PSFGEN from NAMD 2.5 for Linux-i686 reading topology file top_all27_prot_lipid.inp >>>>>> Combined CHARMM All-Hydrogen Topology File for <<<<<<<<< >>>>>>>>> CHARMM22 Proteins and CHARMM27 Lipids <<<<<<<<<< from >>>>>>>>CHARMM22 All-Hydrogen Topology File for Proteins <<<<<< >>>>>>>>>>>>>>>>>>>>> August 1999 <<<<<<<<<<<<<<<<<<<<<<<<<<<<< >>>>>>> Direct comments to Alexander D. MacKerell Jr. <<<<<<<<< >>>>>> 410-706-7442 or email: alex,mmiris.ab.umd.edu <<<<<<<<< and \\\\\\\ CHARMM27 All-Hydrogen Lipid Topology File /////// \\\\\\\\\\\\\\\\\\ Developmental ///////////////////////// Alexander D. MacKerell Jr. August 1999 All comments to ADM jr. email: alex,mmiris.ab.umd.edu telephone: 410-706-7442 Created by CHARMM version 27 1 reading topology file top_unbonded_zincs.inp zinc and such,... Created by CHARMM version 21 1 reading topology file top_PTR.inp Created by CHARMM version 21 1 reading topology file top_SO4.inp Created by CHARMM version 22 1 aliasing residue ZN to ZNR aliasing residue HIS to HSE aliasing residue DLE to LEU aliasing residue DVA to VAL aliasing residue ETA atom O to OG aliasing residue ILE atom CD1 to CD aliasing residue PTR to TYR building segment C reading residues from pdb file chainC.pdb extracted 144 residues from pdb file Info: generating structure... Info: skipping improper N-C-CA-HN at beginning of segment. Info: skipping conformation C-N-CA-C at beginning of segment. Info: skipping conformation C-CA-N-HN at beginning of segment. Info: skipping bond C-N at end of segment. Info: skipping improper C-CA-N-O at end of segment. Info: skipping conformation CA-C-N-CA at end of segment. Info: skipping conformation N-CA-C-O at end of segment. Info: skipping conformation N-CA-C-N at end of segment. Info: segment complete. reading coordinates from pdb file chainC.pdb for segment C Warning: failed to set coordinate for atom O TYR:1147 C building segment B disabling angle autogeneration disabling dihedral autogeneration setting patch for first residue to NONE setting patch for last residue to NONE reading residues from pdb file chainB.pdb extracted 9 residues from pdb file Info: generating structure... Info: skipping improper N-C-CA-HN at beginning of segment. Info: skipping conformation C-N-CA-C at beginning of segment. Info: skipping conformation C-CA-N-HN at beginning of segment. Info: skipping bond C-N at end of segment. Info: skipping improper C-CA-N-O at end of segment. Info: skipping conformation CA-C-N-CA at end of segment. Info: skipping conformation N-CA-C-O at end of segment. Info: skipping conformation N-CA-C-N at end of segment. Info: segment complete. reading coordinates from pdb file chainB.pdb for segment B Warning: failed to set coordinate for atom P PTR:7 B Warning: failed to set coordinate for atom O1P PTR:7 B Warning: failed to set coordinate for atom O2P PTR:7 B Warning: failed to set coordinate for atom O3P PTR:7 B Warning: failed to set coordinate for atom OXT ALA:12 B applying patch PT1 to 1 residues unknown patch type PT1 ERROR: failed to apply patch building segment A reading residues from pdb file chainA.pdb extracted 388 residues from pdb file Info: generating structure... Info: skipping improper N-C-CA-CD at beginning of segment. Info: skipping conformation C-N-CA-C at beginning of segment. Info: skipping conformation C-CA-N-CD at beginning of segment. Info: skipping bond C-N at end of segment. Info: skipping improper C-CA-N-O at end of segment. Info: skipping conformation CA-C-N-CA at end of segment. Info: skipping conformation N-CA-C-O at end of segment. Info: skipping conformation N-CA-C-N at end of segment. Info: segment complete. reading coordinates from pdb file chainA.pdb for segment A Warning: failed to set coordinate for atom O PHE:434 A Warning: failed to set coordinate for atom OXT PHE:434 A building segment ZN reading residues from pdb file ions.pdb extracted 7 residues from pdb file Info: generating structure... Info: segment complete. reading coordinates from pdb file ions.pdb for segment ZN Info: guessing coordinates for 4409 atoms (37 non-hydrogen) Warning: poorly guessed coordinates for 10 atoms (4 non-hydrogen): Warning: poorly guessed coordinate for atom HT1 SER:1004 C Warning: poorly guessed coordinate for atom HT2 SER:1004 C Warning: poorly guessed coordinate for atom HT3 SER:1004 C Warning: poorly guessed coordinate for atom OT1 TYR:1147 C Warning: poorly guessed coordinate for atom OT2 TYR:1147 C Warning: poorly guessed coordinate for atom HN SER:4 B Warning: poorly guessed coordinate for atom HN1 PRO:47 A Warning: poorly guessed coordinate for atom HN2 PRO:47 A Warning: poorly guessed coordinate for atom OT1 PHE:434 A Warning: poorly guessed coordinate for atom OT2 PHE:434 A Info: writing psf file protein.psf total of 8794 atoms total of 8901 bonds total of 15919 angles total of 23409 dihedrals total of 1426 impropers Info: psf file complete. Info: writing pdb file protein.pdb Info: Atoms with guessed coordinates will have occupancy of 0.0. Info: pdb file complete.