log started: Sat Jan 30 14:29:17 2010 Log file: ./leap.log > # > # ----- leaprc for loading the ff99SB (Hornak & Simmerling) 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" } > { "EP" "" "sp3" } > # glycam > { "OG" "O" "sp3" } > { "OL" "O" "sp3" } > { "AC" "C" "sp3" } > { "EC" "C" "sp3" } > } > # > # Load the main parameter set. > # > parm99 = loadamberparams parm99.dat Loading parameters: /usr/local/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: IM) (UNKNOWN ATOM TYPE: Li) (UNKNOWN ATOM TYPE: IP) (UNKNOWN ATOM TYPE: K) (UNKNOWN ATOM TYPE: Rb) (UNKNOWN ATOM TYPE: Cs) (UNKNOWN ATOM TYPE: Zn) (UNKNOWN ATOM TYPE: IB) (UNKNOWN ATOM TYPE: LP) > frcmod99SB = loadamberparams frcmod.ff99SB Loading parameters: /usr/local/amber10/dat/leap/parm/frcmod.ff99SB Reading force field modification type file (frcmod) Reading title: Modification/update of parm99.dat (Hornak & Simmerling) > # > # Load DNA/RNA libraries > # > loadOff all_nucleic94.lib Loading library: /usr/local/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 (i.e. ff94 libs) > # > loadOff all_amino94.lib Loading library: /usr/local/amber10/dat/leap/lib/all_amino94.lib 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: PHE Loading: PRO Loading: SER Loading: THR Loading: TRP Loading: TYR Loading: VAL > loadOff all_aminoct94.lib Loading library: /usr/local/amber10/dat/leap/lib/all_aminoct94.lib Loading: CALA Loading: CARG Loading: CASN Loading: CASP Loading: CCYS Loading: CCYX Loading: CGLN Loading: CGLU Loading: CGLY Loading: CHID Loading: CHIE Loading: CHIP Loading: CILE Loading: CLEU Loading: CLYS Loading: CMET Loading: CPHE Loading: CPRO Loading: CSER Loading: CTHR Loading: CTRP Loading: CTYR Loading: CVAL Loading: NHE Loading: NME > loadOff all_aminont94.lib Loading library: /usr/local/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 > # > # Load water and ions > # > loadOff ions94.lib Loading library: /usr/local/amber10/dat/leap/lib/ions94.lib Loading: CIO Loading: Cl- Loading: Cs+ Loading: IB Loading: K+ Loading: Li+ Loading: MG2 Loading: Na+ Loading: Rb+ > loadOff solvents.lib Loading library: /usr/local/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 > > # > # 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 > ritu=loadpdb "rituximab.pdb" Loading PDB file: ./rituximab.pdb Enter zPdbReadScan from call depth 0. Exit zPdbReadScan from call depth 0. Matching PDB residue names to LEaP variables. Mapped residue GLN, term: Terminal/beginning, seq. number: 0 to: NGLN. (Residue 1: ILE, Nonterminal, was not found in name map.) (Residue 2: VAL, Nonterminal, was not found in name map.) (Residue 3: LEU, Nonterminal, was not found in name map.) (Residue 4: SER, Nonterminal, was not found in name map.) (Residue 5: GLN, Nonterminal, was not found in name map.) (Residue 6: SER, Nonterminal, was not found in name map.) (Residue 7: PRO, Nonterminal, was not found in name map.) (Residue 8: ALA, Nonterminal, was not found in name map.) (Residue 9: ILE, Nonterminal, was not found in name map.) (Residue 10: LEU, Nonterminal, was not found in name map.) (Residue 11: SER, Nonterminal, was not found in name map.) (Residue 12: ALA, Nonterminal, was not found in name map.) (Residue 13: SER, Nonterminal, was not found in name map.) (Residue 14: PRO, Nonterminal, was not found in name map.) (Residue 15: GLY, Nonterminal, was not found in name map.) (Residue 16: GLU, Nonterminal, was not found in name map.) (Residue 17: LYS, Nonterminal, was not found in name map.) (Residue 18: VAL, Nonterminal, was not found in name map.) (Residue 19: THR, Nonterminal, was not found in name map.) (Residue 20: MET, Nonterminal, was not found in name map.) (Residue 21: THR, Nonterminal, was not found in name map.) (Residue 22: CYS, Nonterminal, was not found in name map.) (Residue 23: ARG, Nonterminal, was not found in name map.) (Residue 24: ALA, Nonterminal, was not found in name map.) (Residue 25: SER, Nonterminal, was not found in name map.) (Residue 26: SER, Nonterminal, was not found in name map.) (Residue 27: SER, Nonterminal, was not found in name map.) (Residue 28: VAL, Nonterminal, was not found in name map.) (Residue 29: SER, Nonterminal, was not found in name map.) (Residue 30: TYR, Nonterminal, was not found in name map.) (Residue 31: ILE, Nonterminal, was not found in name map.) (Residue 32: HIS, Nonterminal, was not found in name map.) (Residue 33: TRP, Nonterminal, was not found in name map.) (Residue 34: PHE, Nonterminal, was not found in name map.) (Residue 35: GLN, Nonterminal, was not found in name map.) (Residue 36: GLN, Nonterminal, was not found in name map.) (Residue 37: LYS, Nonterminal, was not found in name map.) (Residue 38: PRO, Nonterminal, was not found in name map.) (Residue 39: GLY, Nonterminal, was not found in name map.) (Residue 40: SER, Nonterminal, was not found in name map.) (Residue 41: SER, Nonterminal, was not found in name map.) (Residue 42: PRO, Nonterminal, was not found in name map.) (Residue 43: LYS, Nonterminal, was not found in name map.) (Residue 44: PRO, Nonterminal, was not found in name map.) (Residue 45: TRP, Nonterminal, was not found in name map.) (Residue 46: ILE, Nonterminal, was not found in name map.) (Residue 47: TYR, Nonterminal, was not found in name map.) (Residue 48: ALA, Nonterminal, was not found in name map.) (Residue 49: THR, Nonterminal, was not found in name map.) (Residue 50: SER, Nonterminal, was not found in name map.) (Residue 51: ASN, Nonterminal, was not found in name map.) (Residue 52: LEU, Nonterminal, was not found in name map.) (Residue 53: ALA, Nonterminal, was not found in name map.) (Residue 54: SER, Nonterminal, was not found in name map.) (Residue 55: GLY, Nonterminal, was not found in name map.) (Residue 56: VAL, Nonterminal, was not found in name map.) (Residue 57: PRO, Nonterminal, was not found in name map.) (Residue 58: VAL, Nonterminal, was not found in name map.) (Residue 59: ARG, Nonterminal, was not found in name map.) (Residue 60: PHE, Nonterminal, was not found in name map.) (Residue 61: SER, Nonterminal, was not found in name map.) (Residue 62: GLY, Nonterminal, was not found in name map.) (Residue 63: SER, Nonterminal, was not found in name map.) (Residue 64: GLY, Nonterminal, was not found in name map.) (Residue 65: SER, Nonterminal, was not found in name map.) (Residue 66: GLY, Nonterminal, was not found in name map.) (Residue 67: THR, Nonterminal, was not found in name map.) (Residue 68: SER, Nonterminal, was not found in name map.) (Residue 69: TYR, Nonterminal, was not found in name map.) (Residue 70: SER, Nonterminal, was not found in name map.) (Residue 71: LEU, Nonterminal, was not found in name map.) (Residue 72: THR, Nonterminal, was not found in name map.) (Residue 73: ILE, Nonterminal, was not found in name map.) (Residue 74: SER, Nonterminal, was not found in name map.) (Residue 75: ARG, Nonterminal, was not found in name map.) (Residue 76: VAL, Nonterminal, was not found in name map.) (Residue 77: GLU, Nonterminal, was not found in name map.) (Residue 78: ALA, Nonterminal, was not found in name map.) (Residue 79: GLU, Nonterminal, was not found in name map.) (Residue 80: ASP, Nonterminal, was not found in name map.) (Residue 81: ALA, Nonterminal, was not found in name map.) (Residue 82: ALA, Nonterminal, was not found in name map.) (Residue 83: THR, Nonterminal, was not found in name map.) (Residue 84: TYR, Nonterminal, was not found in name map.) (Residue 85: TYR, Nonterminal, was not found in name map.) (Residue 86: CYS, Nonterminal, was not found in name map.) (Residue 87: GLN, Nonterminal, was not found in name map.) (Residue 88: GLN, Nonterminal, was not found in name map.) (Residue 89: TRP, Nonterminal, was not found in name map.) (Residue 90: THR, Nonterminal, was not found in name map.) (Residue 91: SER, Nonterminal, was not found in name map.) (Residue 92: ASN, Nonterminal, was not found in name map.) (Residue 93: PRO, Nonterminal, was not found in name map.) (Residue 94: PRO, Nonterminal, was not found in name map.) (Residue 95: THR, Nonterminal, was not found in name map.) (Residue 96: PHE, Nonterminal, was not found in name map.) (Residue 97: GLY, Nonterminal, was not found in name map.) (Residue 98: GLY, Nonterminal, was not found in name map.) (Residue 99: GLY, Nonterminal, was not found in name map.) (Residue 100: THR, Nonterminal, was not found in name map.) (Residue 101: LYS, Nonterminal, was not found in name map.) (Residue 102: LEU, Nonterminal, was not found in name map.) (Residue 103: GLU, Nonterminal, was not found in name map.) (Residue 104: ILE, Nonterminal, was not found in name map.) (Residue 105: LYS, Nonterminal, was not found in name map.) (Residue 106: ARG, Nonterminal, was not found in name map.) (Residue 107: THR, Nonterminal, was not found in name map.) (Residue 108: VAL, Nonterminal, was not found in name map.) (Residue 109: ALA, Nonterminal, was not found in name map.) (Residue 110: ALA, Nonterminal, was not found in name map.) (Residue 111: PRO, Nonterminal, was not found in name map.) (Residue 112: SER, Nonterminal, was not found in name map.) (Residue 113: VAL, Nonterminal, was not found in name map.) (Residue 114: PHE, Nonterminal, was not found in name map.) (Residue 115: ILE, Nonterminal, was not found in name map.) (Residue 116: PHE, Nonterminal, was not found in name map.) (Residue 117: PRO, Nonterminal, was not found in name map.) (Residue 118: PRO, Nonterminal, was not found in name map.) (Residue 119: SER, Nonterminal, was not found in name map.) (Residue 120: ASP, Nonterminal, was not found in name map.) (Residue 121: GLU, Nonterminal, was not found in name map.) (Residue 122: GLN, Nonterminal, was not found in name map.) (Residue 123: LEU, Nonterminal, was not found in name map.) (Residue 124: LYS, Nonterminal, was not found in name map.) (Residue 125: SER, Nonterminal, was not found in name map.) (Residue 126: GLY, Nonterminal, was not found in name map.) (Residue 127: THR, Nonterminal, was not found in name map.) (Residue 128: ALA, Nonterminal, was not found in name map.) (Residue 129: SER, Nonterminal, was not found in name map.) (Residue 130: VAL, Nonterminal, was not found in name map.) (Residue 131: VAL, Nonterminal, was not found in name map.) (Residue 132: CYS, Nonterminal, was not found in name map.) (Residue 133: LEU, Nonterminal, was not found in name map.) (Residue 134: LEU, Nonterminal, was not found in name map.) (Residue 135: ASN, Nonterminal, was not found in name map.) (Residue 136: ASN, Nonterminal, was not found in name map.) (Residue 137: PHE, Nonterminal, was not found in name map.) (Residue 138: TYR, Nonterminal, was not found in name map.) (Residue 139: PRO, Nonterminal, was not found in name map.) (Residue 140: ARG, Nonterminal, was not found in name map.) (Residue 141: GLU, Nonterminal, was not found in name map.) (Residue 142: ALA, Nonterminal, was not found in name map.) (Residue 143: LYS, Nonterminal, was not found in name map.) (Residue 144: VAL, Nonterminal, was not found in name map.) (Residue 145: GLN, Nonterminal, was not found in name map.) (Residue 146: TRP, Nonterminal, was not found in name map.) (Residue 147: LYS, Nonterminal, was not found in name map.) (Residue 148: VAL, Nonterminal, was not found in name map.) (Residue 149: ASP, Nonterminal, was not found in name map.) (Residue 150: ASN, Nonterminal, was not found in name map.) (Residue 151: ALA, Nonterminal, was not found in name map.) (Residue 152: LEU, Nonterminal, was not found in name map.) (Residue 153: GLN, Nonterminal, was not found in name map.) (Residue 154: SER, Nonterminal, was not found in name map.) (Residue 155: GLY, Nonterminal, was not found in name map.) (Residue 156: ASN, Nonterminal, was not found in name map.) (Residue 157: SER, Nonterminal, was not found in name map.) (Residue 158: GLN, Nonterminal, was not found in name map.) (Residue 159: GLU, Nonterminal, was not found in name map.) (Residue 160: SER, Nonterminal, was not found in name map.) (Residue 161: VAL, Nonterminal, was not found in name map.) (Residue 162: THR, Nonterminal, was not found in name map.) (Residue 163: GLU, Nonterminal, was not found in name map.) (Residue 164: GLN, Nonterminal, was not found in name map.) (Residue 165: ASP, Nonterminal, was not found in name map.) (Residue 166: SER, Nonterminal, was not found in name map.) (Residue 167: LYS, Nonterminal, was not found in name map.) (Residue 168: ASP, Nonterminal, was not found in name map.) (Residue 169: SER, Nonterminal, was not found in name map.) (Residue 170: THR, Nonterminal, was not found in name map.) (Residue 171: TYR, Nonterminal, was not found in name map.) (Residue 172: SER, Nonterminal, was not found in name map.) (Residue 173: LEU, Nonterminal, was not found in name map.) (Residue 174: SER, Nonterminal, was not found in name map.) (Residue 175: SER, Nonterminal, was not found in name map.) (Residue 176: THR, Nonterminal, was not found in name map.) (Residue 177: LEU, Nonterminal, was not found in name map.) (Residue 178: THR, Nonterminal, was not found in name map.) (Residue 179: LEU, Nonterminal, was not found in name map.) (Residue 180: SER, Nonterminal, was not found in name map.) (Residue 181: LYS, Nonterminal, was not found in name map.) (Residue 182: ALA, Nonterminal, was not found in name map.) (Residue 183: ASP, Nonterminal, was not found in name map.) (Residue 184: TYR, Nonterminal, was not found in name map.) (Residue 185: GLU, Nonterminal, was not found in name map.) (Residue 186: LYS, Nonterminal, was not found in name map.) (Residue 187: HIS, Nonterminal, was not found in name map.) (Residue 188: LYS, Nonterminal, was not found in name map.) (Residue 189: VAL, Nonterminal, was not found in name map.) (Residue 190: TYR, Nonterminal, was not found in name map.) (Residue 191: ALA, Nonterminal, was not found in name map.) (Residue 192: CYS, Nonterminal, was not found in name map.) (Residue 193: GLU, Nonterminal, was not found in name map.) (Residue 194: VAL, Nonterminal, was not found in name map.) (Residue 195: THR, Nonterminal, was not found in name map.) (Residue 196: HIS, Nonterminal, was not found in name map.) (Residue 197: GLN, Nonterminal, was not found in name map.) (Residue 198: GLY, Nonterminal, was not found in name map.) (Residue 199: LEU, Nonterminal, was not found in name map.) (Residue 200: SER, Nonterminal, was not found in name map.) (Residue 201: SER, Nonterminal, was not found in name map.) (Residue 202: PRO, Nonterminal, was not found in name map.) (Residue 203: VAL, Nonterminal, was not found in name map.) (Residue 204: THR, Nonterminal, was not found in name map.) (Residue 205: LYS, Nonterminal, was not found in name map.) (Residue 206: SER, Nonterminal, was not found in name map.) (Residue 207: PHE, Nonterminal, was not found in name map.) (Residue 208: ASN, Nonterminal, was not found in name map.) (Residue 209: ARG, Nonterminal, was not found in name map.) (Residue 210: GLY, Nonterminal, was not found in name map.) (Residue 211: GLU, Nonterminal, was not found in name map.) Mapped residue CYS, term: Terminal/last, seq. number: 212 to: CCYS. Mapped residue GLN, term: Terminal/beginning, seq. number: 213 to: NGLN. (Residue 214: VAL, Nonterminal, was not found in name map.) (Residue 215: GLN, Nonterminal, was not found in name map.) (Residue 216: LEU, Nonterminal, was not found in name map.) (Residue 217: GLN, Nonterminal, was not found in name map.) (Residue 218: GLN, Nonterminal, was not found in name map.) (Residue 219: PRO, Nonterminal, was not found in name map.) (Residue 220: GLY, Nonterminal, was not found in name map.) (Residue 221: ALA, Nonterminal, was not found in name map.) (Residue 222: GLU, Nonterminal, was not found in name map.) (Residue 223: LEU, Nonterminal, was not found in name map.) (Residue 224: VAL, Nonterminal, was not found in name map.) (Residue 225: LYS, Nonterminal, was not found in name map.) (Residue 226: PRO, Nonterminal, was not found in name map.) (Residue 227: GLY, Nonterminal, was not found in name map.) (Residue 228: ALA, Nonterminal, was not found in name map.) (Residue 229: SER, Nonterminal, was not found in name map.) (Residue 230: VAL, Nonterminal, was not found in name map.) (Residue 231: LYS, Nonterminal, was not found in name map.) (Residue 232: MET, Nonterminal, was not found in name map.) (Residue 233: SER, Nonterminal, was not found in name map.) (Residue 234: CYS, Nonterminal, was not found in name map.) (Residue 235: LYS, Nonterminal, was not found in name map.) (Residue 236: ALA, Nonterminal, was not found in name map.) (Residue 237: SER, Nonterminal, was not found in name map.) (Residue 238: GLY, Nonterminal, was not found in name map.) (Residue 239: TYR, Nonterminal, was not found in name map.) (Residue 240: THR, Nonterminal, was not found in name map.) (Residue 241: PHE, Nonterminal, was not found in name map.) (Residue 242: THR, Nonterminal, was not found in name map.) (Residue 243: SER, Nonterminal, was not found in name map.) (Residue 244: TYR, Nonterminal, was not found in name map.) (Residue 245: ASN, Nonterminal, was not found in name map.) (Residue 246: MET, Nonterminal, was not found in name map.) (Residue 247: HIS, Nonterminal, was not found in name map.) (Residue 248: TRP, Nonterminal, was not found in name map.) (Residue 249: VAL, Nonterminal, was not found in name map.) (Residue 250: LYS, Nonterminal, was not found in name map.) (Residue 251: GLN, Nonterminal, was not found in name map.) (Residue 252: THR, Nonterminal, was not found in name map.) (Residue 253: PRO, Nonterminal, was not found in name map.) (Residue 254: GLY, Nonterminal, was not found in name map.) (Residue 255: ARG, Nonterminal, was not found in name map.) (Residue 256: GLY, Nonterminal, was not found in name map.) (Residue 257: LEU, Nonterminal, was not found in name map.) (Residue 258: GLU, Nonterminal, was not found in name map.) (Residue 259: TRP, Nonterminal, was not found in name map.) (Residue 260: ILE, Nonterminal, was not found in name map.) (Residue 261: GLY, Nonterminal, was not found in name map.) (Residue 262: ALA, Nonterminal, was not found in name map.) (Residue 263: ILE, Nonterminal, was not found in name map.) (Residue 264: TYR, Nonterminal, was not found in name map.) (Residue 265: PRO, Nonterminal, was not found in name map.) (Residue 266: GLY, Nonterminal, was not found in name map.) (Residue 267: ASN, Nonterminal, was not found in name map.) (Residue 268: GLY, Nonterminal, was not found in name map.) (Residue 269: ASP, Nonterminal, was not found in name map.) (Residue 270: THR, Nonterminal, was not found in name map.) (Residue 271: SER, Nonterminal, was not found in name map.) (Residue 272: TYR, Nonterminal, was not found in name map.) (Residue 273: ASN, Nonterminal, was not found in name map.) (Residue 274: GLN, Nonterminal, was not found in name map.) (Residue 275: LYS, Nonterminal, was not found in name map.) (Residue 276: PHE, Nonterminal, was not found in name map.) (Residue 277: LYS, Nonterminal, was not found in name map.) (Residue 278: GLY, Nonterminal, was not found in name map.) (Residue 279: LYS, Nonterminal, was not found in name map.) (Residue 280: ALA, Nonterminal, was not found in name map.) (Residue 281: THR, Nonterminal, was not found in name map.) (Residue 282: LEU, Nonterminal, was not found in name map.) (Residue 283: THR, Nonterminal, was not found in name map.) (Residue 284: ALA, Nonterminal, was not found in name map.) (Residue 285: ASP, Nonterminal, was not found in name map.) (Residue 286: LYS, Nonterminal, was not found in name map.) (Residue 287: SER, Nonterminal, was not found in name map.) (Residue 288: SER, Nonterminal, was not found in name map.) (Residue 289: SER, Nonterminal, was not found in name map.) (Residue 290: THR, Nonterminal, was not found in name map.) (Residue 291: ALA, Nonterminal, was not found in name map.) (Residue 292: TYR, Nonterminal, was not found in name map.) (Residue 293: MET, Nonterminal, was not found in name map.) (Residue 294: GLN, Nonterminal, was not found in name map.) (Residue 295: LEU, Nonterminal, was not found in name map.) (Residue 296: SER, Nonterminal, was not found in name map.) (Residue 297: SER, Nonterminal, was not found in name map.) (Residue 298: LEU, Nonterminal, was not found in name map.) (Residue 299: THR, 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: ASP, Nonterminal, was not found in name map.) (Residue 303: SER, Nonterminal, was not found in name map.) (Residue 304: ALA, Nonterminal, was not found in name map.) (Residue 305: VAL, Nonterminal, was not found in name map.) (Residue 306: TYR, Nonterminal, was not found in name map.) (Residue 307: TYR, Nonterminal, was not found in name map.) (Residue 308: CYS, Nonterminal, was not found in name map.) (Residue 309: ALA, Nonterminal, was not found in name map.) (Residue 310: ARG, Nonterminal, was not found in name map.) (Residue 311: SER, Nonterminal, was not found in name map.) (Residue 312: THR, Nonterminal, was not found in name map.) (Residue 313: TYR, Nonterminal, was not found in name map.) (Residue 314: TYR, Nonterminal, was not found in name map.) (Residue 315: GLY, Nonterminal, was not found in name map.) (Residue 316: GLY, Nonterminal, was not found in name map.) (Residue 317: ASP, Nonterminal, was not found in name map.) (Residue 318: TRP, Nonterminal, was not found in name map.) (Residue 319: TYR, Nonterminal, was not found in name map.) (Residue 320: PHE, Nonterminal, was not found in name map.) (Residue 321: ASN, Nonterminal, was not found in name map.) (Residue 322: VAL, Nonterminal, was not found in name map.) (Residue 323: TRP, Nonterminal, was not found in name map.) (Residue 324: GLY, Nonterminal, was not found in name map.) (Residue 325: ALA, Nonterminal, was not found in name map.) (Residue 326: GLY, 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: VAL, Nonterminal, was not found in name map.) (Residue 330: THR, Nonterminal, was not found in name map.) (Residue 331: VAL, Nonterminal, was not found in name map.) (Residue 332: SER, Nonterminal, was not found in name map.) (Residue 333: ALA, Nonterminal, was not found in name map.) (Residue 334: ALA, Nonterminal, was not found in name map.) (Residue 335: SER, Nonterminal, was not found in name map.) (Residue 336: THR, Nonterminal, was not found in name map.) (Residue 337: LYS, Nonterminal, was not found in name map.) (Residue 338: GLY, Nonterminal, was not found in name map.) (Residue 339: PRO, Nonterminal, was not found in name map.) (Residue 340: SER, Nonterminal, was not found in name map.) (Residue 341: VAL, Nonterminal, was not found in name map.) (Residue 342: PHE, Nonterminal, was not found in name map.) (Residue 343: PRO, Nonterminal, was not found in name map.) (Residue 344: LEU, Nonterminal, was not found in name map.) (Residue 345: ALA, Nonterminal, was not found in name map.) (Residue 346: PRO, Nonterminal, was not found in name map.) (Residue 347: SER, Nonterminal, was not found in name map.) (Residue 348: SER, Nonterminal, was not found in name map.) (Residue 349: LYS, Nonterminal, was not found in name map.) (Residue 350: SER, Nonterminal, was not found in name map.) (Residue 351: THR, Nonterminal, was not found in name map.) (Residue 352: SER, Nonterminal, was not found in name map.) (Residue 353: GLY, Nonterminal, was not found in name map.) (Residue 354: GLY, Nonterminal, was not found in name map.) (Residue 355: THR, Nonterminal, was not found in name map.) (Residue 356: ALA, Nonterminal, was not found in name map.) (Residue 357: ALA, Nonterminal, was not found in name map.) (Residue 358: LEU, Nonterminal, was not found in name map.) (Residue 359: GLY, Nonterminal, was not found in name map.) (Residue 360: CYS, Nonterminal, was not found in name map.) (Residue 361: LEU, Nonterminal, was not found in name map.) (Residue 362: VAL, Nonterminal, was not found in name map.) (Residue 363: LYS, Nonterminal, was not found in name map.) (Residue 364: ASP, Nonterminal, was not found in name map.) (Residue 365: TYR, Nonterminal, was not found in name map.) (Residue 366: PHE, Nonterminal, was not found in name map.) (Residue 367: PRO, Nonterminal, was not found in name map.) (Residue 368: GLU, Nonterminal, was not found in name map.) (Residue 369: PRO, Nonterminal, was not found in name map.) (Residue 370: VAL, Nonterminal, was not found in name map.) (Residue 371: THR, Nonterminal, was not found in name map.) (Residue 372: VAL, Nonterminal, was not found in name map.) (Residue 373: SER, Nonterminal, was not found in name map.) (Residue 374: TRP, Nonterminal, was not found in name map.) (Residue 375: ASN, Nonterminal, was not found in name map.) (Residue 376: SER, Nonterminal, was not found in name map.) (Residue 377: GLY, Nonterminal, was not found in name map.) (Residue 378: ALA, Nonterminal, was not found in name map.) (Residue 379: LEU, Nonterminal, was not found in name map.) (Residue 380: THR, Nonterminal, was not found in name map.) (Residue 381: SER, Nonterminal, was not found in name map.) (Residue 382: GLY, Nonterminal, was not found in name map.) (Residue 383: VAL, Nonterminal, was not found in name map.) (Residue 384: HIS, Nonterminal, was not found in name map.) (Residue 385: THR, Nonterminal, was not found in name map.) (Residue 386: PHE, Nonterminal, was not found in name map.) (Residue 387: PRO, Nonterminal, was not found in name map.) (Residue 388: ALA, Nonterminal, was not found in name map.) (Residue 389: VAL, Nonterminal, was not found in name map.) (Residue 390: LEU, Nonterminal, was not found in name map.) (Residue 391: GLN, Nonterminal, was not found in name map.) (Residue 392: SER, Nonterminal, was not found in name map.) (Residue 393: SER, Nonterminal, was not found in name map.) (Residue 394: GLY, Nonterminal, was not found in name map.) (Residue 395: LEU, Nonterminal, was not found in name map.) (Residue 396: TYR, Nonterminal, was not found in name map.) (Residue 397: SER, Nonterminal, was not found in name map.) (Residue 398: LEU, Nonterminal, was not found in name map.) (Residue 399: SER, Nonterminal, was not found in name map.) (Residue 400: SER, Nonterminal, was not found in name map.) (Residue 401: VAL, Nonterminal, was not found in name map.) (Residue 402: VAL, Nonterminal, was not found in name map.) (Residue 403: THR, Nonterminal, was not found in name map.) (Residue 404: VAL, Nonterminal, was not found in name map.) (Residue 405: PRO, Nonterminal, was not found in name map.) (Residue 406: SER, Nonterminal, was not found in name map.) (Residue 407: SER, Nonterminal, was not found in name map.) (Residue 408: SER, Nonterminal, was not found in name map.) (Residue 409: LEU, Nonterminal, was not found in name map.) (Residue 410: GLY, Nonterminal, was not found in name map.) (Residue 411: THR, Nonterminal, was not found in name map.) (Residue 412: GLN, Nonterminal, was not found in name map.) (Residue 413: THR, Nonterminal, was not found in name map.) (Residue 414: TYR, Nonterminal, was not found in name map.) (Residue 415: ILE, Nonterminal, was not found in name map.) (Residue 416: CYS, Nonterminal, was not found in name map.) (Residue 417: ASN, Nonterminal, was not found in name map.) (Residue 418: VAL, Nonterminal, was not found in name map.) (Residue 419: ASN, Nonterminal, was not found in name map.) (Residue 420: HIS, Nonterminal, was not found in name map.) (Residue 421: LYS, Nonterminal, was not found in name map.) (Residue 422: PRO, Nonterminal, was not found in name map.) (Residue 423: SER, Nonterminal, was not found in name map.) (Residue 424: ASN, Nonterminal, was not found in name map.) (Residue 425: THR, Nonterminal, was not found in name map.) (Residue 426: LYS, Nonterminal, was not found in name map.) (Residue 427: VAL, Nonterminal, was not found in name map.) (Residue 428: ASP, Nonterminal, was not found in name map.) (Residue 429: LYS, Nonterminal, was not found in name map.) (Residue 430: LYS, Nonterminal, was not found in name map.) (Residue 431: VAL, Nonterminal, was not found in name map.) (Residue 432: GLU, Nonterminal, was not found in name map.) (Residue 433: PRO, Nonterminal, was not found in name map.) (Residue 434: LYS, Nonterminal, was not found in name map.) (Residue 435: SER, Nonterminal, was not found in name map.) Mapped residue CYS, term: Terminal/last, seq. number: 436 to: CCYS. Mapped residue CYS, term: Terminal/beginning, seq. number: 437 to: NCYS. (Residue 438: GLU, Nonterminal, was not found in name map.) (Residue 439: PRO, Nonterminal, was not found in name map.) (Residue 440: ALA, Nonterminal, was not found in name map.) (Residue 441: ASN, Nonterminal, was not found in name map.) (Residue 442: PRO, Nonterminal, was not found in name map.) (Residue 443: SER, Nonterminal, was not found in name map.) (Residue 444: GLU, Nonterminal, was not found in name map.) (Residue 445: LYS, Nonterminal, was not found in name map.) (Residue 446: ASN, Nonterminal, was not found in name map.) (Residue 447: SER, Nonterminal, was not found in name map.) (Residue 448: PRO, Nonterminal, was not found in name map.) (Residue 449: SER, Nonterminal, was not found in name map.) (Residue 450: THR, Nonterminal, was not found in name map.) (Residue 451: GLN, Nonterminal, was not found in name map.) (Residue 452: TYR, Nonterminal, was not found in name map.) (Residue 453: CYS, Nonterminal, was not found in name map.) (Residue 454: TYR, Nonterminal, was not found in name map.) (Residue 455: SER, Nonterminal, was not found in name map.) Mapped residue ILE, term: Terminal/last, seq. number: 456 to: CILE. Joining NGLN - ILE Joining ILE - VAL Joining VAL - LEU Joining LEU - SER Joining SER - GLN Joining GLN - SER Joining SER - PRO Joining PRO - ALA Joining ALA - ILE Joining ILE - LEU Joining LEU - SER Joining SER - ALA Joining ALA - SER Joining SER - PRO Joining PRO - GLY Joining GLY - GLU Joining GLU - LYS Joining LYS - VAL Joining VAL - THR Joining THR - MET Joining MET - THR Joining THR - CYS Joining CYS - ARG Joining ARG - ALA Joining ALA - SER Joining SER - SER Joining SER - SER Joining SER - VAL Joining VAL - SER Joining SER - TYR Joining TYR - ILE Joining ILE - HIE Joining HIE - TRP Joining TRP - PHE Joining PHE - GLN Joining GLN - GLN Joining GLN - LYS Joining LYS - PRO Joining PRO - GLY Joining GLY - SER Joining SER - SER Joining SER - PRO Joining PRO - LYS Joining LYS - PRO Joining PRO - TRP Joining TRP - ILE Joining ILE - TYR Joining TYR - ALA Joining ALA - THR Joining THR - SER Joining SER - ASN Joining ASN - LEU Joining LEU - ALA Joining ALA - SER Joining SER - GLY Joining GLY - VAL Joining VAL - PRO Joining PRO - VAL Joining VAL - ARG Joining ARG - PHE Joining PHE - SER Joining SER - GLY Joining GLY - SER Joining SER - GLY Joining GLY - SER Joining SER - GLY Joining GLY - THR Joining THR - SER Joining SER - TYR Joining TYR - SER Joining SER - LEU Joining LEU - THR Joining THR - ILE Joining ILE - SER Joining SER - ARG Joining ARG - VAL Joining VAL - GLU Joining GLU - ALA Joining ALA - GLU Joining GLU - ASP Joining ASP - ALA Joining ALA - ALA Joining ALA - THR Joining THR - TYR Joining TYR - TYR Joining TYR - CYS Joining CYS - GLN Joining GLN - GLN Joining GLN - TRP Joining TRP - THR Joining THR - SER Joining SER - ASN Joining ASN - PRO Joining PRO - PRO Joining PRO - THR Joining THR - PHE Joining PHE - GLY Joining GLY - GLY Joining GLY - GLY Joining GLY - THR Joining THR - LYS Joining LYS - LEU Joining LEU - GLU Joining GLU - ILE Joining ILE - LYS Joining LYS - ARG Joining ARG - THR Joining THR - VAL Joining VAL - ALA Joining ALA - ALA Joining ALA - PRO Joining PRO - SER Joining SER - VAL Joining VAL - PHE Joining PHE - ILE Joining ILE - PHE Joining PHE - PRO Joining PRO - PRO Joining PRO - SER Joining SER - ASP Joining ASP - GLU Joining GLU - GLN Joining GLN - LEU Joining LEU - LYS Joining LYS - SER Joining SER - GLY Joining GLY - THR Joining THR - ALA Joining ALA - SER Joining SER - VAL Joining VAL - VAL Joining VAL - CYS Joining CYS - LEU Joining LEU - LEU Joining LEU - ASN Joining ASN - ASN Joining ASN - PHE Joining PHE - TYR Joining TYR - PRO Joining PRO - ARG Joining ARG - GLU Joining GLU - ALA Joining ALA - LYS Joining LYS - VAL Joining VAL - GLN Joining GLN - TRP Joining TRP - LYS Joining LYS - VAL Joining VAL - ASP Joining ASP - ASN Joining ASN - ALA Joining ALA - LEU Joining LEU - GLN Joining GLN - SER Joining SER - GLY Joining GLY - ASN Joining ASN - SER Joining SER - GLN Joining GLN - GLU Joining GLU - SER Joining SER - VAL Joining VAL - THR Joining THR - GLU Joining GLU - GLN Joining GLN - ASP Joining ASP - SER Joining SER - LYS Joining LYS - ASP Joining ASP - SER Joining SER - THR Joining THR - TYR Joining TYR - SER Joining SER - LEU Joining LEU - SER Joining SER - SER Joining SER - THR Joining THR - LEU Joining LEU - THR Joining THR - LEU Joining LEU - SER Joining SER - LYS Joining LYS - ALA Joining ALA - ASP Joining ASP - TYR Joining TYR - GLU Joining GLU - LYS Joining LYS - HIE Joining HIE - LYS Joining LYS - VAL Joining VAL - TYR Joining TYR - ALA Joining ALA - CYS Joining CYS - GLU Joining GLU - VAL Joining VAL - THR Joining THR - HIE Joining HIE - GLN Joining GLN - GLY Joining GLY - LEU Joining LEU - SER Joining SER - SER Joining SER - PRO Joining PRO - VAL Joining VAL - THR Joining THR - LYS Joining LYS - SER Joining SER - PHE Joining PHE - ASN Joining ASN - ARG Joining ARG - GLY Joining GLY - GLU Joining GLU - CCYS Joining NGLN - VAL Joining VAL - GLN Joining GLN - LEU Joining LEU - GLN Joining GLN - GLN Joining GLN - PRO Joining PRO - GLY Joining GLY - ALA Joining ALA - GLU Joining GLU - LEU Joining LEU - VAL Joining VAL - LYS Joining LYS - PRO Joining PRO - GLY Joining GLY - ALA Joining ALA - SER Joining SER - VAL Joining VAL - LYS Joining LYS - MET Joining MET - SER Joining SER - CYS Joining CYS - LYS Joining LYS - ALA Joining ALA - SER Joining SER - GLY Joining GLY - TYR Joining TYR - THR Joining THR - PHE Joining PHE - THR Joining THR - SER Joining SER - TYR Joining TYR - ASN Joining ASN - MET Joining MET - HIE Joining HIE - TRP Joining TRP - VAL Joining VAL - LYS Joining LYS - GLN Joining GLN - THR Joining THR - PRO Joining PRO - GLY Joining GLY - ARG Joining ARG - GLY Joining GLY - LEU Joining LEU - GLU Joining GLU - TRP Joining TRP - ILE Joining ILE - GLY Joining GLY - ALA Joining ALA - ILE Joining ILE - TYR Joining TYR - PRO Joining PRO - GLY Joining GLY - ASN Joining ASN - GLY Joining GLY - ASP Joining ASP - THR Joining THR - SER Joining SER - TYR Joining TYR - ASN Joining ASN - GLN Joining GLN - LYS Joining LYS - PHE Joining PHE - LYS Joining LYS - GLY Joining GLY - LYS Joining LYS - ALA Joining ALA - THR Joining THR - LEU Joining LEU - THR Joining THR - ALA Joining ALA - ASP Joining ASP - LYS Joining LYS - SER Joining SER - SER Joining SER - SER Joining SER - THR Joining THR - ALA Joining ALA - TYR Joining TYR - MET Joining MET - GLN Joining GLN - LEU Joining LEU - SER Joining SER - SER Joining SER - LEU Joining LEU - THR Joining THR - SER Joining SER - GLU Joining GLU - ASP Joining ASP - SER Joining SER - ALA Joining ALA - VAL Joining VAL - TYR Joining TYR - TYR Joining TYR - CYS Joining CYS - ALA Joining ALA - ARG Joining ARG - SER Joining SER - THR Joining THR - TYR Joining TYR - TYR Joining TYR - GLY Joining GLY - GLY Joining GLY - ASP Joining ASP - TRP Joining TRP - TYR Joining TYR - PHE Joining PHE - ASN Joining ASN - VAL Joining VAL - TRP Joining TRP - GLY Joining GLY - ALA Joining ALA - GLY Joining GLY - THR Joining THR - THR Joining THR - VAL Joining VAL - THR Joining THR - VAL Joining VAL - SER Joining SER - ALA Joining ALA - ALA Joining ALA - SER Joining SER - THR Joining THR - LYS Joining LYS - GLY Joining GLY - PRO Joining PRO - SER Joining SER - VAL Joining VAL - PHE Joining PHE - PRO Joining PRO - LEU Joining LEU - ALA Joining ALA - PRO Joining PRO - SER Joining SER - SER Joining SER - LYS Joining LYS - SER Joining SER - THR Joining THR - SER Joining SER - GLY Joining GLY - GLY Joining GLY - THR Joining THR - ALA Joining ALA - ALA Joining ALA - LEU Joining LEU - GLY Joining GLY - CYS Joining CYS - LEU Joining LEU - VAL Joining VAL - LYS Joining LYS - ASP Joining ASP - TYR Joining TYR - PHE Joining PHE - PRO Joining PRO - GLU Joining GLU - PRO Joining PRO - VAL Joining VAL - THR Joining THR - VAL Joining VAL - SER Joining SER - TRP Joining TRP - ASN Joining ASN - SER Joining SER - GLY Joining GLY - ALA Joining ALA - LEU Joining LEU - THR Joining THR - SER Joining SER - GLY Joining GLY - VAL Joining VAL - HIE Joining HIE - THR Joining THR - PHE Joining PHE - PRO Joining PRO - ALA Joining ALA - VAL Joining VAL - LEU Joining LEU - GLN Joining GLN - SER Joining SER - SER Joining SER - GLY Joining GLY - LEU Joining LEU - TYR Joining TYR - SER Joining SER - LEU Joining LEU - SER Joining SER - SER Joining SER - VAL Joining VAL - VAL Joining VAL - THR Joining THR - VAL Joining VAL - PRO Joining PRO - SER Joining SER - SER Joining SER - SER Joining SER - LEU Joining LEU - GLY Joining GLY - THR Joining THR - GLN Joining GLN - THR Joining THR - TYR Joining TYR - ILE Joining ILE - CYS Joining CYS - ASN Joining ASN - VAL Joining VAL - ASN Joining ASN - HIE Joining HIE - LYS Joining LYS - PRO Joining PRO - SER Joining SER - ASN Joining ASN - THR Joining THR - LYS Joining LYS - VAL Joining VAL - ASP Joining ASP - LYS Joining LYS - LYS Joining LYS - VAL Joining VAL - GLU Joining GLU - PRO Joining PRO - LYS Joining LYS - SER Joining SER - CCYS Joining NCYS - GLU Joining GLU - PRO Joining PRO - ALA Joining ALA - ASN Joining ASN - PRO Joining PRO - SER Joining SER - GLU Joining GLU - LYS Joining LYS - ASN Joining ASN - SER Joining SER - PRO Joining PRO - SER Joining SER - THR Joining THR - GLN Joining GLN - TYR Joining TYR - CYS Joining CYS - TYR Joining TYR - SER Joining SER - CILE Added missing heavy atom: .R.A total atoms in file: 3445 Leap added 3348 missing atoms according to residue templates: 1 Heavy 3347 H / lone pairs > addions ritu Cl- 0 8 Cl- ions required to neutralize. Adding 8 counter ions to "ritu" using 1A grid Total solute charge: 8.00 Max atom radius: 2.00 Grid extends from solute vdw + 5.14 to 11.14 Box: enclosing: -46.52 1.14 -54.24 51.16 75.14 37.40 sized: 81.48 129.14 73.76 edge: 128.00 Resolution: 1.00 Angstrom. Tree depth: 7 grid build: 0 sec Volume = 4.70% of box, grid points 98647 (no solvent present) Calculating grid charges charges: 15 sec Placed Cl- in ritu at (5.48, 16.14, -14.24). Placed Cl- in ritu at (1.48, 30.14, -37.24). Placed Cl- in ritu at (28.48, 56.14, -24.24). Placed Cl- in ritu at (-6.52, 33.14, -22.24). Placed Cl- in ritu at (0.48, 65.14, -31.24). Placed Cl- in ritu at (-8.52, 13.14, 8.76). Placed Cl- in ritu at (34.48, 34.14, -11.24). Placed Cl- in ritu at (25.48, 53.14, -12.24). Done adding ions. > solvateoct ritu TIP3PBOX 10.0 Scaling up box by a factor of 1.231176 to meet diagonal cut criterion Solute vdw bounding box: 93.854 58.401 48.432 Total bounding box for atom centers: 118.477 118.477 118.477 (box expansion for 'iso' is 131.4%) Solvent unit box: 18.774 18.774 18.774 The number of boxes: x= 7 y= 7 z= 7 Adding box at: x=0 y=0 z=0 Center of solvent box is: 56.323047, 56.323047, 56.323047 Adding box at: x=0 y=0 z=1 Center of solvent box is: 56.323047, 56.323047, 37.548698 Adding box at: x=0 y=0 z=2 Center of solvent box is: 56.323047, 56.323047, 18.774349 Adding box at: x=0 y=0 z=3 Center of solvent box is: 56.323047, 56.323047, 0.000000 Adding box at: x=0 y=0 z=4 Center of solvent box is: 56.323047, 56.323047, -18.774349 Adding box at: x=0 y=0 z=5 Center of solvent box is: 56.323047, 56.323047, -37.548698 Adding box at: x=0 y=0 z=6 Center of solvent box is: 56.323047, 56.323047, -56.323047 Adding box at: x=0 y=1 z=0 Center of solvent box is: 56.323047, 37.548698, 56.323047 Adding box at: x=0 y=1 z=1 Center of solvent box is: 56.323047, 37.548698, 37.548698 Adding box at: x=0 y=1 z=2 Center of solvent box is: 56.323047, 37.548698, 18.774349 Adding box at: x=0 y=1 z=3 Center of solvent box is: 56.323047, 37.548698, 0.000000 Adding box at: x=0 y=1 z=4 Center of solvent box is: 56.323047, 37.548698, -18.774349 Adding box at: x=0 y=1 z=5 Center of solvent box is: 56.323047, 37.548698, -37.548698 Adding box at: x=0 y=1 z=6 Center of solvent box is: 56.323047, 37.548698, -56.323047 Adding box at: x=0 y=2 z=0 Center of solvent box is: 56.323047, 18.774349, 56.323047 Adding box at: x=0 y=2 z=1 Center of solvent box is: 56.323047, 18.774349, 37.548698 Adding box at: x=0 y=2 z=2 Center of solvent box is: 56.323047, 18.774349, 18.774349 Adding box at: x=0 y=2 z=3 Center of solvent box is: 56.323047, 18.774349, 0.000000 Adding box at: x=0 y=2 z=4 Center of solvent box is: 56.323047, 18.774349, -18.774349 Adding box at: x=0 y=2 z=5 Center of solvent box is: 56.323047, 18.774349, -37.548698 Adding box at: x=0 y=2 z=6 Center of solvent box is: 56.323047, 18.774349, -56.323047 Adding box at: x=0 y=3 z=0 Center of solvent box is: 56.323047, 0.000000, 56.323047 Adding box at: x=0 y=3 z=1 Center of solvent box is: 56.323047, 0.000000, 37.548698 Adding box at: x=0 y=3 z=2 Center of solvent box is: 56.323047, 0.000000, 18.774349 Adding box at: x=0 y=3 z=3 Center of solvent box is: 56.323047, 0.000000, 0.000000 Adding box at: x=0 y=3 z=4 Center of solvent box is: 56.323047, 0.000000, -18.774349 Adding box at: x=0 y=3 z=5 Center of solvent box is: 56.323047, 0.000000, -37.548698 Adding box at: x=0 y=3 z=6 Center of solvent box is: 56.323047, 0.000000, -56.323047 Adding box at: x=0 y=4 z=0 Center of solvent box is: 56.323047, -18.774349, 56.323047 Adding box at: x=0 y=4 z=1 Center of solvent box is: 56.323047, -18.774349, 37.548698 Adding box at: x=0 y=4 z=2 Center of solvent box is: 56.323047, -18.774349, 18.774349 Adding box at: x=0 y=4 z=3 Center of solvent box is: 56.323047, -18.774349, 0.000000 Adding box at: x=0 y=4 z=4 Center of solvent box is: 56.323047, -18.774349, -18.774349 Adding box at: x=0 y=4 z=5 Center of solvent box is: 56.323047, -18.774349, -37.548698 Adding box at: x=0 y=4 z=6 Center of solvent box is: 56.323047, -18.774349, -56.323047 Adding box at: x=0 y=5 z=0 Center of solvent box is: 56.323047, -37.548698, 56.323047 Adding box at: x=0 y=5 z=1 Center of solvent box is: 56.323047, -37.548698, 37.548698 Adding box at: x=0 y=5 z=2 Center of solvent box is: 56.323047, -37.548698, 18.774349 Adding box at: x=0 y=5 z=3 Center of solvent box is: 56.323047, -37.548698, 0.000000 Adding box at: x=0 y=5 z=4 Center of solvent box is: 56.323047, -37.548698, -18.774349 Adding box at: x=0 y=5 z=5 Center of solvent box is: 56.323047, -37.548698, -37.548698 Adding box at: x=0 y=5 z=6 Center of solvent box is: 56.323047, -37.548698, -56.323047 Adding box at: x=0 y=6 z=0 Center of solvent box is: 56.323047, -56.323047, 56.323047 Adding box at: x=0 y=6 z=1 Center of solvent box is: 56.323047, -56.323047, 37.548698 Adding box at: x=0 y=6 z=2 Center of solvent box is: 56.323047, -56.323047, 18.774349 Adding box at: x=0 y=6 z=3 Center of solvent box is: 56.323047, -56.323047, 0.000000 Adding box at: x=0 y=6 z=4 Center of solvent box is: 56.323047, -56.323047, -18.774349 Adding box at: x=0 y=6 z=5 Center of solvent box is: 56.323047, -56.323047, -37.548698 Adding box at: x=0 y=6 z=6 Center of solvent box is: 56.323047, -56.323047, -56.323047 Adding box at: x=1 y=0 z=0 Center of solvent box is: 37.548698, 56.323047, 56.323047 Adding box at: x=1 y=0 z=1 Center of solvent box is: 37.548698, 56.323047, 37.548698 Adding box at: x=1 y=0 z=2 Center of solvent box is: 37.548698, 56.323047, 18.774349 Adding box at: x=1 y=0 z=3 Center of solvent box is: 37.548698, 56.323047, 0.000000 Adding box at: x=1 y=0 z=4 Center of solvent box is: 37.548698, 56.323047, -18.774349 Adding box at: x=1 y=0 z=5 Center of solvent box is: 37.548698, 56.323047, -37.548698 Adding box at: x=1 y=0 z=6 Center of solvent box is: 37.548698, 56.323047, -56.323047 Adding box at: x=1 y=1 z=0 Center of solvent box is: 37.548698, 37.548698, 56.323047 Adding box at: x=1 y=1 z=1 Center of solvent box is: 37.548698, 37.548698, 37.548698 Adding box at: x=1 y=1 z=2 Center of solvent box is: 37.548698, 37.548698, 18.774349 Adding box at: x=1 y=1 z=3 Center of solvent box is: 37.548698, 37.548698, 0.000000 Adding box at: x=1 y=1 z=4 Center of solvent box is: 37.548698, 37.548698, -18.774349 Adding box at: x=1 y=1 z=5 Center of solvent box is: 37.548698, 37.548698, -37.548698 Adding box at: x=1 y=1 z=6 Center of solvent box is: 37.548698, 37.548698, -56.323047 Adding box at: x=1 y=2 z=0 Center of solvent box is: 37.548698, 18.774349, 56.323047 Adding box at: x=1 y=2 z=1 Center of solvent box is: 37.548698, 18.774349, 37.548698 Adding box at: x=1 y=2 z=2 Center of solvent box is: 37.548698, 18.774349, 18.774349 Adding box at: x=1 y=2 z=3 Center of solvent box is: 37.548698, 18.774349, 0.000000 Adding box at: x=1 y=2 z=4 Center of solvent box is: 37.548698, 18.774349, -18.774349 Adding box at: x=1 y=2 z=5 Center of solvent box is: 37.548698, 18.774349, -37.548698 Adding box at: x=1 y=2 z=6 Center of solvent box is: 37.548698, 18.774349, -56.323047 Adding box at: x=1 y=3 z=0 Center of solvent box is: 37.548698, 0.000000, 56.323047 Adding box at: x=1 y=3 z=1 Center of solvent box is: 37.548698, 0.000000, 37.548698 Adding box at: x=1 y=3 z=2 Center of solvent box is: 37.548698, 0.000000, 18.774349 Adding box at: x=1 y=3 z=3 Center of solvent box is: 37.548698, 0.000000, 0.000000 Adding box at: x=1 y=3 z=4 Center of solvent box is: 37.548698, 0.000000, -18.774349 Adding box at: x=1 y=3 z=5 Center of solvent box is: 37.548698, 0.000000, -37.548698 Adding box at: x=1 y=3 z=6 Center of solvent box is: 37.548698, 0.000000, -56.323047 Adding box at: x=1 y=4 z=0 Center of solvent box is: 37.548698, -18.774349, 56.323047 Adding box at: x=1 y=4 z=1 Center of solvent box is: 37.548698, -18.774349, 37.548698 Adding box at: x=1 y=4 z=2 Center of solvent box is: 37.548698, -18.774349, 18.774349 Adding box at: x=1 y=4 z=3 Center of solvent box is: 37.548698, -18.774349, 0.000000 Adding box at: x=1 y=4 z=4 Center of solvent box is: 37.548698, -18.774349, -18.774349 Adding box at: x=1 y=4 z=5 Center of solvent box is: 37.548698, -18.774349, -37.548698 Adding box at: x=1 y=4 z=6 Center of solvent box is: 37.548698, -18.774349, -56.323047 Adding box at: x=1 y=5 z=0 Center of solvent box is: 37.548698, -37.548698, 56.323047 Adding box at: x=1 y=5 z=1 Center of solvent box is: 37.548698, -37.548698, 37.548698 Adding box at: x=1 y=5 z=2 Center of solvent box is: 37.548698, -37.548698, 18.774349 Adding box at: x=1 y=5 z=3 Center of solvent box is: 37.548698, -37.548698, 0.000000 Adding box at: x=1 y=5 z=4 Center of solvent box is: 37.548698, -37.548698, -18.774349 Adding box at: x=1 y=5 z=5 Center of solvent box is: 37.548698, -37.548698, -37.548698 Adding box at: x=1 y=5 z=6 Center of solvent box is: 37.548698, -37.548698, -56.323047 Adding box at: x=1 y=6 z=0 Center of solvent box is: 37.548698, -56.323047, 56.323047 Adding box at: x=1 y=6 z=1 Center of solvent box is: 37.548698, -56.323047, 37.548698 Adding box at: x=1 y=6 z=2 Center of solvent box is: 37.548698, -56.323047, 18.774349 Adding box at: x=1 y=6 z=3 Center of solvent box is: 37.548698, -56.323047, 0.000000 Adding box at: x=1 y=6 z=4 Center of solvent box is: 37.548698, -56.323047, -18.774349 Adding box at: x=1 y=6 z=5 Center of solvent box is: 37.548698, -56.323047, -37.548698 Adding box at: x=1 y=6 z=6 Center of solvent box is: 37.548698, -56.323047, -56.323047 Adding box at: x=2 y=0 z=0 Center of solvent box is: 18.774349, 56.323047, 56.323047 Adding box at: x=2 y=0 z=1 Center of solvent box is: 18.774349, 56.323047, 37.548698 Adding box at: x=2 y=0 z=2 Center of solvent box is: 18.774349, 56.323047, 18.774349 Adding box at: x=2 y=0 z=3 Center of solvent box is: 18.774349, 56.323047, 0.000000 Adding box at: x=2 y=0 z=4 Center of solvent box is: 18.774349, 56.323047, -18.774349 Adding box at: x=2 y=0 z=5 Center of solvent box is: 18.774349, 56.323047, -37.548698 Adding box at: x=2 y=0 z=6 Center of solvent box is: 18.774349, 56.323047, -56.323047 Adding box at: x=2 y=1 z=0 Center of solvent box is: 18.774349, 37.548698, 56.323047 Adding box at: x=2 y=1 z=1 Center of solvent box is: 18.774349, 37.548698, 37.548698 Adding box at: x=2 y=1 z=2 Center of solvent box is: 18.774349, 37.548698, 18.774349 Adding box at: x=2 y=1 z=3 Center of solvent box is: 18.774349, 37.548698, 0.000000 Adding box at: x=2 y=1 z=4 Center of solvent box is: 18.774349, 37.548698, -18.774349 Adding box at: x=2 y=1 z=5 Center of solvent box is: 18.774349, 37.548698, -37.548698 Adding box at: x=2 y=1 z=6 Center of solvent box is: 18.774349, 37.548698, -56.323047 Adding box at: x=2 y=2 z=0 Center of solvent box is: 18.774349, 18.774349, 56.323047 Adding box at: x=2 y=2 z=1 Center of solvent box is: 18.774349, 18.774349, 37.548698 Adding box at: x=2 y=2 z=2 Center of solvent box is: 18.774349, 18.774349, 18.774349 Adding box at: x=2 y=2 z=3 Center of solvent box is: 18.774349, 18.774349, 0.000000 Adding box at: x=2 y=2 z=4 Center of solvent box is: 18.774349, 18.774349, -18.774349 Adding box at: x=2 y=2 z=5 Center of solvent box is: 18.774349, 18.774349, -37.548698 Adding box at: x=2 y=2 z=6 Center of solvent box is: 18.774349, 18.774349, -56.323047 Adding box at: x=2 y=3 z=0 Center of solvent box is: 18.774349, 0.000000, 56.323047 Adding box at: x=2 y=3 z=1 Center of solvent box is: 18.774349, 0.000000, 37.548698 Adding box at: x=2 y=3 z=2 Center of solvent box is: 18.774349, 0.000000, 18.774349 Adding box at: x=2 y=3 z=3 Center of solvent box is: 18.774349, 0.000000, 0.000000 Adding box at: x=2 y=3 z=4 Center of solvent box is: 18.774349, 0.000000, -18.774349 Adding box at: x=2 y=3 z=5 Center of solvent box is: 18.774349, 0.000000, -37.548698 Adding box at: x=2 y=3 z=6 Center of solvent box is: 18.774349, 0.000000, -56.323047 Adding box at: x=2 y=4 z=0 Center of solvent box is: 18.774349, -18.774349, 56.323047 Adding box at: x=2 y=4 z=1 Center of solvent box is: 18.774349, -18.774349, 37.548698 Adding box at: x=2 y=4 z=2 Center of solvent box is: 18.774349, -18.774349, 18.774349 Adding box at: x=2 y=4 z=3 Center of solvent box is: 18.774349, -18.774349, 0.000000 Adding box at: x=2 y=4 z=4 Center of solvent box is: 18.774349, -18.774349, -18.774349 Adding box at: x=2 y=4 z=5 Center of solvent box is: 18.774349, -18.774349, -37.548698 Adding box at: x=2 y=4 z=6 Center of solvent box is: 18.774349, -18.774349, -56.323047 Adding box at: x=2 y=5 z=0 Center of solvent box is: 18.774349, -37.548698, 56.323047 Adding box at: x=2 y=5 z=1 Center of solvent box is: 18.774349, -37.548698, 37.548698 Adding box at: x=2 y=5 z=2 Center of solvent box is: 18.774349, -37.548698, 18.774349 Adding box at: x=2 y=5 z=3 Center of solvent box is: 18.774349, -37.548698, 0.000000 Adding box at: x=2 y=5 z=4 Center of solvent box is: 18.774349, -37.548698, -18.774349 Adding box at: x=2 y=5 z=5 Center of solvent box is: 18.774349, -37.548698, -37.548698 Adding box at: x=2 y=5 z=6 Center of solvent box is: 18.774349, -37.548698, -56.323047 Adding box at: x=2 y=6 z=0 Center of solvent box is: 18.774349, -56.323047, 56.323047 Adding box at: x=2 y=6 z=1 Center of solvent box is: 18.774349, -56.323047, 37.548698 Adding box at: x=2 y=6 z=2 Center of solvent box is: 18.774349, -56.323047, 18.774349 Adding box at: x=2 y=6 z=3 Center of solvent box is: 18.774349, -56.323047, 0.000000 Adding box at: x=2 y=6 z=4 Center of solvent box is: 18.774349, -56.323047, -18.774349 Adding box at: x=2 y=6 z=5 Center of solvent box is: 18.774349, -56.323047, -37.548698 Adding box at: x=2 y=6 z=6 Center of solvent box is: 18.774349, -56.323047, -56.323047 Adding box at: x=3 y=0 z=0 Center of solvent box is: 0.000000, 56.323047, 56.323047 Adding box at: x=3 y=0 z=1 Center of solvent box is: 0.000000, 56.323047, 37.548698 Adding box at: x=3 y=0 z=2 Center of solvent box is: 0.000000, 56.323047, 18.774349 Adding box at: x=3 y=0 z=3 Center of solvent box is: 0.000000, 56.323047, 0.000000 Adding box at: x=3 y=0 z=4 Center of solvent box is: 0.000000, 56.323047, -18.774349 Adding box at: x=3 y=0 z=5 Center of solvent box is: 0.000000, 56.323047, -37.548698 Adding box at: x=3 y=0 z=6 Center of solvent box is: 0.000000, 56.323047, -56.323047 Adding box at: x=3 y=1 z=0 Center of solvent box is: 0.000000, 37.548698, 56.323047 Adding box at: x=3 y=1 z=1 Center of solvent box is: 0.000000, 37.548698, 37.548698 Adding box at: x=3 y=1 z=2 Center of solvent box is: 0.000000, 37.548698, 18.774349 Adding box at: x=3 y=1 z=3 Center of solvent box is: 0.000000, 37.548698, 0.000000 Adding box at: x=3 y=1 z=4 Center of solvent box is: 0.000000, 37.548698, -18.774349 Adding box at: x=3 y=1 z=5 Center of solvent box is: 0.000000, 37.548698, -37.548698 Adding box at: x=3 y=1 z=6 Center of solvent box is: 0.000000, 37.548698, -56.323047 Adding box at: x=3 y=2 z=0 Center of solvent box is: 0.000000, 18.774349, 56.323047 Adding box at: x=3 y=2 z=1 Center of solvent box is: 0.000000, 18.774349, 37.548698 Adding box at: x=3 y=2 z=2 Center of solvent box is: 0.000000, 18.774349, 18.774349 Adding box at: x=3 y=2 z=3 Center of solvent box is: 0.000000, 18.774349, 0.000000 Adding box at: x=3 y=2 z=4 Center of solvent box is: 0.000000, 18.774349, -18.774349 Adding box at: x=3 y=2 z=5 Center of solvent box is: 0.000000, 18.774349, -37.548698 Adding box at: x=3 y=2 z=6 Center of solvent box is: 0.000000, 18.774349, -56.323047 Adding box at: x=3 y=3 z=0 Center of solvent box is: 0.000000, 0.000000, 56.323047 Adding box at: x=3 y=3 z=1 Center of solvent box is: 0.000000, 0.000000, 37.548698 Adding box at: x=3 y=3 z=2 Center of solvent box is: 0.000000, 0.000000, 18.774349 Adding box at: x=3 y=3 z=3 Center of solvent box is: 0.000000, 0.000000, 0.000000 Adding box at: x=3 y=3 z=4 Center of solvent box is: 0.000000, 0.000000, -18.774349 Adding box at: x=3 y=3 z=5 Center of solvent box is: 0.000000, 0.000000, -37.548698 Adding box at: x=3 y=3 z=6 Center of solvent box is: 0.000000, 0.000000, -56.323047 Adding box at: x=3 y=4 z=0 Center of solvent box is: 0.000000, -18.774349, 56.323047 Adding box at: x=3 y=4 z=1 Center of solvent box is: 0.000000, -18.774349, 37.548698 Adding box at: x=3 y=4 z=2 Center of solvent box is: 0.000000, -18.774349, 18.774349 Adding box at: x=3 y=4 z=3 Center of solvent box is: 0.000000, -18.774349, 0.000000 Adding box at: x=3 y=4 z=4 Center of solvent box is: 0.000000, -18.774349, -18.774349 Adding box at: x=3 y=4 z=5 Center of solvent box is: 0.000000, -18.774349, -37.548698 Adding box at: x=3 y=4 z=6 Center of solvent box is: 0.000000, -18.774349, -56.323047 Adding box at: x=3 y=5 z=0 Center of solvent box is: 0.000000, -37.548698, 56.323047 Adding box at: x=3 y=5 z=1 Center of solvent box is: 0.000000, -37.548698, 37.548698 Adding box at: x=3 y=5 z=2 Center of solvent box is: 0.000000, -37.548698, 18.774349 Adding box at: x=3 y=5 z=3 Center of solvent box is: 0.000000, -37.548698, 0.000000 Adding box at: x=3 y=5 z=4 Center of solvent box is: 0.000000, -37.548698, -18.774349 Adding box at: x=3 y=5 z=5 Center of solvent box is: 0.000000, -37.548698, -37.548698 Adding box at: x=3 y=5 z=6 Center of solvent box is: 0.000000, -37.548698, -56.323047 Adding box at: x=3 y=6 z=0 Center of solvent box is: 0.000000, -56.323047, 56.323047 Adding box at: x=3 y=6 z=1 Center of solvent box is: 0.000000, -56.323047, 37.548698 Adding box at: x=3 y=6 z=2 Center of solvent box is: 0.000000, -56.323047, 18.774349 Adding box at: x=3 y=6 z=3 Center of solvent box is: 0.000000, -56.323047, 0.000000 Adding box at: x=3 y=6 z=4 Center of solvent box is: 0.000000, -56.323047, -18.774349 Adding box at: x=3 y=6 z=5 Center of solvent box is: 0.000000, -56.323047, -37.548698 Adding box at: x=3 y=6 z=6 Center of solvent box is: 0.000000, -56.323047, -56.323047 Adding box at: x=4 y=0 z=0 Center of solvent box is: -18.774349, 56.323047, 56.323047 Adding box at: x=4 y=0 z=1 Center of solvent box is: -18.774349, 56.323047, 37.548698 Adding box at: x=4 y=0 z=2 Center of solvent box is: -18.774349, 56.323047, 18.774349 Adding box at: x=4 y=0 z=3 Center of solvent box is: -18.774349, 56.323047, 0.000000 Adding box at: x=4 y=0 z=4 Center of solvent box is: -18.774349, 56.323047, -18.774349 Adding box at: x=4 y=0 z=5 Center of solvent box is: -18.774349, 56.323047, -37.548698 Adding box at: x=4 y=0 z=6 Center of solvent box is: -18.774349, 56.323047, -56.323047 Adding box at: x=4 y=1 z=0 Center of solvent box is: -18.774349, 37.548698, 56.323047 Adding box at: x=4 y=1 z=1 Center of solvent box is: -18.774349, 37.548698, 37.548698 Adding box at: x=4 y=1 z=2 Center of solvent box is: -18.774349, 37.548698, 18.774349 Adding box at: x=4 y=1 z=3 Center of solvent box is: -18.774349, 37.548698, 0.000000 Adding box at: x=4 y=1 z=4 Center of solvent box is: -18.774349, 37.548698, -18.774349 Adding box at: x=4 y=1 z=5 Center of solvent box is: -18.774349, 37.548698, -37.548698 Adding box at: x=4 y=1 z=6 Center of solvent box is: -18.774349, 37.548698, -56.323047 Adding box at: x=4 y=2 z=0 Center of solvent box is: -18.774349, 18.774349, 56.323047 Adding box at: x=4 y=2 z=1 Center of solvent box is: -18.774349, 18.774349, 37.548698 Adding box at: x=4 y=2 z=2 Center of solvent box is: -18.774349, 18.774349, 18.774349 Adding box at: x=4 y=2 z=3 Center of solvent box is: -18.774349, 18.774349, 0.000000 Adding box at: x=4 y=2 z=4 Center of solvent box is: -18.774349, 18.774349, -18.774349 Adding box at: x=4 y=2 z=5 Center of solvent box is: -18.774349, 18.774349, -37.548698 Adding box at: x=4 y=2 z=6 Center of solvent box is: -18.774349, 18.774349, -56.323047 Adding box at: x=4 y=3 z=0 Center of solvent box is: -18.774349, 0.000000, 56.323047 Adding box at: x=4 y=3 z=1 Center of solvent box is: -18.774349, 0.000000, 37.548698 Adding box at: x=4 y=3 z=2 Center of solvent box is: -18.774349, 0.000000, 18.774349 Adding box at: x=4 y=3 z=3 Center of solvent box is: -18.774349, 0.000000, 0.000000 Adding box at: x=4 y=3 z=4 Center of solvent box is: -18.774349, 0.000000, -18.774349 Adding box at: x=4 y=3 z=5 Center of solvent box is: -18.774349, 0.000000, -37.548698 Adding box at: x=4 y=3 z=6 Center of solvent box is: -18.774349, 0.000000, -56.323047 Adding box at: x=4 y=4 z=0 Center of solvent box is: -18.774349, -18.774349, 56.323047 Adding box at: x=4 y=4 z=1 Center of solvent box is: -18.774349, -18.774349, 37.548698 Adding box at: x=4 y=4 z=2 Center of solvent box is: -18.774349, -18.774349, 18.774349 Adding box at: x=4 y=4 z=3 Center of solvent box is: -18.774349, -18.774349, 0.000000 Adding box at: x=4 y=4 z=4 Center of solvent box is: -18.774349, -18.774349, -18.774349 Adding box at: x=4 y=4 z=5 Center of solvent box is: -18.774349, -18.774349, -37.548698 Adding box at: x=4 y=4 z=6 Center of solvent box is: -18.774349, -18.774349, -56.323047 Adding box at: x=4 y=5 z=0 Center of solvent box is: -18.774349, -37.548698, 56.323047 Adding box at: x=4 y=5 z=1 Center of solvent box is: -18.774349, -37.548698, 37.548698 Adding box at: x=4 y=5 z=2 Center of solvent box is: -18.774349, -37.548698, 18.774349 Adding box at: x=4 y=5 z=3 Center of solvent box is: -18.774349, -37.548698, 0.000000 Adding box at: x=4 y=5 z=4 Center of solvent box is: -18.774349, -37.548698, -18.774349 Adding box at: x=4 y=5 z=5 Center of solvent box is: -18.774349, -37.548698, -37.548698 Adding box at: x=4 y=5 z=6 Center of solvent box is: -18.774349, -37.548698, -56.323047 Adding box at: x=4 y=6 z=0 Center of solvent box is: -18.774349, -56.323047, 56.323047 Adding box at: x=4 y=6 z=1 Center of solvent box is: -18.774349, -56.323047, 37.548698 Adding box at: x=4 y=6 z=2 Center of solvent box is: -18.774349, -56.323047, 18.774349 Adding box at: x=4 y=6 z=3 Center of solvent box is: -18.774349, -56.323047, 0.000000 Adding box at: x=4 y=6 z=4 Center of solvent box is: -18.774349, -56.323047, -18.774349 Adding box at: x=4 y=6 z=5 Center of solvent box is: -18.774349, -56.323047, -37.548698 Adding box at: x=4 y=6 z=6 Center of solvent box is: -18.774349, -56.323047, -56.323047 Adding box at: x=5 y=0 z=0 Center of solvent box is: -37.548698, 56.323047, 56.323047 Adding box at: x=5 y=0 z=1 Center of solvent box is: -37.548698, 56.323047, 37.548698 Adding box at: x=5 y=0 z=2 Center of solvent box is: -37.548698, 56.323047, 18.774349 Adding box at: x=5 y=0 z=3 Center of solvent box is: -37.548698, 56.323047, 0.000000 Adding box at: x=5 y=0 z=4 Center of solvent box is: -37.548698, 56.323047, -18.774349 Adding box at: x=5 y=0 z=5 Center of solvent box is: -37.548698, 56.323047, -37.548698 Adding box at: x=5 y=0 z=6 Center of solvent box is: -37.548698, 56.323047, -56.323047 Adding box at: x=5 y=1 z=0 Center of solvent box is: -37.548698, 37.548698, 56.323047 Adding box at: x=5 y=1 z=1 Center of solvent box is: -37.548698, 37.548698, 37.548698 Adding box at: x=5 y=1 z=2 Center of solvent box is: -37.548698, 37.548698, 18.774349 Adding box at: x=5 y=1 z=3 Center of solvent box is: -37.548698, 37.548698, 0.000000 Adding box at: x=5 y=1 z=4 Center of solvent box is: -37.548698, 37.548698, -18.774349 Adding box at: x=5 y=1 z=5 Center of solvent box is: -37.548698, 37.548698, -37.548698 Adding box at: x=5 y=1 z=6 Center of solvent box is: -37.548698, 37.548698, -56.323047 Adding box at: x=5 y=2 z=0 Center of solvent box is: -37.548698, 18.774349, 56.323047 Adding box at: x=5 y=2 z=1 Center of solvent box is: -37.548698, 18.774349, 37.548698 Adding box at: x=5 y=2 z=2 Center of solvent box is: -37.548698, 18.774349, 18.774349 Adding box at: x=5 y=2 z=3 Center of solvent box is: -37.548698, 18.774349, 0.000000 Adding box at: x=5 y=2 z=4 Center of solvent box is: -37.548698, 18.774349, -18.774349 Adding box at: x=5 y=2 z=5 Center of solvent box is: -37.548698, 18.774349, -37.548698 Adding box at: x=5 y=2 z=6 Center of solvent box is: -37.548698, 18.774349, -56.323047 Adding box at: x=5 y=3 z=0 Center of solvent box is: -37.548698, 0.000000, 56.323047 Adding box at: x=5 y=3 z=1 Center of solvent box is: -37.548698, 0.000000, 37.548698 Adding box at: x=5 y=3 z=2 Center of solvent box is: -37.548698, 0.000000, 18.774349 Adding box at: x=5 y=3 z=3 Center of solvent box is: -37.548698, 0.000000, 0.000000 Adding box at: x=5 y=3 z=4 Center of solvent box is: -37.548698, 0.000000, -18.774349 Adding box at: x=5 y=3 z=5 Center of solvent box is: -37.548698, 0.000000, -37.548698 Adding box at: x=5 y=3 z=6 Center of solvent box is: -37.548698, 0.000000, -56.323047 Adding box at: x=5 y=4 z=0 Center of solvent box is: -37.548698, -18.774349, 56.323047 Adding box at: x=5 y=4 z=1 Center of solvent box is: -37.548698, -18.774349, 37.548698 Adding box at: x=5 y=4 z=2 Center of solvent box is: -37.548698, -18.774349, 18.774349 Adding box at: x=5 y=4 z=3 Center of solvent box is: -37.548698, -18.774349, 0.000000 Adding box at: x=5 y=4 z=4 Center of solvent box is: -37.548698, -18.774349, -18.774349 Adding box at: x=5 y=4 z=5 Center of solvent box is: -37.548698, -18.774349, -37.548698 Adding box at: x=5 y=4 z=6 Center of solvent box is: -37.548698, -18.774349, -56.323047 Adding box at: x=5 y=5 z=0 Center of solvent box is: -37.548698, -37.548698, 56.323047 Adding box at: x=5 y=5 z=1 Center of solvent box is: -37.548698, -37.548698, 37.548698 Adding box at: x=5 y=5 z=2 Center of solvent box is: -37.548698, -37.548698, 18.774349 Adding box at: x=5 y=5 z=3 Center of solvent box is: -37.548698, -37.548698, 0.000000 Adding box at: x=5 y=5 z=4 Center of solvent box is: -37.548698, -37.548698, -18.774349 Adding box at: x=5 y=5 z=5 Center of solvent box is: -37.548698, -37.548698, -37.548698 Adding box at: x=5 y=5 z=6 Center of solvent box is: -37.548698, -37.548698, -56.323047 Adding box at: x=5 y=6 z=0 Center of solvent box is: -37.548698, -56.323047, 56.323047 Adding box at: x=5 y=6 z=1 Center of solvent box is: -37.548698, -56.323047, 37.548698 Adding box at: x=5 y=6 z=2 Center of solvent box is: -37.548698, -56.323047, 18.774349 Adding box at: x=5 y=6 z=3 Center of solvent box is: -37.548698, -56.323047, 0.000000 Adding box at: x=5 y=6 z=4 Center of solvent box is: -37.548698, -56.323047, -18.774349 Adding box at: x=5 y=6 z=5 Center of solvent box is: -37.548698, -56.323047, -37.548698 Adding box at: x=5 y=6 z=6 Center of solvent box is: -37.548698, -56.323047, -56.323047 Adding box at: x=6 y=0 z=0 Center of solvent box is: -56.323047, 56.323047, 56.323047 Adding box at: x=6 y=0 z=1 Center of solvent box is: -56.323047, 56.323047, 37.548698 Adding box at: x=6 y=0 z=2 Center of solvent box is: -56.323047, 56.323047, 18.774349 Adding box at: x=6 y=0 z=3 Center of solvent box is: -56.323047, 56.323047, 0.000000 Adding box at: x=6 y=0 z=4 Center of solvent box is: -56.323047, 56.323047, -18.774349 Adding box at: x=6 y=0 z=5 Center of solvent box is: -56.323047, 56.323047, -37.548698 Adding box at: x=6 y=0 z=6 Center of solvent box is: -56.323047, 56.323047, -56.323047 Adding box at: x=6 y=1 z=0 Center of solvent box is: -56.323047, 37.548698, 56.323047 Adding box at: x=6 y=1 z=1 Center of solvent box is: -56.323047, 37.548698, 37.548698 Adding box at: x=6 y=1 z=2 Center of solvent box is: -56.323047, 37.548698, 18.774349 Adding box at: x=6 y=1 z=3 Center of solvent box is: -56.323047, 37.548698, 0.000000 Adding box at: x=6 y=1 z=4 Center of solvent box is: -56.323047, 37.548698, -18.774349 Adding box at: x=6 y=1 z=5 Center of solvent box is: -56.323047, 37.548698, -37.548698 Adding box at: x=6 y=1 z=6 Center of solvent box is: -56.323047, 37.548698, -56.323047 Adding box at: x=6 y=2 z=0 Center of solvent box is: -56.323047, 18.774349, 56.323047 Adding box at: x=6 y=2 z=1 Center of solvent box is: -56.323047, 18.774349, 37.548698 Adding box at: x=6 y=2 z=2 Center of solvent box is: -56.323047, 18.774349, 18.774349 Adding box at: x=6 y=2 z=3 Center of solvent box is: -56.323047, 18.774349, 0.000000 Adding box at: x=6 y=2 z=4 Center of solvent box is: -56.323047, 18.774349, -18.774349 Adding box at: x=6 y=2 z=5 Center of solvent box is: -56.323047, 18.774349, -37.548698 Adding box at: x=6 y=2 z=6 Center of solvent box is: -56.323047, 18.774349, -56.323047 Adding box at: x=6 y=3 z=0 Center of solvent box is: -56.323047, 0.000000, 56.323047 Adding box at: x=6 y=3 z=1 Center of solvent box is: -56.323047, 0.000000, 37.548698 Adding box at: x=6 y=3 z=2 Center of solvent box is: -56.323047, 0.000000, 18.774349 Adding box at: x=6 y=3 z=3 Center of solvent box is: -56.323047, 0.000000, 0.000000 Adding box at: x=6 y=3 z=4 Center of solvent box is: -56.323047, 0.000000, -18.774349 Adding box at: x=6 y=3 z=5 Center of solvent box is: -56.323047, 0.000000, -37.548698 Adding box at: x=6 y=3 z=6 Center of solvent box is: -56.323047, 0.000000, -56.323047 Adding box at: x=6 y=4 z=0 Center of solvent box is: -56.323047, -18.774349, 56.323047 Adding box at: x=6 y=4 z=1 Center of solvent box is: -56.323047, -18.774349, 37.548698 Adding box at: x=6 y=4 z=2 Center of solvent box is: -56.323047, -18.774349, 18.774349 Adding box at: x=6 y=4 z=3 Center of solvent box is: -56.323047, -18.774349, 0.000000 Adding box at: x=6 y=4 z=4 Center of solvent box is: -56.323047, -18.774349, -18.774349 Adding box at: x=6 y=4 z=5 Center of solvent box is: -56.323047, -18.774349, -37.548698 Adding box at: x=6 y=4 z=6 Center of solvent box is: -56.323047, -18.774349, -56.323047 Adding box at: x=6 y=5 z=0 Center of solvent box is: -56.323047, -37.548698, 56.323047 Adding box at: x=6 y=5 z=1 Center of solvent box is: -56.323047, -37.548698, 37.548698 Adding box at: x=6 y=5 z=2 Center of solvent box is: -56.323047, -37.548698, 18.774349 Adding box at: x=6 y=5 z=3 Center of solvent box is: -56.323047, -37.548698, 0.000000 Adding box at: x=6 y=5 z=4 Center of solvent box is: -56.323047, -37.548698, -18.774349 Adding box at: x=6 y=5 z=5 Center of solvent box is: -56.323047, -37.548698, -37.548698 Adding box at: x=6 y=5 z=6 Center of solvent box is: -56.323047, -37.548698, -56.323047 Adding box at: x=6 y=6 z=0 Center of solvent box is: -56.323047, -56.323047, 56.323047 Adding box at: x=6 y=6 z=1 Center of solvent box is: -56.323047, -56.323047, 37.548698 Adding box at: x=6 y=6 z=2 Center of solvent box is: -56.323047, -56.323047, 18.774349 Adding box at: x=6 y=6 z=3 Center of solvent box is: -56.323047, -56.323047, 0.000000 Adding box at: x=6 y=6 z=4 Center of solvent box is: -56.323047, -56.323047, -18.774349 Adding box at: x=6 y=6 z=5 Center of solvent box is: -56.323047, -56.323047, -37.548698 Adding box at: x=6 y=6 z=6 Center of solvent box is: -56.323047, -56.323047, -56.323047 Volume: 852762.616 A^3 (oct) Total mass 466620.326 amu, Density 0.909 g/cc Added 23165 residues. > saveamberparm ritu test.prmtop test.inpcrd Checking Unit. Building topology. Building atom parameters. Building bond parameters. Could not find bond parameter for: SH - SH Could not find bond parameter for: SH - SH Could not find bond parameter for: SH - SH Could not find bond parameter for: SH - SH Could not find bond parameter for: SH - SH Could not find bond parameter for: SH - SH Building angle parameters. Could not find angle parameter: HS - SH - SH Could not find angle parameter: SH - SH - CT Could not find angle parameter: SH - SH - HS Could not find angle parameter: CT - SH - SH Could not find angle parameter: HS - SH - SH Could not find angle parameter: SH - SH - CT Could not find angle parameter: SH - SH - HS Could not find angle parameter: CT - SH - SH Could not find angle parameter: HS - SH - SH Could not find angle parameter: SH - SH - CT Could not find angle parameter: SH - SH - HS Could not find angle parameter: CT - SH - SH Could not find angle parameter: HS - SH - SH Could not find angle parameter: SH - SH - CT Could not find angle parameter: SH - SH - HS Could not find angle parameter: CT - SH - SH Could not find angle parameter: HS - SH - SH Could not find angle parameter: SH - SH - CT Could not find angle parameter: SH - SH - HS Could not find angle parameter: CT - SH - SH Could not find angle parameter: HS - SH - SH Could not find angle parameter: SH - SH - CT Could not find angle parameter: SH - SH - HS Could not find angle parameter: CT - SH - SH Building proper torsion parameters. ** No torsion terms for HS-SH-SH-CT ** No torsion terms for HS-SH-SH-HS ** No torsion terms for CT-SH-SH-CT ** No torsion terms for CT-SH-SH-HS ** No torsion terms for HS-SH-SH-CT ** No torsion terms for HS-SH-SH-HS ** No torsion terms for CT-SH-SH-CT ** No torsion terms for CT-SH-SH-HS ** No torsion terms for HS-SH-SH-CT ** No torsion terms for HS-SH-SH-HS ** No torsion terms for CT-SH-SH-CT ** No torsion terms for CT-SH-SH-HS ** No torsion terms for HS-SH-SH-CT ** No torsion terms for HS-SH-SH-HS ** No torsion terms for CT-SH-SH-CT ** No torsion terms for CT-SH-SH-HS ** No torsion terms for HS-SH-SH-CT ** No torsion terms for HS-SH-SH-HS ** No torsion terms for CT-SH-SH-CT ** No torsion terms for CT-SH-SH-HS ** No torsion terms for HS-SH-SH-CT ** No torsion terms for HS-SH-SH-HS ** No torsion terms for CT-SH-SH-CT ** No torsion terms for CT-SH-SH-HS Building improper torsion parameters. ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for C*-CN-CB-CA atoms are: CG CE2 CD2 CE3 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 total 1360 improper torsions applied Building H-Bond parameters. Parameter file was not saved.