+------------------------------------------------------------------------------+ |____/\/\______/\/\__/\/\/\/\/\/\__/\/\____/\/\________________________________| |____/\/\/\__/\/\/\______/\/\______/\/\__/\/\________/\/\__________/\/\________| |____/\/\/\/\/\/\/\______/\/\______/\/\/\/\______/\/\/\/\/\/\__/\/\/\/\/\/\____| |____/\/\__/\__/\/\______/\/\______/\/\__/\/\________/\/\__________/\/\________| |____/\/\______/\/\______/\/\______/\/\____/\/\________________________________| +------------------------------------------------------------------------------+ | | | ____ ____ | | / \ / \ | | / \/ \ | | \ / | | \ / | | / \ | | / \ | | \ /\ / | | \____/ \____/ | | | | MTK++ 0.2.0 | | | | Copyright (C) 2005-2010 (see AUTHORS file for a list of contributors) | | | | MTK++ is free software; you can redistribute it and/or modify | | it under the terms of the GNU Lesser General Public License as published by | | the Free Software Foundation; either version 3 of the License, or | | (at your option) any later version. | | | | MTK++ is distributed in the hope that it will be useful, | | but WITHOUT ANY WARRANTY; without even the implied warranty of | | MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the | | GNU Lessser General Public License for more details. | | | | You should have received a copy of the GNU Lesser General Public License | | along with this program. If not, see . | | | +------------------------------------------------------------------------------+ | | | This program uses the MTK++ package. | | | +------------------------------------------------------------------------------+ | | | MCPB | | Martin B. Peters | | Copyright (c) 2005-2011 | | All Rights Reserved. | | | +------------------------------------------------------------------------------+ ### ### ### ### ### MTK++ Info ### ### Function: readInputFile ### ### Message: Commands read: source 1fx7_ms2_settings.bcl createStdGroup NAME copyStdResidue aminoAcids94/MET NAME/MEF copyStdResidue aminoAcids94/CYM NAME/CYF copyStdResidue aminoAcids94/GLU NAME/GLT copyStdResidue aminoAcids94/HID NAME/HIT copyStdResidue aminoAcids94/MOH NAME/OH1 copyStdResidue metals/.FE NAME/FE2 copyAtomType parm99/S NAME/SA # from xleap we identify the atom type for NE2 in HID. It is called NB and thus that is copied. Same is done for all other atoms bonded to the metal copyAtomType parm99/SH NAME/SB copyAtomType parm99/O NAME/OC copyAtomType parm99/O2 NAME/OD copyAtomType parm99/NB NAME/NL setAtomType NAME/MEF/.SD. NAME/SA #assign each atom there respective atom type setAtomType NAME/CYF/.SG. NAME/SB setAtomType NAME/CYF/.O.. NAME/OC setAtomType NAME/GLT/.OE1 NAME/OD setAtomType NAME/HIT/.NE2 NAME/NL writeLib NAME NAME.xml readPdb NAME NAME_fixed.pdb assignDisulfideBonds atomType assignConnectivity addHs /NAME/ createMolecule MS2 createResidue MEF in MS2 addToResidue /NAME/MS2/MEF /NAME/1/MET-10 not bb createResidue CYF in MS2 addToResidue /NAME/MS2/CYF /NAME/1/CYM-102 not bb createResidue GLT in MS2 addToResidue /NAME/MS2/GLT /NAME/1/GLU-105 not bb createResidue HIT in MS2 addToResidue /NAME/MS2/HIT /NAME/1/HID-106 not bb createResidue FE2 in MS2 addToResidue /NAME/MS2/FE2 /NAME/2/.FE-500/FE.. createResidue OH1 in MS2 addToResidue /NAME/MS2/OH1 /NAME/3/MOH-600 not bb addFragment terminal/CH3 bd /NAME/MS2/MEF-1/.CB. ag /NAME/MS2/MEF-1/.CG. tr /NAME/MS2/MEF-1/.SD. 47.88 addFragment terminal/CH3 bd /NAME/MS2/CYF-2/.N.. ag /NAME/MS2/CYF-2/.CA. tr /NAME/MS2/CYF-2/.C.. 114.43 addFragment terminal/CH3 bd /NAME/MS2/GLT-3/.CB. ag /NAME/MS2/GLT-3/.CG. tr /NAME/MS2/GLT-3/.CD. 346.3 addFragment terminal/CH3 bd /NAME/MS2/HIT-4/.CB. ag /NAME/MS2/HIT-4/.CG. tr /NAME/MS2/HIT-4/.ND1 245.56 createBond /NAME/MS2/FE2/FE.. /NAME/MS2/MEF/.SD. createBond /NAME/MS2/FE2/FE.. /NAME/MS2/CYF/.SG. createBond /NAME/MS2/FE2/FE.. /NAME/MS2/CYF/.O.. createBond /NAME/MS2/FE2/FE.. /NAME/MS2/GLT/.OE1 createBond /NAME/MS2/FE2/FE.. /NAME/MS2/HIT/.NE2 createBond /NAME/MS2/FE2/FE.. /NAME/MS2/OH1/.O.. atomType /NAME/MS2 assignParameters /NAME/MS2 addBondAndAngleParameters /NAME/MS2 NAME writeParams NAME NAME_params.xml writePdb /NAME/MS2 NAME_sidechain.pdb writeMol /NAME/MS2 NAME_sidechain.mol writeSdf /NAME/MS2 NAME_sidechain.sdf levelOfTheory B3LYP basisSet 6-311G* clusterCharge MS2 0 clusterSpin 1 gaussianNProc 8 gaussianMem 3000MB gaussianOptAndFC /NAME/MS2 NAME_sidechain.com quit ### ### ### ### ### ### ### ### ### MTK++ ### ### Function: elementParser ### ### Message: Reading XML with TINYXML ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: elementParser ### ### Message: Reading /usr/local/amber11/dat/mtkpp/elements.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: readInputFile ### ### Message: Commands read: set NAME 1fx7_ms2 loadParam /usr/local/amber11/dat/mtkpp/parm99.xml loadParam /usr/local/amber11/dat/mtkpp/parm_gaff.xml loadParam /usr/local/amber11/dat/mtkpp/metals/metalParm.xml loadLib /usr/local/amber11/dat/mtkpp/amino94.xml loadLib /usr/local/amber11/dat/mtkpp/aminont94.xml loadLib /usr/local/amber11/dat/mtkpp/aminoct94.xml loadLib /usr/local/amber11/dat/mtkpp/fragLib/terminal.xml loadLib /usr/local/amber11/dat/mtkpp/metals/metals.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: set ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: loadParam ### ### ### ### ### ### ### ### ### MTK++ ### ### Function: paramParser ### ### Message: Reading XML with TINYXML ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: paramParser ### ### Message: Reading /usr/local/amber11/dat/mtkpp/parm99.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: loadParam ### ### ### ### ### ### ### ### ### MTK++ ### ### Function: paramParser ### ### Message: Reading XML with TINYXML ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: paramParser ### ### Message: Reading /usr/local/amber11/dat/mtkpp/parm_gaff.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: loadParam ### ### ### ### ### ### ### ### ### MTK++ ### ### Function: paramParser ### ### Message: Reading XML with TINYXML ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: paramParser ### ### Message: Reading /usr/local/amber11/dat/mtkpp/metals/metalParm.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: loadLib ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Reading /usr/local/amber11/dat/mtkpp/amino94.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: loadLib ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Reading /usr/local/amber11/dat/mtkpp/aminont94.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: loadLib ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Reading /usr/local/amber11/dat/mtkpp/aminoct94.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: loadLib ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Reading /usr/local/amber11/dat/mtkpp/fragLib/terminal.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: loadLib ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Reading /usr/local/amber11/dat/mtkpp/metals/metals.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: createStdGroup ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: copyStdResidue ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: copyStdResidue ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: copyStdResidue ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: copyStdResidue ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: copyStdResidue ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: copyStdResidue ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: copyAtomType ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: copyAtomType ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: copyAtomType ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: copyAtomType ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: copyAtomType ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: setAtomType ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: setAtomType ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: setAtomType ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: setAtomType ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: setAtomType ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: writeLib ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Writing 1fx7_ms2.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: readPdb ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: pdbParser::read ### ### Message: MET76 already contains CB ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: pdbParser::read ### ### Message: MET76 already contains CG ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: pdbParser::read ### ### Message: MET76 already contains SD ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: pdbParser::read ### ### Message: MET76 already contains CE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: pdbParser::read ### ### Message: MET108 already contains CB ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: pdbParser::read ### ### Message: MET108 already contains CG ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: pdbParser::read ### ### Message: MET108 already contains SD ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: pdbParser::read ### ### Message: MET108 already contains CE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: pdbParser::read ### ### Message: MET221 already contains CB ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: pdbParser::read ### ### Message: MET221 already contains CG ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: pdbParser::read ### ### Message: MET221 already contains SD ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: pdbParser::read ### ### Message: MET221 already contains CE ### ### ### ### ### ### ### ### ### MTK++ Warning ### ### Function: pdbParser ### ### Message: Can't determine 1-letter code for FE. Using 'X'. ### ### ### ### ### ### ### ### ### MTK++ Warning ### ### Function: pdbParser ### ### Message: Can't determine 1-letter code for MOH. Using 'X'. ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: assignDisulfideBonds ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: atomType ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: atomTyper::perceiveHistidines ### ### Message: Perceiving Histidine Residue Types HIS:61 HIS:79 HIS:98 HIS:173 HIS:212 HIS:219 HIS:223 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: atomTyper::perceiveCysteines ### ### Message: Perceiving Cysteines Residue Types CYS:102 Setting to CYM ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: atomTyper::atomTypeByLib ### ### Message: Residue: 1 Assigned MET (s) Residue: 2 Assigned ASN (l) Residue: 3 Assigned GLU (l) Residue: 4 Assigned LEU (l) Residue: 5 Assigned VAL (l) Residue: 6 Assigned ASP (l) Residue: 7 Assigned THR (l) Residue: 8 Assigned THR (l) Residue: 9 Assigned GLU (l) Residue: 10 Assigned MET (l) Residue: 11 Assigned TYR (l) Residue: 12 Assigned LEU (l) Residue: 13 Assigned ARG (l) Residue: 14 Assigned THR (l) Residue: 15 Assigned ILE (l) Residue: 16 Assigned TYR (l) Residue: 17 Assigned ASP (l) Residue: 18 Assigned LEU (l) Residue: 19 Assigned GLU (l) Residue: 20 Assigned GLU (l) Residue: 21 Assigned GLU (l) Residue: 22 Assigned GLY (l) Residue: 23 Assigned VAL (l) Residue: 24 Assigned THR (l) Residue: 25 Assigned PRO (l) Residue: 26 Assigned LEU (l) Residue: 27 Assigned ARG (l) Residue: 28 Assigned ALA (l) Residue: 29 Assigned ARG (l) Residue: 30 Assigned ILE (l) Residue: 31 Assigned ALA (l) Residue: 32 Assigned GLU (l) Residue: 33 Assigned ARG (l) Residue: 34 Assigned LEU (l) Residue: 35 Assigned ASP (l) Residue: 36 Assigned GLN (l) Residue: 37 Assigned SER (l) Residue: 38 Assigned GLY (l) Residue: 39 Assigned PRO (l) Residue: 40 Assigned THR (l) Residue: 41 Assigned VAL (l) Residue: 42 Assigned SER (l) Residue: 43 Assigned GLN (l) Residue: 44 Assigned THR (l) Residue: 45 Assigned VAL (l) Residue: 46 Assigned SER (l) Residue: 47 Assigned ARG (l) Residue: 48 Assigned MET (l) Residue: 49 Assigned GLU (l) Residue: 50 Assigned ARG (l) Residue: 51 Assigned ASP (l) Residue: 52 Assigned GLY (l) Residue: 53 Assigned LEU (l) Residue: 54 Assigned LEU (l) Residue: 55 Assigned ARG (l) Residue: 56 Assigned VAL (l) Residue: 57 Assigned ALA (l) Residue: 58 Assigned GLY (l) Residue: 59 Assigned ASP (l) Residue: 60 Assigned ARG (l) Residue: 61 Assigned HIS (l) Residue: 62 Assigned LEU (l) Residue: 63 Assigned GLU (l) Residue: 64 Assigned LEU (l) Residue: 65 Assigned THR (l) Residue: 66 Assigned GLU (l) Residue: 67 Assigned LYS (l) Residue: 68 Assigned GLY (l) Residue: 69 Assigned ARG (l) Residue: 70 Assigned ALA (l) Residue: 71 Assigned LEU (l) Residue: 72 Assigned ALA (l) Residue: 73 Assigned ILE (l) Residue: 74 Assigned ALA (l) Residue: 75 Assigned VAL (l) Residue: 76 Assigned MET (l) Residue: 77 Assigned ARG (l) Residue: 78 Assigned LYS (l) Residue: 79 Assigned HIS (l) Residue: 80 Assigned ARG (l) Residue: 81 Assigned LEU (l) Residue: 82 Assigned ALA (l) Residue: 83 Assigned GLU (l) Residue: 84 Assigned ARG (l) Residue: 85 Assigned LEU (l) Residue: 86 Assigned LEU (l) Residue: 87 Assigned VAL (l) Residue: 88 Assigned ASP (l) Residue: 89 Assigned VAL (l) Residue: 90 Assigned ILE (l) Residue: 91 Assigned GLY (l) Residue: 92 Assigned LEU (l) Residue: 93 Assigned PRO (l) Residue: 94 Assigned TRP (l) Residue: 95 Assigned GLU (l) Residue: 96 Assigned GLU (l) Residue: 97 Assigned VAL (l) Residue: 98 Assigned HIS (l) Residue: 99 Assigned ALA (l) Residue: 100 Assigned GLU (l) Residue: 101 Assigned ALA (l) Residue: 102 Assigned CYM (l) Residue: 103 Assigned ARG (l) Residue: 104 Assigned TRP (l) Residue: 105 Assigned GLU (l) Residue: 106 Assigned HID (l) Residue: 107 Assigned VAL (l) Residue: 108 Assigned MET (l) Residue: 109 Assigned SER (l) Residue: 110 Assigned GLU (l) Residue: 111 Assigned ASP (l) Residue: 112 Assigned VAL (l) Residue: 113 Assigned GLU (l) Residue: 114 Assigned ARG (l) Residue: 115 Assigned ARG (l) Residue: 116 Assigned LEU (l) Residue: 117 Assigned VAL (l) Residue: 118 Assigned LYS (l) Residue: 119 Assigned VAL (l) Residue: 120 Assigned LEU (l) Residue: 121 Assigned ASN (l) Residue: 122 Assigned ASN (l) Residue: 123 Assigned PRO (l) Residue: 124 Assigned THR (l) Residue: 125 Assigned THR (l) Residue: 126 Assigned SER (l) Residue: 127 Assigned PRO (l) Residue: 128 Assigned PHE (l) Residue: 129 Assigned GLY (l) Residue: 130 Assigned ASN (l) Residue: 131 Assigned PRO (l) Residue: 132 Assigned ILE (l) Residue: 133 Assigned PRO (l) Residue: 134 Assigned GLY (l) Residue: 135 Assigned LEU (l) Residue: 136 Assigned ASP (l) Residue: 137 Assigned GLU (l) Residue: 138 Assigned LEU (l) Residue: 139 Assigned GLY (l) Residue: 140 Assigned VAL (l) Residue: 141 Assigned GLY (l) Residue: 142 Assigned PRO (l) Residue: 143 Assigned GLU (l) Residue: 144 Assigned PRO (l) Residue: 145 Assigned GLY (l) Residue: 146 Assigned ALA (l) Residue: 147 Assigned ASP (l) Residue: 148 Assigned ASP (l) Residue: 149 Assigned ALA (l) Residue: 150 Assigned ASN (l) Residue: 151 Assigned LEU (l) Residue: 152 Assigned VAL (l) Residue: 153 Assigned ARG (l) Residue: 154 Assigned LEU (l) Residue: 155 Assigned THR (l) Residue: 156 Assigned GLU (l) Residue: 157 Assigned LEU (l) Residue: 158 Assigned PRO (l) Residue: 159 Assigned ALA (l) Residue: 160 Assigned GLY (l) Residue: 161 Assigned SER (l) Residue: 162 Assigned PRO (l) Residue: 163 Assigned VAL (l) Residue: 164 Assigned ALA (l) Residue: 165 Assigned VAL (l) Residue: 166 Assigned VAL (l) Residue: 167 Assigned VAL (l) Residue: 168 Assigned ARG (l) Residue: 169 Assigned GLN (l) Residue: 170 Assigned LEU (l) Residue: 171 Assigned THR (l) Residue: 172 Assigned GLU (l) Residue: 173 Assigned HIS (l) Residue: 174 Assigned VAL (l) Residue: 175 Assigned GLN (l) Residue: 176 Assigned GLY (l) Residue: 177 Assigned ASP (l) Residue: 178 Assigned ILE (l) Residue: 179 Assigned ASP (l) Residue: 180 Assigned LEU (l) Residue: 181 Assigned ILE (l) Residue: 182 Assigned THR (l) Residue: 183 Assigned ARG (l) Residue: 184 Assigned LEU (l) Residue: 185 Assigned LYS (l) Residue: 186 Assigned ASP (l) Residue: 187 Assigned ALA (l) Residue: 188 Assigned GLY (l) Residue: 189 Assigned VAL (l) Residue: 190 Assigned VAL (l) Residue: 191 Assigned PRO (l) Residue: 192 Assigned ASN (l) Residue: 193 Assigned ALA (l) Residue: 194 Assigned ARG (l) Residue: 195 Assigned VAL (l) Residue: 196 Assigned THR (l) Residue: 197 Assigned VAL (l) Residue: 198 Assigned GLU (l) Residue: 199 Assigned THR (l) Residue: 200 Assigned THR (l) Residue: 201 Assigned PRO (l) Residue: 202 Assigned GLY (l) Residue: 203 Assigned GLY (l) Residue: 204 Assigned GLY (l) Residue: 205 Assigned VAL (l) Residue: 206 Assigned THR (l) Residue: 207 Assigned ILE (l) Residue: 208 Assigned VAL (l) Residue: 209 Assigned ILE (l) Residue: 210 Assigned PRO (l) Residue: 211 Assigned GLY (l) Residue: 212 Assigned HIS (l) Residue: 213 Assigned GLU (l) Residue: 214 Assigned ASN (l) Residue: 215 Assigned VAL (l) Residue: 216 Assigned THR (l) Residue: 217 Assigned LEU (l) Residue: 218 Assigned PRO (l) Residue: 219 Assigned HIS (l) Residue: 220 Assigned GLU (l) Residue: 221 Assigned MET (l) Residue: 222 Assigned ALA (l) Residue: 223 Assigned HIS (l) Residue: 224 Assigned ALA (l) Residue: 225 Assigned VAL (l) Residue: 226 Assigned LYS (l) Residue: 227 Assigned VAL (l) Residue: 228 Assigned GLU (l) Residue: 229 Assigned LYS (l) Residue: 230 Assigned VAL (e) ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: atomTyper::atomTypeByLib ### ### Message: Residue: 500 Assigned FE (m) ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: atomTyper::atomTypeByLib ### ### Message: Residue: 600 Assigned MOH (m) ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: assignConnectivity ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::run ### ### Message: Collection Begin ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignBonds ### ### Message: Molecule Begin # 1 MET: 7 bonds were added. ASN: 8 bonds were added. GLU: 9 bonds were added. LEU: 8 bonds were added. VAL: 7 bonds were added. ASP: 8 bonds were added. THR: 7 bonds were added. THR: 7 bonds were added. GLU: 9 bonds were added. MET: 8 bonds were added. TYR: 13 bonds were added. LEU: 8 bonds were added. ARG: 11 bonds were added. THR: 7 bonds were added. ILE: 8 bonds were added. TYR: 13 bonds were added. ASP: 8 bonds were added. LEU: 8 bonds were added. GLU: 9 bonds were added. GLU: 9 bonds were added. GLU: 9 bonds were added. GLY: 4 bonds were added. VAL: 7 bonds were added. THR: 7 bonds were added. PRO: 8 bonds were added. LEU: 8 bonds were added. ARG: 11 bonds were added. ALA: 5 bonds were added. ARG: 11 bonds were added. ILE: 8 bonds were added. ALA: 5 bonds were added. GLU: 9 bonds were added. ARG: 11 bonds were added. LEU: 8 bonds were added. ASP: 8 bonds were added. GLN: 9 bonds were added. SER: 6 bonds were added. GLY: 4 bonds were added. PRO: 8 bonds were added. THR: 7 bonds were added. VAL: 7 bonds were added. SER: 6 bonds were added. GLN: 9 bonds were added. THR: 7 bonds were added. VAL: 7 bonds were added. SER: 6 bonds were added. ARG: 11 bonds were added. MET: 8 bonds were added. GLU: 9 bonds were added. ARG: 11 bonds were added. ASP: 8 bonds were added. GLY: 4 bonds were added. LEU: 8 bonds were added. LEU: 8 bonds were added. ARG: 11 bonds were added. VAL: 7 bonds were added. ALA: 5 bonds were added. GLY: 4 bonds were added. ASP: 8 bonds were added. ARG: 11 bonds were added. HIS: 11 bonds were added. LEU: 8 bonds were added. GLU: 9 bonds were added. LEU: 8 bonds were added. THR: 7 bonds were added. GLU: 9 bonds were added. LYS: 9 bonds were added. GLY: 4 bonds were added. ARG: 11 bonds were added. ALA: 5 bonds were added. LEU: 8 bonds were added. ALA: 5 bonds were added. ILE: 8 bonds were added. ALA: 5 bonds were added. VAL: 7 bonds were added. MET: 8 bonds were added. ARG: 11 bonds were added. LYS: 9 bonds were added. HIS: 11 bonds were added. ARG: 11 bonds were added. LEU: 8 bonds were added. ALA: 5 bonds were added. GLU: 9 bonds were added. ARG: 11 bonds were added. LEU: 8 bonds were added. LEU: 8 bonds were added. VAL: 7 bonds were added. ASP: 8 bonds were added. VAL: 7 bonds were added. ILE: 8 bonds were added. GLY: 4 bonds were added. LEU: 8 bonds were added. PRO: 8 bonds were added. TRP: 16 bonds were added. GLU: 9 bonds were added. GLU: 9 bonds were added. VAL: 7 bonds were added. HIS: 11 bonds were added. ALA: 5 bonds were added. GLU: 9 bonds were added. ALA: 5 bonds were added. CYM: 6 bonds were added. ARG: 11 bonds were added. TRP: 16 bonds were added. GLU: 9 bonds were added. HID: 11 bonds were added. VAL: 7 bonds were added. MET: 8 bonds were added. SER: 6 bonds were added. GLU: 9 bonds were added. ASP: 8 bonds were added. VAL: 7 bonds were added. GLU: 9 bonds were added. ARG: 11 bonds were added. ARG: 11 bonds were added. LEU: 8 bonds were added. VAL: 7 bonds were added. LYS: 9 bonds were added. VAL: 7 bonds were added. LEU: 8 bonds were added. ASN: 8 bonds were added. ASN: 8 bonds were added. PRO: 8 bonds were added. THR: 7 bonds were added. THR: 7 bonds were added. SER: 6 bonds were added. PRO: 8 bonds were added. PHE: 12 bonds were added. GLY: 4 bonds were added. ASN: 8 bonds were added. PRO: 8 bonds were added. ILE: 8 bonds were added. PRO: 8 bonds were added. GLY: 4 bonds were added. LEU: 8 bonds were added. ASP: 8 bonds were added. GLU: 9 bonds were added. LEU: 8 bonds were added. GLY: 4 bonds were added. VAL: 7 bonds were added. GLY: 4 bonds were added. PRO: 8 bonds were added. GLU: 9 bonds were added. PRO: 8 bonds were added. GLY: 4 bonds were added. ALA: 5 bonds were added. ASP: 5 bonds were added. ASP: 5 bonds were added. ALA: 5 bonds were added. ASN: 8 bonds were added. LEU: 8 bonds were added. VAL: 7 bonds were added. ARG: 11 bonds were added. LEU: 8 bonds were added. THR: 7 bonds were added. GLU: 9 bonds were added. LEU: 8 bonds were added. PRO: 8 bonds were added. ALA: 5 bonds were added. GLY: 4 bonds were added. SER: 6 bonds were added. PRO: 8 bonds were added. VAL: 7 bonds were added. ALA: 5 bonds were added. VAL: 7 bonds were added. VAL: 7 bonds were added. VAL: 7 bonds were added. ARG: 11 bonds were added. GLN: 9 bonds were added. LEU: 8 bonds were added. THR: 7 bonds were added. GLU: 9 bonds were added. HIS: 11 bonds were added. VAL: 7 bonds were added. GLN: 9 bonds were added. GLY: 4 bonds were added. ASP: 8 bonds were added. ILE: 8 bonds were added. ASP: 8 bonds were added. LEU: 8 bonds were added. ILE: 8 bonds were added. THR: 7 bonds were added. ARG: 11 bonds were added. LEU: 8 bonds were added. LYS: 9 bonds were added. ASP: 8 bonds were added. ALA: 5 bonds were added. GLY: 4 bonds were added. VAL: 7 bonds were added. VAL: 7 bonds were added. PRO: 8 bonds were added. ASN: 8 bonds were added. ALA: 5 bonds were added. ARG: 11 bonds were added. VAL: 7 bonds were added. THR: 7 bonds were added. VAL: 7 bonds were added. GLU: 9 bonds were added. THR: 7 bonds were added. THR: 7 bonds were added. PRO: 8 bonds were added. GLY: 4 bonds were added. GLY: 4 bonds were added. GLY: 4 bonds were added. VAL: 7 bonds were added. THR: 7 bonds were added. ILE: 8 bonds were added. VAL: 7 bonds were added. ILE: 8 bonds were added. PRO: 8 bonds were added. GLY: 4 bonds were added. HIS: 11 bonds were added. GLU: 9 bonds were added. ASN: 8 bonds were added. VAL: 7 bonds were added. THR: 7 bonds were added. LEU: 8 bonds were added. PRO: 8 bonds were added. HIS: 11 bonds were added. GLU: 9 bonds were added. MET: 8 bonds were added. ALA: 5 bonds were added. HIS: 11 bonds were added. ALA: 5 bonds were added. VAL: 7 bonds were added. LYS: 9 bonds were added. VAL: 7 bonds were added. GLU: 9 bonds were added. LYS: 9 bonds were added. VAL: 7 bonds were added. ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignBonds ### ### Message: Molecule Begin # 2 FE: 0 bonds were added. ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignBonds ### ### Message: Molecule Begin # 3 MOH: 0 bonds were added. ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignAngles ### ### Message: Molecule # 1 2444 angles were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignAngles ### ### Message: Molecule # 2 0 angles were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignAngles ### ### Message: Molecule # 3 0 angles were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: 2861 torsions were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: Molecule # 2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: 0 torsions were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: Molecule # 3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: 0 torsions were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignImpropers ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignImpropers ### ### Message: Molecule # 2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignImpropers ### ### Message: Molecule # 3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdBonds ### ### Message: Collection Begin ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdBonds ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdBonds ### ### Message: Molecule # 2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdBonds ### ### Message: Molecule # 3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdAngles ### ### Message: Collection Begin ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdAngles ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdAngles ### ### Message: Molecule # 2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdAngles ### ### Message: Molecule # 3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdTorsions ### ### Message: Collection Begin ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdTorsions ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdTorsions ### ### Message: Molecule # 2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdTorsions ### ### Message: Molecule # 3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: addHs ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1fx7_ms2/ ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: watProtonate::setup ### ### Message: Number of sphere grid points = 1098 Allocating sphereGridCoords: 3294 ints Allocating maxPairs: 1098 ints Allocating Hs: 106506 ints Allocating lonePairs: 213012 ints ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: protonate::runCol ### ### Message: 1fx7_ms2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: protonate::runMol ### ### Message: 1fx7_ms2_fixed ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::buildMissingAtoms ### ### Message: MET First 3 atom = 1-2-3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::buildDummyAtoms ### ### Message: First 3 atom = 1-2-3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 5-2-1 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 5-2-1 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 6-5-2 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 6-5-2 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 8-7-6 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 8-7-6 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 8-7-6 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for MET H1 - N -XXXX-XXXX distance = 1.01 angle = 2.26893 torsion = 0 H2 - N -XXXX-XXXX distance = 1.01 angle = 1.0472 torsion = 90 H3 - N -XXXX-XXXX distance = 1.01 angle = 1.0472 torsion = -90 HA - CA - N -XXXX distance = 1.09 angle = 1.91114 torsion = 300 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 177.976 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 297.976 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 289.995 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 409.995 HE1- CE - SD - CG distance = 1.09 angle = 1.91114 torsion = -240.1 HE2- CE - SD - CG distance = 1.09 angle = 1.91114 torsion = 239.9 HE3- CE - SD - CG distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 9-3-2 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 10-9-3 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 13-10-9 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 13-10-9 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 16-14-13 ND2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 16-14-13 ND2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ASN H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 353.494 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 414.532 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 294.328 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 414.328 HD21- ND2- CG - CB distance = 1.01 angle = 2.0909 torsion = -180.1 HD22- ND2- CG - CB distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 17-11-10 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 18-17-11 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 21-18-17 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 21-18-17 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 22-21-18 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 22-21-18 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.41 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 415.877 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 323.563 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 443.563 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 270.527 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 390.527 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 26-19-18 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 27-26-19 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 30-27-26 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 30-27-26 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 31-30-27 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 32-31-30 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 32-31-30 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 32-31-30 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 33-31-30 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 33-31-30 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 33-31-30 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.163 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 399.777 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 418.124 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 178.124 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 420.218 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 34-28-27 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 35-34-28 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 38-35-34 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 39-38-35 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 39-38-35 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 39-38-35 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 40-38-35 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 40-38-35 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 40-38-35 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 362.085 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 187.485 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 429.367 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 41-36-35 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 42-41-36 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 45-42-41 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 45-42-41 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ASP H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.757 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 343.563 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 304.947 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 424.947 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 49-43-42 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 50-49-43 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 53-50-49 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 55-53-50 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 55-53-50 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 55-53-50 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 54-53-50 OG1 has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for THR H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 363.26 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 418.602 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 422.838 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG1- OG1- CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 56-51-50 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 57-56-51 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 60-57-56 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 62-60-57 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 62-60-57 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 62-60-57 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 61-60-57 OG1 has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for THR H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.327 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 421.419 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 424.142 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG1- OG1- CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 63-58-57 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 64-63-58 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 67-64-63 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 67-64-63 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 68-67-64 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 68-67-64 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.741 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 413.29 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 406.913 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 166.913 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 306.952 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 426.952 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 72-65-64 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 73-72-65 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 76-73-72 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 76-73-72 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 77-76-73 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 77-76-73 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 79-78-77 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 79-78-77 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 79-78-77 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for MET H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.906 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 409.578 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 401.28 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 161.28 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 432.123 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 192.123 HE1- CE - SD - CG distance = 1.09 angle = 1.91114 torsion = -240.1 HE2- CE - SD - CG distance = 1.09 angle = 1.91114 torsion = 239.9 HE3- CE - SD - CG distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 80-74-73 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 81-80-74 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 84-81-80 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 84-81-80 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 86-85-84 CD1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 88-86-85 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 91-90-88 OH has 2 bonds, default torsion = 0 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 89-90-88 CE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 87-89-90 CD2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for TYR H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 355.645 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 414.687 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 389.881 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 149.881 HD1- CD1- CG - CB distance = 1.09 angle = 2.0944 torsion = 360.155 HE1- CE1- CD1- CG distance = 1.09 angle = 2.0944 torsion = 537.241 HH - OH - CZ - CE1 distance = 0.96 angle = 1.97222 torsion = 0 HE2- CE2- CZ - CE1 distance = 1.09 angle = 2.0944 torsion = 538.29 HD2- CD2- CE2- CZ distance = 1.09 angle = 2.0944 torsion = 182.264 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 92-82-81 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 93-92-82 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 96-93-92 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 96-93-92 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 97-96-93 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 98-97-96 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 98-97-96 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 98-97-96 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 99-97-96 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 99-97-96 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 99-97-96 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.837 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 419.647 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 413.426 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 173.426 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 423.883 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 100-94-93 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 101-100-94 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 104-101-100 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 104-101-100 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 105-104-101 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 105-104-101 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 106-105-104 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 106-105-104 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 107-106-105 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 109-108-107 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 109-108-107 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 110-108-107 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 110-108-107 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ARG H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.43 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 412.558 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 89.6097 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 329.61 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 86.9623 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 326.962 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 200.085 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 320.085 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 394.695 HH11- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH12- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 HH21- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH22- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 111-102-101 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 112-111-102 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 115-112-111 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 117-115-112 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 117-115-112 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 117-115-112 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 116-115-112 OG1 has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for THR H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.996 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 413.824 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 420.671 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG1- OG1- CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 118-113-112 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 119-118-113 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 122-119-118 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 124-122-119 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 124-122-119 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 124-122-119 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 123-122-119 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 123-122-119 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 125-123-122 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 125-123-122 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 125-123-122 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ILE H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.759 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 414.663 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 413.829 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 280.197 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 400.197 HD11- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 126-120-119 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 127-126-120 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 130-127-126 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 130-127-126 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 132-131-130 CD1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 134-132-131 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 137-136-134 OH has 2 bonds, default torsion = 0 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 135-136-134 CE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 133-135-136 CD2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for TYR H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.298 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 416.18 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 308.143 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 428.143 HD1- CD1- CG - CB distance = 1.09 angle = 2.0944 torsion = 360.189 HE1- CE1- CD1- CG distance = 1.09 angle = 2.0944 torsion = 180.296 HH - OH - CZ - CE1 distance = 0.96 angle = 1.97222 torsion = 0 HE2- CE2- CZ - CE1 distance = 1.09 angle = 2.0944 torsion = 181.15 HD2- CD2- CE2- CZ distance = 1.09 angle = 2.0944 torsion = 180.011 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 138-128-127 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 139-138-128 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 142-139-138 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 142-139-138 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ASP H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 355.525 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 423.538 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 401.718 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 161.718 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 146-140-139 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 147-146-140 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 150-147-146 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 150-147-146 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 151-150-147 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 152-151-150 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 152-151-150 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 152-151-150 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 153-151-150 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 153-151-150 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 153-151-150 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.99 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 419.681 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 407.882 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 167.882 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 406.604 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 154-148-147 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 155-154-148 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 158-155-154 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 158-155-154 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 159-158-155 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 159-158-155 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.479 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 411.02 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 418.101 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 178.101 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 304.651 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 424.651 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 163-156-155 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 164-163-156 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 167-164-163 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 167-164-163 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 168-167-164 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 168-167-164 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.529 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 416.494 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 399.235 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 159.235 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 312.363 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 432.363 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 172-165-164 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 173-172-165 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 176-173-172 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 176-173-172 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 177-176-173 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 177-176-173 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.45 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 401.571 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 413.651 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 173.651 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 278.945 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 398.945 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 181-174-173 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 182-181-174 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 182-181-174 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLY H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.328 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 194.522 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 314.522 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 185-183-182 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 186-185-183 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 189-186-185 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 190-189-186 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 190-189-186 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 190-189-186 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 191-189-186 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 191-189-186 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 191-189-186 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.86 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 363.462 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 187.87 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 192-187-186 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 193-192-187 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 196-193-192 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 198-196-193 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 198-196-193 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 198-196-193 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 197-196-193 OG1 has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for THR H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.706 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 414.604 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 431.365 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG1- OG1- CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 205-199-194 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 205-199-194 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 204-205-199 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 204-205-199 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 203-204-205 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 203-204-205 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 200-199-194 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for PRO HD2- CD - N - C distance = 1.09 angle = 1.91114 torsion = 94.4652 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 334.465 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 438.167 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 198.167 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 158.598 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 278.598 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 407.532 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 206-201-200 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 207-206-201 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 210-207-206 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 210-207-206 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 211-210-207 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 212-211-210 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 212-211-210 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 212-211-210 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 213-211-210 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 213-211-210 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 213-211-210 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.763 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 347.384 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 418.299 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 178.299 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 403.694 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 214-208-207 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 215-214-208 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 218-215-214 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 218-215-214 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 219-218-215 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 219-218-215 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 220-219-218 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 220-219-218 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 221-220-219 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 223-222-221 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 223-222-221 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 224-222-221 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 224-222-221 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ARG H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.551 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 423.014 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 396.455 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 156.455 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 288.775 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 408.775 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 417.948 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 177.948 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 409.496 HH11- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH12- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 HH21- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH22- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 225-216-215 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 226-225-216 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 229-226-225 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 229-226-225 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 229-226-225 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ALA H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.465 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 425.145 HB1- CB - CA - N distance = 1.09 angle = 1.91114 torsion = -240.1 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 239.9 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 230-227-226 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 231-230-227 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 234-231-230 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 234-231-230 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 235-234-231 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 235-234-231 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 236-235-234 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 236-235-234 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 237-236-235 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 239-238-237 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 239-238-237 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 240-238-237 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 240-238-237 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ARG H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.408 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 410.74 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 407.14 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 167.14 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 292.795 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 412.795 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 286.231 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 406.231 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 327.387 HH11- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH12- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 HH21- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH22- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 241-232-231 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 242-241-232 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 245-242-241 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 247-245-242 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 247-245-242 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 247-245-242 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 246-245-242 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 246-245-242 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 248-246-245 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 248-246-245 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 248-246-245 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ILE H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.798 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 416.469 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 418.103 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 300.605 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 420.605 HD11- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 249-243-242 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 250-249-243 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 253-250-249 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 253-250-249 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 253-250-249 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ALA H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.339 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 423.267 HB1- CB - CA - N distance = 1.09 angle = 1.91114 torsion = -240.1 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 239.9 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 254-251-250 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 255-254-251 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 258-255-254 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 258-255-254 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 259-258-255 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 259-258-255 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.74 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 413.757 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 290.354 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 410.354 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 185.938 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 305.938 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 263-256-255 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 264-263-256 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 267-264-263 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 267-264-263 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 268-267-264 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 268-267-264 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 269-268-267 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 269-268-267 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 270-269-268 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 272-271-270 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 272-271-270 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 273-271-270 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 273-271-270 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ARG H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 362.319 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 407.248 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 411.616 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 171.616 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 290.004 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 410.004 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 303.268 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 423.268 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 394.193 HH11- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH12- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 HH21- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH22- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 274-265-264 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 275-274-265 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 278-275-274 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 278-275-274 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 279-278-275 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 280-279-278 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 280-279-278 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 280-279-278 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 281-279-278 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 281-279-278 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 281-279-278 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.608 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 386.749 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 421.798 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 181.798 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 429.687 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 282-276-275 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 283-282-276 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 286-283-282 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 286-283-282 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ASP H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.276 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 183.303 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 108.065 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 348.065 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 290-284-283 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 291-290-284 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 294-291-290 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 294-291-290 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 295-294-291 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 295-294-291 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 298-296-295 NE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 298-296-295 NE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLN H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.573 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 364.074 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 428.223 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 188.223 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 97.3739 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 337.374 HE21- NE2- CD - CG distance = 1.01 angle = 2.0909 torsion = -180.1 HE22- NE2- CD - CG distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 299-292-291 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 300-299-292 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 303-300-299 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 303-300-299 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 304-303-300 OG has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for SER H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.753 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 405.551 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 190.735 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 310.735 HG - OG - CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 305-301-300 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 306-305-301 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 306-305-301 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLY H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.192 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 428.565 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 188.565 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 315-309-307 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 315-309-307 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 314-315-309 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 314-315-309 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 313-314-315 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 313-314-315 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 310-309-307 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for PRO HD2- CD - N - C distance = 1.09 angle = 1.91114 torsion = 314.301 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 434.301 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 453.175 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 213.175 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 150.872 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 270.872 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 425.779 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 316-311-310 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 317-316-311 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 320-317-316 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 322-320-317 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 322-320-317 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 322-320-317 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 321-320-317 OG1 has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for THR H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.953 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 431.897 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 419.894 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG1- OG1- CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 323-318-317 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 324-323-318 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 327-324-323 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 328-327-324 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 328-327-324 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 328-327-324 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 329-327-324 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 329-327-324 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 329-327-324 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.692 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 406.907 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 230.894 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 330-325-324 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 331-330-325 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 334-331-330 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 334-331-330 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 335-334-331 OG has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for SER H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.619 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 420.745 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 295.114 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 415.114 HG - OG - CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 336-332-331 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 337-336-332 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 340-337-336 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 340-337-336 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 341-340-337 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 341-340-337 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 344-342-341 NE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 344-342-341 NE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLN H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.709 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 407.458 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 293.261 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 413.261 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 289.448 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 409.448 HE21- NE2- CD - CG distance = 1.01 angle = 2.0909 torsion = -180.1 HE22- NE2- CD - CG distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 345-338-337 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 346-345-338 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 349-346-345 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 351-349-346 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 351-349-346 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 351-349-346 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 350-349-346 OG1 has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for THR H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.62 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 399.074 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 419.837 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG1- OG1- CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 352-347-346 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 353-352-347 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 356-353-352 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 357-356-353 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 357-356-353 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 357-356-353 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 358-356-353 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 358-356-353 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 358-356-353 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.937 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 418.234 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 408.201 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 359-354-353 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 360-359-354 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 363-360-359 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 363-360-359 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 364-363-360 OG has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for SER H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.882 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 421.738 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 411.994 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 171.994 HG - OG - CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 365-361-360 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 366-365-361 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 369-366-365 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 369-366-365 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 370-369-366 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 370-369-366 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 371-370-369 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 371-370-369 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 372-371-370 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 374-373-372 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 374-373-372 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 375-373-372 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 375-373-372 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ARG H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.993 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 418.229 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 302.739 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 422.739 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 84.4163 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 324.416 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 206.181 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 326.181 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 387.094 HH11- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH12- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 HH21- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH22- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 376-367-366 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 377-376-367 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 380-377-376 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 380-377-376 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 381-380-377 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 381-380-377 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 383-382-381 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 383-382-381 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 383-382-381 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for MET H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.296 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 408.896 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 410.09 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 170.09 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 296.338 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 416.338 HE1- CE - SD - CG distance = 1.09 angle = 1.91114 torsion = -240.1 HE2- CE - SD - CG distance = 1.09 angle = 1.91114 torsion = 239.9 HE3- CE - SD - CG distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 384-378-377 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 385-384-378 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 388-385-384 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 388-385-384 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 389-388-385 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 389-388-385 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.095 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 405.162 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 295.164 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 415.164 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 296.399 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 416.399 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 393-386-385 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 394-393-386 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 397-394-393 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 397-394-393 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 398-397-394 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 398-397-394 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 399-398-397 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 399-398-397 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 400-399-398 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 402-401-400 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 402-401-400 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 403-401-400 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 403-401-400 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ARG H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.094 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 406.163 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 399.895 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 159.895 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 307.863 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 427.863 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 413.913 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 173.913 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 269.168 HH11- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH12- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 HH21- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH22- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 404-395-394 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 405-404-395 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 408-405-404 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 408-405-404 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ASP H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 353.288 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 398.375 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 409.472 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 169.472 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 412-406-405 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 413-412-406 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 413-412-406 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLY H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 355.339 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 190.173 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 310.173 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 416-414-413 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 417-416-414 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 420-417-416 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 420-417-416 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 421-420-417 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 422-421-420 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 422-421-420 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 422-421-420 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 423-421-420 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 423-421-420 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 423-421-420 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.586 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 383.323 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 423.086 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 183.086 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 423.435 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 424-418-417 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 425-424-418 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 428-425-424 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 428-425-424 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 429-428-425 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 430-429-428 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 430-429-428 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 430-429-428 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 431-429-428 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 431-429-428 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 431-429-428 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.345 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 319.39 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 167.004 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 287.004 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 313.677 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 432-426-425 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 433-432-426 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 436-433-432 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 436-433-432 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 437-436-433 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 437-436-433 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 438-437-436 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 438-437-436 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 439-438-437 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 441-440-439 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 441-440-439 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 442-440-439 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 442-440-439 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ARG H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.146 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 336.896 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 185.083 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 305.083 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 284.086 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 404.086 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 314.686 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 434.686 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 281.967 HH11- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH12- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 HH21- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH22- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 443-434-433 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 444-443-434 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 447-444-443 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 448-447-444 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 448-447-444 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 448-447-444 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 449-447-444 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 449-447-444 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 449-447-444 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.638 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 384.981 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 417.348 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 450-445-444 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 451-450-445 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 454-451-450 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 454-451-450 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 454-451-450 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ALA H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 363.094 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 406.351 HB1- CB - CA - N distance = 1.09 angle = 1.91114 torsion = -240.1 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 239.9 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 455-452-451 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 456-455-452 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 456-455-452 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLY H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.048 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 423.144 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 183.144 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 459-457-456 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 460-459-457 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 463-460-459 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 463-460-459 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ASP H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.938 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 401.472 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 188.012 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 308.012 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 467-461-460 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 468-467-461 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 471-468-467 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 471-468-467 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 472-471-468 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 472-471-468 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 473-472-471 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 473-472-471 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 474-473-472 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 476-475-474 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 476-475-474 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 477-475-474 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 477-475-474 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ARG H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.611 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 201.01 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 398.754 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 158.754 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 285.993 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 405.993 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 213.052 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 333.052 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 264.382 HH11- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH12- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 HH21- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH22- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 478-469-468 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 479-478-469 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 482-479-478 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 482-479-478 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 484-483-482 ND1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 486-484-483 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 485-487-486 CD2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for HIS H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.277 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 416.175 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 208.491 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 328.491 HD1- ND1- CG - CB distance = 1.01 angle = 2.19911 torsion = 360.785 HE1- CE1- ND1- CG distance = 1.09 angle = 2.0944 torsion = 181.19 HD2- CD2- NE2- CE1 distance = 1.09 angle = 2.0944 torsion = 539.975 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 488-480-479 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 489-488-480 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 492-489-488 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 492-489-488 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 493-492-489 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 494-493-492 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 494-493-492 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 494-493-492 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 495-493-492 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 495-493-492 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 495-493-492 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.299 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 383.918 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 417.847 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 177.847 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 424.931 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 496-490-489 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 497-496-490 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 500-497-496 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 500-497-496 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 501-500-497 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 501-500-497 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.442 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 356.489 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 322.618 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 442.618 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 195.018 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 315.018 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 505-498-497 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 506-505-498 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 509-506-505 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 509-506-505 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 510-509-506 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 511-510-509 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 511-510-509 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 511-510-509 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 512-510-509 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 512-510-509 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 512-510-509 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 355.228 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 400.51 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 412.852 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 172.852 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 417.597 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 513-507-506 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 514-513-507 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 517-514-513 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 519-517-514 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 519-517-514 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 519-517-514 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 518-517-514 OG1 has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for THR H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 354.22 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 401.959 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 178.99 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG1- OG1- CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 520-515-514 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 521-520-515 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 524-521-520 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 524-521-520 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 525-524-521 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 525-524-521 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.74 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 413.813 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 99.7167 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 339.717 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 168.774 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 288.774 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 529-522-521 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 530-529-522 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 533-530-529 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 533-530-529 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 534-533-530 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 534-533-530 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 535-534-533 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 535-534-533 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 536-535-534 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 536-535-534 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 537-536-535 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 537-536-535 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 537-536-535 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LYS H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.721 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 417.128 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 293.475 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 413.475 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 298.907 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 418.907 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 316.562 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 436.562 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 312.403 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 432.403 HZ1- NZ - CE - CD distance = 1.01 angle = 1.91061 torsion = -240.1 HZ2- NZ - CE - CD distance = 1.01 angle = 1.91061 torsion = 239.9 HZ3- NZ - CE - CD distance = 1.01 angle = 1.91061 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 538-531-530 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 539-538-531 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 539-538-531 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLY H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.426 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 412.985 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 172.985 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 542-540-539 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 543-542-540 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 546-543-542 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 546-543-542 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 547-546-543 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 547-546-543 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 548-547-546 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 548-547-546 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 549-548-547 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 551-550-549 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 551-550-549 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 552-550-549 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 552-550-549 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ARG H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.315 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 413.592 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 293.178 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 413.178 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 288.029 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 408.029 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 423.839 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 183.839 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 458.597 HH11- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH12- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 HH21- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH22- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 553-544-543 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 554-553-544 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 557-554-553 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 557-554-553 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 557-554-553 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ALA H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.802 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 421.02 HB1- CB - CA - N distance = 1.09 angle = 1.91114 torsion = -240.1 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 239.9 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 558-555-554 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 559-558-555 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 562-559-558 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 562-559-558 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 563-562-559 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 564-563-562 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 564-563-562 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 564-563-562 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 565-563-562 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 565-563-562 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 565-563-562 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.227 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 413.028 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 409.824 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 169.824 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 419.61 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 566-560-559 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 567-566-560 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 570-567-566 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 570-567-566 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 570-567-566 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ALA H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.237 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 417.554 HB1- CB - CA - N distance = 1.09 angle = 1.91114 torsion = -240.1 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 239.9 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 571-568-567 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 572-571-568 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 575-572-571 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 577-575-572 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 577-575-572 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 577-575-572 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 576-575-572 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 576-575-572 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 578-576-575 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 578-576-575 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 578-576-575 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ILE H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.889 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 417.395 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 413.366 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 278.844 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 398.844 HD11- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 579-573-572 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 580-579-573 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 583-580-579 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 583-580-579 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 583-580-579 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ALA H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.056 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 417.839 HB1- CB - CA - N distance = 1.09 angle = 1.91114 torsion = -240.1 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 239.9 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 584-581-580 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 585-584-581 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 588-585-584 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 589-588-585 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 589-588-585 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 589-588-585 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 590-588-585 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 590-588-585 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 590-588-585 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 355.65 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 416.885 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 419.818 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 591-586-585 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 592-591-586 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 595-592-591 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 595-592-591 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 597-595-592 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 597-595-592 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 601-599-597 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 601-599-597 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 601-599-597 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for MET H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.936 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 416.29 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 312.409 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 432.409 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 179.351 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 299.351 HE1- CE - SD - CG distance = 1.09 angle = 1.91114 torsion = -240.1 HE2- CE - SD - CG distance = 1.09 angle = 1.91114 torsion = 239.9 HE3- CE - SD - CG distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 603-593-592 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 604-603-593 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 607-604-603 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 607-604-603 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 608-607-604 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 608-607-604 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 609-608-607 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 609-608-607 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 610-609-608 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 612-611-610 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 612-611-610 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 613-611-610 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 613-611-610 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ARG H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.447 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 419.522 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 308.531 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 428.531 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 302.201 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 422.201 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 178.273 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 298.273 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 398.016 HH11- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH12- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 HH21- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH22- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 614-605-604 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 615-614-605 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 618-615-614 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 618-615-614 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 619-618-615 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 619-618-615 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 620-619-618 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 620-619-618 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 621-620-619 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 621-620-619 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 622-621-620 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 622-621-620 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 622-621-620 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LYS H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.201 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 418.562 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 409.503 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 169.503 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 283.708 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 403.708 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 320.847 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 440.847 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 412.15 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 172.15 HZ1- NZ - CE - CD distance = 1.01 angle = 1.91061 torsion = -240.1 HZ2- NZ - CE - CD distance = 1.01 angle = 1.91061 torsion = 239.9 HZ3- NZ - CE - CD distance = 1.01 angle = 1.91061 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 623-616-615 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 624-623-616 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 627-624-623 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 627-624-623 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 629-628-627 ND1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 631-629-628 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 630-632-631 CD2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for HIS H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.705 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 423.547 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 300.814 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 420.814 HD1- ND1- CG - CB distance = 1.01 angle = 2.19911 torsion = 360.04 HE1- CE1- ND1- CG distance = 1.09 angle = 2.0944 torsion = 539.371 HD2- CD2- NE2- CE1 distance = 1.09 angle = 2.0944 torsion = 539.644 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 633-625-624 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 634-633-625 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 637-634-633 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 637-634-633 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 638-637-634 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 638-637-634 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 639-638-637 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 639-638-637 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 640-639-638 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 642-641-640 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 642-641-640 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 643-641-640 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 643-641-640 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ARG H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 366.711 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 405.872 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 416.57 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 176.57 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 298.255 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 418.255 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 295.997 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 415.997 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 338.064 HH11- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH12- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 HH21- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH22- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 644-635-634 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 645-644-635 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 648-645-644 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 648-645-644 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 649-648-645 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 650-649-648 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 650-649-648 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 650-649-648 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 651-649-648 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 651-649-648 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 651-649-648 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 353.935 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 406.223 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 404.587 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 164.587 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 417.934 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 652-646-645 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 653-652-646 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 656-653-652 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 656-653-652 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 656-653-652 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ALA H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.763 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 414.004 HB1- CB - CA - N distance = 1.09 angle = 1.91114 torsion = -240.1 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 239.9 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 657-654-653 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 658-657-654 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 661-658-657 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 661-658-657 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 662-661-658 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 662-661-658 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 354.736 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 420.289 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 407.633 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 167.633 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 298.68 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 418.68 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 666-659-658 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 667-666-659 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 670-667-666 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 670-667-666 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 671-670-667 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 671-670-667 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 672-671-670 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 672-671-670 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 673-672-671 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 675-674-673 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 675-674-673 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 676-674-673 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 676-674-673 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ARG H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.011 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 417.793 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 392.815 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 152.815 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 383.64 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 143.64 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 202.254 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 322.254 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 279.268 HH11- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH12- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 HH21- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH22- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 677-668-667 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 678-677-668 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 681-678-677 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 681-678-677 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 682-681-678 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 683-682-681 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 683-682-681 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 683-682-681 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 684-682-681 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 684-682-681 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 684-682-681 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.663 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 418.44 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 286.563 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 406.563 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 315.695 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 685-679-678 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 686-685-679 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 689-686-685 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 689-686-685 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 690-689-686 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 691-690-689 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 691-690-689 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 691-690-689 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 692-690-689 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 692-690-689 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 692-690-689 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.205 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 416.382 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 408.563 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 168.563 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 400.982 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 693-687-686 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 694-693-687 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 697-694-693 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 698-697-694 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 698-697-694 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 698-697-694 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 699-697-694 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 699-697-694 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 699-697-694 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.499 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 402.006 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 415.07 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 700-695-694 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 701-700-695 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 704-701-700 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 704-701-700 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ASP H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 366.94 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 408.401 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 425.714 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 185.714 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 708-702-701 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 709-708-702 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 712-709-708 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 713-712-709 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 713-712-709 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 713-712-709 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 714-712-709 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 714-712-709 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 714-712-709 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 364.138 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 378.069 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 419.138 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 715-710-709 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 716-715-710 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 719-716-715 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 721-719-716 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 721-719-716 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 721-719-716 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 720-719-716 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 720-719-716 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 722-720-719 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 722-720-719 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 722-720-719 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ILE H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.939 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 401.819 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 418.595 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 290.524 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 410.524 HD11- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 723-717-716 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 724-723-717 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 724-723-717 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLY H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.593 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 201.025 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 321.025 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 727-725-724 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 728-727-725 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 731-728-727 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 731-728-727 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 732-731-728 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 733-732-731 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 733-732-731 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 733-732-731 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 734-732-731 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 734-732-731 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 734-732-731 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 355.424 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 409.924 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 305.236 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 425.236 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 311.491 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 741-735-729 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 741-735-729 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 740-741-735 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 740-741-735 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 739-740-741 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 739-740-741 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 736-735-729 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for PRO HD2- CD - N - C distance = 1.09 angle = 1.91114 torsion = 314.481 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 434.481 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 447.209 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 207.209 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 162.731 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 282.731 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 435.239 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 742-737-736 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 743-742-737 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 746-743-742 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 746-743-742 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 748-747-746 CD1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 750-748-747 NE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 753-751-750 CZ2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 755-753-751 CH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 754-755-753 CZ3 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 752-754-755 CE3 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for TRP H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 362.173 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 423.022 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 300.881 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 420.881 HD1- CD1- CG - CB distance = 1.09 angle = 2.0944 torsion = 357.468 HE1- NE1- CD1- CG distance = 1.01 angle = 2.19039 torsion = 180.086 HZ2- CZ2- CE2- NE1 distance = 1.09 angle = 2.0944 torsion = 360.185 HH2- CH2- CZ2- CE2 distance = 1.09 angle = 2.0944 torsion = 539.942 HZ3- CZ3- CH2- CZ2 distance = 1.09 angle = 2.0944 torsion = 180.078 HE3- CE3- CZ3- CH2 distance = 1.09 angle = 2.0944 torsion = 539.824 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 756-744-743 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 757-756-744 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 760-757-756 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 760-757-756 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 761-760-757 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 761-760-757 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.352 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 409.407 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 186.958 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 306.958 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 392.954 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 152.954 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 765-758-757 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 766-765-758 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 769-766-765 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 769-766-765 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 770-769-766 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 770-769-766 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.834 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 376.406 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 420.005 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 180.005 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 293.976 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 413.976 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 774-767-766 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 775-774-767 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 778-775-774 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 779-778-775 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 779-778-775 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 779-778-775 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 780-778-775 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 780-778-775 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 780-778-775 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 364.236 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 412.14 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 188.324 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 781-776-775 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 782-781-776 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 785-782-781 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 785-782-781 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 787-786-785 ND1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 789-787-786 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 788-790-789 CD2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for HIS H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.846 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 420.991 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 293.118 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 413.118 HD1- ND1- CG - CB distance = 1.01 angle = 2.19911 torsion = 360.999 HE1- CE1- ND1- CG distance = 1.09 angle = 2.0944 torsion = 539.915 HD2- CD2- NE2- CE1 distance = 1.09 angle = 2.0944 torsion = 539.513 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 791-783-782 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 792-791-783 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 795-792-791 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 795-792-791 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 795-792-791 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ALA H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.788 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 416.182 HB1- CB - CA - N distance = 1.09 angle = 1.91114 torsion = -240.1 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 239.9 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 796-793-792 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 797-796-793 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 800-797-796 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 800-797-796 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 801-800-797 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 801-800-797 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.627 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 417.529 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 308.434 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 428.434 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 206.032 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 326.032 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 805-798-797 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 806-805-798 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 809-806-805 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 809-806-805 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 809-806-805 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ALA H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.52 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 416.712 HB1- CB - CA - N distance = 1.09 angle = 1.91114 torsion = -240.1 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 239.9 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 810-807-806 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 811-810-807 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 814-811-810 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 814-811-810 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for CYM HN - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.61 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 414.431 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 314.896 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 434.896 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 816-812-811 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 817-816-812 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 820-817-816 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 820-817-816 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 821-820-817 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 821-820-817 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 822-821-820 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 822-821-820 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 823-822-821 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 825-824-823 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 825-824-823 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 826-824-823 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 826-824-823 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ARG H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 351.963 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 394.589 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 418.197 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 178.197 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 319.839 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 439.839 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 416.604 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 176.604 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 464.448 HH11- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH12- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 HH21- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH22- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 827-818-817 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 828-827-818 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 831-828-827 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 831-828-827 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 833-832-831 CD1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 835-833-832 NE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 838-836-835 CZ2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 840-838-836 CH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 839-840-838 CZ3 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 837-839-840 CE3 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for TRP H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 363.51 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 414.743 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 411.157 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 171.157 HD1- CD1- CG - CB distance = 1.09 angle = 2.0944 torsion = 357.708 HE1- NE1- CD1- CG distance = 1.01 angle = 2.19039 torsion = 180.329 HZ2- CZ2- CE2- NE1 distance = 1.09 angle = 2.0944 torsion = 359.537 HH2- CH2- CZ2- CE2 distance = 1.09 angle = 2.0944 torsion = 539.689 HZ3- CZ3- CH2- CZ2 distance = 1.09 angle = 2.0944 torsion = 180.288 HE3- CE3- CZ3- CH2 distance = 1.09 angle = 2.0944 torsion = 539.629 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 841-829-828 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 842-841-829 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 845-842-841 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 845-842-841 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 846-845-842 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 846-845-842 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.692 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 420.81 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 191.347 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 311.347 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 313.703 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 433.703 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 850-843-842 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 851-850-843 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 854-851-850 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 854-851-850 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 856-855-854 ND1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 858-856-855 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 857-859-858 CD2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for HID H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 362.825 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 388.964 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 427.551 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 187.551 HD1- ND1- CG - CB distance = 1.01 angle = 2.19911 torsion = 359.298 HE1- CE1- ND1- CG distance = 1.09 angle = 2.0944 torsion = 180.353 HD2- CD2- NE2- CE1 distance = 1.09 angle = 2.0944 torsion = 180.8 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 860-852-851 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 861-860-852 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 864-861-860 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 865-864-861 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 865-864-861 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 865-864-861 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 866-864-861 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 866-864-861 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 866-864-861 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 363.689 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 354.928 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 178.272 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 867-862-861 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 868-867-862 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 871-868-867 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 871-868-867 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 873-871-868 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 873-871-868 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 877-875-873 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 877-875-873 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 877-875-873 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for MET H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.235 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 401.325 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 303.756 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 423.756 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 296.947 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 416.947 HE1- CE - SD - CG distance = 1.09 angle = 1.91114 torsion = -240.1 HE2- CE - SD - CG distance = 1.09 angle = 1.91114 torsion = 239.9 HE3- CE - SD - CG distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 879-869-868 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 880-879-869 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 883-880-879 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 883-880-879 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 884-883-880 OG has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for SER H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.15 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 396.97 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 180.075 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 300.075 HG - OG - CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 885-881-880 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 886-885-881 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 889-886-885 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 889-886-885 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 890-889-886 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 890-889-886 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 352.613 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 414.677 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 292.501 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 412.501 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 303.596 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 423.596 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 894-887-886 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 895-894-887 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 898-895-894 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 898-895-894 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ASP H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 355.279 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 422.748 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 404.481 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 164.481 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 902-896-895 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 903-902-896 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 906-903-902 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 907-906-903 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 907-906-903 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 907-906-903 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 908-906-903 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 908-906-903 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 908-906-903 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.335 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 413.551 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 399.55 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 909-904-903 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 910-909-904 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 913-910-909 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 913-910-909 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 914-913-910 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 914-913-910 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.343 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 422.39 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 414.789 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 174.789 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 303.837 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 423.837 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 918-911-910 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 919-918-911 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 922-919-918 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 922-919-918 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 923-922-919 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 923-922-919 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 924-923-922 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 924-923-922 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 925-924-923 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 927-926-925 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 927-926-925 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 928-926-925 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 928-926-925 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ARG H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.162 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 421.567 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 399.638 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 159.638 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 288.816 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 408.816 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 303.087 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 423.087 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 451.991 HH11- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH12- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 HH21- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH22- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 929-920-919 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 930-929-920 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 933-930-929 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 933-930-929 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 934-933-930 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 934-933-930 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 935-934-933 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 935-934-933 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 936-935-934 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 938-937-936 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 938-937-936 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 939-937-936 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 939-937-936 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ARG H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 354.263 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 414.641 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 408.332 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 168.332 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 421.175 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 181.175 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 425.347 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 185.347 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 328.619 HH11- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH12- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 HH21- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH22- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 940-931-930 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 941-940-931 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 944-941-940 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 944-941-940 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 945-944-941 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 946-945-944 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 946-945-944 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 946-945-944 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 947-945-944 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 947-945-944 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 947-945-944 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.779 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 416.297 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 414.406 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 174.406 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 418.086 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 948-942-941 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 949-948-942 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 952-949-948 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 953-952-949 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 953-952-949 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 953-952-949 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 954-952-949 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 954-952-949 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 954-952-949 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.102 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 422.448 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 413.989 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 955-950-949 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 956-955-950 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 959-956-955 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 959-956-955 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 960-959-956 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 960-959-956 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 961-960-959 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 961-960-959 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 962-961-960 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 962-961-960 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 963-962-961 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 963-962-961 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 963-962-961 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LYS H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.844 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 404.874 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 421.231 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 181.231 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 427.311 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 187.311 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 284.894 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 404.894 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 168.691 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 288.691 HZ1- NZ - CE - CD distance = 1.01 angle = 1.91061 torsion = -240.1 HZ2- NZ - CE - CD distance = 1.01 angle = 1.91061 torsion = 239.9 HZ3- NZ - CE - CD distance = 1.01 angle = 1.91061 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 964-957-956 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 965-964-957 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 968-965-964 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 969-968-965 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 969-968-965 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 969-968-965 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 970-968-965 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 970-968-965 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 970-968-965 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.989 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 419.637 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 410.81 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 971-966-965 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 972-971-966 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 975-972-971 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 975-972-971 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 976-975-972 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 977-976-975 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 977-976-975 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 977-976-975 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 978-976-975 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 978-976-975 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 978-976-975 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.493 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 392.888 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 417.549 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 177.549 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 407.733 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 979-973-972 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 980-979-973 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 983-980-979 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 983-980-979 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 986-984-983 ND2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 986-984-983 ND2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ASN H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.846 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 179.139 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 420.95 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 180.95 HD21- ND2- CG - CB distance = 1.01 angle = 2.0909 torsion = -180.1 HD22- ND2- CG - CB distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 987-981-980 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 988-987-981 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 991-988-987 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 991-988-987 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 994-992-991 ND2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 994-992-991 ND2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ASN H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.682 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 169.805 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 432.69 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 192.69 HD21- ND2- CG - CB distance = 1.01 angle = 2.0909 torsion = -180.1 HD22- ND2- CG - CB distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1001-995-989 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1001-995-989 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1000-1001-995 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1000-1001-995 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 999-1000-1001 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 999-1000-1001 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 996-995-989 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for PRO HD2- CD - N - C distance = 1.09 angle = 1.91114 torsion = 291.267 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 411.267 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 147.867 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 267.867 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 444.107 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 204.107 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 405.404 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1002-997-996 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1003-1002-997 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1006-1003-1002 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1008-1006-1003 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1008-1006-1003 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1008-1006-1003 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1007-1006-1003 OG1 has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for THR H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.026 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 350.87 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 177.884 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG1- OG1- CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1009-1004-1003 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1010-1009-1004 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1013-1010-1009 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1015-1013-1010 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1015-1013-1010 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1015-1013-1010 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1014-1013-1010 OG1 has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for THR H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.402 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 347.782 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 176.393 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG1- OG1- CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1016-1011-1010 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1017-1016-1011 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1020-1017-1016 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1020-1017-1016 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1021-1020-1017 OG has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for SER H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 355.551 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 400.09 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 199.835 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 319.835 HG - OG - CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1028-1022-1018 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1028-1022-1018 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1027-1028-1022 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1027-1028-1022 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1026-1027-1028 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1026-1027-1028 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1023-1022-1018 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for PRO HD2- CD - N - C distance = 1.09 angle = 1.91114 torsion = 317.2 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 437.2 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 455.171 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 215.171 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 142.022 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 262.022 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 414.409 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1029-1024-1023 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1030-1029-1024 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1033-1030-1029 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1033-1030-1029 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1035-1034-1033 CD1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1037-1035-1034 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1039-1037-1035 CZ has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1038-1039-1037 CE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1036-1038-1039 CD2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for PHE H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.858 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 380.755 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 418.913 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 178.913 HD1- CD1- CG - CB distance = 1.09 angle = 2.0944 torsion = 361.602 HE1- CE1- CD1- CG distance = 1.09 angle = 2.0944 torsion = 181.057 HZ - CZ - CE1- CD1 distance = 1.09 angle = 2.0944 torsion = 538.495 HE2- CE2- CZ - CE1 distance = 1.09 angle = 2.0944 torsion = 182.412 HD2- CD2- CE2- CZ distance = 1.09 angle = 2.0944 torsion = 537.129 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1040-1031-1030 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1041-1040-1031 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1041-1040-1031 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLY H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.302 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 203.731 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 323.731 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1044-1042-1041 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1045-1044-1042 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1048-1045-1044 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1048-1045-1044 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1051-1049-1048 ND2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1051-1049-1048 ND2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ASN H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.936 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 395.402 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 427.648 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 187.648 HD21- ND2- CG - CB distance = 1.01 angle = 2.0909 torsion = -180.1 HD22- ND2- CG - CB distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1058-1052-1046 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1058-1052-1046 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1057-1058-1052 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1057-1058-1052 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1056-1057-1058 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1056-1057-1058 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1053-1052-1046 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for PRO HD2- CD - N - C distance = 1.09 angle = 1.91114 torsion = 279.656 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 399.656 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 150.916 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 270.916 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 448.438 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 208.438 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 419.603 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1059-1054-1053 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1060-1059-1054 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1063-1060-1059 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1065-1063-1060 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1065-1063-1060 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1065-1063-1060 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1064-1063-1060 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1064-1063-1060 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1066-1064-1063 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1066-1064-1063 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1066-1064-1063 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ILE H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 355.662 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 393.483 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 397.786 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 293.522 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 413.522 HD11- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1073-1067-1061 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1073-1067-1061 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1072-1073-1067 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1072-1073-1067 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1071-1072-1073 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1071-1072-1073 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1068-1067-1061 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for PRO HD2- CD - N - C distance = 1.09 angle = 1.91114 torsion = 297.833 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 417.833 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 144.524 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 264.524 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 442.782 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 202.782 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 398.117 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1074-1069-1068 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1075-1074-1069 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1075-1074-1069 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLY H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.578 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 176.372 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 296.372 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1078-1076-1075 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1079-1078-1076 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1082-1079-1078 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1082-1079-1078 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1083-1082-1079 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1084-1083-1082 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1084-1083-1082 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1084-1083-1082 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1085-1083-1082 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1085-1083-1082 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1085-1083-1082 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 355.997 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 416.094 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 407.086 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 167.086 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 428.449 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1086-1080-1079 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1087-1086-1080 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1090-1087-1086 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1090-1087-1086 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ASP H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 355.636 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 419.141 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 415.317 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 175.317 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1094-1088-1087 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1095-1094-1088 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1098-1095-1094 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1098-1095-1094 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1099-1098-1095 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1099-1098-1095 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.574 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 410.785 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 432.648 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 192.648 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 421.417 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 181.417 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1103-1096-1095 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1104-1103-1096 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1107-1104-1103 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1107-1104-1103 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1108-1107-1104 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1109-1108-1107 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1109-1108-1107 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1109-1108-1107 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1110-1108-1107 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1110-1108-1107 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1110-1108-1107 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 353.828 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 387.339 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 416.586 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 176.586 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 426.761 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1111-1105-1104 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1112-1111-1105 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1112-1111-1105 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLY H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.187 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 210.05 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 330.05 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1115-1113-1112 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1116-1115-1113 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1119-1116-1115 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1120-1119-1116 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1120-1119-1116 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1120-1119-1116 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1121-1119-1116 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1121-1119-1116 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1121-1119-1116 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 355.659 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 385.609 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 228.847 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1122-1117-1116 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1123-1122-1117 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1123-1122-1117 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLY H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.708 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 394.069 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 154.069 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1132-1126-1124 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1132-1126-1124 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1131-1132-1126 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1131-1132-1126 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1130-1131-1132 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1130-1131-1132 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1127-1126-1124 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for PRO HD2- CD - N - C distance = 1.09 angle = 1.91114 torsion = 302.173 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 422.173 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 128.028 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 248.028 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 464.52 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 224.52 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 410.415 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1133-1128-1127 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1134-1133-1128 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1137-1134-1133 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1137-1134-1133 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1138-1137-1134 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1138-1137-1134 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.697 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 383.171 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 414.519 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 174.519 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 425.495 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 185.495 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1148-1142-1135 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1148-1142-1135 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1147-1148-1142 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1147-1148-1142 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1146-1147-1148 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1146-1147-1148 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1143-1142-1135 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for PRO HD2- CD - N - C distance = 1.09 angle = 1.91114 torsion = 318.727 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 438.727 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 448.658 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 208.658 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 153.143 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 273.143 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 420.185 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1149-1144-1143 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1150-1149-1144 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1150-1149-1144 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLY H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.223 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 213.067 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 333.067 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1153-1151-1150 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1154-1153-1151 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1157-1154-1153 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1157-1154-1153 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1157-1154-1153 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ALA H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 363.288 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 366.815 HB1- CB - CA - N distance = 1.09 angle = 1.91114 torsion = -240.1 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 239.9 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: protonate::buildMissingHeavyAtoms ### ### Message: Submolecule: ASP:147 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdFrag::generateCoordinates ### ### Message: ATOM 1 N XXX A 1A 1.236 2.564 -0.000 ATOM 2 H XXX A 1A 2.245 2.543 -0.000 ATOM 3 CA XXX A 1A 0.575 3.854 -0.000 ATOM 4 HA XXX A 1A -0.048 3.944 -0.890 ATOM 5 CB XXX A 1A -0.308 4.019 1.232 ATOM 6 HB2 XXX A 1A -1.069 3.238 1.241 ATOM 7 HB3 XXX A 1A 0.303 3.940 2.131 ATOM 8 CG XXX A 1A -0.984 5.388 1.195 ATOM 9 OD1 XXX A 1A -2.103 5.462 0.620 ATOM 10 OD2 XXX A 1A -0.375 6.346 1.741 ATOM 11 C XXX A 1A 1.590 4.989 -0.000 ATOM 12 O XXX A 1A 2.795 4.748 -0.000 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: protonate::buildMissingHeavyAtoms ### ### Message: Submolecule: ASP:147 Contains 5 heavy atoms, it should have 8 Using N as reference Using CA as reference Using CB as reference Need to add CG Need to add OD1 Need to add OD2 ATOM 1 CG XXX A 1A 8.357 28.537 -7.332 ATOM 2 OD1 XXX A 1A 7.205 28.493 -6.824 ATOM 3 OD2 XXX A 1A 8.829 29.498 -7.998 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignAngles ### ### Message: Molecule # 1 2634 angles were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: 4312 torsions were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignImpropers ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStd ### ### Message: Molecule Begin ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdBonds ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdAngles ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdTorsions ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1158-1155-1154 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1159-1158-1155 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1162-1159-1158 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1162-1159-1158 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ASP H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.966 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 391.567 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 300 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 420 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: protonate::buildMissingHeavyAtoms ### ### Message: Submolecule: ASP:148 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdFrag::generateCoordinates ### ### Message: ATOM 1 N XXX A 1A 1.236 2.564 -0.000 ATOM 2 H XXX A 1A 2.245 2.543 -0.000 ATOM 3 CA XXX A 1A 0.575 3.854 -0.000 ATOM 4 HA XXX A 1A -0.048 3.944 -0.890 ATOM 5 CB XXX A 1A -0.308 4.019 1.232 ATOM 6 HB2 XXX A 1A -1.069 3.238 1.241 ATOM 7 HB3 XXX A 1A 0.303 3.940 2.131 ATOM 8 CG XXX A 1A -0.984 5.388 1.195 ATOM 9 OD1 XXX A 1A -2.103 5.462 0.620 ATOM 10 OD2 XXX A 1A -0.375 6.346 1.741 ATOM 11 C XXX A 1A 1.590 4.989 -0.000 ATOM 12 O XXX A 1A 2.795 4.748 -0.000 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: protonate::buildMissingHeavyAtoms ### ### Message: Submolecule: ASP:148 Contains 5 heavy atoms, it should have 8 Using N as reference Using CA as reference Using CB as reference Need to add CG Need to add OD1 Need to add OD2 ATOM 1 CG XXX A 1A 9.505 28.299 -13.761 ATOM 2 OD1 XXX A 1A 9.662 29.548 -13.809 ATOM 3 OD2 XXX A 1A 9.282 27.549 -14.749 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignAngles ### ### Message: Molecule # 1 14 angles were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: 23 torsions were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignImpropers ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStd ### ### Message: Molecule Begin ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdBonds ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdAngles ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdTorsions ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1163-1160-1159 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1164-1163-1160 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1167-1164-1163 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1167-1164-1163 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ASP H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.644 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 276.208 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 300 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 420 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1168-1165-1164 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1169-1168-1165 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1172-1169-1168 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1172-1169-1168 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1172-1169-1168 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ALA H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.19 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 297.938 HB1- CB - CA - N distance = 1.09 angle = 1.91114 torsion = -240.1 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 239.9 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1173-1170-1169 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1174-1173-1170 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1177-1174-1173 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1177-1174-1173 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1180-1178-1177 ND2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1180-1178-1177 ND2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ASN H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.886 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 335.298 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 152.333 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 272.333 HD21- ND2- CG - CB distance = 1.01 angle = 2.0909 torsion = -180.1 HD22- ND2- CG - CB distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1181-1175-1174 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1182-1181-1175 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1185-1182-1181 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1185-1182-1181 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1186-1185-1182 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1187-1186-1185 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1187-1186-1185 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1187-1186-1185 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1188-1186-1185 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1188-1186-1185 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1188-1186-1185 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 362.223 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 396.919 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 380.854 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 140.854 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 286.847 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1189-1183-1182 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1190-1189-1183 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1193-1190-1189 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1194-1193-1190 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1194-1193-1190 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1194-1193-1190 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1195-1193-1190 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1195-1193-1190 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1195-1193-1190 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.264 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 360.067 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 179.528 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1196-1191-1190 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1197-1196-1191 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1200-1197-1196 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1200-1197-1196 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1201-1200-1197 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1201-1200-1197 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1202-1201-1200 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1202-1201-1200 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1203-1202-1201 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1205-1204-1203 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1205-1204-1203 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1206-1204-1203 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1206-1204-1203 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ARG H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.71 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 412.577 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 89.8178 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 329.818 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 291.307 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 411.307 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 407.051 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 167.051 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 478.633 HH11- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH12- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 HH21- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH22- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1207-1198-1197 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1208-1207-1198 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1211-1208-1207 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1211-1208-1207 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1212-1211-1208 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1213-1212-1211 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1213-1212-1211 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1213-1212-1211 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1214-1212-1211 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1214-1212-1211 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1214-1212-1211 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.356 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 418.197 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 399.305 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 159.305 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 424.364 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1215-1209-1208 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1216-1215-1209 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1219-1216-1215 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1221-1219-1216 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1221-1219-1216 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1221-1219-1216 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1220-1219-1216 OG1 has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for THR H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.559 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 404.047 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 170.564 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG1- OG1- CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1222-1217-1216 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1223-1222-1217 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1226-1223-1222 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1226-1223-1222 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1227-1226-1223 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1227-1226-1223 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.15 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 385.016 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 412.418 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 172.418 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 271.75 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 391.75 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1231-1224-1223 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1232-1231-1224 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1235-1232-1231 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1235-1232-1231 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1236-1235-1232 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1237-1236-1235 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1237-1236-1235 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1237-1236-1235 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1238-1236-1235 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1238-1236-1235 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1238-1236-1235 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.976 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 407.281 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 420.905 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 180.905 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 413.122 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1245-1239-1233 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1245-1239-1233 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1244-1245-1239 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1244-1245-1239 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1243-1244-1245 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1243-1244-1245 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1240-1239-1233 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for PRO HD2- CD - N - C distance = 1.09 angle = 1.91114 torsion = 292.279 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 412.279 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 148.719 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 268.719 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 442.669 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 202.669 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 404.781 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1246-1241-1240 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1247-1246-1241 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1250-1247-1246 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1250-1247-1246 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1250-1247-1246 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ALA H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.531 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 420.867 HB1- CB - CA - N distance = 1.09 angle = 1.91114 torsion = -240.1 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 239.9 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1251-1248-1247 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1252-1251-1248 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1252-1251-1248 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLY H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.976 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 277.23 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 397.23 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1255-1253-1252 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1256-1255-1253 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1259-1256-1255 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1259-1256-1255 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1260-1259-1256 OG has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for SER H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.142 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 404.943 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 93.3181 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 333.318 HG - OG - CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1267-1261-1257 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1267-1261-1257 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1266-1267-1261 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1266-1267-1261 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1265-1266-1267 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1265-1266-1267 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1262-1261-1257 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for PRO HD2- CD - N - C distance = 1.09 angle = 1.91114 torsion = 316.189 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 436.189 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 452.501 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 212.501 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 150.441 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 270.441 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 423.529 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1268-1263-1262 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1269-1268-1263 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1272-1269-1268 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1273-1272-1269 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1273-1272-1269 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1273-1272-1269 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1274-1272-1269 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1274-1272-1269 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1274-1272-1269 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.045 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 365.077 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 428.783 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1275-1270-1269 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1276-1275-1270 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1279-1276-1275 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1279-1276-1275 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1279-1276-1275 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ALA H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.403 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 399.679 HB1- CB - CA - N distance = 1.09 angle = 1.91114 torsion = -240.1 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 239.9 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1280-1277-1276 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1281-1280-1277 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1284-1281-1280 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1285-1284-1281 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1285-1284-1281 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1285-1284-1281 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1286-1284-1281 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1286-1284-1281 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1286-1284-1281 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.353 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 345.178 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 181.668 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1287-1282-1281 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1288-1287-1282 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1291-1288-1287 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1292-1291-1288 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1292-1291-1288 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1292-1291-1288 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1293-1291-1288 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1293-1291-1288 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1293-1291-1288 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 351.736 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 364.197 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 292.838 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1294-1289-1288 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1295-1294-1289 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1298-1295-1294 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1299-1298-1295 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1299-1298-1295 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1299-1298-1295 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1300-1298-1295 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1300-1298-1295 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1300-1298-1295 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.231 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 412.69 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 421.657 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1301-1296-1295 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1302-1301-1296 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1305-1302-1301 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1305-1302-1301 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1306-1305-1302 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1306-1305-1302 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1307-1306-1305 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1307-1306-1305 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1308-1307-1306 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1310-1309-1308 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1310-1309-1308 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1311-1309-1308 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1311-1309-1308 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ARG H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.102 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 362.879 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 408.341 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 168.341 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 422.799 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 182.799 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 300.791 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 420.791 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 375.433 HH11- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH12- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 HH21- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH22- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1312-1303-1302 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1313-1312-1303 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1316-1313-1312 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1316-1313-1312 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1317-1316-1313 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1317-1316-1313 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1320-1318-1317 NE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1320-1318-1317 NE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLN H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 363.053 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 340.634 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 423.105 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 183.105 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 305.831 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 425.831 HE21- NE2- CD - CG distance = 1.01 angle = 2.0909 torsion = -180.1 HE22- NE2- CD - CG distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1321-1314-1313 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1322-1321-1314 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1325-1322-1321 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1325-1322-1321 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1326-1325-1322 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1327-1326-1325 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1327-1326-1325 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1327-1326-1325 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1328-1326-1325 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1328-1326-1325 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1328-1326-1325 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 354.861 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 356.713 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 422.062 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 182.062 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 339.924 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1329-1323-1322 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1330-1329-1323 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1333-1330-1329 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1335-1333-1330 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1335-1333-1330 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1335-1333-1330 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1334-1333-1330 OG1 has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for THR H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 364.986 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 407.429 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 188.428 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG1- OG1- CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1336-1331-1330 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1337-1336-1331 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1340-1337-1336 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1340-1337-1336 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1341-1340-1337 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1341-1340-1337 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 369.151 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 422.126 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 432.998 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 192.998 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 422.011 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 182.011 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1345-1338-1337 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1346-1345-1338 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1349-1346-1345 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1349-1346-1345 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1351-1350-1349 ND1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1353-1351-1350 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1352-1354-1353 CD2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for HIS H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.014 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 421.322 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 310.755 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 430.755 HD1- ND1- CG - CB distance = 1.01 angle = 2.19911 torsion = 359.676 HE1- CE1- ND1- CG distance = 1.09 angle = 2.0944 torsion = 180.19 HD2- CD2- NE2- CE1 distance = 1.09 angle = 2.0944 torsion = 539.865 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1355-1347-1346 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1356-1355-1347 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1359-1356-1355 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1360-1359-1356 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1360-1359-1356 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1360-1359-1356 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1361-1359-1356 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1361-1359-1356 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1361-1359-1356 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.719 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 407.228 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 311.271 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1362-1357-1356 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1363-1362-1357 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1366-1363-1362 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1366-1363-1362 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1367-1366-1363 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1367-1366-1363 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1370-1368-1367 NE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1370-1368-1367 NE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLN H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.08 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 412.04 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 414.158 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 174.158 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 291.7 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 411.7 HE21- NE2- CD - CG distance = 1.01 angle = 2.0909 torsion = -180.1 HE22- NE2- CD - CG distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1371-1364-1363 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1372-1371-1364 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1372-1371-1364 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLY H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 362.985 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 404.641 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 164.641 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1375-1373-1372 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1376-1375-1373 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1379-1376-1375 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1379-1376-1375 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ASP H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 355.858 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 378.358 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 299.896 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 419.896 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1383-1377-1376 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1384-1383-1377 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1387-1384-1383 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1389-1387-1384 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1389-1387-1384 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1389-1387-1384 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1388-1387-1384 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1388-1387-1384 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1390-1388-1387 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1390-1388-1387 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1390-1388-1387 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ILE H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 364.918 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 426.244 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 309.678 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 180.32 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 300.32 HD11- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1391-1385-1384 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1392-1391-1385 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1395-1392-1391 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1395-1392-1391 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ASP H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.56 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 419.307 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 413.779 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 173.779 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1399-1393-1392 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1400-1399-1393 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1403-1400-1399 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1403-1400-1399 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1404-1403-1400 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1405-1404-1403 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1405-1404-1403 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1405-1404-1403 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1406-1404-1403 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1406-1404-1403 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1406-1404-1403 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.458 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 411.561 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 301.057 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 421.057 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 297.899 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1407-1401-1400 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1408-1407-1401 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1411-1408-1407 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1413-1411-1408 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1413-1411-1408 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1413-1411-1408 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1412-1411-1408 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1412-1411-1408 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1414-1412-1411 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1414-1412-1411 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1414-1412-1411 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ILE H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.478 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 414.478 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 319.536 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 183.269 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 303.269 HD11- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1415-1409-1408 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1416-1415-1409 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1419-1416-1415 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1421-1419-1416 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1421-1419-1416 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1421-1419-1416 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1420-1419-1416 OG1 has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for THR H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 355.287 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 413.336 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 423.789 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG1- OG1- CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1422-1417-1416 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1423-1422-1417 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1426-1423-1422 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1426-1423-1422 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1427-1426-1423 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1427-1426-1423 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1428-1427-1426 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1428-1427-1426 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1429-1428-1427 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1431-1430-1429 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1431-1430-1429 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1432-1430-1429 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1432-1430-1429 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ARG H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.683 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 416.735 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 406.171 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 166.171 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 321.041 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 441.041 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 180.652 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 300.652 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 381.515 HH11- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH12- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 HH21- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH22- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1433-1424-1423 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1434-1433-1424 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1437-1434-1433 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1437-1434-1433 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1438-1437-1434 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1439-1438-1437 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1439-1438-1437 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1439-1438-1437 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1440-1438-1437 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1440-1438-1437 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1440-1438-1437 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.701 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 414.299 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 416.331 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 176.331 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 404.257 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1441-1435-1434 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1442-1441-1435 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1445-1442-1441 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1445-1442-1441 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1446-1445-1442 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1446-1445-1442 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1447-1446-1445 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1447-1446-1445 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1448-1447-1446 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1448-1447-1446 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1449-1448-1447 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1449-1448-1447 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1449-1448-1447 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LYS H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.767 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 422.549 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 281.914 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 401.914 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 273.146 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 393.146 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 272.191 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 392.191 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 323.132 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 443.132 HZ1- NZ - CE - CD distance = 1.01 angle = 1.91061 torsion = -240.1 HZ2- NZ - CE - CD distance = 1.01 angle = 1.91061 torsion = 239.9 HZ3- NZ - CE - CD distance = 1.01 angle = 1.91061 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1450-1443-1442 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1451-1450-1443 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1454-1451-1450 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1454-1451-1450 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ASP H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 363.667 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 417.78 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 410.751 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 170.751 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1458-1452-1451 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1459-1458-1452 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1462-1459-1458 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1462-1459-1458 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1462-1459-1458 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ALA H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.76 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 390.61 HB1- CB - CA - N distance = 1.09 angle = 1.91114 torsion = -240.1 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 239.9 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1463-1460-1459 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1464-1463-1460 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1464-1463-1460 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLY H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.333 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 196.45 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 316.45 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1467-1465-1464 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1468-1467-1465 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1471-1468-1467 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1472-1471-1468 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1472-1471-1468 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1472-1471-1468 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1473-1471-1468 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1473-1471-1468 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1473-1471-1468 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.11 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 391.322 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 424.278 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1474-1469-1468 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1475-1474-1469 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1478-1475-1474 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1479-1478-1475 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1479-1478-1475 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1479-1478-1475 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1480-1478-1475 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1480-1478-1475 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1480-1478-1475 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 365.6 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 351.327 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 179.785 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1487-1481-1476 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1487-1481-1476 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1486-1487-1481 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1486-1487-1481 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1485-1486-1487 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1485-1486-1487 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1482-1481-1476 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for PRO HD2- CD - N - C distance = 1.09 angle = 1.91114 torsion = 316.066 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 436.066 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 446.24 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 206.24 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 160.424 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 280.424 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 430.624 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1488-1483-1482 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1489-1488-1483 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1492-1489-1488 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1492-1489-1488 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1495-1493-1492 ND2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1495-1493-1492 ND2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ASN H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.617 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 179.732 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 434.691 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 194.691 HD21- ND2- CG - CB distance = 1.01 angle = 2.0909 torsion = -180.1 HD22- ND2- CG - CB distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1496-1490-1489 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1497-1496-1490 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1500-1497-1496 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1500-1497-1496 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1500-1497-1496 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ALA H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 354.839 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 399.419 HB1- CB - CA - N distance = 1.09 angle = 1.91114 torsion = -240.1 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 239.9 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1501-1498-1497 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1502-1501-1498 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1505-1502-1501 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1505-1502-1501 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1506-1505-1502 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1506-1505-1502 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1507-1506-1505 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1507-1506-1505 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1508-1507-1506 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1510-1509-1508 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1510-1509-1508 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1511-1509-1508 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1511-1509-1508 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ARG H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 356.511 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 384.468 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 401.892 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 161.892 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 291.532 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 411.532 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 302.444 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 422.444 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 356.53 HH11- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH12- NH1- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 HH21- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = -180.1 HH22- NH2- CZ - NE distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1512-1503-1502 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1513-1512-1503 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1516-1513-1512 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1517-1516-1513 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1517-1516-1513 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1517-1516-1513 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1518-1516-1513 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1518-1516-1513 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1518-1516-1513 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.102 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 340.812 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 170.121 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1519-1514-1513 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1520-1519-1514 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1523-1520-1519 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1525-1523-1520 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1525-1523-1520 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1525-1523-1520 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1524-1523-1520 OG1 has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for THR H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 354.345 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 363.933 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 191.726 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG1- OG1- CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1526-1521-1520 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1527-1526-1521 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1530-1527-1526 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1531-1530-1527 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1531-1530-1527 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1531-1530-1527 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1532-1530-1527 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1532-1530-1527 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1532-1530-1527 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 363.334 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 350.917 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 169.266 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1533-1528-1527 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1534-1533-1528 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1537-1534-1533 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1537-1534-1533 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1538-1537-1534 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1538-1537-1534 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.394 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 344.145 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 173.048 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 293.048 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 312.167 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 432.167 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1542-1535-1534 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1543-1542-1535 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1546-1543-1542 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1548-1546-1543 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1548-1546-1543 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1548-1546-1543 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1547-1546-1543 OG1 has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for THR H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.485 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 408.272 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 417.603 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG1- OG1- CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1549-1544-1543 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1550-1549-1544 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1553-1550-1549 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1555-1553-1550 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1555-1553-1550 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1555-1553-1550 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1554-1553-1550 OG1 has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for THR H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.593 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 373.947 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 396.571 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG1- OG1- CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1562-1556-1551 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1562-1556-1551 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1561-1562-1556 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1561-1562-1556 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1560-1561-1562 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1560-1561-1562 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1557-1556-1551 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for PRO HD2- CD - N - C distance = 1.09 angle = 1.91114 torsion = 287.445 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 407.445 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 472.118 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 232.118 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 144.37 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 264.37 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 447.335 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1563-1558-1557 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1564-1563-1558 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1564-1563-1558 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLY H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 362.205 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 391.963 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 151.963 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1567-1565-1564 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1568-1567-1565 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1568-1567-1565 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLY H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.757 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 202.888 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 322.888 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1571-1569-1568 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1572-1571-1569 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1572-1571-1569 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLY H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.042 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 403.092 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 163.092 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1575-1573-1572 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1576-1575-1573 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1579-1576-1575 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1580-1579-1576 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1580-1579-1576 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1580-1579-1576 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1581-1579-1576 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1581-1579-1576 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1581-1579-1576 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.706 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 344.735 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 411.662 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1582-1577-1576 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1583-1582-1577 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1586-1583-1582 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1588-1586-1583 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1588-1586-1583 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1588-1586-1583 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1587-1586-1583 OG1 has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for THR H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.5 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 374.738 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 417.873 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG1- OG1- CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1589-1584-1583 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1590-1589-1584 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1593-1590-1589 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1595-1593-1590 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1595-1593-1590 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1595-1593-1590 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1594-1593-1590 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1594-1593-1590 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1596-1594-1593 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1596-1594-1593 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1596-1594-1593 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ILE H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.503 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 377.806 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 424.133 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 282.215 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 402.215 HD11- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1597-1591-1590 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1598-1597-1591 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1601-1598-1597 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1602-1601-1598 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1602-1601-1598 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1602-1601-1598 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1603-1601-1598 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1603-1601-1598 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1603-1601-1598 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.491 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 371.208 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 416.29 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1604-1599-1598 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1605-1604-1599 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1608-1605-1604 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1610-1608-1605 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1610-1608-1605 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1610-1608-1605 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1609-1608-1605 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1609-1608-1605 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1611-1609-1608 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1611-1609-1608 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1611-1609-1608 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ILE H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.039 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 350.69 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 437.721 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 207.784 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 327.784 HD11- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG1- CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1618-1612-1606 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1618-1612-1606 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1617-1618-1612 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1617-1618-1612 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1616-1617-1618 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1616-1617-1618 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1613-1612-1606 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for PRO HD2- CD - N - C distance = 1.09 angle = 1.91114 torsion = 312.359 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 432.359 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 462.16 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 222.16 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 138.228 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 258.228 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 420.047 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1619-1614-1613 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1620-1619-1614 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1620-1619-1614 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLY H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.951 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 210.299 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 330.299 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1623-1621-1620 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1624-1623-1621 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1627-1624-1623 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1627-1624-1623 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1629-1628-1627 ND1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1631-1629-1628 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1630-1632-1631 CD2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for HIS H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.213 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 344.483 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 418.264 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 178.264 HD1- ND1- CG - CB distance = 1.01 angle = 2.19911 torsion = 358.356 HE1- CE1- ND1- CG distance = 1.09 angle = 2.0944 torsion = 538.503 HD2- CD2- NE2- CE1 distance = 1.09 angle = 2.0944 torsion = 180.107 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1633-1625-1624 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1634-1633-1625 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1637-1634-1633 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1637-1634-1633 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1638-1637-1634 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1638-1637-1634 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.251 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 406.092 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 417.283 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 177.283 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 417.012 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 177.012 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1642-1635-1634 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1643-1642-1635 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1646-1643-1642 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1646-1643-1642 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1649-1647-1646 ND2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1649-1647-1646 ND2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ASN H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.959 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 427.339 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 407.547 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 167.547 HD21- ND2- CG - CB distance = 1.01 angle = 2.0909 torsion = -180.1 HD22- ND2- CG - CB distance = 1.01 angle = 2.0909 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1650-1644-1643 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1651-1650-1644 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1654-1651-1650 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1655-1654-1651 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1655-1654-1651 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1655-1654-1651 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1656-1654-1651 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1656-1654-1651 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1656-1654-1651 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 355.456 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 362.645 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 423.704 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1657-1652-1651 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1658-1657-1652 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1661-1658-1657 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1663-1661-1658 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1663-1661-1658 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1663-1661-1658 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1662-1661-1658 OG1 has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for THR H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.06 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 381.392 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 424.462 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG1- OG1- CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1664-1659-1658 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1665-1664-1659 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1668-1665-1664 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1668-1665-1664 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1669-1668-1665 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1670-1669-1668 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1670-1669-1668 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1670-1669-1668 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1671-1669-1668 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1671-1669-1668 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1671-1669-1668 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LEU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.778 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 372.707 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 421.988 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 181.988 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 424.397 HD11- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD12- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD13- CD1- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 HD21- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = -240.1 HD22- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 239.9 HD23- CD2- CG - CB distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1678-1672-1666 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1678-1672-1666 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1677-1678-1672 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1677-1678-1672 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1676-1677-1678 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1676-1677-1678 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1673-1672-1666 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for PRO HD2- CD - N - C distance = 1.09 angle = 1.91114 torsion = 312.869 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 432.869 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 457.691 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 217.691 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 141.541 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 261.541 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 419.311 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1679-1674-1673 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1680-1679-1674 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1683-1680-1679 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1683-1680-1679 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1685-1684-1683 ND1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1687-1685-1684 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1686-1688-1687 CD2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for HIS H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 361.36 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 425.674 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 297.562 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 417.562 HD1- ND1- CG - CB distance = 1.01 angle = 2.19911 torsion = 361.144 HE1- CE1- ND1- CG distance = 1.09 angle = 2.0944 torsion = 537.134 HD2- CD2- NE2- CE1 distance = 1.09 angle = 2.0944 torsion = 539.259 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1689-1681-1680 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1690-1689-1681 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1693-1690-1689 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1693-1690-1689 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1694-1693-1690 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1694-1693-1690 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.888 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 417.236 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 192.85 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 312.85 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 288.476 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 408.476 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1698-1691-1690 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1699-1698-1691 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1702-1699-1698 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1702-1699-1698 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1704-1702-1699 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1704-1702-1699 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1708-1706-1704 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1708-1706-1704 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1708-1706-1704 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for MET H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.447 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 392.356 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 417.124 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 177.124 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 421.3 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 181.3 HE1- CE - SD - CG distance = 1.09 angle = 1.91114 torsion = -240.1 HE2- CE - SD - CG distance = 1.09 angle = 1.91114 torsion = 239.9 HE3- CE - SD - CG distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1710-1700-1699 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1711-1710-1700 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1714-1711-1710 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1714-1711-1710 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1714-1711-1710 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ALA H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 353.845 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 420.707 HB1- CB - CA - N distance = 1.09 angle = 1.91114 torsion = -240.1 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 239.9 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1715-1712-1711 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1716-1715-1712 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1719-1716-1715 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1719-1716-1715 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1721-1720-1719 ND1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1723-1721-1720 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1722-1724-1723 CD2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for HIS H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 354.909 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 418.939 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 385.16 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 145.16 HD1- ND1- CG - CB distance = 1.01 angle = 2.19911 torsion = 360.175 HE1- CE1- ND1- CG distance = 1.09 angle = 2.0944 torsion = 539.856 HD2- CD2- NE2- CE1 distance = 1.09 angle = 2.0944 torsion = 539.837 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1725-1717-1716 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1726-1725-1717 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1729-1726-1725 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1729-1726-1725 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1729-1726-1725 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for ALA H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 362.866 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 393.665 HB1- CB - CA - N distance = 1.09 angle = 1.91114 torsion = -240.1 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 239.9 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1730-1727-1726 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1731-1730-1727 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1734-1731-1730 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1735-1734-1731 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1735-1734-1731 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1735-1734-1731 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1736-1734-1731 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1736-1734-1731 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1736-1734-1731 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.932 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 362.516 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 423.252 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1737-1732-1731 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1738-1737-1732 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1741-1738-1737 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1741-1738-1737 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1742-1741-1738 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1742-1741-1738 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1743-1742-1741 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1743-1742-1741 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1744-1743-1742 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1744-1743-1742 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1745-1744-1743 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1745-1744-1743 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1745-1744-1743 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LYS H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.366 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 367.498 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 422.378 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 182.378 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 315.629 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 435.629 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 262.955 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 382.955 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 296.067 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 416.067 HZ1- NZ - CE - CD distance = 1.01 angle = 1.91061 torsion = -240.1 HZ2- NZ - CE - CD distance = 1.01 angle = 1.91061 torsion = 239.9 HZ3- NZ - CE - CD distance = 1.01 angle = 1.91061 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1746-1739-1738 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1747-1746-1739 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1750-1747-1746 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1751-1750-1747 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1751-1750-1747 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1751-1750-1747 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1752-1750-1747 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1752-1750-1747 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1752-1750-1747 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 363.44 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 348.404 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 184.97 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1753-1748-1747 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1754-1753-1748 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1757-1754-1753 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1757-1754-1753 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1758-1757-1754 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1758-1757-1754 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for GLU H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 355.642 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 346.278 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 393.612 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 153.612 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 308.83 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 428.83 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1762-1755-1754 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1763-1762-1755 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1766-1763-1762 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1766-1763-1762 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1767-1766-1763 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1767-1766-1763 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1768-1767-1766 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1768-1767-1766 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1769-1768-1767 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1769-1768-1767 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1770-1769-1768 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1770-1769-1768 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1770-1769-1768 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for LYS H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 358.596 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 413.436 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 417.917 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 177.917 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 307.232 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 427.232 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 303.501 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 423.501 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 308.291 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 428.291 HZ1- NZ - CE - CD distance = 1.01 angle = 1.91061 torsion = -240.1 HZ2- NZ - CE - CD distance = 1.01 angle = 1.91061 torsion = 239.9 HZ3- NZ - CE - CD distance = 1.01 angle = 1.91061 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: protonate::buildMissingHeavyAtoms ### ### Message: Submolecule: VAL:230 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdFrag::generateCoordinates ### ### Message: ATOM 1 N XXX A 1A 1.236 2.564 -0.000 ATOM 2 H XXX A 1A 2.245 2.543 -0.000 ATOM 3 CA XXX A 1A 0.575 3.854 -0.000 ATOM 4 HA XXX A 1A -0.048 3.944 -0.890 ATOM 5 CB XXX A 1A -0.308 4.019 1.232 ATOM 6 HB XXX A 1A -1.069 3.238 1.241 ATOM 7 CG1 XXX A 1A 0.548 3.909 2.490 ATOM 8 HG11 XXX A 1A 1.309 4.690 2.481 ATOM 9 HG12 XXX A 1A -0.083 4.027 3.371 ATOM 10 HG13 XXX A 1A 1.031 2.932 2.517 ATOM 11 CG2 XXX A 1A -0.983 5.386 1.195 ATOM 12 HG21 XXX A 1A -1.595 5.465 0.296 ATOM 13 HG22 XXX A 1A -1.615 5.504 2.075 ATOM 14 HG23 XXX A 1A -0.223 6.167 1.186 ATOM 15 C XXX A 1A 1.590 4.989 -0.000 ATOM 16 O XXX A 1A 2.795 4.748 -0.000 ATOM 17 OXT XXX A 1A 1.216 6.160 -0.000 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: protonate::buildMissingHeavyAtoms ### ### Message: Submolecule: VAL:230 Contains 7 heavy atoms, it should have 8 Using N as reference Using CA as reference Using CB as reference Need to add OXT ATOM 1 OXT XXX A 1A -4.342 27.249 -22.757 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignAngles ### ### Message: Molecule # 1 1437 angles were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: 2336 torsions were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignImpropers ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStd ### ### Message: Molecule Begin ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdBonds ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdAngles ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdTorsions ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1771-1764-1763 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1772-1771-1764 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1775-1772-1771 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1776-1775-1772 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1776-1775-1772 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1776-1775-1772 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1777-1775-1772 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1777-1775-1772 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1777-1775-1772 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for VAL H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 360.794 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 409.695 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 400.972 HG11- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG12- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 HG21- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = -240.1 HG22- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 239.9 HG23- CG2- CB - CA distance = 1.09 angle = 1.91114 torsion = 359.9 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignAngles ### ### Message: Molecule # 1 20 angles were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: 31 torsions were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignImpropers ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStd ### ### Message: Molecule Begin ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdBonds ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdAngles ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdTorsions ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::optimizePolarHs ### ### Message: 1fx7_ms2_fixed Number of polar Hs = 23 Polar Torsions: 1831: HG1 50 53 54 1831 1827 53 54 1831 55 53 54 1831 1838: HG1 57 60 61 1838 1834 60 61 1838 62 60 61 1838 1893: HG1 117 115 116 1893 112 115 116 1893 1889 115 116 1893 1965: HG1 193 196 197 1965 198 196 197 1965 1961 196 197 1965 2077: HG 2076 303 304 2077 2075 303 304 2077 300 303 304 2077 2094: HG1 317 320 321 2094 322 320 321 2094 2090 320 321 2094 2108: HG 2107 334 335 2108 2106 334 335 2108 331 334 335 2108 2123: HG1 346 349 350 2123 351 349 350 2123 2119 349 350 2123 2137: HG 2136 363 364 2137 2135 363 364 2137 360 363 364 2137 2296: HG1 2292 517 518 2296 514 517 518 2296 519 517 518 2296 2660: HG 2659 883 884 2660 2658 883 884 2660 880 883 884 2660 2790: HG1 1003 1006 1007 2790 2786 1006 1007 2790 1008 1006 1007 2790 2797: HG1 2793 1013 1014 2797 1015 1013 1014 2797 1010 1013 1014 2797 2802: HG 2801 1020 1021 2802 1017 1020 1021 2802 2800 1020 1021 2802 3006: HG1 3002 1219 1220 3006 1216 1219 1220 3006 1221 1219 1220 3006 3043: HG 3042 1259 1260 3043 1256 1259 1260 3043 3041 1259 1260 3043 3130: HG1 1335 1333 1334 3130 3126 1333 1334 3130 1330 1333 1334 3130 3211: HG1 1416 1419 1420 3211 3207 1419 1420 3211 1421 1419 1420 3211 3325: HG1 3321 1523 1524 3325 1520 1523 1524 3325 1525 1523 1524 3325 3347: HG1 1543 1546 1547 3347 3343 1546 1547 3347 1548 1546 1547 3347 3354: HG1 1555 1553 1554 3354 1550 1553 1554 3354 3350 1553 1554 3354 3386: HG1 1588 1586 1587 3386 3382 1586 1587 3386 1583 1586 1587 3386 3462: HG1 1663 1661 1662 3462 1658 1661 1662 3462 3458 1661 1662 3462 Number of Acceptors: H:1831 : 1 H:1838 : 0 H:1893 : 1 H:1965 : 0 H:2077 : 2 H:2094 : 1 H:2108 : 1 H:2123 : 2 H:2137 : 1 H:2296 : 3 H:2660 : 1 H:2790 : 1 H:2797 : 2 H:2802 : 3 H:3006 : 2 H:3043 : 0 H:3130 : 2 H:3211 : 1 H:3325 : 2 H:3347 : 2 H:3354 : 2 H:3386 : 2 H:3462 : 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: protonate::runMol ### ### Message: FE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignAngles ### ### Message: Molecule # 2 0 angles were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: Molecule # 2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: 0 torsions were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignImpropers ### ### Message: Molecule # 2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: watProtonate::run ### ### Message: watProtonate: Total Number of Water Molecules = 1 watProtonate: Total Number of Non Water Atoms = 3568 Allocating Memory: gridEnergiesP 1098 Allocating Memory: gridEnergiesW 1098 Water: 1 E = 34.2063 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: watProtonate::run ### ### Message: sorted water energies ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: watProtonate::run ### ### Message: nCycle: 1 Average E = 116.961 nCycle: 2 Average E = 116.961 nCycle: 3 Average E = 116.961 nCycle: 4 Average E = 116.961 nCycle: 5 Average E = 116.961 nCycle: 6 Average E = 116.961 nCycle: 7 Average E = 116.961 nCycle: 8 Average E = 116.961 nCycle: 9 Average E = 116.961 nCycle: 10 Average E = 116.961 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addHs ### ### Message: Adding Hydrogens to collection ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: createMolecule ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: createResidue ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: addToResidue ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1fx7_ms2/MS2/MEF ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1fx7_ms2/1/MET-10 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignAngles ### ### Message: Molecule # 0 16 angles were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: Molecule # 0 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: 12 torsions were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignImpropers ### ### Message: Molecule # 0 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: createResidue ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: addToResidue ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1fx7_ms2/MS2/CYF ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1fx7_ms2/1/CYM-102 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CB CG ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CB HB2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CB HB3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CG SD ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CG HG2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CG HG3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: SD CE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CE HE1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CE HE2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CE HE3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignAngles ### ### Message: Molecule # 0 3 angles were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: Molecule # 0 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: 0 torsions were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignImpropers ### ### Message: Molecule # 0 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: createResidue ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: addToResidue ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1fx7_ms2/MS2/GLT ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1fx7_ms2/1/GLU-105 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CB CG ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CB HB2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CB HB3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CG SD ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CG HG2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CG HG3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: SD CE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CE HE1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CE HE2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CE HE3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CB SG ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CB HB3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CB HB2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignAngles ### ### Message: Molecule # 0 12 angles were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: Molecule # 0 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: 12 torsions were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignImpropers ### ### Message: Molecule # 0 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: createResidue ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: addToResidue ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1fx7_ms2/MS2/HIT ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1fx7_ms2/1/HID-106 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CB CG ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CB HB2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CB HB3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CG SD ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CG HG2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CG HG3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: SD CE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CE HE1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CE HE2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CE HE3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CB SG ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CB HB3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CB HB2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CB CG ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CB HB2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CB HB3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CG CD ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CG HG2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CG HG3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CD OE1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CD OE2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignAngles ### ### Message: Molecule # 0 16 angles were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: Molecule # 0 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: 20 torsions were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignImpropers ### ### Message: Molecule # 0 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: createResidue ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: addToResidue ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1fx7_ms2/MS2/FE2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1fx7_ms2/2/.FE-500/FE.. ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Adding atom FE 6963 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignAngles ### ### Message: Molecule # 0 0 angles were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: Molecule # 0 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: 0 torsions were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignImpropers ### ### Message: Molecule # 0 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: createResidue ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: addToResidue ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1fx7_ms2/MS2/OH1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1fx7_ms2/3/MOH-600 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignAngles ### ### Message: Molecule # 0 0 angles were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: Molecule # 0 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: 0 torsions were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignImpropers ### ### Message: Molecule # 0 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: addFragment ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1fx7_ms2/MS2/MEF-1/.CB. ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1fx7_ms2/MS2/MEF-1/.CG. ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1fx7_ms2/MS2/MEF-1/.SD. ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: addFragment ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1fx7_ms2/MS2/CYF-2/.N.. ### ### ### ### ### ### ### ### ### MTK++ Error ### ### Function: selection::parse ### ### Message: /col/mol/smol/atom selection error (7) ... exiting ### ### ### ### ### ### ### ### ### MTK++ Error ### ### Function: MCPB::addFragment ### ### Message: Error in selection parsing ... exiting ### ### ### ###