log started: Tue Feb 21 12:53:43 2017 Log file: ./leap.log > # > # ----- leaprc for loading the ff99SB (Hornak & Simmerling) force field > # ----- this file is updated for PDB format 3 > # > # 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" } > { "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" "Ca" "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: /opt/chemsoft/amber14/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: 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: /opt/chemsoft/amber14/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: /opt/chemsoft/amber14/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: /opt/chemsoft/amber14/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: /opt/chemsoft/amber14/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: /opt/chemsoft/amber14/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: /opt/chemsoft/amber14/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: /opt/chemsoft/amber14/dat/leap/lib/solvents.lib Loading: CHCL3BOX Loading: DC4 Loading: MEOHBOX Loading: NMABOX Loading: OPC Loading: OPCBOX 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: TIP5PBOX 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" "RG5" } { 1 "G" "RG3" } { "G" "RG" } { "GN" "RGN" } > { 0 "A" "RA5" } { 1 "A" "RA3" } { "A" "RA" } { "AN" "RAN" } > { 0 "C" "RC5" } { 1 "C" "RC3" } { "C" "RC" } { "CN" "RCN" } > { 0 "U" "RU5" } { 1 "U" "RU3" } { "U" "RU" } { "UN" "RUN" } > { 0 "DG" "DG5" } { 1 "DG" "DG3" } > { 0 "DA" "DA5" } { 1 "DA" "DA3" } > { 0 "DC" "DC5" } { 1 "DC" "DC3" } > { 0 "DT" "DT5" } { 1 "DT" "DT3" } > > } > > addPdbAtomMap { > { "O5*" "O5'" } > { "C5*" "C5'" } > { "C4*" "C4'" } > { "O4*" "O4'" } > { "C3*" "C3'" } > { "O3*" "O3'" } > { "C2*" "C2'" } > { "C1*" "C1'" } > { "C5M" "C7" } > { "O2*" "O2'" } > { "H1*" "H1'" } > { "H2*1" "H2'1" } > { "H2*2" "H2'2" } > { "H2'" "H2'1" } > { "H2''" "H2'2" } > { "H3*" "H3'" } > { "H4*" "H4'" } > { "H5*1" "H5'1" } > { "H5*2" "H5'2" } > { "H5'" "H5'1" } > { "H5''" "H5'2" } > { "HO2'" "HO'2" } > { "HO5'" "H5T" } > { "HO3'" "H3T" } > { "O1'" "O4'" } > { "OA" "O1P" } > { "OB" "O2P" } > { "OP1" "O1P" } > { "OP2" "O2P" } > } > > > # > # assumed that most often proteins use HIE > # > NHIS = NHIE > HIS = HIE > CHIS = CHIE > source leaprc.gaff ----- Source: /opt/chemsoft/amber14/dat/leap/cmd/leaprc.gaff ----- Source of /opt/chemsoft/amber14/dat/leap/cmd/leaprc.gaff done >> logFile leap.log log started: Tue Feb 21 12:53:53 2017 Log file: ./leap.log >> # >> # ----- leaprc for loading the general Amber Force field. >> # This file is mostly for use with Antechamber >> # >> # load atom type hybridizations >> # >> addAtomTypes { >> { "h1" "H" "sp3" } >> { "h2" "H" "sp3" } >> { "h3" "H" "sp3" } >> { "h4" "H" "sp3" } >> { "h5" "H" "sp3" } >> { "ha" "H" "sp3" } >> { "hc" "H" "sp3" } >> { "hn" "H" "sp3" } >> { "ho" "H" "sp3" } >> { "hp" "H" "sp3" } >> { "hs" "H" "sp3" } >> { "hw" "H" "sp3" } >> { "hx" "H" "sp3" } >> { "o" "O" "sp2" } >> { "o2" "O" "sp2" } >> { "oh" "O" "sp3" } >> { "os" "O" "sp3" } >> { "ow" "O" "sp3" } >> { "c" "C" "sp2" } >> { "c1" "C" "sp2" } >> { "c2" "C" "sp2" } >> { "c3" "C" "sp3" } >> { "ca" "C" "sp2" } >> { "cc" "C" "sp2" } >> { "cd" "C" "sp2" } >> { "ce" "C" "sp2" } >> { "cf" "C" "sp2" } >> { "cg" "C" "sp2" } >> { "ch" "C" "sp2" } >> { "cp" "C" "sp2" } >> { "cq" "C" "sp2" } >> { "cu" "C" "sp2" } >> { "cv" "C" "sp2" } >> { "cx" "C" "sp2" } >> { "cy" "C" "sp2" } >> { "cz" "C" "sp2" } >> { "n" "N" "sp2" } >> { "n1" "N" "sp2" } >> { "n2" "N" "sp2" } >> { "n3" "N" "sp3" } >> { "n4" "N" "sp3" } >> { "na" "N" "sp2" } >> { "nb" "N" "sp2" } >> { "nc" "N" "sp2" } >> { "nd" "N" "sp2" } >> { "ne" "N" "sp2" } >> { "nf" "N" "sp2" } >> { "nh" "N" "sp2" } >> { "no" "N" "sp2" } >> { "s" "S" "sp2" } >> { "s2" "S" "sp2" } >> { "s3" "S" "sp3" } >> { "s4" "S" "sp3" } >> { "s6" "S" "sp3" } >> { "sh" "S" "sp3" } >> { "ss" "S" "sp3" } >> { "sx" "S" "sp3" } >> { "sy" "S" "sp3" } >> { "p2" "P" "sp2" } >> { "p3" "P" "sp3" } >> { "p4" "P" "sp3" } >> { "p5" "P" "sp3" } >> { "pb" "P" "sp3" } >> { "pc" "P" "sp3" } >> { "pd" "P" "sp3" } >> { "pe" "P" "sp3" } >> { "pf" "P" "sp3" } >> { "px" "P" "sp3" } >> { "py" "P" "sp3" } >> { "f" "F" "sp3" } >> { "cl" "Cl" "sp3" } >> { "br" "Br" "sp3" } >> { "i" "I" "sp3" } >> } >> # >> # Load the general force field parameter set. >> # >> gaff = loadamberparams gaff.dat Loading parameters: /opt/chemsoft/amber14/dat/leap/parm/gaff.dat Reading title: AMBER General Force Field for organic molecules (Version 1.7, Nov 2013) > > source leaprc.ff14SB ----- Source: /opt/chemsoft/amber14/dat/leap/cmd/leaprc.ff14SB ----- Source of /opt/chemsoft/amber14/dat/leap/cmd/leaprc.ff14SB done >> logFile leap.log log started: Tue Feb 21 12:54:09 2017 Log file: ./leap.log >> # >> # ----- leaprc for loading the ff14SB force field >> # ----- NOTE: this is designed for PDB format 3! >> # Uses frcmod.ff14SB for proteins; ff99bsc0 for DNA; ff99bsc0_chiOL3 for RNA >> # >> # 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" } >> { "HZ" "H" "sp3" } >> { "OH" "O" "sp3" } >> { "OS" "O" "sp3" } >> { "O" "O" "sp2" } >> { "O2" "O" "sp2" } >> { "OP" "O" "sp2" } >> { "OW" "O" "sp3" } >> { "CT" "C" "sp3" } >> { "CX" "C" "sp3" } >> { "C8" "C" "sp3" } >> { "2C" "C" "sp3" } >> { "3C" "C" "sp3" } >> { "CH" "C" "sp3" } >> { "CS" "C" "sp2" } >> { "C" "C" "sp2" } >> { "CO" "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" } >> { "C5" "C" "sp2" } >> { "C4" "C" "sp2" } >> { "CP" "C" "sp2" } >> { "CI" "C" "sp3" } >> { "CJ" "C" "sp2" } >> { "CW" "C" "sp2" } >> { "CV" "C" "sp2" } >> { "CR" "C" "sp2" } >> { "CA" "C" "sp2" } >> { "CY" "C" "sp2" } >> { "C0" "Ca" "sp3" } >> { "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" } >> { "NY" "N" "sp2" } >> { "N3" "N" "sp3" } >> { "S" "S" "sp3" } >> { "SH" "S" "sp3" } >> { "P" "P" "sp3" } >> { "LP" "" "sp3" } >> { "EP" "" "sp3" } >> { "F" "F" "sp3" } >> { "Cl" "Cl" "sp3" } >> { "Br" "Br" "sp3" } >> { "I" "I" "sp3" } >> { "F-" "F" "sp3" } >> { "Cl-" "Cl" "sp3" } >> { "Br-" "Br" "sp3" } >> { "I-" "I" "sp3" } >> { "Li+" "Li" "sp3" } >> { "Na+" "Na" "sp3" } >> { "K+" "K" "sp3" } >> { "Rb+" "Rb" "sp3" } >> { "Cs+" "Cs" "sp3" } >> { "Mg+" "Mg" "sp3" } >> # glycam >> { "OG" "O" "sp3" } >> { "OL" "O" "sp3" } >> { "AC" "C" "sp3" } >> { "EC" "C" "sp3" } >> } >> # >> # Load the main parameter set. >> # >> parm10 = loadamberparams parm10.dat Loading parameters: /opt/chemsoft/amber14/dat/leap/parm/parm10.dat Reading title: PARM99 + frcmod.ff99SB + frcmod.parmbsc0 + OL3 for RNA (UNKNOWN ATOM TYPE: Zn) (UNKNOWN ATOM TYPE: EP) >> frcmod14SB = loadamberparams frcmod.ff14SB Loading parameters: /opt/chemsoft/amber14/dat/leap/parm/frcmod.ff14SB Reading force field modification type file (frcmod) Reading title: ff14SB protein backbone and sidechain parameters >> # >> # Load main chain and terminating amino acid libraries, nucleic acids >> # >> loadOff amino12.lib Loading library: /opt/chemsoft/amber14/dat/leap/lib/amino12.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: HYP 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 aminoct12.lib Loading library: /opt/chemsoft/amber14/dat/leap/lib/aminoct12.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: CHYP 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 aminont12.lib Loading library: /opt/chemsoft/amber14/dat/leap/lib/aminont12.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 nucleic12.lib Loading library: /opt/chemsoft/amber14/dat/leap/lib/nucleic12.lib Loading: A Loading: A3 Loading: A5 Loading: AN Loading: C Loading: C3 Loading: C5 Loading: CN 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: G Loading: G3 Loading: G5 Loading: GN Loading: OHE Loading: U Loading: U3 Loading: U5 Loading: UN >> # >> # Load water and ions >> # >> loadOff atomic_ions.lib Loading library: /opt/chemsoft/amber14/dat/leap/lib/atomic_ions.lib Loading: AG Loading: AL Loading: Ag Loading: BA Loading: BR Loading: Be Loading: CA Loading: CD Loading: CE Loading: CL Loading: CO Loading: CR Loading: CS Loading: CU Loading: CU1 Loading: Ce Loading: Cl- Loading: Cr Loading: Dy Loading: EU Loading: EU3 Loading: Er Loading: F Loading: FE Loading: FE2 Loading: GD3 Loading: H3O+ Loading: HE+ Loading: HG Loading: HZ+ Loading: Hf Loading: IN Loading: IOD Loading: K Loading: K+ Loading: LA Loading: LI Loading: LU Loading: MG Loading: MN Loading: NA Loading: NH4 Loading: NI Loading: Na+ Loading: Nd Loading: PB Loading: PD Loading: PR Loading: PT Loading: Pu Loading: RB Loading: Ra Loading: SM Loading: SR Loading: Sm Loading: Sn Loading: TB Loading: TL Loading: Th Loading: Tl Loading: Tm Loading: U4+ Loading: V2+ Loading: Y Loading: YB2 Loading: ZN Loading: Zr >> loadOff solvents.lib Loading library: /opt/chemsoft/amber14/dat/leap/lib/solvents.lib Loading: CHCL3BOX Loading: DC4 Loading: MEOHBOX Loading: NMABOX Loading: OPC Loading: OPCBOX 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: TIP5PBOX Loading: TP3 Loading: TP4 Loading: TP5 Loading: TPF >> HOH = TP3 >> WAT = TP3 >> >> # >> # Define the PDB name map for the amino acids and nucleic acids >> # >> addPdbResMap { >> { 0 "HYP" "NHYP" } { 1 "HYP" "CHYP" } >> { 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 "G" "G5" } { 1 "G" "G3" } >> { 0 "A" "A5" } { 1 "A" "A3" } >> { 0 "C" "C5" } { 1 "C" "C3" } >> { 0 "U" "U5" } { 1 "U" "U3" } >> { 0 "DG" "DG5" } { 1 "DG" "DG3" } >> { 0 "DA" "DA5" } { 1 "DA" "DA3" } >> { 0 "DC" "DC5" } { 1 "DC" "DC3" } >> { 0 "DT" "DT5" } { 1 "DT" "DT3" } >> # some old Amber residue names for RNA: >> { 0 "RA5" "A5" } { 1 "RA3" "A3"} {"RA" "A" } >> { 0 "RC5" "C5" } { 1 "RC3" "C3"} {"RC" "C" } >> { 0 "RG5" "G5" } { 1 "RG3" "G3"} {"RG" "G" } >> { 0 "RU5" "U5" } { 1 "RU3" "U3"} {"RU" "U" } >> # some really old Amber residue names, assuming DNA: >> { 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" } >> # uncomment out the following if you have this old style RNA files: >> # { 0 "GUA" "G5" } { 1 "GUA" "G3" } { "GUA" "G" } >> # { 0 "ADE" "A5" } { 1 "ADE" "A3" } { "ADE" "A" } >> # { 0 "CYT" "C5" } { 1 "CYT" "C3" } { "CYT" "C" } >> # { 0 "URA" "R5" } { 1 "URA" "R3" } { "URA" "R" } >> >> } Substituting map 0ALA -> NALA for 0ALA -> NALA Substituting map 1ALA -> CALA for 1ALA -> CALA Substituting map 0ARG -> NARG for 0ARG -> NARG Substituting map 1ARG -> CARG for 1ARG -> CARG Substituting map 0ASN -> NASN for 0ASN -> NASN Substituting map 1ASN -> CASN for 1ASN -> CASN Substituting map 0ASP -> NASP for 0ASP -> NASP Substituting map 1ASP -> CASP for 1ASP -> CASP Substituting map 0CYS -> NCYS for 0CYS -> NCYS Substituting map 1CYS -> CCYS for 1CYS -> CCYS Substituting map 0CYX -> NCYX for 0CYX -> NCYX Substituting map 1CYX -> CCYX for 1CYX -> CCYX Substituting map 0GLN -> NGLN for 0GLN -> NGLN Substituting map 1GLN -> CGLN for 1GLN -> CGLN Substituting map 0GLU -> NGLU for 0GLU -> NGLU Substituting map 1GLU -> CGLU for 1GLU -> CGLU Substituting map 0GLY -> NGLY for 0GLY -> NGLY Substituting map 1GLY -> CGLY for 1GLY -> CGLY Substituting map 0HID -> NHID for 0HID -> NHID Substituting map 1HID -> CHID for 1HID -> CHID Substituting map 0HIE -> NHIE for 0HIE -> NHIE Substituting map 1HIE -> CHIE for 1HIE -> CHIE Substituting map 0HIP -> NHIP for 0HIP -> NHIP Substituting map 1HIP -> CHIP for 1HIP -> CHIP Substituting map 0ILE -> NILE for 0ILE -> NILE Substituting map 1ILE -> CILE for 1ILE -> CILE Substituting map 0LEU -> NLEU for 0LEU -> NLEU Substituting map 1LEU -> CLEU for 1LEU -> CLEU Substituting map 0LYS -> NLYS for 0LYS -> NLYS Substituting map 1LYS -> CLYS for 1LYS -> CLYS Substituting map 0MET -> NMET for 0MET -> NMET Substituting map 1MET -> CMET for 1MET -> CMET Substituting map 0PHE -> NPHE for 0PHE -> NPHE Substituting map 1PHE -> CPHE for 1PHE -> CPHE Substituting map 0PRO -> NPRO for 0PRO -> NPRO Substituting map 1PRO -> CPRO for 1PRO -> CPRO Substituting map 0SER -> NSER for 0SER -> NSER Substituting map 1SER -> CSER for 1SER -> CSER Substituting map 0THR -> NTHR for 0THR -> NTHR Substituting map 1THR -> CTHR for 1THR -> CTHR Substituting map 0TRP -> NTRP for 0TRP -> NTRP Substituting map 1TRP -> CTRP for 1TRP -> CTRP Substituting map 0TYR -> NTYR for 0TYR -> NTYR Substituting map 1TYR -> CTYR for 1TYR -> CTYR Substituting map 0VAL -> NVAL for 0VAL -> NVAL Substituting map 1VAL -> CVAL for 1VAL -> CVAL Substituting map 0HIS -> NHIS for 0HIS -> NHIS Substituting map 1HIS -> CHIS for 1HIS -> CHIS Substituting map 0G -> G5 for 0G -> RG5 Substituting map 1G -> G3 for 1G -> RG3 Substituting map 0A -> A5 for 0A -> RA5 Substituting map 1A -> A3 for 1A -> RA3 Substituting map 0C -> C5 for 0C -> RC5 Substituting map 1C -> C3 for 1C -> RC3 Substituting map 0U -> U5 for 0U -> RU5 Substituting map 1U -> U3 for 1U -> RU3 Substituting map 0DG -> DG5 for 0DG -> DG5 Substituting map 1DG -> DG3 for 1DG -> DG3 Substituting map 0DA -> DA5 for 0DA -> DA5 Substituting map 1DA -> DA3 for 1DA -> DA3 Substituting map 0DC -> DC5 for 0DC -> DC5 Substituting map 1DC -> DC3 for 1DC -> DC3 Substituting map 0DT -> DT5 for 0DT -> DT5 Substituting map 1DT -> DT3 for 1DT -> DT3 Substituting map 0GUA -> DG5 for 0GUA -> DG5 Substituting map 1GUA -> DG3 for 1GUA -> DG3 Substituting map GUA -> DG for GUA -> DG Substituting map 0ADE -> DA5 for 0ADE -> DA5 Substituting map 1ADE -> DA3 for 1ADE -> DA3 Substituting map ADE -> DA for ADE -> DA Substituting map 0CYT -> DC5 for 0CYT -> DC5 Substituting map 1CYT -> DC3 for 1CYT -> DC3 Substituting map CYT -> DC for CYT -> DC Substituting map 0THY -> DT5 for 0THY -> DT5 Substituting map 1THY -> DT3 for 1THY -> DT3 Substituting map THY -> DT for THY -> DT >> >> # try to be good about reading in really old atom names as well: >> addPdbAtomMap { >> { "O5*" "O5'" } >> { "C5*" "C5'" } >> { "C4*" "C4'" } >> { "O4*" "O4'" } >> { "C3*" "C3'" } >> { "O3*" "O3'" } >> { "C2*" "C2'" } >> { "O2*" "O2'" } >> { "C1*" "C1'" } >> { "C5M" "C7" } >> { "H1*" "H1'" } >> { "H2*1" "H2'" } >> { "H2*2" "H2''" } >> { "H2'1" "H2'" } >> { "H2'2" "H2''" } >> { "H3*" "H3'" } >> { "H4*" "H4'" } >> { "H5*1" "H5'" } >> { "H5*2" "H5''" } >> { "H5'1" "H5'" } >> { "H5'2" "H5''" } >> { "HO'2" "HO2'" } >> { "H5T" "HO5'" } >> { "H3T" "HO3'" } >> { "O1'" "O4'" } >> { "OA" "OP1" } >> { "OB" "OP2" } >> { "O1P" "OP1" } >> { "O2P" "OP2" } >> } Substituting map O5* -> O5' for O5* -> O5' Substituting map C5* -> C5' for C5* -> C5' Substituting map C4* -> C4' for C4* -> C4' Substituting map O4* -> O4' for O4* -> O4' Substituting map C3* -> C3' for C3* -> C3' Substituting map O3* -> O3' for O3* -> O3' Substituting map C2* -> C2' for C2* -> C2' Substituting map O2* -> O2' for O2* -> O2' Substituting map C1* -> C1' for C1* -> C1' Substituting map C5M -> C7 for C5M -> C7 Substituting map H1* -> H1' for H1* -> H1' Substituting map H2*1 -> H2' for H2*1 -> H2'1 Substituting map H2*2 -> H2'' for H2*2 -> H2'2 Substituting map H3* -> H3' for H3* -> H3' Substituting map H4* -> H4' for H4* -> H4' Substituting map H5*1 -> H5' for H5*1 -> H5'1 Substituting map H5*2 -> H5'' for H5*2 -> H5'2 Substituting map O1' -> O4' for O1' -> O4' Substituting map OA -> OP1 for OA -> O1P Substituting map OB -> OP2 for OB -> O2P >> >> # >> # assume that most often proteins use HIE >> # >> NHIS = NHIE >> HIS = HIE >> CHIS = CHIE > > loadoff atomic_ions.lib Loading library: /opt/chemsoft/amber14/dat/leap/lib/atomic_ions.lib Loading: AG Loading: AL Loading: Ag Loading: BA Loading: BR Loading: Be Loading: CA Loading: CD Loading: CE Loading: CL Loading: CO Loading: CR Loading: CS Loading: CU Loading: CU1 Loading: Ce Loading: Cl- Loading: Cr Loading: Dy Loading: EU Loading: EU3 Loading: Er Loading: F Loading: FE Loading: FE2 Loading: GD3 Loading: H3O+ Loading: HE+ Loading: HG Loading: HZ+ Loading: Hf Loading: IN Loading: IOD Loading: K Loading: K+ Loading: LA Loading: LI Loading: LU Loading: MG Loading: MN Loading: NA Loading: NH4 Loading: NI Loading: Na+ Loading: Nd Loading: PB Loading: PD Loading: PR Loading: PT Loading: Pu Loading: RB Loading: Ra Loading: SM Loading: SR Loading: Sm Loading: Sn Loading: TB Loading: TL Loading: Th Loading: Tl Loading: Tm Loading: U4+ Loading: V2+ Loading: Y Loading: YB2 Loading: ZN Loading: Zr > loadamberparams frcmod.ionsjc_tip3p Loading parameters: /opt/chemsoft/amber14/dat/leap/parm/frcmod.ionsjc_tip3p Reading force field modification type file (frcmod) Reading title: Monovalent ion parameters for Ewald and TIP3P water from Joung & Cheatham JPCB (2008) > loadamberparams hemall.frcmod Loading parameters: ./hemall.frcmod Reading force field modification type file (frcmod) Reading title: Remark goes here Unknown keyword: in parameter file. Perhaps a format error? Unknown keyword: in parameter file. Perhaps a format error? Unknown keyword: in parameter file. Perhaps a format error? > loadamberparams heme_new.frcmod Loading parameters: ./heme_new.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here > loadamberparams ACD.frcmod Loading parameters: ./ACD.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here > loadamberparams AAN14.frcmod Loading parameters: ./AAN14.frcmod Reading force field modification type file (frcmod) Reading title: remark goes here > loadamberprep AAN14.prepin Loading Prep file: ./AAN14.prepin Loaded UNIT: AAN > loadamberprep ACD.prepin Loading Prep file: ./ACD.prepin Loaded UNIT: ACD > loadamberprep heme_all.prepin Loading Prep file: ./heme_all.prepin Loaded UNIT: HEM > p=loadpdb cox2_aanpoxb.pdb Loading PDB file: ./cox2_aanpoxb.pdb Enter zPdbReadScan from call depth 0. Exit zPdbReadScan from call depth 0. Matching PDB residue names to LEaP variables. Mapped residue HIE, term: Terminal/beginning, seq. number: 0 to: NHIE. (Residue 1: HIE, Nonterminal, was not found in name map.) (Residue 2: PRO, Nonterminal, was not found in name map.) (Residue 3: CYX, Nonterminal, was not found in name map.) (Residue 4: CYX, Nonterminal, was not found in name map.) (Residue 5: SER, Nonterminal, was not found in name map.) (Residue 6: ASN, Nonterminal, was not found in name map.) (Residue 7: PRO, Nonterminal, was not found in name map.) (Residue 8: CYX, Nonterminal, was not found in name map.) (Residue 9: GLN, Nonterminal, was not found in name map.) (Residue 10: ASN, Nonterminal, was not found in name map.) (Residue 11: ARG, Nonterminal, was not found in name map.) (Residue 12: GLY, Nonterminal, was not found in name map.) (Residue 13: GLU, Nonterminal, was not found in name map.) (Residue 14: CYX, Nonterminal, was not found in name map.) (Residue 15: MET, Nonterminal, was not found in name map.) (Residue 16: SER, Nonterminal, was not found in name map.) (Residue 17: THR, Nonterminal, was not found in name map.) (Residue 18: GLY, Nonterminal, was not found in name map.) (Residue 19: PHE, Nonterminal, was not found in name map.) (Residue 20: ASP, Nonterminal, was not found in name map.) (Residue 21: GLN, Nonterminal, was not found in name map.) (Residue 22: TYR, Nonterminal, was not found in name map.) (Residue 23: LYS, Nonterminal, was not found in name map.) (Residue 24: CYX, Nonterminal, was not found in name map.) (Residue 25: ASP, Nonterminal, was not found in name map.) (Residue 26: CYX, Nonterminal, was not found in name map.) (Residue 27: THR, Nonterminal, was not found in name map.) (Residue 28: ARG, Nonterminal, was not found in name map.) (Residue 29: THR, Nonterminal, was not found in name map.) (Residue 30: GLY, Nonterminal, was not found in name map.) (Residue 31: PHE, Nonterminal, was not found in name map.) (Residue 32: TYR, Nonterminal, was not found in name map.) (Residue 33: GLY, Nonterminal, was not found in name map.) (Residue 34: GLU, Nonterminal, was not found in name map.) (Residue 35: ASN, Nonterminal, was not found in name map.) (Residue 36: CYX, Nonterminal, was not found in name map.) (Residue 37: THR, Nonterminal, was not found in name map.) (Residue 38: THR, Nonterminal, was not found in name map.) (Residue 39: PRO, Nonterminal, was not found in name map.) (Residue 40: GLU, Nonterminal, was not found in name map.) (Residue 41: PHE, Nonterminal, was not found in name map.) (Residue 42: LEU, Nonterminal, was not found in name map.) (Residue 43: THR, Nonterminal, was not found in name map.) (Residue 44: ARG, Nonterminal, was not found in name map.) (Residue 45: ILE, Nonterminal, was not found in name map.) (Residue 46: LYS, Nonterminal, was not found in name map.) (Residue 47: LEU, Nonterminal, was not found in name map.) (Residue 48: LEU, Nonterminal, was not found in name map.) (Residue 49: LEU, Nonterminal, was not found in name map.) (Residue 50: LYS, Nonterminal, was not found in name map.) (Residue 51: PRO, Nonterminal, was not found in name map.) (Residue 52: THR, Nonterminal, was not found in name map.) (Residue 53: PRO, Nonterminal, was not found in name map.) (Residue 54: ASN, Nonterminal, was not found in name map.) (Residue 55: THR, Nonterminal, was not found in name map.) (Residue 56: VAL, Nonterminal, was not found in name map.) (Residue 57: HIE, Nonterminal, was not found in name map.) (Residue 58: TYR, Nonterminal, was not found in name map.) (Residue 59: ILE, Nonterminal, was not found in name map.) (Residue 60: LEU, Nonterminal, was not found in name map.) (Residue 61: THR, Nonterminal, was not found in name map.) (Residue 62: HIE, Nonterminal, was not found in name map.) (Residue 63: PHE, Nonterminal, was not found in name map.) (Residue 64: LYS, Nonterminal, was not found in name map.) (Residue 65: GLY, Nonterminal, was not found in name map.) (Residue 66: VAL, Nonterminal, was not found in name map.) (Residue 67: TRP, Nonterminal, was not found in name map.) (Residue 68: ASN, Nonterminal, was not found in name map.) (Residue 69: ILE, Nonterminal, was not found in name map.) (Residue 70: VAL, Nonterminal, was not found in name map.) (Residue 71: ASN, Nonterminal, was not found in name map.) (Residue 72: ASN, Nonterminal, was not found in name map.) (Residue 73: ILE, Nonterminal, was not found in name map.) (Residue 74: PRO, Nonterminal, was not found in name map.) (Residue 75: PHE, Nonterminal, was not found in name map.) (Residue 76: LEU, Nonterminal, was not found in name map.) (Residue 77: ARG, Nonterminal, was not found in name map.) (Residue 78: SER, Nonterminal, was not found in name map.) (Residue 79: LEU, Nonterminal, was not found in name map.) (Residue 80: ILE, Nonterminal, was not found in name map.) (Residue 81: MET, Nonterminal, was not found in name map.) (Residue 82: LYS, Nonterminal, was not found in name map.) (Residue 83: TYR, Nonterminal, was not found in name map.) (Residue 84: VAL, Nonterminal, was not found in name map.) (Residue 85: LEU, Nonterminal, was not found in name map.) (Residue 86: THR, Nonterminal, was not found in name map.) (Residue 87: SER, Nonterminal, was not found in name map.) (Residue 88: ARG, Nonterminal, was not found in name map.) (Residue 89: SER, Nonterminal, was not found in name map.) (Residue 90: TYR, Nonterminal, was not found in name map.) (Residue 91: LEU, Nonterminal, was not found in name map.) (Residue 92: ILE, Nonterminal, was not found in name map.) (Residue 93: ASP, Nonterminal, was not found in name map.) (Residue 94: SER, Nonterminal, was not found in name map.) (Residue 95: PRO, Nonterminal, was not found in name map.) (Residue 96: PRO, Nonterminal, was not found in name map.) (Residue 97: THR, Nonterminal, was not found in name map.) (Residue 98: TYR, Nonterminal, was not found in name map.) (Residue 99: ASN, Nonterminal, was not found in name map.) (Residue 100: VAL, Nonterminal, was not found in name map.) (Residue 101: HIE, Nonterminal, was not found in name map.) (Residue 102: TYR, Nonterminal, was not found in name map.) (Residue 103: GLY, Nonterminal, was not found in name map.) (Residue 104: TYR, Nonterminal, was not found in name map.) (Residue 105: LYS, Nonterminal, was not found in name map.) (Residue 106: SER, Nonterminal, was not found in name map.) (Residue 107: TRP, Nonterminal, was not found in name map.) (Residue 108: GLU, Nonterminal, was not found in name map.) (Residue 109: ALA, Nonterminal, was not found in name map.) (Residue 110: PHE, Nonterminal, was not found in name map.) (Residue 111: SER, Nonterminal, was not found in name map.) (Residue 112: ASN, Nonterminal, was not found in name map.) (Residue 113: LEU, Nonterminal, was not found in name map.) (Residue 114: SER, Nonterminal, was not found in name map.) (Residue 115: TYR, Nonterminal, was not found in name map.) (Residue 116: TYR, Nonterminal, was not found in name map.) (Residue 117: THR, Nonterminal, was not found in name map.) (Residue 118: ARG, Nonterminal, was not found in name map.) (Residue 119: ALA, Nonterminal, was not found in name map.) (Residue 120: LEU, Nonterminal, was not found in name map.) (Residue 121: PRO, Nonterminal, was not found in name map.) (Residue 122: PRO, Nonterminal, was not found in name map.) (Residue 123: VAL, Nonterminal, was not found in name map.) (Residue 124: ALA, Nonterminal, was not found in name map.) (Residue 125: ASP, Nonterminal, was not found in name map.) (Residue 126: ASP, Nonterminal, was not found in name map.) (Residue 127: CYX, Nonterminal, was not found in name map.) (Residue 128: PRO, Nonterminal, was not found in name map.) (Residue 129: THR, Nonterminal, was not found in name map.) (Residue 130: PRO, Nonterminal, was not found in name map.) (Residue 131: MET, Nonterminal, was not found in name map.) (Residue 132: GLY, Nonterminal, was not found in name map.) (Residue 133: VAL, Nonterminal, was not found in name map.) (Residue 134: LYS, Nonterminal, was not found in name map.) (Residue 135: GLY, Nonterminal, was not found in name map.) (Residue 136: ASN, Nonterminal, was not found in name map.) (Residue 137: LYS, Nonterminal, was not found in name map.) (Residue 138: GLU, Nonterminal, was not found in name map.) (Residue 139: LEU, Nonterminal, was not found in name map.) (Residue 140: PRO, Nonterminal, was not found in name map.) (Residue 141: ASP, Nonterminal, was not found in name map.) (Residue 142: SER, Nonterminal, was not found in name map.) (Residue 143: LYS, Nonterminal, was not found in name map.) (Residue 144: GLU, Nonterminal, was not found in name map.) (Residue 145: VAL, Nonterminal, was not found in name map.) (Residue 146: LEU, Nonterminal, was not found in name map.) (Residue 147: GLU, Nonterminal, was not found in name map.) (Residue 148: LYS, Nonterminal, was not found in name map.) (Residue 149: VAL, Nonterminal, was not found in name map.) (Residue 150: LEU, Nonterminal, was not found in name map.) (Residue 151: LEU, Nonterminal, was not found in name map.) (Residue 152: ARG, Nonterminal, was not found in name map.) (Residue 153: ARG, Nonterminal, was not found in name map.) (Residue 154: GLU, Nonterminal, was not found in name map.) (Residue 155: PHE, Nonterminal, was not found in name map.) (Residue 156: ILE, Nonterminal, was not found in name map.) (Residue 157: PRO, Nonterminal, was not found in name map.) (Residue 158: ASP, Nonterminal, was not found in name map.) (Residue 159: PRO, Nonterminal, was not found in name map.) (Residue 160: GLN, Nonterminal, was not found in name map.) (Residue 161: GLY, Nonterminal, was not found in name map.) (Residue 162: SER, Nonterminal, was not found in name map.) (Residue 163: ASN, Nonterminal, was not found in name map.) (Residue 164: MET, Nonterminal, was not found in name map.) (Residue 165: MET, Nonterminal, was not found in name map.) (Residue 166: PHE, Nonterminal, was not found in name map.) (Residue 167: ALA, Nonterminal, was not found in name map.) (Residue 168: PHE, Nonterminal, was not found in name map.) (Residue 169: PHE, Nonterminal, was not found in name map.) (Residue 170: ALA, Nonterminal, was not found in name map.) (Residue 171: GLN, Nonterminal, was not found in name map.) (Residue 172: HIE, Nonterminal, was not found in name map.) (Residue 173: PHE, Nonterminal, was not found in name map.) (Residue 174: THR, Nonterminal, was not found in name map.) (Residue 175: HIE, Nonterminal, was not found in name map.) (Residue 176: GLN, Nonterminal, was not found in name map.) (Residue 177: PHE, Nonterminal, was not found in name map.) (Residue 178: PHE, Nonterminal, was not found in name map.) (Residue 179: LYS, Nonterminal, was not found in name map.) (Residue 180: THR, Nonterminal, was not found in name map.) (Residue 181: ASP, Nonterminal, was not found in name map.) (Residue 182: HIE, Nonterminal, was not found in name map.) (Residue 183: LYS, Nonterminal, was not found in name map.) (Residue 184: ARG, Nonterminal, was not found in name map.) (Residue 185: GLY, Nonterminal, was not found in name map.) (Residue 186: PRO, Nonterminal, was not found in name map.) (Residue 187: GLY, Nonterminal, was not found in name map.) (Residue 188: PHE, Nonterminal, was not found in name map.) (Residue 189: THR, Nonterminal, was not found in name map.) (Residue 190: ARG, Nonterminal, was not found in name map.) (Residue 191: GLY, Nonterminal, was not found in name map.) (Residue 192: LEU, Nonterminal, was not found in name map.) (Residue 193: GLY, Nonterminal, was not found in name map.) (Residue 194: HIE, Nonterminal, was not found in name map.) (Residue 195: GLY, Nonterminal, was not found in name map.) (Residue 196: VAL, Nonterminal, was not found in name map.) (Residue 197: ASP, Nonterminal, was not found in name map.) (Residue 198: LEU, Nonterminal, was not found in name map.) (Residue 199: ASN, Nonterminal, was not found in name map.) (Residue 200: HIE, Nonterminal, was not found in name map.) (Residue 201: ILE, Nonterminal, was not found in name map.) (Residue 202: TYR, Nonterminal, was not found in name map.) (Residue 203: GLY, Nonterminal, was not found in name map.) (Residue 204: GLU, Nonterminal, was not found in name map.) (Residue 205: THR, Nonterminal, was not found in name map.) (Residue 206: LEU, Nonterminal, was not found in name map.) (Residue 207: ASP, Nonterminal, was not found in name map.) (Residue 208: ARG, Nonterminal, was not found in name map.) (Residue 209: GLN, Nonterminal, was not found in name map.) (Residue 210: HIE, Nonterminal, was not found in name map.) (Residue 211: LYS, Nonterminal, was not found in name map.) (Residue 212: LEU, Nonterminal, was not found in name map.) (Residue 213: ARG, Nonterminal, was not found in name map.) (Residue 214: LEU, Nonterminal, was not found in name map.) (Residue 215: PHE, Nonterminal, was not found in name map.) (Residue 216: LYS, Nonterminal, was not found in name map.) (Residue 217: ASP, Nonterminal, was not found in name map.) (Residue 218: GLY, Nonterminal, was not found in name map.) (Residue 219: LYS, Nonterminal, was not found in name map.) (Residue 220: LEU, Nonterminal, was not found in name map.) (Residue 221: LYS, Nonterminal, was not found in name map.) (Residue 222: TYR, Nonterminal, was not found in name map.) (Residue 223: GLN, Nonterminal, was not found in name map.) (Residue 224: VAL, Nonterminal, was not found in name map.) (Residue 225: ILE, Nonterminal, was not found in name map.) (Residue 226: GLY, Nonterminal, was not found in name map.) (Residue 227: GLY, Nonterminal, was not found in name map.) (Residue 228: GLU, Nonterminal, was not found in name map.) (Residue 229: VAL, Nonterminal, was not found in name map.) (Residue 230: TYR, Nonterminal, was not found in name map.) (Residue 231: PRO, Nonterminal, was not found in name map.) (Residue 232: PRO, Nonterminal, was not found in name map.) (Residue 233: THR, Nonterminal, was not found in name map.) (Residue 234: VAL, Nonterminal, was not found in name map.) (Residue 235: LYS, Nonterminal, was not found in name map.) (Residue 236: ASP, Nonterminal, was not found in name map.) (Residue 237: THR, Nonterminal, was not found in name map.) (Residue 238: GLN, Nonterminal, was not found in name map.) (Residue 239: VAL, Nonterminal, was not found in name map.) (Residue 240: GLU, Nonterminal, was not found in name map.) (Residue 241: MET, Nonterminal, was not found in name map.) (Residue 242: ILE, Nonterminal, was not found in name map.) (Residue 243: TYR, Nonterminal, was not found in name map.) (Residue 244: PRO, Nonterminal, was not found in name map.) (Residue 245: PRO, Nonterminal, was not found in name map.) (Residue 246: HIE, Nonterminal, was not found in name map.) (Residue 247: ILE, Nonterminal, was not found in name map.) (Residue 248: PRO, Nonterminal, was not found in name map.) (Residue 249: GLU, Nonterminal, was not found in name map.) (Residue 250: ASN, Nonterminal, was not found in name map.) (Residue 251: LEU, Nonterminal, was not found in name map.) (Residue 252: GLN, Nonterminal, was not found in name map.) (Residue 253: PHE, Nonterminal, was not found in name map.) (Residue 254: ALA, Nonterminal, was not found in name map.) (Residue 255: VAL, Nonterminal, was not found in name map.) (Residue 256: GLY, Nonterminal, was not found in name map.) (Residue 257: GLN, Nonterminal, was not found in name map.) (Residue 258: GLU, Nonterminal, was not found in name map.) (Residue 259: VAL, Nonterminal, was not found in name map.) (Residue 260: PHE, Nonterminal, was not found in name map.) (Residue 261: GLY, Nonterminal, was not found in name map.) (Residue 262: LEU, Nonterminal, was not found in name map.) (Residue 263: VAL, Nonterminal, was not found in name map.) (Residue 264: PRO, Nonterminal, was not found in name map.) (Residue 265: GLY, Nonterminal, was not found in name map.) (Residue 266: LEU, Nonterminal, was not found in name map.) (Residue 267: MET, Nonterminal, was not found in name map.) (Residue 268: MET, Nonterminal, was not found in name map.) (Residue 269: TYR, Nonterminal, was not found in name map.) (Residue 270: ALA, Nonterminal, was not found in name map.) (Residue 271: THR, Nonterminal, was not found in name map.) (Residue 272: ILE, Nonterminal, was not found in name map.) (Residue 273: TRP, Nonterminal, was not found in name map.) (Residue 274: LEU, Nonterminal, was not found in name map.) (Residue 275: ARG, Nonterminal, was not found in name map.) (Residue 276: GLU, Nonterminal, was not found in name map.) (Residue 277: HIE, Nonterminal, was not found in name map.) (Residue 278: ASN, Nonterminal, was not found in name map.) (Residue 279: ARG, Nonterminal, was not found in name map.) (Residue 280: VAL, Nonterminal, was not found in name map.) (Residue 281: CYS, Nonterminal, was not found in name map.) (Residue 282: ASP, Nonterminal, was not found in name map.) (Residue 283: ILE, Nonterminal, was not found in name map.) (Residue 284: LEU, Nonterminal, was not found in name map.) (Residue 285: LYS, Nonterminal, was not found in name map.) (Residue 286: GLN, Nonterminal, was not found in name map.) (Residue 287: GLU, Nonterminal, was not found in name map.) (Residue 288: HIE, Nonterminal, was not found in name map.) (Residue 289: PRO, Nonterminal, was not found in name map.) (Residue 290: GLU, Nonterminal, was not found in name map.) (Residue 291: TRP, Nonterminal, was not found in name map.) (Residue 292: GLY, Nonterminal, was not found in name map.) (Residue 293: ASP, Nonterminal, was not found in name map.) (Residue 294: GLU, Nonterminal, was not found in name map.) (Residue 295: GLN, Nonterminal, was not found in name map.) (Residue 296: LEU, Nonterminal, was not found in name map.) (Residue 297: PHE, Nonterminal, was not found in name map.) (Residue 298: GLN, 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: ARG, Nonterminal, was not found in name map.) (Residue 302: LEU, Nonterminal, was not found in name map.) (Residue 303: ILE, Nonterminal, was not found in name map.) (Residue 304: LEU, Nonterminal, was not found in name map.) (Residue 305: ILE, Nonterminal, was not found in name map.) (Residue 306: GLY, Nonterminal, was not found in name map.) (Residue 307: GLU, Nonterminal, was not found in name map.) (Residue 308: THR, Nonterminal, was not found in name map.) (Residue 309: ILE, Nonterminal, was not found in name map.) (Residue 310: LYS, Nonterminal, was not found in name map.) (Residue 311: ILE, Nonterminal, was not found in name map.) (Residue 312: VAL, Nonterminal, was not found in name map.) (Residue 313: ILE, Nonterminal, was not found in name map.) (Residue 314: GLU, Nonterminal, was not found in name map.) (Residue 315: ASP, Nonterminal, was not found in name map.) (Residue 316: TYR, Nonterminal, was not found in name map.) (Residue 317: VAL, Nonterminal, was not found in name map.) (Residue 318: GLN, Nonterminal, was not found in name map.) (Residue 319: HIE, Nonterminal, was not found in name map.) (Residue 320: LEU, Nonterminal, was not found in name map.) (Residue 321: SER, Nonterminal, was not found in name map.) (Residue 322: GLY, Nonterminal, was not found in name map.) (Residue 323: TYR, Nonterminal, was not found in name map.) (Residue 324: HIE, Nonterminal, was not found in name map.) (Residue 325: PHE, Nonterminal, was not found in name map.) (Residue 326: LYS, Nonterminal, was not found in name map.) (Residue 327: LEU, Nonterminal, was not found in name map.) (Residue 328: LYS, Nonterminal, was not found in name map.) (Residue 329: PHE, Nonterminal, was not found in name map.) (Residue 330: ASP, Nonterminal, was not found in name map.) (Residue 331: PRO, Nonterminal, was not found in name map.) (Residue 332: GLU, Nonterminal, was not found in name map.) (Residue 333: LEU, Nonterminal, was not found in name map.) (Residue 334: LEU, Nonterminal, was not found in name map.) (Residue 335: PHE, Nonterminal, was not found in name map.) (Residue 336: ASN, Nonterminal, was not found in name map.) (Residue 337: GLN, Nonterminal, was not found in name map.) (Residue 338: GLN, Nonterminal, was not found in name map.) (Residue 339: PHE, Nonterminal, was not found in name map.) (Residue 340: GLN, Nonterminal, was not found in name map.) (Residue 341: TYR, Nonterminal, was not found in name map.) (Residue 342: GLN, Nonterminal, was not found in name map.) (Residue 343: ASN, Nonterminal, was not found in name map.) (Residue 344: ARG, Nonterminal, was not found in name map.) (Residue 345: ILE, Nonterminal, was not found in name map.) (Residue 346: ALA, Nonterminal, was not found in name map.) (Residue 347: SER, Nonterminal, was not found in name map.) (Residue 348: GLU, Nonterminal, was not found in name map.) (Residue 349: PHE, Nonterminal, was not found in name map.) (Residue 350: ASN, Nonterminal, was not found in name map.) (Residue 351: THR, Nonterminal, was not found in name map.) (Residue 352: LEU, Nonterminal, was not found in name map.) (Residue 353: TYR, Nonterminal, was not found in name map.) (Residue 354: HIE, Nonterminal, was not found in name map.) (Residue 355: TRP, Nonterminal, was not found in name map.) (Residue 356: HID, Nonterminal, was not found in name map.) (Residue 357: PRO, Nonterminal, was not found in name map.) (Residue 358: LEU, Nonterminal, was not found in name map.) (Residue 359: LEU, Nonterminal, was not found in name map.) (Residue 360: PRO, Nonterminal, was not found in name map.) (Residue 361: ASP, Nonterminal, was not found in name map.) (Residue 362: THR, Nonterminal, was not found in name map.) (Residue 363: PHE, Nonterminal, was not found in name map.) (Residue 364: ASN, Nonterminal, was not found in name map.) (Residue 365: ILE, Nonterminal, was not found in name map.) (Residue 366: GLU, Nonterminal, was not found in name map.) (Residue 367: ASP, Nonterminal, was not found in name map.) (Residue 368: GLN, Nonterminal, was not found in name map.) (Residue 369: GLU, Nonterminal, was not found in name map.) (Residue 370: TYR, Nonterminal, was not found in name map.) (Residue 371: SER, Nonterminal, was not found in name map.) (Residue 372: PHE, Nonterminal, was not found in name map.) (Residue 373: LYS, Nonterminal, was not found in name map.) (Residue 374: GLN, Nonterminal, was not found in name map.) (Residue 375: PHE, Nonterminal, was not found in name map.) (Residue 376: LEU, Nonterminal, was not found in name map.) (Residue 377: TYR, Nonterminal, was not found in name map.) (Residue 378: ASN, Nonterminal, was not found in name map.) (Residue 379: ASN, Nonterminal, was not found in name map.) (Residue 380: SER, Nonterminal, was not found in name map.) (Residue 381: ILE, Nonterminal, was not found in name map.) (Residue 382: LEU, Nonterminal, was not found in name map.) (Residue 383: LEU, Nonterminal, was not found in name map.) (Residue 384: GLU, Nonterminal, was not found in name map.) (Residue 385: HIE, Nonterminal, was not found in name map.) (Residue 386: GLY, Nonterminal, was not found in name map.) (Residue 387: LEU, Nonterminal, was not found in name map.) (Residue 388: THR, Nonterminal, was not found in name map.) (Residue 389: GLN, Nonterminal, was not found in name map.) (Residue 390: PHE, Nonterminal, was not found in name map.) (Residue 391: VAL, Nonterminal, was not found in name map.) (Residue 392: GLU, Nonterminal, was not found in name map.) (Residue 393: SER, Nonterminal, was not found in name map.) (Residue 394: PHE, Nonterminal, was not found in name map.) (Residue 395: THR, Nonterminal, was not found in name map.) (Residue 396: ARG, Nonterminal, was not found in name map.) (Residue 397: GLN, Nonterminal, was not found in name map.) (Residue 398: ILE, Nonterminal, was not found in name map.) (Residue 399: ALA, Nonterminal, was not found in name map.) (Residue 400: GLY, Nonterminal, was not found in name map.) (Residue 401: ARG, Nonterminal, was not found in name map.) (Residue 402: VAL, Nonterminal, was not found in name map.) (Residue 403: ALA, Nonterminal, was not found in name map.) (Residue 404: GLY, Nonterminal, was not found in name map.) (Residue 405: GLY, Nonterminal, was not found in name map.) (Residue 406: ARG, Nonterminal, was not found in name map.) (Residue 407: ASN, Nonterminal, was not found in name map.) (Residue 408: VAL, Nonterminal, was not found in name map.) (Residue 409: PRO, Nonterminal, was not found in name map.) (Residue 410: ILE, Nonterminal, was not found in name map.) (Residue 411: ALA, Nonterminal, was not found in name map.) (Residue 412: VAL, Nonterminal, was not found in name map.) (Residue 413: GLN, Nonterminal, was not found in name map.) (Residue 414: ALA, Nonterminal, was not found in name map.) (Residue 415: VAL, Nonterminal, was not found in name map.) (Residue 416: ALA, Nonterminal, was not found in name map.) (Residue 417: LYS, Nonterminal, was not found in name map.) (Residue 418: ALA, Nonterminal, was not found in name map.) (Residue 419: SER, Nonterminal, was not found in name map.) (Residue 420: ILE, Nonterminal, was not found in name map.) (Residue 421: ASP, Nonterminal, was not found in name map.) (Residue 422: GLN, Nonterminal, was not found in name map.) (Residue 423: SER, Nonterminal, was not found in name map.) (Residue 424: ARG, Nonterminal, was not found in name map.) (Residue 425: GLU, Nonterminal, was not found in name map.) (Residue 426: MET, Nonterminal, was not found in name map.) (Residue 427: LYS, Nonterminal, was not found in name map.) (Residue 428: TYR, Nonterminal, was not found in name map.) (Residue 429: GLN, Nonterminal, was not found in name map.) (Residue 430: SER, Nonterminal, was not found in name map.) (Residue 431: LEU, Nonterminal, was not found in name map.) (Residue 432: ASN, Nonterminal, was not found in name map.) (Residue 433: GLU, Nonterminal, was not found in name map.) (Residue 434: TYR, Nonterminal, was not found in name map.) (Residue 435: ARG, Nonterminal, was not found in name map.) (Residue 436: LYS, Nonterminal, was not found in name map.) (Residue 437: ARG, Nonterminal, was not found in name map.) (Residue 438: PHE, Nonterminal, was not found in name map.) (Residue 439: SER, Nonterminal, was not found in name map.) (Residue 440: LEU, Nonterminal, was not found in name map.) (Residue 441: LYS, Nonterminal, was not found in name map.) (Residue 442: PRO, Nonterminal, was not found in name map.) (Residue 443: TYR, Nonterminal, was not found in name map.) (Residue 444: THR, Nonterminal, was not found in name map.) (Residue 445: SER, Nonterminal, was not found in name map.) (Residue 446: PHE, Nonterminal, was not found in name map.) (Residue 447: GLU, Nonterminal, was not found in name map.) (Residue 448: GLU, Nonterminal, was not found in name map.) (Residue 449: LEU, Nonterminal, was not found in name map.) (Residue 450: THR, Nonterminal, was not found in name map.) (Residue 451: GLY, Nonterminal, was not found in name map.) (Residue 452: GLU, Nonterminal, was not found in name map.) (Residue 453: LYS, Nonterminal, was not found in name map.) (Residue 454: GLU, Nonterminal, was not found in name map.) (Residue 455: MET, Nonterminal, was not found in name map.) (Residue 456: ALA, Nonterminal, was not found in name map.) (Residue 457: ALA, Nonterminal, was not found in name map.) (Residue 458: GLU, Nonterminal, was not found in name map.) (Residue 459: LEU, Nonterminal, was not found in name map.) (Residue 460: LYS, Nonterminal, was not found in name map.) (Residue 461: ALA, Nonterminal, was not found in name map.) (Residue 462: LEU, Nonterminal, was not found in name map.) (Residue 463: TYR, Nonterminal, was not found in name map.) (Residue 464: SER, Nonterminal, was not found in name map.) (Residue 465: ASP, Nonterminal, was not found in name map.) (Residue 466: ILE, Nonterminal, was not found in name map.) (Residue 467: ASP, Nonterminal, was not found in name map.) (Residue 468: VAL, Nonterminal, was not found in name map.) (Residue 469: MET, Nonterminal, was not found in name map.) (Residue 470: GLU, Nonterminal, was not found in name map.) (Residue 471: LEU, Nonterminal, was not found in name map.) (Residue 472: TYR, Nonterminal, was not found in name map.) (Residue 473: PRO, Nonterminal, was not found in name map.) (Residue 474: ALA, Nonterminal, was not found in name map.) (Residue 475: LEU, Nonterminal, was not found in name map.) (Residue 476: LEU, Nonterminal, was not found in name map.) (Residue 477: VAL, Nonterminal, was not found in name map.) (Residue 478: GLU, Nonterminal, was not found in name map.) (Residue 479: LYS, Nonterminal, was not found in name map.) (Residue 480: PRO, Nonterminal, was not found in name map.) (Residue 481: ARG, Nonterminal, was not found in name map.) (Residue 482: PRO, Nonterminal, was not found in name map.) (Residue 483: ASP, Nonterminal, was not found in name map.) (Residue 484: ALA, Nonterminal, was not found in name map.) (Residue 485: ILE, Nonterminal, was not found in name map.) (Residue 486: PHE, Nonterminal, was not found in name map.) (Residue 487: GLY, Nonterminal, was not found in name map.) (Residue 488: GLU, Nonterminal, was not found in name map.) (Residue 489: THR, Nonterminal, was not found in name map.) (Residue 490: MET, Nonterminal, was not found in name map.) (Residue 491: VAL, Nonterminal, was not found in name map.) (Residue 492: GLU, Nonterminal, was not found in name map.) (Residue 493: LEU, Nonterminal, was not found in name map.) (Residue 494: GLY, Nonterminal, was not found in name map.) (Residue 495: ALA, Nonterminal, was not found in name map.) (Residue 496: PRO, Nonterminal, was not found in name map.) (Residue 497: PHE, Nonterminal, was not found in name map.) (Residue 498: SER, Nonterminal, was not found in name map.) (Residue 499: LEU, Nonterminal, was not found in name map.) (Residue 500: LYS, Nonterminal, was not found in name map.) (Residue 501: GLY, Nonterminal, was not found in name map.) (Residue 502: LEU, Nonterminal, was not found in name map.) (Residue 503: MET, Nonterminal, was not found in name map.) (Residue 504: GLY, Nonterminal, was not found in name map.) (Residue 505: ASN, Nonterminal, was not found in name map.) (Residue 506: PRO, Nonterminal, was not found in name map.) (Residue 507: ILE, Nonterminal, was not found in name map.) (Residue 508: CYS, Nonterminal, was not found in name map.) (Residue 509: SER, Nonterminal, was not found in name map.) (Residue 510: PRO, Nonterminal, was not found in name map.) (Residue 511: GLN, Nonterminal, was not found in name map.) (Residue 512: TYR, Nonterminal, was not found in name map.) (Residue 513: TRP, Nonterminal, was not found in name map.) (Residue 514: LYS, Nonterminal, was not found in name map.) (Residue 515: PRO, Nonterminal, was not found in name map.) (Residue 516: SER, Nonterminal, was not found in name map.) (Residue 517: THR, Nonterminal, was not found in name map.) (Residue 518: PHE, Nonterminal, was not found in name map.) (Residue 519: GLY, Nonterminal, was not found in name map.) (Residue 520: GLY, Nonterminal, was not found in name map.) (Residue 521: GLU, Nonterminal, was not found in name map.) (Residue 522: VAL, Nonterminal, was not found in name map.) (Residue 523: GLY, Nonterminal, was not found in name map.) (Residue 524: PHE, Nonterminal, was not found in name map.) (Residue 525: LYS, Nonterminal, was not found in name map.) (Residue 526: ILE, Nonterminal, was not found in name map.) (Residue 527: ILE, Nonterminal, was not found in name map.) (Residue 528: ASN, Nonterminal, was not found in name map.) (Residue 529: THR, Nonterminal, was not found in name map.) (Residue 530: ALA, Nonterminal, was not found in name map.) (Residue 531: SER, Nonterminal, was not found in name map.) (Residue 532: ILE, Nonterminal, was not found in name map.) (Residue 533: GLN, Nonterminal, was not found in name map.) (Residue 534: SER, Nonterminal, was not found in name map.) (Residue 535: LEU, Nonterminal, was not found in name map.) (Residue 536: ILE, Nonterminal, was not found in name map.) (Residue 537: CYX, Nonterminal, was not found in name map.) (Residue 538: ASN, Nonterminal, was not found in name map.) (Residue 539: ASN, Nonterminal, was not found in name map.) (Residue 540: VAL, Nonterminal, was not found in name map.) (Residue 541: LYS, Nonterminal, was not found in name map.) (Residue 542: GLY, Nonterminal, was not found in name map.) (Residue 543: CYX, Nonterminal, was not found in name map.) (Residue 544: PRO, Nonterminal, was not found in name map.) (Residue 545: PHE, Nonterminal, was not found in name map.) (Residue 546: THR, Nonterminal, was not found in name map.) (Residue 547: SER, Nonterminal, was not found in name map.) (Residue 548: PHE, Nonterminal, was not found in name map.) (Residue 549: ASN, Nonterminal, was not found in name map.) (Residue 550: VAL, Nonterminal, was not found in name map.) Mapped residue GLN, term: Terminal/last, seq. number: 551 to: CGLN. Mapped residue HIE, term: Terminal/beginning, seq. number: 552 to: NHIE. (Residue 553: HIE, Nonterminal, was not found in name map.) (Residue 554: PRO, Nonterminal, was not found in name map.) (Residue 555: CYX, Nonterminal, was not found in name map.) (Residue 556: CYX, Nonterminal, was not found in name map.) (Residue 557: SER, Nonterminal, was not found in name map.) (Residue 558: ASN, Nonterminal, was not found in name map.) (Residue 559: PRO, Nonterminal, was not found in name map.) (Residue 560: CYX, Nonterminal, was not found in name map.) (Residue 561: GLN, Nonterminal, was not found in name map.) (Residue 562: ASN, Nonterminal, was not found in name map.) (Residue 563: ARG, Nonterminal, was not found in name map.) (Residue 564: GLY, Nonterminal, was not found in name map.) (Residue 565: GLU, Nonterminal, was not found in name map.) (Residue 566: CYX, Nonterminal, was not found in name map.) (Residue 567: MET, Nonterminal, was not found in name map.) (Residue 568: SER, Nonterminal, was not found in name map.) (Residue 569: THR, Nonterminal, was not found in name map.) (Residue 570: GLY, Nonterminal, was not found in name map.) (Residue 571: PHE, Nonterminal, was not found in name map.) (Residue 572: ASP, Nonterminal, was not found in name map.) (Residue 573: GLN, Nonterminal, was not found in name map.) (Residue 574: TYR, Nonterminal, was not found in name map.) (Residue 575: LYS, Nonterminal, was not found in name map.) (Residue 576: CYX, Nonterminal, was not found in name map.) (Residue 577: ASP, Nonterminal, was not found in name map.) (Residue 578: CYX, Nonterminal, was not found in name map.) (Residue 579: THR, Nonterminal, was not found in name map.) (Residue 580: ARG, Nonterminal, was not found in name map.) (Residue 581: THR, Nonterminal, was not found in name map.) (Residue 582: GLY, Nonterminal, was not found in name map.) (Residue 583: PHE, Nonterminal, was not found in name map.) (Residue 584: TYR, Nonterminal, was not found in name map.) (Residue 585: GLY, Nonterminal, was not found in name map.) (Residue 586: GLU, Nonterminal, was not found in name map.) (Residue 587: ASN, Nonterminal, was not found in name map.) (Residue 588: CYX, Nonterminal, was not found in name map.) (Residue 589: THR, Nonterminal, was not found in name map.) (Residue 590: THR, Nonterminal, was not found in name map.) (Residue 591: PRO, Nonterminal, was not found in name map.) (Residue 592: GLU, Nonterminal, was not found in name map.) (Residue 593: PHE, Nonterminal, was not found in name map.) (Residue 594: LEU, Nonterminal, was not found in name map.) (Residue 595: THR, Nonterminal, was not found in name map.) (Residue 596: ARG, Nonterminal, was not found in name map.) (Residue 597: ILE, Nonterminal, was not found in name map.) (Residue 598: LYS, Nonterminal, was not found in name map.) (Residue 599: LEU, Nonterminal, was not found in name map.) (Residue 600: LEU, Nonterminal, was not found in name map.) (Residue 601: LEU, Nonterminal, was not found in name map.) (Residue 602: LYS, Nonterminal, was not found in name map.) (Residue 603: PRO, Nonterminal, was not found in name map.) (Residue 604: THR, Nonterminal, was not found in name map.) (Residue 605: PRO, Nonterminal, was not found in name map.) (Residue 606: ASN, Nonterminal, was not found in name map.) (Residue 607: THR, Nonterminal, was not found in name map.) (Residue 608: VAL, Nonterminal, was not found in name map.) (Residue 609: HIE, Nonterminal, was not found in name map.) (Residue 610: TYR, Nonterminal, was not found in name map.) (Residue 611: ILE, Nonterminal, was not found in name map.) (Residue 612: LEU, Nonterminal, was not found in name map.) (Residue 613: THR, Nonterminal, was not found in name map.) (Residue 614: HIE, Nonterminal, was not found in name map.) (Residue 615: PHE, Nonterminal, was not found in name map.) (Residue 616: LYS, Nonterminal, was not found in name map.) (Residue 617: GLY, Nonterminal, was not found in name map.) (Residue 618: VAL, Nonterminal, was not found in name map.) (Residue 619: TRP, Nonterminal, was not found in name map.) (Residue 620: ASN, Nonterminal, was not found in name map.) (Residue 621: ILE, Nonterminal, was not found in name map.) (Residue 622: VAL, Nonterminal, was not found in name map.) (Residue 623: ASN, Nonterminal, was not found in name map.) (Residue 624: ASN, Nonterminal, was not found in name map.) (Residue 625: ILE, Nonterminal, was not found in name map.) (Residue 626: PRO, Nonterminal, was not found in name map.) (Residue 627: PHE, Nonterminal, was not found in name map.) (Residue 628: LEU, Nonterminal, was not found in name map.) (Residue 629: ARG, Nonterminal, was not found in name map.) (Residue 630: SER, Nonterminal, was not found in name map.) (Residue 631: LEU, Nonterminal, was not found in name map.) (Residue 632: ILE, Nonterminal, was not found in name map.) (Residue 633: MET, Nonterminal, was not found in name map.) (Residue 634: LYS, Nonterminal, was not found in name map.) (Residue 635: TYR, Nonterminal, was not found in name map.) (Residue 636: VAL, Nonterminal, was not found in name map.) (Residue 637: LEU, Nonterminal, was not found in name map.) (Residue 638: THR, Nonterminal, was not found in name map.) (Residue 639: SER, Nonterminal, was not found in name map.) (Residue 640: ARG, Nonterminal, was not found in name map.) (Residue 641: SER, Nonterminal, was not found in name map.) (Residue 642: TYR, Nonterminal, was not found in name map.) (Residue 643: LEU, Nonterminal, was not found in name map.) (Residue 644: ILE, Nonterminal, was not found in name map.) (Residue 645: ASP, Nonterminal, was not found in name map.) (Residue 646: SER, Nonterminal, was not found in name map.) (Residue 647: PRO, Nonterminal, was not found in name map.) (Residue 648: PRO, Nonterminal, was not found in name map.) (Residue 649: THR, Nonterminal, was not found in name map.) (Residue 650: TYR, Nonterminal, was not found in name map.) (Residue 651: ASN, Nonterminal, was not found in name map.) (Residue 652: VAL, Nonterminal, was not found in name map.) (Residue 653: HIE, Nonterminal, was not found in name map.) (Residue 654: TYR, Nonterminal, was not found in name map.) (Residue 655: GLY, Nonterminal, was not found in name map.) (Residue 656: TYR, Nonterminal, was not found in name map.) (Residue 657: LYS, Nonterminal, was not found in name map.) (Residue 658: SER, Nonterminal, was not found in name map.) (Residue 659: TRP, Nonterminal, was not found in name map.) (Residue 660: GLU, Nonterminal, was not found in name map.) (Residue 661: ALA, Nonterminal, was not found in name map.) (Residue 662: PHE, Nonterminal, was not found in name map.) (Residue 663: SER, Nonterminal, was not found in name map.) (Residue 664: ASN, Nonterminal, was not found in name map.) (Residue 665: LEU, Nonterminal, was not found in name map.) (Residue 666: SER, Nonterminal, was not found in name map.) (Residue 667: TYR, Nonterminal, was not found in name map.) (Residue 668: TYR, Nonterminal, was not found in name map.) (Residue 669: THR, Nonterminal, was not found in name map.) (Residue 670: ARG, Nonterminal, was not found in name map.) (Residue 671: ALA, Nonterminal, was not found in name map.) (Residue 672: LEU, Nonterminal, was not found in name map.) (Residue 673: PRO, Nonterminal, was not found in name map.) (Residue 674: PRO, Nonterminal, was not found in name map.) (Residue 675: VAL, Nonterminal, was not found in name map.) (Residue 676: ALA, Nonterminal, was not found in name map.) (Residue 677: ASP, Nonterminal, was not found in name map.) (Residue 678: ASP, Nonterminal, was not found in name map.) (Residue 679: CYX, Nonterminal, was not found in name map.) (Residue 680: PRO, Nonterminal, was not found in name map.) (Residue 681: THR, Nonterminal, was not found in name map.) (Residue 682: PRO, Nonterminal, was not found in name map.) (Residue 683: MET, Nonterminal, was not found in name map.) (Residue 684: GLY, Nonterminal, was not found in name map.) (Residue 685: VAL, Nonterminal, was not found in name map.) (Residue 686: LYS, Nonterminal, was not found in name map.) (Residue 687: GLY, Nonterminal, was not found in name map.) (Residue 688: ASN, Nonterminal, was not found in name map.) (Residue 689: LYS, Nonterminal, was not found in name map.) (Residue 690: GLU, Nonterminal, was not found in name map.) (Residue 691: LEU, Nonterminal, was not found in name map.) (Residue 692: PRO, Nonterminal, was not found in name map.) (Residue 693: ASP, Nonterminal, was not found in name map.) (Residue 694: SER, Nonterminal, was not found in name map.) (Residue 695: LYS, Nonterminal, was not found in name map.) (Residue 696: GLU, Nonterminal, was not found in name map.) (Residue 697: VAL, Nonterminal, was not found in name map.) (Residue 698: LEU, Nonterminal, was not found in name map.) (Residue 699: GLU, Nonterminal, was not found in name map.) (Residue 700: LYS, Nonterminal, was not found in name map.) (Residue 701: VAL, Nonterminal, was not found in name map.) (Residue 702: LEU, Nonterminal, was not found in name map.) (Residue 703: LEU, Nonterminal, was not found in name map.) (Residue 704: ARG, Nonterminal, was not found in name map.) (Residue 705: ARG, Nonterminal, was not found in name map.) (Residue 706: GLU, Nonterminal, was not found in name map.) (Residue 707: PHE, Nonterminal, was not found in name map.) (Residue 708: ILE, Nonterminal, was not found in name map.) (Residue 709: PRO, Nonterminal, was not found in name map.) (Residue 710: ASP, Nonterminal, was not found in name map.) (Residue 711: PRO, Nonterminal, was not found in name map.) (Residue 712: GLN, Nonterminal, was not found in name map.) (Residue 713: GLY, Nonterminal, was not found in name map.) (Residue 714: SER, Nonterminal, was not found in name map.) (Residue 715: ASN, Nonterminal, was not found in name map.) (Residue 716: MET, Nonterminal, was not found in name map.) (Residue 717: MET, Nonterminal, was not found in name map.) (Residue 718: PHE, Nonterminal, was not found in name map.) (Residue 719: ALA, Nonterminal, was not found in name map.) (Residue 720: PHE, Nonterminal, was not found in name map.) (Residue 721: PHE, Nonterminal, was not found in name map.) (Residue 722: ALA, Nonterminal, was not found in name map.) (Residue 723: GLN, Nonterminal, was not found in name map.) (Residue 724: HIE, Nonterminal, was not found in name map.) (Residue 725: PHE, Nonterminal, was not found in name map.) (Residue 726: THR, Nonterminal, was not found in name map.) (Residue 727: HIE, Nonterminal, was not found in name map.) (Residue 728: GLN, Nonterminal, was not found in name map.) (Residue 729: PHE, Nonterminal, was not found in name map.) (Residue 730: PHE, Nonterminal, was not found in name map.) (Residue 731: LYS, Nonterminal, was not found in name map.) (Residue 732: THR, Nonterminal, was not found in name map.) (Residue 733: ASP, Nonterminal, was not found in name map.) (Residue 734: HIE, Nonterminal, was not found in name map.) (Residue 735: LYS, Nonterminal, was not found in name map.) (Residue 736: ARG, Nonterminal, was not found in name map.) (Residue 737: GLY, Nonterminal, was not found in name map.) (Residue 738: PRO, Nonterminal, was not found in name map.) (Residue 739: GLY, Nonterminal, was not found in name map.) (Residue 740: PHE, Nonterminal, was not found in name map.) (Residue 741: THR, Nonterminal, was not found in name map.) (Residue 742: ARG, Nonterminal, was not found in name map.) (Residue 743: GLY, Nonterminal, was not found in name map.) (Residue 744: LEU, Nonterminal, was not found in name map.) (Residue 745: GLY, Nonterminal, was not found in name map.) (Residue 746: HIE, Nonterminal, was not found in name map.) (Residue 747: GLY, Nonterminal, was not found in name map.) (Residue 748: VAL, Nonterminal, was not found in name map.) (Residue 749: ASP, Nonterminal, was not found in name map.) (Residue 750: LEU, Nonterminal, was not found in name map.) (Residue 751: ASN, Nonterminal, was not found in name map.) (Residue 752: HIE, Nonterminal, was not found in name map.) (Residue 753: ILE, Nonterminal, was not found in name map.) (Residue 754: TYR, Nonterminal, was not found in name map.) (Residue 755: GLY, Nonterminal, was not found in name map.) (Residue 756: GLU, Nonterminal, was not found in name map.) (Residue 757: THR, Nonterminal, was not found in name map.) (Residue 758: LEU, Nonterminal, was not found in name map.) (Residue 759: ASP, Nonterminal, was not found in name map.) (Residue 760: ARG, Nonterminal, was not found in name map.) (Residue 761: GLN, Nonterminal, was not found in name map.) (Residue 762: HIE, Nonterminal, was not found in name map.) (Residue 763: LYS, Nonterminal, was not found in name map.) (Residue 764: LEU, Nonterminal, was not found in name map.) (Residue 765: ARG, Nonterminal, was not found in name map.) (Residue 766: LEU, Nonterminal, was not found in name map.) (Residue 767: PHE, Nonterminal, was not found in name map.) (Residue 768: LYS, Nonterminal, was not found in name map.) (Residue 769: ASP, Nonterminal, was not found in name map.) (Residue 770: GLY, Nonterminal, was not found in name map.) (Residue 771: LYS, Nonterminal, was not found in name map.) (Residue 772: LEU, Nonterminal, was not found in name map.) (Residue 773: LYS, Nonterminal, was not found in name map.) (Residue 774: TYR, Nonterminal, was not found in name map.) (Residue 775: GLN, Nonterminal, was not found in name map.) (Residue 776: VAL, Nonterminal, was not found in name map.) (Residue 777: ILE, Nonterminal, was not found in name map.) (Residue 778: GLY, Nonterminal, was not found in name map.) (Residue 779: GLY, Nonterminal, was not found in name map.) (Residue 780: GLU, Nonterminal, was not found in name map.) (Residue 781: VAL, Nonterminal, was not found in name map.) (Residue 782: TYR, Nonterminal, was not found in name map.) (Residue 783: PRO, Nonterminal, was not found in name map.) (Residue 784: PRO, Nonterminal, was not found in name map.) (Residue 785: THR, Nonterminal, was not found in name map.) (Residue 786: VAL, Nonterminal, was not found in name map.) (Residue 787: LYS, Nonterminal, was not found in name map.) (Residue 788: ASP, Nonterminal, was not found in name map.) (Residue 789: THR, Nonterminal, was not found in name map.) (Residue 790: GLN, Nonterminal, was not found in name map.) (Residue 791: VAL, Nonterminal, was not found in name map.) (Residue 792: GLU, Nonterminal, was not found in name map.) (Residue 793: MET, Nonterminal, was not found in name map.) (Residue 794: ILE, Nonterminal, was not found in name map.) (Residue 795: TYR, Nonterminal, was not found in name map.) (Residue 796: PRO, Nonterminal, was not found in name map.) (Residue 797: PRO, Nonterminal, was not found in name map.) (Residue 798: HIE, Nonterminal, was not found in name map.) (Residue 799: ILE, Nonterminal, was not found in name map.) (Residue 800: PRO, Nonterminal, was not found in name map.) (Residue 801: GLU, Nonterminal, was not found in name map.) (Residue 802: ASN, Nonterminal, was not found in name map.) (Residue 803: LEU, Nonterminal, was not found in name map.) (Residue 804: GLN, Nonterminal, was not found in name map.) (Residue 805: PHE, Nonterminal, was not found in name map.) (Residue 806: ALA, Nonterminal, was not found in name map.) (Residue 807: VAL, Nonterminal, was not found in name map.) (Residue 808: GLY, Nonterminal, was not found in name map.) (Residue 809: GLN, Nonterminal, was not found in name map.) (Residue 810: GLU, Nonterminal, was not found in name map.) (Residue 811: VAL, Nonterminal, was not found in name map.) (Residue 812: PHE, Nonterminal, was not found in name map.) (Residue 813: GLY, Nonterminal, was not found in name map.) (Residue 814: LEU, Nonterminal, was not found in name map.) (Residue 815: VAL, Nonterminal, was not found in name map.) (Residue 816: PRO, Nonterminal, was not found in name map.) (Residue 817: GLY, Nonterminal, was not found in name map.) (Residue 818: LEU, Nonterminal, was not found in name map.) (Residue 819: MET, Nonterminal, was not found in name map.) (Residue 820: MET, Nonterminal, was not found in name map.) (Residue 821: TYR, Nonterminal, was not found in name map.) (Residue 822: ALA, Nonterminal, was not found in name map.) (Residue 823: THR, Nonterminal, was not found in name map.) (Residue 824: ILE, Nonterminal, was not found in name map.) (Residue 825: TRP, Nonterminal, was not found in name map.) (Residue 826: LEU, Nonterminal, was not found in name map.) (Residue 827: ARG, Nonterminal, was not found in name map.) (Residue 828: GLU, Nonterminal, was not found in name map.) (Residue 829: HIE, Nonterminal, was not found in name map.) (Residue 830: ASN, Nonterminal, was not found in name map.) (Residue 831: ARG, Nonterminal, was not found in name map.) (Residue 832: VAL, Nonterminal, was not found in name map.) (Residue 833: CYS, Nonterminal, was not found in name map.) (Residue 834: ASP, Nonterminal, was not found in name map.) (Residue 835: ILE, Nonterminal, was not found in name map.) (Residue 836: LEU, Nonterminal, was not found in name map.) (Residue 837: LYS, Nonterminal, was not found in name map.) (Residue 838: GLN, Nonterminal, was not found in name map.) (Residue 839: GLU, Nonterminal, was not found in name map.) (Residue 840: HIE, Nonterminal, was not found in name map.) (Residue 841: PRO, Nonterminal, was not found in name map.) (Residue 842: GLU, Nonterminal, was not found in name map.) (Residue 843: TRP, Nonterminal, was not found in name map.) (Residue 844: GLY, Nonterminal, was not found in name map.) (Residue 845: ASP, Nonterminal, was not found in name map.) (Residue 846: GLU, Nonterminal, was not found in name map.) (Residue 847: GLN, Nonterminal, was not found in name map.) (Residue 848: LEU, Nonterminal, was not found in name map.) (Residue 849: PHE, Nonterminal, was not found in name map.) (Residue 850: GLN, Nonterminal, was not found in name map.) (Residue 851: THR, Nonterminal, was not found in name map.) (Residue 852: SER, Nonterminal, was not found in name map.) (Residue 853: ARG, Nonterminal, was not found in name map.) (Residue 854: LEU, Nonterminal, was not found in name map.) (Residue 855: ILE, Nonterminal, was not found in name map.) (Residue 856: LEU, Nonterminal, was not found in name map.) (Residue 857: ILE, Nonterminal, was not found in name map.) (Residue 858: GLY, Nonterminal, was not found in name map.) (Residue 859: GLU, Nonterminal, was not found in name map.) (Residue 860: THR, Nonterminal, was not found in name map.) (Residue 861: ILE, Nonterminal, was not found in name map.) (Residue 862: LYS, Nonterminal, was not found in name map.) (Residue 863: ILE, Nonterminal, was not found in name map.) (Residue 864: VAL, Nonterminal, was not found in name map.) (Residue 865: ILE, Nonterminal, was not found in name map.) (Residue 866: GLU, Nonterminal, was not found in name map.) (Residue 867: ASP, Nonterminal, was not found in name map.) (Residue 868: TYR, Nonterminal, was not found in name map.) (Residue 869: VAL, Nonterminal, was not found in name map.) (Residue 870: GLN, Nonterminal, was not found in name map.) (Residue 871: HIE, Nonterminal, was not found in name map.) (Residue 872: LEU, Nonterminal, was not found in name map.) (Residue 873: SER, Nonterminal, was not found in name map.) (Residue 874: GLY, Nonterminal, was not found in name map.) (Residue 875: TYR, Nonterminal, was not found in name map.) (Residue 876: HIE, Nonterminal, was not found in name map.) (Residue 877: PHE, Nonterminal, was not found in name map.) (Residue 878: LYS, Nonterminal, was not found in name map.) (Residue 879: LEU, Nonterminal, was not found in name map.) (Residue 880: LYS, Nonterminal, was not found in name map.) (Residue 881: PHE, Nonterminal, was not found in name map.) (Residue 882: ASP, Nonterminal, was not found in name map.) (Residue 883: PRO, Nonterminal, was not found in name map.) (Residue 884: GLU, Nonterminal, was not found in name map.) (Residue 885: LEU, Nonterminal, was not found in name map.) (Residue 886: LEU, Nonterminal, was not found in name map.) (Residue 887: PHE, Nonterminal, was not found in name map.) (Residue 888: ASN, Nonterminal, was not found in name map.) (Residue 889: GLN, Nonterminal, was not found in name map.) (Residue 890: GLN, Nonterminal, was not found in name map.) (Residue 891: PHE, Nonterminal, was not found in name map.) (Residue 892: GLN, Nonterminal, was not found in name map.) (Residue 893: TYR, Nonterminal, was not found in name map.) (Residue 894: GLN, Nonterminal, was not found in name map.) (Residue 895: ASN, Nonterminal, was not found in name map.) (Residue 896: ARG, Nonterminal, was not found in name map.) (Residue 897: ILE, Nonterminal, was not found in name map.) (Residue 898: ALA, Nonterminal, was not found in name map.) (Residue 899: SER, Nonterminal, was not found in name map.) (Residue 900: GLU, Nonterminal, was not found in name map.) (Residue 901: PHE, Nonterminal, was not found in name map.) (Residue 902: ASN, Nonterminal, was not found in name map.) (Residue 903: THR, Nonterminal, was not found in name map.) (Residue 904: LEU, Nonterminal, was not found in name map.) (Residue 905: TYR, Nonterminal, was not found in name map.) (Residue 906: HIE, Nonterminal, was not found in name map.) (Residue 907: TRP, Nonterminal, was not found in name map.) (Residue 908: HID, Nonterminal, was not found in name map.) (Residue 909: PRO, Nonterminal, was not found in name map.) (Residue 910: LEU, Nonterminal, was not found in name map.) (Residue 911: LEU, Nonterminal, was not found in name map.) (Residue 912: PRO, Nonterminal, was not found in name map.) (Residue 913: ASP, Nonterminal, was not found in name map.) (Residue 914: THR, Nonterminal, was not found in name map.) (Residue 915: PHE, Nonterminal, was not found in name map.) (Residue 916: ASN, Nonterminal, was not found in name map.) (Residue 917: ILE, Nonterminal, was not found in name map.) (Residue 918: GLU, Nonterminal, was not found in name map.) (Residue 919: ASP, Nonterminal, was not found in name map.) (Residue 920: GLN, Nonterminal, was not found in name map.) (Residue 921: GLU, Nonterminal, was not found in name map.) (Residue 922: TYR, Nonterminal, was not found in name map.) (Residue 923: SER, Nonterminal, was not found in name map.) (Residue 924: PHE, Nonterminal, was not found in name map.) (Residue 925: LYS, Nonterminal, was not found in name map.) (Residue 926: GLN, Nonterminal, was not found in name map.) (Residue 927: PHE, Nonterminal, was not found in name map.) (Residue 928: LEU, Nonterminal, was not found in name map.) (Residue 929: TYR, Nonterminal, was not found in name map.) (Residue 930: ASN, Nonterminal, was not found in name map.) (Residue 931: ASN, Nonterminal, was not found in name map.) (Residue 932: SER, Nonterminal, was not found in name map.) (Residue 933: ILE, Nonterminal, was not found in name map.) (Residue 934: LEU, Nonterminal, was not found in name map.) (Residue 935: LEU, Nonterminal, was not found in name map.) (Residue 936: GLU, Nonterminal, was not found in name map.) (Residue 937: HIE, Nonterminal, was not found in name map.) (Residue 938: GLY, Nonterminal, was not found in name map.) (Residue 939: LEU, Nonterminal, was not found in name map.) (Residue 940: THR, Nonterminal, was not found in name map.) (Residue 941: GLN, Nonterminal, was not found in name map.) (Residue 942: PHE, Nonterminal, was not found in name map.) (Residue 943: VAL, Nonterminal, was not found in name map.) (Residue 944: GLU, Nonterminal, was not found in name map.) (Residue 945: SER, Nonterminal, was not found in name map.) (Residue 946: PHE, Nonterminal, was not found in name map.) (Residue 947: THR, Nonterminal, was not found in name map.) (Residue 948: ARG, Nonterminal, was not found in name map.) (Residue 949: GLN, Nonterminal, was not found in name map.) (Residue 950: ILE, Nonterminal, was not found in name map.) (Residue 951: ALA, Nonterminal, was not found in name map.) (Residue 952: GLY, Nonterminal, was not found in name map.) (Residue 953: ARG, Nonterminal, was not found in name map.) (Residue 954: VAL, Nonterminal, was not found in name map.) (Residue 955: ALA, Nonterminal, was not found in name map.) (Residue 956: GLY, Nonterminal, was not found in name map.) (Residue 957: GLY, Nonterminal, was not found in name map.) (Residue 958: ARG, Nonterminal, was not found in name map.) (Residue 959: ASN, Nonterminal, was not found in name map.) (Residue 960: VAL, Nonterminal, was not found in name map.) (Residue 961: PRO, Nonterminal, was not found in name map.) (Residue 962: ILE, Nonterminal, was not found in name map.) (Residue 963: ALA, Nonterminal, was not found in name map.) (Residue 964: VAL, Nonterminal, was not found in name map.) (Residue 965: GLN, Nonterminal, was not found in name map.) (Residue 966: ALA, Nonterminal, was not found in name map.) (Residue 967: VAL, Nonterminal, was not found in name map.) (Residue 968: ALA, Nonterminal, was not found in name map.) (Residue 969: LYS, Nonterminal, was not found in name map.) (Residue 970: ALA, Nonterminal, was not found in name map.) (Residue 971: SER, Nonterminal, was not found in name map.) (Residue 972: ILE, Nonterminal, was not found in name map.) (Residue 973: ASP, Nonterminal, was not found in name map.) (Residue 974: GLN, Nonterminal, was not found in name map.) (Residue 975: SER, Nonterminal, was not found in name map.) (Residue 976: ARG, Nonterminal, was not found in name map.) (Residue 977: GLU, Nonterminal, was not found in name map.) (Residue 978: MET, Nonterminal, was not found in name map.) (Residue 979: LYS, Nonterminal, was not found in name map.) (Residue 980: TYR, Nonterminal, was not found in name map.) (Residue 981: GLN, Nonterminal, was not found in name map.) (Residue 982: SER, Nonterminal, was not found in name map.) (Residue 983: LEU, Nonterminal, was not found in name map.) (Residue 984: ASN, Nonterminal, was not found in name map.) (Residue 985: GLU, Nonterminal, was not found in name map.) (Residue 986: TYR, Nonterminal, was not found in name map.) (Residue 987: ARG, Nonterminal, was not found in name map.) (Residue 988: LYS, Nonterminal, was not found in name map.) (Residue 989: ARG, Nonterminal, was not found in name map.) (Residue 990: PHE, Nonterminal, was not found in name map.) (Residue 991: SER, Nonterminal, was not found in name map.) (Residue 992: LEU, Nonterminal, was not found in name map.) (Residue 993: LYS, Nonterminal, was not found in name map.) (Residue 994: PRO, Nonterminal, was not found in name map.) (Residue 995: TYR, Nonterminal, was not found in name map.) (Residue 996: THR, Nonterminal, was not found in name map.) (Residue 997: SER, Nonterminal, was not found in name map.) (Residue 998: PHE, Nonterminal, was not found in name map.) (Residue 999: GLU, Nonterminal, was not found in name map.) (Residue 1000: GLU, Nonterminal, was not found in name map.) (Residue 1001: LEU, Nonterminal, was not found in name map.) (Residue 1002: THR, Nonterminal, was not found in name map.) (Residue 1003: GLY, Nonterminal, was not found in name map.) (Residue 1004: GLU, Nonterminal, was not found in name map.) (Residue 1005: LYS, Nonterminal, was not found in name map.) (Residue 1006: GLU, Nonterminal, was not found in name map.) (Residue 1007: MET, Nonterminal, was not found in name map.) (Residue 1008: ALA, Nonterminal, was not found in name map.) (Residue 1009: ALA, Nonterminal, was not found in name map.) (Residue 1010: GLU, Nonterminal, was not found in name map.) (Residue 1011: LEU, Nonterminal, was not found in name map.) (Residue 1012: LYS, Nonterminal, was not found in name map.) (Residue 1013: ALA, Nonterminal, was not found in name map.) (Residue 1014: LEU, Nonterminal, was not found in name map.) (Residue 1015: TYR, Nonterminal, was not found in name map.) (Residue 1016: SER, Nonterminal, was not found in name map.) (Residue 1017: ASP, Nonterminal, was not found in name map.) (Residue 1018: ILE, Nonterminal, was not found in name map.) (Residue 1019: ASP, Nonterminal, was not found in name map.) (Residue 1020: VAL, Nonterminal, was not found in name map.) (Residue 1021: MET, Nonterminal, was not found in name map.) (Residue 1022: GLU, Nonterminal, was not found in name map.) (Residue 1023: LEU, Nonterminal, was not found in name map.) (Residue 1024: TYR, Nonterminal, was not found in name map.) (Residue 1025: PRO, Nonterminal, was not found in name map.) (Residue 1026: ALA, Nonterminal, was not found in name map.) (Residue 1027: LEU, Nonterminal, was not found in name map.) (Residue 1028: LEU, Nonterminal, was not found in name map.) (Residue 1029: VAL, Nonterminal, was not found in name map.) (Residue 1030: GLU, Nonterminal, was not found in name map.) (Residue 1031: LYS, Nonterminal, was not found in name map.) (Residue 1032: PRO, Nonterminal, was not found in name map.) (Residue 1033: ARG, Nonterminal, was not found in name map.) (Residue 1034: PRO, Nonterminal, was not found in name map.) (Residue 1035: ASP, Nonterminal, was not found in name map.) (Residue 1036: ALA, Nonterminal, was not found in name map.) (Residue 1037: ILE, Nonterminal, was not found in name map.) (Residue 1038: PHE, Nonterminal, was not found in name map.) (Residue 1039: GLY, Nonterminal, was not found in name map.) (Residue 1040: GLU, Nonterminal, was not found in name map.) (Residue 1041: THR, Nonterminal, was not found in name map.) (Residue 1042: MET, Nonterminal, was not found in name map.) (Residue 1043: VAL, Nonterminal, was not found in name map.) (Residue 1044: GLU, Nonterminal, was not found in name map.) (Residue 1045: LEU, Nonterminal, was not found in name map.) (Residue 1046: GLY, Nonterminal, was not found in name map.) (Residue 1047: ALA, Nonterminal, was not found in name map.) (Residue 1048: PRO, Nonterminal, was not found in name map.) (Residue 1049: PHE, Nonterminal, was not found in name map.) (Residue 1050: SER, Nonterminal, was not found in name map.) (Residue 1051: LEU, Nonterminal, was not found in name map.) (Residue 1052: LYS, Nonterminal, was not found in name map.) (Residue 1053: GLY, Nonterminal, was not found in name map.) (Residue 1054: LEU, Nonterminal, was not found in name map.) (Residue 1055: MET, Nonterminal, was not found in name map.) (Residue 1056: GLY, Nonterminal, was not found in name map.) (Residue 1057: ASN, Nonterminal, was not found in name map.) (Residue 1058: PRO, Nonterminal, was not found in name map.) (Residue 1059: ILE, Nonterminal, was not found in name map.) (Residue 1060: CYS, Nonterminal, was not found in name map.) (Residue 1061: SER, Nonterminal, was not found in name map.) (Residue 1062: PRO, Nonterminal, was not found in name map.) (Residue 1063: GLN, Nonterminal, was not found in name map.) (Residue 1064: TYR, Nonterminal, was not found in name map.) (Residue 1065: TRP, Nonterminal, was not found in name map.) (Residue 1066: LYS, Nonterminal, was not found in name map.) (Residue 1067: PRO, Nonterminal, was not found in name map.) (Residue 1068: SER, Nonterminal, was not found in name map.) (Residue 1069: THR, Nonterminal, was not found in name map.) (Residue 1070: PHE, Nonterminal, was not found in name map.) (Residue 1071: GLY, Nonterminal, was not found in name map.) (Residue 1072: GLY, Nonterminal, was not found in name map.) (Residue 1073: GLU, Nonterminal, was not found in name map.) (Residue 1074: VAL, Nonterminal, was not found in name map.) (Residue 1075: GLY, Nonterminal, was not found in name map.) (Residue 1076: PHE, Nonterminal, was not found in name map.) (Residue 1077: LYS, Nonterminal, was not found in name map.) (Residue 1078: ILE, Nonterminal, was not found in name map.) (Residue 1079: ILE, Nonterminal, was not found in name map.) (Residue 1080: ASN, Nonterminal, was not found in name map.) (Residue 1081: THR, Nonterminal, was not found in name map.) (Residue 1082: ALA, Nonterminal, was not found in name map.) (Residue 1083: SER, Nonterminal, was not found in name map.) (Residue 1084: ILE, Nonterminal, was not found in name map.) (Residue 1085: GLN, Nonterminal, was not found in name map.) (Residue 1086: SER, Nonterminal, was not found in name map.) (Residue 1087: LEU, Nonterminal, was not found in name map.) (Residue 1088: ILE, Nonterminal, was not found in name map.) (Residue 1089: CYX, Nonterminal, was not found in name map.) (Residue 1090: ASN, Nonterminal, was not found in name map.) (Residue 1091: ASN, Nonterminal, was not found in name map.) (Residue 1092: VAL, Nonterminal, was not found in name map.) (Residue 1093: LYS, Nonterminal, was not found in name map.) (Residue 1094: GLY, Nonterminal, was not found in name map.) (Residue 1095: CYX, Nonterminal, was not found in name map.) (Residue 1096: PRO, Nonterminal, was not found in name map.) (Residue 1097: PHE, Nonterminal, was not found in name map.) (Residue 1098: THR, Nonterminal, was not found in name map.) (Residue 1099: SER, Nonterminal, was not found in name map.) (Residue 1100: PHE, Nonterminal, was not found in name map.) (Residue 1101: ASN, Nonterminal, was not found in name map.) Mapped residue VAL, term: Terminal/last, seq. number: 1102 to: CVAL. (Residue 1103: ACD, Terminal/last, was not found in name map.) (Residue 1104: HEM, Terminal/last, was not found in name map.) (Residue 1105: ACD, Terminal/last, was not found in name map.) (Residue 1106: HEM, Terminal/last, was not found in name map.) (Residue 1107: AAN, Terminal/last, was not found in name map.) Joining NHIE - HIE Joining HIE - PRO Joining PRO - CYX Joining CYX - CYX Joining CYX - SER Joining SER - ASN Joining ASN - PRO Joining PRO - CYX Joining CYX - GLN Joining GLN - ASN Joining ASN - ARG Joining ARG - GLY Joining GLY - GLU Joining GLU - CYX Joining CYX - MET Joining MET - SER Joining SER - THR Joining THR - GLY Joining GLY - PHE Joining PHE - ASP Joining ASP - GLN Joining GLN - TYR Joining TYR - LYS Joining LYS - CYX Joining CYX - ASP Joining ASP - CYX Joining CYX - THR Joining THR - ARG Joining ARG - THR Joining THR - GLY Joining GLY - PHE Joining PHE - TYR Joining TYR - GLY Joining GLY - GLU Joining GLU - ASN Joining ASN - CYX Joining CYX - THR Joining THR - THR Joining THR - PRO Joining PRO - GLU Joining GLU - PHE Joining PHE - LEU Joining LEU - THR Joining THR - ARG Joining ARG - ILE Joining ILE - LYS Joining LYS - LEU Joining LEU - LEU Joining LEU - LEU Joining LEU - LYS Joining LYS - PRO Joining PRO - THR Joining THR - PRO Joining PRO - ASN Joining ASN - THR Joining THR - VAL Joining VAL - HIE Joining HIE - TYR Joining TYR - ILE Joining ILE - LEU Joining LEU - THR Joining THR - HIE Joining HIE - PHE Joining PHE - LYS Joining LYS - GLY Joining GLY - VAL Joining VAL - TRP Joining TRP - ASN Joining ASN - ILE Joining ILE - VAL Joining VAL - ASN Joining ASN - ASN Joining ASN - ILE Joining ILE - PRO Joining PRO - PHE Joining PHE - LEU Joining LEU - ARG Joining ARG - SER Joining SER - LEU Joining LEU - ILE Joining ILE - MET Joining MET - LYS Joining LYS - TYR Joining TYR - VAL Joining VAL - LEU Joining LEU - THR Joining THR - SER Joining SER - ARG Joining ARG - SER Joining SER - TYR Joining TYR - LEU Joining LEU - ILE Joining ILE - ASP Joining ASP - SER Joining SER - PRO Joining PRO - PRO Joining PRO - THR Joining THR - TYR Joining TYR - ASN Joining ASN - VAL Joining VAL - HIE Joining HIE - TYR Joining TYR - GLY Joining GLY - TYR Joining TYR - LYS Joining LYS - SER Joining SER - TRP Joining TRP - GLU Joining GLU - ALA Joining ALA - PHE Joining PHE - SER Joining SER - ASN Joining ASN - LEU Joining LEU - SER Joining SER - TYR Joining TYR - TYR Joining TYR - THR Joining THR - ARG Joining ARG - ALA Joining ALA - LEU Joining LEU - PRO Joining PRO - PRO Joining PRO - VAL Joining VAL - ALA Joining ALA - ASP Joining ASP - ASP Joining ASP - CYX Joining CYX - PRO Joining PRO - THR Joining THR - PRO Joining PRO - MET Joining MET - GLY Joining GLY - VAL Joining VAL - LYS Joining LYS - GLY Joining GLY - ASN Joining ASN - LYS Joining LYS - GLU Joining GLU - LEU Joining LEU - PRO Joining PRO - ASP Joining ASP - SER Joining SER - LYS Joining LYS - GLU Joining GLU - VAL Joining VAL - LEU Joining LEU - GLU Joining GLU - LYS Joining LYS - VAL Joining VAL - LEU Joining LEU - LEU Joining LEU - ARG Joining ARG - ARG Joining ARG - GLU Joining GLU - PHE Joining PHE - ILE Joining ILE - PRO Joining PRO - ASP Joining ASP - PRO Joining PRO - GLN Joining GLN - GLY Joining GLY - SER Joining SER - ASN Joining ASN - MET Joining MET - MET Joining MET - PHE Joining PHE - ALA Joining ALA - PHE Joining PHE - PHE Joining PHE - ALA Joining ALA - GLN Joining GLN - HIE Joining HIE - PHE Joining PHE - THR Joining THR - HIE Joining HIE - GLN Joining GLN - PHE Joining PHE - PHE Joining PHE - LYS Joining LYS - THR Joining THR - ASP Joining ASP - HIE Joining HIE - LYS Joining LYS - ARG Joining ARG - GLY Joining GLY - PRO Joining PRO - GLY Joining GLY - PHE Joining PHE - THR Joining THR - ARG Joining ARG - GLY Joining GLY - LEU Joining LEU - GLY Joining GLY - HIE Joining HIE - GLY Joining GLY - VAL Joining VAL - ASP Joining ASP - LEU Joining LEU - ASN Joining ASN - HIE Joining HIE - ILE Joining ILE - TYR Joining TYR - GLY Joining GLY - GLU Joining GLU - THR Joining THR - LEU Joining LEU - ASP Joining ASP - ARG Joining ARG - GLN Joining GLN - HIE Joining HIE - LYS Joining LYS - LEU Joining LEU - ARG Joining ARG - LEU Joining LEU - PHE Joining PHE - LYS Joining LYS - ASP Joining ASP - GLY Joining GLY - LYS Joining LYS - LEU Joining LEU - LYS Joining LYS - TYR Joining TYR - GLN Joining GLN - VAL Joining VAL - ILE Joining ILE - GLY Joining GLY - GLY Joining GLY - GLU Joining GLU - VAL Joining VAL - TYR Joining TYR - PRO Joining PRO - PRO Joining PRO - THR Joining THR - VAL Joining VAL - LYS Joining LYS - ASP Joining ASP - THR Joining THR - GLN Joining GLN - VAL Joining VAL - GLU Joining GLU - MET Joining MET - ILE Joining ILE - TYR Joining TYR - PRO Joining PRO - PRO Joining PRO - HIE Joining HIE - ILE Joining ILE - PRO Joining PRO - GLU Joining GLU - ASN Joining ASN - LEU Joining LEU - GLN Joining GLN - PHE Joining PHE - ALA Joining ALA - VAL Joining VAL - GLY Joining GLY - GLN Joining GLN - GLU Joining GLU - VAL Joining VAL - PHE Joining PHE - GLY Joining GLY - LEU Joining LEU - VAL Joining VAL - PRO Joining PRO - GLY Joining GLY - LEU Joining LEU - MET Joining MET - MET Joining MET - TYR Joining TYR - ALA Joining ALA - THR Joining THR - ILE Joining ILE - TRP Joining TRP - LEU Joining LEU - ARG Joining ARG - GLU Joining GLU - HIE Joining HIE - ASN Joining ASN - ARG Joining ARG - VAL Joining VAL - CYS Joining CYS - ASP Joining ASP - ILE Joining ILE - LEU Joining LEU - LYS Joining LYS - GLN Joining GLN - GLU Joining GLU - HIE Joining HIE - PRO Joining PRO - GLU Joining GLU - TRP Joining TRP - GLY Joining GLY - ASP Joining ASP - GLU Joining GLU - GLN Joining GLN - LEU Joining LEU - PHE Joining PHE - GLN Joining GLN - THR Joining THR - SER Joining SER - ARG Joining ARG - LEU Joining LEU - ILE Joining ILE - LEU Joining LEU - ILE Joining ILE - GLY Joining GLY - GLU Joining GLU - THR Joining THR - ILE Joining ILE - LYS Joining LYS - ILE Joining ILE - VAL Joining VAL - ILE Joining ILE - GLU Joining GLU - ASP Joining ASP - TYR Joining TYR - VAL Joining VAL - GLN Joining GLN - HIE Joining HIE - LEU Joining LEU - SER Joining SER - GLY Joining GLY - TYR Joining TYR - HIE Joining HIE - PHE Joining PHE - LYS Joining LYS - LEU Joining LEU - LYS Joining LYS - PHE Joining PHE - ASP Joining ASP - PRO Joining PRO - GLU Joining GLU - LEU Joining LEU - LEU Joining LEU - PHE Joining PHE - ASN Joining ASN - GLN Joining GLN - GLN Joining GLN - PHE Joining PHE - GLN Joining GLN - TYR Joining TYR - GLN Joining GLN - ASN Joining ASN - ARG Joining ARG - ILE Joining ILE - ALA Joining ALA - SER Joining SER - GLU Joining GLU - PHE Joining PHE - ASN Joining ASN - THR Joining THR - LEU Joining LEU - TYR Joining TYR - HIE Joining HIE - TRP Joining TRP - HID Joining HID - PRO Joining PRO - LEU Joining LEU - LEU Joining LEU - PRO Joining PRO - ASP Joining ASP - THR Joining THR - PHE Joining PHE - ASN Joining ASN - ILE Joining ILE - GLU Joining GLU - ASP Joining ASP - GLN Joining GLN - GLU Joining GLU - TYR Joining TYR - SER Joining SER - PHE Joining PHE - LYS Joining LYS - GLN Joining GLN - PHE Joining PHE - LEU Joining LEU - TYR Joining TYR - ASN Joining ASN - ASN Joining ASN - SER Joining SER - ILE Joining ILE - LEU Joining LEU - LEU Joining LEU - GLU Joining GLU - HIE Joining HIE - GLY Joining GLY - LEU Joining LEU - THR Joining THR - GLN Joining GLN - PHE Joining PHE - VAL Joining VAL - GLU Joining GLU - SER Joining SER - PHE Joining PHE - THR Joining THR - ARG Joining ARG - GLN Joining GLN - ILE Joining ILE - ALA Joining ALA - GLY Joining GLY - ARG Joining ARG - VAL Joining VAL - ALA Joining ALA - GLY Joining GLY - GLY Joining GLY - ARG Joining ARG - ASN Joining ASN - VAL Joining VAL - PRO Joining PRO - ILE Joining ILE - ALA Joining ALA - VAL Joining VAL - GLN Joining GLN - ALA Joining ALA - VAL Joining VAL - ALA Joining ALA - LYS Joining LYS - ALA Joining ALA - SER Joining SER - ILE Joining ILE - ASP Joining ASP - GLN Joining GLN - SER Joining SER - ARG Joining ARG - GLU Joining GLU - MET Joining MET - LYS Joining LYS - TYR Joining TYR - GLN Joining GLN - SER Joining SER - LEU Joining LEU - ASN Joining ASN - GLU Joining GLU - TYR Joining TYR - ARG Joining ARG - LYS Joining LYS - ARG Joining ARG - PHE Joining PHE - SER Joining SER - LEU Joining LEU - LYS Joining LYS - PRO Joining PRO - TYR Joining TYR - THR Joining THR - SER Joining SER - PHE Joining PHE - GLU Joining GLU - GLU Joining GLU - LEU Joining LEU - THR Joining THR - GLY Joining GLY - GLU Joining GLU - LYS Joining LYS - GLU Joining GLU - MET Joining MET - ALA Joining ALA - ALA Joining ALA - GLU Joining GLU - LEU Joining LEU - LYS Joining LYS - ALA Joining ALA - LEU Joining LEU - TYR Joining TYR - SER Joining SER - ASP Joining ASP - ILE Joining ILE - ASP Joining ASP - VAL Joining VAL - MET Joining MET - GLU Joining GLU - LEU Joining LEU - TYR Joining TYR - PRO Joining PRO - ALA Joining ALA - LEU Joining LEU - LEU Joining LEU - VAL Joining VAL - GLU Joining GLU - LYS Joining LYS - PRO Joining PRO - ARG Joining ARG - PRO Joining PRO - ASP Joining ASP - ALA Joining ALA - ILE Joining ILE - PHE Joining PHE - GLY Joining GLY - GLU Joining GLU - THR Joining THR - MET Joining MET - VAL Joining VAL - GLU Joining GLU - LEU Joining LEU - GLY Joining GLY - ALA Joining ALA - PRO Joining PRO - PHE Joining PHE - SER Joining SER - LEU Joining LEU - LYS Joining LYS - GLY Joining GLY - LEU Joining LEU - MET Joining MET - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - ILE Joining ILE - CYS Joining CYS - SER Joining SER - PRO Joining PRO - GLN Joining GLN - TYR Joining TYR - TRP Joining TRP - LYS Joining LYS - PRO Joining PRO - SER Joining SER - THR Joining THR - PHE Joining PHE - GLY Joining GLY - GLY Joining GLY - GLU Joining GLU - VAL Joining VAL - GLY Joining GLY - PHE Joining PHE - LYS Joining LYS - ILE Joining ILE - ILE Joining ILE - ASN Joining ASN - THR Joining THR - ALA Joining ALA - SER Joining SER - ILE Joining ILE - GLN Joining GLN - SER Joining SER - LEU Joining LEU - ILE Joining ILE - CYX Joining CYX - ASN Joining ASN - ASN Joining ASN - VAL Joining VAL - LYS Joining LYS - GLY Joining GLY - CYX Joining CYX - PRO Joining PRO - PHE Joining PHE - THR Joining THR - SER Joining SER - PHE Joining PHE - ASN Joining ASN - VAL Joining VAL - CGLN Joining NHIE - HIE Joining HIE - PRO Joining PRO - CYX Joining CYX - CYX Joining CYX - SER Joining SER - ASN Joining ASN - PRO Joining PRO - CYX Joining CYX - GLN Joining GLN - ASN Joining ASN - ARG Joining ARG - GLY Joining GLY - GLU Joining GLU - CYX Joining CYX - MET Joining MET - SER Joining SER - THR Joining THR - GLY Joining GLY - PHE Joining PHE - ASP Joining ASP - GLN Joining GLN - TYR Joining TYR - LYS Joining LYS - CYX Joining CYX - ASP Joining ASP - CYX Joining CYX - THR Joining THR - ARG Joining ARG - THR Joining THR - GLY Joining GLY - PHE Joining PHE - TYR Joining TYR - GLY Joining GLY - GLU Joining GLU - ASN Joining ASN - CYX Joining CYX - THR Joining THR - THR Joining THR - PRO Joining PRO - GLU Joining GLU - PHE Joining PHE - LEU Joining LEU - THR Joining THR - ARG Joining ARG - ILE Joining ILE - LYS Joining LYS - LEU Joining LEU - LEU Joining LEU - LEU Joining LEU - LYS Joining LYS - PRO Joining PRO - THR Joining THR - PRO Joining PRO - ASN Joining ASN - THR Joining THR - VAL Joining VAL - HIE Joining HIE - TYR Joining TYR - ILE Joining ILE - LEU Joining LEU - THR Joining THR - HIE Joining HIE - PHE Joining PHE - LYS Joining LYS - GLY Joining GLY - VAL Joining VAL - TRP Joining TRP - ASN Joining ASN - ILE Joining ILE - VAL Joining VAL - ASN Joining ASN - ASN Joining ASN - ILE Joining ILE - PRO Joining PRO - PHE Joining PHE - LEU Joining LEU - ARG Joining ARG - SER Joining SER - LEU Joining LEU - ILE Joining ILE - MET Joining MET - LYS Joining LYS - TYR Joining TYR - VAL Joining VAL - LEU Joining LEU - THR Joining THR - SER Joining SER - ARG Joining ARG - SER Joining SER - TYR Joining TYR - LEU Joining LEU - ILE Joining ILE - ASP Joining ASP - SER Joining SER - PRO Joining PRO - PRO Joining PRO - THR Joining THR - TYR Joining TYR - ASN Joining ASN - VAL Joining VAL - HIE Joining HIE - TYR Joining TYR - GLY Joining GLY - TYR Joining TYR - LYS Joining LYS - SER Joining SER - TRP Joining TRP - GLU Joining GLU - ALA Joining ALA - PHE Joining PHE - SER Joining SER - ASN Joining ASN - LEU Joining LEU - SER Joining SER - TYR Joining TYR - TYR Joining TYR - THR Joining THR - ARG Joining ARG - ALA Joining ALA - LEU Joining LEU - PRO Joining PRO - PRO Joining PRO - VAL Joining VAL - ALA Joining ALA - ASP Joining ASP - ASP Joining ASP - CYX Joining CYX - PRO Joining PRO - THR Joining THR - PRO Joining PRO - MET Joining MET - GLY Joining GLY - VAL Joining VAL - LYS Joining LYS - GLY Joining GLY - ASN Joining ASN - LYS Joining LYS - GLU Joining GLU - LEU Joining LEU - PRO Joining PRO - ASP Joining ASP - SER Joining SER - LYS Joining LYS - GLU Joining GLU - VAL Joining VAL - LEU Joining LEU - GLU Joining GLU - LYS Joining LYS - VAL Joining VAL - LEU Joining LEU - LEU Joining LEU - ARG Joining ARG - ARG Joining ARG - GLU Joining GLU - PHE Joining PHE - ILE Joining ILE - PRO Joining PRO - ASP Joining ASP - PRO Joining PRO - GLN Joining GLN - GLY Joining GLY - SER Joining SER - ASN Joining ASN - MET Joining MET - MET Joining MET - PHE Joining PHE - ALA Joining ALA - PHE Joining PHE - PHE Joining PHE - ALA Joining ALA - GLN Joining GLN - HIE Joining HIE - PHE Joining PHE - THR Joining THR - HIE Joining HIE - GLN Joining GLN - PHE Joining PHE - PHE Joining PHE - LYS Joining LYS - THR Joining THR - ASP Joining ASP - HIE Joining HIE - LYS Joining LYS - ARG Joining ARG - GLY Joining GLY - PRO Joining PRO - GLY Joining GLY - PHE Joining PHE - THR Joining THR - ARG Joining ARG - GLY Joining GLY - LEU Joining LEU - GLY Joining GLY - HIE Joining HIE - GLY Joining GLY - VAL Joining VAL - ASP Joining ASP - LEU Joining LEU - ASN Joining ASN - HIE Joining HIE - ILE Joining ILE - TYR Joining TYR - GLY Joining GLY - GLU Joining GLU - THR Joining THR - LEU Joining LEU - ASP Joining ASP - ARG Joining ARG - GLN Joining GLN - HIE Joining HIE - LYS Joining LYS - LEU Joining LEU - ARG Joining ARG - LEU Joining LEU - PHE Joining PHE - LYS Joining LYS - ASP Joining ASP - GLY Joining GLY - LYS Joining LYS - LEU Joining LEU - LYS Joining LYS - TYR Joining TYR - GLN Joining GLN - VAL Joining VAL - ILE Joining ILE - GLY Joining GLY - GLY Joining GLY - GLU Joining GLU - VAL Joining VAL - TYR Joining TYR - PRO Joining PRO - PRO Joining PRO - THR Joining THR - VAL Joining VAL - LYS Joining LYS - ASP Joining ASP - THR Joining THR - GLN Joining GLN - VAL Joining VAL - GLU Joining GLU - MET Joining MET - ILE Joining ILE - TYR Joining TYR - PRO Joining PRO - PRO Joining PRO - HIE Joining HIE - ILE Joining ILE - PRO Joining PRO - GLU Joining GLU - ASN Joining ASN - LEU Joining LEU - GLN Joining GLN - PHE Joining PHE - ALA Joining ALA - VAL Joining VAL - GLY Joining GLY - GLN Joining GLN - GLU Joining GLU - VAL Joining VAL - PHE Joining PHE - GLY Joining GLY - LEU Joining LEU - VAL Joining VAL - PRO Joining PRO - GLY Joining GLY - LEU Joining LEU - MET Joining MET - MET Joining MET - TYR Joining TYR - ALA Joining ALA - THR Joining THR - ILE Joining ILE - TRP Joining TRP - LEU Joining LEU - ARG Joining ARG - GLU Joining GLU - HIE Joining HIE - ASN Joining ASN - ARG Joining ARG - VAL Joining VAL - CYS Joining CYS - ASP Joining ASP - ILE Joining ILE - LEU Joining LEU - LYS Joining LYS - GLN Joining GLN - GLU Joining GLU - HIE Joining HIE - PRO Joining PRO - GLU Joining GLU - TRP Joining TRP - GLY Joining GLY - ASP Joining ASP - GLU Joining GLU - GLN Joining GLN - LEU Joining LEU - PHE Joining PHE - GLN Joining GLN - THR Joining THR - SER Joining SER - ARG Joining ARG - LEU Joining LEU - ILE Joining ILE - LEU Joining LEU - ILE Joining ILE - GLY Joining GLY - GLU Joining GLU - THR Joining THR - ILE Joining ILE - LYS Joining LYS - ILE Joining ILE - VAL Joining VAL - ILE Joining ILE - GLU Joining GLU - ASP Joining ASP - TYR Joining TYR - VAL Joining VAL - GLN Joining GLN - HIE Joining HIE - LEU Joining LEU - SER Joining SER - GLY Joining GLY - TYR Joining TYR - HIE Joining HIE - PHE Joining PHE - LYS Joining LYS - LEU Joining LEU - LYS Joining LYS - PHE Joining PHE - ASP Joining ASP - PRO Joining PRO - GLU Joining GLU - LEU Joining LEU - LEU Joining LEU - PHE Joining PHE - ASN Joining ASN - GLN Joining GLN - GLN Joining GLN - PHE Joining PHE - GLN Joining GLN - TYR Joining TYR - GLN Joining GLN - ASN Joining ASN - ARG Joining ARG - ILE Joining ILE - ALA Joining ALA - SER Joining SER - GLU Joining GLU - PHE Joining PHE - ASN Joining ASN - THR Joining THR - LEU Joining LEU - TYR Joining TYR - HIE Joining HIE - TRP Joining TRP - HID Joining HID - PRO Joining PRO - LEU Joining LEU - LEU Joining LEU - PRO Joining PRO - ASP Joining ASP - THR Joining THR - PHE Joining PHE - ASN Joining ASN - ILE Joining ILE - GLU Joining GLU - ASP Joining ASP - GLN Joining GLN - GLU Joining GLU - TYR Joining TYR - SER Joining SER - PHE Joining PHE - LYS Joining LYS - GLN Joining GLN - PHE Joining PHE - LEU Joining LEU - TYR Joining TYR - ASN Joining ASN - ASN Joining ASN - SER Joining SER - ILE Joining ILE - LEU Joining LEU - LEU Joining LEU - GLU Joining GLU - HIE Joining HIE - GLY Joining GLY - LEU Joining LEU - THR Joining THR - GLN Joining GLN - PHE Joining PHE - VAL Joining VAL - GLU Joining GLU - SER Joining SER - PHE Joining PHE - THR Joining THR - ARG Joining ARG - GLN Joining GLN - ILE Joining ILE - ALA Joining ALA - GLY Joining GLY - ARG Joining ARG - VAL Joining VAL - ALA Joining ALA - GLY Joining GLY - GLY Joining GLY - ARG Joining ARG - ASN Joining ASN - VAL Joining VAL - PRO Joining PRO - ILE Joining ILE - ALA Joining ALA - VAL Joining VAL - GLN Joining GLN - ALA Joining ALA - VAL Joining VAL - ALA Joining ALA - LYS Joining LYS - ALA Joining ALA - SER Joining SER - ILE Joining ILE - ASP Joining ASP - GLN Joining GLN - SER Joining SER - ARG Joining ARG - GLU Joining GLU - MET Joining MET - LYS Joining LYS - TYR Joining TYR - GLN Joining GLN - SER Joining SER - LEU Joining LEU - ASN Joining ASN - GLU Joining GLU - TYR Joining TYR - ARG Joining ARG - LYS Joining LYS - ARG Joining ARG - PHE Joining PHE - SER Joining SER - LEU Joining LEU - LYS Joining LYS - PRO Joining PRO - TYR Joining TYR - THR Joining THR - SER Joining SER - PHE Joining PHE - GLU Joining GLU - GLU Joining GLU - LEU Joining LEU - THR Joining THR - GLY Joining GLY - GLU Joining GLU - LYS Joining LYS - GLU Joining GLU - MET Joining MET - ALA Joining ALA - ALA Joining ALA - GLU Joining GLU - LEU Joining LEU - LYS Joining LYS - ALA Joining ALA - LEU Joining LEU - TYR Joining TYR - SER Joining SER - ASP Joining ASP - ILE Joining ILE - ASP Joining ASP - VAL Joining VAL - MET Joining MET - GLU Joining GLU - LEU Joining LEU - TYR Joining TYR - PRO Joining PRO - ALA Joining ALA - LEU Joining LEU - LEU Joining LEU - VAL Joining VAL - GLU Joining GLU - LYS Joining LYS - PRO Joining PRO - ARG Joining ARG - PRO Joining PRO - ASP Joining ASP - ALA Joining ALA - ILE Joining ILE - PHE Joining PHE - GLY Joining GLY - GLU Joining GLU - THR Joining THR - MET Joining MET - VAL Joining VAL - GLU Joining GLU - LEU Joining LEU - GLY Joining GLY - ALA Joining ALA - PRO Joining PRO - PHE Joining PHE - SER Joining SER - LEU Joining LEU - LYS Joining LYS - GLY Joining GLY - LEU Joining LEU - MET Joining MET - GLY Joining GLY - ASN Joining ASN - PRO Joining PRO - ILE Joining ILE - CYS Joining CYS - SER Joining SER - PRO Joining PRO - GLN Joining GLN - TYR Joining TYR - TRP Joining TRP - LYS Joining LYS - PRO Joining PRO - SER Joining SER - THR Joining THR - PHE Joining PHE - GLY Joining GLY - GLY Joining GLY - GLU Joining GLU - VAL Joining VAL - GLY Joining GLY - PHE Joining PHE - LYS Joining LYS - ILE Joining ILE - ILE Joining ILE - ASN Joining ASN - THR Joining THR - ALA Joining ALA - SER Joining SER - ILE Joining ILE - GLN Joining GLN - SER Joining SER - LEU Joining LEU - ILE Joining ILE - CYX Joining CYX - ASN Joining ASN - ASN Joining ASN - VAL Joining VAL - LYS Joining LYS - GLY Joining GLY - CYX Joining CYX - PRO Joining PRO - PHE Joining PHE - THR Joining THR - SER Joining SER - PHE Joining PHE - ASN Joining ASN - CVAL total atoms in file: 9110 Leap added 8908 missing atoms according to residue templates: 8908 H / lone pairs > savepdb p cox2_aanpoxbH.pdb Writing pdb file: cox2_aanpoxbH.pdb Converting N-terminal residue name to PDB format: NHIE -> HIE Converting C-terminal residue name to PDB format: CGLN -> GLN Converting N-terminal residue name to PDB format: NHIE -> HIE Converting C-terminal residue name to PDB format: CVAL -> VAL > charge p Total unperturbed charge: -4.200061 Total perturbed charge: -4.200061 > addions p K+ 0 4 K+ ions required to neutralize. Adding 4 counter ions to "p" using 1A grid Total solute charge: -4.20 Max atom radius: 2.00 Grid extends from solute vdw + 1.71 to 7.71 Box: enclosing: -53.86 -58.85 -46.11 50.37 50.41 44.98 sized: 74.14 69.15 81.89 edge: 128.00 Resolution: 1.00 Angstrom. Tree depth: 7 grid build: 1 sec Volume = 7.46% of box, grid points 156497 (no solvent present) Calculating grid charges charges: 67 sec Placed K+ in p at (-2.86, -48.85, -4.11). Placed K+ in p at (21.14, 36.15, 24.89). Placed K+ in p at (15.14, -15.85, -27.11). Placed K+ in p at (26.14, 40.15, 14.89). Done adding ions. > solvateoct p TIP3PBOX 15.0 (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using 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1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for FE) (using default radius 1.500000 for FE) Scaling up box by a factor of 1.215335 to meet diagonal cut criterion Solute vdw bounding box: 71.208 101.650 83.196 Total bounding box for atom centers: 138.110 138.110 138.110 (box expansion for 'iso' is 48.1%) Solvent unit box: 18.774 18.774 18.774 The number of boxes: x= 8 y= 8 z= 8 Adding box at: x=0 y=0 z=0 Center of solvent box is: 65.710222, 65.710222, 65.710222 Adding box at: x=0 y=0 z=1 Center of solvent box is: 65.710222, 65.710222, 46.935873 Adding box at: x=0 y=0 z=2 Center of solvent box is: 65.710222, 65.710222, 28.161524 Adding box at: x=0 y=0 z=3 Center of solvent box is: 65.710222, 65.710222, 9.387175 Adding box at: x=0 y=0 z=4 Center of solvent box is: 65.710222, 65.710222, -9.387175 Adding box at: x=0 y=0 z=5 Center of solvent box is: 65.710222, 65.710222, -28.161524 Adding box at: x=0 y=0 z=6 Center of solvent box is: 65.710222, 65.710222, -46.935873 Adding box at: x=0 y=0 z=7 Center of solvent box is: 65.710222, 65.710222, -65.710222 Adding box at: x=0 y=1 z=0 Center of solvent box is: 65.710222, 46.935873, 65.710222 Adding box at: x=0 y=1 z=1 Center of solvent box is: 65.710222, 46.935873, 46.935873 Adding box at: x=0 y=1 z=2 Center of solvent box is: 65.710222, 46.935873, 28.161524 Adding box at: x=0 y=1 z=3 Center of solvent box is: 65.710222, 46.935873, 9.387175 Adding box at: x=0 y=1 z=4 Center of solvent box is: 65.710222, 46.935873, -9.387175 Adding box at: x=0 y=1 z=5 Center of solvent box is: 65.710222, 46.935873, -28.161524 Adding box at: x=0 y=1 z=6 Center of solvent box is: 65.710222, 46.935873, -46.935873 Adding box at: x=0 y=1 z=7 Center of solvent box is: 65.710222, 46.935873, -65.710222 Adding box at: x=0 y=2 z=0 Center of solvent box is: 65.710222, 28.161524, 65.710222 Adding box at: x=0 y=2 z=1 Center of solvent box is: 65.710222, 28.161524, 46.935873 Adding box at: x=0 y=2 z=2 Center of solvent box is: 65.710222, 28.161524, 28.161524 Adding box at: x=0 y=2 z=3 Center of solvent box is: 65.710222, 28.161524, 9.387175 Adding box at: x=0 y=2 z=4 Center of solvent box is: 65.710222, 28.161524, -9.387175 Adding box at: x=0 y=2 z=5 Center of solvent box is: 65.710222, 28.161524, -28.161524 Adding box at: x=0 y=2 z=6 Center of solvent box is: 65.710222, 28.161524, -46.935873 Adding box at: x=0 y=2 z=7 Center of solvent box is: 65.710222, 28.161524, -65.710222 Adding box at: x=0 y=3 z=0 Center of solvent box is: 65.710222, 9.387175, 65.710222 Adding box at: x=0 y=3 z=1 Center of solvent box is: 65.710222, 9.387175, 46.935873 Adding box at: x=0 y=3 z=2 Center of solvent box is: 65.710222, 9.387175, 28.161524 Adding box at: x=0 y=3 z=3 Center of solvent box is: 65.710222, 9.387175, 9.387175 Adding box at: x=0 y=3 z=4 Center of solvent box is: 65.710222, 9.387175, -9.387175 Adding box at: x=0 y=3 z=5 Center of solvent box is: 65.710222, 9.387175, -28.161524 Adding box at: x=0 y=3 z=6 Center of solvent box is: 65.710222, 9.387175, -46.935873 Adding box at: x=0 y=3 z=7 Center of solvent box is: 65.710222, 9.387175, -65.710222 Adding box at: x=0 y=4 z=0 Center of solvent box is: 65.710222, -9.387175, 65.710222 Adding box at: x=0 y=4 z=1 Center of solvent box is: 65.710222, -9.387175, 46.935873 Adding box at: x=0 y=4 z=2 Center of solvent box is: 65.710222, -9.387175, 28.161524 Adding box at: x=0 y=4 z=3 Center of solvent box is: 65.710222, -9.387175, 9.387175 Adding box at: x=0 y=4 z=4 Center of solvent box is: 65.710222, -9.387175, -9.387175 Adding box at: x=0 y=4 z=5 Center of solvent box is: 65.710222, -9.387175, -28.161524 Adding box at: x=0 y=4 z=6 Center of solvent box is: 65.710222, -9.387175, -46.935873 Adding box at: x=0 y=4 z=7 Center of solvent box is: 65.710222, -9.387175, -65.710222 Adding box at: x=0 y=5 z=0 Center of solvent box is: 65.710222, -28.161524, 65.710222 Adding box at: x=0 y=5 z=1 Center of solvent box is: 65.710222, -28.161524, 46.935873 Adding box at: x=0 y=5 z=2 Center of solvent box is: 65.710222, -28.161524, 28.161524 Adding box at: x=0 y=5 z=3 Center of solvent box is: 65.710222, -28.161524, 9.387175 Adding box at: x=0 y=5 z=4 Center of solvent box is: 65.710222, -28.161524, -9.387175 Adding box at: x=0 y=5 z=5 Center of solvent box is: 65.710222, -28.161524, -28.161524 Adding box at: x=0 y=5 z=6 Center of solvent box is: 65.710222, -28.161524, -46.935873 Adding box at: x=0 y=5 z=7 Center of solvent box is: 65.710222, -28.161524, -65.710222 Adding box at: x=0 y=6 z=0 Center of solvent box is: 65.710222, -46.935873, 65.710222 Adding box at: x=0 y=6 z=1 Center of solvent box is: 65.710222, -46.935873, 46.935873 Adding box at: x=0 y=6 z=2 Center of solvent box is: 65.710222, -46.935873, 28.161524 Adding box at: x=0 y=6 z=3 Center of solvent box is: 65.710222, -46.935873, 9.387175 Adding box at: x=0 y=6 z=4 Center of solvent box is: 65.710222, -46.935873, -9.387175 Adding box at: x=0 y=6 z=5 Center of solvent box is: 65.710222, -46.935873, -28.161524 Adding box at: x=0 y=6 z=6 Center of solvent box is: 65.710222, -46.935873, -46.935873 Adding box at: x=0 y=6 z=7 Center of solvent box is: 65.710222, -46.935873, -65.710222 Adding box at: x=0 y=7 z=0 Center of solvent box is: 65.710222, -65.710222, 65.710222 Adding box at: x=0 y=7 z=1 Center of solvent box is: 65.710222, -65.710222, 46.935873 Adding box at: x=0 y=7 z=2 Center of solvent box is: 65.710222, -65.710222, 28.161524 Adding box at: x=0 y=7 z=3 Center of solvent box is: 65.710222, -65.710222, 9.387175 Adding box at: x=0 y=7 z=4 Center of solvent box is: 65.710222, -65.710222, -9.387175 Adding box at: x=0 y=7 z=5 Center of solvent box is: 65.710222, -65.710222, -28.161524 Adding box at: x=0 y=7 z=6 Center of solvent box is: 65.710222, -65.710222, -46.935873 Adding box at: x=0 y=7 z=7 Center of solvent box is: 65.710222, -65.710222, -65.710222 Adding box at: x=1 y=0 z=0 Center of solvent box is: 46.935873, 65.710222, 65.710222 Adding box at: x=1 y=0 z=1 Center of solvent box is: 46.935873, 65.710222, 46.935873 Adding box at: x=1 y=0 z=2 Center of solvent box is: 46.935873, 65.710222, 28.161524 Adding box at: x=1 y=0 z=3 Center of solvent box is: 46.935873, 65.710222, 9.387175 Adding box at: x=1 y=0 z=4 Center of solvent box is: 46.935873, 65.710222, -9.387175 Adding box at: x=1 y=0 z=5 Center of solvent box is: 46.935873, 65.710222, -28.161524 Adding box at: x=1 y=0 z=6 Center of solvent box is: 46.935873, 65.710222, -46.935873 Adding box at: x=1 y=0 z=7 Center of solvent box is: 46.935873, 65.710222, -65.710222 Adding box at: x=1 y=1 z=0 Center of solvent box is: 46.935873, 46.935873, 65.710222 Adding box at: x=1 y=1 z=1 Center of solvent box is: 46.935873, 46.935873, 46.935873 Adding box at: x=1 y=1 z=2 Center of solvent box is: 46.935873, 46.935873, 28.161524 Adding box at: x=1 y=1 z=3 Center of solvent box is: 46.935873, 46.935873, 9.387175 Adding box at: x=1 y=1 z=4 Center of solvent box is: 46.935873, 46.935873, -9.387175 Adding box at: x=1 y=1 z=5 Center of solvent box is: 46.935873, 46.935873, -28.161524 Adding box at: x=1 y=1 z=6 Center of solvent box is: 46.935873, 46.935873, -46.935873 Adding box at: x=1 y=1 z=7 Center of solvent box is: 46.935873, 46.935873, -65.710222 Adding box at: x=1 y=2 z=0 Center of solvent box is: 46.935873, 28.161524, 65.710222 Adding box at: x=1 y=2 z=1 Center of solvent box is: 46.935873, 28.161524, 46.935873 Adding box at: x=1 y=2 z=2 Center of solvent box is: 46.935873, 28.161524, 28.161524 Adding box at: x=1 y=2 z=3 Center of solvent box is: 46.935873, 28.161524, 9.387175 Adding box at: x=1 y=2 z=4 Center of solvent box is: 46.935873, 28.161524, -9.387175 Adding box at: x=1 y=2 z=5 Center of solvent box is: 46.935873, 28.161524, -28.161524 Adding box at: x=1 y=2 z=6 Center of solvent box is: 46.935873, 28.161524, -46.935873 Adding box at: x=1 y=2 z=7 Center of solvent box is: 46.935873, 28.161524, -65.710222 Adding box at: x=1 y=3 z=0 Center of solvent box is: 46.935873, 9.387175, 65.710222 Adding box at: x=1 y=3 z=1 Center of solvent box is: 46.935873, 9.387175, 46.935873 Adding box at: x=1 y=3 z=2 Center of solvent box is: 46.935873, 9.387175, 28.161524 Adding box at: x=1 y=3 z=3 Center of solvent box is: 46.935873, 9.387175, 9.387175 Adding box at: x=1 y=3 z=4 Center of solvent box is: 46.935873, 9.387175, -9.387175 Adding box at: x=1 y=3 z=5 Center of solvent box is: 46.935873, 9.387175, -28.161524 Adding box at: x=1 y=3 z=6 Center of solvent box is: 46.935873, 9.387175, -46.935873 Adding box at: x=1 y=3 z=7 Center of solvent box is: 46.935873, 9.387175, -65.710222 Adding box at: x=1 y=4 z=0 Center of solvent box is: 46.935873, -9.387175, 65.710222 Adding box at: x=1 y=4 z=1 Center of solvent box is: 46.935873, -9.387175, 46.935873 Adding box at: x=1 y=4 z=2 Center of solvent box is: 46.935873, -9.387175, 28.161524 Adding box at: x=1 y=4 z=3 Center of solvent box is: 46.935873, -9.387175, 9.387175 Adding box at: x=1 y=4 z=4 Center of solvent box is: 46.935873, -9.387175, -9.387175 Adding box at: x=1 y=4 z=5 Center of solvent box is: 46.935873, -9.387175, -28.161524 Adding box at: x=1 y=4 z=6 Center of solvent box is: 46.935873, -9.387175, -46.935873 Adding box at: x=1 y=4 z=7 Center of solvent box is: 46.935873, -9.387175, -65.710222 Adding box at: x=1 y=5 z=0 Center of solvent box is: 46.935873, -28.161524, 65.710222 Adding box at: x=1 y=5 z=1 Center of solvent box is: 46.935873, -28.161524, 46.935873 Adding box at: x=1 y=5 z=2 Center of solvent box is: 46.935873, -28.161524, 28.161524 Adding box at: x=1 y=5 z=3 Center of solvent box is: 46.935873, -28.161524, 9.387175 Adding box at: x=1 y=5 z=4 Center of solvent box is: 46.935873, -28.161524, -9.387175 Adding box at: x=1 y=5 z=5 Center of solvent box is: 46.935873, -28.161524, -28.161524 Adding box at: x=1 y=5 z=6 Center of solvent box is: 46.935873, -28.161524, -46.935873 Adding box at: x=1 y=5 z=7 Center of solvent box is: 46.935873, -28.161524, -65.710222 Adding box at: x=1 y=6 z=0 Center of solvent box is: 46.935873, -46.935873, 65.710222 Adding box at: x=1 y=6 z=1 Center of solvent box is: 46.935873, -46.935873, 46.935873 Adding box at: x=1 y=6 z=2 Center of solvent box is: 46.935873, -46.935873, 28.161524 Adding box at: x=1 y=6 z=3 Center of solvent box is: 46.935873, -46.935873, 9.387175 Adding box at: x=1 y=6 z=4 Center of solvent box is: 46.935873, -46.935873, -9.387175 Adding box at: x=1 y=6 z=5 Center of solvent box is: 46.935873, -46.935873, -28.161524 Adding box at: x=1 y=6 z=6 Center of solvent box is: 46.935873, -46.935873, -46.935873 Adding box at: x=1 y=6 z=7 Center of solvent box is: 46.935873, -46.935873, -65.710222 Adding box at: x=1 y=7 z=0 Center of solvent box is: 46.935873, -65.710222, 65.710222 Adding box at: x=1 y=7 z=1 Center of solvent box is: 46.935873, -65.710222, 46.935873 Adding box at: x=1 y=7 z=2 Center of solvent box is: 46.935873, -65.710222, 28.161524 Adding box at: x=1 y=7 z=3 Center of solvent box is: 46.935873, -65.710222, 9.387175 Adding box at: x=1 y=7 z=4 Center of solvent box is: 46.935873, -65.710222, -9.387175 Adding box at: x=1 y=7 z=5 Center of solvent box is: 46.935873, -65.710222, -28.161524 Adding box at: x=1 y=7 z=6 Center of solvent box is: 46.935873, -65.710222, -46.935873 Adding box at: x=1 y=7 z=7 Center of solvent box is: 46.935873, -65.710222, -65.710222 Adding box at: x=2 y=0 z=0 Center of solvent box is: 28.161524, 65.710222, 65.710222 Adding box at: x=2 y=0 z=1 Center of solvent box is: 28.161524, 65.710222, 46.935873 Adding box at: x=2 y=0 z=2 Center of solvent box is: 28.161524, 65.710222, 28.161524 Adding box at: x=2 y=0 z=3 Center of solvent box is: 28.161524, 65.710222, 9.387175 Adding box at: x=2 y=0 z=4 Center of solvent box is: 28.161524, 65.710222, -9.387175 Adding box at: x=2 y=0 z=5 Center of solvent box is: 28.161524, 65.710222, -28.161524 Adding box at: x=2 y=0 z=6 Center of solvent box is: 28.161524, 65.710222, -46.935873 Adding box at: x=2 y=0 z=7 Center of solvent box is: 28.161524, 65.710222, -65.710222 Adding box at: x=2 y=1 z=0 Center of solvent box is: 28.161524, 46.935873, 65.710222 Adding box at: x=2 y=1 z=1 Center of solvent box is: 28.161524, 46.935873, 46.935873 Adding box at: x=2 y=1 z=2 Center of solvent box is: 28.161524, 46.935873, 28.161524 Adding box at: x=2 y=1 z=3 Center of solvent box is: 28.161524, 46.935873, 9.387175 Adding box at: x=2 y=1 z=4 Center of solvent box is: 28.161524, 46.935873, -9.387175 Adding box at: x=2 y=1 z=5 Center of solvent box is: 28.161524, 46.935873, -28.161524 Adding box at: x=2 y=1 z=6 Center of solvent box is: 28.161524, 46.935873, -46.935873 Adding box at: x=2 y=1 z=7 Center of solvent box is: 28.161524, 46.935873, -65.710222 Adding box at: x=2 y=2 z=0 Center of solvent box is: 28.161524, 28.161524, 65.710222 Adding box at: x=2 y=2 z=1 Center of solvent box is: 28.161524, 28.161524, 46.935873 Adding box at: x=2 y=2 z=2 Center of solvent box is: 28.161524, 28.161524, 28.161524 Adding box at: x=2 y=2 z=3 Center of solvent box is: 28.161524, 28.161524, 9.387175 Adding box at: x=2 y=2 z=4 Center of solvent box is: 28.161524, 28.161524, -9.387175 Adding box at: x=2 y=2 z=5 Center of solvent box is: 28.161524, 28.161524, -28.161524 Adding box at: x=2 y=2 z=6 Center of solvent box is: 28.161524, 28.161524, -46.935873 Adding box at: x=2 y=2 z=7 Center of solvent box is: 28.161524, 28.161524, -65.710222 Adding box at: x=2 y=3 z=0 Center of solvent box is: 28.161524, 9.387175, 65.710222 Adding box at: x=2 y=3 z=1 Center of solvent box is: 28.161524, 9.387175, 46.935873 Adding box at: x=2 y=3 z=2 Center of solvent box is: 28.161524, 9.387175, 28.161524 Adding box at: x=2 y=3 z=3 Center of solvent box is: 28.161524, 9.387175, 9.387175 Adding box at: x=2 y=3 z=4 Center of solvent box is: 28.161524, 9.387175, -9.387175 Adding box at: x=2 y=3 z=5 Center of solvent box is: 28.161524, 9.387175, -28.161524 Adding box at: x=2 y=3 z=6 Center of solvent box is: 28.161524, 9.387175, -46.935873 Adding box at: x=2 y=3 z=7 Center of solvent box is: 28.161524, 9.387175, -65.710222 Adding box at: x=2 y=4 z=0 Center of solvent box is: 28.161524, -9.387175, 65.710222 Adding box at: x=2 y=4 z=1 Center of solvent box is: 28.161524, -9.387175, 46.935873 Adding box at: x=2 y=4 z=2 Center of solvent box is: 28.161524, -9.387175, 28.161524 Adding box at: x=2 y=4 z=3 Center of solvent box is: 28.161524, -9.387175, 9.387175 Adding box at: x=2 y=4 z=4 Center of solvent box is: 28.161524, -9.387175, -9.387175 Adding box at: x=2 y=4 z=5 Center of solvent box is: 28.161524, -9.387175, -28.161524 Adding box at: x=2 y=4 z=6 Center of solvent box is: 28.161524, -9.387175, -46.935873 Adding box at: x=2 y=4 z=7 Center of solvent box is: 28.161524, -9.387175, -65.710222 Adding box at: x=2 y=5 z=0 Center of solvent box is: 28.161524, -28.161524, 65.710222 Adding box at: x=2 y=5 z=1 Center of solvent box is: 28.161524, -28.161524, 46.935873 Adding box at: x=2 y=5 z=2 Center of solvent box is: 28.161524, -28.161524, 28.161524 Adding box at: x=2 y=5 z=3 Center of solvent box is: 28.161524, -28.161524, 9.387175 Adding box at: x=2 y=5 z=4 Center of solvent box is: 28.161524, -28.161524, -9.387175 Adding box at: x=2 y=5 z=5 Center of solvent box is: 28.161524, -28.161524, -28.161524 Adding box at: x=2 y=5 z=6 Center of solvent box is: 28.161524, -28.161524, -46.935873 Adding box at: x=2 y=5 z=7 Center of solvent box is: 28.161524, -28.161524, -65.710222 Adding box at: x=2 y=6 z=0 Center of solvent box is: 28.161524, -46.935873, 65.710222 Adding box at: x=2 y=6 z=1 Center of solvent box is: 28.161524, -46.935873, 46.935873 Adding box at: x=2 y=6 z=2 Center of solvent box is: 28.161524, -46.935873, 28.161524 Adding box at: x=2 y=6 z=3 Center of solvent box is: 28.161524, -46.935873, 9.387175 Adding box at: x=2 y=6 z=4 Center of solvent box is: 28.161524, -46.935873, -9.387175 Adding box at: x=2 y=6 z=5 Center of solvent box is: 28.161524, -46.935873, -28.161524 Adding box at: x=2 y=6 z=6 Center of solvent box is: 28.161524, -46.935873, -46.935873 Adding box at: x=2 y=6 z=7 Center of solvent box is: 28.161524, -46.935873, -65.710222 Adding box at: x=2 y=7 z=0 Center of solvent box is: 28.161524, -65.710222, 65.710222 Adding box at: x=2 y=7 z=1 Center of solvent box is: 28.161524, -65.710222, 46.935873 Adding box at: x=2 y=7 z=2 Center of solvent box is: 28.161524, -65.710222, 28.161524 Adding box at: x=2 y=7 z=3 Center of solvent box is: 28.161524, -65.710222, 9.387175 Adding box at: x=2 y=7 z=4 Center of solvent box is: 28.161524, -65.710222, -9.387175 Adding box at: x=2 y=7 z=5 Center of solvent box is: 28.161524, -65.710222, -28.161524 Adding box at: x=2 y=7 z=6 Center of solvent box is: 28.161524, -65.710222, -46.935873 Adding box at: x=2 y=7 z=7 Center of solvent box is: 28.161524, -65.710222, -65.710222 Adding box at: x=3 y=0 z=0 Center of solvent box is: 9.387175, 65.710222, 65.710222 Adding box at: x=3 y=0 z=1 Center of solvent box is: 9.387175, 65.710222, 46.935873 Adding box at: x=3 y=0 z=2 Center of solvent box is: 9.387175, 65.710222, 28.161524 Adding box at: x=3 y=0 z=3 Center of solvent box is: 9.387175, 65.710222, 9.387175 Adding box at: x=3 y=0 z=4 Center of solvent box is: 9.387175, 65.710222, -9.387175 Adding box at: x=3 y=0 z=5 Center of solvent box is: 9.387175, 65.710222, -28.161524 Adding box at: x=3 y=0 z=6 Center of solvent box is: 9.387175, 65.710222, -46.935873 Adding box at: x=3 y=0 z=7 Center of solvent box is: 9.387175, 65.710222, -65.710222 Adding box at: x=3 y=1 z=0 Center of solvent box is: 9.387175, 46.935873, 65.710222 Adding box at: x=3 y=1 z=1 Center of solvent box is: 9.387175, 46.935873, 46.935873 Adding box at: x=3 y=1 z=2 Center of solvent box is: 9.387175, 46.935873, 28.161524 Adding box at: x=3 y=1 z=3 Center of solvent box is: 9.387175, 46.935873, 9.387175 Adding box at: x=3 y=1 z=4 Center of solvent box is: 9.387175, 46.935873, -9.387175 Adding box at: x=3 y=1 z=5 Center of solvent box is: 9.387175, 46.935873, -28.161524 Adding box at: x=3 y=1 z=6 Center of solvent box is: 9.387175, 46.935873, -46.935873 Adding box at: x=3 y=1 z=7 Center of solvent box is: 9.387175, 46.935873, -65.710222 Adding box at: x=3 y=2 z=0 Center of solvent box is: 9.387175, 28.161524, 65.710222 Adding box at: x=3 y=2 z=1 Center of solvent box is: 9.387175, 28.161524, 46.935873 Adding box at: x=3 y=2 z=2 Center of solvent box is: 9.387175, 28.161524, 28.161524 Adding box at: x=3 y=2 z=3 Center of solvent box is: 9.387175, 28.161524, 9.387175 Adding box at: x=3 y=2 z=4 Center of solvent box is: 9.387175, 28.161524, -9.387175 Adding box at: x=3 y=2 z=5 Center of solvent box is: 9.387175, 28.161524, -28.161524 Adding box at: x=3 y=2 z=6 Center of solvent box is: 9.387175, 28.161524, -46.935873 Adding box at: x=3 y=2 z=7 Center of solvent box is: 9.387175, 28.161524, -65.710222 Adding box at: x=3 y=3 z=0 Center of solvent box is: 9.387175, 9.387175, 65.710222 Adding box at: x=3 y=3 z=1 Center of solvent box is: 9.387175, 9.387175, 46.935873 Adding box at: x=3 y=3 z=2 Center of solvent box is: 9.387175, 9.387175, 28.161524 Adding box at: x=3 y=3 z=3 Center of solvent box is: 9.387175, 9.387175, 9.387175 Adding box at: x=3 y=3 z=4 Center of solvent box is: 9.387175, 9.387175, -9.387175 Adding box at: x=3 y=3 z=5 Center of solvent box is: 9.387175, 9.387175, -28.161524 Adding box at: x=3 y=3 z=6 Center of solvent box is: 9.387175, 9.387175, -46.935873 Adding box at: x=3 y=3 z=7 Center of solvent box is: 9.387175, 9.387175, -65.710222 Adding box at: x=3 y=4 z=0 Center of solvent box is: 9.387175, -9.387175, 65.710222 Adding box at: x=3 y=4 z=1 Center of solvent box is: 9.387175, -9.387175, 46.935873 Adding box at: x=3 y=4 z=2 Center of solvent box is: 9.387175, -9.387175, 28.161524 Adding box at: x=3 y=4 z=3 Center of solvent box is: 9.387175, -9.387175, 9.387175 Adding box at: x=3 y=4 z=4 Center of solvent box is: 9.387175, -9.387175, -9.387175 Adding box at: x=3 y=4 z=5 Center of solvent box is: 9.387175, -9.387175, -28.161524 Adding box at: x=3 y=4 z=6 Center of solvent box is: 9.387175, -9.387175, -46.935873 Adding box at: x=3 y=4 z=7 Center of solvent box is: 9.387175, -9.387175, -65.710222 Adding box at: x=3 y=5 z=0 Center of solvent box is: 9.387175, -28.161524, 65.710222 Adding box at: x=3 y=5 z=1 Center of solvent box is: 9.387175, -28.161524, 46.935873 Adding box at: x=3 y=5 z=2 Center of solvent box is: 9.387175, -28.161524, 28.161524 Adding box at: x=3 y=5 z=3 Center of solvent box is: 9.387175, -28.161524, 9.387175 Adding box at: x=3 y=5 z=4 Center of solvent box is: 9.387175, -28.161524, -9.387175 Adding box at: x=3 y=5 z=5 Center of solvent box is: 9.387175, -28.161524, -28.161524 Adding box at: x=3 y=5 z=6 Center of solvent box is: 9.387175, -28.161524, -46.935873 Adding box at: x=3 y=5 z=7 Center of solvent box is: 9.387175, -28.161524, -65.710222 Adding box at: x=3 y=6 z=0 Center of solvent box is: 9.387175, -46.935873, 65.710222 Adding box at: x=3 y=6 z=1 Center of solvent box is: 9.387175, -46.935873, 46.935873 Adding box at: x=3 y=6 z=2 Center of solvent box is: 9.387175, -46.935873, 28.161524 Adding box at: x=3 y=6 z=3 Center of solvent box is: 9.387175, -46.935873, 9.387175 Adding box at: x=3 y=6 z=4 Center of solvent box is: 9.387175, -46.935873, -9.387175 Adding box at: x=3 y=6 z=5 Center of solvent box is: 9.387175, -46.935873, -28.161524 Adding box at: x=3 y=6 z=6 Center of solvent box is: 9.387175, -46.935873, -46.935873 Adding box at: x=3 y=6 z=7 Center of solvent box is: 9.387175, -46.935873, -65.710222 Adding box at: x=3 y=7 z=0 Center of solvent box is: 9.387175, -65.710222, 65.710222 Adding box at: x=3 y=7 z=1 Center of solvent box is: 9.387175, -65.710222, 46.935873 Adding box at: x=3 y=7 z=2 Center of solvent box is: 9.387175, -65.710222, 28.161524 Adding box at: x=3 y=7 z=3 Center of solvent box is: 9.387175, -65.710222, 9.387175 Adding box at: x=3 y=7 z=4 Center of solvent box is: 9.387175, -65.710222, -9.387175 Adding box at: x=3 y=7 z=5 Center of solvent box is: 9.387175, -65.710222, -28.161524 Adding box at: x=3 y=7 z=6 Center of solvent box is: 9.387175, -65.710222, -46.935873 Adding box at: x=3 y=7 z=7 Center of solvent box is: 9.387175, -65.710222, -65.710222 Adding box at: x=4 y=0 z=0 Center of solvent box is: -9.387175, 65.710222, 65.710222 Adding box at: x=4 y=0 z=1 Center of solvent box is: -9.387175, 65.710222, 46.935873 Adding box at: x=4 y=0 z=2 Center of solvent box is: -9.387175, 65.710222, 28.161524 Adding box at: x=4 y=0 z=3 Center of solvent box is: -9.387175, 65.710222, 9.387175 Adding box at: x=4 y=0 z=4 Center of solvent box is: -9.387175, 65.710222, -9.387175 Adding box at: x=4 y=0 z=5 Center of solvent box is: -9.387175, 65.710222, -28.161524 Adding box at: x=4 y=0 z=6 Center of solvent box is: -9.387175, 65.710222, -46.935873 Adding box at: x=4 y=0 z=7 Center of solvent box is: -9.387175, 65.710222, -65.710222 Adding box at: x=4 y=1 z=0 Center of solvent box is: -9.387175, 46.935873, 65.710222 Adding box at: x=4 y=1 z=1 Center of solvent box is: -9.387175, 46.935873, 46.935873 Adding box at: x=4 y=1 z=2 Center of solvent box is: -9.387175, 46.935873, 28.161524 Adding box at: x=4 y=1 z=3 Center of solvent box is: -9.387175, 46.935873, 9.387175 Adding box at: x=4 y=1 z=4 Center of solvent box is: -9.387175, 46.935873, -9.387175 Adding box at: x=4 y=1 z=5 Center of solvent box is: -9.387175, 46.935873, -28.161524 Adding box at: x=4 y=1 z=6 Center of solvent box is: -9.387175, 46.935873, -46.935873 Adding box at: x=4 y=1 z=7 Center of solvent box is: -9.387175, 46.935873, -65.710222 Adding box at: x=4 y=2 z=0 Center of solvent box is: -9.387175, 28.161524, 65.710222 Adding box at: x=4 y=2 z=1 Center of solvent box is: -9.387175, 28.161524, 46.935873 Adding box at: x=4 y=2 z=2 Center of solvent box is: -9.387175, 28.161524, 28.161524 Adding box at: x=4 y=2 z=3 Center of solvent box is: -9.387175, 28.161524, 9.387175 Adding box at: x=4 y=2 z=4 Center of solvent box is: -9.387175, 28.161524, -9.387175 Adding box at: x=4 y=2 z=5 Center of solvent box is: -9.387175, 28.161524, -28.161524 Adding box at: x=4 y=2 z=6 Center of solvent box is: -9.387175, 28.161524, -46.935873 Adding box at: x=4 y=2 z=7 Center of solvent box is: -9.387175, 28.161524, -65.710222 Adding box at: x=4 y=3 z=0 Center of solvent box is: -9.387175, 9.387175, 65.710222 Adding box at: x=4 y=3 z=1 Center of solvent box is: -9.387175, 9.387175, 46.935873 Adding box at: x=4 y=3 z=2 Center of solvent box is: -9.387175, 9.387175, 28.161524 Adding box at: x=4 y=3 z=3 Center of solvent box is: -9.387175, 9.387175, 9.387175 Adding box at: x=4 y=3 z=4 Center of solvent box is: -9.387175, 9.387175, -9.387175 Adding box at: x=4 y=3 z=5 Center of solvent box is: -9.387175, 9.387175, -28.161524 Adding box at: x=4 y=3 z=6 Center of solvent box is: -9.387175, 9.387175, -46.935873 Adding box at: x=4 y=3 z=7 Center of solvent box is: -9.387175, 9.387175, -65.710222 Adding box at: x=4 y=4 z=0 Center of solvent box is: -9.387175, -9.387175, 65.710222 Adding box at: x=4 y=4 z=1 Center of solvent box is: -9.387175, -9.387175, 46.935873 Adding box at: x=4 y=4 z=2 Center of solvent box is: -9.387175, -9.387175, 28.161524 Adding box at: x=4 y=4 z=3 Center of solvent box is: -9.387175, -9.387175, 9.387175 Adding box at: x=4 y=4 z=4 Center of solvent box is: -9.387175, -9.387175, -9.387175 Adding box at: x=4 y=4 z=5 Center of solvent box is: -9.387175, -9.387175, -28.161524 Adding box at: x=4 y=4 z=6 Center of solvent box is: -9.387175, -9.387175, -46.935873 Adding box at: x=4 y=4 z=7 Center of solvent box is: -9.387175, -9.387175, -65.710222 Adding box at: x=4 y=5 z=0 Center of solvent box is: -9.387175, -28.161524, 65.710222 Adding box at: x=4 y=5 z=1 Center of solvent box is: -9.387175, -28.161524, 46.935873 Adding box at: x=4 y=5 z=2 Center of solvent box is: -9.387175, -28.161524, 28.161524 Adding box at: x=4 y=5 z=3 Center of solvent box is: -9.387175, -28.161524, 9.387175 Adding box at: x=4 y=5 z=4 Center of solvent box is: -9.387175, -28.161524, -9.387175 Adding box at: x=4 y=5 z=5 Center of solvent box is: -9.387175, -28.161524, -28.161524 Adding box at: x=4 y=5 z=6 Center of solvent box is: -9.387175, -28.161524, -46.935873 Adding box at: x=4 y=5 z=7 Center of solvent box is: -9.387175, -28.161524, -65.710222 Adding box at: x=4 y=6 z=0 Center of solvent box is: -9.387175, -46.935873, 65.710222 Adding box at: x=4 y=6 z=1 Center of solvent box is: -9.387175, -46.935873, 46.935873 Adding box at: x=4 y=6 z=2 Center of solvent box is: -9.387175, -46.935873, 28.161524 Adding box at: x=4 y=6 z=3 Center of solvent box is: -9.387175, -46.935873, 9.387175 Adding box at: x=4 y=6 z=4 Center of solvent box is: -9.387175, -46.935873, -9.387175 Adding box at: x=4 y=6 z=5 Center of solvent box is: -9.387175, -46.935873, -28.161524 Adding box at: x=4 y=6 z=6 Center of solvent box is: -9.387175, -46.935873, -46.935873 Adding box at: x=4 y=6 z=7 Center of solvent box is: -9.387175, -46.935873, -65.710222 Adding box at: x=4 y=7 z=0 Center of solvent box is: -9.387175, -65.710222, 65.710222 Adding box at: x=4 y=7 z=1 Center of solvent box is: -9.387175, -65.710222, 46.935873 Adding box at: x=4 y=7 z=2 Center of solvent box is: -9.387175, -65.710222, 28.161524 Adding box at: x=4 y=7 z=3 Center of solvent box is: -9.387175, -65.710222, 9.387175 Adding box at: x=4 y=7 z=4 Center of solvent box is: -9.387175, -65.710222, -9.387175 Adding box at: x=4 y=7 z=5 Center of solvent box is: -9.387175, -65.710222, -28.161524 Adding box at: x=4 y=7 z=6 Center of solvent box is: -9.387175, -65.710222, -46.935873 Adding box at: x=4 y=7 z=7 Center of solvent box is: -9.387175, -65.710222, -65.710222 Adding box at: x=5 y=0 z=0 Center of solvent box is: -28.161524, 65.710222, 65.710222 Adding box at: x=5 y=0 z=1 Center of solvent box is: -28.161524, 65.710222, 46.935873 Adding box at: x=5 y=0 z=2 Center of solvent box is: -28.161524, 65.710222, 28.161524 Adding box at: x=5 y=0 z=3 Center of solvent box is: -28.161524, 65.710222, 9.387175 Adding box at: x=5 y=0 z=4 Center of solvent box is: -28.161524, 65.710222, -9.387175 Adding box at: x=5 y=0 z=5 Center of solvent box is: -28.161524, 65.710222, -28.161524 Adding box at: x=5 y=0 z=6 Center of solvent box is: -28.161524, 65.710222, -46.935873 Adding box at: x=5 y=0 z=7 Center of solvent box is: -28.161524, 65.710222, -65.710222 Adding box at: x=5 y=1 z=0 Center of solvent box is: -28.161524, 46.935873, 65.710222 Adding box at: x=5 y=1 z=1 Center of solvent box is: -28.161524, 46.935873, 46.935873 Adding box at: x=5 y=1 z=2 Center of solvent box is: -28.161524, 46.935873, 28.161524 Adding box at: x=5 y=1 z=3 Center of solvent box is: -28.161524, 46.935873, 9.387175 Adding box at: x=5 y=1 z=4 Center of solvent box is: -28.161524, 46.935873, -9.387175 Adding box at: x=5 y=1 z=5 Center of solvent box is: -28.161524, 46.935873, -28.161524 Adding box at: x=5 y=1 z=6 Center of solvent box is: -28.161524, 46.935873, -46.935873 Adding box at: x=5 y=1 z=7 Center of solvent box is: -28.161524, 46.935873, -65.710222 Adding box at: x=5 y=2 z=0 Center of solvent box is: -28.161524, 28.161524, 65.710222 Adding box at: x=5 y=2 z=1 Center of solvent box is: -28.161524, 28.161524, 46.935873 Adding box at: x=5 y=2 z=2 Center of solvent box is: -28.161524, 28.161524, 28.161524 Adding box at: x=5 y=2 z=3 Center of solvent box is: -28.161524, 28.161524, 9.387175 Adding box at: x=5 y=2 z=4 Center of solvent box is: -28.161524, 28.161524, -9.387175 Adding box at: x=5 y=2 z=5 Center of solvent box is: -28.161524, 28.161524, -28.161524 Adding box at: x=5 y=2 z=6 Center of solvent box is: -28.161524, 28.161524, -46.935873 Adding box at: x=5 y=2 z=7 Center of solvent box is: -28.161524, 28.161524, -65.710222 Adding box at: x=5 y=3 z=0 Center of solvent box is: -28.161524, 9.387175, 65.710222 Adding box at: x=5 y=3 z=1 Center of solvent box is: -28.161524, 9.387175, 46.935873 Adding box at: x=5 y=3 z=2 Center of solvent box is: -28.161524, 9.387175, 28.161524 Adding box at: x=5 y=3 z=3 Center of solvent box is: -28.161524, 9.387175, 9.387175 Adding box at: x=5 y=3 z=4 Center of solvent box is: -28.161524, 9.387175, -9.387175 Adding box at: x=5 y=3 z=5 Center of solvent box is: -28.161524, 9.387175, -28.161524 Adding box at: x=5 y=3 z=6 Center of solvent box is: -28.161524, 9.387175, -46.935873 Adding box at: x=5 y=3 z=7 Center of solvent box is: -28.161524, 9.387175, -65.710222 Adding box at: x=5 y=4 z=0 Center of solvent box is: -28.161524, -9.387175, 65.710222 Adding box at: x=5 y=4 z=1 Center of solvent box is: -28.161524, -9.387175, 46.935873 Adding box at: x=5 y=4 z=2 Center of solvent box is: -28.161524, -9.387175, 28.161524 Adding box at: x=5 y=4 z=3 Center of solvent box is: -28.161524, -9.387175, 9.387175 Adding box at: x=5 y=4 z=4 Center of solvent box is: -28.161524, -9.387175, -9.387175 Adding box at: x=5 y=4 z=5 Center of solvent box is: -28.161524, -9.387175, -28.161524 Adding box at: x=5 y=4 z=6 Center of solvent box is: -28.161524, -9.387175, -46.935873 Adding box at: x=5 y=4 z=7 Center of solvent box is: -28.161524, -9.387175, -65.710222 Adding box at: x=5 y=5 z=0 Center of solvent box is: -28.161524, -28.161524, 65.710222 Adding box at: x=5 y=5 z=1 Center of solvent box is: -28.161524, -28.161524, 46.935873 Adding box at: x=5 y=5 z=2 Center of solvent box is: -28.161524, -28.161524, 28.161524 Adding box at: x=5 y=5 z=3 Center of solvent box is: -28.161524, -28.161524, 9.387175 Adding box at: x=5 y=5 z=4 Center of solvent box is: -28.161524, -28.161524, -9.387175 Adding box at: x=5 y=5 z=5 Center of solvent box is: -28.161524, -28.161524, -28.161524 Adding box at: x=5 y=5 z=6 Center of solvent box is: -28.161524, -28.161524, -46.935873 Adding box at: x=5 y=5 z=7 Center of solvent box is: -28.161524, -28.161524, -65.710222 Adding box at: x=5 y=6 z=0 Center of solvent box is: -28.161524, -46.935873, 65.710222 Adding box at: x=5 y=6 z=1 Center of solvent box is: -28.161524, -46.935873, 46.935873 Adding box at: x=5 y=6 z=2 Center of solvent box is: -28.161524, -46.935873, 28.161524 Adding box at: x=5 y=6 z=3 Center of solvent box is: -28.161524, -46.935873, 9.387175 Adding box at: x=5 y=6 z=4 Center of solvent box is: -28.161524, -46.935873, -9.387175 Adding box at: x=5 y=6 z=5 Center of solvent box is: -28.161524, -46.935873, -28.161524 Adding box at: x=5 y=6 z=6 Center of solvent box is: -28.161524, -46.935873, -46.935873 Adding box at: x=5 y=6 z=7 Center of solvent box is: -28.161524, -46.935873, -65.710222 Adding box at: x=5 y=7 z=0 Center of solvent box is: -28.161524, -65.710222, 65.710222 Adding box at: x=5 y=7 z=1 Center of solvent box is: -28.161524, -65.710222, 46.935873 Adding box at: x=5 y=7 z=2 Center of solvent box is: -28.161524, -65.710222, 28.161524 Adding box at: x=5 y=7 z=3 Center of solvent box is: -28.161524, -65.710222, 9.387175 Adding box at: x=5 y=7 z=4 Center of solvent box is: -28.161524, -65.710222, -9.387175 Adding box at: x=5 y=7 z=5 Center of solvent box is: -28.161524, -65.710222, -28.161524 Adding box at: x=5 y=7 z=6 Center of solvent box is: -28.161524, -65.710222, -46.935873 Adding box at: x=5 y=7 z=7 Center of solvent box is: -28.161524, -65.710222, -65.710222 Adding box at: x=6 y=0 z=0 Center of solvent box is: -46.935873, 65.710222, 65.710222 Adding box at: x=6 y=0 z=1 Center of solvent box is: -46.935873, 65.710222, 46.935873 Adding box at: x=6 y=0 z=2 Center of solvent box is: -46.935873, 65.710222, 28.161524 Adding box at: x=6 y=0 z=3 Center of solvent box is: -46.935873, 65.710222, 9.387175 Adding box at: x=6 y=0 z=4 Center of solvent box is: -46.935873, 65.710222, -9.387175 Adding box at: x=6 y=0 z=5 Center of solvent box is: -46.935873, 65.710222, -28.161524 Adding box at: x=6 y=0 z=6 Center of solvent box is: -46.935873, 65.710222, -46.935873 Adding box at: x=6 y=0 z=7 Center of solvent box is: -46.935873, 65.710222, -65.710222 Adding box at: x=6 y=1 z=0 Center of solvent box is: -46.935873, 46.935873, 65.710222 Adding box at: x=6 y=1 z=1 Center of solvent box is: -46.935873, 46.935873, 46.935873 Adding box at: x=6 y=1 z=2 Center of solvent box is: -46.935873, 46.935873, 28.161524 Adding box at: x=6 y=1 z=3 Center of solvent box is: -46.935873, 46.935873, 9.387175 Adding box at: x=6 y=1 z=4 Center of solvent box is: -46.935873, 46.935873, -9.387175 Adding box at: x=6 y=1 z=5 Center of solvent box is: -46.935873, 46.935873, -28.161524 Adding box at: x=6 y=1 z=6 Center of solvent box is: -46.935873, 46.935873, -46.935873 Adding box at: x=6 y=1 z=7 Center of solvent box is: -46.935873, 46.935873, -65.710222 Adding box at: x=6 y=2 z=0 Center of solvent box is: -46.935873, 28.161524, 65.710222 Adding box at: x=6 y=2 z=1 Center of solvent box is: -46.935873, 28.161524, 46.935873 Adding box at: x=6 y=2 z=2 Center of solvent box is: -46.935873, 28.161524, 28.161524 Adding box at: x=6 y=2 z=3 Center of solvent box is: -46.935873, 28.161524, 9.387175 Adding box at: x=6 y=2 z=4 Center of solvent box is: -46.935873, 28.161524, -9.387175 Adding box at: x=6 y=2 z=5 Center of solvent box is: -46.935873, 28.161524, -28.161524 Adding box at: x=6 y=2 z=6 Center of solvent box is: -46.935873, 28.161524, -46.935873 Adding box at: x=6 y=2 z=7 Center of solvent box is: -46.935873, 28.161524, -65.710222 Adding box at: x=6 y=3 z=0 Center of solvent box is: -46.935873, 9.387175, 65.710222 Adding box at: x=6 y=3 z=1 Center of solvent box is: -46.935873, 9.387175, 46.935873 Adding box at: x=6 y=3 z=2 Center of solvent box is: -46.935873, 9.387175, 28.161524 Adding box at: x=6 y=3 z=3 Center of solvent box is: -46.935873, 9.387175, 9.387175 Adding box at: x=6 y=3 z=4 Center of solvent box is: -46.935873, 9.387175, -9.387175 Adding box at: x=6 y=3 z=5 Center of solvent box is: -46.935873, 9.387175, -28.161524 Adding box at: x=6 y=3 z=6 Center of solvent box is: -46.935873, 9.387175, -46.935873 Adding box at: x=6 y=3 z=7 Center of solvent box is: -46.935873, 9.387175, -65.710222 Adding box at: x=6 y=4 z=0 Center of solvent box is: -46.935873, -9.387175, 65.710222 Adding box at: x=6 y=4 z=1 Center of solvent box is: -46.935873, -9.387175, 46.935873 Adding box at: x=6 y=4 z=2 Center of solvent box is: -46.935873, -9.387175, 28.161524 Adding box at: x=6 y=4 z=3 Center of solvent box is: -46.935873, -9.387175, 9.387175 Adding box at: x=6 y=4 z=4 Center of solvent box is: -46.935873, -9.387175, -9.387175 Adding box at: x=6 y=4 z=5 Center of solvent box is: -46.935873, -9.387175, -28.161524 Adding box at: x=6 y=4 z=6 Center of solvent box is: -46.935873, -9.387175, -46.935873 Adding box at: x=6 y=4 z=7 Center of solvent box is: -46.935873, -9.387175, -65.710222 Adding box at: x=6 y=5 z=0 Center of solvent box is: -46.935873, -28.161524, 65.710222 Adding box at: x=6 y=5 z=1 Center of solvent box is: -46.935873, -28.161524, 46.935873 Adding box at: x=6 y=5 z=2 Center of solvent box is: -46.935873, -28.161524, 28.161524 Adding box at: x=6 y=5 z=3 Center of solvent box is: -46.935873, -28.161524, 9.387175 Adding box at: x=6 y=5 z=4 Center of solvent box is: -46.935873, -28.161524, -9.387175 Adding box at: x=6 y=5 z=5 Center of solvent box is: -46.935873, -28.161524, -28.161524 Adding box at: x=6 y=5 z=6 Center of solvent box is: -46.935873, -28.161524, -46.935873 Adding box at: x=6 y=5 z=7 Center of solvent box is: -46.935873, -28.161524, -65.710222 Adding box at: x=6 y=6 z=0 Center of solvent box is: -46.935873, -46.935873, 65.710222 Adding box at: x=6 y=6 z=1 Center of solvent box is: -46.935873, -46.935873, 46.935873 Adding box at: x=6 y=6 z=2 Center of solvent box is: -46.935873, -46.935873, 28.161524 Adding box at: x=6 y=6 z=3 Center of solvent box is: -46.935873, -46.935873, 9.387175 Adding box at: x=6 y=6 z=4 Center of solvent box is: -46.935873, -46.935873, -9.387175 Adding box at: x=6 y=6 z=5 Center of solvent box is: -46.935873, -46.935873, -28.161524 Adding box at: x=6 y=6 z=6 Center of solvent box is: -46.935873, -46.935873, -46.935873 Adding box at: x=6 y=6 z=7 Center of solvent box is: -46.935873, -46.935873, -65.710222 Adding box at: x=6 y=7 z=0 Center of solvent box is: -46.935873, -65.710222, 65.710222 Adding box at: x=6 y=7 z=1 Center of solvent box is: -46.935873, -65.710222, 46.935873 Adding box at: x=6 y=7 z=2 Center of solvent box is: -46.935873, -65.710222, 28.161524 Adding box at: x=6 y=7 z=3 Center of solvent box is: -46.935873, -65.710222, 9.387175 Adding box at: x=6 y=7 z=4 Center of solvent box is: -46.935873, -65.710222, -9.387175 Adding box at: x=6 y=7 z=5 Center of solvent box is: -46.935873, -65.710222, -28.161524 Adding box at: x=6 y=7 z=6 Center of solvent box is: -46.935873, -65.710222, -46.935873 Adding box at: x=6 y=7 z=7 Center of solvent box is: -46.935873, -65.710222, -65.710222 Adding box at: x=7 y=0 z=0 Center of solvent box is: -65.710222, 65.710222, 65.710222 Adding box at: x=7 y=0 z=1 Center of solvent box is: -65.710222, 65.710222, 46.935873 Adding box at: x=7 y=0 z=2 Center of solvent box is: -65.710222, 65.710222, 28.161524 Adding box at: x=7 y=0 z=3 Center of solvent box is: -65.710222, 65.710222, 9.387175 Adding box at: x=7 y=0 z=4 Center of solvent box is: -65.710222, 65.710222, -9.387175 Adding box at: x=7 y=0 z=5 Center of solvent box is: -65.710222, 65.710222, -28.161524 Adding box at: x=7 y=0 z=6 Center of solvent box is: -65.710222, 65.710222, -46.935873 Adding box at: x=7 y=0 z=7 Center of solvent box is: -65.710222, 65.710222, -65.710222 Adding box at: x=7 y=1 z=0 Center of solvent box is: -65.710222, 46.935873, 65.710222 Adding box at: x=7 y=1 z=1 Center of solvent box is: -65.710222, 46.935873, 46.935873 Adding box at: x=7 y=1 z=2 Center of solvent box is: -65.710222, 46.935873, 28.161524 Adding box at: x=7 y=1 z=3 Center of solvent box is: -65.710222, 46.935873, 9.387175 Adding box at: x=7 y=1 z=4 Center of solvent box is: -65.710222, 46.935873, -9.387175 Adding box at: x=7 y=1 z=5 Center of solvent box is: -65.710222, 46.935873, -28.161524 Adding box at: x=7 y=1 z=6 Center of solvent box is: -65.710222, 46.935873, -46.935873 Adding box at: x=7 y=1 z=7 Center of solvent box is: -65.710222, 46.935873, -65.710222 Adding box at: x=7 y=2 z=0 Center of solvent box is: -65.710222, 28.161524, 65.710222 Adding box at: x=7 y=2 z=1 Center of solvent box is: -65.710222, 28.161524, 46.935873 Adding box at: x=7 y=2 z=2 Center of solvent box is: -65.710222, 28.161524, 28.161524 Adding box at: x=7 y=2 z=3 Center of solvent box is: -65.710222, 28.161524, 9.387175 Adding box at: x=7 y=2 z=4 Center of solvent box is: -65.710222, 28.161524, -9.387175 Adding box at: x=7 y=2 z=5 Center of solvent box is: -65.710222, 28.161524, -28.161524 Adding box at: x=7 y=2 z=6 Center of solvent box is: -65.710222, 28.161524, -46.935873 Adding box at: x=7 y=2 z=7 Center of solvent box is: -65.710222, 28.161524, -65.710222 Adding box at: x=7 y=3 z=0 Center of solvent box is: -65.710222, 9.387175, 65.710222 Adding box at: x=7 y=3 z=1 Center of solvent box is: -65.710222, 9.387175, 46.935873 Adding box at: x=7 y=3 z=2 Center of solvent box is: -65.710222, 9.387175, 28.161524 Adding box at: x=7 y=3 z=3 Center of solvent box is: -65.710222, 9.387175, 9.387175 Adding box at: x=7 y=3 z=4 Center of solvent box is: -65.710222, 9.387175, -9.387175 Adding box at: x=7 y=3 z=5 Center of solvent box is: -65.710222, 9.387175, -28.161524 Adding box at: x=7 y=3 z=6 Center of solvent box is: -65.710222, 9.387175, -46.935873 Adding box at: x=7 y=3 z=7 Center of solvent box is: -65.710222, 9.387175, -65.710222 Adding box at: x=7 y=4 z=0 Center of solvent box is: -65.710222, -9.387175, 65.710222 Adding box at: x=7 y=4 z=1 Center of solvent box is: -65.710222, -9.387175, 46.935873 Adding box at: x=7 y=4 z=2 Center of solvent box is: -65.710222, -9.387175, 28.161524 Adding box at: x=7 y=4 z=3 Center of solvent box is: -65.710222, -9.387175, 9.387175 Adding box at: x=7 y=4 z=4 Center of solvent box is: -65.710222, -9.387175, -9.387175 Adding box at: x=7 y=4 z=5 Center of solvent box is: -65.710222, -9.387175, -28.161524 Adding box at: x=7 y=4 z=6 Center of solvent box is: -65.710222, -9.387175, -46.935873 Adding box at: x=7 y=4 z=7 Center of solvent box is: -65.710222, -9.387175, -65.710222 Adding box at: x=7 y=5 z=0 Center of solvent box is: -65.710222, -28.161524, 65.710222 Adding box at: x=7 y=5 z=1 Center of solvent box is: -65.710222, -28.161524, 46.935873 Adding box at: x=7 y=5 z=2 Center of solvent box is: -65.710222, -28.161524, 28.161524 Adding box at: x=7 y=5 z=3 Center of solvent box is: -65.710222, -28.161524, 9.387175 Adding box at: x=7 y=5 z=4 Center of solvent box is: -65.710222, -28.161524, -9.387175 Adding box at: x=7 y=5 z=5 Center of solvent box is: -65.710222, -28.161524, -28.161524 Adding box at: x=7 y=5 z=6 Center of solvent box is: -65.710222, -28.161524, -46.935873 Adding box at: x=7 y=5 z=7 Center of solvent box is: -65.710222, -28.161524, -65.710222 Adding box at: x=7 y=6 z=0 Center of solvent box is: -65.710222, -46.935873, 65.710222 Adding box at: x=7 y=6 z=1 Center of solvent box is: -65.710222, -46.935873, 46.935873 Adding box at: x=7 y=6 z=2 Center of solvent box is: -65.710222, -46.935873, 28.161524 Adding box at: x=7 y=6 z=3 Center of solvent box is: -65.710222, -46.935873, 9.387175 Adding box at: x=7 y=6 z=4 Center of solvent box is: -65.710222, -46.935873, -9.387175 Adding box at: x=7 y=6 z=5 Center of solvent box is: -65.710222, -46.935873, -28.161524 Adding box at: x=7 y=6 z=6 Center of solvent box is: -65.710222, -46.935873, -46.935873 Adding box at: x=7 y=6 z=7 Center of solvent box is: -65.710222, -46.935873, -65.710222 Adding box at: x=7 y=7 z=0 Center of solvent box is: -65.710222, -65.710222, 65.710222 Adding box at: x=7 y=7 z=1 Center of solvent box is: -65.710222, -65.710222, 46.935873 Adding box at: x=7 y=7 z=2 Center of solvent box is: -65.710222, -65.710222, 28.161524 Adding box at: x=7 y=7 z=3 Center of solvent box is: -65.710222, -65.710222, 9.387175 Adding box at: x=7 y=7 z=4 Center of solvent box is: -65.710222, -65.710222, -9.387175 Adding box at: x=7 y=7 z=5 Center of solvent box is: -65.710222, -65.710222, -28.161524 Adding box at: x=7 y=7 z=6 Center of solvent box is: -65.710222, -65.710222, -46.935873 Adding box at: x=7 y=7 z=7 Center of solvent box is: -65.710222, -65.710222, -65.710222 (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 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radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for CA) (using default radius 1.500000 for FE) (using default radius 1.500000 for FE) Volume: 1346009.750 A^3 (oct) Total mass 736416.914 amu, Density 0.909 g/cc Added 34445 residues. > bond p.4.SG p.15.SG > bond p.5.SG p.128.SG > bond p.9.SG p.25.SG > bond p.27.SG p.37.SG > bond p.538.SG p.544.SG > bond p.557.SG p.568.SG bond: Argument #2 is type String must be of type: [atom] usage: bond [order] > bond p.556.SG p.567.SG > bond p.557.SG p.680.SG > bond p.561.SG p.577.SG > bond p.579.SG p.589.SG > bond p.1090.SG p.1096.SG > saveamberparm cox2_aanpoxb.prmtop cox2_aanpoxb.inpcrd saveAmberParm: Improper number of arguments! usage: saveAmberParm > saveamberparm p cox2_aanpoxb.prmtop cox2_aanpoxb.inpcrd Checking Unit. ERROR: The unperturbed charge of the unit: -0.200061 is not integral. WARNING: The unperturbed charge of the unit: -0.200061 is not zero. -- ignoring the error and warning. Building topology. Building atom parameters. Building bond parameters. Building angle parameters. Building proper torsion parameters. Building improper torsion parameters. ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for NA-CA-CN-CB atoms are: NE1 CZ2 CE2 CD2 ** Warning: No sp2 improper torsion term for CC-HC-CD-CC atoms are: C4D HGM CHA C1A ** Warning: No sp2 improper torsion term for CC-HC-CD-CC atoms are: C4C HBM CHD C1D ** Warning: No sp2 improper torsion term for CY-HC-C*-HC atoms are: CAC HVC4 CBC HVT4 ** Warning: No sp2 improper torsion term for CB-HC-CY-C* atoms are: C3C HV4 CAC CBC ** Warning: No sp2 improper torsion term for CC-HC-CD-CC atoms are: C4B HAM CHC C1C ** Warning: No sp2 improper torsion term for CY-HC-C*-HC atoms are: CAB HVC2 CBB HVT2 ** Warning: No sp2 improper torsion term for CB-HC-CY-C* atoms are: C3B HV2 CAB CBB ** Warning: No sp2 improper torsion term for CC-HC-CD-CC atoms are: C4A HDM CHB C1B ** Warning: No sp2 improper torsion term for CC-HC-CD-CC atoms are: C4D HGM CHA C1A ** Warning: No sp2 improper torsion term for CC-HC-CD-CC atoms are: C4C HBM CHD C1D ** Warning: No sp2 improper torsion term for CY-HC-C*-HC atoms are: CAC HVC4 CBC HVT4 ** Warning: No sp2 improper torsion term for CB-HC-CY-C* atoms are: C3C HV4 CAC CBC ** Warning: No sp2 improper torsion term for CC-HC-CD-CC atoms are: C4B HAM CHC C1C ** Warning: No sp2 improper torsion term for CY-HC-C*-HC atoms are: CAB HVC2 CBB HVT2 ** Warning: No sp2 improper torsion term for CB-HC-CY-C* atoms are: C3B HV2 CAB CBB ** Warning: No sp2 improper torsion term for CC-HC-CD-CC atoms are: C4A HDM CHB C1B ** Warning: No sp2 improper torsion term for c2-o-no-o atoms are: C10 O3 N1 O4 old PREP-specified impropers: : C14 C16 C15 H273 : C15 C13 C14 H272 : C11 C13 C12 H269 : C12 C10 C11 H268 : C8 C10 C9 H265 : C9 C7 C8 H264 : C5 C7 C6 H261 : C6 C4 C5 H260 : C2 O2 C1 O1 : NA C1A C4A FE : NB C1B C4B FE : NC C1C C4C FE : ND C1D C4D FE : C1A C2A NA CHA : C1B C2B NB CHB : C1C C2C NC CHC : C1D C2D ND CHD : C2A C3A C1A CAA : C2B C3B C1B CMB : C2C C3C C1C CMC : C2D C3D C1D CMD : C3A C4A C2A CMA : C3B C4B C2B CAB : C3C C4C C2C CAC : C3D C4D C2D CAD : C4A NA C3A CHB : C4B NB C3B CHC : C4C NC C3C CHD : C4D ND C3D CHA : C14 C16 C15 H273 : C15 C13 C14 H272 : C11 C13 C12 H269 : C12 C10 C11 H268 : C8 C10 C9 H265 : C9 C7 C8 H264 : C5 C7 C6 H261 : C6 C4 C5 H260 : C2 O2 C1 O1 : NA C1A C4A FE : NB C1B C4B FE : NC C1C C4C FE : ND C1D C4D FE : C1A C2A NA CHA : C1B C2B NB CHB : C1C C2C NC CHC : C1D C2D ND CHD : C2A C3A C1A CAA : C2B C3B C1B CMB : C2C C3C C1C CMC : C2D C3D C1D CMD : C3A C4A C2A CMA : C3B C4B C2B CAB : C3C C4C C2C CAC : C3D C4D C2D CAD : C4A NA C3A CHB : C4B NB C3B CHC : C4C NC C3C CHD : C4D ND C3D CHA : C10 C12 C11 H11 : C11 C7 C10 N1 : C5 C7 C6 H8 : C6 C4 C5 H7 : C1 C4 C2 H1 : C2 C3 C1 H2 : C9 C3 C8 H12 : C8 C13 C9 H13 : C15 O2 C20 O1 total 3799 improper torsions applied 67 improper torsions in old prep form Building H-Bond parameters. Incorporating Non-Bonded adjustments. Not Marking per-residue atom chain types. Marking per-residue atom chain types. (Residues lacking connect0/connect1 - these don't have chain types marked: res total affected CGLN 1 CVAL 1 NHIE 2 WAT 34445 ) (no restraints) > quit Quit