+------------------------------------------------------------------------------+ |____/\/\______/\/\__/\/\/\/\/\/\__/\/\____/\/\________________________________| |____/\/\/\__/\/\/\______/\/\______/\/\__/\/\________/\/\__________/\/\________| |____/\/\/\/\/\/\/\______/\/\______/\/\/\/\______/\/\/\/\/\/\__/\/\/\/\/\/\____| |____/\/\__/\__/\/\______/\/\______/\/\__/\/\________/\/\__________/\/\________| |____/\/\______/\/\______/\/\______/\/\____/\/\________________________________| +------------------------------------------------------------------------------+ | | | ____ ____ | | / \ / \ | | / \/ \ | | \ / | | \ / | | / \ | | / \ | | \ /\ / | | \____/ \____/ | | | | 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 1AMP_OH_settings.bcl createStdGroup NAME copyStdResidue aminoAcids94/CYM NAME/CM1 copyStdResidue aminoAcids94/CYM NAME/CM2 copyStdResidue aminoAcids94/HID NAME/HD1 copyStdResidue aminoAcids94/CYM NAME/CM3 copyStdResidue metals/.ZN NAME/ZN1 writeLib NAME NAME.xml readPdb NAME NAME_fixed.pdb assignDisulfideBonds atomType assignConnectivity addHs /NAME/ createMolecule CLR createResidue CM1 in CLR addToResidue /NAME/CLR/CM1 /NAME/1/CYM-57 not bb createResidue CM2 in CLR addToResidue /NAME/CLR/CM2 /NAME/1/CYM-60 not bb createResidue HD1 in CLR addToResidue /NAME/CLR/HD1 /NAME/1/HID-77 not bb createResidue CM3 in CLR addToResidue /NAME/CLR/CM3 /NAME/1/CYM-84 not bb createResidue ZN1 in CLR addToResidue /NAME/CLR/ZN1 /NAME/2/.ZN-141/ZN.. addFragment terminal/CH3 bd /NAME/CLR/CM1-1/.CB. ag /NAME/CLR/CM1-1/.CG. tr /NAME/CLR/CM1-1/.SG. -68.0 addFragment terminal/CH3 bd /NAME/CLR/CM2-2/.CB. ag /NAME/CLR/CM2-2/.CG. tr /NAME/CLR/CM2-2/.SG. -96.0 addFragment terminal/CH3 bd /NAME/CLR/HD1-3/.CB. ag /NAME/CLR/HD1-3/.CG. tr /NAME/CLR/HD1-3/.NE2 164.0 addFragment terminal/CH3 bd /NAME/CLR/CM3-4/.CB. ag /NAME/CLR/CM3-4/.CG. tr /NAME/CLR/CM3-4/.SG. 152.0 createBond /NAME/CLR/ZN1/ZN.. /NAME/CLR/CM1/.SG createBond /NAME/CLR/ZN1/ZN.. /NAME/CLR/CM2/.SG createBond /NAME/CLR/ZN1/ZN.. /NAME/CLR/CM3/.SG atomType /NAME/CLR assignParameters /NAME/CLR addBondAndAngleParameters /NAME/CLR NAME writeParams NAME NAME_params.xml writePdb /NAME/CLR NAME_sidechain.pdb writeMol /NAME/CLR NAME_sidechain.mol writeSdf /NAME/CLR NAME_sidechain.sdf levelOfTheory B3LYP basisSet 6-31G* clusterCharge CLR 2 clusterSpin 1 gaussianNProc 2 gaussianMem 3000MB gaussianOptAndFC /NAME/CLR NAME_sidechain.com quit ### ### ### ### ### ### ### ### ### MTK++ ### ### Function: elementParser ### ### Message: Reading XML with TINYXML ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: elementParser ### ### Message: Reading /opt/amber/amber11/dat/mtkpp/elements.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: readInputFile ### ### Message: Commands read: set AMBERHOME $AMBERHOME set NAME 1AMP_OH loadParam AMBERHOME/dat/mtkpp/parm94.xml loadParam AMBERHOME/dat/mtkpp/parm_gaff.xml loadParam AMBERHOME/dat/mtkpp/metals/metalParm.xml loadLib AMBERHOME/dat/mtkpp/amino94.xml loadLib AMBERHOME/dat/mtkpp/aminont94.xml loadLib AMBERHOME/dat/mtkpp/aminoct94.xml loadLib AMBERHOME/dat/mtkpp/fragLib/terminal.xml loadLib AMBERHOME/dat/mtkpp/metals/metals.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: set ### ### ### ### ### ### ### ### ### 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 /opt/amber/amber11/dat/mtkpp/parm94.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: loadParam ### ### ### ### ### ### ### ### ### MTK++ ### ### Function: paramParser ### ### Message: Reading XML with TINYXML ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: paramParser ### ### Message: Reading /opt/amber/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 /opt/amber/amber11/dat/mtkpp/metals/metalParm.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: loadLib ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Reading /opt/amber/amber11/dat/mtkpp/amino94.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: loadLib ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Reading /opt/amber/amber11/dat/mtkpp/aminont94.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: loadLib ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Reading /opt/amber/amber11/dat/mtkpp/aminoct94.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: loadLib ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Reading /opt/amber/amber11/dat/mtkpp/fragLib/terminal.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: loadLib ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Reading /opt/amber/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: writeLib ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Writing 1AMP_OH.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: readPdb ### ### ### ### ### ### ### ### ### MTK++ Warning ### ### Function: pdbParser ### ### Message: Can't determine 1-letter code for ZN . 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:17 HIS:45 HIS:80 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: atomTyper::perceiveCysteines ### ### Message: Perceiving Cysteines Residue Types CYS:31 CYS:33 CYS:46 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: atomTyper::atomTypeByLib ### ### Message: Residue: 5 Assigned THR (s) Residue: 6 Assigned LEU (l) Residue: 7 Assigned PRO (l) Residue: 8 Assigned PRO (l) Residue: 9 Assigned ALA (l) Residue: 10 Assigned TRP (l) Residue: 11 Assigned GLN (l) Residue: 12 Assigned PRO (l) Residue: 13 Assigned PHE (l) Residue: 14 Assigned LEU (l) Residue: 15 Assigned LYS (l) Residue: 16 Assigned ASP (l) Residue: 17 Assigned HIS (l) Residue: 18 Assigned ARG (l) Residue: 19 Assigned ILE (l) Residue: 20 Assigned SER (l) Residue: 21 Assigned THR (l) Residue: 22 Assigned PHE (l) Residue: 23 Assigned LYS (l) Residue: 24 Assigned ASN (l) Residue: 25 Assigned TRP (l) Residue: 26 Assigned PRO (l) Residue: 27 Assigned PHE (l) Residue: 28 Assigned LEU (l) Residue: 29 Assigned GLU (l) Residue: 30 Assigned GLY (l) Residue: 31 Assigned CYS (l) Residue: 32 Assigned ALA (l) Residue: 33 Assigned CYS (l) Residue: 34 Assigned THR (l) Residue: 35 Assigned PRO (l) Residue: 36 Assigned GLU (l) Residue: 37 Assigned ARG (l) Residue: 38 Assigned MET (l) Residue: 39 Assigned ALA (l) Residue: 40 Assigned GLU (l) Residue: 41 Assigned ALA (l) Residue: 42 Assigned GLY (l) Residue: 43 Assigned PHE (l) Residue: 44 Assigned ILE (l) Residue: 45 Assigned HIS (l) Residue: 46 Assigned CYS (l) Residue: 47 Assigned PRO (l) Residue: 48 Assigned THR (l) Residue: 49 Assigned GLU (l) Residue: 50 Assigned ASN (l) Residue: 51 Assigned GLU (l) Residue: 52 Assigned PRO (l) Residue: 53 Assigned ASP (l) Residue: 54 Assigned LEU (l) Residue: 55 Assigned ALA (l) Residue: 56 Assigned GLN (l) Residue: 57 Assigned CYM (l) Residue: 58 Assigned PHE (l) Residue: 59 Assigned PHE (l) Residue: 60 Assigned CYM (l) Residue: 61 Assigned PHE (l) Residue: 62 Assigned LYS (l) Residue: 63 Assigned GLU (l) Residue: 64 Assigned LEU (l) Residue: 65 Assigned GLU (l) Residue: 66 Assigned GLY (l) Residue: 67 Assigned TRP (l) Residue: 68 Assigned GLU (l) Residue: 69 Assigned PRO (l) Residue: 70 Assigned ASP (l) Residue: 71 Assigned ASP (l) Residue: 72 Assigned ASP (l) Residue: 73 Assigned PRO (l) Residue: 74 Assigned ILE (l) Residue: 75 Assigned GLU (l) Residue: 76 Assigned GLU (l) Residue: 77 Assigned HID (l) Residue: 78 Assigned LYS (l) Residue: 79 Assigned LYS (l) Residue: 80 Assigned HIS (l) Residue: 81 Assigned SER (l) Residue: 82 Assigned SER (l) Residue: 83 Assigned GLY (l) Residue: 84 Assigned CYM (l) Residue: 85 Assigned ALA (l) Residue: 86 Assigned PHE (l) Residue: 87 Assigned LEU (l) Residue: 88 Assigned SER (l) Residue: 89 Assigned VAL (l) Residue: 90 Assigned LYS (l) Residue: 91 Assigned LYS (l) Residue: 92 Assigned GLN (l) Residue: 93 Assigned PHE (l) Residue: 94 Assigned GLU (l) Residue: 95 Assigned GLU (l) Residue: 96 Assigned LEU (l) Residue: 97 Assigned THR (l) Residue: 98 Assigned LEU (l) Residue: 99 Assigned GLY (l) Residue: 100 Assigned GLU (l) Residue: 101 Assigned PHE (l) Residue: 102 Assigned LEU (l) Residue: 103 Assigned LYS (l) Residue: 104 Assigned LEU (l) Residue: 105 Assigned ASP (l) Residue: 106 Assigned ARG (l) Residue: 107 Assigned GLU (l) Residue: 108 Assigned ARG (l) Residue: 109 Assigned ALA (l) Residue: 110 Assigned LYS (l) Residue: 111 Assigned ASN (l) Residue: 112 Assigned LYS (l) Residue: 113 Assigned ILE (l) Residue: 114 Assigned ALA (l) Residue: 115 Assigned LYS (l) Residue: 116 Assigned GLU (l) Residue: 117 Assigned THR (l) Residue: 118 Assigned ASN (l) Residue: 119 Assigned ASN (l) Residue: 120 Assigned LYS (l) Residue: 121 Assigned LYS (l) Residue: 122 Assigned LYS (l) Residue: 123 Assigned GLU (l) Residue: 124 Assigned PHE (l) Residue: 125 Assigned GLU (l) Residue: 126 Assigned GLU (l) Residue: 127 Assigned THR (l) Residue: 128 Assigned ALA (l) Residue: 129 Assigned LYS (l) Residue: 130 Assigned LYS (l) Residue: 131 Assigned VAL (l) Residue: 132 Assigned ARG (l) Residue: 133 Assigned ARG (l) Residue: 134 Assigned ALA (l) Residue: 135 Assigned ILE (l) Residue: 136 Assigned GLU (l) Residue: 137 Assigned GLN (l) Residue: 138 Assigned LEU (l) Residue: 139 Assigned ALA (l) Residue: 140 Assigned ALA (e) ### ### ### ### ### ### ### ### ### MTK++ Warning ### ### Function: atomTyper::atomTypeByLib ### ### Message: Unable to assign stdFrag: unknown residue |ZN | ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB ### ### Message: assignConnectivity ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::run ### ### Message: Collection Begin ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignBonds ### ### Message: Molecule Begin # 1 THR: 6 bonds were added. LEU: 8 bonds were added. PRO: 8 bonds were added. PRO: 8 bonds were added. ALA: 5 bonds were added. TRP: 16 bonds were added. GLN: 9 bonds were added. PRO: 8 bonds were added. PHE: 12 bonds were added. LEU: 8 bonds were added. LYS: 9 bonds were added. ASP: 8 bonds were added. HIS: 11 bonds were added. ARG: 11 bonds were added. ILE: 8 bonds were added. SER: 6 bonds were added. THR: 7 bonds were added. PHE: 12 bonds were added. LYS: 9 bonds were added. ASN: 8 bonds were added. TRP: 16 bonds were added. PRO: 8 bonds were added. PHE: 12 bonds were added. LEU: 8 bonds were added. GLU: 9 bonds were added. GLY: 4 bonds were added. CYS: 6 bonds were added. ALA: 5 bonds were added. CYS: 6 bonds were added. THR: 7 bonds were added. PRO: 8 bonds were added. GLU: 9 bonds were added. ARG: 11 bonds were added. MET: 8 bonds were added. ALA: 5 bonds were added. GLU: 9 bonds were added. ALA: 5 bonds were added. GLY: 4 bonds were added. PHE: 12 bonds were added. ILE: 8 bonds were added. HIS: 11 bonds were added. CYS: 6 bonds were added. PRO: 8 bonds were added. THR: 7 bonds were added. GLU: 9 bonds were added. ASN: 8 bonds were added. GLU: 9 bonds were added. PRO: 8 bonds were added. ASP: 8 bonds were added. LEU: 8 bonds were added. ALA: 5 bonds were added. GLN: 9 bonds were added. CYM: 6 bonds were added. PHE: 12 bonds were added. PHE: 12 bonds were added. CYM: 6 bonds were added. PHE: 12 bonds were added. LYS: 9 bonds were added. GLU: 9 bonds were added. LEU: 8 bonds were added. GLU: 9 bonds were added. GLY: 4 bonds were added. TRP: 16 bonds were added. GLU: 9 bonds were added. PRO: 8 bonds were added. ASP: 8 bonds were added. ASP: 8 bonds were added. ASP: 8 bonds were added. PRO: 8 bonds were added. ILE: 8 bonds were added. GLU: 9 bonds were added. GLU: 9 bonds were added. HID: 11 bonds were added. LYS: 9 bonds were added. LYS: 9 bonds were added. HIS: 11 bonds were added. SER: 6 bonds were added. SER: 6 bonds were added. GLY: 4 bonds were added. CYM: 6 bonds were added. ALA: 5 bonds were added. PHE: 12 bonds were added. LEU: 8 bonds were added. SER: 6 bonds were added. VAL: 7 bonds were added. LYS: 9 bonds were added. LYS: 9 bonds were added. GLN: 9 bonds were added. PHE: 12 bonds were added. GLU: 9 bonds were added. GLU: 9 bonds were added. LEU: 8 bonds were added. THR: 7 bonds were added. LEU: 8 bonds were added. GLY: 4 bonds were added. GLU: 9 bonds were added. PHE: 12 bonds were added. LEU: 8 bonds were added. LYS: 9 bonds were added. LEU: 8 bonds were added. ASP: 8 bonds were added. ARG: 11 bonds were added. GLU: 9 bonds were added. ARG: 11 bonds were added. ALA: 5 bonds were added. LYS: 9 bonds were added. ASN: 8 bonds were added. LYS: 9 bonds were added. ILE: 8 bonds were added. ALA: 5 bonds were added. LYS: 9 bonds were added. GLU: 9 bonds were added. THR: 7 bonds were added. ASN: 8 bonds were added. ASN: 8 bonds were added. LYS: 9 bonds were added. LYS: 9 bonds were added. LYS: 9 bonds were added. GLU: 9 bonds were added. PHE: 12 bonds were added. GLU: 9 bonds were added. GLU: 9 bonds were added. THR: 7 bonds were added. ALA: 5 bonds were added. LYS: 9 bonds were added. LYS: 9 bonds were added. VAL: 7 bonds were added. ARG: 11 bonds were added. ARG: 11 bonds were added. ALA: 5 bonds were added. ILE: 8 bonds were added. GLU: 9 bonds were added. GLN: 9 bonds were added. LEU: 8 bonds were added. ALA: 5 bonds were added. ALA: 5 bonds were added. ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignBonds ### ### Message: Molecule Begin # 2 ZN : 0 bonds were added. ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignAngles ### ### Message: Molecule # 1 1532 angles were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignAngles ### ### Message: Molecule # 2 0 angles were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: 1820 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::assignImpropers ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignImpropers ### ### Message: Molecule # 2 ### ### ### ### ### ### ### ### ### 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::assignStdAngles ### ### Message: Collection Begin ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdAngles ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignStdAngles ### ### Message: Molecule # 2 ### ### ### ### ### ### ### ### ### 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: MCPB ### ### Message: addHs ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1AMP_OH/ ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: protonate::runCol ### ### Message: 1AMP_OH ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: protonate::runMol ### ### Message: 1AMP_OH_fixed ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::buildMissingAtoms ### ### Message: THR 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: 6-5-2 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 6-5-2 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 6-5-2 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 7-5-2 OG1 has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for THR 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 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 345.249 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: 8-3-2 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 9-8-3 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 12-9-8 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 12-9-8 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 13-12-9 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 14-13-12 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 14-13-12 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 14-13-12 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 15-13-12 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 15-13-12 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 15-13-12 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 = 362.417 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 383.438 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 414.977 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 174.977 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 415.407 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: 22-16-10 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 22-16-10 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 21-22-16 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 21-22-16 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 20-21-22 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 20-21-22 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 17-16-10 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 = 279.116 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 399.116 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 153.821 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 273.821 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 444.758 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 204.758 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 417.325 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 29-23-18 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 29-23-18 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 28-29-23 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 28-29-23 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 27-28-29 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 27-28-29 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 24-23-18 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 = 307.165 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 427.165 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 453.19 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 213.19 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 154.939 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 274.939 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 432.606 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 30-25-24 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 31-30-25 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 34-31-30 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 34-31-30 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 34-31-30 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 = 364.235 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 412.144 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: 35-32-31 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 36-35-32 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 39-36-35 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 39-36-35 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 41-40-39 CD1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 45-41-40 NE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 46-43-45 CZ2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 48-46-43 CH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 47-48-46 CZ3 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 44-47-48 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 = 361.533 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 375.671 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 412.958 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 172.958 HD1- CD1- CG - CB distance = 1.09 angle = 2.0944 torsion = 359.612 HE1- NE1- CD1- CG distance = 1.01 angle = 2.19039 torsion = 180.02 HZ2- CZ2- CE2- NE1 distance = 1.09 angle = 2.0944 torsion = 360.008 HH2- CH2- CZ2- CE2 distance = 1.09 angle = 2.0944 torsion = 180.044 HZ3- CZ3- CH2- CZ2 distance = 1.09 angle = 2.0944 torsion = 539.982 HE3- CE3- CZ3- CH2 distance = 1.09 angle = 2.0944 torsion = 180.093 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 49-37-36 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 50-49-37 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: 53-50-49 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 54-53-50 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 54-53-50 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 56-55-54 NE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 56-55-54 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 = 355.991 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 427.405 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 401.629 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 161.629 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 403.552 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 163.552 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: 64-58-51 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 64-58-51 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 63-64-58 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 63-64-58 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 62-63-64 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 62-63-64 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 59-58-51 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 = 85.6231 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 325.623 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 447.681 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 207.681 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 159.189 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 279.189 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 419.907 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 65-60-59 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 66-65-60 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 69-66-65 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 69-66-65 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 71-70-69 CD1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 73-71-70 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 75-73-71 CZ has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 74-75-73 CE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 72-74-75 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 = 354.595 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 411.209 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 395.14 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 155.14 HD1- CD1- CG - CB distance = 1.09 angle = 2.0944 torsion = 360.129 HE1- CE1- CD1- CG distance = 1.09 angle = 2.0944 torsion = 539.889 HZ - CZ - CE1- CD1 distance = 1.09 angle = 2.0944 torsion = 180.164 HE2- CE2- CZ - CE1 distance = 1.09 angle = 2.0944 torsion = 539.765 HD2- CD2- CE2- CZ distance = 1.09 angle = 2.0944 torsion = 180.254 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 76-67-66 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 77-76-67 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 80-77-76 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 80-77-76 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 81-80-77 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 82-81-80 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 82-81-80 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 82-81-80 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 83-81-80 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 83-81-80 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 83-81-80 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 = 361.435 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 385.871 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 416.595 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 176.595 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 422.611 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: 84-78-77 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 85-84-78 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 88-85-84 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 88-85-84 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 89-88-85 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 89-88-85 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 90-89-88 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 90-89-88 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 91-90-89 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 91-90-89 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 92-91-90 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 92-91-90 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 92-91-90 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 = 361.519 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 423.783 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 294.693 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 414.693 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 304.566 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 424.566 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 284.008 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 404.008 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 263.573 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 383.573 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: 93-86-85 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 94-93-86 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 97-94-93 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 97-94-93 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 = 362.403 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 410.099 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 403.311 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 163.311 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 101-95-94 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 102-101-95 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 105-102-101 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 105-102-101 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 108-106-105 ND1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 109-108-106 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 107-110-109 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 = 352.659 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 408.762 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 287.421 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 407.421 HD1- ND1- CG - CB distance = 1.01 angle = 2.19911 torsion = 358.425 HE1- CE1- ND1- CG distance = 1.09 angle = 2.0944 torsion = 539.477 HD2- CD2- NE2- CE1 distance = 1.09 angle = 2.0944 torsion = 180.911 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 111-103-102 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 112-111-103 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: 115-112-111 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 116-115-112 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 116-115-112 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 117-116-115 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 117-116-115 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 118-117-116 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 120-119-118 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 120-119-118 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 121-119-118 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 121-119-118 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 = 357.459 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 416.921 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 421.406 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 181.406 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 318.473 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 438.473 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 413.004 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 173.004 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 455.275 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: 122-113-112 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 123-122-113 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 126-123-122 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 128-126-123 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 128-126-123 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 128-126-123 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 127-126-123 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 127-126-123 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 129-127-126 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 129-127-126 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 129-127-126 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 = 355.316 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 427.965 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 402.967 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 = 292.912 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 412.912 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: 130-124-123 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 131-130-124 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 134-131-130 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 134-131-130 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 135-134-131 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 = 364.069 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 413.394 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 205.127 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 325.127 HG - OG - CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 136-132-131 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 137-136-132 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 140-137-136 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 141-140-137 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 141-140-137 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 141-140-137 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 142-140-137 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 = 358.46 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 407.041 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 186.621 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: 143-138-137 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 144-143-138 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 147-144-143 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 147-144-143 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 149-148-147 CD1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 151-149-148 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 153-151-149 CZ has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 152-153-151 CE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 150-152-153 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 = 363.982 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 403.285 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 407.422 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 167.422 HD1- CD1- CG - CB distance = 1.09 angle = 2.0944 torsion = 359.723 HE1- CE1- CD1- CG distance = 1.09 angle = 2.0944 torsion = 539.732 HZ - CZ - CE1- CD1 distance = 1.09 angle = 2.0944 torsion = 180.162 HE2- CE2- CZ - CE1 distance = 1.09 angle = 2.0944 torsion = 539.625 HD2- CD2- CE2- CZ distance = 1.09 angle = 2.0944 torsion = 180.7 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 154-145-144 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 155-154-145 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::getBestTorsions ### ### Message: 160-159-158 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 160-159-158 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 161-160-159 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 161-160-159 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 162-161-160 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 162-161-160 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 162-161-160 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 = 358.513 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 358.842 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 421.419 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 181.419 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 293.336 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 413.336 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 301.426 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 421.426 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 417.968 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 177.968 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: 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: 169-168-167 ND2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 169-168-167 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 = 365.751 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 185.99 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 422.811 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 182.811 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: 171-165-164 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 172-171-165 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 175-172-171 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 175-172-171 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 177-176-175 CD1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 181-177-176 NE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 182-179-181 CZ2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 184-182-179 CH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 183-184-182 CZ3 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 180-183-184 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 = 351.417 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 408.845 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 304.596 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 424.596 HD1- CD1- CG - CB distance = 1.09 angle = 2.0944 torsion = 360.173 HE1- NE1- CD1- CG distance = 1.01 angle = 2.19039 torsion = 539.885 HZ2- CZ2- CE2- NE1 distance = 1.09 angle = 2.0944 torsion = 360.001 HH2- CH2- CZ2- CE2 distance = 1.09 angle = 2.0944 torsion = 539.744 HZ3- CZ3- CH2- CZ2 distance = 1.09 angle = 2.0944 torsion = 180.177 HE3- CE3- CZ3- CH2 distance = 1.09 angle = 2.0944 torsion = 180.068 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 191-185-173 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 191-185-173 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 190-191-185 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 190-191-185 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 189-190-191 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 189-190-191 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 186-185-173 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 = 290.283 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 410.283 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 149.586 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 269.586 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 446.511 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 206.511 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 410.153 ### ### ### ### ### ### ### ### ### 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: 196-193-192 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 198-197-196 CD1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 200-198-197 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 202-200-198 CZ has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 201-202-200 CE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 199-201-202 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 = 368.18 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 388.824 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 430.404 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 190.404 HD1- CD1- CG - CB distance = 1.09 angle = 2.0944 torsion = 359.267 HE1- CE1- CD1- CG distance = 1.09 angle = 2.0944 torsion = 539.58 HZ - CZ - CE1- CD1 distance = 1.09 angle = 2.0944 torsion = 539.982 HE2- CE2- CZ - CE1 distance = 1.09 angle = 2.0944 torsion = 180.028 HD2- CD2- CE2- CZ distance = 1.09 angle = 2.0944 torsion = 180.401 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 203-194-193 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 204-203-194 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 207-204-203 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 207-204-203 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 208-207-204 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 209-208-207 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 209-208-207 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 209-208-207 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 210-208-207 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 210-208-207 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 210-208-207 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 = 362.177 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 367.456 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 400.751 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 160.751 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 246.599 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: 211-205-204 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 212-211-205 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 215-212-211 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 215-212-211 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 216-215-212 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 216-215-212 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 = 363.569 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 431.175 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 443.957 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 203.957 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 229.055 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 349.055 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 220-213-212 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 221-220-213 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 221-220-213 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 = 366.563 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 212 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 332 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 224-222-221 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 225-224-222 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 228-225-224 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 228-225-224 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 229-228-225 SG has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for CYS H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 365.03 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 393.935 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 414.114 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 174.114 HG - SG - CB - CA distance = 1.33 angle = 1.67552 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 230-226-225 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 231-230-226 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: 234-231-230 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 = 358.496 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 393.629 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: 235-232-231 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 236-235-232 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 239-236-235 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 239-236-235 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 240-239-236 SG has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for CYS H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 357.248 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 379.624 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 175.649 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 295.649 HG - SG - CB - CA distance = 1.33 angle = 1.67552 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 241-237-236 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 242-241-237 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: 246-245-242 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 246-245-242 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 246-245-242 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 247-245-242 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 = 354.01 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 410.911 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 173.073 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: 254-248-243 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 254-248-243 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 253-254-248 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 253-254-248 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 252-253-254 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 252-253-254 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 249-248-243 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 = 310.362 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 430.362 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 451.122 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 211.122 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 155.855 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 275.855 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 429.044 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 255-250-249 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 256-255-250 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 259-256-255 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 259-256-255 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 260-259-256 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 260-259-256 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 = 359.024 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 417.666 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 307.82 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 427.82 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 383.539 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 143.539 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 264-257-256 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 265-264-257 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 268-265-264 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 268-265-264 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 269-268-265 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 269-268-265 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 270-269-268 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 270-269-268 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 271-270-269 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 273-272-271 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 273-272-271 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 274-272-271 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 274-272-271 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 = 362.407 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 405.958 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 110.701 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 350.701 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 189.226 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 309.226 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 284.461 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 404.461 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 527.441 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: 275-266-265 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 276-275-266 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 279-276-275 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 279-276-275 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 280-279-276 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 280-279-276 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 282-281-280 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 282-281-280 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 282-281-280 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 = 354.913 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 416.216 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 412.863 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 172.863 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 408.095 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 168.095 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: 283-277-276 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 284-283-277 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 287-284-283 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 287-284-283 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 287-284-283 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 = 364.169 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 412.918 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: 288-285-284 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 289-288-285 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 292-289-288 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 292-289-288 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 293-292-289 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 293-292-289 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 = 355.545 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 422.587 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 301.815 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 421.815 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 184.521 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 304.521 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 297-290-289 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 298-297-290 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 301-298-297 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 301-298-297 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 301-298-297 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 = 361.328 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 392.947 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: 302-299-298 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 303-302-299 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 303-302-299 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 = 357.096 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 223.366 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 343.366 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 306-304-303 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 307-306-304 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 310-307-306 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 310-307-306 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 312-311-310 CD1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 314-312-311 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 316-314-312 CZ has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 315-316-314 CE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 313-315-316 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 = 362.498 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 395.457 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 414.474 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 174.474 HD1- CD1- CG - CB distance = 1.09 angle = 2.0944 torsion = 360.164 HE1- CE1- CD1- CG distance = 1.09 angle = 2.0944 torsion = 539.835 HZ - CZ - CE1- CD1 distance = 1.09 angle = 2.0944 torsion = 180.148 HE2- CE2- CZ - CE1 distance = 1.09 angle = 2.0944 torsion = 539.965 HD2- CD2- CE2- CZ distance = 1.09 angle = 2.0944 torsion = 539.938 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 317-308-307 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 318-317-308 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 321-318-317 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 323-321-318 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 323-321-318 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 323-321-318 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 322-321-318 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 322-321-318 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 324-322-321 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 324-322-321 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 324-322-321 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 = 348.737 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 358.66 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 174.294 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 = 216.367 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 336.367 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: 325-319-318 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 326-325-319 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 329-326-325 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 329-326-325 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 332-330-329 ND1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 333-332-330 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 331-334-333 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 = 360.79 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 393.316 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 316.685 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 436.685 HD1- ND1- CG - CB distance = 1.01 angle = 2.19911 torsion = 360.237 HE1- CE1- ND1- CG distance = 1.09 angle = 2.0944 torsion = 180.29 HD2- CD2- NE2- CE1 distance = 1.09 angle = 2.0944 torsion = 539.911 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 335-327-326 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 336-335-327 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 339-336-335 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 339-336-335 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 340-339-336 SG has 2 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::addHydrogens ### ### Message: Using libraries for CYS H - N - C - CA distance = 1.01 angle = 2.0909 torsion = 359.772 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 350.195 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 174.982 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 294.982 HG - SG - CB - CA distance = 1.33 angle = 1.67552 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 347-341-337 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 347-341-337 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 346-347-341 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 346-347-341 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 345-346-347 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 345-346-347 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 342-341-337 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 = 286.269 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 406.269 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 150.419 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 270.419 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 443.935 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 203.935 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 410.148 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 348-343-342 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 349-348-343 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 352-349-348 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 353-352-349 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 353-352-349 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 353-352-349 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 354-352-349 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 = 351.209 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 350.971 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 183.649 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: 355-350-349 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 356-355-350 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 359-356-355 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 359-356-355 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 360-359-356 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 360-359-356 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 = 355.256 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 410.889 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 412.154 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 172.154 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 415.711 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 175.711 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 364-357-356 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 365-364-357 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 368-365-364 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 368-365-364 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 370-369-368 ND2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 370-369-368 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 = 358.046 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 417.396 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 377.19 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 137.19 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: 372-366-365 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 373-372-366 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 376-373-372 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 376-373-372 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 377-376-373 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 377-376-373 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 = 358.066 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 352.338 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 434.263 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 194.263 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 228.406 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 348.406 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 387-381-374 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 387-381-374 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 386-387-381 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 386-387-381 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 385-386-387 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 385-386-387 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 382-381-374 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 = 295.672 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 415.672 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 146.988 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 266.988 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 444.791 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 204.791 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 402.351 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 388-383-382 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 389-388-383 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 392-389-388 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 392-389-388 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 = 360.3 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 374.854 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 195.018 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 315.018 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 396-390-389 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 397-396-390 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 400-397-396 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 400-397-396 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 401-400-397 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 402-401-400 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 402-401-400 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 402-401-400 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 403-401-400 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 403-401-400 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 403-401-400 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 = 362.781 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 411.967 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 297.279 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 417.279 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 308.727 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: 404-398-397 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 405-404-398 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::getBestTorsions ### ### Message: 408-405-404 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 = 356.805 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 356.243 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: 409-406-405 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 410-409-406 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 413-410-409 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 413-410-409 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 414-413-410 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 414-413-410 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 416-415-414 NE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 416-415-414 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 = 365.309 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 341.797 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 279.436 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 399.436 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 294.475 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 414.475 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: 418-411-410 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 419-418-411 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 422-419-418 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 422-419-418 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 = 352.706 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 414.093 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 295.12 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 415.12 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 424-420-419 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 425-424-420 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: 430-429-428 CD1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 432-430-429 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 434-432-430 CZ has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 433-434-432 CE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 431-433-434 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 = 360.698 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 410.044 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 205.684 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 325.684 HD1- CD1- CG - CB distance = 1.09 angle = 2.0944 torsion = 359.877 HE1- CE1- CD1- CG distance = 1.09 angle = 2.0944 torsion = 180.115 HZ - CZ - CE1- CD1 distance = 1.09 angle = 2.0944 torsion = 539.965 HE2- CE2- CZ - CE1 distance = 1.09 angle = 2.0944 torsion = 539.908 HD2- CD2- CE2- CZ distance = 1.09 angle = 2.0944 torsion = 180.141 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 435-426-425 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 436-435-426 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 439-436-435 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 439-436-435 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 441-440-439 CD1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 443-441-440 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 445-443-441 CZ has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 444-445-443 CE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 442-444-445 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 = 365.755 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 393.941 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 319.093 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 439.093 HD1- CD1- CG - CB distance = 1.09 angle = 2.0944 torsion = 360.197 HE1- CE1- CD1- CG distance = 1.09 angle = 2.0944 torsion = 539.945 HZ - CZ - CE1- CD1 distance = 1.09 angle = 2.0944 torsion = 180.375 HE2- CE2- CZ - CE1 distance = 1.09 angle = 2.0944 torsion = 539.555 HD2- CD2- CE2- CZ distance = 1.09 angle = 2.0944 torsion = 180.196 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 446-437-436 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 447-446-437 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 450-447-446 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 450-447-446 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 = 363.975 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 380.7 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 195.803 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 315.803 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 452-448-447 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 453-452-448 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 456-453-452 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 456-453-452 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 458-457-456 CD1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 460-458-457 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 462-460-458 CZ has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 461-462-460 CE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 459-461-462 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 = 354.199 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 174.066 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 423.932 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 183.932 HD1- CD1- CG - CB distance = 1.09 angle = 2.0944 torsion = 361.23 HE1- CE1- CD1- CG distance = 1.09 angle = 2.0944 torsion = 180.266 HZ - CZ - CE1- CD1 distance = 1.09 angle = 2.0944 torsion = 180.29 HE2- CE2- CZ - CE1 distance = 1.09 angle = 2.0944 torsion = 539.734 HD2- CD2- CE2- CZ distance = 1.09 angle = 2.0944 torsion = 539.681 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 463-454-453 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 464-463-454 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 467-464-463 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 467-464-463 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 468-467-464 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 468-467-464 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 469-468-467 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 469-468-467 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 470-469-468 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 470-469-468 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 471-470-469 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 471-470-469 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 471-470-469 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 = 353.505 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 410.372 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 304.944 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 424.944 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 207.867 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 327.867 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 393.654 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 153.654 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 398.629 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 158.629 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: 472-465-464 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 473-472-465 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 476-473-472 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 476-473-472 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 477-476-473 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 477-476-473 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 = 361.001 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 374.968 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 412.394 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 172.394 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 275.619 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 395.619 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 481-474-473 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 482-481-474 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 485-482-481 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 485-482-481 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 486-485-482 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 487-486-485 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 487-486-485 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 487-486-485 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 488-486-485 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 488-486-485 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 488-486-485 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 = 357.955 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 353.587 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 428.166 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 188.166 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 420.551 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: 489-483-482 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 490-489-483 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 493-490-489 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 493-490-489 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 494-493-490 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 494-493-490 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 = 356.462 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 348.718 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 185.888 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 305.888 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 295.327 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 415.327 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 498-491-490 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 499-498-491 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 499-498-491 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 = 358.729 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 183.673 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 303.673 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 502-500-499 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 503-502-500 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 506-503-502 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 506-503-502 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 508-507-506 CD1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 512-508-507 NE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 513-510-512 CZ2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 515-513-510 CH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 514-515-513 CZ3 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 511-514-515 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 = 360.444 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 415.129 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 408.411 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 168.411 HD1- CD1- CG - CB distance = 1.09 angle = 2.0944 torsion = 360.952 HE1- NE1- CD1- CG distance = 1.01 angle = 2.19039 torsion = 180.258 HZ2- CZ2- CE2- NE1 distance = 1.09 angle = 2.0944 torsion = 359.904 HH2- CH2- CZ2- CE2 distance = 1.09 angle = 2.0944 torsion = 180.207 HZ3- CZ3- CH2- CZ2 distance = 1.09 angle = 2.0944 torsion = 539.678 HE3- CE3- CZ3- CH2 distance = 1.09 angle = 2.0944 torsion = 180.383 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 516-504-503 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 517-516-504 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 520-517-516 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 520-517-516 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 521-520-517 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 521-520-517 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 = 359.014 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 354.992 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 383.559 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 143.559 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 268.471 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 388.471 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 531-525-518 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 531-525-518 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 530-531-525 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 530-531-525 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 529-530-531 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 529-530-531 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 526-525-518 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 = 305.082 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 425.082 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 454.543 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 214.543 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 153.297 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 273.297 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 434.047 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 532-527-526 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 533-532-527 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 536-533-532 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 536-533-532 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 = 366.539 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 388.406 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 403.982 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 163.982 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 540-534-533 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 541-540-534 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 544-541-540 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 544-541-540 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 = 356.926 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 419.203 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 401.662 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 161.662 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 548-542-541 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 549-548-542 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 552-549-548 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 552-549-548 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 = 352.438 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 384.64 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 301.491 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 421.491 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 562-556-550 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 562-556-550 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 561-562-556 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 561-562-556 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 560-561-562 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 560-561-562 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 557-556-550 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 = 314.053 HD3- CD - N - C distance = 1.09 angle = 1.91114 torsion = 434.053 HG2- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 448.13 HG3- CG - CD - N distance = 1.09 angle = 1.91114 torsion = 208.13 HB2- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 158.407 HB3- CB - CG - CD distance = 1.09 angle = 1.91114 torsion = 278.407 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 428.649 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 563-558-557 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 564-563-558 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 567-564-563 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 569-567-564 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 569-567-564 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 569-567-564 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 568-567-564 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 568-567-564 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 570-568-567 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 570-568-567 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 570-568-567 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 = 358.173 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 421.78 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 408.163 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 = 292.52 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 412.52 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: 571-565-564 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 572-571-565 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: 575-572-571 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 576-575-572 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 576-575-572 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 = 361.932 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 412.854 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 422.587 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 182.587 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 432.19 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 192.19 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 580-573-572 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 581-580-573 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 584-581-580 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 584-581-580 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 585-584-581 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 585-584-581 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 = 353.532 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 418.923 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 416.417 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 176.417 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 421.583 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 181.583 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 589-582-581 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 590-589-582 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 593-590-589 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 593-590-589 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 596-594-593 ND1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 597-596-594 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 595-598-597 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 = 360.382 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 406.26 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 321.703 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 441.703 HD1- ND1- CG - CB distance = 1.01 angle = 2.19911 torsion = 360.141 HE1- CE1- ND1- CG distance = 1.09 angle = 2.0944 torsion = 539.742 HD2- CD2- NE2- CE1 distance = 1.09 angle = 2.0944 torsion = 539.866 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 599-591-590 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 600-599-591 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 603-600-599 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 603-600-599 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 604-603-600 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 604-603-600 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 605-604-603 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 605-604-603 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 606-605-604 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 606-605-604 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 607-606-605 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 607-606-605 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 607-606-605 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 = 356.136 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 425.786 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 410.807 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 170.807 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 299.515 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 419.515 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 302.779 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 422.779 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 290.696 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 410.696 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: 608-601-600 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 609-608-601 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 612-609-608 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 612-609-608 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 613-612-609 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 613-612-609 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 614-613-612 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 614-613-612 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 615-614-613 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 615-614-613 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 616-615-614 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 616-615-614 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 616-615-614 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 = 364.021 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 413.616 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 293.727 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 413.727 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 299.613 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 419.613 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 279.306 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 399.306 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 316.6 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 436.6 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: 617-610-609 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 618-617-610 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 621-618-617 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 621-618-617 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 624-622-621 ND1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 625-624-622 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 623-626-625 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 = 367.551 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 386.365 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 418.569 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 178.569 HD1- ND1- CG - CB distance = 1.01 angle = 2.19911 torsion = 359.913 HE1- CE1- ND1- CG distance = 1.09 angle = 2.0944 torsion = 539.913 HD2- CD2- NE2- CE1 distance = 1.09 angle = 2.0944 torsion = 180.225 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 627-619-618 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 628-627-619 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 631-628-627 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 631-628-627 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 632-631-628 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 = 354.706 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 328.519 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 309.979 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 429.979 HG - OG - CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 633-629-628 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 634-633-629 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 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 = 370.157 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 411.5 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 193.392 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 313.392 HG - OG - CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 639-635-634 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 640-639-635 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 640-639-635 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 = 367.102 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 388.896 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 148.896 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 643-641-640 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 644-643-641 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 647-644-643 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 647-644-643 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 = 363.857 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 422.361 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 294.332 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 414.332 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 649-645-644 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 650-649-645 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 653-650-649 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 653-650-649 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 653-650-649 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 = 364.324 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 412.373 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: 654-651-650 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 655-654-651 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 658-655-654 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 658-655-654 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 660-659-658 CD1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 662-660-659 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 664-662-660 CZ has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 663-664-662 CE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 661-663-664 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 = 357.135 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 418.647 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 293.006 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 413.006 HD1- CD1- CG - CB distance = 1.09 angle = 2.0944 torsion = 360.704 HE1- CE1- CD1- CG distance = 1.09 angle = 2.0944 torsion = 180.16 HZ - CZ - CE1- CD1 distance = 1.09 angle = 2.0944 torsion = 180.091 HE2- CE2- CZ - CE1 distance = 1.09 angle = 2.0944 torsion = 539.876 HD2- CD2- CE2- CZ distance = 1.09 angle = 2.0944 torsion = 539.907 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 665-656-655 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 666-665-656 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 669-666-665 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 669-666-665 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 670-669-666 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 671-670-669 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 671-670-669 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 671-670-669 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 672-670-669 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 672-670-669 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 672-670-669 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 = 356.258 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 423.97 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 391.313 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 151.313 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 275.502 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: 673-667-666 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 674-673-667 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 677-674-673 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 677-674-673 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 678-677-674 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 = 361.105 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 406.427 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 198.313 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 318.313 HG - OG - CB - CA distance = 0.96 angle = 1.91061 torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 679-675-674 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 680-679-675 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 683-680-679 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 684-683-680 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 684-683-680 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 684-683-680 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 685-683-680 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 685-683-680 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 685-683-680 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 = 359.169 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 413.469 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 429.857 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: 686-681-680 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 687-686-681 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 690-687-686 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 690-687-686 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 691-690-687 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 691-690-687 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 692-691-690 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 692-691-690 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 693-692-691 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 693-692-691 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 694-693-692 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 694-693-692 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 694-693-692 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 = 363.91 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 378.006 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 414.616 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 174.616 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 418.023 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 178.023 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 298.517 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 418.517 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 180.919 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 300.919 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: 695-688-687 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 696-695-688 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 699-696-695 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 699-696-695 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 700-699-696 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 700-699-696 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 701-700-699 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 701-700-699 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 702-701-700 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 702-701-700 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 703-702-701 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 703-702-701 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 703-702-701 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 = 360.329 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 373.655 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 184.125 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 304.125 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 95.9629 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 335.963 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 433.419 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 193.419 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 307.768 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 427.768 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: 704-697-696 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 705-704-697 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 708-705-704 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 708-705-704 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 709-708-705 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 709-708-705 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 711-710-709 NE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 711-710-709 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 = 357.887 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 419.367 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 384.206 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 144.206 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 424.52 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 184.52 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: 713-706-705 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 714-713-706 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 717-714-713 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 717-714-713 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 719-718-717 CD1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 721-719-718 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 723-721-719 CZ has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 722-723-721 CE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 720-722-723 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 = 358.89 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 425.965 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 298.19 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 418.19 HD1- CD1- CG - CB distance = 1.09 angle = 2.0944 torsion = 359.38 HE1- CE1- CD1- CG distance = 1.09 angle = 2.0944 torsion = 539.731 HZ - CZ - CE1- CD1 distance = 1.09 angle = 2.0944 torsion = 539.805 HE2- CE2- CZ - CE1 distance = 1.09 angle = 2.0944 torsion = 180.055 HD2- CD2- CE2- CZ distance = 1.09 angle = 2.0944 torsion = 180.553 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 724-715-714 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 725-724-715 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 728-725-724 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 728-725-724 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 729-728-725 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 729-728-725 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 = 365.874 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 407.007 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 413.773 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 173.773 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 314.64 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 434.64 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 733-726-725 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 734-733-726 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 737-734-733 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 737-734-733 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 738-737-734 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 738-737-734 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 = 354.621 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 384.584 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 140.282 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 260.282 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 302.685 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 422.685 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 742-735-734 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 743-742-735 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: 747-746-743 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 748-747-746 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 748-747-746 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 748-747-746 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 749-747-746 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 749-747-746 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 749-747-746 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 = 352.835 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 415.272 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 399.834 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 159.834 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 422.225 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: 750-744-743 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 751-750-744 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 754-751-750 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 755-754-751 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 755-754-751 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 755-754-751 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 756-754-751 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 = 352.577 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 402.398 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 375.15 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: 757-752-751 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 758-757-752 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 761-758-757 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 761-758-757 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 762-761-758 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 763-762-761 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 763-762-761 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 763-762-761 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 764-762-761 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 764-762-761 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 764-762-761 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 = 359.18 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 414.061 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 390.465 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 150.465 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 410.671 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: 765-759-758 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 766-765-759 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 766-765-759 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 = 349.653 HA2- CA - N - C distance = 1.09 angle = 1.91114 torsion = 422.299 HA3- CA - N - C distance = 1.09 angle = 1.91114 torsion = 182.299 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 769-767-766 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 770-769-767 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 773-770-769 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 773-770-769 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 774-773-770 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 774-773-770 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 = 356.979 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 425.562 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 413.309 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 173.309 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 289.724 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 409.724 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 778-771-770 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 779-778-771 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 782-779-778 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 782-779-778 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 784-783-782 CD1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 786-784-783 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 788-786-784 CZ has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 787-788-786 CE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 785-787-788 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 = 359.752 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 422.053 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 289.861 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 409.861 HD1- CD1- CG - CB distance = 1.09 angle = 2.0944 torsion = 360.528 HE1- CE1- CD1- CG distance = 1.09 angle = 2.0944 torsion = 180.132 HZ - CZ - CE1- CD1 distance = 1.09 angle = 2.0944 torsion = 180.074 HE2- CE2- CZ - CE1 distance = 1.09 angle = 2.0944 torsion = 539.988 HD2- CD2- CE2- CZ distance = 1.09 angle = 2.0944 torsion = 539.742 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 789-780-779 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 790-789-780 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 793-790-789 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 793-790-789 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 794-793-790 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 795-794-793 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 795-794-793 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 795-794-793 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 796-794-793 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 796-794-793 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 796-794-793 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 = 361.165 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 413.595 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 412.436 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 172.436 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 416.633 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: 797-791-790 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 798-797-791 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 801-798-797 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 801-798-797 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 802-801-798 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 802-801-798 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 803-802-801 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 803-802-801 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 804-803-802 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 804-803-802 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 805-804-803 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 805-804-803 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 805-804-803 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 = 355.521 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 407.75 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 117.36 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 357.36 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 95.1205 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 335.121 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 250.08 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 370.08 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 254.989 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 374.989 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: 806-799-798 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 807-806-799 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 810-807-806 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 810-807-806 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 811-810-807 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 812-811-810 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 812-811-810 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 812-811-810 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 813-811-810 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 813-811-810 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 813-811-810 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 = 359.237 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 424.493 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 409.767 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 169.767 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 432.074 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: 814-808-807 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 815-814-808 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 818-815-814 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 818-815-814 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 = 362.411 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 406.995 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 85.4091 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 325.409 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 822-816-815 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 823-822-816 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 826-823-822 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 826-823-822 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 827-826-823 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 827-826-823 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 828-827-826 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 828-827-826 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 829-828-827 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 831-830-829 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 831-830-829 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 832-830-829 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 832-830-829 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 = 355.218 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 409.786 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 418.621 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 178.621 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 313.772 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 433.772 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 382.892 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 142.892 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 452.575 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: 833-824-823 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 834-833-824 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 837-834-833 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 837-834-833 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 838-837-834 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 838-837-834 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 = 354.734 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 421.194 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 130.62 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 370.62 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 386.03 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 146.03 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 842-835-834 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 843-842-835 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 846-843-842 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 846-843-842 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 847-846-843 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 847-846-843 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 848-847-846 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 848-847-846 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 849-848-847 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 851-850-849 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 851-850-849 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 852-850-849 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 852-850-849 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 = 361.641 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 414.955 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 295.635 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 415.635 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 290.562 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 410.562 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 314.982 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 434.982 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 430.12 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: 853-844-843 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 854-853-844 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 857-854-853 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 857-854-853 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 857-854-853 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 = 358.659 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 414.366 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: 858-855-854 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 859-858-855 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 862-859-858 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 862-859-858 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 863-862-859 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 863-862-859 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 864-863-862 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 864-863-862 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 865-864-863 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 865-864-863 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 866-865-864 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 866-865-864 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 866-865-864 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 = 352.112 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 417.796 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 291.232 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 411.232 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 298.721 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 418.721 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 224.045 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 344.045 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 320.638 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 440.638 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: 867-860-859 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 868-867-860 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: 873-872-871 ND2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 873-872-871 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 = 358.802 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 424.834 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 406.896 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 166.896 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: 875-869-868 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 876-875-869 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 879-876-875 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 879-876-875 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 880-879-876 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 880-879-876 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 881-880-879 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 881-880-879 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 882-881-880 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 882-881-880 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 883-882-881 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 883-882-881 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 883-882-881 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 = 363.08 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 407.852 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 314.459 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 434.459 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 315.414 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 435.414 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 404.7 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 164.7 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 396.002 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 156.002 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: 884-877-876 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 885-884-877 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 888-885-884 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 890-888-885 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 890-888-885 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 890-888-885 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 889-888-885 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 889-888-885 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 891-889-888 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 891-889-888 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 891-889-888 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 = 355.614 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 416.754 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 422.955 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 = 416.879 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 176.879 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: 892-886-885 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 893-892-886 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 896-893-892 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 896-893-892 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 896-893-892 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 = 356.454 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 428.122 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: 897-894-893 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 898-897-894 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 901-898-897 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 901-898-897 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 902-901-898 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 902-901-898 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 903-902-901 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 903-902-901 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 904-903-902 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 904-903-902 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 905-904-903 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 905-904-903 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 905-904-903 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 = 361.719 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 410.892 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 297.621 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 417.621 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 207.187 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 327.187 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 301.936 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 421.936 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 444.736 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 204.736 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: 906-899-898 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 907-906-899 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 910-907-906 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 910-907-906 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 911-910-907 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 911-910-907 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 = 358.344 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 412.759 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 308.331 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 428.331 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 313.325 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 433.325 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 915-908-907 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 916-915-908 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 919-916-915 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 920-919-916 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 920-919-916 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 920-919-916 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 921-919-916 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 = 356.797 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 413.578 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 420.04 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: 922-917-916 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 923-922-917 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 926-923-922 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 926-923-922 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 928-927-926 ND2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 928-927-926 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 = 358.974 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 417.452 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 310.706 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 430.706 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: 930-924-923 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 931-930-924 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 934-931-930 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 934-931-930 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 936-935-934 ND2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 936-935-934 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 = 357.64 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 419.323 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 417.717 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 177.717 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: 938-932-931 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 939-938-932 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 942-939-938 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 942-939-938 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 943-942-939 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 943-942-939 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 944-943-942 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 944-943-942 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 945-944-943 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 945-944-943 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 946-945-944 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 946-945-944 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 946-945-944 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 = 358.71 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 423.637 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 430.338 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 190.338 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 323.73 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 443.73 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 208.282 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 328.282 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 181.483 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 301.483 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: 947-940-939 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 948-947-940 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 951-948-947 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 951-948-947 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 952-951-948 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 952-951-948 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 953-952-951 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 953-952-951 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 954-953-952 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 954-953-952 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 955-954-953 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 955-954-953 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 955-954-953 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 = 357.671 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 411.67 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 291.185 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 411.185 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 315.883 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 435.883 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 303.649 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 423.649 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 303.377 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 423.377 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: 956-949-948 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 957-956-949 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 960-957-956 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 960-957-956 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 961-960-957 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 961-960-957 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 962-961-960 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 962-961-960 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 963-962-961 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 963-962-961 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 964-963-962 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 964-963-962 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 964-963-962 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 = 357.782 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 417.978 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 408.113 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 168.113 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 300.365 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 420.365 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 296.224 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 416.224 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 308.724 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 428.724 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: 965-958-957 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 966-965-958 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 969-966-965 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 969-966-965 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 970-969-966 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 970-969-966 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 = 355.037 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 423.201 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 310.027 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 430.027 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 317.637 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 437.637 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 974-967-966 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 975-974-967 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 978-975-974 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 978-975-974 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 980-979-978 CD1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 982-980-979 CE1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 984-982-980 CZ has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 983-984-982 CE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 981-983-984 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 = 360.832 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 418.136 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 299.404 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 419.404 HD1- CD1- CG - CB distance = 1.09 angle = 2.0944 torsion = 359.238 HE1- CE1- CD1- CG distance = 1.09 angle = 2.0944 torsion = 539.533 HZ - CZ - CE1- CD1 distance = 1.09 angle = 2.0944 torsion = 180.21 HE2- CE2- CZ - CE1 distance = 1.09 angle = 2.0944 torsion = 539.757 HD2- CD2- CE2- CZ distance = 1.09 angle = 2.0944 torsion = 180.532 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 985-976-975 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 986-985-976 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 989-986-985 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 989-986-985 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 990-989-986 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 990-989-986 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 = 357.482 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 417.693 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 412.314 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 172.314 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 290.968 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 410.968 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 994-987-986 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 995-994-987 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 998-995-994 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 998-995-994 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 999-998-995 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 999-998-995 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 = 360.969 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 418.204 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 112.88 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 352.88 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 321.725 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 441.725 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1003-996-995 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1004-1003-996 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1007-1004-1003 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1008-1007-1004 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1008-1007-1004 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1008-1007-1004 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1009-1007-1004 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 = 359.184 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 420.465 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 406.683 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: 1010-1005-1004 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1011-1010-1005 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1014-1011-1010 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1014-1011-1010 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1014-1011-1010 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 = 360.517 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 412.866 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: 1015-1012-1011 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1016-1015-1012 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1019-1016-1015 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1019-1016-1015 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1020-1019-1016 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1020-1019-1016 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1021-1020-1019 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1021-1020-1019 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1022-1021-1020 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1022-1021-1020 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1023-1022-1021 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1023-1022-1021 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1023-1022-1021 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 = 357.179 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 421.793 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 91.2875 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 331.287 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 278.086 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 398.086 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 265.766 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 385.766 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 287.349 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 407.349 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: 1024-1017-1016 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1025-1024-1017 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1028-1025-1024 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1028-1025-1024 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1029-1028-1025 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1029-1028-1025 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1030-1029-1028 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1030-1029-1028 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1031-1030-1029 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1031-1030-1029 CE has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1032-1031-1030 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1032-1031-1030 NZ has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1032-1031-1030 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 = 356.002 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 416.49 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 419.217 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 179.217 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 288.97 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 408.97 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 322.968 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 442.968 HE2- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 273.611 HE3- CE - CD - CG distance = 1.09 angle = 1.91114 torsion = 393.611 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: 1033-1026-1025 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1034-1033-1026 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1037-1034-1033 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1038-1037-1034 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1038-1037-1034 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1038-1037-1034 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1039-1037-1034 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1039-1037-1034 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1039-1037-1034 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 = 358.977 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 415.518 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 420.789 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: 1040-1035-1034 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1041-1040-1035 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1044-1041-1040 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1044-1041-1040 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1045-1044-1041 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1045-1044-1041 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1046-1045-1044 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1046-1045-1044 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1047-1046-1045 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1049-1048-1047 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1049-1048-1047 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1050-1048-1047 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1050-1048-1047 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 = 358.123 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 420.828 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 409.714 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 169.714 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 315.452 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 435.452 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 413.816 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 173.816 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 441.319 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: 1051-1042-1041 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1052-1051-1042 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1055-1052-1051 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1055-1052-1051 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1056-1055-1052 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1056-1055-1052 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1057-1056-1055 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1057-1056-1055 CD has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1058-1057-1056 NE has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1060-1059-1058 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1060-1059-1058 NH1 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1061-1059-1058 NH2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1061-1059-1058 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 = 359.987 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 416.977 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 193.85 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 313.85 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 209.548 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 329.548 HD2- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 319.373 HD3- CD - CG - CB distance = 1.09 angle = 1.91114 torsion = 439.373 HE - NE - CD - CG distance = 1.01 angle = 2.06822 torsion = 342.841 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: 1062-1053-1052 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1063-1062-1053 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1066-1063-1062 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1066-1063-1062 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1066-1063-1062 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 = 356.119 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 414.953 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: 1067-1064-1063 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1068-1067-1064 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1071-1068-1067 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1073-1071-1068 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1073-1071-1068 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1073-1071-1068 CG2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1072-1071-1068 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1072-1071-1068 CG1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1074-1072-1071 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1074-1072-1071 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1074-1072-1071 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 = 356.179 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 409.018 HB - CB - CA - N distance = 1.09 angle = 1.91114 torsion = 418.677 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 = 423.774 HG13- CG1- CB - CA distance = 1.09 angle = 1.91114 torsion = 183.774 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: 1075-1069-1068 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1076-1075-1069 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1079-1076-1075 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1079-1076-1075 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1080-1079-1076 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1080-1079-1076 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 = 356.794 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 422.635 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 401.959 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 161.959 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 284.59 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 404.59 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1084-1077-1076 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1085-1084-1077 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1088-1085-1084 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1088-1085-1084 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1089-1088-1085 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1089-1088-1085 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1091-1090-1089 NE2 has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1091-1090-1089 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 = 359.538 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 421.482 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 417.65 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 177.65 HG2- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 311.733 HG3- CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 431.733 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: 1093-1086-1085 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1094-1093-1086 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1097-1094-1093 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1097-1094-1093 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1098-1097-1094 CG has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1099-1098-1097 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1099-1098-1097 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1099-1098-1097 CD1 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1100-1098-1097 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1100-1098-1097 CD2 has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1100-1098-1097 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 = 357.684 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 396.094 HB2- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 411.63 HB3- CB - CA - N distance = 1.09 angle = 1.91114 torsion = 171.63 HG - CG - CB - CA distance = 1.09 angle = 1.91114 torsion = 411.102 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: 1101-1095-1094 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1102-1101-1095 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1105-1102-1101 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1105-1102-1101 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1105-1102-1101 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 = 357.173 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 408.725 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: ALA:140 ### ### ### ### ### ### ### ### ### 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 HB1 XXX A 1A 0.303 3.940 2.131 ATOM 7 HB2 XXX A 1A -0.791 4.996 1.206 ATOM 8 HB3 XXX A 1A -1.069 3.238 1.241 ATOM 9 C XXX A 1A 1.590 4.989 -0.000 ATOM 10 O XXX A 1A 2.795 4.748 -0.000 ATOM 11 OXT XXX A 1A 1.216 6.160 -0.000 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: protonate::buildMissingHeavyAtoms ### ### Message: Submolecule: ALA:140 Contains 5 heavy atoms, it should have 6 Using N as reference Using CA as reference Using CB as reference Need to add OXT ATOM 1 OXT XXX A 1A -32.141 0.511 42.385 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignAngles ### ### Message: Molecule # 1 2493 angles were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: 4116 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: 1106-1103-1102 N has 3 bonds, default torsion = 180 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1107-1106-1103 CA has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1110-1107-1106 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1110-1107-1106 CB has 4 bonds, default torsion = 120 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: proProtonate::getBestTorsions ### ### Message: 1110-1107-1106 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 = 357.866 HA - CA - N - C distance = 1.09 angle = 1.91114 torsion = 424.824 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: connections::assignAngles ### ### Message: Molecule # 1 11 angles were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: 17 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: 1AMP_OH_fixed Number of polar Hs = 10 Polar Torsions: 1247: HG 1246 134 135 1247 131 134 135 1247 1245 134 135 1247 1254: HG1 137 140 142 1254 1250 140 142 1254 141 140 142 1254 1350: HG1 242 245 247 1350 246 245 247 1350 1346 245 247 1350 1450: HG1 349 352 354 1450 1446 352 354 1450 353 352 354 1450 1687: HG 1686 631 632 1687 628 631 632 1687 1685 631 632 1687 1692: HG 634 637 638 1692 1691 637 638 1692 1690 637 638 1692 1729: HG 674 677 678 1729 1728 677 678 1729 1727 677 678 1729 1811: HG1 755 754 756 1811 1807 754 756 1811 751 754 756 1811 1990: HG1 1986 919 921 1990 916 919 921 1990 920 919 921 1990 2075: HG1 1008 1007 1009 2075 2071 1007 1009 2075 1004 1007 1009 2075 Number of Acceptors: H:1247 : 3 H:1254 : 2 H:1350 : 1 H:1450 : 3 H:1687 : 1 H:1692 : 1 H:1729 : 2 H:1811 : 0 H:1990 : 1 H:2075 : 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: protonate::runMol ### ### Message: ZN ### ### ### ### ### ### ### ### ### MTK++ Warning ### ### Function: ligProtonate::addHydrogens ### ### Message: Adding Hydrogens without libraries Add Hydrogens to polar atoms Add Hydrogens to Ring systems Add Hydrogens to terminal atoms Add Hydrogens to the remaining atoms ### ### ### ### ### ### ### ### ### 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: 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 = /1AMP_OH/CLR/CM1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1AMP_OH/1/CYM-57 ### ### ### ### ### ### ### ### ### 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 = /1AMP_OH/CLR/CM2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1AMP_OH/1/CYM-60 ### ### ### ### ### ### ### ### ### 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 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 = /1AMP_OH/CLR/HD1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1AMP_OH/1/HID-77 ### ### ### ### ### ### ### ### ### 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 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 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 = /1AMP_OH/CLR/CM3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1AMP_OH/1/CYM-84 ### ### ### ### ### ### ### ### ### 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 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 CD2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CG ND1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CD2 NE2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CD2 HD2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: ND1 CE1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: ND1 HD1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CE1 NE2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: MCPB::addToResidue ### ### Message: Bond already exists: CE1 HE1 ### ### ### ### ### ### ### ### ### 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 = /1AMP_OH/CLR/ZN1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: selection::parse ### ### Message: selection string = /1AMP_OH/2/.ZN-141/ZN.. ### ### ### ### ### ### ### ### ### MTK++ Error ### ### Function: selection::parse ### ### Message: /col/mol/smol/atom selection error (6) ... exiting ### ### ### ### ### ### ### ### ### MTK++ Error ### ### Function: MCPB::addToResidue ### ### Message: Error in selection parsing ### ### ### ###