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 STRUCTURAL GENOMICS, UNKNOWN FUNCTION 02-AUG-07 2QTI > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF THE UPF0352 PROTEIN SO_2176 FROM SHEWANELLA > ReadCoordsPdb(): >> TITLE 2 ONEIDENSIS. NESG TARGET SOR77. > ReadCoordsPdb(): >> COMPND MOL_ID: 1; > ReadCoordsPdb(): >> COMPND 2 MOLECULE: UPF0352 PROTEIN SO_2176; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 498 ATOM records read from file > ReadCoordsPdb(): --> 498 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 498 (312 C, 0 H, 96 O, 87 N, 1 S, 0 Q, 2 Metals) > INFO_mol: # residues: 67 (Avg. mol. weight: 99.3) > INFO_mol: # -- M.W. : 6653.0 g/mol. (6.65 kD) Estimated RoG : 10.87 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 67 > INFO_mol: Radius of Gyration : 13.9823 angstroms > INFO_mol: Center of Masses: x_cm(38.378), y_cm(36.609), z_cm(31.893) > INFO_res: SNTQVESLIA EILVVLEKHK APTDLSLALG NCVTHLLERK VPSESRQAVA > INFO_res: EQFAKALAQS VKSNLE > INFO_res: > INFO_res: SER ASN THR GLN VAL GLU SER LEU ILE ALA GLU ILE > INFO_res: LEU VAL VAL LEU GLU LYS HIS LYS ALA PRO THR ASP > INFO_res: LEU SER LEU MSE ALA LEU GLY ASN CYS VAL THR HIS > INFO_res: LEU LEU GLU ARG LYS VAL PRO SER GLU SER ARG GLN > INFO_res: ALA VAL ALA GLU GLN PHE ALA LYS ALA LEU ALA GLN > INFO_res: SER VAL LYS SER ASN LEU GLU > INFO_res: > INFO_res: 8 ALA 2 ARG 3 ASN 1 ASP 1 CYS 4 GLN > INFO_res: 7 GLU 1 GLY 2 HIS 2 ILE 10 LEU 5 LYS > INFO_res: 1 PHE 2 PRO 7 SER 3 THR 7 VAL 1 MSE > 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! ...