box at: x=2 y=5 z=4 Center of solvent box is: 65.710222, 9.387175, 28.161524 Adding box at: x=2 y=5 z=5 Center of solvent box is: 65.710222, 9.387175, 9.387175 Adding box at: x=2 y=5 z=6 Center of solvent box is: 65.710222, 9.387175, -9.387175 Adding box at: x=2 y=5 z=7 Center of solvent box is: 65.710222, 9.387175, -28.161524 Adding box at: x=2 y=5 z=8 Center of solvent box is: 65.710222, 9.387175, -46.935873 Adding box at: x=2 y=5 z=9 Center of solvent box is: 65.710222, 9.387175, -65.710222 Adding box at: x=2 y=5 z=10 Center of solvent box is: 65.710222, 9.387175, -84.484571 Adding box at: x=2 y=5 z=11 Center of solvent box is: 65.710222, 9.387175, -103.258920 Adding box at: x=2 y=6 z=0 Center of solvent box is: 65.710222, -9.387175, 103.258920 Adding box at: x=2 y=6 z=1 Center of solvent box is: 65.710222, -9.387175, 84.484571 Adding box at: x=2 y=6 z=2 Center of solvent box is: 65.710222, -9.387175, 65.710222 Adding box at: x=2 y=6 z=3 Center of solvent box is: 65.710222, -9.387175, 46.935873 Adding box at: x=2 y=6 z=4 Center of solvent box is: 65.710222, -9.387175, 28.161524 Adding box at: x=2 y=6 z=5 Center of solvent box is: 65.710222, -9.387175, 9.387175 Adding box at: x=2 y=6 z=6 Center of solvent box is: 65.710222, -9.387175, -9.387175 Adding box at: x=2 y=6 z=7 Center of solvent box is: 65.710222, -9.387175, -28.161524 Adding box at: x=2 y=6 z=8 Center of solvent box is: 65.710222, -9.387175, -46.935873 Adding box at: x=2 y=6 z=9 Center of solvent box is: 65.710222, -9.387175, -65.710222 Adding box at: x=2 y=6 z=10 Center of solvent box is: 65.710222, -9.387175, -84.484571 Adding box at: x=2 y=6 z=11 Center of solvent box is: 65.710222, -9.387175, -103.258920 Adding box at: x=2 y=7 z=0 Center of solvent box is: 65.710222, -28.161524, 103.258920 Adding box at: x=2 y=7 z=1 Center of solvent box is: 65.710222, -28.161524, 84.484571 Adding box at: x=2 y=7 z=2 Center of solvent box is: 65.710222, -28.161524, 65.710222 Adding box at: x=2 y=7 z=3 Center of solvent box is: 65.710222, -28.161524, 46.935873 Adding box at: x=2 y=7 z=4 Center of solvent box is: 65.710222, -28.161524, 28.161524 Adding box at: x=2 y=7 z=5 Center of solvent box is: 65.710222, -28.161524, 9.387175 Adding box at: x=2 y=7 z=6 Center of solvent box is: 65.710222, -28.161524, -9.387175 Adding box at: x=2 y=7 z=7 Center of solvent box is: 65.710222, -28.161524, -28.161524 Adding box at: x=2 y=7 z=8 Center of solvent box is: 65.710222, -28.161524, -46.935873 Adding box at: x=2 y=7 z=9 Center of solvent box is: 65.710222, -28.161524, -65.710222 Adding box at: x=2 y=7 z=10 Center of solvent box is: 65.710222, -28.161524, -84.484571 Adding box at: x=2 y=7 z=11 Center of solvent box is: 65.710222, -28.161524, -103.258920 Adding box at: x=2 y=8 z=0 Center of solvent box is: 65.710222, -46.935873, 103.258920 Adding box at: x=2 y=8 z=1 Center of solvent box is: 65.710222, -46.935873, 84.484571 Adding box at: x=2 y=8 z=2 Center of solvent box is: 65.710222, -46.935873, 65.710222 Adding box at: x=2 y=8 z=3 Center of solvent box is: 65.710222, -46.935873, 46.935873 Adding box at: x=2 y=8 z=4 Center of solvent box is: 65.710222, -46.935873, 28.161524 Adding box at: x=2 y=8 z=5 Center of solvent box is: 65.710222, -46.935873, 9.387175 Adding box at: x=2 y=8 z=6 Center of solvent box is: 65.710222, -46.935873, -9.387175 Adding box at: x=2 y=8 z=7 Center of solvent box is: 65.710222, -46.935873, -28.161524 Adding box at: x=2 y=8 z=8 Center of solvent box is: 65.710222, -46.935873, -46.935873 Adding box at: x=2 y=8 z=9 Center of solvent box is: 65.710222, -46.935873, -65.710222 Adding box at: x=2 y=8 z=10 Center of solvent box is: 65.710222, -46.935873, -84.484571 Adding box at: x=2 y=8 z=11 Center of solvent box is: 65.710222, -46.935873, -103.258920 Adding box at: x=2 y=9 z=0 Center of solvent box is: 65.710222, -65.710222, 103.258920 Adding box at: x=2 y=9 z=1 Center of solvent box is: 65.710222, -65.710222, 84.484571 Adding box at: x=2 y=9 z=2 Center of solvent box is: 65.710222, -65.710222, 65.710222 Adding box at: x=2 y=9 z=3 Center of solvent box is: 65.710222, -65.710222, 46.935873 Adding box at: x=2 y=9 z=4 Center of solvent box is: 65.710222, -65.710222, 28.161524 Adding box at: x=2 y=9 z=5 Center of solvent box is: 65.710222, -65.710222, 9.387175 Adding box at: x=2 y=9 z=6 Center of solvent box is: 65.710222, -65.710222, -9.387175 Adding box at: x=2 y=9 z=7 Center of solvent box is: 65.710222, -65.710222, -28.161524 Adding box at: x=2 y=9 z=8 Center of solvent box is: 65.710222, -65.710222, -46.935873 Adding box at: x=2 y=9 z=9 Center of solvent box is: 65.710222, -65.710222, -65.710222 Adding box at: x=2 y=9 z=10 Center of solvent box is: 65.710222, -65.710222, -84.484571 Adding box at: x=2 y=9 z=11 Center of solvent box is: 65.710222, -65.710222, -103.258920 Adding box at: x=2 y=10 z=0 Center of solvent box is: 65.710222, -84.484571, 103.258920 Adding box at: x=2 y=10 z=1 Center of solvent box is: 65.710222, -84.484571, 84.484571 Adding box at: x=2 y=10 z=2 Center of solvent box is: 65.710222, -84.484571, 65.710222 Adding box at: x=2 y=10 z=3 Center of solvent box is: 65.710222, -84.484571, 46.935873 Adding box at: x=2 y=10 z=4 Center of solvent box is: 65.710222, -84.484571, 28.161524 Adding box at: x=2 y=10 z=5 Center of solvent box is: 65.710222, -84.484571, 9.387175 Adding box at: x=2 y=10 z=6 Center of solvent box is: 65.710222, -84.484571, -9.387175 Adding box at: x=2 y=10 z=7 Center of solvent box is: 65.710222, -84.484571, -28.161524 Adding box at: x=2 y=10 z=8 Center of solvent box is: 65.710222, -84.484571, -46.935873 Adding box at: x=2 y=10 z=9 Center of solvent box is: 65.710222, -84.484571, -65.710222 Adding box at: x=2 y=10 z=10 Center of solvent box is: 65.710222, -84.484571, -84.484571 Adding box at: x=2 y=10 z=11 Center of solvent box is: 65.710222, -84.484571, -103.258920 Adding box at: x=2 y=11 z=0 Center of solvent box is: 65.710222, -103.258920, 103.258920 Adding box at: x=2 y=11 z=1 Center of solvent box is: 65.710222, -103.258920, 84.484571 Adding box at: x=2 y=11 z=2 Center of solvent box is: 65.710222, -103.258920, 65.710222 Adding box at: x=2 y=11 z=3 Center of solvent box is: 65.710222, -103.258920, 46.935873 Adding box at: x=2 y=11 z=4 Center of solvent box is: 65.710222, -103.258920, 28.161524 Adding box at: x=2 y=11 z=5 Center of solvent box is: 65.710222, -103.258920, 9.387175 Adding box at: x=2 y=11 z=6 Center of solvent box is: 65.710222, -103.258920, -9.387175 Adding box at: x=2 y=11 z=7 Center of solvent box is: 65.710222, -103.258920, -28.161524 Adding box at: x=2 y=11 z=8 Center of solvent box is: 65.710222, -103.258920, -46.935873 Adding box at: x=2 y=11 z=9 Center of solvent box is: 65.710222, -103.258920, -65.710222 Adding box at: x=2 y=11 z=10 Center of solvent box is: 65.710222, -103.258920, -84.484571 Adding box at: x=2 y=11 z=11 Center of solvent box is: 65.710222, -103.258920, -103.258920 Adding box at: x=3 y=0 z=0 Center of solvent box is: 46.935873, 103.258920, 103.258920 Adding box at: x=3 y=0 z=1 Center of solvent box is: 46.935873, 103.258920, 84.484571 Adding box at: x=3 y=0 z=2 Center of solvent box is: 46.935873, 103.258920, 65.710222 Adding box at: x=3 y=0 z=3 Center of solvent box is: 46.935873, 103.258920, 46.935873 Adding box at: x=3 y=0 z=4 Center of solvent box is: 46.935873, 103.258920, 28.161524 Adding box at: x=3 y=0 z=5 Center of solvent box is: 46.935873, 103.258920, 9.387175 Adding box at: x=3 y=0 z=6 Center of solvent box is: 46.935873, 103.258920, -9.387175 Adding box at: x=3 y=0 z=7 Center of solvent box is: 46.935873, 103.258920, -28.161524 Adding box at: x=3 y=0 z=8 Center of solvent box is: 46.935873, 103.258920, -46.935873 Adding box at: x=3 y=0 z=9 Center of solvent box is: 46.935873, 103.258920, -65.710222 Adding box at: x=3 y=0 z=10 Center of solvent box is: 46.935873, 103.258920, -84.484571 Adding box at: x=3 y=0 z=11 Center of solvent box is: 46.935873, 103.258920, -103.258920 Adding box at: x=3 y=1 z=0 Center of solvent box is: 46.935873, 84.484571, 103.258920 Adding box at: x=3 y=1 z=1 Center of solvent box is: 46.935873, 84.484571, 84.484571 Adding box at: x=3 y=1 z=2 Center of solvent box is: 46.935873, 84.484571, 65.710222 Adding box at: x=3 y=1 z=3 Center of solvent box is: 46.935873, 84.484571, 46.935873 Adding box at: x=3 y=1 z=4 Center of solvent box is: 46.935873, 84.484571, 28.161524 Adding box at: x=3 y=1 z=5 Center of solvent box is: 46.935873, 84.484571, 9.387175 Adding box at: x=3 y=1 z=6 Center of solvent box is: 46.935873, 84.484571, -9.387175 Adding box at: x=3 y=1 z=7 Center of solvent box is: 46.935873, 84.484571, -28.161524 Adding box at: x=3 y=1 z=8 Center of solvent box is: 46.935873, 84.484571, -46.935873 Adding box at: x=3 y=1 z=9 Center of solvent box is: 46.935873, 84.484571, -65.710222 Adding box at: x=3 y=1 z=10 Center of solvent box is: 46.935873, 84.484571, -84.484571 Adding box at: x=3 y=1 z=11 Center of solvent box is: 46.935873, 84.484571, -103.258920 Adding box at: x=3 y=2 z=0 Center of solvent box is: 46.935873, 65.710222, 103.258920 Adding box at: x=3 y=2 z=1 Center of solvent box is: 46.935873, 65.710222, 84.484571 Adding box at: x=3 y=2 z=2 Center of solvent box is: 46.935873, 65.710222, 65.710222 Adding box at: x=3 y=2 z=3 Center of solvent box is: 46.935873, 65.710222, 46.935873 Adding box at: x=3 y=2 z=4 Center of solvent box is: 46.935873, 65.710222, 28.161524 Adding box at: x=3 y=2 z=5 Center of solvent box is: 46.935873, 65.710222, 9.387175 Adding box at: x=3 y=2 z=6 Center of solvent box is: 46.935873, 65.710222, -9.387175 Adding box at: x=3 y=2 z=7 Center of solvent box is: 46.935873, 65.710222, -28.161524 Adding box at: x=3 y=2 z=8 Center of solvent box is: 46.935873, 65.710222, -46.935873 Adding box at: x=3 y=2 z=9 Center of solvent box is: 46.935873, 65.710222, -65.710222 Adding box at: x=3 y=2 z=10 Center of solvent box is: 46.935873, 65.710222, -84.484571 Adding box at: x=3 y=2 z=11 Center of solvent box is: 46.935873, 65.710222, -103.258920 Adding box at: x=3 y=3 z=0 Center of solvent box is: 46.935873, 46.935873, 103.258920 Adding box at: x=3 y=3 z=1 Center of solvent box is: 46.935873, 46.935873, 84.484571 Adding box at: x=3 y=3 z=2 Center of solvent box is: 46.935873, 46.935873, 65.710222 Adding box at: x=3 y=3 z=3 Center of solvent box is: 46.935873, 46.935873, 46.935873 Adding box at: x=3 y=3 z=4 Center of solvent box is: 46.935873, 46.935873, 28.161524 Adding box at: x=3 y=3 z=5 Center of solvent box is: 46.935873, 46.935873, 9.387175 Adding box at: x=3 y=3 z=6 Center of solvent box is: 46.935873, 46.935873, -9.387175 Adding box at: x=3 y=3 z=7 Center of solvent box is: 46.935873, 46.935873, -28.161524 Adding box at: x=3 y=3 z=8 Center of solvent box is: 46.935873, 46.935873, -46.935873 Adding box at: x=3 y=3 z=9 Center of solvent box is: 46.935873, 46.935873, -65.710222 Adding box at: x=3 y=3 z=10 Center of solvent box is: 46.935873, 46.935873, -84.484571 Adding box at: x=3 y=3 z=11 Center of solvent box is: 46.935873, 46.935873, -103.258920 Adding box at: x=3 y=4 z=0 Center of solvent box is: 46.935873, 28.161524, 103.258920 Adding box at: x=3 y=4 z=1 Center of solvent box is: 46.935873, 28.161524, 84.484571 Adding box at: x=3 y=4 z=2 Center of solvent box is: 46.935873, 28.161524, 65.710222 Adding box at: x=3 y=4 z=3 Center of solvent box is: 46.935873, 28.161524, 46.935873 Adding box at: x=3 y=4 z=4 Center of solvent box is: 46.935873, 28.161524, 28.161524 Adding box at: x=3 y=4 z=5 Center of solvent box is: 46.935873, 28.161524, 9.387175 Adding box at: x=3 y=4 z=6 Center of solvent box is: 46.935873, 28.161524, -9.387175 Adding box at: x=3 y=4 z=7 Center of solvent box is: 46.935873, 28.161524, -28.161524 Adding box at: x=3 y=4 z=8 Center of solvent box is: 46.935873, 28.161524, -46.935873 Adding box at: x=3 y=4 z=9 Center of solvent box is: 46.935873, 28.161524, -65.710222 Adding box at: x=3 y=4 z=10 Center of solvent box is: 46.935873, 28.161524, -84.484571 Adding box at: x=3 y=4 z=11 Center of solvent box is: 46.935873, 28.161524, -103.258920 Adding box at: x=3 y=5 z=0 Center of solvent box is: 46.935873, 9.387175, 103.258920 Adding box at: x=3 y=5 z=1 Center of solvent box is: 46.935873, 9.387175, 84.484571 Adding box at: x=3 y=5 z=2 Center of solvent box is: 46.935873, 9.387175, 65.710222 Adding box at: x=3 y=5 z=3 Center of solvent box is: 46.935873, 9.387175, 46.935873 Adding box at: x=3 y=5 z=4 Center of solvent box is: 46.935873, 9.387175, 28.161524 Adding box at: x=3 y=5 z=5 Center of solvent box is: 46.935873, 9.387175, 9.387175 Adding box at: x=3 y=5 z=6 Center of solvent box is: 46.935873, 9.387175, -9.387175 Adding box at: x=3 y=5 z=7 Center of solvent box is: 46.935873, 9.387175, -28.161524 Adding box at: x=3 y=5 z=8 Center of solvent box is: 46.935873, 9.387175, -46.935873 Adding box at: x=3 y=5 z=9 Center of solvent box is: 46.935873, 9.387175, -65.710222 Adding box at: x=3 y=5 z=10 Center of solvent box is: 46.935873, 9.387175, -84.484571 Adding box at: x=3 y=5 z=11 Center of solvent box is: 46.935873, 9.387175, -103.258920 Adding box at: x=3 y=6 z=0 Center of solvent box is: 46.935873, -9.387175, 103.258920 Adding box at: x=3 y=6 z=1 Center of solvent box is: 46.935873, -9.387175, 84.484571 Adding box at: x=3 y=6 z=2 Center of solvent box is: 46.935873, -9.387175, 65.710222 Adding box at: x=3 y=6 z=3 Center of solvent box is: 46.935873, -9.387175, 46.935873 Adding box at: x=3 y=6 z=4 Center of solvent box is: 46.935873, -9.387175, 28.161524 Adding box at: x=3 y=6 z=5 Center of solvent box is: 46.935873, -9.387175, 9.387175 Adding box at: x=3 y=6 z=6 Center of solvent box is: 46.935873, -9.387175, -9.387175 Adding box at: x=3 y=6 z=7 Center of solvent box is: 46.935873, -9.387175, -28.161524 Adding box at: x=3 y=6 z=8 Center of solvent box is: 46.935873, -9.387175, -46.935873 Adding box at: x=3 y=6 z=9 Center of solvent box is: 46.935873, -9.387175, -65.710222 Adding box at: x=3 y=6 z=10 Center of solvent box is: 46.935873, -9.387175, -84.484571 Adding box at: x=3 y=6 z=11 Center of solvent box is: 46.935873, -9.387175, -103.258920 Adding box at: x=3 y=7 z=0 Center of solvent box is: 46.935873, -28.161524, 103.258920 Adding box at: x=3 y=7 z=1 Center of solvent box is: 46.935873, -28.161524, 84.484571 Adding box at: x=3 y=7 z=2 Center of solvent box is: 46.935873, -28.161524, 65.710222 Adding box at: x=3 y=7 z=3 Center of solvent box is: 46.935873, -28.161524, 46.935873 Adding box at: x=3 y=7 z=4 Center of solvent box is: 46.935873, -28.161524, 28.161524 Adding box at: x=3 y=7 z=5 Center of solvent box is: 46.935873, -28.161524, 9.387175 Adding box at: x=3 y=7 z=6 Center of solvent box is: 46.935873, -28.161524, -9.387175 Adding box at: x=3 y=7 z=7 Center of solvent box is: 46.935873, -28.161524, -28.161524 Adding box at: x=3 y=7 z=8 Center of solvent box is: 46.935873, -28.161524, -46.935873 Adding box at: x=3 y=7 z=9 Center of solvent box is: 46.935873, -28.161524, -65.710222 Adding box at: x=3 y=7 z=10 Center of solvent box is: 46.935873, -28.161524, -84.484571 Adding box at: x=3 y=7 z=11 Center of solvent box is: 46.935873, -28.161524, -103.258920 Adding box at: x=3 y=8 z=0 Center of solvent box is: 46.935873, -46.935873, 103.258920 Adding box at: x=3 y=8 z=1 Center of solvent box is: 46.935873, -46.935873, 84.484571 Adding box at: x=3 y=8 z=2 Center of solvent box is: 46.935873, -46.935873, 65.710222 Adding box at: x=3 y=8 z=3 Center of solvent box is: 46.935873, -46.935873, 46.935873 Adding box at: x=3 y=8 z=4 Center of solvent box is: 46.935873, -46.935873, 28.161524 Adding box at: x=3 y=8 z=5 Center of solvent box is: 46.935873, -46.935873, 9.387175 Adding box at: x=3 y=8 z=6 Center of solvent box is: 46.935873, -46.935873, -9.387175 Adding box at: x=3 y=8 z=7 Center of solvent box is: 46.935873, -46.935873, -28.161524 Adding box at: x=3 y=8 z=8 Center of solvent box is: 46.935873, -46.935873, -46.935873 Adding box at: x=3 y=8 z=9 Center of solvent box is: 46.935873, -46.935873, -65.710222 Adding box at: x=3 y=8 z=10 Center of solvent box is: 46.935873, -46.935873, -84.484571 Adding box at: x=3 y=8 z=11 Center of solvent box is: 46.935873, -46.935873, -103.258920 Adding box at: x=3 y=9 z=0 Center of solvent box is: 46.935873, -65.710222, 103.258920 Adding box at: x=3 y=9 z=1 Center of solvent box is: 46.935873, -65.710222, 84.484571 Adding box at: x=3 y=9 z=2 Center of solvent box is: 46.935873, -65.710222, 65.710222 Adding box at: x=3 y=9 z=3 Center of solvent box is: 46.935873, -65.710222, 46.935873 Adding box at: x=3 y=9 z=4 Center of solvent box is: 46.935873, -65.710222, 28.161524 Adding box at: x=3 y=9 z=5 Center of solvent box is: 46.935873, -65.710222, 9.387175 Adding box at: x=3 y=9 z=6 Center of solvent box is: 46.935873, -65.710222, -9.387175 Adding box at: x=3 y=9 z=7 Center of solvent box is: 46.935873, -65.710222, -28.161524 Adding box at: x=3 y=9 z=8 Center of solvent box is: 46.935873, -65.710222, -46.935873 Adding box at: x=3 y=9 z=9 Center of solvent box is: 46.935873, -65.710222, -65.710222 Adding box at: x=3 y=9 z=10 Center of solvent box is: 46.935873, -65.710222, -84.484571 Adding box at: x=3 y=9 z=11 Center of solvent box is: 46.935873, -65.710222, -103.258920 Adding box at: x=3 y=10 z=0 Center of solvent box is: 46.935873, -84.484571, 103.258920 Adding box at: x=3 y=10 z=1 Center of solvent box is: 46.935873, -84.484571, 84.484571 Adding box at: x=3 y=10 z=2 Center of solvent box is: 46.935873, -84.484571, 65.710222 Adding box at: x=3 y=10 z=3 Center of solvent box is: 46.935873, -84.484571, 46.935873 Adding box at: x=3 y=10 z=4 Center of solvent box is: 46.935873, -84.484571, 28.161524 Adding box at: x=3 y=10 z=5 Center of solvent box is: 46.935873, -84.484571, 9.387175 Adding box at: x=3 y=10 z=6 Center of solvent box is: 46.935873, -84.484571, -9.387175 Adding box at: x=3 y=10 z=7 Center of solvent box is: 46.935873, -84.484571, -28.161524 Adding box at: x=3 y=10 z=8 Center of solvent box is: 46.935873, -84.484571, -46.935873 Adding box at: x=3 y=10 z=9 Center of solvent box is: 46.935873, -84.484571, -65.710222 Adding box at: x=3 y=10 z=10 Center of solvent box is: 46.935873, -84.484571, -84.484571 Adding box at: x=3 y=10 z=11 Center of solvent box is: 46.935873, -84.484571, -103.258920 Adding box at: x=3 y=11 z=0 Center of solvent box is: 46.935873, -103.258920, 103.258920 Adding box at: x=3 y=11 z=1 Center of solvent box is: 46.935873, -103.258920, 84.484571 Adding box at: x=3 y=11 z=2 Center of solvent box is: 46.935873, -103.258920, 65.710222 Adding box at: x=3 y=11 z=3 Center of solvent box is: 46.935873, -103.258920, 46.935873 Adding box at: x=3 y=11 z=4 Center of solvent box is: 46.935873, -103.258920, 28.161524 Adding box at: x=3 y=11 z=5 Center of solvent box is: 46.935873, -103.258920, 9.387175 Adding box at: x=3 y=11 z=6 Center of solvent box is: 46.935873, -103.258920, -9.387175 Adding box at: x=3 y=11 z=7 Center of solvent box is: 46.935873, -103.258920, -28.161524 Adding box at: x=3 y=11 z=8 Center of solvent box is: 46.935873, -103.258920, -46.935873 Adding box at: x=3 y=11 z=9 Center of solvent box is: 46.935873, -103.258920, -65.710222 Adding box at: x=3 y=11 z=10 Center of solvent box is: 46.935873, -103.258920, -84.484571 Adding box at: x=3 y=11 z=11 Center of solvent box is: 46.935873, -103.258920, -103.258920 Adding box at: x=4 y=0 z=0 Center of solvent box is: 28.161524, 103.258920, 103.258920 Adding box at: x=4 y=0 z=1 Center of solvent box is: 28.161524, 103.258920, 84.484571 Adding box at: x=4 y=0 z=2 Center of solvent box is: 28.161524, 103.258920, 65.710222 Adding box at: x=4 y=0 z=3 Center of solvent box is: 28.161524, 103.258920, 46.935873 Adding box at: x=4 y=0 z=4 Center of solvent box is: 28.161524, 103.258920, 28.161524 Adding box at: x=4 y=0 z=5 Center of solvent box is: 28.161524, 103.258920, 9.387175 Adding box at: x=4 y=0 z=6 Center of solvent box is: 28.161524, 103.258920, -9.387175 Adding box at: x=4 y=0 z=7 Center of solvent box is: 28.161524, 103.258920, -28.161524 Adding box at: x=4 y=0 z=8 Center of solvent box is: 28.161524, 103.258920, -46.935873 Adding box at: x=4 y=0 z=9 Center of solvent box is: 28.161524, 103.258920, -65.710222 Adding box at: x=4 y=0 z=10 Center of solvent box is: 28.161524, 103.258920, -84.484571 Adding box at: x=4 y=0 z=11 Center of solvent box is: 28.161524, 103.258920, -103.258920 Adding box at: x=4 y=1 z=0 Center of solvent box is: 28.161524, 84.484571, 103.258920 Adding box at: x=4 y=1 z=1 Center of solvent box is: 28.161524, 84.484571, 84.484571 Adding box at: x=4 y=1 z=2 Center of solvent box is: 28.161524, 84.484571, 65.710222 Adding box at: x=4 y=1 z=3 Center of solvent box is: 28.161524, 84.484571, 46.935873 Adding box at: x=4 y=1 z=4 Center of solvent box is: 28.161524, 84.484571, 28.161524 Adding box at: x=4 y=1 z=5 Center of solvent box is: 28.161524, 84.484571, 9.387175 Adding box at: x=4 y=1 z=6 Center of solvent box is: 28.161524, 84.484571, -9.387175 Adding box at: x=4 y=1 z=7 Center of solvent box is: 28.161524, 84.484571, -28.161524 Adding box at: x=4 y=1 z=8 Center of solvent box is: 28.161524, 84.484571, -46.935873 Adding box at: x=4 y=1 z=9 Center of solvent box is: 28.161524, 84.484571, -65.710222 Adding box at: x=4 y=1 z=10 Center of solvent box is: 28.161524, 84.484571, -84.484571 Adding box at: x=4 y=1 z=11 Center of solvent box is: 28.161524, 84.484571, -103.258920 Adding box at: x=4 y=2 z=0 Center of solvent box is: 28.161524, 65.710222, 103.258920 Adding box at: x=4 y=2 z=1 Center of solvent box is: 28.161524, 65.710222, 84.484571 Adding box at: x=4 y=2 z=2 Center of solvent box is: 28.161524, 65.710222, 65.710222 Adding box at: x=4 y=2 z=3 Center of solvent box is: 28.161524, 65.710222, 46.935873 Adding box at: x=4 y=2 z=4 Center of solvent box is: 28.161524, 65.710222, 28.161524 Adding box at: x=4 y=2 z=5 Center of solvent box is: 28.161524, 65.710222, 9.387175 Adding box at: x=4 y=2 z=6 Center of solvent box is: 28.161524, 65.710222, -9.387175 Adding box at: x=4 y=2 z=7 Center of solvent box is: 28.161524, 65.710222, -28.161524 Adding box at: x=4 y=2 z=8 Center of solvent box is: 28.161524, 65.710222, -46.935873 Adding box at: x=4 y=2 z=9 Center of solvent box is: 28.161524, 65.710222, -65.710222 Adding box at: x=4 y=2 z=10 Center of solvent box is: 28.161524, 65.710222, -84.484571 Adding box at: x=4 y=2 z=11 Center of solvent box is: 28.161524, 65.710222, -103.258920 Adding box at: x=4 y=3 z=0 Center of solvent box is: 28.161524, 46.935873, 103.258920 Adding box at: x=4 y=3 z=1 Center of solvent box is: 28.161524, 46.935873, 84.484571 Adding box at: x=4 y=3 z=2 Center of solvent box is: 28.161524, 46.935873, 65.710222 Adding box at: x=4 y=3 z=3 Center of solvent box is: 28.161524, 46.935873, 46.935873 Adding box at: x=4 y=3 z=4 Center of solvent box is: 28.161524, 46.935873, 28.161524 Adding box at: x=4 y=3 z=5 Center of solvent box is: 28.161524, 46.935873, 9.387175 Adding box at: x=4 y=3 z=6 Center of solvent box is: 28.161524, 46.935873, -9.387175 Adding box at: x=4 y=3 z=7 Center of solvent box is: 28.161524, 46.935873, -28.161524 Adding box at: x=4 y=3 z=8 Center of solvent box is: 28.161524, 46.935873, -46.935873 Adding box at: x=4 y=3 z=9 Center of solvent box is: 28.161524, 46.935873, -65.710222 Adding box at: x=4 y=3 z=10 Center of solvent box is: 28.161524, 46.935873, -84.484571 Adding box at: x=4 y=3 z=11 Center of solvent box is: 28.161524, 46.935873, -103.258920 Adding box at: x=4 y=4 z=0 Center of solvent box is: 28.161524, 28.161524, 103.258920 Adding box at: x=4 y=4 z=1 Center of solvent box is: 28.161524, 28.161524, 84.484571 Adding box at: x=4 y=4 z=2 Center of solvent box is: 28.161524, 28.161524, 65.710222 Adding box at: x=4 y=4 z=3 Center of solvent box is: 28.161524, 28.161524, 46.935873 Adding box at: x=4 y=4 z=4 Center of solvent box is: 28.161524, 28.161524, 28.161524 Adding box at: x=4 y=4 z=5 Center of solvent box is: 28.161524, 28.161524, 9.387175 Adding box at: x=4 y=4 z=6 Center of solvent box is: 28.161524, 28.161524, -9.387175 Adding box at: x=4 y=4 z=7 Center of solvent box is: 28.161524, 28.161524, -28.161524 Adding box at: x=4 y=4 z=8 Center of solvent box is: 28.161524, 28.161524, -46.935873 Adding box at: x=4 y=4 z=9 Center of solvent box is: 28.161524, 28.161524, -65.710222 Adding box at: x=4 y=4 z=10 Center of solvent box is: 28.161524, 28.161524, -84.484571 Adding box at: x=4 y=4 z=11 Center of solvent box is: 28.161524, 28.161524, -103.258920 Adding box at: x=4 y=5 z=0 Center of solvent box is: 28.161524, 9.387175, 103.258920 Adding box at: x=4 y=5 z=1 Center of solvent box is: 28.161524, 9.387175, 84.484571 Adding box at: x=4 y=5 z=2 Center of solvent box is: 28.161524, 9.387175, 65.710222 Adding box at: x=4 y=5 z=3 Center of solvent box is: 28.161524, 9.387175, 46.935873 Adding box at: x=4 y=5 z=4 Center of solvent box is: 28.161524, 9.387175, 28.161524 Adding box at: x=4 y=5 z=5 Center of solvent box is: 28.161524, 9.387175, 9.387175 Adding box at: x=4 y=5 z=6 Center of solvent box is: 28.161524, 9.387175, -9.387175 Adding box at: x=4 y=5 z=7 Center of solvent box is: 28.161524, 9.387175, -28.161524 Adding box at: x=4 y=5 z=8 Center of solvent box is: 28.161524, 9.387175, -46.935873 Adding box at: x=4 y=5 z=9 Center of solvent box is: 28.161524, 9.387175, -65.710222 Adding box at: x=4 y=5 z=10 Center of solvent box is: 28.161524, 9.387175, -84.484571 Adding box at: x=4 y=5 z=11 Center of solvent box is: 28.161524, 9.387175, -103.258920 Adding box at: x=4 y=6 z=0 Center of solvent box is: 28.161524, -9.387175, 103.258920 Adding box at: x=4 y=6 z=1 Center of solvent box is: 28.161524, -9.387175, 84.484571 Adding box at: x=4 y=6 z=2 Center of solvent box is: 28.161524, -9.387175, 65.710222 Adding box at: x=4 y=6 z=3 Center of solvent box is: 28.161524, -9.387175, 46.935873 Adding box at: x=4 y=6 z=4 Center of solvent box is: 28.161524, -9.387175, 28.161524 Adding box at: x=4 y=6 z=5 Center of solvent box is: 28.161524, -9.387175, 9.387175 Adding box at: x=4 y=6 z=6 Center of solvent box is: 28.161524, -9.387175, -9.387175 Adding box at: x=4 y=6 z=7 Center of solvent box is: 28.161524, -9.387175, -28.161524 Adding box at: x=4 y=6 z=8 Center of solvent box is: 28.161524, -9.387175, -46.935873 Adding box at: x=4 y=6 z=9 Center of solvent box is: 28.161524, -9.387175, -65.710222 Adding box at: x=4 y=6 z=10 Center of solvent box is: 28.161524, -9.387175, -84.484571 Adding box at: x=4 y=6 z=11 Center of solvent box is: 28.161524, -9.387175, -103.258920 Adding box at: x=4 y=7 z=0 Center of solvent box is: 28.161524, -28.161524, 103.258920 Adding box at: x=4 y=7 z=1 Center of solvent box is: 28.161524, -28.161524, 84.484571 Adding box at: x=4 y=7 z=2 Center of solvent box is: 28.161524, -28.161524, 65.710222 Adding box at: x=4 y=7 z=3 Center of solvent box is: 28.161524, -28.161524, 46.935873 Adding box at: x=4 y=7 z=4 Center of solvent box is: 28.161524, -28.161524, 28.161524 Adding box at: x=4 y=7 z=5 Center of solvent box is: 28.161524, -28.161524, 9.387175 Adding box at: x=4 y=7 z=6 Center of solvent box is: 28.161524, -28.161524, -9.387175 Adding box at: x=4 y=7 z=7 Center of solvent box is: 28.161524, -28.161524, -28.161524 Adding box at: x=4 y=7 z=8 Center of solvent box is: 28.161524, -28.161524, -46.935873 Adding box at: x=4 y=7 z=9 Center of solvent box is: 28.161524, -28.161524, -65.710222 Adding box at: x=4 y=7 z=10 Center of solvent box is: 28.161524, -28.161524, -84.484571 Adding box at: x=4 y=7 z=11 Center of solvent box is: 28.161524, -28.161524, -103.258920 Adding box at: x=4 y=8 z=0 Center of solvent box is: 28.161524, -46.935873, 103.258920 Adding box at: x=4 y=8 z=1 Center of solvent box is: 28.161524, -46.935873, 84.484571 Adding box at: x=4 y=8 z=2 Center of solvent box is: 28.161524, -46.935873, 65.710222 Adding box at: x=4 y=8 z=3 Center of solvent box is: 28.161524, -46.935873, 46.935873 Adding box at: x=4 y=8 z=4 Center of solvent box is: 28.161524, -46.935873, 28.161524 Adding box at: x=4 y=8 z=5 Center of solvent box is: 28.161524, -46.935873, 9.387175 Adding box at: x=4 y=8 z=6 Center of solvent box is: 28.161524, -46.935873, -9.387175 Adding box at: x=4 y=8 z=7 Center of solvent box is: 28.161524, -46.935873, -28.161524 Adding box at: x=4 y=8 z=8 Center of solvent box is: 28.161524, -46.935873, -46.935873 Adding box at: x=4 y=8 z=9 Center of solvent box is: 28.161524, -46.935873, -65.710222 Adding box at: x=4 y=8 z=10 Center of solvent box is: 28.161524, -46.935873, -84.484571 Adding box at: x=4 y=8 z=11 Center of solvent box is: 28.161524, -46.935873, -103.258920 Adding box at: x=4 y=9 z=0 Center of solvent box is: 28.161524, -65.710222, 103.258920 Adding box at: x=4 y=9 z=1 Center of solvent box is: 28.161524, -65.710222, 84.484571 Adding box at: x=4 y=9 z=2 Center of solvent box is: 28.161524, -65.710222, 65.710222 Adding box at: x=4 y=9 z=3 Center of solvent box is: 28.161524, -65.710222, 46.935873 Adding box at: x=4 y=9 z=4 Center of solvent box is: 28.161524, -65.710222, 28.161524 Adding box at: x=4 y=9 z=5 Center of solvent box is: 28.161524, -65.710222, 9.387175 Adding box at: x=4 y=9 z=6 Center of solvent box is: 28.161524, -65.710222, -9.387175 Adding box at: x=4 y=9 z=7 Center of solvent box is: 28.161524, -65.710222, -28.161524 Adding box at: x=4 y=9 z=8 Center of solvent box is: 28.161524, -65.710222, -46.935873 Adding box at: x=4 y=9 z=9 Center of solvent box is: 28.161524, -65.710222, -65.710222 Adding box at: x=4 y=9 z=10 Center of solvent box is: 28.161524, -65.710222, -84.484571 Adding box at: x=4 y=9 z=11 Center of solvent box is: 28.161524, -65.710222, -103.258920 Adding box at: x=4 y=10 z=0 Center of solvent box is: 28.161524, -84.484571, 103.258920 Adding box at: x=4 y=10 z=1 Center of solvent box is: 28.161524, -84.484571, 84.484571 Adding box at: x=4 y=10 z=2 Center of solvent box is: 28.161524, -84.484571, 65.710222 Adding box at: x=4 y=10 z=3 Center of solvent box is: 28.161524, -84.484571, 46.935873 Adding box at: x=4 y=10 z=4 Center of solvent box is: 28.161524, -84.484571, 28.161524 Adding box at: x=4 y=10 z=5 Center of solvent box is: 28.161524, -84.484571, 9.387175 Adding box at: x=4 y=10 z=6 Center of solvent box is: 28.161524, -84.484571, -9.387175 Adding box at: x=4 y=10 z=7 Center of solvent box is: 28.161524, -84.484571, -28.161524 Adding box at: x=4 y=10 z=8 Center of solvent box is: 28.161524, -84.484571, -46.935873 Adding box at: x=4 y=10 z=9 Center of solvent box is: 28.161524, -84.484571, -65.710222 Adding box at: x=4 y=10 z=10 Center of solvent box is: 28.161524, -84.484571, -84.484571 Adding box at: x=4 y=10 z=11 Center of solvent box is: 28.161524, -84.484571, -103.258920 Adding box at: x=4 y=11 z=0 Center of solvent box is: 28.161524, -103.258920, 103.258920 Adding box at: x=4 y=11 z=1 Center of solvent box is: 28.161524, -103.258920, 84.484571 Adding box at: x=4 y=11 z=2 Center of solvent box is: 28.161524, -103.258920, 65.710222 Adding box at: x=4 y=11 z=3 Center of solvent box is: 28.161524, -103.258920, 46.935873 Adding box at: x=4 y=11 z=4 Center of solvent box is: 28.161524, -103.258920, 28.161524 Adding box at: x=4 y=11 z=5 Center of solvent box is: 28.161524, -103.258920, 9.387175 Adding box at: x=4 y=11 z=6 Center of solvent box is: 28.161524, -103.258920, -9.387175 Adding box at: x=4 y=11 z=7 Center of solvent box is: 28.161524, -103.258920, -28.161524 Adding box at: x=4 y=11 z=8 Center of solvent box is: 28.161524, -103.258920, -46.935873 Adding box at: x=4 y=11 z=9 Center of solvent box is: 28.161524, -103.258920, -65.710222 Adding box at: x=4 y=11 z=10 Center of solvent box is: 28.161524, -103.258920, -84.484571 Adding box at: x=4 y=11 z=11 Center of solvent box is: 28.161524, -103.258920, -103.258920 Adding box at: x=5 y=0 z=0 Center of solvent box is: 9.387175, 103.258920, 103.258920 Adding box at: x=5 y=0 z=1 Center of solvent box is: 9.387175, 103.258920, 84.484571 Adding box at: x=5 y=0 z=2 Center of solvent box is: 9.387175, 103.258920, 65.710222 Adding box at: x=5 y=0 z=3 Center of solvent box is: 9.387175, 103.258920, 46.935873 Adding box at: x=5 y=0 z=4 Center of solvent box is: 9.387175, 103.258920, 28.161524 Adding box at: x=5 y=0 z=5 Center of solvent box is: 9.387175, 103.258920, 9.387175 Adding box at: x=5 y=0 z=6 Center of solvent box is: 9.387175, 103.258920, -9.387175 Adding box at: x=5 y=0 z=7 Center of solvent box is: 9.387175, 103.258920, -28.161524 Adding box at: x=5 y=0 z=8 Center of solvent box is: 9.387175, 103.258920, -46.935873 Adding box at: x=5 y=0 z=9 Center of solvent box is: 9.387175, 103.258920, -65.710222 Adding box at: x=5 y=0 z=10 Center of solvent box is: 9.387175, 103.258920, -84.484571 Adding box at: x=5 y=0 z=11 Center of solvent box is: 9.387175, 103.258920, -103.258920 Adding box at: x=5 y=1 z=0 Center of solvent box is: 9.387175, 84.484571, 103.258920 Adding box at: x=5 y=1 z=1 Center of solvent box is: 9.387175, 84.484571, 84.484571 Adding box at: x=5 y=1 z=2 Center of solvent box is: 9.387175, 84.484571, 65.710222 Adding box at: x=5 y=1 z=3 Center of solvent box is: 9.387175, 84.484571, 46.935873 Adding box at: x=5 y=1 z=4 Center of solvent box is: 9.387175, 84.484571, 28.161524 Adding box at: x=5 y=1 z=5 Center of solvent box is: 9.387175, 84.484571, 9.387175 Adding box at: x=5 y=1 z=6 Center of solvent box is: 9.387175, 84.484571, -9.387175 Adding box at: x=5 y=1 z=7 Center of solvent box is: 9.387175, 84.484571, -28.161524 Adding box at: x=5 y=1 z=8 Center of solvent box is: 9.387175, 84.484571, -46.935873 Adding box at: x=5 y=1 z=9 Center of solvent box is: 9.387175, 84.484571, -65.710222 Adding box at: x=5 y=1 z=10 Center of solvent box is: 9.387175, 84.484571, -84.484571 Adding box at: x=5 y=1 z=11 Center of solvent box is: 9.387175, 84.484571, -103.258920 Adding box at: x=5 y=2 z=0 Center of solvent box is: 9.387175, 65.710222, 103.258920 Adding box at: x=5 y=2 z=1 Center of solvent box is: 9.387175, 65.710222, 84.484571 Adding box at: x=5 y=2 z=2 Center of solvent box is: 9.387175, 65.710222, 65.710222 Adding box at: x=5 y=2 z=3 Center of solvent box is: 9.387175, 65.710222, 46.935873 Adding box at: x=5 y=2 z=4 Center of solvent box is: 9.387175, 65.710222, 28.161524 Adding box at: x=5 y=2 z=5 Center of solvent box is: 9.387175, 65.710222, 9.387175 Adding box at: x=5 y=2 z=6 Center of solvent box is: 9.387175, 65.710222, -9.387175 Adding box at: x=5 y=2 z=7 Center of solvent box is: 9.387175, 65.710222, -28.161524 Adding box at: x=5 y=2 z=8 Center of solvent box is: 9.387175, 65.710222, -46.935873 Adding box at: x=5 y=2 z=9 Center of solvent box is: 9.387175, 65.710222, -65.710222 Adding box at: x=5 y=2 z=10 Center of solvent box is: 9.387175, 65.710222, -84.484571 Adding box at: x=5 y=2 z=11 Center of solvent box is: 9.387175, 65.710222, -103.258920 Adding box at: x=5 y=3 z=0 Center of solvent box is: 9.387175, 46.935873, 103.258920 Adding box at: x=5 y=3 z=1 Center of solvent box is: 9.387175, 46.935873, 84.484571 Adding box at: x=5 y=3 z=2 Center of solvent box is: 9.387175, 46.935873, 65.710222 Adding box at: x=5 y=3 z=3 Center of solvent box is: 9.387175, 46.935873, 46.935873 Adding box at: x=5 y=3 z=4 Center of solvent box is: 9.387175, 46.935873, 28.161524 Adding box at: x=5 y=3 z=5 Center of solvent box is: 9.387175, 46.935873, 9.387175 Adding box at: x=5 y=3 z=6 Center of solvent box is: 9.387175, 46.935873, -9.387175 Adding box at: x=5 y=3 z=7 Center of solvent box is: 9.387175, 46.935873, -28.161524 Adding box at: x=5 y=3 z=8 Center of solvent box is: 9.387175, 46.935873, -46.935873 Adding box at: x=5 y=3 z=9 Center of solvent box is: 9.387175, 46.935873, -65.710222 Adding box at: x=5 y=3 z=10 Center of solvent box is: 9.387175, 46.935873, -84.484571 Adding box at: x=5 y=3 z=11 Center of solvent box is: 9.387175, 46.935873, -103.258920 Adding box at: x=5 y=4 z=0 Center of solvent box is: 9.387175, 28.161524, 103.258920 Adding box at: x=5 y=4 z=1 Center of solvent box is: 9.387175, 28.161524, 84.484571 Adding box at: x=5 y=4 z=2 Center of solvent box is: 9.387175, 28.161524, 65.710222 Adding box at: x=5 y=4 z=3 Center of solvent box is: 9.387175, 28.161524, 46.935873 Adding box at: x=5 y=4 z=4 Center of solvent box is: 9.387175, 28.161524, 28.161524 Adding box at: x=5 y=4 z=5 Center of solvent box is: 9.387175, 28.161524, 9.387175 Adding box at: x=5 y=4 z=6 Center of solvent box is: 9.387175, 28.161524, -9.387175 Adding box at: x=5 y=4 z=7 Center of solvent box is: 9.387175, 28.161524, -28.161524 Adding box at: x=5 y=4 z=8 Center of solvent box is: 9.387175, 28.161524, -46.935873 Adding box at: x=5 y=4 z=9 Center of solvent box is: 9.387175, 28.161524, -65.710222 Adding box at: x=5 y=4 z=10 Center of solvent box is: 9.387175, 28.161524, -84.484571 Adding box at: x=5 y=4 z=11 Center of solvent box is: 9.387175, 28.161524, -103.258920 Adding box at: x=5 y=5 z=0 Center of solvent box is: 9.387175, 9.387175, 103.258920 Adding box at: x=5 y=5 z=1 Center of solvent box is: 9.387175, 9.387175, 84.484571 Adding box at: x=5 y=5 z=2 Center of solvent box is: 9.387175, 9.387175, 65.710222 Adding box at: x=5 y=5 z=3 Center of solvent box is: 9.387175, 9.387175, 46.935873 Adding box at: x=5 y=5 z=4 Center of solvent box is: 9.387175, 9.387175, 28.161524 Adding box at: x=5 y=5 z=5 Center of solvent box is: 9.387175, 9.387175, 9.387175 Adding box at: x=5 y=5 z=6 Center of solvent box is: 9.387175, 9.387175, -9.387175 Adding box at: x=5 y=5 z=7 Center of solvent box is: 9.387175, 9.387175, -28.161524 Adding box at: x=5 y=5 z=8 Center of solvent box is: 9.387175, 9.387175, -46.935873 Adding box at: x=5 y=5 z=9 Center of solvent box is: 9.387175, 9.387175, -65.710222 Adding box at: x=5 y=5 z=10 Center of solvent box is: 9.387175, 9.387175, -84.484571 Adding box at: x=5 y=5 z=11 Center of solvent box is: 9.387175, 9.387175, -103.258920 Adding box at: x=5 y=6 z=0 Center of solvent box is: 9.387175, -9.387175, 103.258920 Adding box at: x=5 y=6 z=1 Center of solvent box is: 9.387175, -9.387175, 84.484571 Adding box at: x=5 y=6 z=2 Center of solvent box is: 9.387175, -9.387175, 65.710222 Adding box at: x=5 y=6 z=3 Center of solvent box is: 9.387175, -9.387175, 46.935873 Adding box at: x=5 y=6 z=4 Center of solvent box is: 9.387175, -9.387175, 28.161524 Adding box at: x=5 y=6 z=5 Center of solvent box is: 9.387175, -9.387175, 9.387175 Adding box at: x=5 y=6 z=6 Center of solvent box is: 9.387175, -9.387175, -9.387175 Adding box at: x=5 y=6 z=7 Center of solvent box is: 9.387175, -9.387175, -28.161524 Adding box at: x=5 y=6 z=8 Center of solvent box is: 9.387175, -9.387175, -46.935873 Adding box at: x=5 y=6 z=9 Center of solvent box is: 9.387175, -9.387175, -65.710222 Adding box at: x=5 y=6 z=10 Center of solvent box is: 9.387175, -9.387175, -84.484571 Adding box at: x=5 y=6 z=11 Center of solvent box is: 9.387175, -9.387175, -103.258920 Adding box at: x=5 y=7 z=0 Center of solvent box is: 9.387175, -28.161524, 103.258920 Adding box at: x=5 y=7 z=1 Center of solvent box is: 9.387175, -28.161524, 84.484571 Adding box at: x=5 y=7 z=2 Center of solvent box is: 9.387175, -28.161524, 65.710222 Adding box at: x=5 y=7 z=3 Center of solvent box is: 9.387175, -28.161524, 46.935873 Adding box at: x=5 y=7 z=4 Center of solvent box is: 9.387175, -28.161524, 28.161524 Adding box at: x=5 y=7 z=5 Center of solvent box is: 9.387175, -28.161524, 9.387175 Adding box at: x=5 y=7 z=6 Center of solvent box is: 9.387175, -28.161524, -9.387175 Adding box at: x=5 y=7 z=7 Center of solvent box is: 9.387175, -28.161524, -28.161524 Adding box at: x=5 y=7 z=8 Center of solvent box is: 9.387175, -28.161524, -46.935873 Adding box at: x=5 y=7 z=9 Center of solvent box is: 9.387175, -28.161524, -65.710222 Adding box at: x=5 y=7 z=10 Center of solvent box is: 9.387175, -28.161524, -84.484571 Adding box at: x=5 y=7 z=11 Center of solvent box is: 9.387175, -28.161524, -103.258920 Adding box at: x=5 y=8 z=0 Center of solvent box is: 9.387175, -46.935873, 103.258920 Adding box at: x=5 y=8 z=1 Center of solvent box is: 9.387175, -46.935873, 84.484571 Adding box at: x=5 y=8 z=2 Center of solvent box is: 9.387175, -46.935873, 65.710222 Adding box at: x=5 y=8 z=3 Center of solvent box is: 9.387175, -46.935873, 46.935873 Adding box at: x=5 y=8 z=4 Center of solvent box is: 9.387175, -46.935873, 28.161524 Adding box at: x=5 y=8 z=5 Center of solvent box is: 9.387175, -46.935873, 9.387175 Adding box at: x=5 y=8 z=6 Center of solvent box is: 9.387175, -46.935873, -9.387175 Adding box at: x=5 y=8 z=7 Center of solvent box is: 9.387175, -46.935873, -28.161524 Adding box at: x=5 y=8 z=8 Center of solvent box is: 9.387175, -46.935873, -46.935873 Adding box at: x=5 y=8 z=9 Center of solvent box is: 9.387175, -46.935873, -65.710222 Adding box at: x=5 y=8 z=10 Center of solvent box is: 9.387175, -46.935873, -84.484571 Adding box at: x=5 y=8 z=11 Center of solvent box is: 9.387175, -46.935873, -103.258920 Adding box at: x=5 y=9 z=0 Center of solvent box is: 9.387175, -65.710222, 103.258920 Adding box at: x=5 y=9 z=1 Center of solvent box is: 9.387175, -65.710222, 84.484571 Adding box at: x=5 y=9 z=2 Center of solvent box is: 9.387175, -65.710222, 65.710222 Adding box at: x=5 y=9 z=3 Center of solvent box is: 9.387175, -65.710222, 46.935873 Adding box at: x=5 y=9 z=4 Center of solvent box is: 9.387175, -65.710222, 28.161524 Adding box at: x=5 y=9 z=5 Center of solvent box is: 9.387175, -65.710222, 9.387175 Adding box at: x=5 y=9 z=6 Center of solvent box is: 9.387175, -65.710222, -9.387175 Adding box at: x=5 y=9 z=7 Center of solvent box is: 9.387175, -65.710222, -28.161524 Adding box at: x=5 y=9 z=8 Center of solvent box is: 9.387175, -65.710222, -46.935873 Adding box at: x=5 y=9 z=9 Center of solvent box is: 9.387175, -65.710222, -65.710222 Adding box at: x=5 y=9 z=10 Center of solvent box is: 9.387175, -65.710222, -84.484571 Adding box at: x=5 y=9 z=11 Center of solvent box is: 9.387175, -65.710222, -103.258920 Adding box at: x=5 y=10 z=0 Center of solvent box is: 9.387175, -84.484571, 103.258920 Adding box at: x=5 y=10 z=1 Center of solvent box is: 9.387175, -84.484571, 84.484571 Adding box at: x=5 y=10 z=2 Center of solvent box is: 9.387175, -84.484571, 65.710222 Adding box at: x=5 y=10 z=3 Center of solvent box is: 9.387175, -84.484571, 46.935873 Adding box at: x=5 y=10 z=4 Center of solvent box is: 9.387175, -84.484571, 28.161524 Adding box at: x=5 y=10 z=5 Center of solvent box is: 9.387175, -84.484571, 9.387175 Adding box at: x=5 y=10 z=6 Center of solvent box is: 9.387175, -84.484571, -9.387175 Adding box at: x=5 y=10 z=7 Center of solvent box is: 9.387175, -84.484571, -28.161524 Adding box at: x=5 y=10 z=8 Center of solvent box is: 9.387175, -84.484571, -46.935873 Adding box at: x=5 y=10 z=9 Center of solvent box is: 9.387175, -84.484571, -65.710222 Adding box at: x=5 y=10 z=10 Center of solvent box is: 9.387175, -84.484571, -84.484571 Adding box at: x=5 y=10 z=11 Center of solvent box is: 9.387175, -84.484571, -103.258920 Adding box at: x=5 y=11 z=0 Center of solvent box is: 9.387175, -103.258920, 103.258920 Adding box at: x=5 y=11 z=1 Center of solvent box is: 9.387175, -103.258920, 84.484571 Adding box at: x=5 y=11 z=2 Center of solvent box is: 9.387175, -103.258920, 65.710222 Adding box at: x=5 y=11 z=3 Center of solvent box is: 9.387175, -103.258920, 46.935873 Adding box at: x=5 y=11 z=4 Center of solvent box is: 9.387175, -103.258920, 28.161524 Adding box at: x=5 y=11 z=5 Center of solvent box is: 9.387175, -103.258920, 9.387175 Adding box at: x=5 y=11 z=6 Center of solvent box is: 9.387175, -103.258920, -9.387175 Adding box at: x=5 y=11 z=7 Center of solvent box is: 9.387175, -103.258920, -28.161524 Adding box at: x=5 y=11 z=8 Center of solvent box is: 9.387175, -103.258920, -46.935873 Adding box at: x=5 y=11 z=9 Center of solvent box is: 9.387175, -103.258920, -65.710222 Adding box at: x=5 y=11 z=10 Center of solvent box is: 9.387175, -103.258920, -84.484571 Adding box at: x=5 y=11 z=11 Center of solvent box is: 9.387175, -103.258920, -103.258920 Adding box at: x=6 y=0 z=0 Center of solvent box is: -9.387175, 103.258920, 103.258920 Adding box at: x=6 y=0 z=1 Center of solvent box is: -9.387175, 103.258920, 84.484571 Adding box at: x=6 y=0 z=2 Center of solvent box is: -9.387175, 103.258920, 65.710222 Adding box at: x=6 y=0 z=3 Center of solvent box is: -9.387175, 103.258920, 46.935873 Adding box at: x=6 y=0 z=4 Center of solvent box is: -9.387175, 103.258920, 28.161524 Adding box at: x=6 y=0 z=5 Center of solvent box is: -9.387175, 103.258920, 9.387175 Adding box at: x=6 y=0 z=6 Center of solvent box is: -9.387175, 103.258920, -9.387175 Adding box at: x=6 y=0 z=7 Center of solvent box is: -9.387175, 103.258920, -28.161524 Adding box at: x=6 y=0 z=8 Center of solvent box is: -9.387175, 103.258920, -46.935873 Adding box at: x=6 y=0 z=9 Center of solvent box is: -9.387175, 103.258920, -65.710222 Adding box at: x=6 y=0 z=10 Center of solvent box is: -9.387175, 103.258920, -84.484571 Adding box at: x=6 y=0 z=11 Center of solvent box is: -9.387175, 103.258920, -103.258920 Adding box at: x=6 y=1 z=0 Center of solvent box is: -9.387175, 84.484571, 103.258920 Adding box at: x=6 y=1 z=1 Center of solvent box is: -9.387175, 84.484571, 84.484571 Adding box at: x=6 y=1 z=2 Center of solvent box is: -9.387175, 84.484571, 65.710222 Adding box at: x=6 y=1 z=3 Center of solvent box is: -9.387175, 84.484571, 46.935873 Adding box at: x=6 y=1 z=4 Center of solvent box is: -9.387175, 84.484571, 28.161524 Adding box at: x=6 y=1 z=5 Center of solvent box is: -9.387175, 84.484571, 9.387175 Adding box at: x=6 y=1 z=6 Center of solvent box is: -9.387175, 84.484571, -9.387175 Adding box at: x=6 y=1 z=7 Center of solvent box is: -9.387175, 84.484571, -28.161524 Adding box at: x=6 y=1 z=8 Center of solvent box is: -9.387175, 84.484571, -46.935873 Adding box at: x=6 y=1 z=9 Center of solvent box is: -9.387175, 84.484571, -65.710222 Adding box at: x=6 y=1 z=10 Center of solvent box is: -9.387175, 84.484571, -84.484571 Adding box at: x=6 y=1 z=11 Center of solvent box is: -9.387175, 84.484571, -103.258920 Adding box at: x=6 y=2 z=0 Center of solvent box is: -9.387175, 65.710222, 103.258920 Adding box at: x=6 y=2 z=1 Center of solvent box is: -9.387175, 65.710222, 84.484571 Adding box at: x=6 y=2 z=2 Center of solvent box is: -9.387175, 65.710222, 65.710222 Adding box at: x=6 y=2 z=3 Center of solvent box is: -9.387175, 65.710222, 46.935873 Adding box at: x=6 y=2 z=4 Center of solvent box is: -9.387175, 65.710222, 28.161524 Adding box at: x=6 y=2 z=5 Center of solvent box is: -9.387175, 65.710222, 9.387175 Adding box at: x=6 y=2 z=6 Center of solvent box is: -9.387175, 65.710222, -9.387175 Adding box at: x=6 y=2 z=7 Center of solvent box is: -9.387175, 65.710222, -28.161524 Adding box at: x=6 y=2 z=8 Center of solvent box is: -9.387175, 65.710222, -46.935873 Adding box at: x=6 y=2 z=9 Center of solvent box is: -9.387175, 65.710222, -65.710222 Adding box at: x=6 y=2 z=10 Center of solvent box is: -9.387175, 65.710222, -84.484571 Adding box at: x=6 y=2 z=11 Center of solvent box is: -9.387175, 65.710222, -103.258920 Adding box at: x=6 y=3 z=0 Center of solvent box is: -9.387175, 46.935873, 103.258920 Adding box at: x=6 y=3 z=1 Center of solvent box is: -9.387175, 46.935873, 84.484571 Adding box at: x=6 y=3 z=2 Center of solvent box is: -9.387175, 46.935873, 65.710222 Adding box at: x=6 y=3 z=3 Center of solvent box is: -9.387175, 46.935873, 46.935873 Adding box at: x=6 y=3 z=4 Center of solvent box is: -9.387175, 46.935873, 28.161524 Adding box at: x=6 y=3 z=5 Center of solvent box is: -9.387175, 46.935873, 9.387175 Adding box at: x=6 y=3 z=6 Center of solvent box is: -9.387175, 46.935873, -9.387175 Adding box at: x=6 y=3 z=7 Center of solvent box is: -9.387175, 46.935873, -28.161524 Adding box at: x=6 y=3 z=8 Center of solvent box is: -9.387175, 46.935873, -46.935873 Adding box at: x=6 y=3 z=9 Center of solvent box is: -9.387175, 46.935873, -65.710222 Adding box at: x=6 y=3 z=10 Center of solvent box is: -9.387175, 46.935873, -84.484571 Adding box at: x=6 y=3 z=11 Center of solvent box is: -9.387175, 46.935873, -103.258920 Adding box at: x=6 y=4 z=0 Center of solvent box is: -9.387175, 28.161524, 103.258920 Adding box at: x=6 y=4 z=1 Center of solvent box is: -9.387175, 28.161524, 84.484571 Adding box at: x=6 y=4 z=2 Center of solvent box is: -9.387175, 28.161524, 65.710222 Adding box at: x=6 y=4 z=3 Center of solvent box is: -9.387175, 28.161524, 46.935873 Adding box at: x=6 y=4 z=4 Center of solvent box is: -9.387175, 28.161524, 28.161524 Adding box at: x=6 y=4 z=5 Center of solvent box is: -9.387175, 28.161524, 9.387175 Adding box at: x=6 y=4 z=6 Center of solvent box is: -9.387175, 28.161524, -9.387175 Adding box at: x=6 y=4 z=7 Center of solvent box is: -9.387175, 28.161524, -28.161524 Adding box at: x=6 y=4 z=8 Center of solvent box is: -9.387175, 28.161524, -46.935873 Adding box at: x=6 y=4 z=9 Center of solvent box is: -9.387175, 28.161524, -65.710222 Adding box at: x=6 y=4 z=10 Center of solvent box is: -9.387175, 28.161524, -84.484571 Adding box at: x=6 y=4 z=11 Center of solvent box is: -9.387175, 28.161524, -103.258920 Adding box at: x=6 y=5 z=0 Center of solvent box is: -9.387175, 9.387175, 103.258920 Adding box at: x=6 y=5 z=1 Center of solvent box is: -9.387175, 9.387175, 84.484571 Adding box at: x=6 y=5 z=2 Center of solvent box is: -9.387175, 9.387175, 65.710222 Adding box at: x=6 y=5 z=3 Center of solvent box is: -9.387175, 9.387175, 46.935873 Adding box at: x=6 y=5 z=4 Center of solvent box is: -9.387175, 9.387175, 28.161524 Adding box at: x=6 y=5 z=5 Center of solvent box is: -9.387175, 9.387175, 9.387175 Adding box at: x=6 y=5 z=6 Center of solvent box is: -9.387175, 9.387175, -9.387175 Adding box at: x=6 y=5 z=7 Center of solvent box is: -9.387175, 9.387175, -28.161524 Adding box at: x=6 y=5 z=8 Center of solvent box is: -9.387175, 9.387175, -46.935873 Adding box at: x=6 y=5 z=9 Center of solvent box is: -9.387175, 9.387175, -65.710222 Adding box at: x=6 y=5 z=10 Center of solvent box is: -9.387175, 9.387175, -84.484571 Adding box at: x=6 y=5 z=11 Center of solvent box is: -9.387175, 9.387175, -103.258920 Adding box at: x=6 y=6 z=0 Center of solvent box is: -9.387175, -9.387175, 103.258920 Adding box at: x=6 y=6 z=1 Center of solvent box is: -9.387175, -9.387175, 84.484571 Adding box at: x=6 y=6 z=2 Center of solvent box is: -9.387175, -9.387175, 65.710222 Adding box at: x=6 y=6 z=3 Center of solvent box is: -9.387175, -9.387175, 46.935873 Adding box at: x=6 y=6 z=4 Center of solvent box is: -9.387175, -9.387175, 28.161524 Adding box at: x=6 y=6 z=5 Center of solvent box is: -9.387175, -9.387175, 9.387175 Adding box at: x=6 y=6 z=6 Center of solvent box is: -9.387175, -9.387175, -9.387175 Adding box at: x=6 y=6 z=7 Center of solvent box is: -9.387175, -9.387175, -28.161524 Adding box at: x=6 y=6 z=8 Center of solvent box is: -9.387175, -9.387175, -46.935873 Adding box at: x=6 y=6 z=9 Center of solvent box is: -9.387175, -9.387175, -65.710222 Adding box at: x=6 y=6 z=10 Center of solvent box is: -9.387175, -9.387175, -84.484571 Adding box at: x=6 y=6 z=11 Center of solvent box is: -9.387175, -9.387175, -103.258920 Adding box at: x=6 y=7 z=0 Center of solvent box is: -9.387175, -28.161524, 103.258920 Adding box at: x=6 y=7 z=1 Center of solvent box is: -9.387175, -28.161524, 84.484571 Adding box at: x=6 y=7 z=2 Center of solvent box is: -9.387175, -28.161524, 65.710222 Adding box at: x=6 y=7 z=3 Center of solvent box is: -9.387175, -28.161524, 46.935873 Adding box at: x=6 y=7 z=4 Center of solvent box is: -9.387175, -28.161524, 28.161524 Adding box at: x=6 y=7 z=5 Center of solvent box is: -9.387175, -28.161524, 9.387175 Adding box at: x=6 y=7 z=6 Center of solvent box is: -9.387175, -28.161524, -9.387175 Adding box at: x=6 y=7 z=7 Center of solvent box is: -9.387175, -28.161524, -28.161524 Adding box at: x=6 y=7 z=8 Center of solvent box is: -9.387175, -28.161524, -46.935873 Adding box at: x=6 y=7 z=9 Center of solvent box is: -9.387175, -28.161524, -65.710222 Adding box at: x=6 y=7 z=10 Center of solvent box is: -9.387175, -28.161524, -84.484571 Adding box at: x=6 y=7 z=11 Center of solvent box is: -9.387175, -28.161524, -103.258920 Adding box at: x=6 y=8 z=0 Center of solvent box is: -9.387175, -46.935873, 103.258920 Adding box at: x=6 y=8 z=1 Center of solvent box is: -9.387175, -46.935873, 84.484571 Adding box at: x=6 y=8 z=2 Center of solvent box is: -9.387175, -46.935873, 65.710222 Adding box at: x=6 y=8 z=3 Center of solvent box is: -9.387175, -46.935873, 46.935873 Adding box at: x=6 y=8 z=4 Center of solvent box is: -9.387175, -46.935873, 28.161524 Adding box at: x=6 y=8 z=5 Center of solvent box is: -9.387175, -46.935873, 9.387175 Adding box at: x=6 y=8 z=6 Center of solvent box is: -9.387175, -46.935873, -9.387175 Adding box at: x=6 y=8 z=7 Center of solvent box is: -9.387175, -46.935873, -28.161524 Adding box at: x=6 y=8 z=8 Center of solvent box is: -9.387175, -46.935873, -46.935873 Adding box at: x=6 y=8 z=9 Center of solvent box is: -9.387175, -46.935873, -65.710222 Adding box at: x=6 y=8 z=10 Center of solvent box is: -9.387175, -46.935873, -84.484571 Adding box at: x=6 y=8 z=11 Center of solvent box is: -9.387175, -46.935873, -103.258920 Adding box at: x=6 y=9 z=0 Center of solvent box is: -9.387175, -65.710222, 103.258920 Adding box at: x=6 y=9 z=1 Center of solvent box is: -9.387175, -65.710222, 84.484571 Adding box at: x=6 y=9 z=2 Center of solvent box is: -9.387175, -65.710222, 65.710222 Adding box at: x=6 y=9 z=3 Center of solvent box is: -9.387175, -65.710222, 46.935873 Adding box at: x=6 y=9 z=4 Center of solvent box is: -9.387175, -65.710222, 28.161524 Adding box at: x=6 y=9 z=5 Center of solvent box is: -9.387175, -65.710222, 9.387175 Adding box at: x=6 y=9 z=6 Center of solvent box is: -9.387175, -65.710222, -9.387175 Adding box at: x=6 y=9 z=7 Center of solvent box is: -9.387175, -65.710222, -28.161524 Adding box at: x=6 y=9 z=8 Center of solvent box is: -9.387175, -65.710222, -46.935873 Adding box at: x=6 y=9 z=9 Center of solvent box is: -9.387175, -65.710222, -65.710222 Adding box at: x=6 y=9 z=10 Center of solvent box is: -9.387175, -65.710222, -84.484571 Adding box at: x=6 y=9 z=11 Center of solvent box is: -9.387175, -65.710222, -103.258920 Adding box at: x=6 y=10 z=0 Center of solvent box is: -9.387175, -84.484571, 103.258920 Adding box at: x=6 y=10 z=1 Center of solvent box is: -9.387175, -84.484571, 84.484571 Adding box at: x=6 y=10 z=2 Center of solvent box is: -9.387175, -84.484571, 65.710222 Adding box at: x=6 y=10 z=3 Center of solvent box is: -9.387175, -84.484571, 46.935873 Adding box at: x=6 y=10 z=4 Center of solvent box is: -9.387175, -84.484571, 28.161524 Adding box at: x=6 y=10 z=5 Center of solvent box is: -9.387175, -84.484571, 9.387175 Adding box at: x=6 y=10 z=6 Center of solvent box is: -9.387175, -84.484571, -9.387175 Adding box at: x=6 y=10 z=7 Center of solvent box is: -9.387175, -84.484571, -28.161524 Adding box at: x=6 y=10 z=8 Center of solvent box is: -9.387175, -84.484571, -46.935873 Adding box at: x=6 y=10 z=9 Center of solvent box is: -9.387175, -84.484571, -65.710222 Adding box at: x=6 y=10 z=10 Center of solvent box is: -9.387175, -84.484571, -84.484571 Adding box at: x=6 y=10 z=11 Center of solvent box is: -9.387175, -84.484571, -103.258920 Adding box at: x=6 y=11 z=0 Center of solvent box is: -9.387175, -103.258920, 103.258920 Adding box at: x=6 y=11 z=1 Center of solvent box is: -9.387175, -103.258920, 84.484571 Adding box at: x=6 y=11 z=2 Center of solvent box is: -9.387175, -103.258920, 65.710222 Adding box at: x=6 y=11 z=3 Center of solvent box is: -9.387175, -103.258920, 46.935873 Adding box at: x=6 y=11 z=4 Center of solvent box is: -9.387175, -103.258920, 28.161524 Adding box at: x=6 y=11 z=5 Center of solvent box is: -9.387175, -103.258920, 9.387175 Adding box at: x=6 y=11 z=6 Center of solvent box is: -9.387175, -103.258920, -9.387175 Adding box at: x=6 y=11 z=7 Center of solvent box is: -9.387175, -103.258920, -28.161524 Adding box at: x=6 y=11 z=8 Center of solvent box is: -9.387175, -103.258920, -46.935873 Adding box at: x=6 y=11 z=9 Center of solvent box is: -9.387175, -103.258920, -65.710222 Adding box at: x=6 y=11 z=10 Center of solvent box is: -9.387175, -103.258920, -84.484571 Adding box at: x=6 y=11 z=11 Center of solvent box is: -9.387175, -103.258920, -103.258920 Adding box at: x=7 y=0 z=0 Center of solvent box is: -28.161524, 103.258920, 103.258920 Adding box at: x=7 y=0 z=1 Center of solvent box is: -28.161524, 103.258920, 84.484571 Adding box at: x=7 y=0 z=2 Center of solvent box is: -28.161524, 103.258920, 65.710222 Adding box at: x=7 y=0 z=3 Center of solvent box is: -28.161524, 103.258920, 46.935873 Adding box at: x=7 y=0 z=4 Center of solvent box is: -28.161524, 103.258920, 28.161524 Adding box at: x=7 y=0 z=5 Center of solvent box is: -28.161524, 103.258920, 9.387175 Adding box at: x=7 y=0 z=6 Center of solvent box is: -28.161524, 103.258920, -9.387175 Adding box at: x=7 y=0 z=7 Center of solvent box is: -28.161524, 103.258920, -28.161524 Adding box at: x=7 y=0 z=8 Center of solvent box is: -28.161524, 103.258920, -46.935873 Adding box at: x=7 y=0 z=9 Center of solvent box is: -28.161524, 103.258920, -65.710222 Adding box at: x=7 y=0 z=10 Center of solvent box is: -28.161524, 103.258920, -84.484571 Adding box at: x=7 y=0 z=11 Center of solvent box is: -28.161524, 103.258920, -103.258920 Adding box at: x=7 y=1 z=0 Center of solvent box is: -28.161524, 84.484571, 103.258920 Adding box at: x=7 y=1 z=1 Center of solvent box is: -28.161524, 84.484571, 84.484571 Adding box at: x=7 y=1 z=2 Center of solvent box is: -28.161524, 84.484571, 65.710222 Adding box at: x=7 y=1 z=3 Center of solvent box is: -28.161524, 84.484571, 46.935873 Adding box at: x=7 y=1 z=4 Center of solvent box is: -28.161524, 84.484571, 28.161524 Adding box at: x=7 y=1 z=5 Center of solvent box is: -28.161524, 84.484571, 9.387175 Adding box at: x=7 y=1 z=6 Center of solvent box is: -28.161524, 84.484571, -9.387175 Adding box at: x=7 y=1 z=7 Center of solvent box is: -28.161524, 84.484571, -28.161524 Adding box at: x=7 y=1 z=8 Center of solvent box is: -28.161524, 84.484571, -46.935873 Adding box at: x=7 y=1 z=9 Center of solvent box is: -28.161524, 84.484571, -65.710222 Adding box at: x=7 y=1 z=10 Center of solvent box is: -28.161524, 84.484571, -84.484571 Adding box at: x=7 y=1 z=11 Center of solvent box is: -28.161524, 84.484571, -103.258920 Adding box at: x=7 y=2 z=0 Center of solvent box is: -28.161524, 65.710222, 103.258920 Adding box at: x=7 y=2 z=1 Center of solvent box is: -28.161524, 65.710222, 84.484571 Adding box at: x=7 y=2 z=2 Center of solvent box is: -28.161524, 65.710222, 65.710222 Adding box at: x=7 y=2 z=3 Center of solvent box is: -28.161524, 65.710222, 46.935873 Adding box at: x=7 y=2 z=4 Center of solvent box is: -28.161524, 65.710222, 28.161524 Adding box at: x=7 y=2 z=5 Center of solvent box is: -28.161524, 65.710222, 9.387175 Adding box at: x=7 y=2 z=6 Center of solvent box is: -28.161524, 65.710222, -9.387175 Adding box at: x=7 y=2 z=7 Center of solvent box is: -28.161524, 65.710222, -28.161524 Adding box at: x=7 y=2 z=8 Center of solvent box is: -28.161524, 65.710222, -46.935873 Adding box at: x=7 y=2 z=9 Center of solvent box is: -28.161524, 65.710222, -65.710222 Adding box at: x=7 y=2 z=10 Center of solvent box is: -28.161524, 65.710222, -84.484571 Adding box at: x=7 y=2 z=11 Center of solvent box is: -28.161524, 65.710222, -103.258920 Adding box at: x=7 y=3 z=0 Center of solvent box is: -28.161524, 46.935873, 103.258920 Adding box at: x=7 y=3 z=1 Center of solvent box is: -28.161524, 46.935873, 84.484571 Adding box at: x=7 y=3 z=2 Center of solvent box is: -28.161524, 46.935873, 65.710222 Adding box at: x=7 y=3 z=3 Center of solvent box is: -28.161524, 46.935873, 46.935873 Adding box at: x=7 y=3 z=4 Center of solvent box is: -28.161524, 46.935873, 28.161524 Adding box at: x=7 y=3 z=5 Center of solvent box is: -28.161524, 46.935873, 9.387175 Adding box at: x=7 y=3 z=6 Center of solvent box is: -28.161524, 46.935873, -9.387175 Adding box at: x=7 y=3 z=7 Center of solvent box is: -28.161524, 46.935873, -28.161524 Adding box at: x=7 y=3 z=8 Center of solvent box is: -28.161524, 46.935873, -46.935873 Adding box at: x=7 y=3 z=9 Center of solvent box is: -28.161524, 46.935873, -65.710222 Adding box at: x=7 y=3 z=10 Center of solvent box is: -28.161524, 46.935873, -84.484571 Adding box at: x=7 y=3 z=11 Center of solvent box is: -28.161524, 46.935873, -103.258920 Adding box at: x=7 y=4 z=0 Center of solvent box is: -28.161524, 28.161524, 103.258920 Adding box at: x=7 y=4 z=1 Center of solvent box is: -28.161524, 28.161524, 84.484571 Adding box at: x=7 y=4 z=2 Center of solvent box is: -28.161524, 28.161524, 65.710222 Adding box at: x=7 y=4 z=3 Center of solvent box is: -28.161524, 28.161524, 46.935873 Adding box at: x=7 y=4 z=4 Center of solvent box is: -28.161524, 28.161524, 28.161524 Adding box at: x=7 y=4 z=5 Center of solvent box is: -28.161524, 28.161524, 9.387175 Adding box at: x=7 y=4 z=6 Center of solvent box is: -28.161524, 28.161524, -9.387175 Adding box at: x=7 y=4 z=7 Center of solvent box is: -28.161524, 28.161524, -28.161524 Adding box at: x=7 y=4 z=8 Center of solvent box is: -28.161524, 28.161524, -46.935873 Adding box at: x=7 y=4 z=9 Center of solvent box is: -28.161524, 28.161524, -65.710222 Adding box at: x=7 y=4 z=10 Center of solvent box is: -28.161524, 28.161524, -84.484571 Adding box at: x=7 y=4 z=11 Center of solvent box is: -28.161524, 28.161524, -103.258920 Adding box at: x=7 y=5 z=0 Center of solvent box is: -28.161524, 9.387175, 103.258920 Adding box at: x=7 y=5 z=1 Center of solvent box is: -28.161524, 9.387175, 84.484571 Adding box at: x=7 y=5 z=2 Center of solvent box is: -28.161524, 9.387175, 65.710222 Adding box at: x=7 y=5 z=3 Center of solvent box is: -28.161524, 9.387175, 46.935873 Adding box at: x=7 y=5 z=4 Center of solvent box is: -28.161524, 9.387175, 28.161524 Adding box at: x=7 y=5 z=5 Center of solvent box is: -28.161524, 9.387175, 9.387175 Adding box at: x=7 y=5 z=6 Center of solvent box is: -28.161524, 9.387175, -9.387175 Adding box at: x=7 y=5 z=7 Center of solvent box is: -28.161524, 9.387175, -28.161524 Adding box at: x=7 y=5 z=8 Center of solvent box is: -28.161524, 9.387175, -46.935873 Adding box at: x=7 y=5 z=9 Center of solvent box is: -28.161524, 9.387175, -65.710222 Adding box at: x=7 y=5 z=10 Center of solvent box is: -28.161524, 9.387175, -84.484571 Adding box at: x=7 y=5 z=11 Center of solvent box is: -28.161524, 9.387175, -103.258920 Adding box at: x=7 y=6 z=0 Center of solvent box is: -28.161524, -9.387175, 103.258920 Adding box at: x=7 y=6 z=1 Center of solvent box is: -28.161524, -9.387175, 84.484571 Adding box at: x=7 y=6 z=2 Center of solvent box is: -28.161524, -9.387175, 65.710222 Adding box at: x=7 y=6 z=3 Center of solvent box is: -28.161524, -9.387175, 46.935873 Adding box at: x=7 y=6 z=4 Center of solvent box is: -28.161524, -9.387175, 28.161524 Adding box at: x=7 y=6 z=5 Center of solvent box is: -28.161524, -9.387175, 9.387175 Adding box at: x=7 y=6 z=6 Center of solvent box is: -28.161524, -9.387175, -9.387175 Adding box at: x=7 y=6 z=7 Center of solvent box is: -28.161524, -9.387175, -28.161524 Adding box at: x=7 y=6 z=8 Center of solvent box is: -28.161524, -9.387175, -46.935873 Adding box at: x=7 y=6 z=9 Center of solvent box is: -28.161524, -9.387175, -65.710222 Adding box at: x=7 y=6 z=10 Center of solvent box is: -28.161524, -9.387175, -84.484571 Adding box at: x=7 y=6 z=11 Center of solvent box is: -28.161524, -9.387175, -103.258920 Adding box at: x=7 y=7 z=0 Center of solvent box is: -28.161524, -28.161524, 103.258920 Adding box at: x=7 y=7 z=1 Center of solvent box is: -28.161524, -28.161524, 84.484571 Adding box at: x=7 y=7 z=2 Center of solvent box is: -28.161524, -28.161524, 65.710222 Adding box at: x=7 y=7 z=3 Center of solvent box is: -28.161524, -28.161524, 46.935873 Adding box at: x=7 y=7 z=4 Center of solvent box is: -28.161524, -28.161524, 28.161524 Adding box at: x=7 y=7 z=5 Center of solvent box is: -28.161524, -28.161524, 9.387175 Adding box at: x=7 y=7 z=6 Center of solvent box is: -28.161524, -28.161524, -9.387175 Adding box at: x=7 y=7 z=7 Center of solvent box is: -28.161524, -28.161524, -28.161524 Adding box at: x=7 y=7 z=8 Center of solvent box is: -28.161524, -28.161524, -46.935873 Adding box at: x=7 y=7 z=9 Center of solvent box is: -28.161524, -28.161524, -65.710222 Adding box at: x=7 y=7 z=10 Center of solvent box is: -28.161524, -28.161524, -84.484571 Adding box at: x=7 y=7 z=11 Center of solvent box is: -28.161524, -28.161524, -103.258920 Adding box at: x=7 y=8 z=0 Center of solvent box is: -28.161524, -46.935873, 103.258920 Adding box at: x=7 y=8 z=1 Center of solvent box is: -28.161524, -46.935873, 84.484571 Adding box at: x=7 y=8 z=2 Center of solvent box is: -28.161524, -46.935873, 65.710222 Adding box at: x=7 y=8 z=3 Center of solvent box is: -28.161524, -46.935873, 46.935873 Adding box at: x=7 y=8 z=4 Center of solvent box is: -28.161524, -46.935873, 28.161524 Adding box at: x=7 y=8 z=5 Center of solvent box is: -28.161524, -46.935873, 9.387175 Adding box at: x=7 y=8 z=6 Center of solvent box is: -28.161524, -46.935873, -9.387175 Adding box at: x=7 y=8 z=7 Center of solvent box is: -28.161524, -46.935873, -28.161524 Adding box at: x=7 y=8 z=8 Center of solvent box is: -28.161524, -46.935873, -46.935873 Adding box at: x=7 y=8 z=9 Center of solvent box is: -28.161524, -46.935873, -65.710222 Adding box at: x=7 y=8 z=10 Center of solvent box is: -28.161524, -46.935873, -84.484571 Adding box at: x=7 y=8 z=11 Center of solvent box is: -28.161524, -46.935873, -103.258920 Adding box at: x=7 y=9 z=0 Center of solvent box is: -28.161524, -65.710222, 103.258920 Adding box at: x=7 y=9 z=1 Center of solvent box is: -28.161524, -65.710222, 84.484571 Adding box at: x=7 y=9 z=2 Center of solvent box is: -28.161524, -65.710222, 65.710222 Adding box at: x=7 y=9 z=3 Center of solvent box is: -28.161524, -65.710222, 46.935873 Adding box at: x=7 y=9 z=4 Center of solvent box is: -28.161524, -65.710222, 28.161524 Adding box at: x=7 y=9 z=5 Center of solvent box is: -28.161524, -65.710222, 9.387175 Adding box at: x=7 y=9 z=6 Center of solvent box is: -28.161524, -65.710222, -9.387175 Adding box at: x=7 y=9 z=7 Center of solvent box is: -28.161524, -65.710222, -28.161524 Adding box at: x=7 y=9 z=8 Center of solvent box is: -28.161524, -65.710222, -46.935873 Adding box at: x=7 y=9 z=9 Center of solvent box is: -28.161524, -65.710222, -65.710222 Adding box at: x=7 y=9 z=10 Center of solvent box is: -28.161524, -65.710222, -84.484571 Adding box at: x=7 y=9 z=11 Center of solvent box is: -28.161524, -65.710222, -103.258920 Adding box at: x=7 y=10 z=0 Center of solvent box is: -28.161524, -84.484571, 103.258920 Adding box at: x=7 y=10 z=1 Center of solvent box is: -28.161524, -84.484571, 84.484571 Adding box at: x=7 y=10 z=2 Center of solvent box is: -28.161524, -84.484571, 65.710222 Adding box at: x=7 y=10 z=3 Center of solvent box is: -28.161524, -84.484571, 46.935873 Adding box at: x=7 y=10 z=4 Center of solvent box is: -28.161524, -84.484571, 28.161524 Adding box at: x=7 y=10 z=5 Center of solvent box is: -28.161524, -84.484571, 9.387175 Adding box at: x=7 y=10 z=6 Center of solvent box is: -28.161524, -84.484571, -9.387175 Adding box at: x=7 y=10 z=7 Center of solvent box is: -28.161524, -84.484571, -28.161524 Adding box at: x=7 y=10 z=8 Center of solvent box is: -28.161524, -84.484571, -46.935873 Adding box at: x=7 y=10 z=9 Center of solvent box is: -28.161524, -84.484571, -65.710222 Adding box at: x=7 y=10 z=10 Center of solvent box is: -28.161524, -84.484571, -84.484571 Adding box at: x=7 y=10 z=11 Center of solvent box is: -28.161524, -84.484571, -103.258920 Adding box at: x=7 y=11 z=0 Center of solvent box is: -28.161524, -103.258920, 103.258920 Adding box at: x=7 y=11 z=1 Center of solvent box is: -28.161524, -103.258920, 84.484571 Adding box at: x=7 y=11 z=2 Center of solvent box is: -28.161524, -103.258920, 65.710222 Adding box at: x=7 y=11 z=3 Center of solvent box is: -28.161524, -103.258920, 46.935873 Adding box at: x=7 y=11 z=4 Center of solvent box is: -28.161524, -103.258920, 28.161524 Adding box at: x=7 y=11 z=5 Center of solvent box is: -28.161524, -103.258920, 9.387175 Adding box at: x=7 y=11 z=6 Center of solvent box is: -28.161524, -103.258920, -9.387175 Adding box at: x=7 y=11 z=7 Center of solvent box is: -28.161524, -103.258920, -28.161524 Adding box at: x=7 y=11 z=8 Center of solvent box is: -28.161524, -103.258920, -46.935873 Adding box at: x=7 y=11 z=9 Center of solvent box is: -28.161524, -103.258920, -65.710222 Adding box at: x=7 y=11 z=10 Center of solvent box is: -28.161524, -103.258920, -84.484571 Adding box at: x=7 y=11 z=11 Center of solvent box is: -28.161524, -103.258920, -103.258920 Adding box at: x=8 y=0 z=0 Center of solvent box is: -46.935873, 103.258920, 103.258920 Adding box at: x=8 y=0 z=1 Center of solvent box is: -46.935873, 103.258920, 84.484571 Adding box at: x=8 y=0 z=2 Center of solvent box is: -46.935873, 103.258920, 65.710222 Adding box at: x=8 y=0 z=3 Center of solvent box is: -46.935873, 103.258920, 46.935873 Adding box at: x=8 y=0 z=4 Center of solvent box is: -46.935873, 103.258920, 28.161524 Adding box at: x=8 y=0 z=5 Center of solvent box is: -46.935873, 103.258920, 9.387175 Adding box at: x=8 y=0 z=6 Center of solvent box is: -46.935873, 103.258920, -9.387175 Adding box at: x=8 y=0 z=7 Center of solvent box is: -46.935873, 103.258920, -28.161524 Adding box at: x=8 y=0 z=8 Center of solvent box is: -46.935873, 103.258920, -46.935873 Adding box at: x=8 y=0 z=9 Center of solvent box is: -46.935873, 103.258920, -65.710222 Adding box at: x=8 y=0 z=10 Center of solvent box is: -46.935873, 103.258920, -84.484571 Adding box at: x=8 y=0 z=11 Center of solvent box is: -46.935873, 103.258920, -103.258920 Adding box at: x=8 y=1 z=0 Center of solvent box is: -46.935873, 84.484571, 103.258920 Adding box at: x=8 y=1 z=1 Center of solvent box is: -46.935873, 84.484571, 84.484571 Adding box at: x=8 y=1 z=2 Center of solvent box is: -46.935873, 84.484571, 65.710222 Adding box at: x=8 y=1 z=3 Center of solvent box is: -46.935873, 84.484571, 46.935873 Adding box at: x=8 y=1 z=4 Center of solvent box is: -46.935873, 84.484571, 28.161524 Adding box at: x=8 y=1 z=5 Center of solvent box is: -46.935873, 84.484571, 9.387175 Adding box at: x=8 y=1 z=6 Center of solvent box is: -46.935873, 84.484571, -9.387175 Adding box at: x=8 y=1 z=7 Center of solvent box is: -46.935873, 84.484571, -28.161524 Adding box at: x=8 y=1 z=8 Center of solvent box is: -46.935873, 84.484571, -46.935873 Adding box at: x=8 y=1 z=9 Center of solvent box is: -46.935873, 84.484571, -65.710222 Adding box at: x=8 y=1 z=10 Center of solvent box is: -46.935873, 84.484571, -84.484571 Adding box at: x=8 y=1 z=11 Center of solvent box is: -46.935873, 84.484571, -103.258920 Adding box at: x=8 y=2 z=0 Center of solvent box is: -46.935873, 65.710222, 103.258920 Adding box at: x=8 y=2 z=1 Center of solvent box is: -46.935873, 65.710222, 84.484571 Adding box at: x=8 y=2 z=2 Center of solvent box is: -46.935873, 65.710222, 65.710222 Adding box at: x=8 y=2 z=3 Center of solvent box is: -46.935873, 65.710222, 46.935873 Adding box at: x=8 y=2 z=4 Center of solvent box is: -46.935873, 65.710222, 28.161524 Adding box at: x=8 y=2 z=5 Center of solvent box is: -46.935873, 65.710222, 9.387175 Adding box at: x=8 y=2 z=6 Center of solvent box is: -46.935873, 65.710222, -9.387175 Adding box at: x=8 y=2 z=7 Center of solvent box is: -46.935873, 65.710222, -28.161524 Adding box at: x=8 y=2 z=8 Center of solvent box is: -46.935873, 65.710222, -46.935873 Adding box at: x=8 y=2 z=9 Center of solvent box is: -46.935873, 65.710222, -65.710222 Adding box at: x=8 y=2 z=10 Center of solvent box is: -46.935873, 65.710222, -84.484571 Adding box at: x=8 y=2 z=11 Center of solvent box is: -46.935873, 65.710222, -103.258920 Adding box at: x=8 y=3 z=0 Center of solvent box is: -46.935873, 46.935873, 103.258920 Adding box at: x=8 y=3 z=1 Center of solvent box is: -46.935873, 46.935873, 84.484571 Adding box at: x=8 y=3 z=2 Center of solvent box is: -46.935873, 46.935873, 65.710222 Adding box at: x=8 y=3 z=3 Center of solvent box is: -46.935873, 46.935873, 46.935873 Adding box at: x=8 y=3 z=4 Center of solvent box is: -46.935873, 46.935873, 28.161524 Adding box at: x=8 y=3 z=5 Center of solvent box is: -46.935873, 46.935873, 9.387175 Adding box at: x=8 y=3 z=6 Center of solvent box is: -46.935873, 46.935873, -9.387175 Adding box at: x=8 y=3 z=7 Center of solvent box is: -46.935873, 46.935873, -28.161524 Adding box at: x=8 y=3 z=8 Center of solvent box is: -46.935873, 46.935873, -46.935873 Adding box at: x=8 y=3 z=9 Center of solvent box is: -46.935873, 46.935873, -65.710222 Adding box at: x=8 y=3 z=10 Center of solvent box is: -46.935873, 46.935873, -84.484571 Adding box at: x=8 y=3 z=11 Center of solvent box is: -46.935873, 46.935873, -103.258920 Adding box at: x=8 y=4 z=0 Center of solvent box is: -46.935873, 28.161524, 103.258920 Adding box at: x=8 y=4 z=1 Center of solvent box is: -46.935873, 28.161524, 84.484571 Adding box at: x=8 y=4 z=2 Center of solvent box is: -46.935873, 28.161524, 65.710222 Adding box at: x=8 y=4 z=3 Center of solvent box is: -46.935873, 28.161524, 46.935873 Adding box at: x=8 y=4 z=4 Center of solvent box is: -46.935873, 28.161524, 28.161524 Adding box at: x=8 y=4 z=5 Center of solvent box is: -46.935873, 28.161524, 9.387175 Adding box at: x=8 y=4 z=6 Center of solvent box is: -46.935873, 28.161524, -9.387175 Adding box at: x=8 y=4 z=7 Center of solvent box is: -46.935873, 28.161524, -28.161524 Adding box at: x=8 y=4 z=8 Center of solvent box is: -46.935873, 28.161524, -46.935873 Adding box at: x=8 y=4 z=9 Center of solvent box is: -46.935873, 28.161524, -65.710222 Adding box at: x=8 y=4 z=10 Center of solvent box is: -46.935873, 28.161524, -84.484571 Adding box at: x=8 y=4 z=11 Center of solvent box is: -46.935873, 28.161524, -103.258920 Adding box at: x=8 y=5 z=0 Center of solvent box is: -46.935873, 9.387175, 103.258920 Adding box at: x=8 y=5 z=1 Center of solvent box is: -46.935873, 9.387175, 84.484571 Adding box at: x=8 y=5 z=2 Center of solvent box is: -46.935873, 9.387175, 65.710222 Adding box at: x=8 y=5 z=3 Center of solvent box is: -46.935873, 9.387175, 46.935873 Adding box at: x=8 y=5 z=4 Center of solvent box is: -46.935873, 9.387175, 28.161524 Adding box at: x=8 y=5 z=5 Center of solvent box is: -46.935873, 9.387175, 9.387175 Adding box at: x=8 y=5 z=6 Center of solvent box is: -46.935873, 9.387175, -9.387175 Adding box at: x=8 y=5 z=7 Center of solvent box is: -46.935873, 9.387175, -28.161524 Adding box at: x=8 y=5 z=8 Center of solvent box is: -46.935873, 9.387175, -46.935873 Adding box at: x=8 y=5 z=9 Center of solvent box is: -46.935873, 9.387175, -65.710222 Adding box at: x=8 y=5 z=10 Center of solvent box is: -46.935873, 9.387175, -84.484571 Adding box at: x=8 y=5 z=11 Center of solvent box is: -46.935873, 9.387175, -103.258920 Adding box at: x=8 y=6 z=0 Center of solvent box is: -46.935873, -9.387175, 103.258920 Adding box at: x=8 y=6 z=1 Center of solvent box is: -46.935873, -9.387175, 84.484571 Adding box at: x=8 y=6 z=2 Center of solvent box is: -46.935873, -9.387175, 65.710222 Adding box at: x=8 y=6 z=3 Center of solvent box is: -46.935873, -9.387175, 46.935873 Adding box at: x=8 y=6 z=4 Center of solvent box is: -46.935873, -9.387175, 28.161524 Adding box at: x=8 y=6 z=5 Center of solvent box is: -46.935873, -9.387175, 9.387175 Adding box at: x=8 y=6 z=6 Center of solvent box is: -46.935873, -9.387175, -9.387175 Adding box at: x=8 y=6 z=7 Center of solvent box is: -46.935873, -9.387175, -28.161524 Adding box at: x=8 y=6 z=8 Center of solvent box is: -46.935873, -9.387175, -46.935873 Adding box at: x=8 y=6 z=9 Center of solvent box is: -46.935873, -9.387175, -65.710222 Adding box at: x=8 y=6 z=10 Center of solvent box is: -46.935873, -9.387175, -84.484571 Adding box at: x=8 y=6 z=11 Center of solvent box is: -46.935873, -9.387175, -103.258920 Adding box at: x=8 y=7 z=0 Center of solvent box is: -46.935873, -28.161524, 103.258920 Adding box at: x=8 y=7 z=1 Center of solvent box is: -46.935873, -28.161524, 84.484571 Adding box at: x=8 y=7 z=2 Center of solvent box is: -46.935873, -28.161524, 65.710222 Adding box at: x=8 y=7 z=3 Center of solvent box is: -46.935873, -28.161524, 46.935873 Adding box at: x=8 y=7 z=4 Center of solvent box is: -46.935873, -28.161524, 28.161524 Adding box at: x=8 y=7 z=5 Center of solvent box is: -46.935873, -28.161524, 9.387175 Adding box at: x=8 y=7 z=6 Center of solvent box is: -46.935873, -28.161524, -9.387175 Adding box at: x=8 y=7 z=7 Center of solvent box is: -46.935873, -28.161524, -28.161524 Adding box at: x=8 y=7 z=8 Center of solvent box is: -46.935873, -28.161524, -46.935873 Adding box at: x=8 y=7 z=9 Center of solvent box is: -46.935873, -28.161524, -65.710222 Adding box at: x=8 y=7 z=10 Center of solvent box is: -46.935873, -28.161524, -84.484571 Adding box at: x=8 y=7 z=11 Center of solvent box is: -46.935873, -28.161524, -103.258920 Adding box at: x=8 y=8 z=0 Center of solvent box is: -46.935873, -46.935873, 103.258920 Adding box at: x=8 y=8 z=1 Center of solvent box is: -46.935873, -46.935873, 84.484571 Adding box at: x=8 y=8 z=2 Center of solvent box is: -46.935873, -46.935873, 65.710222 Adding box at: x=8 y=8 z=3 Center of solvent box is: -46.935873, -46.935873, 46.935873 Adding box at: x=8 y=8 z=4 Center of solvent box is: -46.935873, -46.935873, 28.161524 Adding box at: x=8 y=8 z=5 Center of solvent box is: -46.935873, -46.935873, 9.387175 Adding box at: x=8 y=8 z=6 Center of solvent box is: -46.935873, -46.935873, -9.387175 Adding box at: x=8 y=8 z=7 Center of solvent box is: -46.935873, -46.935873, -28.161524 Adding box at: x=8 y=8 z=8 Center of solvent box is: -46.935873, -46.935873, -46.935873 Adding box at: x=8 y=8 z=9 Center of solvent box is: -46.935873, -46.935873, -65.710222 Adding box at: x=8 y=8 z=10 Center of solvent box is: -46.935873, -46.935873, -84.484571 Adding box at: x=8 y=8 z=11 Center of solvent box is: -46.935873, -46.935873, -103.258920 Adding box at: x=8 y=9 z=0 Center of solvent box is: -46.935873, -65.710222, 103.258920 Adding box at: x=8 y=9 z=1 Center of solvent box is: -46.935873, -65.710222, 84.484571 Adding box at: x=8 y=9 z=2 Center of solvent box is: -46.935873, -65.710222, 65.710222 Adding box at: x=8 y=9 z=3 Center of solvent box is: -46.935873, -65.710222, 46.935873 Adding box at: x=8 y=9 z=4 Center of solvent box is: -46.935873, -65.710222, 28.161524 Adding box at: x=8 y=9 z=5 Center of solvent box is: -46.935873, -65.710222, 9.387175 Adding box at: x=8 y=9 z=6 Center of solvent box is: -46.935873, -65.710222, -9.387175 Adding box at: x=8 y=9 z=7 Center of solvent box is: -46.935873, -65.710222, -28.161524 Adding box at: x=8 y=9 z=8 Center of solvent box is: -46.935873, -65.710222, -46.935873 Adding box at: x=8 y=9 z=9 Center of solvent box is: -46.935873, -65.710222, -65.710222 Adding box at: x=8 y=9 z=10 Center of solvent box is: -46.935873, -65.710222, -84.484571 Adding box at: x=8 y=9 z=11 Center of solvent box is: -46.935873, -65.710222, -103.258920 Adding box at: x=8 y=10 z=0 Center of solvent box is: -46.935873, -84.484571, 103.258920 Adding box at: x=8 y=10 z=1 Center of solvent box is: -46.935873, -84.484571, 84.484571 Adding box at: x=8 y=10 z=2 Center of solvent box is: -46.935873, -84.484571, 65.710222 Adding box at: x=8 y=10 z=3 Center of solvent box is: -46.935873, -84.484571, 46.935873 Adding box at: x=8 y=10 z=4 Center of solvent box is: -46.935873, -84.484571, 28.161524 Adding box at: x=8 y=10 z=5 Center of solvent box is: -46.935873, -84.484571, 9.387175 Adding box at: x=8 y=10 z=6 Center of solvent box is: -46.935873, -84.484571, -9.387175 Adding box at: x=8 y=10 z=7 Center of solvent box is: -46.935873, -84.484571, -28.161524 Adding box at: x=8 y=10 z=8 Center of solvent box is: -46.935873, -84.484571, -46.935873 Adding box at: x=8 y=10 z=9 Center of solvent box is: -46.935873, -84.484571, -65.710222 Adding box at: x=8 y=10 z=10 Center of solvent box is: -46.935873, -84.484571, -84.484571 Adding box at: x=8 y=10 z=11 Center of solvent box is: -46.935873, -84.484571, -103.258920 Adding box at: x=8 y=11 z=0 Center of solvent box is: -46.935873, -103.258920, 103.258920 Adding box at: x=8 y=11 z=1 Center of solvent box is: -46.935873, -103.258920, 84.484571 Adding box at: x=8 y=11 z=2 Center of solvent box is: -46.935873, -103.258920, 65.710222 Adding box at: x=8 y=11 z=3 Center of solvent box is: -46.935873, -103.258920, 46.935873 Adding box at: x=8 y=11 z=4 Center of solvent box is: -46.935873, -103.258920, 28.161524 Adding box at: x=8 y=11 z=5 Center of solvent box is: -46.935873, -103.258920, 9.387175 Adding box at: x=8 y=11 z=6 Center of solvent box is: -46.935873, -103.258920, -9.387175 Adding box at: x=8 y=11 z=7 Center of solvent box is: -46.935873, -103.258920, -28.161524 Adding box at: x=8 y=11 z=8 Center of solvent box is: -46.935873, -103.258920, -46.935873 Adding box at: x=8 y=11 z=9 Center of solvent box is: -46.935873, -103.258920, -65.710222 Adding box at: x=8 y=11 z=10 Center of solvent box is: -46.935873, -103.258920, -84.484571 Adding box at: x=8 y=11 z=11 Center of solvent box is: -46.935873, -103.258920, -103.258920 Adding box at: x=9 y=0 z=0 Center of solvent box is: -65.710222, 103.258920, 103.258920 Adding box at: x=9 y=0 z=1 Center of solvent box is: -65.710222, 103.258920, 84.484571 Adding box at: x=9 y=0 z=2 Center of solvent box is: -65.710222, 103.258920, 65.710222 Adding box at: x=9 y=0 z=3 Center of solvent box is: -65.710222, 103.258920, 46.935873 Adding box at: x=9 y=0 z=4 Center of solvent box is: -65.710222, 103.258920, 28.161524 Adding box at: x=9 y=0 z=5 Center of solvent box is: -65.710222, 103.258920, 9.387175 Adding box at: x=9 y=0 z=6 Center of solvent box is: -65.710222, 103.258920, -9.387175 Adding box at: x=9 y=0 z=7 Center of solvent box is: -65.710222, 103.258920, -28.161524 Adding box at: x=9 y=0 z=8 Center of solvent box is: -65.710222, 103.258920, -46.935873 Adding box at: x=9 y=0 z=9 Center of solvent box is: -65.710222, 103.258920, -65.710222 Adding box at: x=9 y=0 z=10 Center of solvent box is: -65.710222, 103.258920, -84.484571 Adding box at: x=9 y=0 z=11 Center of solvent box is: -65.710222, 103.258920, -103.258920 Adding box at: x=9 y=1 z=0 Center of solvent box is: -65.710222, 84.484571, 103.258920 Adding box at: x=9 y=1 z=1 Center of solvent box is: -65.710222, 84.484571, 84.484571 Adding box at: x=9 y=1 z=2 Center of solvent box is: -65.710222, 84.484571, 65.710222 Adding box at: x=9 y=1 z=3 Center of solvent box is: -65.710222, 84.484571, 46.935873 Adding box at: x=9 y=1 z=4 Center of solvent box is: -65.710222, 84.484571, 28.161524 Adding box at: x=9 y=1 z=5 Center of solvent box is: -65.710222, 84.484571, 9.387175 Adding box at: x=9 y=1 z=6 Center of solvent box is: -65.710222, 84.484571, -9.387175 Adding box at: x=9 y=1 z=7 Center of solvent box is: -65.710222, 84.484571, -28.161524 Adding box at: x=9 y=1 z=8 Center of solvent box is: -65.710222, 84.484571, -46.935873 Adding box at: x=9 y=1 z=9 Center of solvent box is: -65.710222, 84.484571, -65.710222 Adding box at: x=9 y=1 z=10 Center of solvent box is: -65.710222, 84.484571, -84.484571 Adding box at: x=9 y=1 z=11 Center of solvent box is: -65.710222, 84.484571, -103.258920 Adding box at: x=9 y=2 z=0 Center of solvent box is: -65.710222, 65.710222, 103.258920 Adding box at: x=9 y=2 z=1 Center of solvent box is: -65.710222, 65.710222, 84.484571 Adding box at: x=9 y=2 z=2 Center of solvent box is: -65.710222, 65.710222, 65.710222 Adding box at: x=9 y=2 z=3 Center of solvent box is: -65.710222, 65.710222, 46.935873 Adding box at: x=9 y=2 z=4 Center of solvent box is: -65.710222, 65.710222, 28.161524 Adding box at: x=9 y=2 z=5 Center of solvent box is: -65.710222, 65.710222, 9.387175 Adding box at: x=9 y=2 z=6 Center of solvent box is: -65.710222, 65.710222, -9.387175 Adding box at: x=9 y=2 z=7 Center of solvent box is: -65.710222, 65.710222, -28.161524 Adding box at: x=9 y=2 z=8 Center of solvent box is: -65.710222, 65.710222, -46.935873 Adding box at: x=9 y=2 z=9 Center of solvent box is: -65.710222, 65.710222, -65.710222 Adding box at: x=9 y=2 z=10 Center of solvent box is: -65.710222, 65.710222, -84.484571 Adding box at: x=9 y=2 z=11 Center of solvent box is: -65.710222, 65.710222, -103.258920 Adding box at: x=9 y=3 z=0 Center of solvent box is: -65.710222, 46.935873, 103.258920 Adding box at: x=9 y=3 z=1 Center of solvent box is: -65.710222, 46.935873, 84.484571 Adding box at: x=9 y=3 z=2 Center of solvent box is: -65.710222, 46.935873, 65.710222 Adding box at: x=9 y=3 z=3 Center of solvent box is: -65.710222, 46.935873, 46.935873 Adding box at: x=9 y=3 z=4 Center of solvent box is: -65.710222, 46.935873, 28.161524 Adding box at: x=9 y=3 z=5 Center of solvent box is: -65.710222, 46.935873, 9.387175 Adding box at: x=9 y=3 z=6 Center of solvent box is: -65.710222, 46.935873, -9.387175 Adding box at: x=9 y=3 z=7 Center of solvent box is: -65.710222, 46.935873, -28.161524 Adding box at: x=9 y=3 z=8 Center of solvent box is: -65.710222, 46.935873, -46.935873 Adding box at: x=9 y=3 z=9 Center of solvent box is: -65.710222, 46.935873, -65.710222 Adding box at: x=9 y=3 z=10 Center of solvent box is: -65.710222, 46.935873, -84.484571 Adding box at: x=9 y=3 z=11 Center of solvent box is: -65.710222, 46.935873, -103.258920 Adding box at: x=9 y=4 z=0 Center of solvent box is: -65.710222, 28.161524, 103.258920 Adding box at: x=9 y=4 z=1 Center of solvent box is: -65.710222, 28.161524, 84.484571 Adding box at: x=9 y=4 z=2 Center of solvent box is: -65.710222, 28.161524, 65.710222 Adding box at: x=9 y=4 z=3 Center of solvent box is: -65.710222, 28.161524, 46.935873 Adding box at: x=9 y=4 z=4 Center of solvent box is: -65.710222, 28.161524, 28.161524 Adding box at: x=9 y=4 z=5 Center of solvent box is: -65.710222, 28.161524, 9.387175 Adding box at: x=9 y=4 z=6 Center of solvent box is: -65.710222, 28.161524, -9.387175 Adding box at: x=9 y=4 z=7 Center of solvent box is: -65.710222, 28.161524, -28.161524 Adding box at: x=9 y=4 z=8 Center of solvent box is: -65.710222, 28.161524, -46.935873 Adding box at: x=9 y=4 z=9 Center of solvent box is: -65.710222, 28.161524, -65.710222 Adding box at: x=9 y=4 z=10 Center of solvent box is: -65.710222, 28.161524, -84.484571 Adding box at: x=9 y=4 z=11 Center of solvent box is: -65.710222, 28.161524, -103.258920 Adding box at: x=9 y=5 z=0 Center of solvent box is: -65.710222, 9.387175, 103.258920 Adding box at: x=9 y=5 z=1 Center of solvent box is: -65.710222, 9.387175, 84.484571 Adding box at: x=9 y=5 z=2 Center of solvent box is: -65.710222, 9.387175, 65.710222 Adding box at: x=9 y=5 z=3 Center of solvent box is: -65.710222, 9.387175, 46.935873 Adding box at: x=9 y=5 z=4 Center of solvent box is: -65.710222, 9.387175, 28.161524 Adding box at: x=9 y=5 z=5 Center of solvent box is: -65.710222, 9.387175, 9.387175 Adding box at: x=9 y=5 z=6 Center of solvent box is: -65.710222, 9.387175, -9.387175 Adding box at: x=9 y=5 z=7 Center of solvent box is: -65.710222, 9.387175, -28.161524 Adding box at: x=9 y=5 z=8 Center of solvent box is: -65.710222, 9.387175, -46.935873 Adding box at: x=9 y=5 z=9 Center of solvent box is: -65.710222, 9.387175, -65.710222 Adding box at: x=9 y=5 z=10 Center of solvent box is: -65.710222, 9.387175, -84.484571 Adding box at: x=9 y=5 z=11 Center of solvent box is: -65.710222, 9.387175, -103.258920 Adding box at: x=9 y=6 z=0 Center of solvent box is: -65.710222, -9.387175, 103.258920 Adding box at: x=9 y=6 z=1 Center of solvent box is: -65.710222, -9.387175, 84.484571 Adding box at: x=9 y=6 z=2 Center of solvent box is: -65.710222, -9.387175, 65.710222 Adding box at: x=9 y=6 z=3 Center of solvent box is: -65.710222, -9.387175, 46.935873 Adding box at: x=9 y=6 z=4 Center of solvent box is: -65.710222, -9.387175, 28.161524 Adding box at: x=9 y=6 z=5 Center of solvent box is: -65.710222, -9.387175, 9.387175 Adding box at: x=9 y=6 z=6 Center of solvent box is: -65.710222, -9.387175, -9.387175 Adding box at: x=9 y=6 z=7 Center of solvent box is: -65.710222, -9.387175, -28.161524 Adding box at: x=9 y=6 z=8 Center of solvent box is: -65.710222, -9.387175, -46.935873 Adding box at: x=9 y=6 z=9 Center of solvent box is: -65.710222, -9.387175, -65.710222 Adding box at: x=9 y=6 z=10 Center of solvent box is: -65.710222, -9.387175, -84.484571 Adding box at: x=9 y=6 z=11 Center of solvent box is: -65.710222, -9.387175, -103.258920 Adding box at: x=9 y=7 z=0 Center of solvent box is: -65.710222, -28.161524, 103.258920 Adding box at: x=9 y=7 z=1 Center of solvent box is: -65.710222, -28.161524, 84.484571 Adding box at: x=9 y=7 z=2 Center of solvent box is: -65.710222, -28.161524, 65.710222 Adding box at: x=9 y=7 z=3 Center of solvent box is: -65.710222, -28.161524, 46.935873 Adding box at: x=9 y=7 z=4 Center of solvent box is: -65.710222, -28.161524, 28.161524 Adding box at: x=9 y=7 z=5 Center of solvent box is: -65.710222, -28.161524, 9.387175 Adding box at: x=9 y=7 z=6 Center of solvent box is: -65.710222, -28.161524, -9.387175 Adding box at: x=9 y=7 z=7 Center of solvent box is: -65.710222, -28.161524, -28.161524 Adding box at: x=9 y=7 z=8 Center of solvent box is: -65.710222, -28.161524, -46.935873 Adding box at: x=9 y=7 z=9 Center of solvent box is: -65.710222, -28.161524, -65.710222 Adding box at: x=9 y=7 z=10 Center of solvent box is: -65.710222, -28.161524, -84.484571 Adding box at: x=9 y=7 z=11 Center of solvent box is: -65.710222, -28.161524, -103.258920 Adding box at: x=9 y=8 z=0 Center of solvent box is: -65.710222, -46.935873, 103.258920 Adding box at: x=9 y=8 z=1 Center of solvent box is: -65.710222, -46.935873, 84.484571 Adding box at: x=9 y=8 z=2 Center of solvent box is: -65.710222, -46.935873, 65.710222 Adding box at: x=9 y=8 z=3 Center of solvent box is: -65.710222, -46.935873, 46.935873 Adding box at: x=9 y=8 z=4 Center of solvent box is: -65.710222, -46.935873, 28.161524 Adding box at: x=9 y=8 z=5 Center of solvent box is: -65.710222, -46.935873, 9.387175 Adding box at: x=9 y=8 z=6 Center of solvent box is: -65.710222, -46.935873, -9.387175 Adding box at: x=9 y=8 z=7 Center of solvent box is: -65.710222, -46.935873, -28.161524 Adding box at: x=9 y=8 z=8 Center of solvent box is: -65.710222, -46.935873, -46.935873 Adding box at: x=9 y=8 z=9 Center of solvent box is: -65.710222, -46.935873, -65.710222 Adding box at: x=9 y=8 z=10 Center of solvent box is: -65.710222, -46.935873, -84.484571 Adding box at: x=9 y=8 z=11 Center of solvent box is: -65.710222, -46.935873, -103.258920 Adding box at: x=9 y=9 z=0 Center of solvent box is: -65.710222, -65.710222, 103.258920 Adding box at: x=9 y=9 z=1 Center of solvent box is: -65.710222, -65.710222, 84.484571 Adding box at: x=9 y=9 z=2 Center of solvent box is: -65.710222, -65.710222, 65.710222 Adding box at: x=9 y=9 z=3 Center of solvent box is: -65.710222, -65.710222, 46.935873 Adding box at: x=9 y=9 z=4 Center of solvent box is: -65.710222, -65.710222, 28.161524 Adding box at: x=9 y=9 z=5 Center of solvent box is: -65.710222, -65.710222, 9.387175 Adding box at: x=9 y=9 z=6 Center of solvent box is: -65.710222, -65.710222, -9.387175 Adding box at: x=9 y=9 z=7 Center of solvent box is: -65.710222, -65.710222, -28.161524 Adding box at: x=9 y=9 z=8 Center of solvent box is: -65.710222, -65.710222, -46.935873 Adding box at: x=9 y=9 z=9 Center of solvent box is: -65.710222, -65.710222, -65.710222 Adding box at: x=9 y=9 z=10 Center of solvent box is: -65.710222, -65.710222, -84.484571 Adding box at: x=9 y=9 z=11 Center of solvent box is: -65.710222, -65.710222, -103.258920 Adding box at: x=9 y=10 z=0 Center of solvent box is: -65.710222, -84.484571, 103.258920 Adding box at: x=9 y=10 z=1 Center of solvent box is: -65.710222, -84.484571, 84.484571 Adding box at: x=9 y=10 z=2 Center of solvent box is: -65.710222, -84.484571, 65.710222 Adding box at: x=9 y=10 z=3 Center of solvent box is: -65.710222, -84.484571, 46.935873 Adding box at: x=9 y=10 z=4 Center of solvent box is: -65.710222, -84.484571, 28.161524 Adding box at: x=9 y=10 z=5 Center of solvent box is: -65.710222, -84.484571, 9.387175 Adding box at: x=9 y=10 z=6 Center of solvent box is: -65.710222, -84.484571, -9.387175 Adding box at: x=9 y=10 z=7 Center of solvent box is: -65.710222, -84.484571, -28.161524 Adding box at: x=9 y=10 z=8 Center of solvent box is: -65.710222, -84.484571, -46.935873 Adding box at: x=9 y=10 z=9 Center of solvent box is: -65.710222, -84.484571, -65.710222 Adding box at: x=9 y=10 z=10 Center of solvent box is: -65.710222, -84.484571, -84.484571 Adding box at: x=9 y=10 z=11 Center of solvent box is: -65.710222, -84.484571, -103.258920 Adding box at: x=9 y=11 z=0 Center of solvent box is: -65.710222, -103.258920, 103.258920 Adding box at: x=9 y=11 z=1 Center of solvent box is: -65.710222, -103.258920, 84.484571 Adding box at: x=9 y=11 z=2 Center of solvent box is: -65.710222, -103.258920, 65.710222 Adding box at: x=9 y=11 z=3 Center of solvent box is: -65.710222, -103.258920, 46.935873 Adding box at: x=9 y=11 z=4 Center of solvent box is: -65.710222, -103.258920, 28.161524 Adding box at: x=9 y=11 z=5 Center of solvent box is: -65.710222, -103.258920, 9.387175 Adding box at: x=9 y=11 z=6 Center of solvent box is: -65.710222, -103.258920, -9.387175 Adding box at: x=9 y=11 z=7 Center of solvent box is: -65.710222, -103.258920, -28.161524 Adding box at: x=9 y=11 z=8 Center of solvent box is: -65.710222, -103.258920, -46.935873 Adding box at: x=9 y=11 z=9 Center of solvent box is: -65.710222, -103.258920, -65.710222 Adding box at: x=9 y=11 z=10 Center of solvent box is: -65.710222, -103.258920, -84.484571 Adding box at: x=9 y=11 z=11 Center of solvent box is: -65.710222, -103.258920, -103.258920 Adding box at: x=10 y=0 z=0 Center of solvent box is: -84.484571, 103.258920, 103.258920 Adding box at: x=10 y=0 z=1 Center of solvent box is: -84.484571, 103.258920, 84.484571 Adding box at: x=10 y=0 z=2 Center of solvent box is: -84.484571, 103.258920, 65.710222 Adding box at: x=10 y=0 z=3 Center of solvent box is: -84.484571, 103.258920, 46.935873 Adding box at: x=10 y=0 z=4 Center of solvent box is: -84.484571, 103.258920, 28.161524 Adding box at: x=10 y=0 z=5 Center of solvent box is: -84.484571, 103.258920, 9.387175 Adding box at: x=10 y=0 z=6 Center of solvent box is: -84.484571, 103.258920, -9.387175 Adding box at: x=10 y=0 z=7 Center of solvent box is: -84.484571, 103.258920, -28.161524 Adding box at: x=10 y=0 z=8 Center of solvent box is: -84.484571, 103.258920, -46.935873 Adding box at: x=10 y=0 z=9 Center of solvent box is: -84.484571, 103.258920, -65.710222 Adding box at: x=10 y=0 z=10 Center of solvent box is: -84.484571, 103.258920, -84.484571 Adding box at: x=10 y=0 z=11 Center of solvent box is: -84.484571, 103.258920, -103.258920 Adding box at: x=10 y=1 z=0 Center of solvent box is: -84.484571, 84.484571, 103.258920 Adding box at: x=10 y=1 z=1 Center of solvent box is: -84.484571, 84.484571, 84.484571 Adding box at: x=10 y=1 z=2 Center of solvent box is: -84.484571, 84.484571, 65.710222 Adding box at: x=10 y=1 z=3 Center of solvent box is: -84.484571, 84.484571, 46.935873 Adding box at: x=10 y=1 z=4 Center of solvent box is: -84.484571, 84.484571, 28.161524 Adding box at: x=10 y=1 z=5 Center of solvent box is: -84.484571, 84.484571, 9.387175 Adding box at: x=10 y=1 z=6 Center of solvent box is: -84.484571, 84.484571, -9.387175 Adding box at: x=10 y=1 z=7 Center of solvent box is: -84.484571, 84.484571, -28.161524 Adding box at: x=10 y=1 z=8 Center of solvent box is: -84.484571, 84.484571, -46.935873 Adding box at: x=10 y=1 z=9 Center of solvent box is: -84.484571, 84.484571, -65.710222 Adding box at: x=10 y=1 z=10 Center of solvent box is: -84.484571, 84.484571, -84.484571 Adding box at: x=10 y=1 z=11 Center of solvent box is: -84.484571, 84.484571, -103.258920 Adding box at: x=10 y=2 z=0 Center of solvent box is: -84.484571, 65.710222, 103.258920 Adding box at: x=10 y=2 z=1 Center of solvent box is: -84.484571, 65.710222, 84.484571 Adding box at: x=10 y=2 z=2 Center of solvent box is: -84.484571, 65.710222, 65.710222 Adding box at: x=10 y=2 z=3 Center of solvent box is: -84.484571, 65.710222, 46.935873 Adding box at: x=10 y=2 z=4 Center of solvent box is: -84.484571, 65.710222, 28.161524 Adding box at: x=10 y=2 z=5 Center of solvent box is: -84.484571, 65.710222, 9.387175 Adding box at: x=10 y=2 z=6 Center of solvent box is: -84.484571, 65.710222, -9.387175 Adding box at: x=10 y=2 z=7 Center of solvent box is: -84.484571, 65.710222, -28.161524 Adding box at: x=10 y=2 z=8 Center of solvent box is: -84.484571, 65.710222, -46.935873 Adding box at: x=10 y=2 z=9 Center of solvent box is: -84.484571, 65.710222, -65.710222 Adding box at: x=10 y=2 z=10 Center of solvent box is: -84.484571, 65.710222, -84.484571 Adding box at: x=10 y=2 z=11 Center of solvent box is: -84.484571, 65.710222, -103.258920 Adding box at: x=10 y=3 z=0 Center of solvent box is: -84.484571, 46.935873, 103.258920 Adding box at: x=10 y=3 z=1 Center of solvent box is: -84.484571, 46.935873, 84.484571 Adding box at: x=10 y=3 z=2 Center of solvent box is: -84.484571, 46.935873, 65.710222 Adding box at: x=10 y=3 z=3 Center of solvent box is: -84.484571, 46.935873, 46.935873 Adding box at: x=10 y=3 z=4 Center of solvent box is: -84.484571, 46.935873, 28.161524 Adding box at: x=10 y=3 z=5 Center of solvent box is: -84.484571, 46.935873, 9.387175 Adding box at: x=10 y=3 z=6 Center of solvent box is: -84.484571, 46.935873, -9.387175 Adding box at: x=10 y=3 z=7 Center of solvent box is: -84.484571, 46.935873, -28.161524 Adding box at: x=10 y=3 z=8 Center of solvent box is: -84.484571, 46.935873, -46.935873 Adding box at: x=10 y=3 z=9 Center of solvent box is: -84.484571, 46.935873, -65.710222 Adding box at: x=10 y=3 z=10 Center of solvent box is: -84.484571, 46.935873, -84.484571 Adding box at: x=10 y=3 z=11 Center of solvent box is: -84.484571, 46.935873, -103.258920 Adding box at: x=10 y=4 z=0 Center of solvent box is: -84.484571, 28.161524, 103.258920 Adding box at: x=10 y=4 z=1 Center of solvent box is: -84.484571, 28.161524, 84.484571 Adding box at: x=10 y=4 z=2 Center of solvent box is: -84.484571, 28.161524, 65.710222 Adding box at: x=10 y=4 z=3 Center of solvent box is: -84.484571, 28.161524, 46.935873 Adding box at: x=10 y=4 z=4 Center of solvent box is: -84.484571, 28.161524, 28.161524 Adding box at: x=10 y=4 z=5 Center of solvent box is: -84.484571, 28.161524, 9.387175 Adding box at: x=10 y=4 z=6 Center of solvent box is: -84.484571, 28.161524, -9.387175 Adding box at: x=10 y=4 z=7 Center of solvent box is: -84.484571, 28.161524, -28.161524 Adding box at: x=10 y=4 z=8 Center of solvent box is: -84.484571, 28.161524, -46.935873 Adding box at: x=10 y=4 z=9 Center of solvent box is: -84.484571, 28.161524, -65.710222 Adding box at: x=10 y=4 z=10 Center of solvent box is: -84.484571, 28.161524, -84.484571 Adding box at: x=10 y=4 z=11 Center of solvent box is: -84.484571, 28.161524, -103.258920 Adding box at: x=10 y=5 z=0 Center of solvent box is: -84.484571, 9.387175, 103.258920 Adding box at: x=10 y=5 z=1 Center of solvent box is: -84.484571, 9.387175, 84.484571 Adding box at: x=10 y=5 z=2 Center of solvent box is: -84.484571, 9.387175, 65.710222 Adding box at: x=10 y=5 z=3 Center of solvent box is: -84.484571, 9.387175, 46.935873 Adding box at: x=10 y=5 z=4 Center of solvent box is: -84.484571, 9.387175, 28.161524 Adding box at: x=10 y=5 z=5 Center of solvent box is: -84.484571, 9.387175, 9.387175 Adding box at: x=10 y=5 z=6 Center of solvent box is: -84.484571, 9.387175, -9.387175 Adding box at: x=10 y=5 z=7 Center of solvent box is: -84.484571, 9.387175, -28.161524 Adding box at: x=10 y=5 z=8 Center of solvent box is: -84.484571, 9.387175, -46.935873 Adding box at: x=10 y=5 z=9 Center of solvent box is: -84.484571, 9.387175, -65.710222 Adding box at: x=10 y=5 z=10 Center of solvent box is: -84.484571, 9.387175, -84.484571 Adding box at: x=10 y=5 z=11 Center of solvent box is: -84.484571, 9.387175, -103.258920 Adding box at: x=10 y=6 z=0 Center of solvent box is: -84.484571, -9.387175, 103.258920 Adding box at: x=10 y=6 z=1 Center of solvent box is: -84.484571, -9.387175, 84.484571 Adding box at: x=10 y=6 z=2 Center of solvent box is: -84.484571, -9.387175, 65.710222 Adding box at: x=10 y=6 z=3 Center of solvent box is: -84.484571, -9.387175, 46.935873 Adding box at: x=10 y=6 z=4 Center of solvent box is: -84.484571, -9.387175, 28.161524 Adding box at: x=10 y=6 z=5 Center of solvent box is: -84.484571, -9.387175, 9.387175 Adding box at: x=10 y=6 z=6 Center of solvent box is: -84.484571, -9.387175, -9.387175 Adding box at: x=10 y=6 z=7 Center of solvent box is: -84.484571, -9.387175, -28.161524 Adding box at: x=10 y=6 z=8 Center of solvent box is: -84.484571, -9.387175, -46.935873 Adding box at: x=10 y=6 z=9 Center of solvent box is: -84.484571, -9.387175, -65.710222 Adding box at: x=10 y=6 z=10 Center of solvent box is: -84.484571, -9.387175, -84.484571 Adding box at: x=10 y=6 z=11 Center of solvent box is: -84.484571, -9.387175, -103.258920 Adding box at: x=10 y=7 z=0 Center of solvent box is: -84.484571, -28.161524, 103.258920 Adding box at: x=10 y=7 z=1 Center of solvent box is: -84.484571, -28.161524, 84.484571 Adding box at: x=10 y=7 z=2 Center of solvent box is: -84.484571, -28.161524, 65.710222 Adding box at: x=10 y=7 z=3 Center of solvent box is: -84.484571, -28.161524, 46.935873 Adding box at: x=10 y=7 z=4 Center of solvent box is: -84.484571, -28.161524, 28.161524 Adding box at: x=10 y=7 z=5 Center of solvent box is: -84.484571, -28.161524, 9.387175 Adding box at: x=10 y=7 z=6 Center of solvent box is: -84.484571, -28.161524, -9.387175 Adding box at: x=10 y=7 z=7 Center of solvent box is: -84.484571, -28.161524, -28.161524 Adding box at: x=10 y=7 z=8 Center of solvent box is: -84.484571, -28.161524, -46.935873 Adding box at: x=10 y=7 z=9 Center of solvent box is: -84.484571, -28.161524, -65.710222 Adding box at: x=10 y=7 z=10 Center of solvent box is: -84.484571, -28.161524, -84.484571 Adding box at: x=10 y=7 z=11 Center of solvent box is: -84.484571, -28.161524, -103.258920 Adding box at: x=10 y=8 z=0 Center of solvent box is: -84.484571, -46.935873, 103.258920 Adding box at: x=10 y=8 z=1 Center of solvent box is: -84.484571, -46.935873, 84.484571 Adding box at: x=10 y=8 z=2 Center of solvent box is: -84.484571, -46.935873, 65.710222 Adding box at: x=10 y=8 z=3 Center of solvent box is: -84.484571, -46.935873, 46.935873 Adding box at: x=10 y=8 z=4 Center of solvent box is: -84.484571, -46.935873, 28.161524 Adding box at: x=10 y=8 z=5 Center of solvent box is: -84.484571, -46.935873, 9.387175 Adding box at: x=10 y=8 z=6 Center of solvent box is: -84.484571, -46.935873, -9.387175 Adding box at: x=10 y=8 z=7 Center of solvent box is: -84.484571, -46.935873, -28.161524 Adding box at: x=10 y=8 z=8 Center of solvent box is: -84.484571, -46.935873, -46.935873 Adding box at: x=10 y=8 z=9 Center of solvent box is: -84.484571, -46.935873, -65.710222 Adding box at: x=10 y=8 z=10 Center of solvent box is: -84.484571, -46.935873, -84.484571 Adding box at: x=10 y=8 z=11 Center of solvent box is: -84.484571, -46.935873, -103.258920 Adding box at: x=10 y=9 z=0 Center of solvent box is: -84.484571, -65.710222, 103.258920 Adding box at: x=10 y=9 z=1 Center of solvent box is: -84.484571, -65.710222, 84.484571 Adding box at: x=10 y=9 z=2 Center of solvent box is: -84.484571, -65.710222, 65.710222 Adding box at: x=10 y=9 z=3 Center of solvent box is: -84.484571, -65.710222, 46.935873 Adding box at: x=10 y=9 z=4 Center of solvent box is: -84.484571, -65.710222, 28.161524 Adding box at: x=10 y=9 z=5 Center of solvent box is: -84.484571, -65.710222, 9.387175 Adding box at: x=10 y=9 z=6 Center of solvent box is: -84.484571, -65.710222, -9.387175 Adding box at: x=10 y=9 z=7 Center of solvent box is: -84.484571, -65.710222, -28.161524 Adding box at: x=10 y=9 z=8 Center of solvent box is: -84.484571, -65.710222, -46.935873 Adding box at: x=10 y=9 z=9 Center of solvent box is: -84.484571, -65.710222, -65.710222 Adding box at: x=10 y=9 z=10 Center of solvent box is: -84.484571, -65.710222, -84.484571 Adding box at: x=10 y=9 z=11 Center of solvent box is: -84.484571, -65.710222, -103.258920 Adding box at: x=10 y=10 z=0 Center of solvent box is: -84.484571, -84.484571, 103.258920 Adding box at: x=10 y=10 z=1 Center of solvent box is: -84.484571, -84.484571, 84.484571 Adding box at: x=10 y=10 z=2 Center of solvent box is: -84.484571, -84.484571, 65.710222 Adding box at: x=10 y=10 z=3 Center of solvent box is: -84.484571, -84.484571, 46.935873 Adding box at: x=10 y=10 z=4 Center of solvent box is: -84.484571, -84.484571, 28.161524 Adding box at: x=10 y=10 z=5 Center of solvent box is: -84.484571, -84.484571, 9.387175 Adding box at: x=10 y=10 z=6 Center of solvent box is: -84.484571, -84.484571, -9.387175 Adding box at: x=10 y=10 z=7 Center of solvent box is: -84.484571, -84.484571, -28.161524 Adding box at: x=10 y=10 z=8 Center of solvent box is: -84.484571, -84.484571, -46.935873 Adding box at: x=10 y=10 z=9 Center of solvent box is: -84.484571, -84.484571, -65.710222 Adding box at: x=10 y=10 z=10 Center of solvent box is: -84.484571, -84.484571, -84.484571 Adding box at: x=10 y=10 z=11 Center of solvent box is: -84.484571, -84.484571, -103.258920 Adding box at: x=10 y=11 z=0 Center of solvent box is: -84.484571, -103.258920, 103.258920 Adding box at: x=10 y=11 z=1 Center of solvent box is: -84.484571, -103.258920, 84.484571 Adding box at: x=10 y=11 z=2 Center of solvent box is: -84.484571, -103.258920, 65.710222 Adding box at: x=10 y=11 z=3 Center of solvent box is: -84.484571, -103.258920, 46.935873 Adding box at: x=10 y=11 z=4 Center of solvent box is: -84.484571, -103.258920, 28.161524 Adding box at: x=10 y=11 z=5 Center of solvent box is: -84.484571, -103.258920, 9.387175 Adding box at: x=10 y=11 z=6 Center of solvent box is: -84.484571, -103.258920, -9.387175 Adding box at: x=10 y=11 z=7 Center of solvent box is: -84.484571, -103.258920, -28.161524 Adding box at: x=10 y=11 z=8 Center of solvent box is: -84.484571, -103.258920, -46.935873 Adding box at: x=10 y=11 z=9 Center of solvent box is: -84.484571, -103.258920, -65.710222 Adding box at: x=10 y=11 z=10 Center of solvent box is: -84.484571, -103.258920, -84.484571 Adding box at: x=10 y=11 z=11 Center of solvent box is: -84.484571, -103.258920, -103.258920 Adding box at: x=11 y=0 z=0 Center of solvent box is: -103.258920, 103.258920, 103.258920 Adding box at: x=11 y=0 z=1 Center of solvent box is: -103.258920, 103.258920, 84.484571 Adding box at: x=11 y=0 z=2 Center of solvent box is: -103.258920, 103.258920, 65.710222 Adding box at: x=11 y=0 z=3 Center of solvent box is: -103.258920, 103.258920, 46.935873 Adding box at: x=11 y=0 z=4 Center of solvent box is: -103.258920, 103.258920, 28.161524 Adding box at: x=11 y=0 z=5 Center of solvent box is: -103.258920, 103.258920, 9.387175 Adding box at: x=11 y=0 z=6 Center of solvent box is: -103.258920, 103.258920, -9.387175 Adding box at: x=11 y=0 z=7 Center of solvent box is: -103.258920, 103.258920, -28.161524 Adding box at: x=11 y=0 z=8 Center of solvent box is: -103.258920, 103.258920, -46.935873 Adding box at: x=11 y=0 z=9 Center of solvent box is: -103.258920, 103.258920, -65.710222 Adding box at: x=11 y=0 z=10 Center of solvent box is: -103.258920, 103.258920, -84.484571 Adding box at: x=11 y=0 z=11 Center of solvent box is: -103.258920, 103.258920, -103.258920 Adding box at: x=11 y=1 z=0 Center of solvent box is: -103.258920, 84.484571, 103.258920 Adding box at: x=11 y=1 z=1 Center of solvent box is: -103.258920, 84.484571, 84.484571 Adding box at: x=11 y=1 z=2 Center of solvent box is: -103.258920, 84.484571, 65.710222 Adding box at: x=11 y=1 z=3 Center of solvent box is: -103.258920, 84.484571, 46.935873 Adding box at: x=11 y=1 z=4 Center of solvent box is: -103.258920, 84.484571, 28.161524 Adding box at: x=11 y=1 z=5 Center of solvent box is: -103.258920, 84.484571, 9.387175 Adding box at: x=11 y=1 z=6 Center of solvent box is: -103.258920, 84.484571, -9.387175 Adding box at: x=11 y=1 z=7 Center of solvent box is: -103.258920, 84.484571, -28.161524 Adding box at: x=11 y=1 z=8 Center of solvent box is: -103.258920, 84.484571, -46.935873 Adding box at: x=11 y=1 z=9 Center of solvent box is: -103.258920, 84.484571, -65.710222 Adding box at: x=11 y=1 z=10 Center of solvent box is: -103.258920, 84.484571, -84.484571 Adding box at: x=11 y=1 z=11 Center of solvent box is: -103.258920, 84.484571, -103.258920 Adding box at: x=11 y=2 z=0 Center of solvent box is: -103.258920, 65.710222, 103.258920 Adding box at: x=11 y=2 z=1 Center of solvent box is: -103.258920, 65.710222, 84.484571 Adding box at: x=11 y=2 z=2 Center of solvent box is: -103.258920, 65.710222, 65.710222 Adding box at: x=11 y=2 z=3 Center of solvent box is: -103.258920, 65.710222, 46.935873 Adding box at: x=11 y=2 z=4 Center of solvent box is: -103.258920, 65.710222, 28.161524 Adding box at: x=11 y=2 z=5 Center of solvent box is: -103.258920, 65.710222, 9.387175 Adding box at: x=11 y=2 z=6 Center of solvent box is: -103.258920, 65.710222, -9.387175 Adding box at: x=11 y=2 z=7 Center of solvent box is: -103.258920, 65.710222, -28.161524 Adding box at: x=11 y=2 z=8 Center of solvent box is: -103.258920, 65.710222, -46.935873 Adding box at: x=11 y=2 z=9 Center of solvent box is: -103.258920, 65.710222, -65.710222 Adding box at: x=11 y=2 z=10 Center of solvent box is: -103.258920, 65.710222, -84.484571 Adding box at: x=11 y=2 z=11 Center of solvent box is: -103.258920, 65.710222, -103.258920 Adding box at: x=11 y=3 z=0 Center of solvent box is: -103.258920, 46.935873, 103.258920 Adding box at: x=11 y=3 z=1 Center of solvent box is: -103.258920, 46.935873, 84.484571 Adding box at: x=11 y=3 z=2 Center of solvent box is: -103.258920, 46.935873, 65.710222 Adding box at: x=11 y=3 z=3 Center of solvent box is: -103.258920, 46.935873, 46.935873 Adding box at: x=11 y=3 z=4 Center of solvent box is: -103.258920, 46.935873, 28.161524 Adding box at: x=11 y=3 z=5 Center of solvent box is: -103.258920, 46.935873, 9.387175 Adding box at: x=11 y=3 z=6 Center of solvent box is: -103.258920, 46.935873, -9.387175 Adding box at: x=11 y=3 z=7 Center of solvent box is: -103.258920, 46.935873, -28.161524 Adding box at: x=11 y=3 z=8 Center of solvent box is: -103.258920, 46.935873, -46.935873 Adding box at: x=11 y=3 z=9 Center of solvent box is: -103.258920, 46.935873, -65.710222 Adding box at: x=11 y=3 z=10 Center of solvent box is: -103.258920, 46.935873, -84.484571 Adding box at: x=11 y=3 z=11 Center of solvent box is: -103.258920, 46.935873, -103.258920 Adding box at: x=11 y=4 z=0 Center of solvent box is: -103.258920, 28.161524, 103.258920 Adding box at: x=11 y=4 z=1 Center of solvent box is: -103.258920, 28.161524, 84.484571 Adding box at: x=11 y=4 z=2 Center of solvent box is: -103.258920, 28.161524, 65.710222 Adding box at: x=11 y=4 z=3 Center of solvent box is: -103.258920, 28.161524, 46.935873 Adding box at: x=11 y=4 z=4 Center of solvent box is: -103.258920, 28.161524, 28.161524 Adding box at: x=11 y=4 z=5 Center of solvent box is: -103.258920, 28.161524, 9.387175 Adding box at: x=11 y=4 z=6 Center of solvent box is: -103.258920, 28.161524, -9.387175 Adding box at: x=11 y=4 z=7 Center of solvent box is: -103.258920, 28.161524, -28.161524 Adding box at: x=11 y=4 z=8 Center of solvent box is: -103.258920, 28.161524, -46.935873 Adding box at: x=11 y=4 z=9 Center of solvent box is: -103.258920, 28.161524, -65.710222 Adding box at: x=11 y=4 z=10 Center of solvent box is: -103.258920, 28.161524, -84.484571 Adding box at: x=11 y=4 z=11 Center of solvent box is: -103.258920, 28.161524, -103.258920 Adding box at: x=11 y=5 z=0 Center of solvent box is: -103.258920, 9.387175, 103.258920 Adding box at: x=11 y=5 z=1 Center of solvent box is: -103.258920, 9.387175, 84.484571 Adding box at: x=11 y=5 z=2 Center of solvent box is: -103.258920, 9.387175, 65.710222 Adding box at: x=11 y=5 z=3 Center of solvent box is: -103.258920, 9.387175, 46.935873 Adding box at: x=11 y=5 z=4 Center of solvent box is: -103.258920, 9.387175, 28.161524 Adding box at: x=11 y=5 z=5 Center of solvent box is: -103.258920, 9.387175, 9.387175 Adding box at: x=11 y=5 z=6 Center of solvent box is: -103.258920, 9.387175, -9.387175 Adding box at: x=11 y=5 z=7 Center of solvent box is: -103.258920, 9.387175, -28.161524 Adding box at: x=11 y=5 z=8 Center of solvent box is: -103.258920, 9.387175, -46.935873 Adding box at: x=11 y=5 z=9 Center of solvent box is: -103.258920, 9.387175, -65.710222 Adding box at: x=11 y=5 z=10 Center of solvent box is: -103.258920, 9.387175, -84.484571 Adding box at: x=11 y=5 z=11 Center of solvent box is: -103.258920, 9.387175, -103.258920 Adding box at: x=11 y=6 z=0 Center of solvent box is: -103.258920, -9.387175, 103.258920 Adding box at: x=11 y=6 z=1 Center of solvent box is: -103.258920, -9.387175, 84.484571 Adding box at: x=11 y=6 z=2 Center of solvent box is: -103.258920, -9.387175, 65.710222 Adding box at: x=11 y=6 z=3 Center of solvent box is: -103.258920, -9.387175, 46.935873 Adding box at: x=11 y=6 z=4 Center of solvent box is: -103.258920, -9.387175, 28.161524 Adding box at: x=11 y=6 z=5 Center of solvent box is: -103.258920, -9.387175, 9.387175 Adding box at: x=11 y=6 z=6 Center of solvent box is: -103.258920, -9.387175, -9.387175 Adding box at: x=11 y=6 z=7 Center of solvent box is: -103.258920, -9.387175, -28.161524 Adding box at: x=11 y=6 z=8 Center of solvent box is: -103.258920, -9.387175, -46.935873 Adding box at: x=11 y=6 z=9 Center of solvent box is: -103.258920, -9.387175, -65.710222 Adding box at: x=11 y=6 z=10 Center of solvent box is: -103.258920, -9.387175, -84.484571 Adding box at: x=11 y=6 z=11 Center of solvent box is: -103.258920, -9.387175, -103.258920 Adding box at: x=11 y=7 z=0 Center of solvent box is: -103.258920, -28.161524, 103.258920 Adding box at: x=11 y=7 z=1 Center of solvent box is: -103.258920, -28.161524, 84.484571 Adding box at: x=11 y=7 z=2 Center of solvent box is: -103.258920, -28.161524, 65.710222 Adding box at: x=11 y=7 z=3 Center of solvent box is: -103.258920, -28.161524, 46.935873 Adding box at: x=11 y=7 z=4 Center of solvent box is: -103.258920, -28.161524, 28.161524 Adding box at: x=11 y=7 z=5 Center of solvent box is: -103.258920, -28.161524, 9.387175 Adding box at: x=11 y=7 z=6 Center of solvent box is: -103.258920, -28.161524, -9.387175 Adding box at: x=11 y=7 z=7 Center of solvent box is: -103.258920, -28.161524, -28.161524 Adding box at: x=11 y=7 z=8 Center of solvent box is: -103.258920, -28.161524, -46.935873 Adding box at: x=11 y=7 z=9 Center of solvent box is: -103.258920, -28.161524, -65.710222 Adding box at: x=11 y=7 z=10 Center of solvent box is: -103.258920, -28.161524, -84.484571 Adding box at: x=11 y=7 z=11 Center of solvent box is: -103.258920, -28.161524, -103.258920 Adding box at: x=11 y=8 z=0 Center of solvent box is: -103.258920, -46.935873, 103.258920 Adding box at: x=11 y=8 z=1 Center of solvent box is: -103.258920, -46.935873, 84.484571 Adding box at: x=11 y=8 z=2 Center of solvent box is: -103.258920, -46.935873, 65.710222 Adding box at: x=11 y=8 z=3 Center of solvent box is: -103.258920, -46.935873, 46.935873 Adding box at: x=11 y=8 z=4 Center of solvent box is: -103.258920, -46.935873, 28.161524 Adding box at: x=11 y=8 z=5 Center of solvent box is: -103.258920, -46.935873, 9.387175 Adding box at: x=11 y=8 z=6 Center of solvent box is: -103.258920, -46.935873, -9.387175 Adding box at: x=11 y=8 z=7 Center of solvent box is: -103.258920, -46.935873, -28.161524 Adding box at: x=11 y=8 z=8 Center of solvent box is: -103.258920, -46.935873, -46.935873 Adding box at: x=11 y=8 z=9 Center of solvent box is: -103.258920, -46.935873, -65.710222 Adding box at: x=11 y=8 z=10 Center of solvent box is: -103.258920, -46.935873, -84.484571 Adding box at: x=11 y=8 z=11 Center of solvent box is: -103.258920, -46.935873, -103.258920 Adding box at: x=11 y=9 z=0 Center of solvent box is: -103.258920, -65.710222, 103.258920 Adding box at: x=11 y=9 z=1 Center of solvent box is: -103.258920, -65.710222, 84.484571 Adding box at: x=11 y=9 z=2 Center of solvent box is: -103.258920, -65.710222, 65.710222 Adding box at: x=11 y=9 z=3 Center of solvent box is: -103.258920, -65.710222, 46.935873 Adding box at: x=11 y=9 z=4 Center of solvent box is: -103.258920, -65.710222, 28.161524 Adding box at: x=11 y=9 z=5 Center of solvent box is: -103.258920, -65.710222, 9.387175 Adding box at: x=11 y=9 z=6 Center of solvent box is: -103.258920, -65.710222, -9.387175 Adding box at: x=11 y=9 z=7 Center of solvent box is: -103.258920, -65.710222, -28.161524 Adding box at: x=11 y=9 z=8 Center of solvent box is: -103.258920, -65.710222, -46.935873 Adding box at: x=11 y=9 z=9 Center of solvent box is: -103.258920, -65.710222, -65.710222 Adding box at: x=11 y=9 z=10 Center of solvent box is: -103.258920, -65.710222, -84.484571 Adding box at: x=11 y=9 z=11 Center of solvent box is: -103.258920, -65.710222, -103.258920 Adding box at: x=11 y=10 z=0 Center of solvent box is: -103.258920, -84.484571, 103.258920 Adding box at: x=11 y=10 z=1 Center of solvent box is: -103.258920, -84.484571, 84.484571 Adding box at: x=11 y=10 z=2 Center of solvent box is: -103.258920, -84.484571, 65.710222 Adding box at: x=11 y=10 z=3 Center of solvent box is: -103.258920, -84.484571, 46.935873 Adding box at: x=11 y=10 z=4 Center of solvent box is: -103.258920, -84.484571, 28.161524 Adding box at: x=11 y=10 z=5 Center of solvent box is: -103.258920, -84.484571, 9.387175 Adding box at: x=11 y=10 z=6 Center of solvent box is: -103.258920, -84.484571, -9.387175 Adding box at: x=11 y=10 z=7 Center of solvent box is: -103.258920, -84.484571, -28.161524 Adding box at: x=11 y=10 z=8 Center of solvent box is: -103.258920, -84.484571, -46.935873 Adding box at: x=11 y=10 z=9 Center of solvent box is: -103.258920, -84.484571, -65.710222 Adding box at: x=11 y=10 z=10 Center of solvent box is: -103.258920, -84.484571, -84.484571 Adding box at: x=11 y=10 z=11 Center of solvent box is: -103.258920, -84.484571, -103.258920 Adding box at: x=11 y=11 z=0 Center of solvent box is: -103.258920, -103.258920, 103.258920 Adding box at: x=11 y=11 z=1 Center of solvent box is: -103.258920, -103.258920, 84.484571 Adding box at: x=11 y=11 z=2 Center of solvent box is: -103.258920, -103.258920, 65.710222 Adding box at: x=11 y=11 z=3 Center of solvent box is: -103.258920, -103.258920, 46.935873 Adding box at: x=11 y=11 z=4 Center of solvent box is: -103.258920, -103.258920, 28.161524 Adding box at: x=11 y=11 z=5 Center of solvent box is: -103.258920, -103.258920, 9.387175 Adding box at: x=11 y=11 z=6 Center of solvent box is: -103.258920, -103.258920, -9.387175 Adding box at: x=11 y=11 z=7 Center of solvent box is: -103.258920, -103.258920, -28.161524 Adding box at: x=11 y=11 z=8 Center of solvent box is: -103.258920, -103.258920, -46.935873 Adding box at: x=11 y=11 z=9 Center of solvent box is: -103.258920, -103.258920, -65.710222 Adding box at: x=11 y=11 z=10 Center of solvent box is: -103.258920, -103.258920, -84.484571 Adding box at: x=11 y=11 z=11 Center of solvent box is: -103.258920, -103.258920, -103.258920 Volume: 5014434.768 A^3 (oct) Total mass 2858282.620 amu, Density 0.947 g/cc Added 155300 residues. > savepdb b test.pdb Writing pdb file: test.pdb Converting N-terminal residue name to PDB format: NILE -> ILE Converting C-terminal residue name to PDB format: CVAL -> VAL > saveamberparm b test.prmtop test.inpcrd Checking Unit. Building topology. Building atom parameters. Building bond parameters. Building angle parameters. Building proper torsion parameters. Building improper torsion parameters. ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 total 1771 improper torsions applied Building H-Bond parameters. Not Marking per-residue atom chain types. Marking per-residue atom chain types. (Residues lacking connect0/connect1 - these don't have chain types marked: res total affected 4S2 1 CVAL 1 NILE 1 WAT 155301 ) (no restraints) > > quit Quit