AQ2X - Converting distance restraints ------------------------------------- AQ2X - Aqua program directory: /u/jurgen/src/aqua3.2 * * Processing coordinate file 1xxx_1.pdb into Aqua file * ===== Welcome to AquaWhat ===== version 3.2 called with arguments: set batch on exec aqua readone 1xxx_1.pdb write tmp quit Project name: 1xxx_1 (in StrucsetInit: Initialization of strucset completed) Option (word): Option (word): Option (word): Option : Option (integer): <0> Main menu - choose command from: exec, set, read, readone, quit Option : Option (word): Main menu - choose command from: exec, set, read, readone, quit Ignoring option Main menu - choose command from: exec, set, read, readone, quit Option (word): Main menu - choose command from: exec, set, read, readone, quit Ignoring option Main menu - choose command from: exec, set, read, readone, quit (in ReadMenu: starting to read strucset ) (in ReadMenu: using the routines from AquaFuncts_io.c) Will read 2794 atoms from each file Next file <1xxx_1.pdb>: (in Alloc_cv: memory allocated) Warning - rewinding the input file before reading next structure structure 1 read (in ToAqua_cv: allocating new molecule) (in FillAtoms_cv: allocating 2794 atoms in new molecule) (in MakeResidues: allocating 173 residues in molecule of strucset ) (in ToAqua_cv: allocating new structure) (in FillCoords_cv: allocating coordinates in new structure) Read 1 structure(s) from file <1xxx_1.pdb> (in Free_cv: memory freed) The set now contains 1 structure(s) (in MapAtomsInSet: preparing to map atom names in strucset ) Now opening: /u/jurgen/src/aqua3.2/data/AtomLIB-pdb (in ProcessAtomLIB: reading standard AtomLIB) (in ProcessAtomLIB: 982 atom name definitions read) (in MapAtomsInMol: mapping external to internal atom names) (in MapAtomsInMol: using routine FindAtom3) External atom name not found: (1) GLY 1 HT1 copying atom name instead External atom name not found: (1) GLY 1 HT2 copying atom name instead External atom name not found: (1) GLY 1 HT3 copying atom name instead External atom name not found: (173) GLN 173 OT1 copying atom name instead External atom name not found: (173) GLN 173 OT2 copying atom name instead * One or more atoms could not be found in the AtomLIB (in WriteMenu: starting to write strucset ) Now opening: 1xxx_1_orig_tmp.set 1 structure has been written * Number of structures: 1 * Number of residues: 173 * Number of atoms: 2794 * * Processing restraint file temp.all * ===== Welcome to AquaHow ===== version 3.2 called with arguments: set batch on exec aqua mol orig tmp noe aqua temp.all out xplor 1xxx_noe.temp ' Converted from temp.all (AQUA version 3.2)' quit Project name: 1xxx_1 (in StrucsetInit: Initialization of strucset completed) Option (word): Option : Option : Option : Option (word): Option (integer): <0> Main menu - choose command from: exec, set, sets, readinf, mol, quit Option : Ignoring option Main menu - choose command from: exec, set, sets, readinf, mol, quit Option : Main menu - choose command from: exec, set, sets, readinf, mol, quit Option (word): Main menu - choose command from: exec, set, sets, readinf, mol, quit Option : Main menu - choose command from: exec, set, sets, readinf, mol, quit Now opening: 1xxx_1_orig_tmp.set (in MakeResidues: allocating 173 residues in molecule of strucset ) A molecule has been read Coordinate set 1 has been read 1 Coordinate set has been read (in ProcessDRInput: Beginning restraint input) Restraint-file opened for reading in format Will read 1989 restraints (in ReadRestraintFile: expecting restraints of type NOE) * Read 1989 distance restraints successfully! (in ProcessDRInput: Restraint input finished) (in MapDRInput: mapping atom names) (in MapAtomsInDRestraints: preparing to map atom names in the restraint list) Now opening: /u/jurgen/src/aqua3.2/data/AtomLIB-diana (in ProcessAtomLIB: reading standard AtomLIB) (in ProcessAtomLIB: 489 atom name definitions read) (in MapAtomsIn1DR: mapping external to internal atom names) (in MapAtomsIn1DR: using routine FindAtom3) (in MapAtomsIn1DR: guessing ON) Option (word): External atom name remapped for: (0) LEU 15 H on: HN External atom name remapped for: (0) LEU 15 H on: HN External atom name not found: (0) GLY 78 HA3 copying atom name instead External atom name remapped for: (0) HIS 18 H on: HN External atom name not found: (0) GLY 78 HA3 copying atom name instead External atom name remapped for: (0) HIS 18 H on: HN External atom name remapped for: (0) HIS 18 H on: HN External atom name remapped for: (0) VAL 20 H on: HN External atom name remapped for: (0) GLY 78 H on: HN External atom name remapped for: (0) HIS 18 H on: HN External atom name remapped for: (0) VAL 20 H on: HN External atom name remapped for: (0) VAL 79 H on: HN External atom name remapped for: (0) ILE 32 H on: HN External atom name remapped for: (0) ASN 33 H on: HN External atom name remapped for: (0) ILE 32 H on: HN External atom name remapped for: (0) ASN 33 H on: HN External atom name remapped for: (0) VAL 34 H on: HN External atom name remapped for: (0) THR 39 H on: HN External atom name remapped for: (0) ILE 42 H on: HN External atom name remapped for: (0) THR 46 H on: HN External atom name remapped for: (0) ALA 45 H on: HN External atom name remapped for: (0) PHE 26 H on: HN External atom name remapped for: (0) PHE 53 H on: HN External atom name remapped for: (0) SER 66 H on: HN External atom name remapped for: (0) PHE 50 H on: HN External atom name remapped for: (0) ILE 42 H on: HN External atom name remapped for: (0) VAL 75 H on: HN External atom name remapped for: (0) LEU 76 H on: HN External atom name remapped for: (0) VAL 20 H on: HN External atom name remapped for: (0) MET 77 H on: HN External atom name remapped for: (0) GLY 78 H on: HN External atom name remapped for: (0) GLU 85 H on: HN External atom name remapped for: (0) LEU 84 H on: HN External atom name remapped for: (0) ASP 88 H on: HN External atom name remapped for: (0) GLU 85 H on: HN External atom name remapped for: (0) GLU 133 H on: HN External atom name remapped for: (0) GLY 101 H on: HN External atom name remapped for: (0) VAL 100 H on: HN External atom name not found: (0) GLY 101 HA3 copying atom name instead External atom name remapped for: (0) ILE 102 H on: HN External atom name remapped for: (0) ALA 112 H on: HN External atom name remapped for: (0) THR 115 H on: HN External atom name remapped for: (0) THR 115 H on: HN External atom name remapped for: (0) THR 115 H on: HN External atom name remapped for: (0) GLU 134 H on: HN External atom name remapped for: (0) HIS 139 H on: HN External atom name remapped for: (0) HIS 139 H on: HN External atom name remapped for: (0) LEU 138 H on: HN External atom name remapped for: (0) GLU 152 H on: HN External atom name remapped for: (0) THR 146 H on: HN External atom name remapped for: (0) ILE 150 H on: HN External atom name remapped for: (0) MET 151 H on: HN External atom name remapped for: (0) MET 151 H on: HN External atom name remapped for: (0) MET 151 H on: HN External atom name remapped for: (0) MET 77 H on: HN External atom name remapped for: (0) GLN 173 H on: HN External atom name remapped for: (0) ASP 30 H on: HN External atom name remapped for: (0) VAL 71 H on: HN External atom name remapped for: (0) TYR 23 H on: HN External atom name remapped for: (0) VAL 22 H on: HN External atom name remapped for: (0) ARG 38 H on: HN External atom name remapped for: (0) VAL 34 H on: HN External atom name remapped for: (0) MET 35 H on: HN External atom name remapped for: (0) THR 39 H on: HN External atom name remapped for: (0) ASP 30 H on: HN External atom name remapped for: (0) ASP 28 H on: HN External atom name remapped for: (0) VAL 31 H on: HN External atom name remapped for: (0) VAL 64 H on: HN External atom name remapped for: (0) THR 80 H on: HN External atom name remapped for: (0) LEU 87 H on: HN External atom name remapped for: (0) GLN 51 H on: HN External atom name remapped for: (0) VAL 90 H on: HN External atom name remapped for: (0) GLU 91 H on: HN External atom name remapped for: (0) ASN 86 H on: HN External atom name remapped for: (0) LEU 87 H on: HN External atom name remapped for: (0) ASN 86 H on: HN External atom name remapped for: (0) VAL 98 H on: HN External atom name remapped for: (0) VAL 103 H on: HN External atom name remapped for: (0) MET 111 H on: HN External atom name remapped for: (0) MET 111 H on: HN External atom name remapped for: (0) THR 115 H on: HN External atom name remapped for: (0) ILE 119 H on: HN External atom name remapped for: (0) ILE 119 H on: HN External atom name remapped for: (0) ILE 119 H on: HN External atom name remapped for: (0) ILE 119 H on: HN External atom name remapped for: (0) ILE 144 H on: HN External atom name remapped for: (0) VAL 43 H on: HN External atom name remapped for: (0) VAL 34 H on: HN External atom name remapped for: (0) GLY 69 H on: HN External atom name remapped for: (0) GLY 69 H on: HN External atom name remapped for: (0) LEU 87 H on: HN External atom name remapped for: (0) TYR 60 H on: HN External atom name remapped for: (0) ASP 37 H on: HN External atom name remapped for: (0) ASP 37 H on: HN External atom name remapped for: (0) GLN 27 H on: HN External atom name remapped for: (0) MET 35 H on: HN External atom name remapped for: (0) ILE 102 H on: HN External atom name remapped for: (0) VAL 103 H on: HN External atom name remapped for: (0) VAL 113 H on: HN External atom name remapped for: (0) VAL 75 H on: HN External atom name remapped for: (0) TRP 135 H on: HN External atom name remapped for: (0) PHE 143 H on: HN External atom name remapped for: (0) ILE 150 H on: HN External atom name remapped for: (0) LEU 84 H on: HN External atom name remapped for: (0) MET 117 H on: HN External atom name remapped for: (0) ASP 30 H on: HN External atom name remapped for: (0) ASP 30 H on: HN External atom name remapped for: (0) VAL 98 H on: HN External atom name remapped for: (0) MET 117 H on: HN External atom name remapped for: (0) THR 99 H on: HN External atom name remapped for: (0) VAL 34 H on: HN External atom name remapped for: (0) LEU 59 H on: HN External atom name remapped for: (0) LEU 59 H on: HN External atom name remapped for: (0) SER 44 H on: HN External atom name remapped for: (0) ILE 63 H on: HN External atom name remapped for: (0) GLU 133 H on: HN External atom name remapped for: (0) THR 99 H on: HN External atom name remapped for: (0) VAL 100 H on: HN External atom name remapped for: (0) ARG 137 H on: HN External atom name remapped for: (0) GLU 133 H on: HN External atom name remapped for: (0) TRP 135 H on: HN External atom name remapped for: (0) LYS 136 H on: HN External atom name remapped for: (0) LYS 136 H on: HN External atom name remapped for: (0) ILE 32 H on: HN External atom name remapped for: (0) MET 35 H on: HN External atom name remapped for: (0) VAL 64 H on: HN External atom name remapped for: (0) ARG 104 H on: HN External atom name remapped for: (0) ARG 104 H on: HN External atom name remapped for: (0) LEU 76 H on: HN External atom name remapped for: (0) VAL 43 H on: HN External atom name remapped for: (0) GLY 78 H on: HN External atom name remapped for: (0) LYS 114 H on: HN External atom name remapped for: (0) VAL 113 H on: HN External atom name remapped for: (0) MET 117 H on: HN External atom name remapped for: (0) GLN 51 H on: HN External atom name remapped for: (0) ILE 150 H on: HN External atom name remapped for: (0) MET 151 H on: HN External atom name remapped for: (0) LEU 87 H on: HN External atom name remapped for: (0) VAL 43 H on: HN External atom name remapped for: (0) LEU 169 H on: HN External atom name remapped for: (0) ASP 30 H on: HN External atom name remapped for: (0) ILE 32 H on: HN External atom name remapped for: (0) ASN 33 H on: HN External atom name remapped for: (0) ASP 30 H on: HN External atom name remapped for: (0) ASP 30 H on: HN External atom name remapped for: (0) LEU 17 H on: HN External atom name remapped for: (0) GLY 78 H on: HN External atom name remapped for: (0) HIS 18 H on: HN External atom name not found: (0) GLY 78 HA3 copying atom name instead External atom name remapped for: (0) GLU 145 H on: HN External atom name remapped for: (0) LEU 138 H on: HN External atom name remapped for: (0) HIS 139 H on: HN External atom name remapped for: (0) HIS 139 H on: HN External atom name remapped for: (0) TYR 116 H on: HN External atom name remapped for: (0) PHE 21 H on: HN External atom name remapped for: (0) THR 39 H on: HN External atom name remapped for: (0) ARG 97 H on: HN External atom name remapped for: (0) VAL 75 H on: HN External atom name remapped for: (0) VAL 75 H on: HN External atom name remapped for: (0) LEU 47 H on: HN External atom name remapped for: (0) VAL 113 H on: HN External atom name remapped for: (0) ILE 42 H on: HN External atom name remapped for: (0) ILE 42 H on: HN External atom name remapped for: (0) VAL 43 H on: HN External atom name remapped for: (0) VAL 75 H on: HN External atom name remapped for: (0) ALA 112 H on: HN External atom name remapped for: (0) VAL 113 H on: HN External atom name remapped for: (0) ALA 122 H on: HN External atom name remapped for: (0) THR 146 H on: HN External atom name remapped for: (0) PHE 147 H on: HN External atom name remapped for: (0) PHE 147 H on: HN External atom name remapped for: (0) VAL 71 H on: HN External atom name remapped for: (0) LEU 47 H on: HN External atom name remapped for: (0) VAL 100 H on: HN External atom name remapped for: (0) VAL 98 H on: HN External atom name remapped for: (0) ALA 112 H on: HN External atom name remapped for: (0) TRP 118 H on: HN External atom name remapped for: (0) ILE 102 H on: HN External atom name remapped for: (0) GLU 105 H on: HN External atom name remapped for: (0) THR 46 H on: HN External atom name remapped for: (0) ALA 89 H on: HN External atom name remapped for: (0) LEU 87 H on: HN External atom name remapped for: (0) ASP 88 H on: HN External atom name remapped for: (0) GLU 94 H on: HN External atom name remapped for: (0) LEU 15 H on: HN External atom name remapped for: (0) LEU 15 H on: HN External atom name remapped for: (0) VAL 71 H on: HN External atom name remapped for: (0) LEU 47 H on: HN External atom name remapped for: (0) VAL 71 H on: HN External atom name remapped for: (0) ARG 52 H on: HN External atom name remapped for: (0) LYS 74 H on: HN External atom name remapped for: (0) ARG 38 H on: HN External atom name remapped for: (0) THR 39 H on: HN External atom name remapped for: (0) ILE 119 H on: HN External atom name remapped for: (0) ASP 106 H on: HN External atom name remapped for: (0) VAL 43 H on: HN External atom name remapped for: (0) LYS 110 H on: HN External atom name remapped for: (0) MET 111 H on: HN External atom name remapped for: (0) LYS 110 H on: HN External atom name remapped for: (0) ARG 52 H on: HN External atom name remapped for: (0) ARG 52 H on: HN External atom name remapped for: (0) ILE 32 H on: HN External atom name remapped for: (0) VAL 34 H on: HN External atom name not found: (0) GLY 78 HA3 copying atom name instead External atom name remapped for: (0) VAL 98 H on: HN External atom name remapped for: (0) LYS 74 H on: HN External atom name remapped for: (0) MET 126 H on: HN External atom name remapped for: (0) THR 80 H on: HN External atom name remapped for: (0) LEU 76 H on: HN External atom name remapped for: (0) VAL 20 H on: HN External atom name remapped for: (0) GLY 101 H on: HN External atom name remapped for: (0) GLU 96 H on: HN External atom name remapped for: (0) LEU 87 H on: HN External atom name remapped for: (0) SER 66 H on: HN External atom name remapped for: (0) LYS 148 H on: HN External atom name remapped for: (0) ILE 144 H on: HN External atom name remapped for: (0) ILE 63 H on: HN External atom name remapped for: (0) GLU 109 H on: HN External atom name remapped for: (0) GLU 109 H on: HN External atom name remapped for: (0) LYS 110 H on: HN External atom name remapped for: (0) LYS 110 H on: HN External atom name remapped for: (0) ILE 150 H on: HN External atom name remapped for: (0) ILE 150 H on: HN External atom name remapped for: (0) LYS 149 H on: HN External atom name remapped for: (0) LEU 36 H on: HN External atom name remapped for: (0) ASN 33 H on: HN External atom name remapped for: (0) VAL 31 H on: HN External atom name remapped for: (0) GLU 91 H on: HN External atom name remapped for: (0) ASP 88 H on: HN External atom name remapped for: (0) MET 77 H on: HN External atom name remapped for: (0) THR 99 H on: HN External atom name remapped for: (0) VAL 98 H on: HN External atom name remapped for: (0) GLU 96 H on: HN External atom name remapped for: (0) MET 117 H on: HN External atom name remapped for: (0) ASP 123 H on: HN External atom name remapped for: (0) MET 126 H on: HN External atom name remapped for: (0) ALA 122 H on: HN External atom name remapped for: (0) LYS 121 H on: HN External atom name remapped for: (0) ALA 112 H on: HN External atom name remapped for: (0) GLU 96 H on: HN External atom name remapped for: (0) GLU 70 H on: HN External atom name remapped for: (0) GLU 70 H on: HN External atom name remapped for: (0) MET 111 H on: HN External atom name remapped for: (0) LYS 110 H on: HN External atom name remapped for: (0) MET 111 H on: HN External atom name remapped for: (0) THR 80 H on: HN External atom name remapped for: (0) ASN 107 H on: HN External atom name remapped for: (0) GLU 83 H on: HN External atom name remapped for: (0) VAL 168 H on: HN External atom name remapped for: (0) VAL 168 H on: HN External atom name remapped for: (0) ALA 45 H on: HN External atom name remapped for: (0) SER 44 H on: HN External atom name remapped for: (0) SER 44 H on: HN External atom name remapped for: (0) ALA 45 H on: HN External atom name remapped for: (0) ALA 45 H on: HN External atom name remapped for: (0) ASP 37 H on: HN External atom name remapped for: (0) ASP 28 H on: HN External atom name remapped for: (0) ASP 28 H on: HN External atom name remapped for: (0) ASN 120 H on: HN External atom name remapped for: (0) LEU 76 H on: HN External atom name remapped for: (0) LEU 87 H on: HN External atom name remapped for: (0) GLU 83 H on: HN External atom name remapped for: (0) GLU 83 H on: HN External atom name remapped for: (0) GLY 78 H on: HN External atom name remapped for: (0) GLY 78 H on: HN External atom name remapped for: (0) THR 99 H on: HN External atom name remapped for: (0) LEU 17 H on: HN External atom name remapped for: (0) MET 111 H on: HN External atom name remapped for: (0) ARG 104 H on: HN External atom name remapped for: (0) ARG 104 H on: HN External atom name remapped for: (0) ARG 104 H on: HN External atom name remapped for: (0) ALA 112 H on: HN External atom name remapped for: (0) ALA 112 H on: HN External atom name remapped for: (0) ALA 112 H on: HN External atom name remapped for: (0) ARG 52 H on: HN External atom name remapped for: (0) ARG 52 H on: HN External atom name remapped for: (0) ARG 52 H on: HN External atom name remapped for: (0) ILE 42 H on: HN External atom name remapped for: (0) ILE 42 H on: HN External atom name remapped for: (0) ILE 42 H on: HN External atom name remapped for: (0) VAL 43 H on: HN External atom name remapped for: (0) SER 44 H on: HN External atom name remapped for: (0) SER 44 H on: HN External atom name remapped for: (0) SER 44 H on: HN External atom name remapped for: (0) LYS 110 H on: HN External atom name remapped for: (0) LYS 110 H on: HN External atom name remapped for: (0) VAL 98 H on: HN External atom name remapped for: (0) ASN 86 H on: HN External atom name remapped for: (0) LEU 87 H on: HN External atom name remapped for: (0) GLU 9 H on: HN External atom name remapped for: (0) ASP 172 H on: HN External atom name remapped for: (0) GLN 173 H on: HN External atom name remapped for: (0) ASP 172 H on: HN External atom name remapped for: (0) ASP 172 H on: HN External atom name remapped for: (0) ASP 172 H on: HN External atom name remapped for: (0) TYR 116 H on: HN External atom name remapped for: (0) TYR 116 H on: HN External atom name remapped for: (0) PHE 21 H on: HN External atom name remapped for: (0) TYR 116 H on: HN External atom name remapped for: (0) LEU 17 H on: HN External atom name remapped for: (0) ASP 82 H on: HN External atom name remapped for: (0) GLU 83 H on: HN External atom name remapped for: (0) THR 80 H on: HN External atom name remapped for: (0) GLU 83 H on: HN External atom name remapped for: (0) GLU 134 H on: HN External atom name remapped for: (0) GLU 134 H on: HN External atom name remapped for: (0) TRP 135 H on: HN External atom name remapped for: (0) ASP 82 H on: HN External atom name remapped for: (0) SER 81 H on: HN External atom name remapped for: (0) ASP 82 H on: HN External atom name remapped for: (0) ASP 82 H on: HN External atom name remapped for: (0) ASP 82 H on: HN External atom name remapped for: (0) GLU 83 H on: HN External atom name remapped for: (0) LEU 84 H on: HN External atom name remapped for: (0) LEU 84 H on: HN External atom name remapped for: (0) LEU 84 H on: HN External atom name remapped for: (0) LEU 84 H on: HN External atom name remapped for: (0) LEU 84 H on: HN External atom name remapped for: (0) LEU 84 H on: HN External atom name remapped for: (0) LEU 84 H on: HN External atom name remapped for: (0) THR 80 H on: HN External atom name remapped for: (0) LEU 84 H on: HN External atom name remapped for: (0) ASN 19 H on: HN External atom name remapped for: (0) GLN 16 H on: HN External atom name remapped for: (0) GLN 158 H on: HN External atom name remapped for: (0) GLN 158 H on: HN External atom name remapped for: (0) ARG 104 H on: HN External atom name remapped for: (0) GLU 109 H on: HN External atom name remapped for: (0) LYS 154 H on: HN External atom name remapped for: (0) LYS 154 H on: HN External atom name remapped for: (0) LYS 155 H on: HN External atom name remapped for: (0) ILE 102 H on: HN External atom name remapped for: (0) MET 111 H on: HN External atom name remapped for: (0) MET 111 H on: HN External atom name remapped for: (0) MET 111 H on: HN External atom name remapped for: (0) MET 111 H on: HN External atom name remapped for: (0) LYS 148 H on: HN External atom name remapped for: (0) LYS 148 H on: HN External atom name remapped for: (0) THR 146 H on: HN External atom name remapped for: (0) LYS 148 H on: HN External atom name remapped for: (0) LYS 148 H on: HN External atom name remapped for: (0) ASN 86 H on: HN External atom name remapped for: (0) ASN 86 H on: HN External atom name remapped for: (0) GLU 85 H on: HN External atom name remapped for: (0) ASN 86 H on: HN External atom name remapped for: (0) LYS 148 H on: HN External atom name remapped for: (0) LYS 149 H on: HN External atom name remapped for: (0) THR 99 H on: HN External atom name remapped for: (0) THR 99 H on: HN External atom name remapped for: (0) ASN 33 H on: HN External atom name remapped for: (0) ASN 33 H on: HN External atom name remapped for: (0) ILE 32 H on: HN External atom name remapped for: (0) ASN 33 H on: HN External atom name remapped for: (0) PHE 50 H on: HN External atom name remapped for: (0) VAL 71 H on: HN External atom name remapped for: (0) PHE 50 H on: HN External atom name remapped for: (0) GLU 70 H on: HN External atom name remapped for: (0) PHE 50 H on: HN External atom name remapped for: (0) PHE 50 H on: HN External atom name remapped for: (0) GLY 49 H on: HN External atom name remapped for: (0) PHE 50 H on: HN External atom name remapped for: (0) LYS 155 H on: HN External atom name remapped for: (0) LYS 156 H on: HN External atom name remapped for: (0) ILE 32 H on: HN External atom name remapped for: (0) ILE 32 H on: HN External atom name remapped for: (0) VAL 34 H on: HN External atom name remapped for: (0) VAL 34 H on: HN External atom name remapped for: (0) ASN 33 H on: HN External atom name remapped for: (0) VAL 34 H on: HN External atom name remapped for: (0) VAL 34 H on: HN External atom name remapped for: (0) MET 35 H on: HN External atom name remapped for: (0) ILE 32 H on: HN External atom name remapped for: (0) VAL 34 H on: HN External atom name remapped for: (0) ASN 107 H on: HN External atom name remapped for: (0) ASN 107 H on: HN External atom name remapped for: (0) ASN 107 H on: HN External atom name not found: (0) GLY 69 HA3 copying atom name instead External atom name remapped for: (0) GLU 70 H on: HN External atom name remapped for: (0) GLU 70 H on: HN External atom name remapped for: (0) ASP 106 H on: HN External atom name remapped for: (0) ASN 107 H on: HN External atom name remapped for: (0) ASP 106 H on: HN External atom name remapped for: (0) GLU 105 H on: HN External atom name remapped for: (0) ASP 106 H on: HN External atom name remapped for: (0) ASP 106 H on: HN External atom name remapped for: (0) ASP 106 H on: HN External atom name remapped for: (0) ASP 106 H on: HN External atom name remapped for: (0) GLU 85 H on: HN External atom name remapped for: (0) LEU 84 H on: HN External atom name remapped for: (0) GLU 85 H on: HN External atom name remapped for: (0) GLU 85 H on: HN External atom name remapped for: (0) GLU 85 H on: HN External atom name remapped for: (0) GLU 152 H on: HN External atom name remapped for: (0) CYS 153 H on: HN External atom name remapped for: (0) SER 81 H on: HN External atom name remapped for: (0) SER 81 H on: HN External atom name remapped for: (0) THR 46 H on: HN External atom name remapped for: (0) THR 46 H on: HN External atom name remapped for: (0) THR 46 H on: HN External atom name remapped for: (0) THR 46 H on: HN External atom name remapped for: (0) THR 46 H on: HN External atom name remapped for: (0) THR 46 H on: HN External atom name remapped for: (0) GLU 67 H on: HN External atom name remapped for: (0) LYS 68 H on: HN External atom name remapped for: (0) HIS 139 H on: HN External atom name remapped for: (0) LYS 140 H on: HN External atom name remapped for: (0) HIS 139 H on: HN External atom name remapped for: (0) VAL 98 H on: HN External atom name remapped for: (0) THR 115 H on: HN External atom name remapped for: (0) THR 115 H on: HN External atom name remapped for: (0) THR 115 H on: HN External atom name remapped for: (0) THR 39 H on: HN External atom name remapped for: (0) THR 39 H on: HN External atom name remapped for: (0) THR 39 H on: HN External atom name remapped for: (0) THR 39 H on: HN External atom name remapped for: (0) ILE 102 H on: HN External atom name remapped for: (0) ILE 102 H on: HN External atom name remapped for: (0) ILE 102 H on: HN External atom name remapped for: (0) ASN 93 H on: HN External atom name remapped for: (0) ARG 38 H on: HN External atom name remapped for: (0) ARG 38 H on: HN External atom name remapped for: (0) ASP 37 H on: HN External atom name remapped for: (0) ARG 38 H on: HN External atom name remapped for: (0) SER 108 H on: HN External atom name remapped for: (0) GLU 109 H on: HN External atom name remapped for: (0) GLN 160 H on: HN External atom name remapped for: (0) GLY 161 H on: HN External atom name remapped for: (0) GLY 69 H on: HN External atom name remapped for: (0) LYS 68 H on: HN External atom name remapped for: (0) GLY 69 H on: HN External atom name remapped for: (0) GLY 69 H on: HN External atom name remapped for: (0) GLY 69 H on: HN External atom name remapped for: (0) HIS 72 H on: HN External atom name remapped for: (0) PHE 21 H on: HN External atom name remapped for: (0) PHE 21 H on: HN External atom name remapped for: (0) PHE 21 H on: HN External atom name remapped for: (0) LEU 47 H on: HN External atom name remapped for: (0) VAL 71 H on: HN External atom name remapped for: (0) LEU 47 H on: HN External atom name remapped for: (0) LEU 47 H on: HN External atom name remapped for: (0) LEU 47 H on: HN External atom name remapped for: (0) LEU 47 H on: HN External atom name remapped for: (0) LEU 47 H on: HN External atom name remapped for: (0) TRP 130 H on: HN External atom name remapped for: (0) ASN 131 H on: HN External atom name remapped for: (0) LEU 76 H on: HN External atom name remapped for: (0) LEU 76 H on: HN External atom name remapped for: (0) VAL 22 H on: HN External atom name remapped for: (0) LEU 76 H on: HN External atom name remapped for: (0) GLU 96 H on: HN External atom name remapped for: (0) MET 117 H on: HN External atom name remapped for: (0) VAL 98 H on: HN External atom name remapped for: (0) MET 117 H on: HN External atom name remapped for: (0) TRP 135 H on: HN External atom name remapped for: (0) TRP 135 H on: HN External atom name remapped for: (0) LYS 136 H on: HN External atom name remapped for: (0) TRP 135 H on: HN External atom name remapped for: (0) ASP 125 H on: HN External atom name remapped for: (0) MET 126 H on: HN External atom name remapped for: (0) ASP 123 H on: HN External atom name remapped for: (0) ASP 123 H on: HN External atom name remapped for: (0) ILE 119 H on: HN External atom name remapped for: (0) ILE 119 H on: HN External atom name remapped for: (0) ASN 120 H on: HN External atom name remapped for: (0) ILE 119 H on: HN External atom name remapped for: (0) ILE 119 H on: HN External atom name remapped for: (0) ILE 119 H on: HN External atom name remapped for: (0) TYR 60 H on: HN External atom name remapped for: (0) VAL 20 H on: HN External atom name remapped for: (0) VAL 20 H on: HN External atom name remapped for: (0) LEU 76 H on: HN External atom name remapped for: (0) VAL 20 H on: HN External atom name remapped for: (0) VAL 20 H on: HN External atom name remapped for: (0) PHE 147 H on: HN External atom name remapped for: (0) PHE 147 H on: HN External atom name remapped for: (0) PHE 147 H on: HN External atom name remapped for: (0) LYS 148 H on: HN External atom name remapped for: (0) PHE 147 H on: HN External atom name remapped for: (0) LYS 149 H on: HN External atom name remapped for: (0) VAL 75 H on: HN External atom name remapped for: (0) VAL 75 H on: HN External atom name remapped for: (0) VAL 75 H on: HN External atom name remapped for: (0) VAL 43 H on: HN External atom name remapped for: (0) VAL 75 H on: HN External atom name remapped for: (0) VAL 75 H on: HN External atom name remapped for: (0) VAL 75 H on: HN External atom name remapped for: (0) VAL 75 H on: HN External atom name remapped for: (0) VAL 100 H on: HN External atom name remapped for: (0) VAL 100 H on: HN External atom name remapped for: (0) VAL 100 H on: HN External atom name remapped for: (0) THR 99 H on: HN External atom name remapped for: (0) VAL 100 H on: HN External atom name remapped for: (0) VAL 100 H on: HN External atom name remapped for: (0) VAL 100 H on: HN External atom name remapped for: (0) THR 115 H on: HN External atom name remapped for: (0) HIS 18 H on: HN External atom name remapped for: (0) HIS 18 H on: HN External atom name remapped for: (0) HIS 18 H on: HN External atom name remapped for: (0) HIS 18 H on: HN External atom name remapped for: (0) VAL 79 H on: HN External atom name remapped for: (0) HIS 18 H on: HN External atom name remapped for: (0) THR 80 H on: HN External atom name remapped for: (0) THR 80 H on: HN External atom name remapped for: (0) VAL 79 H on: HN External atom name remapped for: (0) THR 80 H on: HN External atom name remapped for: (0) THR 80 H on: HN External atom name remapped for: (0) GLU 96 H on: HN External atom name remapped for: (0) GLU 96 H on: HN External atom name remapped for: (0) GLU 96 H on: HN External atom name remapped for: (0) GLU 96 H on: HN External atom name remapped for: (0) ILE 119 H on: HN External atom name remapped for: (0) VAL 113 H on: HN External atom name remapped for: (0) VAL 113 H on: HN External atom name remapped for: (0) VAL 64 H on: HN External atom name remapped for: (0) VAL 64 H on: HN External atom name remapped for: (0) VAL 64 H on: HN External atom name remapped for: (0) PHE 53 H on: HN External atom name remapped for: (0) CYS 62 H on: HN External atom name remapped for: (0) CYS 62 H on: HN External atom name remapped for: (0) CYS 62 H on: HN External atom name remapped for: (0) CYS 62 H on: HN External atom name remapped for: (0) CYS 62 H on: HN External atom name remapped for: (0) GLY 73 H on: HN External atom name remapped for: (0) GLY 73 H on: HN External atom name remapped for: (0) GLY 78 H on: HN External atom name remapped for: (0) GLY 128 H on: HN External atom name remapped for: (0) GLY 128 H on: HN External atom name remapped for: (0) GLU 129 H on: HN External atom name remapped for: (0) ARG 54 H on: HN External atom name remapped for: (0) GLY 128 H on: HN External atom name remapped for: (0) GLY 128 H on: HN External atom name remapped for: (0) GLY 101 H on: HN External atom name remapped for: (0) GLY 101 H on: HN External atom name remapped for: (0) GLY 101 H on: HN External atom name remapped for: (0) GLY 101 H on: HN External atom name remapped for: (0) ILE 63 H on: HN External atom name remapped for: (0) ILE 63 H on: HN External atom name remapped for: (0) ILE 63 H on: HN External atom name remapped for: (0) ILE 63 H on: HN External atom name remapped for: (0) TRP 118 H on: HN External atom name remapped for: (0) LEU 138 H on: HN External atom name remapped for: (0) ARG 137 H on: HN External atom name remapped for: (0) LEU 138 H on: HN External atom name remapped for: (0) LEU 138 H on: HN External atom name remapped for: (0) LEU 138 H on: HN External atom name remapped for: (0) HIS 139 H on: HN External atom name remapped for: (0) MET 35 H on: HN External atom name remapped for: (0) MET 35 H on: HN External atom name remapped for: (0) TYR 95 H on: HN External atom name remapped for: (0) GLN 27 H on: HN External atom name remapped for: (0) GLN 27 H on: HN External atom name remapped for: (0) GLN 27 H on: HN External atom name remapped for: (0) GLN 27 H on: HN External atom name remapped for: (0) GLN 27 H on: HN External atom name remapped for: (0) ARG 97 H on: HN External atom name remapped for: (0) ARG 97 H on: HN External atom name remapped for: (0) ARG 97 H on: HN External atom name remapped for: (0) ARG 97 H on: HN External atom name remapped for: (0) ARG 97 H on: HN External atom name remapped for: (0) ARG 97 H on: HN External atom name remapped for: (0) ARG 97 H on: HN External atom name remapped for: (0) GLU 96 H on: HN External atom name remapped for: (0) ARG 97 H on: HN External atom name remapped for: (0) ARG 97 H on: HN External atom name remapped for: (0) TRP 118 H on: HN External atom name remapped for: (0) ILE 144 H on: HN External atom name remapped for: (0) ILE 144 H on: HN External atom name remapped for: (0) GLU 145 H on: HN External atom name remapped for: (0) ASP 125 H on: HN External atom name remapped for: (0) ASP 125 H on: HN External atom name remapped for: (0) ASP 88 H on: HN External atom name remapped for: (0) ASP 88 H on: HN External atom name remapped for: (0) VAL 103 H on: HN External atom name remapped for: (0) VAL 103 H on: HN External atom name remapped for: (0) VAL 103 H on: HN External atom name remapped for: (0) VAL 103 H on: HN External atom name remapped for: (0) VAL 103 H on: HN External atom name remapped for: (0) ALA 89 H on: HN External atom name remapped for: (0) ASP 88 H on: HN External atom name remapped for: (0) ALA 89 H on: HN External atom name remapped for: (0) ALA 89 H on: HN External atom name remapped for: (0) ALA 89 H on: HN External atom name remapped for: (0) LYS 136 H on: HN External atom name remapped for: (0) ARG 137 H on: HN External atom name remapped for: (0) VAL 90 H on: HN External atom name remapped for: (0) VAL 90 H on: HN External atom name remapped for: (0) VAL 90 H on: HN External atom name remapped for: (0) VAL 90 H on: HN External atom name remapped for: (0) TYR 23 H on: HN External atom name remapped for: (0) TYR 23 H on: HN External atom name remapped for: (0) GLN 51 H on: HN External atom name remapped for: (0) GLN 51 H on: HN External atom name remapped for: (0) SER 66 H on: HN External atom name remapped for: (0) GLN 51 H on: HN External atom name remapped for: (0) VAL 64 H on: HN External atom name remapped for: (0) GLN 51 H on: HN External atom name remapped for: (0) GLN 51 H on: HN External atom name remapped for: (0) GLN 51 H on: HN External atom name remapped for: (0) GLY 49 H on: HN External atom name remapped for: (0) GLY 49 H on: HN External atom name remapped for: (0) GLY 49 H on: HN External atom name remapped for: (0) LEU 36 H on: HN External atom name remapped for: (0) MET 35 H on: HN External atom name remapped for: (0) LEU 36 H on: HN External atom name remapped for: (0) LYS 114 H on: HN External atom name remapped for: (0) LYS 114 H on: HN External atom name remapped for: (0) LYS 114 H on: HN External atom name remapped for: (0) GLU 94 H on: HN External atom name remapped for: (0) TYR 95 H on: HN External atom name remapped for: (0) GLU 94 H on: HN External atom name remapped for: (0) GLU 94 H on: HN External atom name remapped for: (0) GLU 105 H on: HN External atom name remapped for: (0) GLU 105 H on: HN External atom name remapped for: (0) GLU 105 H on: HN External atom name remapped for: (0) PHE 143 H on: HN External atom name remapped for: (0) LYS 142 H on: HN External atom name remapped for: (0) PHE 143 H on: HN External atom name remapped for: (0) SER 66 H on: HN External atom name remapped for: (0) PHE 50 H on: HN External atom name remapped for: (0) SER 66 H on: HN External atom name remapped for: (0) PHE 26 H on: HN External atom name remapped for: (0) GLN 27 H on: HN External atom name remapped for: (0) PHE 26 H on: HN External atom name remapped for: (0) ARG 54 H on: HN External atom name remapped for: (0) ARG 54 H on: HN External atom name remapped for: (0) ARG 54 H on: HN External atom name remapped for: (0) GLU 133 H on: HN External atom name remapped for: (0) GLU 133 H on: HN External atom name remapped for: (0) GLU 134 H on: HN External atom name remapped for: (0) GLU 133 H on: HN External atom name remapped for: (0) GLU 133 H on: HN External atom name remapped for: (0) GLU 133 H on: HN External atom name remapped for: (0) GLU 133 H on: HN External atom name remapped for: (0) TRP 135 H on: HN External atom name remapped for: (0) VAL 22 H on: HN External atom name remapped for: (0) LYS 74 H on: HN External atom name remapped for: (0) ALA 122 H on: HN External atom name remapped for: (0) ASP 123 H on: HN External atom name remapped for: (0) ASP 28 H on: HN External atom name remapped for: (0) ASP 28 H on: HN External atom name remapped for: (0) LYS 149 H on: HN External atom name remapped for: (0) ILE 150 H on: HN External atom name remapped for: (0) THR 146 H on: HN External atom name remapped for: (0) PHE 147 H on: HN External atom name remapped for: (0) THR 146 H on: HN External atom name remapped for: (0) ASN 120 H on: HN External atom name remapped for: (0) ASN 120 H on: HN External atom name remapped for: (0) ASN 120 H on: HN External atom name remapped for: (0) ALA 45 H on: HN External atom name remapped for: (0) VAL 43 H on: HN External atom name remapped for: (0) VAL 43 H on: HN External atom name remapped for: (0) VAL 43 H on: HN External atom name remapped for: (0) VAL 43 H on: HN External atom name remapped for: (0) VAL 43 H on: HN External atom name remapped for: (0) VAL 43 H on: HN External atom name remapped for: (0) LEU 8 H on: HN External atom name remapped for: (0) VAL 31 H on: HN External atom name remapped for: (0) ASP 30 H on: HN External atom name remapped for: (0) VAL 31 H on: HN External atom name remapped for: (0) VAL 31 H on: HN External atom name remapped for: (0) VAL 31 H on: HN External atom name remapped for: (0) VAL 31 H on: HN External atom name remapped for: (0) VAL 71 H on: HN External atom name remapped for: (0) PHE 53 H on: HN External atom name remapped for: (0) PHE 53 H on: HN External atom name remapped for: (0) VAL 64 H on: HN External atom name remapped for: (0) GLY 78 H on: HN External atom name remapped for: (0) VAL 79 H on: HN External atom name remapped for: (0) VAL 79 H on: HN External atom name remapped for: (0) VAL 79 H on: HN External atom name remapped for: (0) VAL 79 H on: HN External atom name remapped for: (0) VAL 22 H on: HN External atom name remapped for: (0) VAL 22 H on: HN External atom name remapped for: (0) VAL 22 H on: HN External atom name remapped for: (0) VAL 22 H on: HN External atom name remapped for: (0) LYS 136 H on: HN External atom name remapped for: (0) VAL 90 H on: HN External atom name remapped for: (0) GLY 92 H on: HN External atom name remapped for: (0) GLY 92 H on: HN External atom name remapped for: (0) GLY 92 H on: HN External atom name remapped for: (0) ASN 93 H on: HN External atom name remapped for: (0) GLY 92 H on: HN External atom name remapped for: (0) ARG 38 H on: HN External atom name remapped for: (0) ARG 38 H on: HN External atom name remapped for: (0) PHE 50 H on: HN External atom name remapped for: (0) PHE 50 H on: HN External atom name remapped for: (0) PHE 50 H on: HN External atom name remapped for: (0) GLU 85 H on: HN External atom name remapped for: (0) GLU 85 H on: HN External atom name remapped for: (0) CYS 153 H on: HN External atom name remapped for: (0) PHE 26 H on: HN External atom name remapped for: (0) GLY 73 H on: HN External atom name remapped for: (0) GLY 73 H on: HN External atom name remapped for: (0) GLY 78 H on: HN External atom name remapped for: (0) LYS 121 H on: HN External atom name remapped for: (0) ASN 107 H on: HN External atom name remapped for: (0) ASN 107 H on: HN External atom name remapped for: (0) ASN 107 H on: HN External atom name remapped for: (0) GLU 109 H on: HN External atom name remapped for: (0) GLN 51 H on: HN External atom name remapped for: (0) VAL 71 H on: HN External atom name remapped for: (0) LEU 47 H on: HN External atom name remapped for: (0) HIS 72 H on: HN External atom name remapped for: (0) ASN 107 H on: HN External atom name remapped for: (0) LEU 87 H on: HN External atom name remapped for: (0) ASP 88 H on: HN External atom name remapped for: (0) ASN 93 H on: HN External atom name remapped for: (0) ASP 82 H on: HN External atom name remapped for: (0) GLN 51 H on: HN External atom name remapped for: (0) ARG 52 H on: HN External atom name remapped for: (0) GLN 51 H on: HN External atom name remapped for: (0) GLU 91 H on: HN External atom name remapped for: (0) GLY 92 H on: HN External atom name remapped for: (0) GLU 91 H on: HN External atom name remapped for: (0) THR 99 H on: HN External atom name remapped for: (0) LYS 140 H on: HN External atom name remapped for: (0) LYS 141 H on: HN External atom name remapped for: (0) VAL 22 H on: HN External atom name remapped for: (0) TYR 23 H on: HN External atom name remapped for: (0) TYR 116 H on: HN External atom name remapped for: (0) VAL 168 H on: HN External atom name remapped for: (0) LEU 169 H on: HN External atom name remapped for: (0) GLY 73 H on: HN External atom name remapped for: (0) GLY 128 H on: HN External atom name remapped for: (0) PHE 21 H on: HN External atom name remapped for: (0) PHE 21 H on: HN External atom name remapped for: (0) LYS 114 H on: HN External atom name remapped for: (0) PHE 21 H on: HN External atom name remapped for: (0) THR 115 H on: HN External atom name remapped for: (0) GLY 78 H on: HN External atom name remapped for: (0) GLY 78 H on: HN External atom name remapped for: (0) LYS 74 H on: HN External atom name remapped for: (0) ALA 45 H on: HN External atom name remapped for: (0) GLY 73 H on: HN External atom name remapped for: (0) VAL 90 H on: HN External atom name remapped for: (0) GLU 91 H on: HN External atom name remapped for: (0) ASN 93 H on: HN External atom name remapped for: (0) GLU 94 H on: HN External atom name remapped for: (0) VAL 98 H on: HN External atom name remapped for: (0) HIS 18 H on: HN External atom name remapped for: (0) GLY 78 H on: HN External atom name remapped for: (0) ASN 19 H on: HN External atom name remapped for: (0) PHE 21 H on: HN External atom name remapped for: (0) VAL 22 H on: HN External atom name remapped for: (0) GLU 152 H on: HN External atom name remapped for: (0) LYS 141 H on: HN External atom name remapped for: (0) LYS 142 H on: HN External atom name remapped for: (0) ILE 144 H on: HN External atom name remapped for: (0) ARG 38 H on: HN External atom name remapped for: (0) LYS 121 H on: HN External atom name remapped for: (0) LYS 121 H on: HN External atom name remapped for: (0) LYS 136 H on: HN External atom name remapped for: (0) LYS 149 H on: HN External atom name remapped for: (0) ILE 150 H on: HN External atom name remapped for: (0) LEU 17 H on: HN External atom name remapped for: (0) CYS 62 H on: HN External atom name remapped for: (0) ALA 45 H on: HN External atom name remapped for: (0) VAL 75 H on: HN External atom name remapped for: (0) HIS 139 H on: HN External atom name remapped for: (0) TYR 95 H on: HN External atom name remapped for: (0) TYR 23 H on: HN External atom name remapped for: (0) ASP 106 H on: HN External atom name remapped for: (0) GLU 105 H on: HN External atom name remapped for: (0) GLU 145 H on: HN External atom name remapped for: (0) GLU 145 H on: HN External atom name remapped for: (0) LYS 149 H on: HN External atom name remapped for: (0) LYS 149 H on: HN External atom name remapped for: (0) LEU 59 H on: HN External atom name remapped for: (0) PHE 21 H on: HN External atom name remapped for: (0) VAL 22 H on: HN External atom name remapped for: (0) VAL 100 H on: HN External atom name remapped for: (0) LYS 114 H on: HN External atom name remapped for: (0) GLU 134 H on: HN External atom name remapped for: (0) TRP 135 H on: HN External atom name remapped for: (0) MET 117 H on: HN External atom name remapped for: (0) SER 44 H on: HN External atom name remapped for: (0) ALA 45 H on: HN External atom name remapped for: (0) VAL 43 H on: HN External atom name remapped for: (0) SER 44 H on: HN External atom name remapped for: (0) THR 46 H on: HN External atom name remapped for: (0) GLU 105 H on: HN External atom name remapped for: (0) ARG 104 H on: HN External atom name remapped for: (0) ALA 45 H on: HN External atom name remapped for: (0) MET 126 H on: HN External atom name remapped for: (0) LEU 84 H on: HN External atom name remapped for: (0) LEU 84 H on: HN External atom name remapped for: (0) GLU 91 H on: HN External atom name remapped for: (0) GLY 92 H on: HN External atom name remapped for: (0) MET 77 H on: HN External atom name remapped for: (0) ASP 125 H on: HN External atom name remapped for: (0) ARG 52 H on: HN External atom name remapped for: (0) ARG 52 H on: HN External atom name remapped for: (0) GLN 27 H on: HN External atom name remapped for: (0) ASP 28 H on: HN External atom name remapped for: (0) VAL 168 H on: HN External atom name remapped for: (0) SER 66 H on: HN External atom name remapped for: (0) GLU 41 H on: HN External atom name remapped for: (0) MET 77 H on: HN External atom name remapped for: (0) ALA 45 H on: HN External atom name remapped for: (0) MET 35 H on: HN External atom name remapped for: (0) VAL 20 H on: HN External atom name remapped for: (0) PHE 21 H on: HN External atom name remapped for: (0) THR 46 H on: HN External atom name remapped for: (0) LEU 47 H on: HN External atom name remapped for: (0) MET 77 H on: HN External atom name remapped for: (0) ARG 104 H on: HN External atom name remapped for: (0) MET 111 H on: HN External atom name remapped for: (0) THR 39 H on: HN External atom name remapped for: (0) THR 39 H on: HN External atom name remapped for: (0) THR 39 H on: HN External atom name remapped for: (0) ILE 32 H on: HN External atom name remapped for: (0) TYR 116 H on: HN External atom name remapped for: (0) GLY 73 H on: HN External atom name remapped for: (0) LEU 36 H on: HN External atom name remapped for: (0) ASP 37 H on: HN External atom name remapped for: (0) LEU 36 H on: HN External atom name remapped for: (0) ARG 38 H on: HN External atom name remapped for: (0) ARG 137 H on: HN External atom name remapped for: (0) GLY 69 H on: HN External atom name remapped for: (0) LYS 68 H on: HN External atom name remapped for: (0) ASN 107 H on: HN External atom name remapped for: (0) ARG 104 H on: HN External atom name remapped for: (0) VAL 75 H on: HN External atom name remapped for: (0) ILE 63 H on: HN External atom name remapped for: (0) ILE 63 H on: HN External atom name remapped for: (0) LYS 121 H on: HN External atom name remapped for: (0) ALA 122 H on: HN External atom name remapped for: (0) ILE 102 H on: HN External atom name remapped for: (0) VAL 113 H on: HN External atom name remapped for: (0) ASN 107 H on: HN External atom name remapped for: (0) SER 108 H on: HN External atom name remapped for: (0) LEU 17 H on: HN External atom name remapped for: (0) LEU 17 H on: HN External atom name remapped for: (0) PHE 53 H on: HN External atom name remapped for: (0) PHE 132 H on: HN External atom name remapped for: (0) PHE 26 H on: HN External atom name remapped for: (0) ASN 131 H on: HN External atom name remapped for: (0) HIS 18 H on: HN External atom name remapped for: (0) SER 81 H on: HN External atom name remapped for: (0) ASP 88 H on: HN External atom name remapped for: (0) TRP 118 H on: HN External atom name remapped for: (0) VAL 64 H on: HN External atom name remapped for: (0) TYR 116 H on: HN External atom name remapped for: (0) VAL 71 H on: HN External atom name remapped for: (0) VAL 75 H on: HN External atom name remapped for: (0) PHE 147 H on: HN External atom name remapped for: (0) LYS 148 H on: HN External atom name remapped for: (0) GLY 128 H on: HN External atom name remapped for: (0) TYR 95 H on: HN External atom name remapped for: (0) MET 117 H on: HN External atom name remapped for: (0) LEU 8 H on: HN External atom name remapped for: (0) GLU 9 H on: HN External atom name remapped for: (0) LEU 15 H on: HN External atom name remapped for: (0) LEU 15 H on: HN External atom name remapped for: (0) LEU 15 H on: HN External atom name remapped for: (0) LEU 15 H on: HN External atom name remapped for: (0) GLN 16 H on: HN External atom name remapped for: (0) GLN 16 H on: HN External atom name remapped for: (0) LEU 17 H on: HN External atom name remapped for: (0) LEU 17 H on: HN External atom name remapped for: (0) LEU 17 H on: HN External atom name remapped for: (0) LEU 17 H on: HN External atom name remapped for: (0) GLY 78 H on: HN External atom name remapped for: (0) HIS 18 H on: HN External atom name remapped for: (0) GLY 78 H on: HN External atom name remapped for: (0) VAL 79 H on: HN External atom name remapped for: (0) SER 81 H on: HN External atom name remapped for: (0) HIS 18 H on: HN External atom name remapped for: (0) HIS 18 H on: HN External atom name remapped for: (0) HIS 18 H on: HN External atom name remapped for: (0) ASN 19 H on: HN External atom name remapped for: (0) VAL 79 H on: HN External atom name remapped for: (0) ASN 19 H on: HN External atom name remapped for: (0) VAL 20 H on: HN External atom name remapped for: (0) GLY 78 H on: HN External atom name remapped for: (0) VAL 20 H on: HN External atom name remapped for: (0) VAL 20 H on: HN External atom name remapped for: (0) VAL 20 H on: HN External atom name remapped for: (0) PHE 21 H on: HN External atom name remapped for: (0) PHE 21 H on: HN External atom name remapped for: (0) PHE 21 H on: HN External atom name remapped for: (0) PHE 21 H on: HN External atom name remapped for: (0) VAL 22 H on: HN External atom name remapped for: (0) VAL 22 H on: HN External atom name remapped for: (0) TYR 23 H on: HN External atom name remapped for: (0) PHE 26 H on: HN External atom name remapped for: (0) GLN 27 H on: HN External atom name remapped for: (0) ASP 28 H on: HN External atom name remapped for: (0) LYS 74 H on: HN External atom name remapped for: (0) LEU 76 H on: HN External atom name remapped for: (0) TYR 23 H on: HN External atom name remapped for: (0) GLN 27 H on: HN External atom name remapped for: (0) GLN 27 H on: HN External atom name remapped for: (0) GLN 27 H on: HN External atom name remapped for: (0) GLN 27 H on: HN External atom name remapped for: (0) GLN 27 H on: HN External atom name remapped for: (0) ASP 28 H on: HN External atom name remapped for: (0) VAL 31 H on: HN External atom name remapped for: (0) ASP 30 H on: HN External atom name remapped for: (0) ILE 32 H on: HN External atom name remapped for: (0) ASP 30 H on: HN External atom name remapped for: (0) ASP 30 H on: HN External atom name remapped for: (0) VAL 31 H on: HN External atom name remapped for: (0) ILE 32 H on: HN External atom name remapped for: (0) ILE 32 H on: HN External atom name remapped for: (0) ILE 32 H on: HN External atom name remapped for: (0) ASN 33 H on: HN External atom name remapped for: (0) ASN 33 H on: HN External atom name remapped for: (0) VAL 34 H on: HN External atom name remapped for: (0) VAL 34 H on: HN External atom name remapped for: (0) VAL 34 H on: HN External atom name remapped for: (0) MET 35 H on: HN External atom name remapped for: (0) MET 35 H on: HN External atom name remapped for: (0) MET 35 H on: HN External atom name remapped for: (0) LEU 36 H on: HN External atom name remapped for: (0) LEU 36 H on: HN External atom name remapped for: (0) LEU 36 H on: HN External atom name remapped for: (0) ASP 37 H on: HN External atom name remapped for: (0) ARG 38 H on: HN External atom name remapped for: (0) ASP 37 H on: HN External atom name remapped for: (0) ARG 38 H on: HN External atom name remapped for: (0) ARG 38 H on: HN External atom name remapped for: (0) ARG 38 H on: HN External atom name remapped for: (0) ARG 38 H on: HN External atom name remapped for: (0) ARG 38 H on: HN External atom name remapped for: (0) THR 39 H on: HN External atom name remapped for: (0) THR 39 H on: HN External atom name remapped for: (0) THR 39 H on: HN External atom name remapped for: (0) GLU 41 H on: HN External atom name remapped for: (0) GLU 41 H on: HN External atom name remapped for: (0) VAL 79 H on: HN External atom name remapped for: (0) GLU 41 H on: HN External atom name remapped for: (0) ILE 42 H on: HN External atom name remapped for: (0) ILE 42 H on: HN External atom name remapped for: (0) VAL 43 H on: HN External atom name remapped for: (0) VAL 43 H on: HN External atom name remapped for: (0) VAL 43 H on: HN External atom name remapped for: (0) SER 44 H on: HN External atom name remapped for: (0) ALA 45 H on: HN External atom name remapped for: (0) VAL 75 H on: HN External atom name remapped for: (0) ASP 106 H on: HN External atom name remapped for: (0) SER 44 H on: HN External atom name remapped for: (0) ALA 45 H on: HN External atom name remapped for: (0) ALA 45 H on: HN External atom name remapped for: (0) ALA 45 H on: HN External atom name remapped for: (0) THR 46 H on: HN External atom name remapped for: (0) THR 46 H on: HN External atom name remapped for: (0) LEU 47 H on: HN External atom name remapped for: (0) VAL 71 H on: HN External atom name remapped for: (0) GLY 73 H on: HN External atom name remapped for: (0) PHE 50 H on: HN External atom name remapped for: (0) GLN 51 H on: HN External atom name remapped for: (0) VAL 71 H on: HN External atom name remapped for: (0) GLY 101 H on: HN External atom name remapped for: (0) VAL 103 H on: HN External atom name remapped for: (0) GLY 49 H on: HN External atom name remapped for: (0) VAL 103 H on: HN External atom name remapped for: (0) GLY 49 H on: HN External atom name remapped for: (0) PHE 50 H on: HN External atom name remapped for: (0) PHE 50 H on: HN External atom name remapped for: (0) PHE 50 H on: HN External atom name remapped for: (0) GLN 51 H on: HN External atom name remapped for: (0) SER 66 H on: HN External atom name remapped for: (0) GLN 51 H on: HN External atom name remapped for: (0) GLN 51 H on: HN External atom name remapped for: (0) ARG 52 H on: HN External atom name remapped for: (0) ARG 52 H on: HN External atom name remapped for: (0) PHE 53 H on: HN External atom name remapped for: (0) PHE 53 H on: HN External atom name remapped for: (0) ARG 54 H on: HN External atom name remapped for: (0) GLY 128 H on: HN External atom name remapped for: (0) ARG 54 H on: HN External atom name remapped for: (0) ARG 54 H on: HN External atom name remapped for: (0) TRP 130 H on: HN External atom name remapped for: (0) GLU 129 H on: HN External atom name remapped for: (0) ARG 58 H on: HN External atom name remapped for: (0) LEU 59 H on: HN External atom name remapped for: (0) LEU 59 H on: HN External atom name remapped for: (0) TYR 60 H on: HN External atom name remapped for: (0) ASP 125 H on: HN External atom name remapped for: (0) MET 126 H on: HN External atom name remapped for: (0) TYR 60 H on: HN External atom name remapped for: (0) TYR 60 H on: HN External atom name remapped for: (0) ILE 63 H on: HN External atom name remapped for: (0) VAL 64 H on: HN External atom name remapped for: (0) TRP 118 H on: HN External atom name remapped for: (0) GLY 69 H on: HN External atom name remapped for: (0) LYS 68 H on: HN External atom name remapped for: (0) LYS 68 H on: HN External atom name remapped for: (0) GLU 70 H on: HN External atom name remapped for: (0) GLU 70 H on: HN External atom name remapped for: (0) GLU 70 H on: HN External atom name remapped for: (0) VAL 71 H on: HN External atom name remapped for: (0) HIS 72 H on: HN External atom name remapped for: (0) GLY 73 H on: HN External atom name remapped for: (0) LYS 74 H on: HN External atom name remapped for: (0) LYS 74 H on: HN External atom name remapped for: (0) LYS 74 H on: HN External atom name remapped for: (0) LYS 74 H on: HN External atom name remapped for: (0) VAL 75 H on: HN External atom name remapped for: (0) VAL 75 H on: HN External atom name remapped for: (0) VAL 75 H on: HN External atom name remapped for: (0) LEU 76 H on: HN External atom name remapped for: (0) MET 77 H on: HN External atom name remapped for: (0) LEU 76 H on: HN External atom name remapped for: (0) MET 77 H on: HN External atom name remapped for: (0) MET 77 H on: HN External atom name remapped for: (0) MET 77 H on: HN External atom name remapped for: (0) GLY 78 H on: HN External atom name remapped for: (0) GLY 78 H on: HN External atom name remapped for: (0) GLY 78 H on: HN External atom name remapped for: (0) VAL 79 H on: HN External atom name remapped for: (0) THR 80 H on: HN External atom name remapped for: (0) GLU 83 H on: HN External atom name remapped for: (0) LEU 84 H on: HN External atom name remapped for: (0) THR 80 H on: HN External atom name remapped for: (0) ASP 82 H on: HN External atom name remapped for: (0) GLU 83 H on: HN External atom name remapped for: (0) GLU 83 H on: HN External atom name remapped for: (0) GLU 83 H on: HN External atom name remapped for: (0) LEU 84 H on: HN External atom name remapped for: (0) LEU 84 H on: HN External atom name remapped for: (0) GLU 85 H on: HN External atom name remapped for: (0) GLU 85 H on: HN External atom name remapped for: (0) ASN 86 H on: HN External atom name remapped for: (0) LEU 87 H on: HN External atom name remapped for: (0) ASP 88 H on: HN External atom name remapped for: (0) GLU 85 H on: HN External atom name remapped for: (0) GLU 85 H on: HN External atom name remapped for: (0) ASN 86 H on: HN External atom name remapped for: (0) ASN 86 H on: HN External atom name remapped for: (0) ASN 86 H on: HN External atom name remapped for: (0) ASP 88 H on: HN External atom name remapped for: (0) ASP 88 H on: HN External atom name remapped for: (0) VAL 90 H on: HN External atom name remapped for: (0) ASP 88 H on: HN External atom name remapped for: (0) VAL 90 H on: HN External atom name remapped for: (0) GLU 91 H on: HN External atom name remapped for: (0) GLU 91 H on: HN External atom name remapped for: (0) ASN 93 H on: HN External atom name remapped for: (0) GLU 94 H on: HN External atom name remapped for: (0) TYR 95 H on: HN External atom name remapped for: (0) GLU 96 H on: HN External atom name remapped for: (0) GLU 96 H on: HN External atom name remapped for: (0) GLU 96 H on: HN External atom name remapped for: (0) GLU 96 H on: HN External atom name remapped for: (0) ARG 97 H on: HN External atom name remapped for: (0) ARG 97 H on: HN External atom name remapped for: (0) VAL 98 H on: HN External atom name remapped for: (0) ARG 97 H on: HN External atom name remapped for: (0) ARG 97 H on: HN External atom name remapped for: (0) ARG 97 H on: HN External atom name remapped for: (0) VAL 98 H on: HN External atom name remapped for: (0) VAL 98 H on: HN External atom name remapped for: (0) THR 115 H on: HN External atom name remapped for: (0) VAL 98 H on: HN External atom name remapped for: (0) VAL 98 H on: HN External atom name remapped for: (0) VAL 100 H on: HN External atom name remapped for: (0) THR 115 H on: HN External atom name remapped for: (0) MET 117 H on: HN External atom name remapped for: (0) VAL 100 H on: HN External atom name remapped for: (0) VAL 100 H on: HN External atom name remapped for: (0) VAL 100 H on: HN External atom name remapped for: (0) VAL 100 H on: HN External atom name remapped for: (0) VAL 113 H on: HN External atom name remapped for: (0) THR 115 H on: HN External atom name remapped for: (0) ALA 112 H on: HN External atom name remapped for: (0) VAL 113 H on: HN External atom name remapped for: (0) ILE 102 H on: HN External atom name remapped for: (0) VAL 103 H on: HN External atom name remapped for: (0) ALA 112 H on: HN External atom name remapped for: (0) VAL 113 H on: HN External atom name remapped for: (0) VAL 103 H on: HN External atom name remapped for: (0) ARG 104 H on: HN External atom name remapped for: (0) SER 108 H on: HN External atom name remapped for: (0) GLU 109 H on: HN External atom name remapped for: (0) LYS 110 H on: HN External atom name remapped for: (0) MET 111 H on: HN External atom name remapped for: (0) ARG 104 H on: HN External atom name remapped for: (0) ARG 104 H on: HN External atom name remapped for: (0) ASP 106 H on: HN External atom name remapped for: (0) ASN 107 H on: HN External atom name remapped for: (0) GLU 109 H on: HN External atom name remapped for: (0) ASP 106 H on: HN External atom name remapped for: (0) ASN 107 H on: HN External atom name remapped for: (0) ASN 107 H on: HN External atom name remapped for: (0) GLU 105 H on: HN External atom name remapped for: (0) GLU 105 H on: HN External atom name remapped for: (0) ASP 106 H on: HN External atom name remapped for: (0) ASP 106 H on: HN External atom name remapped for: (0) ASP 106 H on: HN External atom name remapped for: (0) ASN 107 H on: HN External atom name remapped for: (0) ASN 107 H on: HN External atom name remapped for: (0) SER 108 H on: HN External atom name remapped for: (0) SER 108 H on: HN External atom name remapped for: (0) SER 108 H on: HN External atom name remapped for: (0) GLU 109 H on: HN External atom name remapped for: (0) GLU 109 H on: HN External atom name remapped for: (0) LYS 110 H on: HN External atom name remapped for: (0) LYS 110 H on: HN External atom name remapped for: (0) LYS 110 H on: HN External atom name remapped for: (0) LYS 110 H on: HN External atom name remapped for: (0) MET 111 H on: HN External atom name remapped for: (0) MET 111 H on: HN External atom name remapped for: (0) MET 111 H on: HN External atom name remapped for: (0) MET 111 H on: HN External atom name remapped for: (0) ALA 112 H on: HN External atom name remapped for: (0) ALA 112 H on: HN External atom name remapped for: (0) ALA 112 H on: HN External atom name remapped for: (0) VAL 113 H on: HN External atom name remapped for: (0) LYS 114 H on: HN External atom name remapped for: (0) LYS 114 H on: HN External atom name remapped for: (0) THR 115 H on: HN External atom name remapped for: (0) TYR 116 H on: HN External atom name remapped for: (0) MET 117 H on: HN External atom name remapped for: (0) MET 117 H on: HN External atom name remapped for: (0) TRP 118 H on: HN External atom name remapped for: (0) TRP 118 H on: HN External atom name remapped for: (0) ILE 119 H on: HN External atom name remapped for: (0) LYS 121 H on: HN External atom name remapped for: (0) LYS 121 H on: HN External atom name remapped for: (0) ASP 123 H on: HN External atom name remapped for: (0) ASP 123 H on: HN External atom name remapped for: (0) ASP 123 H on: HN External atom name remapped for: (0) ASP 125 H on: HN External atom name remapped for: (0) MET 126 H on: HN External atom name remapped for: (0) ASP 125 H on: HN External atom name remapped for: (0) ASP 125 H on: HN External atom name remapped for: (0) MET 126 H on: HN External atom name remapped for: (0) ASP 125 H on: HN External atom name remapped for: (0) ASP 125 H on: HN External atom name remapped for: (0) MET 126 H on: HN External atom name remapped for: (0) GLY 128 H on: HN External atom name remapped for: (0) GLY 128 H on: HN External atom name remapped for: (0) GLU 129 H on: HN External atom name remapped for: (0) TRP 130 H on: HN External atom name remapped for: (0) GLU 133 H on: HN External atom name remapped for: (0) GLU 133 H on: HN External atom name remapped for: (0) GLU 134 H on: HN External atom name remapped for: (0) GLU 134 H on: HN External atom name remapped for: (0) GLU 134 H on: HN External atom name remapped for: (0) GLU 134 H on: HN External atom name remapped for: (0) TRP 135 H on: HN External atom name remapped for: (0) TRP 135 H on: HN External atom name remapped for: (0) LEU 138 H on: HN External atom name remapped for: (0) TRP 135 H on: HN External atom name remapped for: (0) LYS 136 H on: HN External atom name remapped for: (0) LYS 136 H on: HN External atom name remapped for: (0) ARG 137 H on: HN External atom name remapped for: (0) ARG 137 H on: HN External atom name remapped for: (0) ARG 137 H on: HN External atom name remapped for: (0) LEU 138 H on: HN External atom name remapped for: (0) HIS 139 H on: HN External atom name remapped for: (0) LEU 138 H on: HN External atom name remapped for: (0) HIS 139 H on: HN External atom name remapped for: (0) LEU 138 H on: HN External atom name remapped for: (0) HIS 139 H on: HN External atom name remapped for: (0) HIS 139 H on: HN External atom name remapped for: (0) HIS 139 H on: HN External atom name remapped for: (0) LYS 140 H on: HN External atom name remapped for: (0) LYS 140 H on: HN External atom name remapped for: (0) LYS 141 H on: HN External atom name remapped for: (0) LYS 142 H on: HN External atom name remapped for: (0) LYS 142 H on: HN External atom name remapped for: (0) LYS 142 H on: HN External atom name remapped for: (0) PHE 143 H on: HN External atom name remapped for: (0) ILE 144 H on: HN External atom name remapped for: (0) GLU 145 H on: HN External atom name remapped for: (0) ILE 144 H on: HN External atom name remapped for: (0) GLU 145 H on: HN External atom name remapped for: (0) GLU 145 H on: HN External atom name remapped for: (0) THR 146 H on: HN External atom name remapped for: (0) THR 146 H on: HN External atom name remapped for: (0) LYS 148 H on: HN External atom name remapped for: (0) LYS 148 H on: HN External atom name remapped for: (0) ILE 150 H on: HN External atom name remapped for: (0) MET 151 H on: HN External atom name remapped for: (0) MET 151 H on: HN External atom name remapped for: (0) GLU 152 H on: HN External atom name remapped for: (0) GLU 152 H on: HN External atom name remapped for: (0) GLU 152 H on: HN External atom name remapped for: (0) CYS 153 H on: HN External atom name remapped for: (0) CYS 153 H on: HN External atom name remapped for: (0) CYS 153 H on: HN External atom name remapped for: (0) CYS 153 H on: HN External atom name remapped for: (0) LYS 154 H on: HN External atom name remapped for: (0) LYS 154 H on: HN External atom name remapped for: (0) LYS 154 H on: HN External atom name remapped for: (0) LYS 154 H on: HN External atom name remapped for: (0) LYS 155 H on: HN External atom name remapped for: (0) LYS 155 H on: HN External atom name remapped for: (0) LYS 155 H on: HN External atom name remapped for: (0) LYS 156 H on: HN External atom name remapped for: (0) GLN 158 H on: HN External atom name remapped for: (0) ASP 163 H on: HN External atom name remapped for: (0) VAL 168 H on: HN External atom name remapped for: (0) VAL 168 H on: HN External atom name remapped for: (0) LEU 169 H on: HN External atom name remapped for: (0) LEU 169 H on: HN External atom name remapped for: (0) ASP 172 H on: HN External atom name remapped for: (0) ASP 172 H on: HN External atom name remapped for: (0) ASP 172 H on: HN * One or more atoms could not be found in the AtomLIB (in ProcessDROutput: Beginning restraint output) (in MapAtomsInDRestraints: preparing to map atom names in the restraint list) Now opening: /u/jurgen/src/aqua3.2/data/AtomLIB-xplor (in ProcessAtomLIB: reading standard AtomLIB) (in ProcessAtomLIB: 677 atom name definitions read) (in MapAtomsIn1DR: mapping internal to external atom names) (in MapAtomsIn1DR: using routine FindAtom3) (in MapAtomsIn1DR: guessing OFF) * Distance restraints have been written (in ProcessDROutput: Restraint output finished)