log started: Wed Mar 10 23:17:04 2010 Log file: ./leap.log >> # >> # ----- leaprc for loading the parm99 additive force field, no lone pairs >> # assumes that any unspecified nucleic acids are DNA >> # >> # 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: /soft/amber9/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) >> # >> # Load DNA/RNA libraries >> # >> loadOff all_nucleic94.lib Loading library: /soft/amber9/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_amino94.lib Loading library: /soft/amber9/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: /soft/amber9/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: /soft/amber9/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 ions94.lib Loading library: /soft/amber9/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: /soft/amber9/dat/leap/lib/solvents.lib Loading: CHCL3BOX Loading: DC4 Loading: MEOHBOX Loading: NMABOX Loading: PL3 Loading: POL3BOX Loading: SPC Loading: SPCBOX Loading: SPCFWBOX Loading: SPF Loading: T4E Loading: TIP3PBOX Loading: TIP4PBOX Loading: TIP4PEWBOX Loading: TP3 Loading: TP4 Loading: TP5 >> 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 > Sourcing: ./tleap.in > hy=loadpdb hy.pdb Loading PDB file: ./hy.pdb Enter zPdbReadScan from call depth 0. -- residue 2: duplicate [ C1] atoms (total 5) -- residue 2: duplicate [ C1'] atoms (total 2) -- residue 2: duplicate [ C2] atoms (total 2) -- residue 2: duplicate [ C4'] atoms (total 2) -- residue 2: duplicate [ C5'] atoms (total 2) -- residue 2: duplicate [ C6] atoms (total 2) -- residue 2: duplicate [ C8] atoms (total 2) -- residue 2: duplicate [ N1] atoms (total 4) -- residue 2: duplicate [ N2] atoms (total 3) -- residue 2: duplicate [ O3'] atoms (total 2) -- residue 2: duplicate [ O4'] atoms (total 2) -- residue 2: duplicate [ P] atoms (total 2) -- residue 3: duplicate [ C1] atoms (total 6) -- residue 3: duplicate [ C2] atoms (total 2) -- residue 3: duplicate [ C5] atoms (total 2) -- residue 3: duplicate [ C6] atoms (total 2) -- residue 3: duplicate [ C8] atoms (total 2) -- residue 3: duplicate [ N1] atoms (total 4) -- residue 3: duplicate [ N2] atoms (total 3) -- residue 3: duplicate [ P] atoms (total 2) -- residue 4: duplicate [ C1] atoms (total 6) -- residue 4: duplicate [ C2] atoms (total 2) -- residue 4: duplicate [ C5] atoms (total 2) -- residue 4: duplicate [ C6] atoms (total 2) -- residue 4: duplicate [ C8] atoms (total 2) -- residue 4: duplicate [ N1] atoms (total 2) -- residue 4: duplicate [ P] atoms (total 2) -- residue 5: duplicate [ C1] atoms (total 9) -- residue 5: duplicate [ C2] atoms (total 7) -- residue 5: duplicate [ C5] atoms (total 2) -- residue 5: duplicate [ C6] atoms (total 2) -- residue 5: duplicate [ P] atoms (total 3) -- residue 6: duplicate [ C1] atoms (total 9) -- residue 6: duplicate [ C2] atoms (total 7) -- residue 6: duplicate [ C6] atoms (total 2) -- residue 6: duplicate [ P] atoms (total 3) -- residue 7: duplicate [ C1] atoms (total 9) -- residue 7: duplicate [ C2] atoms (total 7) -- residue 7: duplicate [ C5] atoms (total 2) -- residue 7: duplicate [ C6] atoms (total 2) -- residue 7: duplicate [ C8] atoms (total 2) -- residue 7: duplicate [ P] atoms (total 3) -- residue 8: duplicate [ C1] atoms (total 6) -- residue 8: duplicate [ C5] atoms (total 2) -- residue 8: duplicate [ C6] atoms (total 2) -- residue 8: duplicate [ C8] atoms (total 2) -- residue 8: duplicate [ P] atoms (total 2) -- residue 9: duplicate [ C1] atoms (total 6) -- residue 9: duplicate [ C5] atoms (total 2) -- residue 9: duplicate [ C6] atoms (total 2) -- residue 9: duplicate [ C8] atoms (total 2) -- residue 9: duplicate [ P] atoms (total 2) -- residue 10: duplicate [ C1] atoms (total 6) -- residue 10: duplicate [ C5] atoms (total 2) -- residue 10: duplicate [ C6] atoms (total 2) -- residue 10: duplicate [ C8] atoms (total 2) -- residue 10: duplicate [ P] atoms (total 2) -- residue 11: duplicate [ C1] atoms (total 6) -- residue 11: duplicate [ C2] atoms (total 2) -- residue 11: duplicate [ C5] atoms (total 2) -- residue 11: duplicate [ C6] atoms (total 2) -- residue 11: duplicate [ O4] atoms (total 2) -- residue 11: duplicate [ P] atoms (total 2) -- residue 12: duplicate [ C1] atoms (total 6) -- residue 12: duplicate [ C2] atoms (total 2) -- residue 12: duplicate [ C5] atoms (total 2) -- residue 12: duplicate [ C6] atoms (total 2) -- residue 12: duplicate [ P] atoms (total 2) -- residue 13: duplicate [ C1] atoms (total 6) -- residue 13: duplicate [ C5] atoms (total 2) -- residue 13: duplicate [ C6] atoms (total 2) -- residue 13: duplicate [ C8] atoms (total 2) -- residue 13: duplicate [ P] atoms (total 2) -- residue 14: duplicate [ C1] atoms (total 5) -- residue 14: duplicate [ C5] atoms (total 2) -- residue 14: duplicate [ C6] atoms (total 2) -- residue 14: duplicate [ C8] atoms (total 2) -- residue 14: duplicate [ P] atoms (total 2) -- residue 15: duplicate [ C1] atoms (total 6) -- residue 15: duplicate [ C2] atoms (total 2) -- residue 15: duplicate [ C8] atoms (total 2) -- residue 15: duplicate [ P] atoms (total 2) -- residue 16: duplicate [ C5] atoms (total 2) -- residue 16: duplicate [ C6] atoms (total 2) -- residue 16: duplicate [ C8] atoms (total 2) -- residue 16: duplicate [ P] atoms (total 2) -- residue 17: duplicate [ C1] atoms (total 5) -- residue 17: duplicate [ C2] atoms (total 2) -- residue 17: duplicate [ C5] atoms (total 2) -- residue 17: duplicate [ C6] atoms (total 2) -- residue 17: duplicate [ P] atoms (total 2) -- residue 18: duplicate [ C1] atoms (total 4) -- residue 18: duplicate [ C5] atoms (total 2) -- residue 18: duplicate [ C6] atoms (total 2) -- residue 18: duplicate [ P] atoms (total 2) -- residue 19: duplicate [ C1] atoms (total 6) -- residue 19: duplicate [ C2] atoms (total 2) -- residue 19: duplicate [ C5] atoms (total 2) -- residue 19: duplicate [ C6] atoms (total 2) -- residue 19: duplicate [ C8] atoms (total 2) -- residue 19: duplicate [ N1] atoms (total 2) -- residue 19: duplicate [ P] atoms (total 2) -- residue 20: duplicate [ C1] atoms (total 6) -- residue 20: duplicate [ C2] atoms (total 2) -- residue 20: duplicate [ C5] atoms (total 2) -- residue 20: duplicate [ C6] atoms (total 2) -- residue 20: duplicate [ P] atoms (total 2) -- residue 21: duplicate [ C1] atoms (total 6) -- residue 21: duplicate [ C5] atoms (total 2) -- residue 21: duplicate [ C6] atoms (total 2) -- residue 21: duplicate [ C8] atoms (total 2) -- residue 21: duplicate [ P] atoms (total 2) -- residue 22: duplicate [ C1] atoms (total 6) -- residue 22: duplicate [ C2] atoms (total 2) -- residue 22: duplicate [ C5] atoms (total 2) -- residue 22: duplicate [ C6] atoms (total 2) -- residue 22: duplicate [ C8] atoms (total 2) -- residue 22: duplicate [ P] atoms (total 2) ATOM NAMES IN EACH RESIDUE MUST BE UNIQUE: (same-name atoms are reduced to a single atom) Exit zPdbReadScan from call depth 0. Matching PDB residue names to LEaP variables. (Residue 0: DA, Terminal/beginning, was not found in name map.) (Residue 1: DG, Nonterminal, was not found in name map.) (Residue 2: DG, Nonterminal, was not found in name map.) (Residue 3: DG, Nonterminal, was not found in name map.) (Residue 4: DT, Nonterminal, was not found in name map.) (Residue 5: DT, Nonterminal, was not found in name map.) (Residue 6: DA, Nonterminal, was not found in name map.) (Residue 7: DG, Nonterminal, was not found in name map.) (Residue 8: DG, Nonterminal, was not found in name map.) (Residue 9: DG, Nonterminal, was not found in name map.) (Residue 10: DT, Nonterminal, was not found in name map.) (Residue 11: DT, Nonterminal, was not found in name map.) (Residue 12: DA, Nonterminal, was not found in name map.) (Residue 13: DG, Nonterminal, was not found in name map.) (Residue 14: DG, Nonterminal, was not found in name map.) (Residue 15: DG, Nonterminal, was not found in name map.) (Residue 16: DT, Nonterminal, was not found in name map.) (Residue 17: DT, Nonterminal, was not found in name map.) (Residue 18: DA, Nonterminal, was not found in name map.) (Residue 19: DG, Nonterminal, was not found in name map.) (Residue 20: DG, Nonterminal, was not found in name map.) (Residue 21: DG, Terminal/last, was not found in name map.) Added missing heavy atom: .R.A

Added missing heavy atom: .R.A Added missing heavy atom: .R.A Joining DA - DG Created a new atom named: O2 within residue: .R Created a new atom named: O7 within residue: .R Created a new atom named: O9 within residue: .R Created a new atom named: C1 within residue: .R Created a new atom named: O1 within residue: .R Added missing heavy atom: .R.A Joining DG - DG Created a new atom named: O20 within residue: .R Created a new atom named: O30 within residue: .R Created a new atom named: O40 within residue: .R Created a new atom named: O70 within residue: .R Created a new atom named: O90 within residue: .R Created a new atom named: C1 within residue: .R Created a new atom named: O1 within residue: .R Joining DG - DG Created a new atom named: O20 within residue: .R Created a new atom named: O30 within residue: .R Created a new atom named: O40 within residue: .R Created a new atom named: O7 within residue: .R Created a new atom named: O90 within residue: .R Created a new atom named: C1 within residue: .R Created a new atom named: N12 within residue: .R Created a new atom named: O1 within residue: .R Created a new atom named: N18 within residue: .R Created a new atom named: N20 within residue: .R Created a new atom named: N21 within residue: .R Joining DG - DT Created a new atom named: O02 within residue: .R

Created a new atom named: O30 within residue: .R
Created a new atom named: O04 within residue: .R
Created a new atom named: O50 within residue: .R
Created a new atom named: O60 within residue: .R
Created a new atom named: O70 within residue: .R
Created a new atom named: C8 within residue: .R
Created a new atom named: O80 within residue: .R
Created a new atom named: C9 within residue: .R
Created a new atom named: O90 within residue: .R
Created a new atom named: C1 within residue: .R
Created a new atom named: N12 within residue: .R
Created a new atom named: O13 within residue: .R
Created a new atom named: O14 within residue: .R
Created a new atom named: N15 within residue: .R
Created a new atom named: O15 within residue: .R
Created a new atom named: O17 within residue: .R
Created a new atom named: N22 within residue: .R
Created a new atom named: O24 within residue: .R
Created a new atom named: N25 within residue: .R
Created a new atom named: O27 within residue: .R
Created a new atom named: C3 within residue: .R
Joining DT - DT Created a new atom named: O20 within residue: .R
Created a new atom named: O30 within residue: .R
Created a new atom named: O40 within residue: .R
Created a new atom named: C50 within residue: .R
Created a new atom named: O50 within residue: .R
Created a new atom named: O6 within residue: .R
Created a new atom named: O70 within residue: .R
Created a new atom named: C8 within residue: .R
Created a new atom named: O8 within residue: .R
Created a new atom named: C9 within residue: .R
Created a new atom named: O09 within residue: .R
Created a new atom named: C1 within residue: .R
Created a new atom named: N12 within residue: .R
Created a new atom named: O13 within residue: .R
Created a new atom named: O14 within residue: .R
Created a new atom named: N15 within residue: .R
Created a new atom named: O15 within residue: .R
Created a new atom named: O17 within residue: .R
Created a new atom named: N22 within residue: .R
Created a new atom named: O24 within residue: .R
Created a new atom named: N25 within residue: .R
Created a new atom named: O27 within residue: .R
Created a new atom named: C3 within residue: .R
Joining DT - DA Created a new atom named: O20 within residue: .R Created a new atom named: O30 within residue: .R Created a new atom named: O40 within residue: .R Created a new atom named: O50 within residue: .R Created a new atom named: O06 within residue: .R Created a new atom named: O70 within residue: .R Created a new atom named: O80 within residue: .R Created a new atom named: C9 within residue: .R Created a new atom named: O09 within residue: .R Created a new atom named: C1 within residue: .R Created a new atom named: N12 within residue: .R Created a new atom named: C13 within residue: .R Created a new atom named: O13 within residue: .R Created a new atom named: N14 within residue: .R Created a new atom named: O15 within residue: .R Created a new atom named: N17 within residue: .R Created a new atom named: N18 within residue: .R Created a new atom named: N19 within residue: .R Created a new atom named: N20 within residue: .R Created a new atom named: N21 within residue: .R Created a new atom named: N24 within residue: .R Created a new atom named: N25 within residue: .R Created a new atom named: N27 within residue: .R Joining DA - DG Created a new atom named: O20 within residue: .R Created a new atom named: O30 within residue: .R Created a new atom named: O40 within residue: .R Created a new atom named: O70 within residue: .R Created a new atom named: O90 within residue: .R Created a new atom named: C1 within residue: .R Created a new atom named: N12 within residue: .R Created a new atom named: N14 within residue: .R Created a new atom named: O17 within residue: .R Created a new atom named: N18 within residue: .R Created a new atom named: N20 within residue: .R Created a new atom named: N21 within residue: .R Created a new atom named: C22 within residue: .R Joining DG - DG Created a new atom named: O20 within residue: .R Created a new atom named: O30 within residue: .R Created a new atom named: O04 within residue: .R Created a new atom named: O70 within residue: .R Created a new atom named: O90 within residue: .R Created a new atom named: C1 within residue: .R Created a new atom named: N12 within residue: .R Created a new atom named: N14 within residue: .R Created a new atom named: O17 within residue: .R Created a new atom named: N18 within residue: .R Created a new atom named: N20 within residue: .R Created a new atom named: N21 within residue: .R Created a new atom named: C22 within residue: .R Joining DG - DG Created a new atom named: O20 within residue: .R Created a new atom named: O30 within residue: .R Created a new atom named: O40 within residue: .R Created a new atom named: O70 within residue: .R Created a new atom named: O90 within residue: .R Created a new atom named: C1 within residue: .R Created a new atom named: N12 within residue: .R Created a new atom named: N14 within residue: .R Created a new atom named: O17 within residue: .R Created a new atom named: N18 within residue: .R Created a new atom named: N20 within residue: .R Created a new atom named: N21 within residue: .R Created a new atom named: C22 within residue: .R Joining DG - DT Created a new atom named: O20 within residue: .R
Created a new atom named: O30 within residue: .R
Created a new atom named: O70 within residue: .R
Created a new atom named: C8 within residue: .R
Created a new atom named: O90 within residue: .R
Created a new atom named: C1 within residue: .R
Created a new atom named: N12 within residue: .R
Created a new atom named: O14 within residue: .R
Created a new atom named: N15 within residue: .R
Created a new atom named: O17 within residue: .R
Joining DT - DT Created a new atom named: O20 within residue: .R
Created a new atom named: O30 within residue: .R
Created a new atom named: O40 within residue: .R
Created a new atom named: O70 within residue: .R
Created a new atom named: C8 within residue: .R
Created a new atom named: O90 within residue: .R
Created a new atom named: C1 within residue: .R
Created a new atom named: N12 within residue: .R
Created a new atom named: O14 within residue: .R
Created a new atom named: N15 within residue: .R
Created a new atom named: O17 within residue: .R
Joining DT - DA Created a new atom named: O20 within residue: .R Created a new atom named: O30 within residue: .R Created a new atom named: O40 within residue: .R Created a new atom named: O70 within residue: .R Created a new atom named: O90 within residue: .R Created a new atom named: C1 within residue: .R Created a new atom named: N12 within residue: .R Created a new atom named: N14 within residue: .R Created a new atom named: N17 within residue: .R Created a new atom named: N18 within residue: .R Created a new atom named: N20 within residue: .R Created a new atom named: C21 within residue: .R Joining DA - DG Created a new atom named: O02 within residue: .R Created a new atom named: O30 within residue: .R Created a new atom named: O40 within residue: .R Created a new atom named: O70 within residue: .R Created a new atom named: O90 within residue: .R Created a new atom named: C1 within residue: .R Created a new atom named: N12 within residue: .R Created a new atom named: N14 within residue: .R Created a new atom named: O17 within residue: .R Created a new atom named: N18 within residue: .R Created a new atom named: C19 within residue: .R Created a new atom named: N20 within residue: .R Created a new atom named: N21 within residue: .R Created a new atom named: C22 within residue: .R Joining DG - DG Created a new atom named: O20 within residue: .R Created a new atom named: O30 within residue: .R Created a new atom named: O40 within residue: .R Created a new atom named: C50 within residue: .R Created a new atom named: C60 within residue: .R Created a new atom named: O70 within residue: .R Created a new atom named: O90 within residue: .R Created a new atom named: C1 within residue: .R Created a new atom named: N12 within residue: .R Created a new atom named: N14 within residue: .R Created a new atom named: O17 within residue: .R Created a new atom named: N18 within residue: .R Created a new atom named: N20 within residue: .R Created a new atom named: N21 within residue: .R Joining DG - DG Created a new atom named: O20 within residue: .R Created a new atom named: O30 within residue: .R Created a new atom named: O40 within residue: .R Created a new atom named: O70 within residue: .R Created a new atom named: O90 within residue: .R Created a new atom named: C10 within residue: .R Created a new atom named: C11 within residue: .R Created a new atom named: N12 within residue: .R Created a new atom named: C13 within residue: .R Created a new atom named: N14 within residue: .R Created a new atom named: C15 within residue: .R Created a new atom named: C16 within residue: .R Created a new atom named: O17 within residue: .R Created a new atom named: N18 within residue: .R Created a new atom named: C1 within residue: .R Created a new atom named: N20 within residue: .R Created a new atom named: N21 within residue: .R Created a new atom named: C22 within residue: .R Joining DG - DT Created a new atom named: O20 within residue: .R
Created a new atom named: O03 within residue: .R
Created a new atom named: O40 within residue: .R
Created a new atom named: O70 within residue: .R
Created a new atom named: C8 within residue: .R
Created a new atom named: O90 within residue: .R
Created a new atom named: C1 within residue: .R
Created a new atom named: N12 within residue: .R
Created a new atom named: C13 within residue: .R
Created a new atom named: O14 within residue: .R
Created a new atom named: N15 within residue: .R
Created a new atom named: O17 within residue: .R
Joining DT - DT Created a new atom named: O20 within residue: .R
Created a new atom named: O30 within residue: .R
Created a new atom named: O40 within residue: .R
Created a new atom named: O70 within residue: .R
Created a new atom named: C8 within residue: .R
Created a new atom named: O90 within residue: .R
Created a new atom named: C1 within residue: .R
Created a new atom named: N12 within residue: .R
Created a new atom named: O14 within residue: .R
Created a new atom named: N15 within residue: .R
Created a new atom named: O17 within residue: .R
Created a new atom named: C18 within residue: .R
Created a new atom named: C19 within residue: .R
Created a new atom named: C20 within residue: .R
Joining DT - DA Created a new atom named: O20 within residue: .R Created a new atom named: O30 within residue: .R Created a new atom named: O40 within residue: .R Created a new atom named: O70 within residue: .R Created a new atom named: O90 within residue: .R Created a new atom named: C1 within residue: .R Created a new atom named: N14 within residue: .R Created a new atom named: N17 within residue: .R Created a new atom named: N18 within residue: .R Created a new atom named: N2 within residue: .R Joining DA - DG Created a new atom named: O20 within residue: .R Created a new atom named: O30 within residue: .R Created a new atom named: O40 within residue: .R Created a new atom named: O70 within residue: .R Created a new atom named: C80 within residue: .R Created a new atom named: O90 within residue: .R Created a new atom named: C1 within residue: .R Created a new atom named: N12 within residue: .R Created a new atom named: N14 within residue: .R Created a new atom named: O17 within residue: .R Created a new atom named: N18 within residue: .R Created a new atom named: N20 within residue: .R Created a new atom named: N21 within residue: .R Joining DG - DG Created a new atom named: O20 within residue: .R Created a new atom named: O30 within residue: .R Created a new atom named: O40 within residue: .R Created a new atom named: O70 within residue: .R Created a new atom named: O90 within residue: .R Created a new atom named: C1 within residue: .R Created a new atom named: N12 within residue: .R Created a new atom named: N14 within residue: .R Created a new atom named: O17 within residue: .R Created a new atom named: N18 within residue: .R Created a new atom named: N20 within residue: .R Created a new atom named: N21 within residue: .R Created a new atom named: C22 within residue: .R Joining DG - DG Created a new atom named: O20 within residue: .R Created a new atom named: O30 within residue: .R Created a new atom named: O40 within residue: .R Created a new atom named: O70 within residue: .R Created a new atom named: O90 within residue: .R Created a new atom named: C1 within residue: .R Created a new atom named: N12 within residue: .R Created a new atom named: N14 within residue: .R Created a new atom named: O17 within residue: .R Created a new atom named: N18 within residue: .R Created a new atom named: N20 within residue: .R Created a new atom named: N21 within residue: .R total atoms in file: 973 Leap added 252 missing atoms according to residue templates: 4 Heavy 248 H / lone pairs The file contained 283 atoms not in residue templates > addions hy K+ 0 22 K+ ions required to neutralize. Adding 22 counter ions to "hy" using 1A grid Used default radius 1.50 for 283 atoms Total solute charge: -22.00 Max atom radius: 2.10 Grid extends from solute vdw + 2.66 to 8.76 Box: enclosing: -4.88 -20.78 -34.30 50.65 33.94 26.99 sized: 59.12 43.22 29.70 edge: 64.00 Resolution: 1.00 Angstrom. Tree depth: 6 grid build: 0 sec Volume = 15.75% of box, grid points 41295 (no solvent present) Calculating grid charges charges: 1 sec Placed K+ in hy at (36.12, 19.22, 0.70). Placed K+ in hy at (40.12, 5.22, -7.30). Placed K+ in hy at (27.12, 8.22, 13.70). Placed K+ in hy at (40.12, -4.78, -4.30). Placed K+ in hy at (34.12, 16.22, 11.70). Placed K+ in hy at (41.12, 3.22, -12.30). Placed K+ in hy at (34.12, -3.78, 1.70). Placed K+ in hy at (32.12, 20.22, 6.70). Placed K+ in hy at (43.12, 11.22, -3.30). Placed K+ in hy at (21.12, 7.22, 13.70). Placed K+ in hy at (40.12, 11.22, -11.30). Placed K+ in hy at (29.12, 5.22, 18.70). Placed K+ in hy at (44.12, 19.22, -1.30). Placed K+ in hy at (33.12, -7.78, -4.30). Placed K+ in hy at (29.12, 23.22, -0.30). Placed K+ in hy at (36.12, 5.22, 3.70). Placed K+ in hy at (37.12, 6.22, -15.30). Placed K+ in hy at (33.12, 13.22, 16.70). Placed K+ in hy at (44.12, -3.78, -8.30). Placed K+ in hy at (24.12, 1.22, 12.70). Placed K+ in hy at (34.12, 7.22, 11.70). Placed K+ in hy at (38.12, 15.22, 3.70). Done adding ions. > solvateoct hy TIP3PBOX 10.0 (using default radius 1.500000 for O2) (using default radius 1.500000 for O7) (using default radius 1.500000 for O9) (using default radius 1.500000 for C1) (using default radius 1.500000 for O1) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for O1) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O7) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for O1) (using default radius 1.500000 for N18) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) (using default radius 1.500000 for O02) (using default radius 1.500000 for O30) (using default radius 1.500000 for O04) (using default radius 1.500000 for O50) (using default radius 1.500000 for O60) (using default radius 1.500000 for O70) (using default radius 1.500000 for C8) (using default radius 1.500000 for O80) (using default radius 1.500000 for C9) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for O13) (using default radius 1.500000 for O14) (using default radius 1.500000 for N15) (using default radius 1.500000 for O15) (using default radius 1.500000 for O17) (using default radius 1.500000 for N22) (using default radius 1.500000 for O24) (using default radius 1.500000 for N25) (using default radius 1.500000 for O27) (using default radius 1.500000 for C3) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for C50) (using default radius 1.500000 for O50) (using default radius 1.500000 for O6) (using default radius 1.500000 for O70) (using default radius 1.500000 for C8) (using default radius 1.500000 for O8) (using default radius 1.500000 for C9) (using default radius 1.500000 for O09) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for O13) (using default radius 1.500000 for O14) (using default radius 1.500000 for N15) (using default radius 1.500000 for O15) (using default radius 1.500000 for O17) (using default radius 1.500000 for N22) (using default radius 1.500000 for O24) (using default radius 1.500000 for N25) (using default radius 1.500000 for O27) (using default radius 1.500000 for C3) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O50) (using default radius 1.500000 for O06) (using default radius 1.500000 for O70) (using default radius 1.500000 for O80) (using default radius 1.500000 for C9) (using default radius 1.500000 for O09) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for C13) (using default radius 1.500000 for O13) (using default radius 1.500000 for N14) (using default radius 1.500000 for O15) (using default radius 1.500000 for N17) (using default radius 1.500000 for N18) (using default radius 1.500000 for N19) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) (using default radius 1.500000 for N24) (using default radius 1.500000 for N25) (using default radius 1.500000 for N27) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for N14) (using default radius 1.500000 for O17) (using default radius 1.500000 for N18) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) (using default radius 1.500000 for C22) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O04) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for N14) (using default radius 1.500000 for O17) (using default radius 1.500000 for N18) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) (using default radius 1.500000 for C22) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for N14) (using default radius 1.500000 for O17) (using default radius 1.500000 for N18) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) (using default radius 1.500000 for C22) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O70) (using default radius 1.500000 for C8) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for O14) (using default radius 1.500000 for N15) (using default radius 1.500000 for O17) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for C8) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for O14) (using default radius 1.500000 for N15) (using default radius 1.500000 for O17) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for N14) (using default radius 1.500000 for N17) (using default radius 1.500000 for N18) (using default radius 1.500000 for N20) (using default radius 1.500000 for C21) (using default radius 1.500000 for O02) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for N14) (using default radius 1.500000 for O17) (using default radius 1.500000 for N18) (using default radius 1.500000 for C19) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) (using default radius 1.500000 for C22) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for C50) (using default radius 1.500000 for C60) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for N14) (using default radius 1.500000 for O17) (using default radius 1.500000 for N18) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C10) (using default radius 1.500000 for C11) (using default radius 1.500000 for N12) (using default radius 1.500000 for C13) (using default radius 1.500000 for N14) (using default radius 1.500000 for C15) (using default radius 1.500000 for C16) (using default radius 1.500000 for O17) (using default radius 1.500000 for N18) (using default radius 1.500000 for C1) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) (using default radius 1.500000 for C22) (using default radius 1.500000 for O20) (using default radius 1.500000 for O03) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for C8) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for C13) (using default radius 1.500000 for O14) (using default radius 1.500000 for N15) (using default radius 1.500000 for O17) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for C8) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for O14) (using default radius 1.500000 for N15) (using default radius 1.500000 for O17) (using default radius 1.500000 for C18) (using default radius 1.500000 for C19) (using default radius 1.500000 for C20) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N14) (using default radius 1.500000 for N17) (using default radius 1.500000 for N18) (using default radius 1.500000 for N2) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for C80) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for N14) (using default radius 1.500000 for O17) (using default radius 1.500000 for N18) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for N14) (using default radius 1.500000 for O17) (using default radius 1.500000 for N18) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) (using default radius 1.500000 for C22) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for N14) (using default radius 1.500000 for O17) (using default radius 1.500000 for N18) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) Scaling up box by a factor of 1.247096 to meet diagonal cut criterion Solute vdw bounding box: 40.780 42.554 51.384 Total bounding box for atom centers: 76.326 76.326 76.326 (box expansion for 'iso' is 31.3%) Solvent unit box: 18.774 18.774 18.774 The number of boxes: x= 5 y= 5 z= 5 Adding box at: x=0 y=0 z=0 Center of solvent box is: 37.548698, 37.548698, 37.548698 Adding box at: x=0 y=0 z=1 Center of solvent box is: 37.548698, 37.548698, 18.774349 Adding box at: x=0 y=0 z=2 Center of solvent box is: 37.548698, 37.548698, 0.000000 Adding box at: x=0 y=0 z=3 Center of solvent box is: 37.548698, 37.548698, -18.774349 Adding box at: x=0 y=0 z=4 Center of solvent box is: 37.548698, 37.548698, -37.548698 Adding box at: x=0 y=1 z=0 Center of solvent box is: 37.548698, 18.774349, 37.548698 Adding box at: x=0 y=1 z=1 Center of solvent box is: 37.548698, 18.774349, 18.774349 Adding box at: x=0 y=1 z=2 Center of solvent box is: 37.548698, 18.774349, 0.000000 Adding box at: x=0 y=1 z=3 Center of solvent box is: 37.548698, 18.774349, -18.774349 Adding box at: x=0 y=1 z=4 Center of solvent box is: 37.548698, 18.774349, -37.548698 Adding box at: x=0 y=2 z=0 Center of solvent box is: 37.548698, 0.000000, 37.548698 Adding box at: x=0 y=2 z=1 Center of solvent box is: 37.548698, 0.000000, 18.774349 Adding box at: x=0 y=2 z=2 Center of solvent box is: 37.548698, 0.000000, 0.000000 Adding box at: x=0 y=2 z=3 Center of solvent box is: 37.548698, 0.000000, -18.774349 Adding box at: x=0 y=2 z=4 Center of solvent box is: 37.548698, 0.000000, -37.548698 Adding box at: x=0 y=3 z=0 Center of solvent box is: 37.548698, -18.774349, 37.548698 Adding box at: x=0 y=3 z=1 Center of solvent box is: 37.548698, -18.774349, 18.774349 Adding box at: x=0 y=3 z=2 Center of solvent box is: 37.548698, -18.774349, 0.000000 Adding box at: x=0 y=3 z=3 Center of solvent box is: 37.548698, -18.774349, -18.774349 Adding box at: x=0 y=3 z=4 Center of solvent box is: 37.548698, -18.774349, -37.548698 Adding box at: x=0 y=4 z=0 Center of solvent box is: 37.548698, -37.548698, 37.548698 Adding box at: x=0 y=4 z=1 Center of solvent box is: 37.548698, -37.548698, 18.774349 Adding box at: x=0 y=4 z=2 Center of solvent box is: 37.548698, -37.548698, 0.000000 Adding box at: x=0 y=4 z=3 Center of solvent box is: 37.548698, -37.548698, -18.774349 Adding box at: x=0 y=4 z=4 Center of solvent box is: 37.548698, -37.548698, -37.548698 Adding box at: x=1 y=0 z=0 Center of solvent box is: 18.774349, 37.548698, 37.548698 Adding box at: x=1 y=0 z=1 Center of solvent box is: 18.774349, 37.548698, 18.774349 Adding box at: x=1 y=0 z=2 Center of solvent box is: 18.774349, 37.548698, 0.000000 Adding box at: x=1 y=0 z=3 Center of solvent box is: 18.774349, 37.548698, -18.774349 Adding box at: x=1 y=0 z=4 Center of solvent box is: 18.774349, 37.548698, -37.548698 Adding box at: x=1 y=1 z=0 Center of solvent box is: 18.774349, 18.774349, 37.548698 Adding box at: x=1 y=1 z=1 Center of solvent box is: 18.774349, 18.774349, 18.774349 Adding box at: x=1 y=1 z=2 Center of solvent box is: 18.774349, 18.774349, 0.000000 Adding box at: x=1 y=1 z=3 Center of solvent box is: 18.774349, 18.774349, -18.774349 Adding box at: x=1 y=1 z=4 Center of solvent box is: 18.774349, 18.774349, -37.548698 Adding box at: x=1 y=2 z=0 Center of solvent box is: 18.774349, 0.000000, 37.548698 Adding box at: x=1 y=2 z=1 Center of solvent box is: 18.774349, 0.000000, 18.774349 Adding box at: x=1 y=2 z=2 Center of solvent box is: 18.774349, 0.000000, 0.000000 Adding box at: x=1 y=2 z=3 Center of solvent box is: 18.774349, 0.000000, -18.774349 Adding box at: x=1 y=2 z=4 Center of solvent box is: 18.774349, 0.000000, -37.548698 Adding box at: x=1 y=3 z=0 Center of solvent box is: 18.774349, -18.774349, 37.548698 Adding box at: x=1 y=3 z=1 Center of solvent box is: 18.774349, -18.774349, 18.774349 Adding box at: x=1 y=3 z=2 Center of solvent box is: 18.774349, -18.774349, 0.000000 Adding box at: x=1 y=3 z=3 Center of solvent box is: 18.774349, -18.774349, -18.774349 Adding box at: x=1 y=3 z=4 Center of solvent box is: 18.774349, -18.774349, -37.548698 Adding box at: x=1 y=4 z=0 Center of solvent box is: 18.774349, -37.548698, 37.548698 Adding box at: x=1 y=4 z=1 Center of solvent box is: 18.774349, -37.548698, 18.774349 Adding box at: x=1 y=4 z=2 Center of solvent box is: 18.774349, -37.548698, 0.000000 Adding box at: x=1 y=4 z=3 Center of solvent box is: 18.774349, -37.548698, -18.774349 Adding box at: x=1 y=4 z=4 Center of solvent box is: 18.774349, -37.548698, -37.548698 Adding box at: x=2 y=0 z=0 Center of solvent box is: 0.000000, 37.548698, 37.548698 Adding box at: x=2 y=0 z=1 Center of solvent box is: 0.000000, 37.548698, 18.774349 Adding box at: x=2 y=0 z=2 Center of solvent box is: 0.000000, 37.548698, 0.000000 Adding box at: x=2 y=0 z=3 Center of solvent box is: 0.000000, 37.548698, -18.774349 Adding box at: x=2 y=0 z=4 Center of solvent box is: 0.000000, 37.548698, -37.548698 Adding box at: x=2 y=1 z=0 Center of solvent box is: 0.000000, 18.774349, 37.548698 Adding box at: x=2 y=1 z=1 Center of solvent box is: 0.000000, 18.774349, 18.774349 Adding box at: x=2 y=1 z=2 Center of solvent box is: 0.000000, 18.774349, 0.000000 Adding box at: x=2 y=1 z=3 Center of solvent box is: 0.000000, 18.774349, -18.774349 Adding box at: x=2 y=1 z=4 Center of solvent box is: 0.000000, 18.774349, -37.548698 Adding box at: x=2 y=2 z=0 Center of solvent box is: 0.000000, 0.000000, 37.548698 Adding box at: x=2 y=2 z=1 Center of solvent box is: 0.000000, 0.000000, 18.774349 Adding box at: x=2 y=2 z=2 Center of solvent box is: 0.000000, 0.000000, 0.000000 Adding box at: x=2 y=2 z=3 Center of solvent box is: 0.000000, 0.000000, -18.774349 Adding box at: x=2 y=2 z=4 Center of solvent box is: 0.000000, 0.000000, -37.548698 Adding box at: x=2 y=3 z=0 Center of solvent box is: 0.000000, -18.774349, 37.548698 Adding box at: x=2 y=3 z=1 Center of solvent box is: 0.000000, -18.774349, 18.774349 Adding box at: x=2 y=3 z=2 Center of solvent box is: 0.000000, -18.774349, 0.000000 Adding box at: x=2 y=3 z=3 Center of solvent box is: 0.000000, -18.774349, -18.774349 Adding box at: x=2 y=3 z=4 Center of solvent box is: 0.000000, -18.774349, -37.548698 Adding box at: x=2 y=4 z=0 Center of solvent box is: 0.000000, -37.548698, 37.548698 Adding box at: x=2 y=4 z=1 Center of solvent box is: 0.000000, -37.548698, 18.774349 Adding box at: x=2 y=4 z=2 Center of solvent box is: 0.000000, -37.548698, 0.000000 Adding box at: x=2 y=4 z=3 Center of solvent box is: 0.000000, -37.548698, -18.774349 Adding box at: x=2 y=4 z=4 Center of solvent box is: 0.000000, -37.548698, -37.548698 Adding box at: x=3 y=0 z=0 Center of solvent box is: -18.774349, 37.548698, 37.548698 Adding box at: x=3 y=0 z=1 Center of solvent box is: -18.774349, 37.548698, 18.774349 Adding box at: x=3 y=0 z=2 Center of solvent box is: -18.774349, 37.548698, 0.000000 Adding box at: x=3 y=0 z=3 Center of solvent box is: -18.774349, 37.548698, -18.774349 Adding box at: x=3 y=0 z=4 Center of solvent box is: -18.774349, 37.548698, -37.548698 Adding box at: x=3 y=1 z=0 Center of solvent box is: -18.774349, 18.774349, 37.548698 Adding box at: x=3 y=1 z=1 Center of solvent box is: -18.774349, 18.774349, 18.774349 Adding box at: x=3 y=1 z=2 Center of solvent box is: -18.774349, 18.774349, 0.000000 Adding box at: x=3 y=1 z=3 Center of solvent box is: -18.774349, 18.774349, -18.774349 Adding box at: x=3 y=1 z=4 Center of solvent box is: -18.774349, 18.774349, -37.548698 Adding box at: x=3 y=2 z=0 Center of solvent box is: -18.774349, 0.000000, 37.548698 Adding box at: x=3 y=2 z=1 Center of solvent box is: -18.774349, 0.000000, 18.774349 Adding box at: x=3 y=2 z=2 Center of solvent box is: -18.774349, 0.000000, 0.000000 Adding box at: x=3 y=2 z=3 Center of solvent box is: -18.774349, 0.000000, -18.774349 Adding box at: x=3 y=2 z=4 Center of solvent box is: -18.774349, 0.000000, -37.548698 Adding box at: x=3 y=3 z=0 Center of solvent box is: -18.774349, -18.774349, 37.548698 Adding box at: x=3 y=3 z=1 Center of solvent box is: -18.774349, -18.774349, 18.774349 Adding box at: x=3 y=3 z=2 Center of solvent box is: -18.774349, -18.774349, 0.000000 Adding box at: x=3 y=3 z=3 Center of solvent box is: -18.774349, -18.774349, -18.774349 Adding box at: x=3 y=3 z=4 Center of solvent box is: -18.774349, -18.774349, -37.548698 Adding box at: x=3 y=4 z=0 Center of solvent box is: -18.774349, -37.548698, 37.548698 Adding box at: x=3 y=4 z=1 Center of solvent box is: -18.774349, -37.548698, 18.774349 Adding box at: x=3 y=4 z=2 Center of solvent box is: -18.774349, -37.548698, 0.000000 Adding box at: x=3 y=4 z=3 Center of solvent box is: -18.774349, -37.548698, -18.774349 Adding box at: x=3 y=4 z=4 Center of solvent box is: -18.774349, -37.548698, -37.548698 Adding box at: x=4 y=0 z=0 Center of solvent box is: -37.548698, 37.548698, 37.548698 Adding box at: x=4 y=0 z=1 Center of solvent box is: -37.548698, 37.548698, 18.774349 Adding box at: x=4 y=0 z=2 Center of solvent box is: -37.548698, 37.548698, 0.000000 Adding box at: x=4 y=0 z=3 Center of solvent box is: -37.548698, 37.548698, -18.774349 Adding box at: x=4 y=0 z=4 Center of solvent box is: -37.548698, 37.548698, -37.548698 Adding box at: x=4 y=1 z=0 Center of solvent box is: -37.548698, 18.774349, 37.548698 Adding box at: x=4 y=1 z=1 Center of solvent box is: -37.548698, 18.774349, 18.774349 Adding box at: x=4 y=1 z=2 Center of solvent box is: -37.548698, 18.774349, 0.000000 Adding box at: x=4 y=1 z=3 Center of solvent box is: -37.548698, 18.774349, -18.774349 Adding box at: x=4 y=1 z=4 Center of solvent box is: -37.548698, 18.774349, -37.548698 Adding box at: x=4 y=2 z=0 Center of solvent box is: -37.548698, 0.000000, 37.548698 Adding box at: x=4 y=2 z=1 Center of solvent box is: -37.548698, 0.000000, 18.774349 Adding box at: x=4 y=2 z=2 Center of solvent box is: -37.548698, 0.000000, 0.000000 Adding box at: x=4 y=2 z=3 Center of solvent box is: -37.548698, 0.000000, -18.774349 Adding box at: x=4 y=2 z=4 Center of solvent box is: -37.548698, 0.000000, -37.548698 Adding box at: x=4 y=3 z=0 Center of solvent box is: -37.548698, -18.774349, 37.548698 Adding box at: x=4 y=3 z=1 Center of solvent box is: -37.548698, -18.774349, 18.774349 Adding box at: x=4 y=3 z=2 Center of solvent box is: -37.548698, -18.774349, 0.000000 Adding box at: x=4 y=3 z=3 Center of solvent box is: -37.548698, -18.774349, -18.774349 Adding box at: x=4 y=3 z=4 Center of solvent box is: -37.548698, -18.774349, -37.548698 Adding box at: x=4 y=4 z=0 Center of solvent box is: -37.548698, -37.548698, 37.548698 Adding box at: x=4 y=4 z=1 Center of solvent box is: -37.548698, -37.548698, 18.774349 Adding box at: x=4 y=4 z=2 Center of solvent box is: -37.548698, -37.548698, 0.000000 Adding box at: x=4 y=4 z=3 Center of solvent box is: -37.548698, -37.548698, -18.774349 Adding box at: x=4 y=4 z=4 Center of solvent box is: -37.548698, -37.548698, -37.548698 (using default radius 1.500000 for O2) (using default radius 1.500000 for O7) (using default radius 1.500000 for O9) (using default radius 1.500000 for C1) (using default radius 1.500000 for O1) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for O1) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O7) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for O1) (using default radius 1.500000 for N18) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) (using default radius 1.500000 for O02) (using default radius 1.500000 for O30) (using default radius 1.500000 for O04) (using default radius 1.500000 for O50) (using default radius 1.500000 for O60) (using default radius 1.500000 for O70) (using default radius 1.500000 for C8) (using default radius 1.500000 for O80) (using default radius 1.500000 for C9) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for O13) (using default radius 1.500000 for O14) (using default radius 1.500000 for N15) (using default radius 1.500000 for O15) (using default radius 1.500000 for O17) (using default radius 1.500000 for N22) (using default radius 1.500000 for O24) (using default radius 1.500000 for N25) (using default radius 1.500000 for O27) (using default radius 1.500000 for C3) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for C50) (using default radius 1.500000 for O50) (using default radius 1.500000 for O6) (using default radius 1.500000 for O70) (using default radius 1.500000 for C8) (using default radius 1.500000 for O8) (using default radius 1.500000 for C9) (using default radius 1.500000 for O09) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for O13) (using default radius 1.500000 for O14) (using default radius 1.500000 for N15) (using default radius 1.500000 for O15) (using default radius 1.500000 for O17) (using default radius 1.500000 for N22) (using default radius 1.500000 for O24) (using default radius 1.500000 for N25) (using default radius 1.500000 for O27) (using default radius 1.500000 for C3) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O50) (using default radius 1.500000 for O06) (using default radius 1.500000 for O70) (using default radius 1.500000 for O80) (using default radius 1.500000 for C9) (using default radius 1.500000 for O09) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for C13) (using default radius 1.500000 for O13) (using default radius 1.500000 for N14) (using default radius 1.500000 for O15) (using default radius 1.500000 for N17) (using default radius 1.500000 for N18) (using default radius 1.500000 for N19) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) (using default radius 1.500000 for N24) (using default radius 1.500000 for N25) (using default radius 1.500000 for N27) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for N14) (using default radius 1.500000 for O17) (using default radius 1.500000 for N18) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) (using default radius 1.500000 for C22) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O04) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for N14) (using default radius 1.500000 for O17) (using default radius 1.500000 for N18) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) (using default radius 1.500000 for C22) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for N14) (using default radius 1.500000 for O17) (using default radius 1.500000 for N18) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) (using default radius 1.500000 for C22) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O70) (using default radius 1.500000 for C8) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for O14) (using default radius 1.500000 for N15) (using default radius 1.500000 for O17) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for C8) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for O14) (using default radius 1.500000 for N15) (using default radius 1.500000 for O17) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for N14) (using default radius 1.500000 for N17) (using default radius 1.500000 for N18) (using default radius 1.500000 for N20) (using default radius 1.500000 for C21) (using default radius 1.500000 for O02) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for N14) (using default radius 1.500000 for O17) (using default radius 1.500000 for N18) (using default radius 1.500000 for C19) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) (using default radius 1.500000 for C22) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for C50) (using default radius 1.500000 for C60) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for N14) (using default radius 1.500000 for O17) (using default radius 1.500000 for N18) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C10) (using default radius 1.500000 for C11) (using default radius 1.500000 for N12) (using default radius 1.500000 for C13) (using default radius 1.500000 for N14) (using default radius 1.500000 for C15) (using default radius 1.500000 for C16) (using default radius 1.500000 for O17) (using default radius 1.500000 for N18) (using default radius 1.500000 for C1) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) (using default radius 1.500000 for C22) (using default radius 1.500000 for O20) (using default radius 1.500000 for O03) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for C8) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for C13) (using default radius 1.500000 for O14) (using default radius 1.500000 for N15) (using default radius 1.500000 for O17) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for C8) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for O14) (using default radius 1.500000 for N15) (using default radius 1.500000 for O17) (using default radius 1.500000 for C18) (using default radius 1.500000 for C19) (using default radius 1.500000 for C20) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N14) (using default radius 1.500000 for N17) (using default radius 1.500000 for N18) (using default radius 1.500000 for N2) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for C80) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for N14) (using default radius 1.500000 for O17) (using default radius 1.500000 for N18) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for N14) (using default radius 1.500000 for O17) (using default radius 1.500000 for N18) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) (using default radius 1.500000 for C22) (using default radius 1.500000 for O20) (using default radius 1.500000 for O30) (using default radius 1.500000 for O40) (using default radius 1.500000 for O70) (using default radius 1.500000 for O90) (using default radius 1.500000 for C1) (using default radius 1.500000 for N12) (using default radius 1.500000 for N14) (using default radius 1.500000 for O17) (using default radius 1.500000 for N18) (using default radius 1.500000 for N20) (using default radius 1.500000 for N21) Volume: 231181.864 A^3 (oct) Mass > 114701.524 amu, Density > 0.824 g/cc (type - hence mass - of one or more atoms could not be found) Added 5930 residues. > saveamberparm hy hy.prmtop hy.inpcrd Checking Unit. WARNING: There is a bond of 6.094562 angstroms between: ------- .R.A and .R.A

WARNING: There is a bond of 19.461656 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 15.958776 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 16.575401 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 3.587209 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 15.486345 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 16.268182 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 4.624823 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 17.703509 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 4.408738 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 16.386337 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 17.915145 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 19.259487 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 21.490866 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 19.518377 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 14.494187 angstroms between: ------- .R.A and .R.A

WARNING: There is a bond of 15.867021 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 16.270248 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 16.771046 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 17.203899 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 16.416266 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 20.941202 angstroms between: ------- .R.A and .R

.A

WARNING: There is a bond of 16.529642 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 15.973539 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 16.332799 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 15.932100 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 16.953351 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 16.478494 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 25.306614 angstroms between: ------- .R

.A and .R
.A

WARNING: There is a bond of 13.160980 angstroms between: ------- .R

.A and .R
.A WARNING: There is a bond of 11.912845 angstroms between: ------- .R
.A and .R
.A WARNING: There is a bond of 14.230100 angstroms between: ------- .R
.A and .R
.A WARNING: There is a bond of 22.828365 angstroms between: ------- .R
.A

and .R

.A WARNING: There is a bond of 23.259399 angstroms between: ------- .R
.A

and .R

.A WARNING: There is a bond of 21.972046 angstroms between: ------- .R
.A

and .R

.A WARNING: There is a bond of 25.111435 angstroms between: ------- .R
.A and .R.A

WARNING: There is a bond of 20.140601 angstroms between: ------- .R

.A and .R
.A WARNING: There is a bond of 19.274295 angstroms between: ------- .R
.A and .R
.A WARNING: There is a bond of 21.431271 angstroms between: ------- .R
.A and .R
.A WARNING: There is a bond of 27.362033 angstroms between: ------- .R
.A

and .R

.A WARNING: There is a bond of 27.588089 angstroms between: ------- .R
.A

and .R

.A WARNING: There is a bond of 26.426533 angstroms between: ------- .R
.A

and .R

.A WARNING: There is a bond of 16.296358 angstroms between: ------- .R.A and .R.A

WARNING: There is a bond of 12.894642 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 11.428367 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 24.948750 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 23.577320 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 23.008388 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 14.443712 angstroms between: ------- .R.A and .R.A

WARNING: There is a bond of 14.159649 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 16.267164 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 16.342119 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 14.240980 angstroms between: ------- .R.A and .R.A

WARNING: There is a bond of 15.276562 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 16.293564 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 16.739138 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 14.965226 angstroms between: ------- .R.A and .R

.A

WARNING: There is a bond of 15.856149 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 16.183469 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 16.671351 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 15.123591 angstroms between: ------- .R

.A and .R
.A

WARNING: There is a bond of 16.030378 angstroms between: ------- .R

.A and .R
.A WARNING: There is a bond of 14.588531 angstroms between: ------- .R
.A and .R
.A WARNING: There is a bond of 16.216338 angstroms between: ------- .R
.A and .R
.A WARNING: There is a bond of 16.458461 angstroms between: ------- .R
.A

and .R

.A WARNING: There is a bond of 16.865879 angstroms between: ------- .R
.A

and .R

.A WARNING: There is a bond of 14.959403 angstroms between: ------- .R
.A

and .R

.A WARNING: There is a bond of 16.162507 angstroms between: ------- .R
.A and .R.A

WARNING: There is a bond of 13.903023 angstroms between: ------- .R

.A and .R
.A WARNING: There is a bond of 13.576027 angstroms between: ------- .R
.A and .R
.A WARNING: There is a bond of 15.605199 angstroms between: ------- .R
.A and .R
.A WARNING: There is a bond of 16.109882 angstroms between: ------- .R
.A

and .R

.A WARNING: There is a bond of 17.448696 angstroms between: ------- .R
.A

and .R

.A WARNING: There is a bond of 15.568614 angstroms between: ------- .R
.A

and .R

.A WARNING: There is a bond of 16.184177 angstroms between: ------- .R.A and .R.A

WARNING: There is a bond of 17.074953 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 16.906260 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 14.836322 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 15.030631 angstroms between: ------- .R.A and .R.A

WARNING: There is a bond of 15.365174 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 16.995530 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 17.720596 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 15.037783 angstroms between: ------- .R.A and .R.A

WARNING: There is a bond of 17.261732 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 16.865931 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 16.135554 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 16.799267 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 16.857896 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 17.480586 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 15.385080 angstroms between: ------- .R.A and .R

.A

WARNING: There is a bond of 17.339740 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 17.149964 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 17.113337 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 16.634849 angstroms between: ------- .R

.A and .R
.A

WARNING: There is a bond of 18.339885 angstroms between: ------- .R

.A and .R
.A WARNING: There is a bond of 16.293748 angstroms between: ------- .R
.A and .R
.A WARNING: There is a bond of 17.884357 angstroms between: ------- .R
.A and .R
.A WARNING: There is a bond of 17.608290 angstroms between: ------- .R
.A

and .R

.A WARNING: There is a bond of 17.482990 angstroms between: ------- .R
.A

and .R

.A WARNING: There is a bond of 16.664700 angstroms between: ------- .R
.A

and .R

.A WARNING: There is a bond of 18.481857 angstroms between: ------- .R
.A and .R.A

WARNING: There is a bond of 18.491403 angstroms between: ------- .R

.A

and .R

.A WARNING: There is a bond of 18.216288 angstroms between: ------- .R
.A

and .R

.A WARNING: There is a bond of 16.575407 angstroms between: ------- .R
.A

and .R

.A WARNING: There is a bond of 17.598141 angstroms between: ------- .R.A and .R.A

WARNING: There is a bond of 16.067342 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 17.362822 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 17.536487 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 18.270594 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 16.205716 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 15.621381 angstroms between: ------- .R.A and .R.A

WARNING: There is a bond of 16.681507 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 16.789909 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 16.087585 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 16.075391 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 18.540989 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 18.017970 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 15.479389 angstroms between: ------- .R.A and .R.A

WARNING: There is a bond of 17.560350 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 18.026750 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 17.350744 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 15.844913 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 16.192487 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 15.753849 angstroms between: ------- .R.A and .R.A WARNING: There is a bond of 17.096956 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 17.912369 angstroms between: ------- .R.A

and .R.A WARNING: There is a bond of 17.476434 angstroms between: ------- .R.A

and .R.A FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R

.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R
.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. FATAL: Atom .R.A does not have a type. Failed to generate parameters Parameter file was not saved. > quit Quit