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 19-DEC-05 2FFM > ReadCoordsPdb(): >> TITLE X-RAY CRYSTAL STRUCTURE OF PROTEIN SAV1430 FROM > ReadCoordsPdb(): >> TITLE 2 STAPHYLOCOCCUS AUREUS. NORTHEAST STRUCTURAL GENOMICS > ReadCoordsPdb(): >> TITLE 3 CONSORTIUM TARGET ZR18. > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 658 ATOM records read from file > ReadCoordsPdb(): --> 658 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 658 (415 C, 0 H, 135 O, 104 N, 4 S, 0 Q, 0 Metals) > INFO_mol: # residues: 83 (Avg. mol. weight: 105.2) > INFO_mol: # -- M.W. : 8729.3 g/mol. (8.73 kD) Estimated RoG : 11.79 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 83 > INFO_mol: Radius of Gyration : 12.1305 angstroms > INFO_mol: Center of Masses: x_cm(37.112), y_cm(0.260), z_cm(13.574) > INFO_res: MKIISISETP NHNTMKITLS ESREGMTSDT YTKVDDSQPA FINDILKVEG > INFO_res: VKSIFHVMDF ISVDKENDAN WETVLPKVEA VFE > INFO_res: > INFO_res: MET LYS ILE ILE SER ILE SER GLU THR PRO ASN HIS > INFO_res: ASN THR MET LYS ILE THR LEU SER GLU SER ARG GLU > INFO_res: GLY MET THR SER ASP THR TYR THR LYS VAL ASP ASP > INFO_res: SER GLN PRO ALA PHE ILE ASN ASP ILE LEU LYS VAL > INFO_res: GLU GLY VAL LYS SER ILE PHE HIS VAL MET ASP PHE > INFO_res: ILE SER VAL ASP LYS GLU ASN ASP ALA ASN TRP GLU > INFO_res: THR VAL LEU PRO LYS VAL GLU ALA VAL PHE GLU > INFO_res: > INFO_res: 3 ALA 1 ARG 5 ASN 7 ASP 1 GLN 8 GLU > INFO_res: 2 GLY 2 HIS 8 ILE 3 LEU 7 LYS 4 MET > INFO_res: 4 PHE 3 PRO 8 SER 7 THR 1 TYR 1 TRP > INFO_res: 8 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! ...