Running PDBSTAT from Linux Ayuda is on: /farm/software/PdbStat/PdbStat-5.7 (C) (C) Pdbstat -- A program to evaluate some statistics of macromolecules, (C) given the cartesian coordinates. (C) (C) (c) Copyright 1992-2012 Roberto Tejero and Gaetano T. Montelione (C) Center for Advanced Technology and Medicine (CABM) (C) Rutgers University (C) ** VERSION: 5.7-exp dom mar 10 23:17:04 UTC 2013 ** ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ===============> W E L C O M E to PDBStat <================ PDBStat has become a tool able (between other things) of: a) read and interconvert between DISMAN, DYANA, PDB, DISCOVER, IMPACT b) elaborate some info about the molecule as MW, Radius of gyration, .. c) investigate the setereochemical quality of a protein by evaluating phi, psi, chi1, impropers and chirality The sequence of acts should be: 1.- read a file (coords, constr) 2.- read a sequence file (can be free format) 3.- Follow menu (calculating, writing ...) NOTE: Be aware that if you read in a constraint file you *ALWAYS* need to read a sequence file also HAVE FUN AND ENJOY !! **** For more info type `help' or `menu' **** --> ... Reading/Loading Distances file ... 125 distance records read --> ... Reading/Loading Dihedral Library .. 1119 library records read PdbStat> [rea]d [hel]p [his]tory [men]u [phi] [qui]t... PdbStat> leyendo PDB > locate_file(): file `temp_bcm_111.pdb' opened for reading > ReadCoordsPdb(): >> HEADER BIOSYNTHETIC PROTEIN 21-APR-08 3CWI > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF THIAMINE BIOSYNTHESIS PROTEIN (THIS) > ReadCoordsPdb(): >> TITLE 2 FROM GEOBACTER METALLIREDUCENS. NORTHEAST STRUCTURAL > ReadCoordsPdb(): >> TITLE 3 GENOMICS CONSORTIUM TARGET GMR137 > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 513 ATOM records read from file > ReadCoordsPdb(): --> 513 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 513 (322 C, 0 H, 109 O, 80 N, 2 S, 0 Q, 0 Metals) > INFO_mol: # residues: 69 (Avg. mol. weight: 98.5) > INFO_mol: # -- M.W. : 6796.1 g/mol. (6.80 kD) Estimated RoG : 10.99 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 69 > INFO_mol: Radius of Gyration : 11.8390 angstroms > INFO_mol: Center of Masses: x_cm(37.484), y_cm(19.462), z_cm(35.225) > INFO_res: MNLTVNGKPS TVDGAESLNV TELLSALKVA QAEYVTVELN GEVLEREAFD > INFO_res: ATTVKDGDAV EFLYFMGGG > INFO_res: > INFO_res: MET ASN LEU THR VAL ASN GLY LYS PRO SER THR VAL > INFO_res: ASP GLY ALA GLU SER LEU ASN VAL THR GLU LEU LEU > INFO_res: SER ALA LEU LYS VAL ALA GLN ALA GLU TYR VAL THR > INFO_res: VAL GLU LEU ASN GLY GLU VAL LEU GLU ARG GLU ALA > INFO_res: PHE ASP ALA THR THR VAL LYS ASP GLY ASP ALA VAL > INFO_res: GLU PHE LEU TYR PHE MET GLY GLY GLY > INFO_res: > INFO_res: 7 ALA 1 ARG 4 ASN 4 ASP 1 GLN 8 GLU > INFO_res: 7 GLY 8 LEU 3 LYS 2 MET 3 PHE 1 PRO > INFO_res: 3 SER 6 THR 2 TYR 9 VAL > INFO_res: DISULFIDE: ** NO INFO FOR DISULFIDES IN FILE > ===================================================================== > ReadCoordsPdb(): *** monomer, 1 [1] chains *** PdbStat> PdbStat> ** Model with _NO_ hydrogens, nothing to fix PdbStat> > WRITER: Output file name ?:_ > WRITER: Coords, constraints, aco or sequence file? :_ > WRITER: ... backbone, heavy, full set? (back/heavy/all/select): > COORD_writer: Format (pdb/congen/RasMol) ? : > COORD_writer: * ---- Wrong typing BUDDY !! ----- * > COORD_writer: * Option NOT recognized, type again please * > COORD_writer: Format (pdb/congen/RasMol) ? : PdbStat> PdbStat> ** Model with _NO_ hydrogens, nothing to fix PdbStat> > WRITER: Output file name ?:_ > WRITER: Coords, constraints, aco or sequence file? :_ > WRITER: ... backbone, heavy, full set? (back/heavy/all/select): > COORD_writer: Format (pdb/congen/RasMol) ? : > COORD_writer: * ---- Wrong typing BUDDY !! ----- * > COORD_writer: * Option NOT recognized, type again please * > COORD_writer: Format (pdb/congen/RasMol) ? : PdbStat> PdbStat> *END* of program detected, BYE! ...