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 31-MAR-08 3CPK > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF THE Q7W7N7_BORPA PROTEIN FROM > ReadCoordsPdb(): >> TITLE 2 BORDETELLA PARAPERTUSSIS. NORTHEAST STRUCTURAL GENOMICS > ReadCoordsPdb(): >> TITLE 3 CONSORTIUM TARGET BER31 > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 852 ATOM records read from file > ReadCoordsPdb(): --> 852 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 852 (541 C, 0 H, 157 O, 151 N, 3 S, 0 Q, 0 Metals) > INFO_mol: # residues: 118 (Avg. mol. weight: 95.1) > INFO_mol: # -- M.W. : 11220.9 g/mol. (11.22 kD) Estimated RoG : 13.48 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 118 > INFO_mol: Radius of Gyration : 13.1427 angstroms > INFO_mol: Center of Masses: x_cm(21.168), y_cm(10.412), z_cm(44.657) > INFO_res: PATALNTVTA YGDGYIEVNQ VRFSHAIAFA PEGPVASWPV QRPADITASL > INFO_res: LQQAAGLAAP EVLLVGTGRR QHLLGPEQVR PLLAMGVGVE AMDTQAAART > INFO_res: YNILMAEGRR VVVALLPD > INFO_res: > INFO_res: PRO ALA THR ALA LEU ASN THR VAL THR ALA TYR GLY > INFO_res: ASP GLY TYR ILE GLU VAL ASN GLN VAL ARG PHE SER > INFO_res: HIS ALA ILE ALA PHE ALA PRO GLU GLY PRO VAL ALA > INFO_res: SER TRP PRO VAL GLN ARG PRO ALA ASP ILE THR ALA > INFO_res: SER LEU LEU GLN GLN ALA ALA GLY LEU ALA ALA PRO > INFO_res: GLU VAL LEU LEU VAL GLY THR GLY ARG ARG GLN HIS > INFO_res: LEU LEU GLY PRO GLU GLN VAL ARG PRO LEU LEU ALA > INFO_res: MET GLY VAL GLY VAL GLU ALA MET ASP THR GLN ALA > INFO_res: ALA ALA ARG THR TYR ASN ILE LEU MET ALA GLU GLY > INFO_res: ARG ARG VAL VAL VAL ALA LEU LEU PRO ASP > INFO_res: > INFO_res: 20 ALA 8 ARG 3 ASN 4 ASP 7 GLN 6 GLU > INFO_res: 10 GLY 2 HIS 4 ILE 13 LEU 3 MET 2 PHE > INFO_res: 9 PRO 3 SER 7 THR 3 TYR 1 TRP 13 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! ...