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 23-JUN-04 1TTZ > ReadCoordsPdb(): >> TITLE X-RAY STRUCTURE OF NORTHEAST STRUCTURAL GENOMICS TARGET > ReadCoordsPdb(): >> TITLE 2 PROTEIN XCR50 FROM X. CAMPESTRIS > ReadCoordsPdb(): >> COMPND MOL_ID: 1; > ReadCoordsPdb(): >> COMPND 2 MOLECULE: CONSERVED HYPOTHETICAL PROTEIN; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 589 ATOM records read from file > ReadCoordsPdb(): --> 589 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 589 (373 C, 0 H, 109 O, 103 N, 2 S, 0 Q, 2 Metals) > INFO_mol: # residues: 75 (Avg. mol. weight: 104.7) > INFO_mol: # -- M.W. : 7849.8 g/mol. (7.85 kD) Estimated RoG : 11.35 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 75 > INFO_mol: Radius of Gyration : 11.7178 angstroms > INFO_mol: Center of Masses: x_cm(12.797), y_cm(34.104), z_cm(29.044) > INFO_res: ALTLYQRDDC HLCDQAVEAL AQARAGAFFS VFIDDDAALE SAYGLRVPVL > INFO_res: RDPGRELDWP FDAPRLRAWL DAAP > INFO_res: > INFO_res: ALA LEU THR LEU TYR GLN ARG ASP ASP CYS HIS LEU > INFO_res: CYS ASP GLN ALA VAL GLU ALA LEU ALA GLN ALA ARG > INFO_res: ALA GLY ALA PHE PHE SER VAL PHE ILE ASP ASP ASP > INFO_res: ALA ALA LEU GLU SER ALA TYR GLY LEU ARG VAL PRO > INFO_res: VAL LEU ARG ASP PRO MSE GLY ARG GLU LEU ASP TRP > INFO_res: PRO PHE ASP ALA PRO ARG LEU ARG ALA TRP LEU ASP > INFO_res: ALA ALA PRO > INFO_res: > INFO_res: 14 ALA 7 ARG 10 ASP 2 CYS 3 GLN 3 GLU > INFO_res: 3 GLY 1 HIS 1 ILE 10 LEU 4 PHE 5 PRO > INFO_res: 2 SER 1 THR 2 TYR 2 TRP 4 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! ...