log started: Mon Apr 14 16:52:55 2008 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: /net/bccs/cbu/linux64/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: /net/bccs/cbu/linux64/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: /net/bccs/cbu/linux64/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: /net/bccs/cbu/linux64/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: /net/bccs/cbu/linux64/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: /net/bccs/cbu/linux64/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: /net/bccs/cbu/linux64/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: /net/bccs/cbu/linux64/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 >> >> mol = loadpdb 1SVT_chainA.pdb Loading PDB file: ./1SVT_chainA.pdb Enter zPdbReadScan from call depth 0. Exit zPdbReadScan from call depth 0. Matching PDB residue names to LEaP variables. Mapped residue ALA, term: Terminal/beginning, seq. number: 0 to: NALA. (Residue 1: ALA, Nonterminal, was not found in name map.) (Residue 2: LYS, Nonterminal, was not found in name map.) (Residue 3: ASP, Nonterminal, was not found in name map.) (Residue 4: VAL, Nonterminal, was not found in name map.) (Residue 5: LYS, Nonterminal, was not found in name map.) (Residue 6: PHE, Nonterminal, was not found in name map.) (Residue 7: GLY, Nonterminal, was not found in name map.) (Residue 8: ASN, Nonterminal, was not found in name map.) (Residue 9: ASP, Nonterminal, was not found in name map.) (Residue 10: ALA, Nonterminal, was not found in name map.) (Residue 11: ARG, Nonterminal, was not found in name map.) (Residue 12: VAL, Nonterminal, was not found in name map.) (Residue 13: LYS, Nonterminal, was not found in name map.) (Residue 14: MET, Nonterminal, was not found in name map.) (Residue 15: LEU, Nonterminal, was not found in name map.) (Residue 16: ARG, Nonterminal, was not found in name map.) (Residue 17: GLY, Nonterminal, was not found in name map.) (Residue 18: VAL, Nonterminal, was not found in name map.) (Residue 19: ASN, Nonterminal, was not found in name map.) (Residue 20: VAL, Nonterminal, was not found in name map.) (Residue 21: LEU, Nonterminal, was not found in name map.) (Residue 22: ALA, Nonterminal, was not found in name map.) (Residue 23: ASP, Nonterminal, was not found in name map.) (Residue 24: ALA, Nonterminal, was not found in name map.) (Residue 25: VAL, Nonterminal, was not found in name map.) (Residue 26: LYS, Nonterminal, was not found in name map.) (Residue 27: VAL, Nonterminal, was not found in name map.) (Residue 28: THR, Nonterminal, was not found in name map.) (Residue 29: LEU, Nonterminal, was not found in name map.) (Residue 30: GLY, Nonterminal, was not found in name map.) (Residue 31: PRO, Nonterminal, was not found in name map.) (Residue 32: LYS, Nonterminal, was not found in name map.) (Residue 33: GLY, Nonterminal, was not found in name map.) (Residue 34: ARG, Nonterminal, was not found in name map.) (Residue 35: ASN, Nonterminal, was not found in name map.) (Residue 36: VAL, Nonterminal, was not found in name map.) (Residue 37: VAL, Nonterminal, was not found in name map.) (Residue 38: LEU, Nonterminal, was not found in name map.) (Residue 39: ASP, Nonterminal, was not found in name map.) (Residue 40: LYS, Nonterminal, was not found in name map.) (Residue 41: SER, Nonterminal, was not found in name map.) (Residue 42: PHE, Nonterminal, was not found in name map.) (Residue 43: GLY, Nonterminal, was not found in name map.) (Residue 44: ALA, Nonterminal, was not found in name map.) (Residue 45: PRO, Nonterminal, was not found in name map.) (Residue 46: THR, Nonterminal, was not found in name map.) (Residue 47: ILE, Nonterminal, was not found in name map.) (Residue 48: THR, Nonterminal, was not found in name map.) (Residue 49: LYS, Nonterminal, was not found in name map.) (Residue 50: ASP, Nonterminal, was not found in name map.) (Residue 51: GLY, Nonterminal, was not found in name map.) (Residue 52: VAL, Nonterminal, was not found in name map.) (Residue 53: SER, Nonterminal, was not found in name map.) (Residue 54: VAL, Nonterminal, was not found in name map.) (Residue 55: ALA, Nonterminal, was not found in name map.) (Residue 56: ARG, Nonterminal, was not found in name map.) (Residue 57: GLU, Nonterminal, was not found in name map.) (Residue 58: ILE, Nonterminal, was not found in name map.) (Residue 59: GLU, Nonterminal, was not found in name map.) (Residue 60: LEU, Nonterminal, was not found in name map.) (Residue 61: GLU, Nonterminal, was not found in name map.) (Residue 62: ASP, Nonterminal, was not found in name map.) (Residue 63: LYS, Nonterminal, was not found in name map.) (Residue 64: PHE, Nonterminal, was not found in name map.) (Residue 65: GLU, Nonterminal, was not found in name map.) (Residue 66: ASN, Nonterminal, was not found in name map.) (Residue 67: MET, Nonterminal, was not found in name map.) (Residue 68: GLY, Nonterminal, was not found in name map.) (Residue 69: ALA, Nonterminal, was not found in name map.) (Residue 70: GLN, Nonterminal, was not found in name map.) (Residue 71: MET, Nonterminal, was not found in name map.) (Residue 72: VAL, Nonterminal, was not found in name map.) (Residue 73: LYS, Nonterminal, was not found in name map.) (Residue 74: GLU, Nonterminal, was not found in name map.) (Residue 75: VAL, Nonterminal, was not found in name map.) (Residue 76: ALA, Nonterminal, was not found in name map.) (Residue 77: SER, Nonterminal, was not found in name map.) (Residue 78: LYS, Nonterminal, was not found in name map.) (Residue 79: ALA, Nonterminal, was not found in name map.) (Residue 80: ASN, Nonterminal, was not found in name map.) (Residue 81: ASP, Nonterminal, was not found in name map.) (Residue 82: ALA, Nonterminal, was not found in name map.) (Residue 83: ALA, Nonterminal, was not found in name map.) (Residue 84: GLY, Nonterminal, was not found in name map.) (Residue 85: ASP, Nonterminal, was not found in name map.) (Residue 86: GLY, Nonterminal, was not found in name map.) (Residue 87: THR, Nonterminal, was not found in name map.) (Residue 88: THR, Nonterminal, was not found in name map.) (Residue 89: THR, Nonterminal, was not found in name map.) (Residue 90: ALA, Nonterminal, was not found in name map.) (Residue 91: THR, Nonterminal, was not found in name map.) (Residue 92: VAL, Nonterminal, was not found in name map.) (Residue 93: LEU, Nonterminal, was not found in name map.) (Residue 94: ALA, Nonterminal, was not found in name map.) (Residue 95: GLN, Nonterminal, was not found in name map.) (Residue 96: ALA, Nonterminal, was not found in name map.) (Residue 97: ILE, Nonterminal, was not found in name map.) (Residue 98: ILE, Nonterminal, was not found in name map.) (Residue 99: THR, Nonterminal, was not found in name map.) (Residue 100: GLU, Nonterminal, was not found in name map.) (Residue 101: GLY, Nonterminal, was not found in name map.) (Residue 102: LEU, Nonterminal, was not found in name map.) (Residue 103: LYS, Nonterminal, was not found in name map.) (Residue 104: ALA, Nonterminal, was not found in name map.) (Residue 105: VAL, Nonterminal, was not found in name map.) (Residue 106: ALA, Nonterminal, was not found in name map.) (Residue 107: ALA, Nonterminal, was not found in name map.) (Residue 108: GLY, Nonterminal, was not found in name map.) (Residue 109: MET, Nonterminal, was not found in name map.) (Residue 110: ASN, Nonterminal, was not found in name map.) (Residue 111: PRO, Nonterminal, was not found in name map.) (Residue 112: MET, Nonterminal, was not found in name map.) (Residue 113: ASP, Nonterminal, was not found in name map.) (Residue 114: LEU, Nonterminal, was not found in name map.) (Residue 115: LYS, Nonterminal, was not found in name map.) (Residue 116: ARG, Nonterminal, was not found in name map.) (Residue 117: GLY, Nonterminal, was not found in name map.) (Residue 118: ILE, Nonterminal, was not found in name map.) (Residue 119: ASP, Nonterminal, was not found in name map.) (Residue 120: LYS, Nonterminal, was not found in name map.) (Residue 121: ALA, Nonterminal, was not found in name map.) (Residue 122: VAL, Nonterminal, was not found in name map.) (Residue 123: THR, Nonterminal, was not found in name map.) (Residue 124: ALA, Nonterminal, was not found in name map.) (Residue 125: ALA, Nonterminal, was not found in name map.) (Residue 126: VAL, Nonterminal, was not found in name map.) (Residue 127: GLU, Nonterminal, was not found in name map.) (Residue 128: GLU, Nonterminal, was not found in name map.) (Residue 129: LEU, Nonterminal, was not found in name map.) (Residue 130: LYS, Nonterminal, was not found in name map.) (Residue 131: ALA, Nonterminal, was not found in name map.) (Residue 132: LEU, Nonterminal, was not found in name map.) (Residue 133: SER, Nonterminal, was not found in name map.) (Residue 134: VAL, Nonterminal, was not found in name map.) (Residue 135: PRO, Nonterminal, was not found in name map.) (Residue 136: CYS, Nonterminal, was not found in name map.) (Residue 137: SER, Nonterminal, was not found in name map.) (Residue 138: ASP, Nonterminal, was not found in name map.) (Residue 139: SER, Nonterminal, was not found in name map.) (Residue 140: LYS, Nonterminal, was not found in name map.) (Residue 141: ALA, Nonterminal, was not found in name map.) (Residue 142: ILE, Nonterminal, was not found in name map.) (Residue 143: ALA, Nonterminal, was not found in name map.) (Residue 144: GLN, 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: THR, Nonterminal, was not found in name map.) (Residue 148: ILE, Nonterminal, was not found in name map.) (Residue 149: SER, Nonterminal, was not found in name map.) (Residue 150: ALA, Nonterminal, was not found in name map.) (Residue 151: ASN, Nonterminal, was not found in name map.) (Residue 152: SER, Nonterminal, was not found in name map.) (Residue 153: ASP, Nonterminal, was not found in name map.) (Residue 154: GLU, Nonterminal, was not found in name map.) (Residue 155: THR, Nonterminal, was not found in name map.) (Residue 156: VAL, Nonterminal, was not found in name map.) (Residue 157: GLY, Nonterminal, was not found in name map.) (Residue 158: LYS, Nonterminal, was not found in name map.) (Residue 159: LEU, Nonterminal, was not found in name map.) (Residue 160: ILE, Nonterminal, was not found in name map.) (Residue 161: ALA, Nonterminal, was not found in name map.) (Residue 162: GLU, Nonterminal, was not found in name map.) (Residue 163: ALA, Nonterminal, was not found in name map.) (Residue 164: MET, Nonterminal, was not found in name map.) (Residue 165: ASP, Nonterminal, was not found in name map.) (Residue 166: LYS, Nonterminal, was not found in name map.) (Residue 167: VAL, Nonterminal, was not found in name map.) (Residue 168: GLY, Nonterminal, was not found in name map.) (Residue 169: LYS, Nonterminal, was not found in name map.) (Residue 170: GLU, Nonterminal, was not found in name map.) (Residue 171: GLY, Nonterminal, was not found in name map.) (Residue 172: VAL, Nonterminal, was not found in name map.) (Residue 173: ILE, Nonterminal, was not found in name map.) (Residue 174: THR, Nonterminal, was not found in name map.) (Residue 175: VAL, Nonterminal, was not found in name map.) (Residue 176: GLU, Nonterminal, was not found in name map.) (Residue 177: ASP, Nonterminal, was not found in name map.) (Residue 178: GLY, Nonterminal, was not found in name map.) (Residue 179: THR, Nonterminal, was not found in name map.) (Residue 180: GLY, Nonterminal, was not found in name map.) (Residue 181: LEU, Nonterminal, was not found in name map.) (Residue 182: GLN, Nonterminal, was not found in name map.) (Residue 183: ASP, Nonterminal, was not found in name map.) (Residue 184: GLU, Nonterminal, was not found in name map.) (Residue 185: LEU, Nonterminal, was not found in name map.) (Residue 186: ASP, Nonterminal, was not found in name map.) (Residue 187: VAL, Nonterminal, was not found in name map.) (Residue 188: VAL, Nonterminal, was not found in name map.) (Residue 189: GLU, Nonterminal, was not found in name map.) (Residue 190: GLY, Nonterminal, was not found in name map.) (Residue 191: MET, Nonterminal, was not found in name map.) (Residue 192: GLN, Nonterminal, was not found in name map.) (Residue 193: PHE, Nonterminal, was not found in name map.) (Residue 194: ASP, Nonterminal, was not found in name map.) (Residue 195: ARG, Nonterminal, was not found in name map.) (Residue 196: GLY, Nonterminal, was not found in name map.) (Residue 197: TYR, Nonterminal, was not found in name map.) (Residue 198: LEU, Nonterminal, was not found in name map.) (Residue 199: SER, Nonterminal, was not found in name map.) (Residue 200: PRO, Nonterminal, was not found in name map.) (Residue 201: TYR, Nonterminal, was not found in name map.) (Residue 202: PHE, Nonterminal, was not found in name map.) (Residue 203: ILE, Nonterminal, was not found in name map.) (Residue 204: ASN, Nonterminal, was not found in name map.) (Residue 205: LYS, Nonterminal, was not found in name map.) (Residue 206: PRO, Nonterminal, was not found in name map.) (Residue 207: GLU, Nonterminal, was not found in name map.) (Residue 208: THR, Nonterminal, was not found in name map.) (Residue 209: GLY, Nonterminal, was not found in name map.) (Residue 210: ALA, Nonterminal, was not found in name map.) (Residue 211: VAL, Nonterminal, was not found in name map.) (Residue 212: GLU, Nonterminal, was not found in name map.) (Residue 213: LEU, Nonterminal, was not found in name map.) (Residue 214: GLU, Nonterminal, was not found in name map.) (Residue 215: SER, Nonterminal, was not found in name map.) (Residue 216: PRO, Nonterminal, was not found in name map.) (Residue 217: PHE, 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: LEU, Nonterminal, was not found in name map.) (Residue 221: ALA, Nonterminal, was not found in name map.) (Residue 222: ASP, Nonterminal, was not found in name map.) (Residue 223: LYS, Nonterminal, was not found in name map.) (Residue 224: LYS, Nonterminal, was not found in name map.) (Residue 225: ILE, Nonterminal, was not found in name map.) (Residue 226: SER, Nonterminal, was not found in name map.) (Residue 227: ASN, Nonterminal, was not found in name map.) (Residue 228: ILE, Nonterminal, was not found in name map.) (Residue 229: ARG, Nonterminal, was not found in name map.) (Residue 230: GLU, Nonterminal, was not found in name map.) (Residue 231: MET, Nonterminal, was not found in name map.) (Residue 232: LEU, Nonterminal, was not found in name map.) (Residue 233: PRO, Nonterminal, was not found in name map.) (Residue 234: VAL, Nonterminal, was not found in name map.) (Residue 235: LEU, Nonterminal, was not found in name map.) (Residue 236: GLU, Nonterminal, was not found in name map.) (Residue 237: ALA, Nonterminal, was not found in name map.) (Residue 238: VAL, Nonterminal, was not found in name map.) (Residue 239: ALA, Nonterminal, was not found in name map.) (Residue 240: LYS, Nonterminal, was not found in name map.) (Residue 241: ALA, Nonterminal, was not found in name map.) (Residue 242: GLY, Nonterminal, was not found in name map.) (Residue 243: LYS, Nonterminal, was not found in name map.) (Residue 244: PRO, Nonterminal, was not found in name map.) (Residue 245: LEU, Nonterminal, was not found in name map.) (Residue 246: LEU, Nonterminal, was not found in name map.) (Residue 247: ILE, Nonterminal, was not found in name map.) (Residue 248: ILE, Nonterminal, was not found in name map.) (Residue 249: ALA, Nonterminal, was not found in name map.) (Residue 250: GLU, Nonterminal, was not found in name map.) (Residue 251: ASP, Nonterminal, was not found in name map.) (Residue 252: VAL, Nonterminal, was not found in name map.) (Residue 253: GLU, Nonterminal, was not found in name map.) (Residue 254: GLY, Nonterminal, was not found in name map.) (Residue 255: GLU, Nonterminal, was not found in name map.) (Residue 256: ALA, Nonterminal, was not found in name map.) (Residue 257: LEU, Nonterminal, was not found in name map.) (Residue 258: ALA, Nonterminal, was not found in name map.) (Residue 259: THR, Nonterminal, was not found in name map.) (Residue 260: LEU, Nonterminal, was not found in name map.) (Residue 261: VAL, Nonterminal, was not found in name map.) (Residue 262: VAL, Nonterminal, was not found in name map.) (Residue 263: ASN, Nonterminal, was not found in name map.) (Residue 264: THR, Nonterminal, was not found in name map.) (Residue 265: MET, Nonterminal, was not found in name map.) (Residue 266: ARG, Nonterminal, was not found in name map.) (Residue 267: GLY, Nonterminal, was not found in name map.) (Residue 268: ILE, Nonterminal, was not found in name map.) (Residue 269: VAL, Nonterminal, was not found in name map.) (Residue 270: LYS, Nonterminal, was not found in name map.) (Residue 271: VAL, Nonterminal, was not found in name map.) (Residue 272: ALA, Nonterminal, was not found in name map.) (Residue 273: ALA, Nonterminal, was not found in name map.) (Residue 274: VAL, Nonterminal, was not found in name map.) (Residue 275: LYS, Nonterminal, was not found in name map.) (Residue 276: ALA, Nonterminal, was not found in name map.) (Residue 277: PRO, Nonterminal, was not found in name map.) (Residue 278: GLY, Nonterminal, was not found in name map.) (Residue 279: PHE, Nonterminal, was not found in name map.) (Residue 280: GLY, Nonterminal, was not found in name map.) (Residue 281: ASP, Nonterminal, was not found in name map.) (Residue 282: ARG, Nonterminal, was not found in name map.) (Residue 283: ARG, Nonterminal, was not found in name map.) (Residue 284: LYS, Nonterminal, was not found in name map.) (Residue 285: ALA, Nonterminal, was not found in name map.) (Residue 286: MET, Nonterminal, was not found in name map.) (Residue 287: LEU, Nonterminal, was not found in name map.) (Residue 288: GLN, Nonterminal, was not found in name map.) (Residue 289: ASP, Nonterminal, was not found in name map.) (Residue 290: ILE, Nonterminal, was not found in name map.) (Residue 291: ALA, Nonterminal, was not found in name map.) (Residue 292: THR, Nonterminal, was not found in name map.) (Residue 293: LEU, Nonterminal, was not found in name map.) (Residue 294: THR, Nonterminal, was not found in name map.) (Residue 295: GLY, Nonterminal, was not found in name map.) (Residue 296: GLY, Nonterminal, was not found in name map.) (Residue 297: THR, Nonterminal, was not found in name map.) (Residue 298: VAL, Nonterminal, was not found in name map.) (Residue 299: ILE, Nonterminal, was not found in name map.) (Residue 300: SER, Nonterminal, was not found in name map.) (Residue 301: GLU, Nonterminal, was not found in name map.) (Residue 302: GLU, Nonterminal, was not found in name map.) (Residue 303: ILE, Nonterminal, was not found in name map.) (Residue 304: GLY, Nonterminal, was not found in name map.) (Residue 305: MET, Nonterminal, was not found in name map.) (Residue 306: GLU, Nonterminal, was not found in name map.) (Residue 307: LEU, Nonterminal, was not found in name map.) (Residue 308: GLU, Nonterminal, was not found in name map.) (Residue 309: LYS, Nonterminal, was not found in name map.) (Residue 310: ALA, Nonterminal, was not found in name map.) (Residue 311: THR, Nonterminal, was not found in name map.) (Residue 312: LEU, Nonterminal, was not found in name map.) (Residue 313: GLU, Nonterminal, was not found in name map.) (Residue 314: ASP, Nonterminal, was not found in name map.) (Residue 315: LEU, Nonterminal, was not found in name map.) (Residue 316: GLY, Nonterminal, was not found in name map.) (Residue 317: GLN, Nonterminal, was not found in name map.) (Residue 318: ALA, Nonterminal, was not found in name map.) (Residue 319: LYS, Nonterminal, was not found in name map.) (Residue 320: ARG, Nonterminal, was not found in name map.) (Residue 321: VAL, Nonterminal, was not found in name map.) (Residue 322: VAL, Nonterminal, was not found in name map.) (Residue 323: ILE, Nonterminal, was not found in name map.) (Residue 324: ASN, Nonterminal, was not found in name map.) (Residue 325: LYS, Nonterminal, was not found in name map.) (Residue 326: ASP, Nonterminal, was not found in name map.) (Residue 327: THR, Nonterminal, was not found in name map.) (Residue 328: THR, Nonterminal, was not found in name map.) (Residue 329: THR, Nonterminal, was not found in name map.) (Residue 330: ILE, Nonterminal, was not found in name map.) (Residue 331: ILE, Nonterminal, was not found in name map.) (Residue 332: ASP, Nonterminal, was not found in name map.) (Residue 333: GLY, Nonterminal, was not found in name map.) (Residue 334: VAL, Nonterminal, was not found in name map.) (Residue 335: GLY, Nonterminal, was not found in name map.) (Residue 336: GLU, Nonterminal, was not found in name map.) (Residue 337: GLU, Nonterminal, was not found in name map.) (Residue 338: ALA, Nonterminal, was not found in name map.) (Residue 339: ALA, Nonterminal, was not found in name map.) (Residue 340: ILE, Nonterminal, was not found in name map.) (Residue 341: GLN, Nonterminal, was not found in name map.) (Residue 342: GLY, Nonterminal, was not found in name map.) (Residue 343: ARG, Nonterminal, was not found in name map.) (Residue 344: VAL, Nonterminal, was not found in name map.) (Residue 345: ALA, Nonterminal, was not found in name map.) (Residue 346: GLN, Nonterminal, was not found in name map.) (Residue 347: ILE, Nonterminal, was not found in name map.) (Residue 348: ARG, Nonterminal, was not found in name map.) (Residue 349: GLN, Nonterminal, was not found in name map.) (Residue 350: GLN, Nonterminal, was not found in name map.) (Residue 351: ILE, Nonterminal, was not found in name map.) (Residue 352: GLU, Nonterminal, was not found in name map.) (Residue 353: GLU, Nonterminal, was not found in name map.) (Residue 354: ALA, Nonterminal, was not found in name map.) (Residue 355: THR, Nonterminal, was not found in name map.) (Residue 356: SER, Nonterminal, was not found in name map.) (Residue 357: ASP, Nonterminal, was not found in name map.) (Residue 358: TYR, Nonterminal, was not found in name map.) (Residue 359: ASP, Nonterminal, was not found in name map.) (Residue 360: ARG, Nonterminal, was not found in name map.) (Residue 361: GLU, Nonterminal, was not found in name map.) (Residue 362: LYS, Nonterminal, was not found in name map.) (Residue 363: LEU, Nonterminal, was not found in name map.) (Residue 364: GLN, Nonterminal, was not found in name map.) (Residue 365: GLU, Nonterminal, was not found in name map.) (Residue 366: ARG, Nonterminal, was not found in name map.) (Residue 367: VAL, Nonterminal, was not found in name map.) (Residue 368: ALA, Nonterminal, was not found in name map.) (Residue 369: LYS, Nonterminal, was not found in name map.) (Residue 370: LEU, Nonterminal, was not found in name map.) (Residue 371: ALA, Nonterminal, was not found in name map.) (Residue 372: GLY, Nonterminal, was not found in name map.) (Residue 373: GLY, Nonterminal, was not found in name map.) (Residue 374: VAL, Nonterminal, was not found in name map.) (Residue 375: ALA, Nonterminal, was not found in name map.) (Residue 376: VAL, Nonterminal, was not found in name map.) (Residue 377: ILE, Nonterminal, was not found in name map.) (Residue 378: LYS, Nonterminal, was not found in name map.) (Residue 379: VAL, Nonterminal, was not found in name map.) (Residue 380: GLY, Nonterminal, was not found in name map.) (Residue 381: ALA, Nonterminal, was not found in name map.) (Residue 382: ALA, Nonterminal, was not found in name map.) (Residue 383: THR, Nonterminal, was not found in name map.) (Residue 384: GLU, Nonterminal, was not found in name map.) (Residue 385: VAL, Nonterminal, was not found in name map.) (Residue 386: GLU, Nonterminal, was not found in name map.) (Residue 387: MET, Nonterminal, was not found in name map.) (Residue 388: LYS, Nonterminal, was not found in name map.) (Residue 389: GLU, Nonterminal, was not found in name map.) (Residue 390: LYS, Nonterminal, was not found in name map.) (Residue 391: LYS, Nonterminal, was not found in name map.) (Residue 392: ALA, Nonterminal, was not found in name map.) (Residue 393: ARG, Nonterminal, was not found in name map.) (Residue 394: VAL, Nonterminal, was not found in name map.) (Residue 395: GLU, Nonterminal, was not found in name map.) (Residue 396: ASP, Nonterminal, was not found in name map.) (Residue 397: ALA, Nonterminal, was not found in name map.) (Residue 398: LEU, Nonterminal, was not found in name map.) (Residue 399: HID, Nonterminal, was not found in name map.) (Residue 400: ALA, Nonterminal, was not found in name map.) (Residue 401: THR, Nonterminal, was not found in name map.) (Residue 402: ARG, Nonterminal, was not found in name map.) (Residue 403: ALA, Nonterminal, was not found in name map.) (Residue 404: ALA, Nonterminal, was not found in name map.) (Residue 405: VAL, Nonterminal, was not found in name map.) (Residue 406: GLU, Nonterminal, was not found in name map.) (Residue 407: GLU, Nonterminal, was not found in name map.) (Residue 408: GLY, Nonterminal, was not found in name map.) (Residue 409: VAL, Nonterminal, was not found in name map.) (Residue 410: VAL, Nonterminal, was not found in name map.) (Residue 411: ALA, Nonterminal, was not found in name map.) (Residue 412: GLY, Nonterminal, was not found in name map.) (Residue 413: GLY, Nonterminal, was not found in name map.) (Residue 414: GLY, Nonterminal, was not found in name map.) (Residue 415: VAL, Nonterminal, was not found in name map.) (Residue 416: ALA, Nonterminal, was not found in name map.) (Residue 417: LEU, Nonterminal, was not found in name map.) (Residue 418: ILE, Nonterminal, was not found in name map.) (Residue 419: ARG, Nonterminal, was not found in name map.) (Residue 420: VAL, Nonterminal, was not found in name map.) (Residue 421: ALA, 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: ALA, Nonterminal, was not found in name map.) (Residue 426: ASP, Nonterminal, was not found in name map.) (Residue 427: LEU, Nonterminal, was not found in name map.) (Residue 428: ARG, Nonterminal, was not found in name map.) (Residue 429: GLY, Nonterminal, was not found in name map.) (Residue 430: GLN, Nonterminal, was not found in name map.) (Residue 431: ASN, Nonterminal, was not found in name map.) (Residue 432: GLU, Nonterminal, was not found in name map.) (Residue 433: ASP, Nonterminal, was not found in name map.) (Residue 434: GLN, Nonterminal, was not found in name map.) (Residue 435: ASN, Nonterminal, was not found in name map.) (Residue 436: VAL, Nonterminal, was not found in name map.) (Residue 437: GLY, Nonterminal, was not found in name map.) (Residue 438: ILE, Nonterminal, was not found in name map.) (Residue 439: LYS, Nonterminal, was not found in name map.) (Residue 440: VAL, Nonterminal, was not found in name map.) (Residue 441: ALA, Nonterminal, was not found in name map.) (Residue 442: LEU, Nonterminal, was not found in name map.) (Residue 443: ARG, Nonterminal, was not found in name map.) (Residue 444: ALA, Nonterminal, was not found in name map.) (Residue 445: MET, Nonterminal, was not found in name map.) (Residue 446: GLU, Nonterminal, was not found in name map.) (Residue 447: ALA, Nonterminal, was not found in name map.) (Residue 448: PRO, Nonterminal, was not found in name map.) (Residue 449: LEU, Nonterminal, was not found in name map.) (Residue 450: ARG, Nonterminal, was not found in name map.) (Residue 451: GLN, Nonterminal, was not found in name map.) (Residue 452: ILE, Nonterminal, was not found in name map.) (Residue 453: VAL, Nonterminal, was not found in name map.) (Residue 454: LEU, Nonterminal, was not found in name map.) (Residue 455: ASN, Nonterminal, was not found in name map.) (Residue 456: CYS, Nonterminal, was not found in name map.) (Residue 457: GLY, Nonterminal, was not found in name map.) (Residue 458: GLU, Nonterminal, was not found in name map.) (Residue 459: GLU, Nonterminal, was not found in name map.) (Residue 460: PRO, Nonterminal, was not found in name map.) (Residue 461: SER, Nonterminal, was not found in name map.) (Residue 462: VAL, Nonterminal, was not found in name map.) (Residue 463: VAL, Nonterminal, was not found in name map.) (Residue 464: ALA, Nonterminal, was not found in name map.) (Residue 465: ASN, Nonterminal, was not found in name map.) (Residue 466: THR, Nonterminal, was not found in name map.) (Residue 467: VAL, Nonterminal, was not found in name map.) (Residue 468: LYS, Nonterminal, was not found in name map.) (Residue 469: GLY, Nonterminal, was not found in name map.) (Residue 470: GLY, Nonterminal, was not found in name map.) (Residue 471: ASP, Nonterminal, was not found in name map.) (Residue 472: GLY, Nonterminal, was not found in name map.) (Residue 473: ASN, 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: TYR, Nonterminal, was not found in name map.) (Residue 477: ASN, Nonterminal, was not found in name map.) (Residue 478: ALA, Nonterminal, was not found in name map.) (Residue 479: ALA, Nonterminal, was not found in name map.) (Residue 480: THR, Nonterminal, was not found in name map.) (Residue 481: GLU, Nonterminal, was not found in name map.) (Residue 482: GLU, Nonterminal, was not found in name map.) (Residue 483: TYR, Nonterminal, was not found in name map.) (Residue 484: GLY, Nonterminal, was not found in name map.) (Residue 485: ASN, Nonterminal, was not found in name map.) (Residue 486: MET, Nonterminal, was not found in name map.) (Residue 487: ILE, Nonterminal, was not found in name map.) (Residue 488: ASP, Nonterminal, was not found in name map.) (Residue 489: MET, Nonterminal, was not found in name map.) (Residue 490: GLY, Nonterminal, was not found in name map.) (Residue 491: ILE, Nonterminal, was not found in name map.) (Residue 492: LEU, Nonterminal, was not found in name map.) (Residue 493: ASP, Nonterminal, was not found in name map.) (Residue 494: PRO, Nonterminal, was not found in name map.) (Residue 495: THR, Nonterminal, was not found in name map.) (Residue 496: LYS, Nonterminal, was not found in name map.) (Residue 497: VAL, Nonterminal, was not found in name map.) (Residue 498: THR, Nonterminal, was not found in name map.) (Residue 499: ARG, Nonterminal, was not found in name map.) (Residue 500: SER, Nonterminal, was not found in name map.) (Residue 501: ALA, Nonterminal, was not found in name map.) (Residue 502: LEU, Nonterminal, was not found in name map.) (Residue 503: GLN, Nonterminal, was not found in name map.) (Residue 504: TYR, Nonterminal, was not found in name map.) (Residue 505: ALA, Nonterminal, was not found in name map.) (Residue 506: ALA, Nonterminal, was not found in name map.) (Residue 507: SER, Nonterminal, was not found in name map.) (Residue 508: VAL, Nonterminal, was not found in name map.) (Residue 509: ALA, Nonterminal, was not found in name map.) (Residue 510: GLY, Nonterminal, was not found in name map.) (Residue 511: LEU, Nonterminal, was not found in name map.) (Residue 512: MET, Nonterminal, was not found in name map.) (Residue 513: ILE, Nonterminal, was not found in name map.) (Residue 514: THR, Nonterminal, was not found in name map.) (Residue 515: THR, Nonterminal, was not found in name map.) (Residue 516: GLU, Nonterminal, was not found in name map.) (Residue 517: CYS, Nonterminal, was not found in name map.) (Residue 518: MET, Nonterminal, was not found in name map.) (Residue 519: VAL, Nonterminal, was not found in name map.) (Residue 520: THR, Nonterminal, was not found in name map.) (Residue 521: ASP, Nonterminal, was not found in name map.) (Residue 522: LEU, Nonterminal, was not found in name map.) Mapped residue PRO, term: Terminal/last, seq. number: 523 to: CPRO. Joining NALA - ALA Joining ALA - LYS Joining LYS - ASP Joining ASP - VAL Joining VAL - LYS Joining LYS - PHE Joining PHE - GLY Joining GLY - ASN Joining ASN - ASP Joining ASP - ALA Joining ALA - ARG Joining ARG - VAL Joining VAL - LYS Joining LYS - MET Joining MET - LEU Joining LEU - ARG Joining ARG - GLY Joining GLY - VAL Joining VAL - ASN Joining ASN - VAL Joining VAL - LEU Joining LEU - ALA Joining ALA - ASP Joining ASP - ALA Joining ALA - VAL Joining VAL - LYS Joining LYS - VAL Joining VAL - THR Joining THR - LEU Joining LEU - GLY Joining GLY - PRO Joining PRO - LYS Joining LYS - GLY Joining GLY - ARG Joining ARG - ASN Joining ASN - VAL Joining VAL - VAL Joining VAL - LEU Joining LEU - ASP Joining ASP - LYS Joining LYS - SER Joining SER - PHE Joining PHE - GLY Joining GLY - ALA Joining ALA - PRO Joining PRO - THR Joining THR - ILE Joining ILE - THR Joining THR - LYS Joining LYS - ASP Joining ASP - GLY Joining GLY - VAL Joining VAL - SER Joining SER - VAL Joining VAL - ALA Joining ALA - ARG Joining ARG - GLU Joining GLU - ILE Joining ILE - GLU Joining GLU - LEU Joining LEU - GLU Joining GLU - ASP Joining ASP - LYS Joining LYS - PHE Joining PHE - GLU Joining GLU - ASN Joining ASN - MET Joining MET - GLY Joining GLY - ALA Joining ALA - GLN Joining GLN - MET Joining MET - VAL Joining VAL - LYS Joining LYS - GLU Joining GLU - VAL Joining VAL - ALA Joining ALA - SER Joining SER - LYS Joining LYS - ALA Joining ALA - ASN Joining ASN - ASP Joining ASP - ALA Joining ALA - ALA Joining ALA - GLY Joining GLY - ASP Joining ASP - GLY Joining GLY - THR Joining THR - THR Joining THR - THR Joining THR - ALA Joining ALA - THR Joining THR - VAL Joining VAL - LEU Joining LEU - ALA Joining ALA - GLN Joining GLN - ALA Joining ALA - ILE Joining ILE - ILE Joining ILE - THR Joining THR - GLU Joining GLU - GLY Joining GLY - LEU Joining LEU - LYS Joining LYS - ALA Joining ALA - VAL Joining VAL - ALA Joining ALA - ALA Joining ALA - GLY Joining GLY - MET Joining MET - ASN Joining ASN - PRO Joining PRO - MET Joining MET - ASP Joining ASP - LEU Joining LEU - LYS Joining LYS - ARG Joining ARG - GLY Joining GLY - ILE Joining ILE - ASP Joining ASP - LYS Joining LYS - ALA Joining ALA - VAL Joining VAL - THR Joining THR - ALA Joining ALA - ALA Joining ALA - VAL Joining VAL - GLU Joining GLU - GLU Joining GLU - LEU Joining LEU - LYS Joining LYS - ALA Joining ALA - LEU Joining LEU - SER Joining SER - VAL Joining VAL - PRO Joining PRO - CYS Joining CYS - SER Joining SER - ASP Joining ASP - SER Joining SER - LYS Joining LYS - ALA Joining ALA - ILE Joining ILE - ALA Joining ALA - GLN Joining GLN - VAL Joining VAL - GLY Joining GLY - THR Joining THR - ILE Joining ILE - SER Joining SER - ALA Joining ALA - ASN Joining ASN - SER Joining SER - ASP Joining ASP - GLU Joining GLU - THR Joining THR - VAL Joining VAL - GLY Joining GLY - LYS Joining LYS - LEU Joining LEU - ILE Joining ILE - ALA Joining ALA - GLU Joining GLU - ALA Joining ALA - MET Joining MET - ASP Joining ASP - LYS Joining LYS - VAL Joining VAL - GLY Joining GLY - LYS Joining LYS - GLU Joining GLU - GLY Joining GLY - VAL Joining VAL - ILE Joining ILE - THR Joining THR - VAL Joining VAL - GLU Joining GLU - ASP Joining ASP - GLY Joining GLY - THR Joining THR - GLY Joining GLY - LEU Joining LEU - GLN Joining GLN - ASP Joining ASP - GLU Joining GLU - LEU Joining LEU - ASP Joining ASP - VAL Joining VAL - VAL Joining VAL - GLU Joining GLU - GLY Joining GLY - MET Joining MET - GLN Joining GLN - PHE Joining PHE - ASP Joining ASP - ARG Joining ARG - GLY Joining GLY - TYR Joining TYR - LEU Joining LEU - SER Joining SER - PRO Joining PRO - TYR Joining TYR - PHE Joining PHE - ILE Joining ILE - ASN Joining ASN - LYS Joining LYS - PRO Joining PRO - GLU Joining GLU - THR Joining THR - GLY Joining GLY - ALA Joining ALA - VAL Joining VAL - GLU Joining GLU - LEU Joining LEU - GLU Joining GLU - SER Joining SER - PRO Joining PRO - PHE Joining PHE - ILE Joining ILE - LEU Joining LEU - LEU Joining LEU - ALA Joining ALA - ASP Joining ASP - LYS Joining LYS - LYS Joining LYS - ILE Joining ILE - SER Joining SER - ASN Joining ASN - ILE Joining ILE - ARG Joining ARG - GLU Joining GLU - MET Joining MET - LEU Joining LEU - PRO Joining PRO - VAL Joining VAL - LEU Joining LEU - GLU Joining GLU - ALA Joining ALA - VAL Joining VAL - ALA Joining ALA - LYS Joining LYS - ALA Joining ALA - GLY Joining GLY - LYS Joining LYS - PRO Joining PRO - LEU Joining LEU - LEU Joining LEU - ILE Joining ILE - ILE Joining ILE - ALA Joining ALA - GLU Joining GLU - ASP Joining ASP - VAL Joining VAL - GLU Joining GLU - GLY Joining GLY - GLU Joining GLU - ALA Joining ALA - LEU Joining LEU - ALA Joining ALA - THR Joining THR - LEU Joining LEU - VAL Joining VAL - VAL Joining VAL - ASN Joining ASN - THR Joining THR - MET Joining MET - ARG Joining ARG - GLY Joining GLY - ILE Joining ILE - VAL Joining VAL - LYS Joining LYS - VAL Joining VAL - ALA Joining ALA - ALA Joining ALA - VAL Joining VAL - LYS Joining LYS - ALA Joining ALA - PRO Joining PRO - GLY Joining GLY - PHE Joining PHE - GLY Joining GLY - ASP Joining ASP - ARG Joining ARG - ARG Joining ARG - LYS Joining LYS - ALA Joining ALA - MET Joining MET - LEU Joining LEU - GLN Joining GLN - ASP Joining ASP - ILE Joining ILE - ALA Joining ALA - THR Joining THR - LEU Joining LEU - THR Joining THR - GLY Joining GLY - GLY Joining GLY - THR Joining THR - VAL Joining VAL - ILE Joining ILE - SER Joining SER - GLU Joining GLU - GLU Joining GLU - ILE Joining ILE - GLY Joining GLY - MET Joining MET - GLU Joining GLU - LEU Joining LEU - GLU Joining GLU - LYS Joining LYS - ALA Joining ALA - THR Joining THR - LEU Joining LEU - GLU Joining GLU - ASP Joining ASP - LEU Joining LEU - GLY Joining GLY - GLN Joining GLN - ALA Joining ALA - LYS Joining LYS - ARG Joining ARG - VAL Joining VAL - VAL Joining VAL - ILE Joining ILE - ASN Joining ASN - LYS Joining LYS - ASP Joining ASP - THR Joining THR - THR Joining THR - THR Joining THR - ILE Joining ILE - ILE Joining ILE - ASP Joining ASP - GLY Joining GLY - VAL Joining VAL - GLY Joining GLY - GLU Joining GLU - GLU Joining GLU - ALA Joining ALA - ALA Joining ALA - ILE Joining ILE - GLN Joining GLN - GLY Joining GLY - ARG Joining ARG - VAL Joining VAL - ALA Joining ALA - GLN Joining GLN - ILE Joining ILE - ARG Joining ARG - GLN Joining GLN - GLN Joining GLN - ILE Joining ILE - GLU Joining GLU - GLU Joining GLU - ALA Joining ALA - THR Joining THR - SER Joining SER - ASP Joining ASP - TYR Joining TYR - ASP Joining ASP - ARG Joining ARG - GLU Joining GLU - LYS Joining LYS - LEU Joining LEU - GLN Joining GLN - GLU Joining GLU - ARG Joining ARG - VAL Joining VAL - ALA Joining ALA - LYS Joining LYS - LEU Joining LEU - ALA Joining ALA - GLY Joining GLY - GLY Joining GLY - VAL Joining VAL - ALA Joining ALA - VAL Joining VAL - ILE Joining ILE - LYS Joining LYS - VAL Joining VAL - GLY Joining GLY - ALA Joining ALA - ALA Joining ALA - THR Joining THR - GLU Joining GLU - VAL Joining VAL - GLU Joining GLU - MET Joining MET - LYS Joining LYS - GLU Joining GLU - LYS Joining LYS - LYS Joining LYS - ALA Joining ALA - ARG Joining ARG - VAL Joining VAL - GLU Joining GLU - ASP Joining ASP - ALA Joining ALA - LEU Joining LEU - HID Joining HID - ALA Joining ALA - THR Joining THR - ARG Joining ARG - ALA Joining ALA - ALA Joining ALA - VAL Joining VAL - GLU Joining GLU - GLU Joining GLU - GLY Joining GLY - VAL Joining VAL - VAL Joining VAL - ALA Joining ALA - GLY Joining GLY - GLY Joining GLY - GLY Joining GLY - VAL Joining VAL - ALA Joining ALA - LEU Joining LEU - ILE Joining ILE - ARG Joining ARG - VAL Joining VAL - ALA Joining ALA - SER Joining SER - LYS Joining LYS - LEU Joining LEU - ALA Joining ALA - ASP Joining ASP - LEU Joining LEU - ARG Joining ARG - GLY Joining GLY - GLN Joining GLN - ASN Joining ASN - GLU Joining GLU - ASP Joining ASP - GLN Joining GLN - ASN Joining ASN - VAL Joining VAL - GLY Joining GLY - ILE Joining ILE - LYS Joining LYS - VAL Joining VAL - ALA Joining ALA - LEU Joining LEU - ARG Joining ARG - ALA Joining ALA - MET Joining MET - GLU Joining GLU - ALA Joining ALA - PRO Joining PRO - LEU Joining LEU - ARG Joining ARG - GLN Joining GLN - ILE Joining ILE - VAL Joining VAL - LEU Joining LEU - ASN Joining ASN - CYS Joining CYS - GLY Joining GLY - GLU Joining GLU - GLU Joining GLU - PRO Joining PRO - SER Joining SER - VAL Joining VAL - VAL Joining VAL - ALA Joining ALA - ASN Joining ASN - THR Joining THR - VAL Joining VAL - LYS Joining LYS - GLY Joining GLY - GLY Joining GLY - ASP Joining ASP - GLY Joining GLY - ASN Joining ASN - TYR Joining TYR - GLY Joining GLY - TYR Joining TYR - ASN Joining ASN - ALA Joining ALA - ALA Joining ALA - THR Joining THR - GLU Joining GLU - GLU Joining GLU - TYR Joining TYR - GLY Joining GLY - ASN Joining ASN - MET Joining MET - ILE Joining ILE - ASP Joining ASP - MET Joining MET - GLY Joining GLY - ILE Joining ILE - LEU Joining LEU - ASP Joining ASP - PRO Joining PRO - THR Joining THR - LYS Joining LYS - VAL Joining VAL - THR Joining THR - ARG Joining ARG - SER Joining SER - ALA Joining ALA - LEU Joining LEU - GLN Joining GLN - TYR Joining TYR - ALA Joining ALA - ALA Joining ALA - SER Joining SER - VAL Joining VAL - ALA Joining ALA - GLY Joining GLY - LEU Joining LEU - MET Joining MET - ILE Joining ILE - THR Joining THR - THR Joining THR - GLU Joining GLU - CYS Joining CYS - MET Joining MET - VAL Joining VAL - THR Joining THR - ASP Joining ASP - LEU Joining LEU - CPRO Added missing heavy atom: .R.A total atoms in file: 3855 Leap added 3980 missing atoms according to residue templates: 1 Heavy 3979 H / lone pairs >> >> w = loadpdb 1SVT_chainA_waters.pdb Loading PDB file: ./1SVT_chainA_waters.pdb Enter zPdbReadScan from call depth 0. Exit zPdbReadScan from call depth 0. Matching PDB residue names to LEaP variables. (Residue 0: HOH, Terminal/beginning, was not found in name map.) (Residue 1: HOH, Nonterminal, was not found in name map.) (Residue 2: HOH, Nonterminal, was not found in name map.) (Residue 3: HOH, Nonterminal, was not found in name map.) (Residue 4: HOH, Nonterminal, was not found in name map.) (Residue 5: HOH, Nonterminal, was not found in name map.) (Residue 6: HOH, Nonterminal, was not found in name map.) (Residue 7: HOH, Nonterminal, was not found in name map.) (Residue 8: HOH, Nonterminal, was not found in name map.) (Residue 9: HOH, Nonterminal, was not found in name map.) (Residue 10: HOH, Nonterminal, was not found in name map.) (Residue 11: HOH, Nonterminal, was not found in name map.) (Residue 12: HOH, Nonterminal, was not found in name map.) (Residue 13: HOH, Nonterminal, was not found in name map.) (Residue 14: HOH, Nonterminal, was not found in name map.) (Residue 15: HOH, Nonterminal, was not found in name map.) (Residue 16: HOH, Nonterminal, was not found in name map.) (Residue 17: HOH, Nonterminal, was not found in name map.) (Residue 18: HOH, Nonterminal, was not found in name map.) (Residue 19: HOH, Nonterminal, was not found in name map.) (Residue 20: HOH, Nonterminal, was not found in name map.) (Residue 21: HOH, Terminal/last, was not found in name map.) Starting new chain with TP3 Starting new chain with TP3 Starting new chain with TP3 Starting new chain with TP3 Starting new chain with TP3 Starting new chain with TP3 Starting new chain with TP3 Starting new chain with TP3 Starting new chain with TP3 Starting new chain with TP3 Starting new chain with TP3 Starting new chain with TP3 Starting new chain with TP3 Starting new chain with TP3 Starting new chain with TP3 Starting new chain with TP3 Starting new chain with TP3 Starting new chain with TP3 Starting new chain with TP3 Starting new chain with TP3 Starting new chain with TP3 total atoms in file: 22 Leap added 44 missing atoms according to residue templates: 44 H / lone pairs >> mol = combine {mol w} Sequence: Sequence: >> >> solvateoct mol TIP3PBOX 16.0 0.78 Scaling up box by a factor of 1.236725 to meet diagonal cut criterion Solute vdw bounding box: 66.436 54.276 99.995 Total bounding box for atom centers: 139.570 139.570 139.570 (box expansion for 'iso' is 95.8%) Solvent unit box: 18.774 18.774 18.774 The number of boxes: x= 8 y= 8 z= 8 Adding box at: x=0 y=0 z=0 Center of solvent box is: 65.710222, 65.710222, 65.710222 Adding box at: x=0 y=0 z=1 Center of solvent box is: 65.710222, 65.710222, 46.935873 Adding box at: x=0 y=0 z=2 Center of solvent box is: 65.710222, 65.710222, 28.161524 Adding box at: x=0 y=0 z=3 Center of solvent box is: 65.710222, 65.710222, 9.387175 Adding box at: x=0 y=0 z=4 Center of solvent box is: 65.710222, 65.710222, -9.387175 Adding box at: x=0 y=0 z=5 Center of solvent box is: 65.710222, 65.710222, -28.161524 Adding box at: x=0 y=0 z=6 Center of solvent box is: 65.710222, 65.710222, -46.935873 Adding box at: x=0 y=0 z=7 Center of solvent box is: 65.710222, 65.710222, -65.710222 Adding box at: x=0 y=1 z=0 Center of solvent box is: 65.710222, 46.935873, 65.710222 Adding box at: x=0 y=1 z=1 Center of solvent box is: 65.710222, 46.935873, 46.935873 Adding box at: x=0 y=1 z=2 Center of solvent box is: 65.710222, 46.935873, 28.161524 Adding box at: x=0 y=1 z=3 Center of solvent box is: 65.710222, 46.935873, 9.387175 Adding box at: x=0 y=1 z=4 Center of solvent box is: 65.710222, 46.935873, -9.387175 Adding box at: x=0 y=1 z=5 Center of solvent box is: 65.710222, 46.935873, -28.161524 Adding box at: x=0 y=1 z=6 Center of solvent box is: 65.710222, 46.935873, -46.935873 Adding box at: x=0 y=1 z=7 Center of solvent box is: 65.710222, 46.935873, -65.710222 Adding box at: x=0 y=2 z=0 Center of solvent box is: 65.710222, 28.161524, 65.710222 Adding box at: x=0 y=2 z=1 Center of solvent box is: 65.710222, 28.161524, 46.935873 Adding box at: x=0 y=2 z=2 Center of solvent box is: 65.710222, 28.161524, 28.161524 Adding box at: x=0 y=2 z=3 Center of solvent box is: 65.710222, 28.161524, 9.387175 Adding box at: x=0 y=2 z=4 Center of solvent box is: 65.710222, 28.161524, -9.387175 Adding box at: x=0 y=2 z=5 Center of solvent box is: 65.710222, 28.161524, -28.161524 Adding box at: x=0 y=2 z=6 Center of solvent box is: 65.710222, 28.161524, -46.935873 Adding box at: x=0 y=2 z=7 Center of solvent box is: 65.710222, 28.161524, -65.710222 Adding box at: x=0 y=3 z=0 Center of solvent box is: 65.710222, 9.387175, 65.710222 Adding box at: x=0 y=3 z=1 Center of solvent box is: 65.710222, 9.387175, 46.935873 Adding box at: x=0 y=3 z=2 Center of solvent box is: 65.710222, 9.387175, 28.161524 Adding box at: x=0 y=3 z=3 Center of solvent box is: 65.710222, 9.387175, 9.387175 Adding box at: x=0 y=3 z=4 Center of solvent box is: 65.710222, 9.387175, -9.387175 Adding box at: x=0 y=3 z=5 Center of solvent box is: 65.710222, 9.387175, -28.161524 Adding box at: x=0 y=3 z=6 Center of solvent box is: 65.710222, 9.387175, -46.935873 Adding box at: x=0 y=3 z=7 Center of solvent box is: 65.710222, 9.387175, -65.710222 Adding box at: x=0 y=4 z=0 Center of solvent box is: 65.710222, -9.387175, 65.710222 Adding box at: x=0 y=4 z=1 Center of solvent box is: 65.710222, -9.387175, 46.935873 Adding box at: x=0 y=4 z=2 Center of solvent box is: 65.710222, -9.387175, 28.161524 Adding box at: x=0 y=4 z=3 Center of solvent box is: 65.710222, -9.387175, 9.387175 Adding box at: x=0 y=4 z=4 Center of solvent box is: 65.710222, -9.387175, -9.387175 Adding box at: x=0 y=4 z=5 Center of solvent box is: 65.710222, -9.387175, -28.161524 Adding box at: x=0 y=4 z=6 Center of solvent box is: 65.710222, -9.387175, -46.935873 Adding box at: x=0 y=4 z=7 Center of solvent box is: 65.710222, -9.387175, -65.710222 Adding box at: x=0 y=5 z=0 Center of solvent box is: 65.710222, -28.161524, 65.710222 Adding box at: x=0 y=5 z=1 Center of solvent box is: 65.710222, -28.161524, 46.935873 Adding box at: x=0 y=5 z=2 Center of solvent box is: 65.710222, -28.161524, 28.161524 Adding box at: x=0 y=5 z=3 Center of solvent box is: 65.710222, -28.161524, 9.387175 Adding box at: x=0 y=5 z=4 Center of solvent box is: 65.710222, -28.161524, -9.387175 Adding box at: x=0 y=5 z=5 Center of solvent box is: 65.710222, -28.161524, -28.161524 Adding box at: x=0 y=5 z=6 Center of solvent box is: 65.710222, -28.161524, -46.935873 Adding box at: x=0 y=5 z=7 Center of solvent box is: 65.710222, -28.161524, -65.710222 Adding box at: x=0 y=6 z=0 Center of solvent box is: 65.710222, -46.935873, 65.710222 Adding box at: x=0 y=6 z=1 Center of solvent box is: 65.710222, -46.935873, 46.935873 Adding box at: x=0 y=6 z=2 Center of solvent box is: 65.710222, -46.935873, 28.161524 Adding box at: x=0 y=6 z=3 Center of solvent box is: 65.710222, -46.935873, 9.387175 Adding box at: x=0 y=6 z=4 Center of solvent box is: 65.710222, -46.935873, -9.387175 Adding box at: x=0 y=6 z=5 Center of solvent box is: 65.710222, -46.935873, -28.161524 Adding box at: x=0 y=6 z=6 Center of solvent box is: 65.710222, -46.935873, -46.935873 Adding box at: x=0 y=6 z=7 Center of solvent box is: 65.710222, -46.935873, -65.710222 Adding box at: x=0 y=7 z=0 Center of solvent box is: 65.710222, -65.710222, 65.710222 Adding box at: x=0 y=7 z=1 Center of solvent box is: 65.710222, -65.710222, 46.935873 Adding box at: x=0 y=7 z=2 Center of solvent box is: 65.710222, -65.710222, 28.161524 Adding box at: x=0 y=7 z=3 Center of solvent box is: 65.710222, -65.710222, 9.387175 Adding box at: x=0 y=7 z=4 Center of solvent box is: 65.710222, -65.710222, -9.387175 Adding box at: x=0 y=7 z=5 Center of solvent box is: 65.710222, -65.710222, -28.161524 Adding box at: x=0 y=7 z=6 Center of solvent box is: 65.710222, -65.710222, -46.935873 Adding box at: x=0 y=7 z=7 Center of solvent box is: 65.710222, -65.710222, -65.710222 Adding box at: x=1 y=0 z=0 Center of solvent box is: 46.935873, 65.710222, 65.710222 Adding box at: x=1 y=0 z=1 Center of solvent box is: 46.935873, 65.710222, 46.935873 Adding box at: x=1 y=0 z=2 Center of solvent box is: 46.935873, 65.710222, 28.161524 Adding box at: x=1 y=0 z=3 Center of solvent box is: 46.935873, 65.710222, 9.387175 Adding box at: x=1 y=0 z=4 Center of solvent box is: 46.935873, 65.710222, -9.387175 Adding box at: x=1 y=0 z=5 Center of solvent box is: 46.935873, 65.710222, -28.161524 Adding box at: x=1 y=0 z=6 Center of solvent box is: 46.935873, 65.710222, -46.935873 Adding box at: x=1 y=0 z=7 Center of solvent box is: 46.935873, 65.710222, -65.710222 Adding box at: x=1 y=1 z=0 Center of solvent box is: 46.935873, 46.935873, 65.710222 Adding box at: x=1 y=1 z=1 Center of solvent box is: 46.935873, 46.935873, 46.935873 Adding box at: x=1 y=1 z=2 Center of solvent box is: 46.935873, 46.935873, 28.161524 Adding box at: x=1 y=1 z=3 Center of solvent box is: 46.935873, 46.935873, 9.387175 Adding box at: x=1 y=1 z=4 Center of solvent box is: 46.935873, 46.935873, -9.387175 Adding box at: x=1 y=1 z=5 Center of solvent box is: 46.935873, 46.935873, -28.161524 Adding box at: x=1 y=1 z=6 Center of solvent box is: 46.935873, 46.935873, -46.935873 Adding box at: x=1 y=1 z=7 Center of solvent box is: 46.935873, 46.935873, -65.710222 Adding box at: x=1 y=2 z=0 Center of solvent box is: 46.935873, 28.161524, 65.710222 Adding box at: x=1 y=2 z=1 Center of solvent box is: 46.935873, 28.161524, 46.935873 Adding box at: x=1 y=2 z=2 Center of solvent box is: 46.935873, 28.161524, 28.161524 Adding box at: x=1 y=2 z=3 Center of solvent box is: 46.935873, 28.161524, 9.387175 Adding box at: x=1 y=2 z=4 Center of solvent box is: 46.935873, 28.161524, -9.387175 Adding box at: x=1 y=2 z=5 Center of solvent box is: 46.935873, 28.161524, -28.161524 Adding box at: x=1 y=2 z=6 Center of solvent box is: 46.935873, 28.161524, -46.935873 Adding box at: x=1 y=2 z=7 Center of solvent box is: 46.935873, 28.161524, -65.710222 Adding box at: x=1 y=3 z=0 Center of solvent box is: 46.935873, 9.387175, 65.710222 Adding box at: x=1 y=3 z=1 Center of solvent box is: 46.935873, 9.387175, 46.935873 Adding box at: x=1 y=3 z=2 Center of solvent box is: 46.935873, 9.387175, 28.161524 Adding box at: x=1 y=3 z=3 Center of solvent box is: 46.935873, 9.387175, 9.387175 Adding box at: x=1 y=3 z=4 Center of solvent box is: 46.935873, 9.387175, -9.387175 Adding box at: x=1 y=3 z=5 Center of solvent box is: 46.935873, 9.387175, -28.161524 Adding box at: x=1 y=3 z=6 Center of solvent box is: 46.935873, 9.387175, -46.935873 Adding box at: x=1 y=3 z=7 Center of solvent box is: 46.935873, 9.387175, -65.710222 Adding box at: x=1 y=4 z=0 Center of solvent box is: 46.935873, -9.387175, 65.710222 Adding box at: x=1 y=4 z=1 Center of solvent box is: 46.935873, -9.387175, 46.935873 Adding box at: x=1 y=4 z=2 Center of solvent box is: 46.935873, -9.387175, 28.161524 Adding box at: x=1 y=4 z=3 Center of solvent box is: 46.935873, -9.387175, 9.387175 Adding box at: x=1 y=4 z=4 Center of solvent box is: 46.935873, -9.387175, -9.387175 Adding box at: x=1 y=4 z=5 Center of solvent box is: 46.935873, -9.387175, -28.161524 Adding box at: x=1 y=4 z=6 Center of solvent box is: 46.935873, -9.387175, -46.935873 Adding box at: x=1 y=4 z=7 Center of solvent box is: 46.935873, -9.387175, -65.710222 Adding box at: x=1 y=5 z=0 Center of solvent box is: 46.935873, -28.161524, 65.710222 Adding box at: x=1 y=5 z=1 Center of solvent box is: 46.935873, -28.161524, 46.935873 Adding box at: x=1 y=5 z=2 Center of solvent box is: 46.935873, -28.161524, 28.161524 Adding box at: x=1 y=5 z=3 Center of solvent box is: 46.935873, -28.161524, 9.387175 Adding box at: x=1 y=5 z=4 Center of solvent box is: 46.935873, -28.161524, -9.387175 Adding box at: x=1 y=5 z=5 Center of solvent box is: 46.935873, -28.161524, -28.161524 Adding box at: x=1 y=5 z=6 Center of solvent box is: 46.935873, -28.161524, -46.935873 Adding box at: x=1 y=5 z=7 Center of solvent box is: 46.935873, -28.161524, -65.710222 Adding box at: x=1 y=6 z=0 Center of solvent box is: 46.935873, -46.935873, 65.710222 Adding box at: x=1 y=6 z=1 Center of solvent box is: 46.935873, -46.935873, 46.935873 Adding box at: x=1 y=6 z=2 Center of solvent box is: 46.935873, -46.935873, 28.161524 Adding box at: x=1 y=6 z=3 Center of solvent box is: 46.935873, -46.935873, 9.387175 Adding box at: x=1 y=6 z=4 Center of solvent box is: 46.935873, -46.935873, -9.387175 Adding box at: x=1 y=6 z=5 Center of solvent box is: 46.935873, -46.935873, -28.161524 Adding box at: x=1 y=6 z=6 Center of solvent box is: 46.935873, -46.935873, -46.935873 Adding box at: x=1 y=6 z=7 Center of solvent box is: 46.935873, -46.935873, -65.710222 Adding box at: x=1 y=7 z=0 Center of solvent box is: 46.935873, -65.710222, 65.710222 Adding box at: x=1 y=7 z=1 Center of solvent box is: 46.935873, -65.710222, 46.935873 Adding box at: x=1 y=7 z=2 Center of solvent box is: 46.935873, -65.710222, 28.161524 Adding box at: x=1 y=7 z=3 Center of solvent box is: 46.935873, -65.710222, 9.387175 Adding box at: x=1 y=7 z=4 Center of solvent box is: 46.935873, -65.710222, -9.387175 Adding box at: x=1 y=7 z=5 Center of solvent box is: 46.935873, -65.710222, -28.161524 Adding box at: x=1 y=7 z=6 Center of solvent box is: 46.935873, -65.710222, -46.935873 Adding box at: x=1 y=7 z=7 Center of solvent box is: 46.935873, -65.710222, -65.710222 Adding box at: x=2 y=0 z=0 Center of solvent box is: 28.161524, 65.710222, 65.710222 Adding box at: x=2 y=0 z=1 Center of solvent box is: 28.161524, 65.710222, 46.935873 Adding box at: x=2 y=0 z=2 Center of solvent box is: 28.161524, 65.710222, 28.161524 Adding box at: x=2 y=0 z=3 Center of solvent box is: 28.161524, 65.710222, 9.387175 Adding box at: x=2 y=0 z=4 Center of solvent box is: 28.161524, 65.710222, -9.387175 Adding box at: x=2 y=0 z=5 Center of solvent box is: 28.161524, 65.710222, -28.161524 Adding box at: x=2 y=0 z=6 Center of solvent box is: 28.161524, 65.710222, -46.935873 Adding box at: x=2 y=0 z=7 Center of solvent box is: 28.161524, 65.710222, -65.710222 Adding box at: x=2 y=1 z=0 Center of solvent box is: 28.161524, 46.935873, 65.710222 Adding box at: x=2 y=1 z=1 Center of solvent box is: 28.161524, 46.935873, 46.935873 Adding box at: x=2 y=1 z=2 Center of solvent box is: 28.161524, 46.935873, 28.161524 Adding box at: x=2 y=1 z=3 Center of solvent box is: 28.161524, 46.935873, 9.387175 Adding box at: x=2 y=1 z=4 Center of solvent box is: 28.161524, 46.935873, -9.387175 Adding box at: x=2 y=1 z=5 Center of solvent box is: 28.161524, 46.935873, -28.161524 Adding box at: x=2 y=1 z=6 Center of solvent box is: 28.161524, 46.935873, -46.935873 Adding box at: x=2 y=1 z=7 Center of solvent box is: 28.161524, 46.935873, -65.710222 Adding box at: x=2 y=2 z=0 Center of solvent box is: 28.161524, 28.161524, 65.710222 Adding box at: x=2 y=2 z=1 Center of solvent box is: 28.161524, 28.161524, 46.935873 Adding box at: x=2 y=2 z=2 Center of solvent box is: 28.161524, 28.161524, 28.161524 Adding box at: x=2 y=2 z=3 Center of solvent box is: 28.161524, 28.161524, 9.387175 Adding box at: x=2 y=2 z=4 Center of solvent box is: 28.161524, 28.161524, -9.387175 Adding box at: x=2 y=2 z=5 Center of solvent box is: 28.161524, 28.161524, -28.161524 Adding box at: x=2 y=2 z=6 Center of solvent box is: 28.161524, 28.161524, -46.935873 Adding box at: x=2 y=2 z=7 Center of solvent box is: 28.161524, 28.161524, -65.710222 Adding box at: x=2 y=3 z=0 Center of solvent box is: 28.161524, 9.387175, 65.710222 Adding box at: x=2 y=3 z=1 Center of solvent box is: 28.161524, 9.387175, 46.935873 Adding box at: x=2 y=3 z=2 Center of solvent box is: 28.161524, 9.387175, 28.161524 Adding box at: x=2 y=3 z=3 Center of solvent box is: 28.161524, 9.387175, 9.387175 Adding box at: x=2 y=3 z=4 Center of solvent box is: 28.161524, 9.387175, -9.387175 Adding box at: x=2 y=3 z=5 Center of solvent box is: 28.161524, 9.387175, -28.161524 Adding box at: x=2 y=3 z=6 Center of solvent box is: 28.161524, 9.387175, -46.935873 Adding box at: x=2 y=3 z=7 Center of solvent box is: 28.161524, 9.387175, -65.710222 Adding box at: x=2 y=4 z=0 Center of solvent box is: 28.161524, -9.387175, 65.710222 Adding box at: x=2 y=4 z=1 Center of solvent box is: 28.161524, -9.387175, 46.935873 Adding box at: x=2 y=4 z=2 Center of solvent box is: 28.161524, -9.387175, 28.161524 Adding box at: x=2 y=4 z=3 Center of solvent box is: 28.161524, -9.387175, 9.387175 Adding box at: x=2 y=4 z=4 Center of solvent box is: 28.161524, -9.387175, -9.387175 Adding box at: x=2 y=4 z=5 Center of solvent box is: 28.161524, -9.387175, -28.161524 Adding box at: x=2 y=4 z=6 Center of solvent box is: 28.161524, -9.387175, -46.935873 Adding box at: x=2 y=4 z=7 Center of solvent box is: 28.161524, -9.387175, -65.710222 Adding box at: x=2 y=5 z=0 Center of solvent box is: 28.161524, -28.161524, 65.710222 Adding box at: x=2 y=5 z=1 Center of solvent box is: 28.161524, -28.161524, 46.935873 Adding box at: x=2 y=5 z=2 Center of solvent box is: 28.161524, -28.161524, 28.161524 Adding box at: x=2 y=5 z=3 Center of solvent box is: 28.161524, -28.161524, 9.387175 Adding box at: x=2 y=5 z=4 Center of solvent box is: 28.161524, -28.161524, -9.387175 Adding box at: x=2 y=5 z=5 Center of solvent box is: 28.161524, -28.161524, -28.161524 Adding box at: x=2 y=5 z=6 Center of solvent box is: 28.161524, -28.161524, -46.935873 Adding box at: x=2 y=5 z=7 Center of solvent box is: 28.161524, -28.161524, -65.710222 Adding box at: x=2 y=6 z=0 Center of solvent box is: 28.161524, -46.935873, 65.710222 Adding box at: x=2 y=6 z=1 Center of solvent box is: 28.161524, -46.935873, 46.935873 Adding box at: x=2 y=6 z=2 Center of solvent box is: 28.161524, -46.935873, 28.161524 Adding box at: x=2 y=6 z=3 Center of solvent box is: 28.161524, -46.935873, 9.387175 Adding box at: x=2 y=6 z=4 Center of solvent box is: 28.161524, -46.935873, -9.387175 Adding box at: x=2 y=6 z=5 Center of solvent box is: 28.161524, -46.935873, -28.161524 Adding box at: x=2 y=6 z=6 Center of solvent box is: 28.161524, -46.935873, -46.935873 Adding box at: x=2 y=6 z=7 Center of solvent box is: 28.161524, -46.935873, -65.710222 Adding box at: x=2 y=7 z=0 Center of solvent box is: 28.161524, -65.710222, 65.710222 Adding box at: x=2 y=7 z=1 Center of solvent box is: 28.161524, -65.710222, 46.935873 Adding box at: x=2 y=7 z=2 Center of solvent box is: 28.161524, -65.710222, 28.161524 Adding box at: x=2 y=7 z=3 Center of solvent box is: 28.161524, -65.710222, 9.387175 Adding box at: x=2 y=7 z=4 Center of solvent box is: 28.161524, -65.710222, -9.387175 Adding box at: x=2 y=7 z=5 Center of solvent box is: 28.161524, -65.710222, -28.161524 Adding box at: x=2 y=7 z=6 Center of solvent box is: 28.161524, -65.710222, -46.935873 Adding box at: x=2 y=7 z=7 Center of solvent box is: 28.161524, -65.710222, -65.710222 Adding box at: x=3 y=0 z=0 Center of solvent box is: 9.387175, 65.710222, 65.710222 Adding box at: x=3 y=0 z=1 Center of solvent box is: 9.387175, 65.710222, 46.935873 Adding box at: x=3 y=0 z=2 Center of solvent box is: 9.387175, 65.710222, 28.161524 Adding box at: x=3 y=0 z=3 Center of solvent box is: 9.387175, 65.710222, 9.387175 Adding box at: x=3 y=0 z=4 Center of solvent box is: 9.387175, 65.710222, -9.387175 Adding box at: x=3 y=0 z=5 Center of solvent box is: 9.387175, 65.710222, -28.161524 Adding box at: x=3 y=0 z=6 Center of solvent box is: 9.387175, 65.710222, -46.935873 Adding box at: x=3 y=0 z=7 Center of solvent box is: 9.387175, 65.710222, -65.710222 Adding box at: x=3 y=1 z=0 Center of solvent box is: 9.387175, 46.935873, 65.710222 Adding box at: x=3 y=1 z=1 Center of solvent box is: 9.387175, 46.935873, 46.935873 Adding box at: x=3 y=1 z=2 Center of solvent box is: 9.387175, 46.935873, 28.161524 Adding box at: x=3 y=1 z=3 Center of solvent box is: 9.387175, 46.935873, 9.387175 Adding box at: x=3 y=1 z=4 Center of solvent box is: 9.387175, 46.935873, -9.387175 Adding box at: x=3 y=1 z=5 Center of solvent box is: 9.387175, 46.935873, -28.161524 Adding box at: x=3 y=1 z=6 Center of solvent box is: 9.387175, 46.935873, -46.935873 Adding box at: x=3 y=1 z=7 Center of solvent box is: 9.387175, 46.935873, -65.710222 Adding box at: x=3 y=2 z=0 Center of solvent box is: 9.387175, 28.161524, 65.710222 Adding box at: x=3 y=2 z=1 Center of solvent box is: 9.387175, 28.161524, 46.935873 Adding box at: x=3 y=2 z=2 Center of solvent box is: 9.387175, 28.161524, 28.161524 Adding box at: x=3 y=2 z=3 Center of solvent box is: 9.387175, 28.161524, 9.387175 Adding box at: x=3 y=2 z=4 Center of solvent box is: 9.387175, 28.161524, -9.387175 Adding box at: x=3 y=2 z=5 Center of solvent box is: 9.387175, 28.161524, -28.161524 Adding box at: x=3 y=2 z=6 Center of solvent box is: 9.387175, 28.161524, -46.935873 Adding box at: x=3 y=2 z=7 Center of solvent box is: 9.387175, 28.161524, -65.710222 Adding box at: x=3 y=3 z=0 Center of solvent box is: 9.387175, 9.387175, 65.710222 Adding box at: x=3 y=3 z=1 Center of solvent box is: 9.387175, 9.387175, 46.935873 Adding box at: x=3 y=3 z=2 Center of solvent box is: 9.387175, 9.387175, 28.161524 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, -9.387175 Adding box at: x=3 y=3 z=5 Center of solvent box is: 9.387175, 9.387175, -28.161524 Adding box at: x=3 y=3 z=6 Center of solvent box is: 9.387175, 9.387175, -46.935873 Adding box at: x=3 y=3 z=7 Center of solvent box is: 9.387175, 9.387175, -65.710222 Adding box at: x=3 y=4 z=0 Center of solvent box is: 9.387175, -9.387175, 65.710222 Adding box at: x=3 y=4 z=1 Center of solvent box is: 9.387175, -9.387175, 46.935873 Adding box at: x=3 y=4 z=2 Center of solvent box is: 9.387175, -9.387175, 28.161524 Adding box at: x=3 y=4 z=3 Center of solvent box is: 9.387175, -9.387175, 9.387175 Adding box at: x=3 y=4 z=4 Center of solvent box is: 9.387175, -9.387175, -9.387175 Adding box at: x=3 y=4 z=5 Center of solvent box is: 9.387175, -9.387175, -28.161524 Adding box at: x=3 y=4 z=6 Center of solvent box is: 9.387175, -9.387175, -46.935873 Adding box at: x=3 y=4 z=7 Center of solvent box is: 9.387175, -9.387175, -65.710222 Adding box at: x=3 y=5 z=0 Center of solvent box is: 9.387175, -28.161524, 65.710222 Adding box at: x=3 y=5 z=1 Center of solvent box is: 9.387175, -28.161524, 46.935873 Adding box at: x=3 y=5 z=2 Center of solvent box is: 9.387175, -28.161524, 28.161524 Adding box at: x=3 y=5 z=3 Center of solvent box is: 9.387175, -28.161524, 9.387175 Adding box at: x=3 y=5 z=4 Center of solvent box is: 9.387175, -28.161524, -9.387175 Adding box at: x=3 y=5 z=5 Center of solvent box is: 9.387175, -28.161524, -28.161524 Adding box at: x=3 y=5 z=6 Center of solvent box is: 9.387175, -28.161524, -46.935873 Adding box at: x=3 y=5 z=7 Center of solvent box is: 9.387175, -28.161524, -65.710222 Adding box at: x=3 y=6 z=0 Center of solvent box is: 9.387175, -46.935873, 65.710222 Adding box at: x=3 y=6 z=1 Center of solvent box is: 9.387175, -46.935873, 46.935873 Adding box at: x=3 y=6 z=2 Center of solvent box is: 9.387175, -46.935873, 28.161524 Adding box at: x=3 y=6 z=3 Center of solvent box is: 9.387175, -46.935873, 9.387175 Adding box at: x=3 y=6 z=4 Center of solvent box is: 9.387175, -46.935873, -9.387175 Adding box at: x=3 y=6 z=5 Center of solvent box is: 9.387175, -46.935873, -28.161524 Adding box at: x=3 y=6 z=6 Center of solvent box is: 9.387175, -46.935873, -46.935873 Adding box at: x=3 y=6 z=7 Center of solvent box is: 9.387175, -46.935873, -65.710222 Adding box at: x=3 y=7 z=0 Center of solvent box is: 9.387175, -65.710222, 65.710222 Adding box at: x=3 y=7 z=1 Center of solvent box is: 9.387175, -65.710222, 46.935873 Adding box at: x=3 y=7 z=2 Center of solvent box is: 9.387175, -65.710222, 28.161524 Adding box at: x=3 y=7 z=3 Center of solvent box is: 9.387175, -65.710222, 9.387175 Adding box at: x=3 y=7 z=4 Center of solvent box is: 9.387175, -65.710222, -9.387175 Adding box at: x=3 y=7 z=5 Center of solvent box is: 9.387175, -65.710222, -28.161524 Adding box at: x=3 y=7 z=6 Center of solvent box is: 9.387175, -65.710222, -46.935873 Adding box at: x=3 y=7 z=7 Center of solvent box is: 9.387175, -65.710222, -65.710222 Adding box at: x=4 y=0 z=0 Center of solvent box is: -9.387175, 65.710222, 65.710222 Adding box at: x=4 y=0 z=1 Center of solvent box is: -9.387175, 65.710222, 46.935873 Adding box at: x=4 y=0 z=2 Center of solvent box is: -9.387175, 65.710222, 28.161524 Adding box at: x=4 y=0 z=3 Center of solvent box is: -9.387175, 65.710222, 9.387175 Adding box at: x=4 y=0 z=4 Center of solvent box is: -9.387175, 65.710222, -9.387175 Adding box at: x=4 y=0 z=5 Center of solvent box is: -9.387175, 65.710222, -28.161524 Adding box at: x=4 y=0 z=6 Center of solvent box is: -9.387175, 65.710222, -46.935873 Adding box at: x=4 y=0 z=7 Center of solvent box is: -9.387175, 65.710222, -65.710222 Adding box at: x=4 y=1 z=0 Center of solvent box is: -9.387175, 46.935873, 65.710222 Adding box at: x=4 y=1 z=1 Center of solvent box is: -9.387175, 46.935873, 46.935873 Adding box at: x=4 y=1 z=2 Center of solvent box is: -9.387175, 46.935873, 28.161524 Adding box at: x=4 y=1 z=3 Center of solvent box is: -9.387175, 46.935873, 9.387175 Adding box at: x=4 y=1 z=4 Center of solvent box is: -9.387175, 46.935873, -9.387175 Adding box at: x=4 y=1 z=5 Center of solvent box is: -9.387175, 46.935873, -28.161524 Adding box at: x=4 y=1 z=6 Center of solvent box is: -9.387175, 46.935873, -46.935873 Adding box at: x=4 y=1 z=7 Center of solvent box is: -9.387175, 46.935873, -65.710222 Adding box at: x=4 y=2 z=0 Center of solvent box is: -9.387175, 28.161524, 65.710222 Adding box at: x=4 y=2 z=1 Center of solvent box is: -9.387175, 28.161524, 46.935873 Adding box at: x=4 y=2 z=2 Center of solvent box is: -9.387175, 28.161524, 28.161524 Adding box at: x=4 y=2 z=3 Center of solvent box is: -9.387175, 28.161524, 9.387175 Adding box at: x=4 y=2 z=4 Center of solvent box is: -9.387175, 28.161524, -9.387175 Adding box at: x=4 y=2 z=5 Center of solvent box is: -9.387175, 28.161524, -28.161524 Adding box at: x=4 y=2 z=6 Center of solvent box is: -9.387175, 28.161524, -46.935873 Adding box at: x=4 y=2 z=7 Center of solvent box is: -9.387175, 28.161524, -65.710222 Adding box at: x=4 y=3 z=0 Center of solvent box is: -9.387175, 9.387175, 65.710222 Adding box at: x=4 y=3 z=1 Center of solvent box is: -9.387175, 9.387175, 46.935873 Adding box at: x=4 y=3 z=2 Center of solvent box is: -9.387175, 9.387175, 28.161524 Adding box at: x=4 y=3 z=3 Center of solvent box is: -9.387175, 9.387175, 9.387175 Adding box at: x=4 y=3 z=4 Center of solvent box is: -9.387175, 9.387175, -9.387175 Adding box at: x=4 y=3 z=5 Center of solvent box is: -9.387175, 9.387175, -28.161524 Adding box at: x=4 y=3 z=6 Center of solvent box is: -9.387175, 9.387175, -46.935873 Adding box at: x=4 y=3 z=7 Center of solvent box is: -9.387175, 9.387175, -65.710222 Adding box at: x=4 y=4 z=0 Center of solvent box is: -9.387175, -9.387175, 65.710222 Adding box at: x=4 y=4 z=1 Center of solvent box is: -9.387175, -9.387175, 46.935873 Adding box at: x=4 y=4 z=2 Center of solvent box is: -9.387175, -9.387175, 28.161524 Adding box at: x=4 y=4 z=3 Center of solvent box is: -9.387175, -9.387175, 9.387175 Adding box at: x=4 y=4 z=4 Center of solvent box is: -9.387175, -9.387175, -9.387175 Adding box at: x=4 y=4 z=5 Center of solvent box is: -9.387175, -9.387175, -28.161524 Adding box at: x=4 y=4 z=6 Center of solvent box is: -9.387175, -9.387175, -46.935873 Adding box at: x=4 y=4 z=7 Center of solvent box is: -9.387175, -9.387175, -65.710222 Adding box at: x=4 y=5 z=0 Center of solvent box is: -9.387175, -28.161524, 65.710222 Adding box at: x=4 y=5 z=1 Center of solvent box is: -9.387175, -28.161524, 46.935873 Adding box at: x=4 y=5 z=2 Center of solvent box is: -9.387175, -28.161524, 28.161524 Adding box at: x=4 y=5 z=3 Center of solvent box is: -9.387175, -28.161524, 9.387175 Adding box at: x=4 y=5 z=4 Center of solvent box is: -9.387175, -28.161524, -9.387175 Adding box at: x=4 y=5 z=5 Center of solvent box is: -9.387175, -28.161524, -28.161524 Adding box at: x=4 y=5 z=6 Center of solvent box is: -9.387175, -28.161524, -46.935873 Adding box at: x=4 y=5 z=7 Center of solvent box is: -9.387175, -28.161524, -65.710222 Adding box at: x=4 y=6 z=0 Center of solvent box is: -9.387175, -46.935873, 65.710222 Adding box at: x=4 y=6 z=1 Center of solvent box is: -9.387175, -46.935873, 46.935873 Adding box at: x=4 y=6 z=2 Center of solvent box is: -9.387175, -46.935873, 28.161524 Adding box at: x=4 y=6 z=3 Center of solvent box is: -9.387175, -46.935873, 9.387175 Adding box at: x=4 y=6 z=4 Center of solvent box is: -9.387175, -46.935873, -9.387175 Adding box at: x=4 y=6 z=5 Center of solvent box is: -9.387175, -46.935873, -28.161524 Adding box at: x=4 y=6 z=6 Center of solvent box is: -9.387175, -46.935873, -46.935873 Adding box at: x=4 y=6 z=7 Center of solvent box is: -9.387175, -46.935873, -65.710222 Adding box at: x=4 y=7 z=0 Center of solvent box is: -9.387175, -65.710222, 65.710222 Adding box at: x=4 y=7 z=1 Center of solvent box is: -9.387175, -65.710222, 46.935873 Adding box at: x=4 y=7 z=2 Center of solvent box is: -9.387175, -65.710222, 28.161524 Adding box at: x=4 y=7 z=3 Center of solvent box is: -9.387175, -65.710222, 9.387175 Adding box at: x=4 y=7 z=4 Center of solvent box is: -9.387175, -65.710222, -9.387175 Adding box at: x=4 y=7 z=5 Center of solvent box is: -9.387175, -65.710222, -28.161524 Adding box at: x=4 y=7 z=6 Center of solvent box is: -9.387175, -65.710222, -46.935873 Adding box at: x=4 y=7 z=7 Center of solvent box is: -9.387175, -65.710222, -65.710222 Adding box at: x=5 y=0 z=0 Center of solvent box is: -28.161524, 65.710222, 65.710222 Adding box at: x=5 y=0 z=1 Center of solvent box is: -28.161524, 65.710222, 46.935873 Adding box at: x=5 y=0 z=2 Center of solvent box is: -28.161524, 65.710222, 28.161524 Adding box at: x=5 y=0 z=3 Center of solvent box is: -28.161524, 65.710222, 9.387175 Adding box at: x=5 y=0 z=4 Center of solvent box is: -28.161524, 65.710222, -9.387175 Adding box at: x=5 y=0 z=5 Center of solvent box is: -28.161524, 65.710222, -28.161524 Adding box at: x=5 y=0 z=6 Center of solvent box is: -28.161524, 65.710222, -46.935873 Adding box at: x=5 y=0 z=7 Center of solvent box is: -28.161524, 65.710222, -65.710222 Adding box at: x=5 y=1 z=0 Center of solvent box is: -28.161524, 46.935873, 65.710222 Adding box at: x=5 y=1 z=1 Center of solvent box is: -28.161524, 46.935873, 46.935873 Adding box at: x=5 y=1 z=2 Center of solvent box is: -28.161524, 46.935873, 28.161524 Adding box at: x=5 y=1 z=3 Center of solvent box is: -28.161524, 46.935873, 9.387175 Adding box at: x=5 y=1 z=4 Center of solvent box is: -28.161524, 46.935873, -9.387175 Adding box at: x=5 y=1 z=5 Center of solvent box is: -28.161524, 46.935873, -28.161524 Adding box at: x=5 y=1 z=6 Center of solvent box is: -28.161524, 46.935873, -46.935873 Adding box at: x=5 y=1 z=7 Center of solvent box is: -28.161524, 46.935873, -65.710222 Adding box at: x=5 y=2 z=0 Center of solvent box is: -28.161524, 28.161524, 65.710222 Adding box at: x=5 y=2 z=1 Center of solvent box is: -28.161524, 28.161524, 46.935873 Adding box at: x=5 y=2 z=2 Center of solvent box is: -28.161524, 28.161524, 28.161524 Adding box at: x=5 y=2 z=3 Center of solvent box is: -28.161524, 28.161524, 9.387175 Adding box at: x=5 y=2 z=4 Center of solvent box is: -28.161524, 28.161524, -9.387175 Adding box at: x=5 y=2 z=5 Center of solvent box is: -28.161524, 28.161524, -28.161524 Adding box at: x=5 y=2 z=6 Center of solvent box is: -28.161524, 28.161524, -46.935873 Adding box at: x=5 y=2 z=7 Center of solvent box is: -28.161524, 28.161524, -65.710222 Adding box at: x=5 y=3 z=0 Center of solvent box is: -28.161524, 9.387175, 65.710222 Adding box at: x=5 y=3 z=1 Center of solvent box is: -28.161524, 9.387175, 46.935873 Adding box at: x=5 y=3 z=2 Center of solvent box is: -28.161524, 9.387175, 28.161524 Adding box at: x=5 y=3 z=3 Center of solvent box is: -28.161524, 9.387175, 9.387175 Adding box at: x=5 y=3 z=4 Center of solvent box is: -28.161524, 9.387175, -9.387175 Adding box at: x=5 y=3 z=5 Center of solvent box is: -28.161524, 9.387175, -28.161524 Adding box at: x=5 y=3 z=6 Center of solvent box is: -28.161524, 9.387175, -46.935873 Adding box at: x=5 y=3 z=7 Center of solvent box is: -28.161524, 9.387175, -65.710222 Adding box at: x=5 y=4 z=0 Center of solvent box is: -28.161524, -9.387175, 65.710222 Adding box at: x=5 y=4 z=1 Center of solvent box is: -28.161524, -9.387175, 46.935873 Adding box at: x=5 y=4 z=2 Center of solvent box is: -28.161524, -9.387175, 28.161524 Adding box at: x=5 y=4 z=3 Center of solvent box is: -28.161524, -9.387175, 9.387175 Adding box at: x=5 y=4 z=4 Center of solvent box is: -28.161524, -9.387175, -9.387175 Adding box at: x=5 y=4 z=5 Center of solvent box is: -28.161524, -9.387175, -28.161524 Adding box at: x=5 y=4 z=6 Center of solvent box is: -28.161524, -9.387175, -46.935873 Adding box at: x=5 y=4 z=7 Center of solvent box is: -28.161524, -9.387175, -65.710222 Adding box at: x=5 y=5 z=0 Center of solvent box is: -28.161524, -28.161524, 65.710222 Adding box at: x=5 y=5 z=1 Center of solvent box is: -28.161524, -28.161524, 46.935873 Adding box at: x=5 y=5 z=2 Center of solvent box is: -28.161524, -28.161524, 28.161524 Adding box at: x=5 y=5 z=3 Center of solvent box is: -28.161524, -28.161524, 9.387175 Adding box at: x=5 y=5 z=4 Center of solvent box is: -28.161524, -28.161524, -9.387175 Adding box at: x=5 y=5 z=5 Center of solvent box is: -28.161524, -28.161524, -28.161524 Adding box at: x=5 y=5 z=6 Center of solvent box is: -28.161524, -28.161524, -46.935873 Adding box at: x=5 y=5 z=7 Center of solvent box is: -28.161524, -28.161524, -65.710222 Adding box at: x=5 y=6 z=0 Center of solvent box is: -28.161524, -46.935873, 65.710222 Adding box at: x=5 y=6 z=1 Center of solvent box is: -28.161524, -46.935873, 46.935873 Adding box at: x=5 y=6 z=2 Center of solvent box is: -28.161524, -46.935873, 28.161524 Adding box at: x=5 y=6 z=3 Center of solvent box is: -28.161524, -46.935873, 9.387175 Adding box at: x=5 y=6 z=4 Center of solvent box is: -28.161524, -46.935873, -9.387175 Adding box at: x=5 y=6 z=5 Center of solvent box is: -28.161524, -46.935873, -28.161524 Adding box at: x=5 y=6 z=6 Center of solvent box is: -28.161524, -46.935873, -46.935873 Adding box at: x=5 y=6 z=7 Center of solvent box is: -28.161524, -46.935873, -65.710222 Adding box at: x=5 y=7 z=0 Center of solvent box is: -28.161524, -65.710222, 65.710222 Adding box at: x=5 y=7 z=1 Center of solvent box is: -28.161524, -65.710222, 46.935873 Adding box at: x=5 y=7 z=2 Center of solvent box is: -28.161524, -65.710222, 28.161524 Adding box at: x=5 y=7 z=3 Center of solvent box is: -28.161524, -65.710222, 9.387175 Adding box at: x=5 y=7 z=4 Center of solvent box is: -28.161524, -65.710222, -9.387175 Adding box at: x=5 y=7 z=5 Center of solvent box is: -28.161524, -65.710222, -28.161524 Adding box at: x=5 y=7 z=6 Center of solvent box is: -28.161524, -65.710222, -46.935873 Adding box at: x=5 y=7 z=7 Center of solvent box is: -28.161524, -65.710222, -65.710222 Adding box at: x=6 y=0 z=0 Center of solvent box is: -46.935873, 65.710222, 65.710222 Adding box at: x=6 y=0 z=1 Center of solvent box is: -46.935873, 65.710222, 46.935873 Adding box at: x=6 y=0 z=2 Center of solvent box is: -46.935873, 65.710222, 28.161524 Adding box at: x=6 y=0 z=3 Center of solvent box is: -46.935873, 65.710222, 9.387175 Adding box at: x=6 y=0 z=4 Center of solvent box is: -46.935873, 65.710222, -9.387175 Adding box at: x=6 y=0 z=5 Center of solvent box is: -46.935873, 65.710222, -28.161524 Adding box at: x=6 y=0 z=6 Center of solvent box is: -46.935873, 65.710222, -46.935873 Adding box at: x=6 y=0 z=7 Center of solvent box is: -46.935873, 65.710222, -65.710222 Adding box at: x=6 y=1 z=0 Center of solvent box is: -46.935873, 46.935873, 65.710222 Adding box at: x=6 y=1 z=1 Center of solvent box is: -46.935873, 46.935873, 46.935873 Adding box at: x=6 y=1 z=2 Center of solvent box is: -46.935873, 46.935873, 28.161524 Adding box at: x=6 y=1 z=3 Center of solvent box is: -46.935873, 46.935873, 9.387175 Adding box at: x=6 y=1 z=4 Center of solvent box is: -46.935873, 46.935873, -9.387175 Adding box at: x=6 y=1 z=5 Center of solvent box is: -46.935873, 46.935873, -28.161524 Adding box at: x=6 y=1 z=6 Center of solvent box is: -46.935873, 46.935873, -46.935873 Adding box at: x=6 y=1 z=7 Center of solvent box is: -46.935873, 46.935873, -65.710222 Adding box at: x=6 y=2 z=0 Center of solvent box is: -46.935873, 28.161524, 65.710222 Adding box at: x=6 y=2 z=1 Center of solvent box is: -46.935873, 28.161524, 46.935873 Adding box at: x=6 y=2 z=2 Center of solvent box is: -46.935873, 28.161524, 28.161524 Adding box at: x=6 y=2 z=3 Center of solvent box is: -46.935873, 28.161524, 9.387175 Adding box at: x=6 y=2 z=4 Center of solvent box is: -46.935873, 28.161524, -9.387175 Adding box at: x=6 y=2 z=5 Center of solvent box is: -46.935873, 28.161524, -28.161524 Adding box at: x=6 y=2 z=6 Center of solvent box is: -46.935873, 28.161524, -46.935873 Adding box at: x=6 y=2 z=7 Center of solvent box is: -46.935873, 28.161524, -65.710222 Adding box at: x=6 y=3 z=0 Center of solvent box is: -46.935873, 9.387175, 65.710222 Adding box at: x=6 y=3 z=1 Center of solvent box is: -46.935873, 9.387175, 46.935873 Adding box at: x=6 y=3 z=2 Center of solvent box is: -46.935873, 9.387175, 28.161524 Adding box at: x=6 y=3 z=3 Center of solvent box is: -46.935873, 9.387175, 9.387175 Adding box at: x=6 y=3 z=4 Center of solvent box is: -46.935873, 9.387175, -9.387175 Adding box at: x=6 y=3 z=5 Center of solvent box is: -46.935873, 9.387175, -28.161524 Adding box at: x=6 y=3 z=6 Center of solvent box is: -46.935873, 9.387175, -46.935873 Adding box at: x=6 y=3 z=7 Center of solvent box is: -46.935873, 9.387175, -65.710222 Adding box at: x=6 y=4 z=0 Center of solvent box is: -46.935873, -9.387175, 65.710222 Adding box at: x=6 y=4 z=1 Center of solvent box is: -46.935873, -9.387175, 46.935873 Adding box at: x=6 y=4 z=2 Center of solvent box is: -46.935873, -9.387175, 28.161524 Adding box at: x=6 y=4 z=3 Center of solvent box is: -46.935873, -9.387175, 9.387175 Adding box at: x=6 y=4 z=4 Center of solvent box is: -46.935873, -9.387175, -9.387175 Adding box at: x=6 y=4 z=5 Center of solvent box is: -46.935873, -9.387175, -28.161524 Adding box at: x=6 y=4 z=6 Center of solvent box is: -46.935873, -9.387175, -46.935873 Adding box at: x=6 y=4 z=7 Center of solvent box is: -46.935873, -9.387175, -65.710222 Adding box at: x=6 y=5 z=0 Center of solvent box is: -46.935873, -28.161524, 65.710222 Adding box at: x=6 y=5 z=1 Center of solvent box is: -46.935873, -28.161524, 46.935873 Adding box at: x=6 y=5 z=2 Center of solvent box is: -46.935873, -28.161524, 28.161524 Adding box at: x=6 y=5 z=3 Center of solvent box is: -46.935873, -28.161524, 9.387175 Adding box at: x=6 y=5 z=4 Center of solvent box is: -46.935873, -28.161524, -9.387175 Adding box at: x=6 y=5 z=5 Center of solvent box is: -46.935873, -28.161524, -28.161524 Adding box at: x=6 y=5 z=6 Center of solvent box is: -46.935873, -28.161524, -46.935873 Adding box at: x=6 y=5 z=7 Center of solvent box is: -46.935873, -28.161524, -65.710222 Adding box at: x=6 y=6 z=0 Center of solvent box is: -46.935873, -46.935873, 65.710222 Adding box at: x=6 y=6 z=1 Center of solvent box is: -46.935873, -46.935873, 46.935873 Adding box at: x=6 y=6 z=2 Center of solvent box is: -46.935873, -46.935873, 28.161524 Adding box at: x=6 y=6 z=3 Center of solvent box is: -46.935873, -46.935873, 9.387175 Adding box at: x=6 y=6 z=4 Center of solvent box is: -46.935873, -46.935873, -9.387175 Adding box at: x=6 y=6 z=5 Center of solvent box is: -46.935873, -46.935873, -28.161524 Adding box at: x=6 y=6 z=6 Center of solvent box is: -46.935873, -46.935873, -46.935873 Adding box at: x=6 y=6 z=7 Center of solvent box is: -46.935873, -46.935873, -65.710222 Adding box at: x=6 y=7 z=0 Center of solvent box is: -46.935873, -65.710222, 65.710222 Adding box at: x=6 y=7 z=1 Center of solvent box is: -46.935873, -65.710222, 46.935873 Adding box at: x=6 y=7 z=2 Center of solvent box is: -46.935873, -65.710222, 28.161524 Adding box at: x=6 y=7 z=3 Center of solvent box is: -46.935873, -65.710222, 9.387175 Adding box at: x=6 y=7 z=4 Center of solvent box is: -46.935873, -65.710222, -9.387175 Adding box at: x=6 y=7 z=5 Center of solvent box is: -46.935873, -65.710222, -28.161524 Adding box at: x=6 y=7 z=6 Center of solvent box is: -46.935873, -65.710222, -46.935873 Adding box at: x=6 y=7 z=7 Center of solvent box is: -46.935873, -65.710222, -65.710222 Adding box at: x=7 y=0 z=0 Center of solvent box is: -65.710222, 65.710222, 65.710222 Adding box at: x=7 y=0 z=1 Center of solvent box is: -65.710222, 65.710222, 46.935873 Adding box at: x=7 y=0 z=2 Center of solvent box is: -65.710222, 65.710222, 28.161524 Adding box at: x=7 y=0 z=3 Center of solvent box is: -65.710222, 65.710222, 9.387175 Adding box at: x=7 y=0 z=4 Center of solvent box is: -65.710222, 65.710222, -9.387175 Adding box at: x=7 y=0 z=5 Center of solvent box is: -65.710222, 65.710222, -28.161524 Adding box at: x=7 y=0 z=6 Center of solvent box is: -65.710222, 65.710222, -46.935873 Adding box at: x=7 y=0 z=7 Center of solvent box is: -65.710222, 65.710222, -65.710222 Adding box at: x=7 y=1 z=0 Center of solvent box is: -65.710222, 46.935873, 65.710222 Adding box at: x=7 y=1 z=1 Center of solvent box is: -65.710222, 46.935873, 46.935873 Adding box at: x=7 y=1 z=2 Center of solvent box is: -65.710222, 46.935873, 28.161524 Adding box at: x=7 y=1 z=3 Center of solvent box is: -65.710222, 46.935873, 9.387175 Adding box at: x=7 y=1 z=4 Center of solvent box is: -65.710222, 46.935873, -9.387175 Adding box at: x=7 y=1 z=5 Center of solvent box is: -65.710222, 46.935873, -28.161524 Adding box at: x=7 y=1 z=6 Center of solvent box is: -65.710222, 46.935873, -46.935873 Adding box at: x=7 y=1 z=7 Center of solvent box is: -65.710222, 46.935873, -65.710222 Adding box at: x=7 y=2 z=0 Center of solvent box is: -65.710222, 28.161524, 65.710222 Adding box at: x=7 y=2 z=1 Center of solvent box is: -65.710222, 28.161524, 46.935873 Adding box at: x=7 y=2 z=2 Center of solvent box is: -65.710222, 28.161524, 28.161524 Adding box at: x=7 y=2 z=3 Center of solvent box is: -65.710222, 28.161524, 9.387175 Adding box at: x=7 y=2 z=4 Center of solvent box is: -65.710222, 28.161524, -9.387175 Adding box at: x=7 y=2 z=5 Center of solvent box is: -65.710222, 28.161524, -28.161524 Adding box at: x=7 y=2 z=6 Center of solvent box is: -65.710222, 28.161524, -46.935873 Adding box at: x=7 y=2 z=7 Center of solvent box is: -65.710222, 28.161524, -65.710222 Adding box at: x=7 y=3 z=0 Center of solvent box is: -65.710222, 9.387175, 65.710222 Adding box at: x=7 y=3 z=1 Center of solvent box is: -65.710222, 9.387175, 46.935873 Adding box at: x=7 y=3 z=2 Center of solvent box is: -65.710222, 9.387175, 28.161524 Adding box at: x=7 y=3 z=3 Center of solvent box is: -65.710222, 9.387175, 9.387175 Adding box at: x=7 y=3 z=4 Center of solvent box is: -65.710222, 9.387175, -9.387175 Adding box at: x=7 y=3 z=5 Center of solvent box is: -65.710222, 9.387175, -28.161524 Adding box at: x=7 y=3 z=6 Center of solvent box is: -65.710222, 9.387175, -46.935873 Adding box at: x=7 y=3 z=7 Center of solvent box is: -65.710222, 9.387175, -65.710222 Adding box at: x=7 y=4 z=0 Center of solvent box is: -65.710222, -9.387175, 65.710222 Adding box at: x=7 y=4 z=1 Center of solvent box is: -65.710222, -9.387175, 46.935873 Adding box at: x=7 y=4 z=2 Center of solvent box is: -65.710222, -9.387175, 28.161524 Adding box at: x=7 y=4 z=3 Center of solvent box is: -65.710222, -9.387175, 9.387175 Adding box at: x=7 y=4 z=4 Center of solvent box is: -65.710222, -9.387175, -9.387175 Adding box at: x=7 y=4 z=5 Center of solvent box is: -65.710222, -9.387175, -28.161524 Adding box at: x=7 y=4 z=6 Center of solvent box is: -65.710222, -9.387175, -46.935873 Adding box at: x=7 y=4 z=7 Center of solvent box is: -65.710222, -9.387175, -65.710222 Adding box at: x=7 y=5 z=0 Center of solvent box is: -65.710222, -28.161524, 65.710222 Adding box at: x=7 y=5 z=1 Center of solvent box is: -65.710222, -28.161524, 46.935873 Adding box at: x=7 y=5 z=2 Center of solvent box is: -65.710222, -28.161524, 28.161524 Adding box at: x=7 y=5 z=3 Center of solvent box is: -65.710222, -28.161524, 9.387175 Adding box at: x=7 y=5 z=4 Center of solvent box is: -65.710222, -28.161524, -9.387175 Adding box at: x=7 y=5 z=5 Center of solvent box is: -65.710222, -28.161524, -28.161524 Adding box at: x=7 y=5 z=6 Center of solvent box is: -65.710222, -28.161524, -46.935873 Adding box at: x=7 y=5 z=7 Center of solvent box is: -65.710222, -28.161524, -65.710222 Adding box at: x=7 y=6 z=0 Center of solvent box is: -65.710222, -46.935873, 65.710222 Adding box at: x=7 y=6 z=1 Center of solvent box is: -65.710222, -46.935873, 46.935873 Adding box at: x=7 y=6 z=2 Center of solvent box is: -65.710222, -46.935873, 28.161524 Adding box at: x=7 y=6 z=3 Center of solvent box is: -65.710222, -46.935873, 9.387175 Adding box at: x=7 y=6 z=4 Center of solvent box is: -65.710222, -46.935873, -9.387175 Adding box at: x=7 y=6 z=5 Center of solvent box is: -65.710222, -46.935873, -28.161524 Adding box at: x=7 y=6 z=6 Center of solvent box is: -65.710222, -46.935873, -46.935873 Adding box at: x=7 y=6 z=7 Center of solvent box is: -65.710222, -46.935873, -65.710222 Adding box at: x=7 y=7 z=0 Center of solvent box is: -65.710222, -65.710222, 65.710222 Adding box at: x=7 y=7 z=1 Center of solvent box is: -65.710222, -65.710222, 46.935873 Adding box at: x=7 y=7 z=2 Center of solvent box is: -65.710222, -65.710222, 28.161524 Adding box at: x=7 y=7 z=3 Center of solvent box is: -65.710222, -65.710222, 9.387175 Adding box at: x=7 y=7 z=4 Center of solvent box is: -65.710222, -65.710222, -9.387175 Adding box at: x=7 y=7 z=5 Center of solvent box is: -65.710222, -65.710222, -28.161524 Adding box at: x=7 y=7 z=6 Center of solvent box is: -65.710222, -65.710222, -46.935873 Adding box at: x=7 y=7 z=7 Center of solvent box is: -65.710222, -65.710222, -65.710222 Volume: 1388840.499 A^3 (oct) Total mass 779203.692 amu, Density 0.932 g/cc Added 40168 residues. >> saveamberparm mol 1SVT_chainA_sol.prmtop 1SVT_chainA_sol.inpcrd Checking Unit. WARNING: The unperturbed charge of the unit: -18.000000 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. total 1370 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 CPRO 1 NALA 1 WAT 40190 ) (no restraints) > > quit Quit log started: Mon Oct 20 15:09:10 2008 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: /net/bccs/cbu/linux64/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: /net/bccs/cbu/linux64/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: /net/bccs/cbu/linux64/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: /net/bccs/cbu/linux64/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: /net/bccs/cbu/linux64/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: /net/bccs/cbu/linux64/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: /net/bccs/cbu/linux64/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: /net/bccs/cbu/linux64/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 > > mol = loadpdb 1SVT_chainA.pdb Loading PDB file: ./1SVT_chainA.pdb Enter zPdbReadScan from call depth 0. Exit zPdbReadScan from call depth 0. Matching PDB residue names to LEaP variables. Mapped residue ALA, term: Terminal/beginning, seq. number: 0 to: NALA. (Residue 1: ALA, Nonterminal, was not found in name map.) (Residue 2: LYS, Nonterminal, was not found in name map.) (Residue 3: ASP, Nonterminal, was not found in name map.) (Residue 4: VAL, Nonterminal, was not found in name map.) (Residue 5: LYS, Nonterminal, was not found in name map.) (Residue 6: PHE, Nonterminal, was not found in name map.) (Residue 7: GLY, Nonterminal, was not found in name map.) (Residue 8: ASN, Nonterminal, was not found in name map.) (Residue 9: ASP, Nonterminal, was not found in name map.) (Residue 10: ALA, Nonterminal, was not found in name map.) (Residue 11: ARG, Nonterminal, was not found in name map.) (Residue 12: VAL, Nonterminal, was not found in name map.) (Residue 13: LYS, Nonterminal, was not found in name map.) (Residue 14: MET, Nonterminal, was not found in name map.) (Residue 15: LEU, Nonterminal, was not found in name map.) (Residue 16: ARG, Nonterminal, was not found in name map.) (Residue 17: GLY, Nonterminal, was not found in name map.) (Residue 18: VAL, Nonterminal, was not found in name map.) (Residue 19: ASN, Nonterminal, was not found in name map.) (Residue 20: VAL, Nonterminal, was not found in name map.) (Residue 21: LEU, Nonterminal, was not found in name map.) (Residue 22: ALA, Nonterminal, was not found in name map.) (Residue 23: ASP, Nonterminal, was not found in name map.) (Residue 24: ALA, Nonterminal, was not found in name map.) (Residue 25: VAL, Nonterminal, was not found in name map.) (Residue 26: LYS, Nonterminal, was not found in name map.) (Residue 27: VAL, Nonterminal, was not found in name map.) (Residue 28: THR, Nonterminal, was not found in name map.) (Residue 29: LEU, Nonterminal, was not found in name map.) (Residue 30: GLY, Nonterminal, was not found in name map.) (Residue 31: PRO, Nonterminal, was not found in name map.) (Residue 32: LYS, Nonterminal, was not found in name map.) (Residue 33: GLY, Nonterminal, was not found in name map.) (Residue 34: ARG, Nonterminal, was not found in name map.) (Residue 35: ASN, Nonterminal, was not found in name map.) (Residue 36: VAL, Nonterminal, was not found in name map.) (Residue 37: VAL, Nonterminal, was not found in name map.) (Residue 38: LEU, Nonterminal, was not found in name map.) (Residue 39: ASP, Nonterminal, was not found in name map.) (Residue 40: LYS, Nonterminal, was not found in name map.) (Residue 41: SER, Nonterminal, was not found in name map.) (Residue 42: PHE, Nonterminal, was not found in name map.) (Residue 43: GLY, Nonterminal, was not found in name map.) (Residue 44: ALA, Nonterminal, was not found in name map.) (Residue 45: PRO, Nonterminal, was not found in name map.) (Residue 46: THR, Nonterminal, was not found in name map.) (Residue 47: ILE, Nonterminal, was not found in name map.) (Residue 48: THR, Nonterminal, was not found in name map.) (Residue 49: LYS, Nonterminal, was not found in name map.) (Residue 50: ASP, Nonterminal, was not found in name map.) (Residue 51: GLY, Nonterminal, was not found in name map.) (Residue 52: VAL, Nonterminal, was not found in name map.) (Residue 53: SER, Nonterminal, was not found in name map.) (Residue 54: VAL, Nonterminal, was not found in name map.) (Residue 55: ALA, Nonterminal, was not found in name map.) (Residue 56: ARG, Nonterminal, was not found in name map.) (Residue 57: GLU, Nonterminal, was not found in name map.) (Residue 58: ILE, Nonterminal, was not found in name map.) (Residue 59: GLU, Nonterminal, was not found in name map.) (Residue 60: LEU, Nonterminal, was not found in name map.) (Residue 61: GLU, Nonterminal, was not found in name map.) (Residue 62: ASP, Nonterminal, was not found in name map.) (Residue 63: LYS, Nonterminal, was not found in name map.) (Residue 64: PHE, Nonterminal, was not found in name map.) (Residue 65: GLU, Nonterminal, was not found in name map.) (Residue 66: ASN, Nonterminal, was not found in name map.) (Residue 67: MET, Nonterminal, was not found in name map.) (Residue 68: GLY, Nonterminal, was not found in name map.) (Residue 69: ALA, Nonterminal, was not found in name map.) (Residue 70: GLN, Nonterminal, was not found in name map.) (Residue 71: MET, Nonterminal, was not found in name map.) (Residue 72: VAL, Nonterminal, was not found in name map.) (Residue 73: LYS, Nonterminal, was not found in name map.) (Residue 74: GLU, Nonterminal, was not found in name map.) (Residue 75: VAL, Nonterminal, was not found in name map.) (Residue 76: ALA, Nonterminal, was not found in name map.) (Residue 77: SER, Nonterminal, was not found in name map.) (Residue 78: LYS, Nonterminal, was not found in name map.) (Residue 79: ALA, Nonterminal, was not found in name map.) (Residue 80: ASN, Nonterminal, was not found in name map.) (Residue 81: ASP, Nonterminal, was not found in name map.) (Residue 82: ALA, Nonterminal, was not found in name map.) (Residue 83: ALA, Nonterminal, was not found in name map.) (Residue 84: GLY, Nonterminal, was not found in name map.) (Residue 85: ASP, Nonterminal, was not found in name map.) (Residue 86: GLY, Nonterminal, was not found in name map.) (Residue 87: THR, Nonterminal, was not found in name map.) (Residue 88: THR, Nonterminal, was not found in name map.) (Residue 89: THR, Nonterminal, was not found in name map.) (Residue 90: ALA, Nonterminal, was not found in name map.) (Residue 91: THR, Nonterminal, was not found in name map.) (Residue 92: VAL, Nonterminal, was not found in name map.) (Residue 93: LEU, Nonterminal, was not found in name map.) (Residue 94: ALA, Nonterminal, was not found in name map.) (Residue 95: GLN, Nonterminal, was not found in name map.) (Residue 96: ALA, Nonterminal, was not found in name map.) (Residue 97: ILE, Nonterminal, was not found in name map.) (Residue 98: ILE, Nonterminal, was not found in name map.) (Residue 99: THR, Nonterminal, was not found in name map.) (Residue 100: GLU, Nonterminal, was not found in name map.) (Residue 101: GLY, Nonterminal, was not found in name map.) (Residue 102: LEU, Nonterminal, was not found in name map.) (Residue 103: LYS, Nonterminal, was not found in name map.) (Residue 104: ALA, Nonterminal, was not found in name map.) (Residue 105: VAL, Nonterminal, was not found in name map.) (Residue 106: ALA, Nonterminal, was not found in name map.) (Residue 107: ALA, Nonterminal, was not found in name map.) (Residue 108: GLY, Nonterminal, was not found in name map.) (Residue 109: MET, Nonterminal, was not found in name map.) (Residue 110: ASN, Nonterminal, was not found in name map.) (Residue 111: PRO, Nonterminal, was not found in name map.) (Residue 112: MET, Nonterminal, was not found in name map.) (Residue 113: ASP, Nonterminal, was not found in name map.) (Residue 114: LEU, Nonterminal, was not found in name map.) (Residue 115: LYS, Nonterminal, was not found in name map.) (Residue 116: ARG, Nonterminal, was not found in name map.) (Residue 117: GLY, Nonterminal, was not found in name map.) (Residue 118: ILE, Nonterminal, was not found in name map.) (Residue 119: ASP, Nonterminal, was not found in name map.) (Residue 120: LYS, Nonterminal, was not found in name map.) (Residue 121: ALA, Nonterminal, was not found in name map.) (Residue 122: VAL, Nonterminal, was not found in name map.) (Residue 123: THR, Nonterminal, was not found in name map.) (Residue 124: ALA, Nonterminal, was not found in name map.) (Residue 125: ALA, Nonterminal, was not found in name map.) (Residue 126: VAL, Nonterminal, was not found in name map.) (Residue 127: GLU, Nonterminal, was not found in name map.) (Residue 128: GLU, Nonterminal, was not found in name map.) (Residue 129: LEU, Nonterminal, was not found in name map.) (Residue 130: LYS, Nonterminal, was not found in name map.) (Residue 131: ALA, Nonterminal, was not found in name map.) (Residue 132: LEU, Nonterminal, was not found in name map.) (Residue 133: SER, Nonterminal, was not found in name map.) (Residue 134: VAL, Nonterminal, was not found in name map.) (Residue 135: PRO, Nonterminal, was not found in name map.) (Residue 136: CYS, Nonterminal, was not found in name map.) (Residue 137: SER, Nonterminal, was not found in name map.) (Residue 138: ASP, Nonterminal, was not found in name map.) (Residue 139: SER, Nonterminal, was not found in name map.) (Residue 140: LYS, Nonterminal, was not found in name map.) (Residue 141: ALA, Nonterminal, was not found in name map.) (Residue 142: ILE, Nonterminal, was not found in name map.) (Residue 143: ALA, Nonterminal, was not found in name map.) (Residue 144: GLN, 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: THR, Nonterminal, was not found in name map.) (Residue 148: ILE, Nonterminal, was not found in name map.) (Residue 149: SER, Nonterminal, was not found in name map.) (Residue 150: ALA, Nonterminal, was not found in name map.) (Residue 151: ASN, Nonterminal, was not found in name map.) (Residue 152: SER, Nonterminal, was not found in name map.) (Residue 153: ASP, Nonterminal, was not found in name map.) (Residue 154: GLU, Nonterminal, was not found in name map.) (Residue 155: THR, Nonterminal, was not found in name map.) (Residue 156: VAL, Nonterminal, was not found in name map.) (Residue 157: GLY, Nonterminal, was not found in name map.) (Residue 158: LYS, Nonterminal, was not found in name map.) (Residue 159: LEU, Nonterminal, was not found in name map.) (Residue 160: ILE, Nonterminal, was not found in name map.) (Residue 161: ALA, Nonterminal, was not found in name map.) (Residue 162: GLU, Nonterminal, was not found in name map.) (Residue 163: ALA, Nonterminal, was not found in name map.) (Residue 164: MET, Nonterminal, was not found in name map.) (Residue 165: ASP, Nonterminal, was not found in name map.) (Residue 166: LYS, Nonterminal, was not found in name map.) (Residue 167: VAL, Nonterminal, was not found in name map.) (Residue 168: GLY, Nonterminal, was not found in name map.) (Residue 169: LYS, Nonterminal, was not found in name map.) (Residue 170: GLU, Nonterminal, was not found in name map.) (Residue 171: GLY, Nonterminal, was not found in name map.) (Residue 172: VAL, Nonterminal, was not found in name map.) (Residue 173: ILE, Nonterminal, was not found in name map.) (Residue 174: THR, Nonterminal, was not found in name map.) (Residue 175: VAL, Nonterminal, was not found in name map.) (Residue 176: GLU, Nonterminal, was not found in name map.) (Residue 177: ASP, Nonterminal, was not found in name map.) (Residue 178: GLY, Nonterminal, was not found in name map.) (Residue 179: THR, Nonterminal, was not found in name map.) (Residue 180: GLY, Nonterminal, was not found in name map.) (Residue 181: LEU, Nonterminal, was not found in name map.) (Residue 182: GLN, Nonterminal, was not found in name map.) (Residue 183: ASP, Nonterminal, was not found in name map.) (Residue 184: GLU, Nonterminal, was not found in name map.) (Residue 185: LEU, Nonterminal, was not found in name map.) (Residue 186: ASP, Nonterminal, was not found in name map.) (Residue 187: VAL, Nonterminal, was not found in name map.) (Residue 188: VAL, Nonterminal, was not found in name map.) (Residue 189: GLU, Nonterminal, was not found in name map.) (Residue 190: GLY, Nonterminal, was not found in name map.) (Residue 191: MET, Nonterminal, was not found in name map.) (Residue 192: GLN, Nonterminal, was not found in name map.) (Residue 193: PHE, Nonterminal, was not found in name map.) (Residue 194: ASP, Nonterminal, was not found in name map.) (Residue 195: ARG, Nonterminal, was not found in name map.) (Residue 196: GLY, Nonterminal, was not found in name map.) (Residue 197: TYR, Nonterminal, was not found in name map.) (Residue 198: LEU, Nonterminal, was not found in name map.) (Residue 199: SER, Nonterminal, was not found in name map.) (Residue 200: PRO, Nonterminal, was not found in name map.) (Residue 201: TYR, Nonterminal, was not found in name map.) (Residue 202: PHE, Nonterminal, was not found in name map.) (Residue 203: ILE, Nonterminal, was not found in name map.) (Residue 204: ASN, Nonterminal, was not found in name map.) (Residue 205: LYS, Nonterminal, was not found in name map.) (Residue 206: PRO, Nonterminal, was not found in name map.) (Residue 207: GLU, Nonterminal, was not found in name map.) (Residue 208: THR, Nonterminal, was not found in name map.) (Residue 209: GLY, Nonterminal, was not found in name map.) (Residue 210: ALA, Nonterminal, was not found in name map.) (Residue 211: VAL, Nonterminal, was not found in name map.) (Residue 212: GLU, Nonterminal, was not found in name map.) (Residue 213: LEU, Nonterminal, was not found in name map.) (Residue 214: GLU, Nonterminal, was not found in name map.) (Residue 215: SER, Nonterminal, was not found in name map.) (Residue 216: PRO, Nonterminal, was not found in name map.) (Residue 217: PHE, 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: LEU, Nonterminal, was not found in name map.) (Residue 221: ALA, Nonterminal, was not found in name map.) (Residue 222: ASP, Nonterminal, was not found in name map.) (Residue 223: LYS, Nonterminal, was not found in name map.) (Residue 224: LYS, Nonterminal, was not found in name map.) (Residue 225: ILE, Nonterminal, was not found in name map.) (Residue 226: SER, Nonterminal, was not found in name map.) (Residue 227: ASN, Nonterminal, was not found in name map.) (Residue 228: ILE, Nonterminal, was not found in name map.) (Residue 229: ARG, Nonterminal, was not found in name map.) (Residue 230: GLU, Nonterminal, was not found in name map.) (Residue 231: MET, Nonterminal, was not found in name map.) (Residue 232: LEU, Nonterminal, was not found in name map.) (Residue 233: PRO, Nonterminal, was not found in name map.) (Residue 234: VAL, Nonterminal, was not found in name map.) (Residue 235: LEU, Nonterminal, was not found in name map.) (Residue 236: GLU, Nonterminal, was not found in name map.) (Residue 237: ALA, Nonterminal, was not found in name map.) (Residue 238: VAL, Nonterminal, was not found in name map.) (Residue 239: ALA, Nonterminal, was not found in name map.) (Residue 240: LYS, Nonterminal, was not found in name map.) (Residue 241: ALA, Nonterminal, was not found in name map.) (Residue 242: GLY, Nonterminal, was not found in name map.) (Residue 243: LYS, Nonterminal, was not found in name map.) (Residue 244: PRO, Nonterminal, was not found in name map.) (Residue 245: LEU, Nonterminal, was not found in name map.) (Residue 246: LEU, Nonterminal, was not found in name map.) (Residue 247: ILE, Nonterminal, was not found in name map.) (Residue 248: ILE, Nonterminal, was not found in name map.) (Residue 249: ALA, Nonterminal, was not found in name map.) (Residue 250: GLU, Nonterminal, was not found in name map.) (Residue 251: ASP, Nonterminal, was not found in name map.) (Residue 252: VAL, Nonterminal, was not found in name map.) (Residue 253: GLU, Nonterminal, was not found in name map.) (Residue 254: GLY, Nonterminal, was not found in name map.) (Residue 255: GLU, Nonterminal, was not found in name map.) (Residue 256: ALA, Nonterminal, was not found in name map.) (Residue 257: LEU, Nonterminal, was not found in name map.) (Residue 258: ALA, Nonterminal, was not found in name map.) (Residue 259: THR, Nonterminal, was not found in name map.) (Residue 260: LEU, Nonterminal, was not found in name map.) (Residue 261: VAL, Nonterminal, was not found in name map.) (Residue 262: VAL, Nonterminal, was not found in name map.) (Residue 263: ASN, Nonterminal, was not found in name map.) (Residue 264: THR, Nonterminal, was not found in name map.) (Residue 265: MET, Nonterminal, was not found in name map.) (Residue 266: ARG, Nonterminal, was not found in name map.) (Residue 267: GLY, Nonterminal, was not found in name map.) (Residue 268: ILE, Nonterminal, was not found in name map.) (Residue 269: VAL, Nonterminal, was not found in name map.) (Residue 270: LYS, Nonterminal, was not found in name map.) (Residue 271: VAL, Nonterminal, was not found in name map.) (Residue 272: ALA, Nonterminal, was not found in name map.) (Residue 273: ALA, Nonterminal, was not found in name map.) (Residue 274: VAL, Nonterminal, was not found in name map.) (Residue 275: LYS, Nonterminal, was not found in name map.) (Residue 276: ALA, Nonterminal, was not found in name map.) (Residue 277: PRO, Nonterminal, was not found in name map.) (Residue 278: GLY, Nonterminal, was not found in name map.) (Residue 279: PHE, Nonterminal, was not found in name map.) (Residue 280: GLY, Nonterminal, was not found in name map.) (Residue 281: ASP, Nonterminal, was not found in name map.) (Residue 282: ARG, Nonterminal, was not found in name map.) (Residue 283: ARG, Nonterminal, was not found in name map.) (Residue 284: LYS, Nonterminal, was not found in name map.) (Residue 285: ALA, Nonterminal, was not found in name map.) (Residue 286: MET, Nonterminal, was not found in name map.) (Residue 287: LEU, Nonterminal, was not found in name map.) (Residue 288: GLN, Nonterminal, was not found in name map.) (Residue 289: ASP, Nonterminal, was not found in name map.) (Residue 290: ILE, Nonterminal, was not found in name map.) (Residue 291: ALA, Nonterminal, was not found in name map.) (Residue 292: THR, Nonterminal, was not found in name map.) (Residue 293: LEU, Nonterminal, was not found in name map.) (Residue 294: THR, Nonterminal, was not found in name map.) (Residue 295: GLY, Nonterminal, was not found in name map.) (Residue 296: GLY, Nonterminal, was not found in name map.) (Residue 297: THR, Nonterminal, was not found in name map.) (Residue 298: VAL, Nonterminal, was not found in name map.) (Residue 299: ILE, Nonterminal, was not found in name map.) (Residue 300: SER, Nonterminal, was not found in name map.) (Residue 301: GLU, Nonterminal, was not found in name map.) (Residue 302: GLU, Nonterminal, was not found in name map.) (Residue 303: ILE, Nonterminal, was not found in name map.) (Residue 304: GLY, Nonterminal, was not found in name map.) (Residue 305: MET, Nonterminal, was not found in name map.) (Residue 306: GLU, Nonterminal, was not found in name map.) (Residue 307: LEU, Nonterminal, was not found in name map.) (Residue 308: GLU, Nonterminal, was not found in name map.) (Residue 309: LYS, Nonterminal, was not found in name map.) (Residue 310: ALA, Nonterminal, was not found in name map.) (Residue 311: THR, Nonterminal, was not found in name map.) (Residue 312: LEU, Nonterminal, was not found in name map.) (Residue 313: GLU, Nonterminal, was not found in name map.) (Residue 314: ASP, Nonterminal, was not found in name map.) (Residue 315: LEU, Nonterminal, was not found in name map.) (Residue 316: GLY, Nonterminal, was not found in name map.) (Residue 317: GLN, Nonterminal, was not found in name map.) (Residue 318: ALA, Nonterminal, was not found in name map.) (Residue 319: LYS, Nonterminal, was not found in name map.) (Residue 320: ARG, Nonterminal, was not found in name map.) (Residue 321: VAL, Nonterminal, was not found in name map.) (Residue 322: VAL, Nonterminal, was not found in name map.) (Residue 323: ILE, Nonterminal, was not found in name map.) (Residue 324: ASN, Nonterminal, was not found in name map.) (Residue 325: LYS, Nonterminal, was not found in name map.) (Residue 326: ASP, Nonterminal, was not found in name map.) (Residue 327: THR, Nonterminal, was not found in name map.) (Residue 328: THR, Nonterminal, was not found in name map.) (Residue 329: THR, Nonterminal, was not found in name map.) (Residue 330: ILE, Nonterminal, was not found in name map.) (Residue 331: ILE, Nonterminal, was not found in name map.) (Residue 332: ASP, Nonterminal, was not found in name map.) (Residue 333: GLY, Nonterminal, was not found in name map.) (Residue 334: VAL, Nonterminal, was not found in name map.) (Residue 335: GLY, Nonterminal, was not found in name map.) (Residue 336: GLU, Nonterminal, was not found in name map.) (Residue 337: GLU, Nonterminal, was not found in name map.) (Residue 338: ALA, Nonterminal, was not found in name map.) (Residue 339: ALA, Nonterminal, was not found in name map.) (Residue 340: ILE, Nonterminal, was not found in name map.) (Residue 341: GLN, Nonterminal, was not found in name map.) (Residue 342: GLY, Nonterminal, was not found in name map.) (Residue 343: ARG, Nonterminal, was not found in name map.) (Residue 344: VAL, Nonterminal, was not found in name map.) (Residue 345: ALA, Nonterminal, was not found in name map.) (Residue 346: GLN, Nonterminal, was not found in name map.) (Residue 347: ILE, Nonterminal, was not found in name map.) (Residue 348: ARG, Nonterminal, was not found in name map.) (Residue 349: GLN, Nonterminal, was not found in name map.) (Residue 350: GLN, Nonterminal, was not found in name map.) (Residue 351: ILE, Nonterminal, was not found in name map.) (Residue 352: GLU, Nonterminal, was not found in name map.) (Residue 353: GLU, Nonterminal, was not found in name map.) (Residue 354: ALA, Nonterminal, was not found in name map.) (Residue 355: THR, Nonterminal, was not found in name map.) (Residue 356: SER, Nonterminal, was not found in name map.) (Residue 357: ASP, Nonterminal, was not found in name map.) (Residue 358: TYR, Nonterminal, was not found in name map.) (Residue 359: ASP, Nonterminal, was not found in name map.) (Residue 360: ARG, Nonterminal, was not found in name map.) (Residue 361: GLU, Nonterminal, was not found in name map.) (Residue 362: LYS, Nonterminal, was not found in name map.) (Residue 363: LEU, Nonterminal, was not found in name map.) (Residue 364: GLN, Nonterminal, was not found in name map.) (Residue 365: GLU, Nonterminal, was not found in name map.) (Residue 366: ARG, Nonterminal, was not found in name map.) (Residue 367: VAL, Nonterminal, was not found in name map.) (Residue 368: ALA, Nonterminal, was not found in name map.) (Residue 369: LYS, Nonterminal, was not found in name map.) (Residue 370: LEU, Nonterminal, was not found in name map.) (Residue 371: ALA, Nonterminal, was not found in name map.) (Residue 372: GLY, Nonterminal, was not found in name map.) (Residue 373: GLY, Nonterminal, was not found in name map.) (Residue 374: VAL, Nonterminal, was not found in name map.) (Residue 375: ALA, Nonterminal, was not found in name map.) (Residue 376: VAL, Nonterminal, was not found in name map.) (Residue 377: ILE, Nonterminal, was not found in name map.) (Residue 378: LYS, Nonterminal, was not found in name map.) (Residue 379: VAL, Nonterminal, was not found in name map.) (Residue 380: GLY, Nonterminal, was not found in name map.) (Residue 381: ALA, Nonterminal, was not found in name map.) (Residue 382: ALA, Nonterminal, was not found in name map.) (Residue 383: THR, Nonterminal, was not found in name map.) (Residue 384: GLU, Nonterminal, was not found in name map.) (Residue 385: VAL, Nonterminal, was not found in name map.) (Residue 386: GLU, Nonterminal, was not found in name map.) (Residue 387: MET, Nonterminal, was not found in name map.) (Residue 388: LYS, Nonterminal, was not found in name map.) (Residue 389: GLU, Nonterminal, was not found in name map.) (Residue 390: LYS, Nonterminal, was not found in name map.) (Residue 391: LYS, Nonterminal, was not found in name map.) (Residue 392: ALA, Nonterminal, was not found in name map.) (Residue 393: ARG, Nonterminal, was not found in name map.) (Residue 394: VAL, Nonterminal, was not found in name map.) (Residue 395: GLU, Nonterminal, was not found in name map.) (Residue 396: ASP, Nonterminal, was not found in name map.) (Residue 397: ALA, Nonterminal, was not found in name map.) (Residue 398: LEU, Nonterminal, was not found in name map.) (Residue 399: HID, Nonterminal, was not found in name map.) (Residue 400: ALA, Nonterminal, was not found in name map.) (Residue 401: THR, Nonterminal, was not found in name map.) (Residue 402: ARG, Nonterminal, was not found in name map.) (Residue 403: ALA, Nonterminal, was not found in name map.) (Residue 404: ALA, Nonterminal, was not found in name map.) (Residue 405: VAL, Nonterminal, was not found in name map.) (Residue 406: GLU, Nonterminal, was not found in name map.) (Residue 407: GLU, Nonterminal, was not found in name map.) (Residue 408: GLY, Nonterminal, was not found in name map.) (Residue 409: VAL, Nonterminal, was not found in name map.) (Residue 410: VAL, Nonterminal, was not found in name map.) (Residue 411: ALA, Nonterminal, was not found in name map.) (Residue 412: GLY, Nonterminal, was not found in name map.) (Residue 413: GLY, Nonterminal, was not found in name map.) (Residue 414: GLY, Nonterminal, was not found in name map.) (Residue 415: VAL, Nonterminal, was not found in name map.) (Residue 416: ALA, Nonterminal, was not found in name map.) (Residue 417: LEU, Nonterminal, was not found in name map.) (Residue 418: ILE, Nonterminal, was not found in name map.) (Residue 419: ARG, Nonterminal, was not found in name map.) (Residue 420: VAL, Nonterminal, was not found in name map.) (Residue 421: ALA, 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: ALA, Nonterminal, was not found in name map.) (Residue 426: ASP, Nonterminal, was not found in name map.) (Residue 427: LEU, Nonterminal, was not found in name map.) (Residue 428: ARG, Nonterminal, was not found in name map.) (Residue 429: GLY, Nonterminal, was not found in name map.) (Residue 430: GLN, Nonterminal, was not found in name map.) (Residue 431: ASN, Nonterminal, was not found in name map.) (Residue 432: GLU, Nonterminal, was not found in name map.) (Residue 433: ASP, Nonterminal, was not found in name map.) (Residue 434: GLN, Nonterminal, was not found in name map.) (Residue 435: ASN, Nonterminal, was not found in name map.) (Residue 436: VAL, Nonterminal, was not found in name map.) (Residue 437: GLY, Nonterminal, was not found in name map.) (Residue 438: ILE, Nonterminal, was not found in name map.) (Residue 439: LYS, Nonterminal, was not found in name map.) (Residue 440: VAL, Nonterminal, was not found in name map.) (Residue 441: ALA, Nonterminal, was not found in name map.) (Residue 442: LEU, Nonterminal, was not found in name map.) (Residue 443: ARG, Nonterminal, was not found in name map.) (Residue 444: ALA, Nonterminal, was not found in name map.) (Residue 445: MET, Nonterminal, was not found in name map.) (Residue 446: GLU, Nonterminal, was not found in name map.) (Residue 447: ALA, Nonterminal, was not found in name map.) (Residue 448: PRO, Nonterminal, was not found in name map.) (Residue 449: LEU, Nonterminal, was not found in name map.) (Residue 450: ARG, Nonterminal, was not found in name map.) (Residue 451: GLN, Nonterminal, was not found in name map.) (Residue 452: ILE, Nonterminal, was not found in name map.) (Residue 453: VAL, Nonterminal, was not found in name map.) (Residue 454: LEU, Nonterminal, was not found in name map.) (Residue 455: ASN, Nonterminal, was not found in name map.) (Residue 456: CYS, Nonterminal, was not found in name map.) (Residue 457: GLY, Nonterminal, was not found in name map.) (Residue 458: GLU, Nonterminal, was not found in name map.) (Residue 459: GLU, Nonterminal, was not found in name map.) (Residue 460: PRO, Nonterminal, was not found in name map.) (Residue 461: SER, Nonterminal, was not found in name map.) (Residue 462: VAL, Nonterminal, was not found in name map.) (Residue 463: VAL, Nonterminal, was not found in name map.) (Residue 464: ALA, Nonterminal, was not found in name map.) (Residue 465: ASN, Nonterminal, was not found in name map.) (Residue 466: THR, Nonterminal, was not found in name map.) (Residue 467: VAL, Nonterminal, was not found in name map.) (Residue 468: LYS, Nonterminal, was not found in name map.) (Residue 469: GLY, Nonterminal, was not found in name map.) (Residue 470: GLY, Nonterminal, was not found in name map.) (Residue 471: ASP, Nonterminal, was not found in name map.) (Residue 472: GLY, Nonterminal, was not found in name map.) (Residue 473: ASN, 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: TYR, Nonterminal, was not found in name map.) (Residue 477: ASN, Nonterminal, was not found in name map.) (Residue 478: ALA, Nonterminal, was not found in name map.) (Residue 479: ALA, Nonterminal, was not found in name map.) (Residue 480: THR, Nonterminal, was not found in name map.) (Residue 481: GLU, Nonterminal, was not found in name map.) (Residue 482: GLU, Nonterminal, was not found in name map.) (Residue 483: TYR, Nonterminal, was not found in name map.) (Residue 484: GLY, Nonterminal, was not found in name map.) (Residue 485: ASN, Nonterminal, was not found in name map.) (Residue 486: MET, Nonterminal, was not found in name map.) (Residue 487: ILE, Nonterminal, was not found in name map.) (Residue 488: ASP, Nonterminal, was not found in name map.) (Residue 489: MET, Nonterminal, was not found in name map.) (Residue 490: GLY, Nonterminal, was not found in name map.) (Residue 491: ILE, Nonterminal, was not found in name map.) (Residue 492: LEU, Nonterminal, was not found in name map.) (Residue 493: ASP, Nonterminal, was not found in name map.) (Residue 494: PRO, Nonterminal, was not found in name map.) (Residue 495: THR, Nonterminal, was not found in name map.) (Residue 496: LYS, Nonterminal, was not found in name map.) (Residue 497: VAL, Nonterminal, was not found in name map.) (Residue 498: THR, Nonterminal, was not found in name map.) (Residue 499: ARG, Nonterminal, was not found in name map.) (Residue 500: SER, Nonterminal, was not found in name map.) (Residue 501: ALA, Nonterminal, was not found in name map.) (Residue 502: LEU, Nonterminal, was not found in name map.) (Residue 503: GLN, Nonterminal, was not found in name map.) (Residue 504: TYR, Nonterminal, was not found in name map.) (Residue 505: ALA, Nonterminal, was not found in name map.) (Residue 506: ALA, Nonterminal, was not found in name map.) (Residue 507: SER, Nonterminal, was not found in name map.) (Residue 508: VAL, Nonterminal, was not found in name map.) (Residue 509: ALA, Nonterminal, was not found in name map.) (Residue 510: GLY, Nonterminal, was not found in name map.) (Residue 511: LEU, Nonterminal, was not found in name map.) (Residue 512: MET, Nonterminal, was not found in name map.) (Residue 513: ILE, Nonterminal, was not found in name map.) (Residue 514: THR, Nonterminal, was not found in name map.) (Residue 515: THR, Nonterminal, was not found in name map.) (Residue 516: GLU, Nonterminal, was not found in name map.) (Residue 517: CYS, Nonterminal, was not found in name map.) (Residue 518: MET, Nonterminal, was not found in name map.) (Residue 519: VAL, Nonterminal, was not found in name map.) (Residue 520: THR, Nonterminal, was not found in name map.) (Residue 521: ASP, Nonterminal, was not found in name map.) (Residue 522: LEU, Nonterminal, was not found in name map.) Mapped residue PRO, term: Terminal/last, seq. number: 523 to: CPRO. Joining NALA - ALA Joining ALA - LYS Joining LYS - ASP Joining ASP - VAL Joining VAL - LYS Joining LYS - PHE Joining PHE - GLY Joining GLY - ASN Joining ASN - ASP Joining ASP - ALA Joining ALA - ARG Joining ARG - VAL Joining VAL - LYS Joining LYS - MET Joining MET - LEU Joining LEU - ARG Joining ARG - GLY Joining GLY - VAL Joining VAL - ASN Joining ASN - VAL Joining VAL - LEU Joining LEU - ALA Joining ALA - ASP Joining ASP - ALA Joining ALA - VAL Joining VAL - LYS Joining LYS - VAL Joining VAL - THR Joining THR - LEU Joining LEU - GLY Joining GLY - PRO Joining PRO - LYS Joining LYS - GLY Joining GLY - ARG Joining ARG - ASN Joining ASN - VAL Joining VAL - VAL Joining VAL - LEU Joining LEU - ASP Joining ASP - LYS Joining LYS - SER Joining SER - PHE Joining PHE - GLY Joining GLY - ALA Joining ALA - PRO Joining PRO - THR Joining THR - ILE Joining ILE - THR Joining THR - LYS Joining LYS - ASP Joining ASP - GLY Joining GLY - VAL Joining VAL - SER Joining SER - VAL Joining VAL - ALA Joining ALA - ARG Joining ARG - GLU Joining GLU - ILE Joining ILE - GLU Joining GLU - LEU Joining LEU - GLU Joining GLU - ASP Joining ASP - LYS Joining LYS - PHE Joining PHE - GLU Joining GLU - ASN Joining ASN - MET Joining MET - GLY Joining GLY - ALA Joining ALA - GLN Joining GLN - MET Joining MET - VAL Joining VAL - LYS Joining LYS - GLU Joining GLU - VAL Joining VAL - ALA Joining ALA - SER Joining SER - LYS Joining LYS - ALA Joining ALA - ASN Joining ASN - ASP Joining ASP - ALA Joining ALA - ALA Joining ALA - GLY Joining GLY - ASP Joining ASP - GLY Joining GLY - THR Joining THR - THR Joining THR - THR Joining THR - ALA Joining ALA - THR Joining THR - VAL Joining VAL - LEU Joining LEU - ALA Joining ALA - GLN Joining GLN - ALA Joining ALA - ILE Joining ILE - ILE Joining ILE - THR Joining THR - GLU Joining GLU - GLY Joining GLY - LEU Joining LEU - LYS Joining LYS - ALA Joining ALA - VAL Joining VAL - ALA Joining ALA - ALA Joining ALA - GLY Joining GLY - MET Joining MET - ASN Joining ASN - PRO Joining PRO - MET Joining MET - ASP Joining ASP - LEU Joining LEU - LYS Joining LYS - ARG Joining ARG - GLY Joining GLY - ILE Joining ILE - ASP Joining ASP - LYS Joining LYS - ALA Joining ALA - VAL Joining VAL - THR Joining THR - ALA Joining ALA - ALA Joining ALA - VAL Joining VAL - GLU Joining GLU - GLU Joining GLU - LEU Joining LEU - LYS Joining LYS - ALA Joining ALA - LEU Joining LEU - SER Joining SER - VAL Joining VAL - PRO Joining PRO - CYS Joining CYS - SER Joining SER - ASP Joining ASP - SER Joining SER - LYS Joining LYS - ALA Joining ALA - ILE Joining ILE - ALA Joining ALA - GLN Joining GLN - VAL Joining VAL - GLY Joining GLY - THR Joining THR - ILE Joining ILE - SER Joining SER - ALA Joining ALA - ASN Joining ASN - SER Joining SER - ASP Joining ASP - GLU Joining GLU - THR Joining THR - VAL Joining VAL - GLY Joining GLY - LYS Joining LYS - LEU Joining LEU - ILE Joining ILE - ALA Joining ALA - GLU Joining GLU - ALA Joining ALA - MET Joining MET - ASP Joining ASP - LYS Joining LYS - VAL Joining VAL - GLY Joining GLY - LYS Joining LYS - GLU Joining GLU - GLY Joining GLY - VAL Joining VAL - ILE Joining ILE - THR Joining THR - VAL Joining VAL - GLU Joining GLU - ASP Joining ASP - GLY Joining GLY - THR Joining THR - GLY Joining GLY - LEU Joining LEU - GLN Joining GLN - ASP Joining ASP - GLU Joining GLU - LEU Joining LEU - ASP Joining ASP - VAL Joining VAL - VAL Joining VAL - GLU Joining GLU - GLY Joining GLY - MET Joining MET - GLN Joining GLN - PHE Joining PHE - ASP Joining ASP - ARG Joining ARG - GLY Joining GLY - TYR Joining TYR - LEU Joining LEU - SER Joining SER - PRO Joining PRO - TYR Joining TYR - PHE Joining PHE - ILE Joining ILE - ASN Joining ASN - LYS Joining LYS - PRO Joining PRO - GLU Joining GLU - THR Joining THR - GLY Joining GLY - ALA Joining ALA - VAL Joining VAL - GLU Joining GLU - LEU Joining LEU - GLU Joining GLU - SER Joining SER - PRO Joining PRO - PHE Joining PHE - ILE Joining ILE - LEU Joining LEU - LEU Joining LEU - ALA Joining ALA - ASP Joining ASP - LYS Joining LYS - LYS Joining LYS - ILE Joining ILE - SER Joining SER - ASN Joining ASN - ILE Joining ILE - ARG Joining ARG - GLU Joining GLU - MET Joining MET - LEU Joining LEU - PRO Joining PRO - VAL Joining VAL - LEU Joining LEU - GLU Joining GLU - ALA Joining ALA - VAL Joining VAL - ALA Joining ALA - LYS Joining LYS - ALA Joining ALA - GLY Joining GLY - LYS Joining LYS - PRO Joining PRO - LEU Joining LEU - LEU Joining LEU - ILE Joining ILE - ILE Joining ILE - ALA Joining ALA - GLU Joining GLU - ASP Joining ASP - VAL Joining VAL - GLU Joining GLU - GLY Joining GLY - GLU Joining GLU - ALA Joining ALA - LEU Joining LEU - ALA Joining ALA - THR Joining THR - LEU Joining LEU - VAL Joining VAL - VAL Joining VAL - ASN Joining ASN - THR Joining THR - MET Joining MET - ARG Joining ARG - GLY Joining GLY - ILE Joining ILE - VAL Joining VAL - LYS Joining LYS - VAL Joining VAL - ALA Joining ALA - ALA Joining ALA - VAL Joining VAL - LYS Joining LYS - ALA Joining ALA - PRO Joining PRO - GLY Joining GLY - PHE Joining PHE - GLY Joining GLY - ASP Joining ASP - ARG Joining ARG - ARG Joining ARG - LYS Joining LYS - ALA Joining ALA - MET Joining MET - LEU Joining LEU - GLN Joining GLN - ASP Joining ASP - ILE Joining ILE - ALA Joining ALA - THR Joining THR - LEU Joining LEU - THR Joining THR - GLY Joining GLY - GLY Joining GLY - THR Joining THR - VAL Joining VAL - ILE Joining ILE - SER Joining SER - GLU Joining GLU - GLU Joining GLU - ILE Joining ILE - GLY Joining GLY - MET Joining MET - GLU Joining GLU - LEU Joining LEU - GLU Joining GLU - LYS Joining LYS - ALA Joining ALA - THR Joining THR - LEU Joining LEU - GLU Joining GLU - ASP Joining ASP - LEU Joining LEU - GLY Joining GLY - GLN Joining GLN - ALA Joining ALA - LYS Joining LYS - ARG Joining ARG - VAL Joining VAL - VAL Joining VAL - ILE Joining ILE - ASN Joining ASN - LYS Joining LYS - ASP Joining ASP - THR Joining THR - THR Joining THR - THR Joining THR - ILE Joining ILE - ILE Joining ILE - ASP Joining ASP - GLY Joining GLY - VAL Joining VAL - GLY Joining GLY - GLU Joining GLU - GLU Joining GLU - ALA Joining ALA - ALA Joining ALA - ILE Joining ILE - GLN Joining GLN - GLY Joining GLY - ARG Joining ARG - VAL Joining VAL - ALA Joining ALA - GLN Joining GLN - ILE Joining ILE - ARG Joining ARG - GLN Joining GLN - GLN Joining GLN - ILE Joining ILE - GLU Joining GLU - GLU Joining GLU - ALA Joining ALA - THR Joining THR - SER Joining SER - ASP Joining ASP - TYR Joining TYR - ASP Joining ASP - ARG Joining ARG - GLU Joining GLU - LYS Joining LYS - LEU Joining LEU - GLN Joining GLN - GLU Joining GLU - ARG Joining ARG - VAL Joining VAL - ALA Joining ALA - LYS Joining LYS - LEU Joining LEU - ALA Joining ALA - GLY Joining GLY - GLY Joining GLY - VAL Joining VAL - ALA Joining ALA - VAL Joining VAL - ILE Joining ILE - LYS Joining LYS - VAL Joining VAL - GLY Joining GLY - ALA Joining ALA - ALA Joining ALA - THR Joining THR - GLU Joining GLU - VAL Joining VAL - GLU Joining GLU - MET Joining MET - LYS Joining LYS - GLU Joining GLU - LYS Joining LYS - LYS Joining LYS - ALA Joining ALA - ARG Joining ARG - VAL Joining VAL - GLU Joining GLU - ASP Joining ASP - ALA Joining ALA - LEU Joining LEU - HID Joining HID - ALA Joining ALA - THR Joining THR - ARG Joining ARG - ALA Joining ALA - ALA Joining ALA - VAL Joining VAL - GLU Joining GLU - GLU Joining GLU - GLY Joining GLY - VAL Joining VAL - VAL Joining VAL - ALA Joining ALA - GLY Joining GLY - GLY Joining GLY - GLY Joining GLY - VAL Joining VAL - ALA Joining ALA - LEU Joining LEU - ILE Joining ILE - ARG Joining ARG - VAL Joining VAL - ALA Joining ALA - SER Joining SER - LYS Joining LYS - LEU Joining LEU - ALA Joining ALA - ASP Joining ASP - LEU Joining LEU - ARG Joining ARG - GLY Joining GLY - GLN Joining GLN - ASN Joining ASN - GLU Joining GLU - ASP Joining ASP - GLN Joining GLN - ASN Joining ASN - VAL Joining VAL - GLY Joining GLY - ILE Joining ILE - LYS Joining LYS - VAL Joining VAL - ALA Joining ALA - LEU Joining LEU - ARG Joining ARG - ALA Joining ALA - MET Joining MET - GLU Joining GLU - ALA Joining ALA - PRO Joining PRO - LEU Joining LEU - ARG Joining ARG - GLN Joining GLN - ILE Joining ILE - VAL Joining VAL - LEU Joining LEU - ASN Joining ASN - CYS Joining CYS - GLY Joining GLY - GLU Joining GLU - GLU Joining GLU - PRO Joining PRO - SER Joining SER - VAL Joining VAL - VAL Joining VAL - ALA Joining ALA - ASN Joining ASN - THR Joining THR - VAL Joining VAL - LYS Joining LYS - GLY Joining GLY - GLY Joining GLY - ASP Joining ASP - GLY Joining GLY - ASN Joining ASN - TYR Joining TYR - GLY Joining GLY - TYR Joining TYR - ASN Joining ASN - ALA Joining ALA - ALA Joining ALA - THR Joining THR - GLU Joining GLU - GLU Joining GLU - TYR Joining TYR - GLY Joining GLY - ASN Joining ASN - MET Joining MET - ILE Joining ILE - ASP Joining ASP - MET Joining MET - GLY Joining GLY - ILE Joining ILE - LEU Joining LEU - ASP Joining ASP - PRO Joining PRO - THR Joining THR - LYS Joining LYS - VAL Joining VAL - THR Joining THR - ARG Joining ARG - SER Joining SER - ALA Joining ALA - LEU Joining LEU - GLN Joining GLN - TYR Joining TYR - ALA Joining ALA - ALA Joining ALA - SER Joining SER - VAL Joining VAL - ALA Joining ALA - GLY Joining GLY - LEU Joining LEU - MET Joining MET - ILE Joining ILE - THR Joining THR - THR Joining THR - GLU Joining GLU - CYS Joining CYS - MET Joining MET - VAL Joining VAL - THR Joining THR - ASP Joining ASP - LEU Joining LEU - CPRO Added missing heavy atom: .R.A total atoms in file: 3855 Leap added 3980 missing atoms according to residue templates: 1 Heavy 3979 H / lone pairs > > saveamberparm mol 1SVT_chainA.prmtop 1SVT_chainA.inpcrd Checking Unit. WARNING: The unperturbed charge of the unit: -18.000000 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. total 1370 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 CPRO 1 NALA 1 ) (no restraints) > > #w = loadpdb 1SVT_chainA_waters.pdb > #mol = combine {mol w} > > #solvateoct mol TIP3PBOX 16.0 0.78 > #saveamberparm mol 1SVT_chainA_sol.prmtop 1SVT_chainA_sol.inpcrd > quit Quit