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 07-FEB-07 2OTA > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF THE UPF0352 PROTEIN CPS_2611 FROM COLWELLIA > ReadCoordsPdb(): >> TITLE 2 PSYCHRERYTHRAEA. NESG TARGET CSR4. > ReadCoordsPdb(): >> COMPND MOL_ID: 1; > ReadCoordsPdb(): >> COMPND 2 MOLECULE: UPF0352 PROTEIN CPS_2611; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 960 ATOM records read from file > ReadCoordsPdb(): --> 960 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 960 (609 C, 0 H, 183 O, 162 N, 2 S, 0 Q, 4 Metals) > INFO_mol: # residues: 128 (Avg. mol. weight: 100.1) > INFO_mol: # -- M.W. : 12813.7 g/mol. (12.81 kD) Estimated RoG : 13.90 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 128 > INFO_mol: Radius of Gyration : 13.9371 angstroms > INFO_mol: Center of Masses: x_cm(24.152), y_cm(32.302), z_cm(14.397) > INFO_res: YSNERVEKII QDLLDVLVKE EVTPDLALCL GNAVTNIIAQ VPESKRVAVV > INFO_res: DNFTKALKQS VLEHHHNERV EKIIQDLLDV LVKEEVTPDL ALCLGNAVTN > INFO_res: IIAQVPESKR VAVVDNFTKA LKQSVL > INFO_res: > INFO_res: TYR SER ASN GLU ARG VAL GLU LYS ILE ILE GLN ASP > INFO_res: LEU LEU ASP VAL LEU VAL LYS GLU GLU VAL THR PRO > INFO_res: ASP LEU ALA LEU MSE CYS LEU GLY ASN ALA VAL THR > INFO_res: ASN ILE ILE ALA GLN VAL PRO GLU SER LYS ARG VAL > INFO_res: ALA VAL VAL ASP ASN PHE THR LYS ALA LEU LYS GLN > INFO_res: SER VAL LEU GLU HIS HIS HIS ASN GLU ARG VAL GLU > INFO_res: LYS ILE ILE GLN ASP LEU LEU ASP VAL LEU VAL LYS > INFO_res: GLU GLU VAL THR PRO ASP LEU ALA LEU MSE CYS LEU > INFO_res: GLY ASN ALA VAL THR ASN ILE ILE ALA GLN VAL PRO > INFO_res: GLU SER LYS ARG VAL ALA VAL VAL ASP ASN PHE THR > INFO_res: LYS ALA LEU LYS GLN SER VAL LEU > INFO_res: > INFO_res: 10 ALA 4 ARG 8 ASN 8 ASP 2 CYS 6 GLN > INFO_res: 11 GLU 2 GLY 3 HIS 8 ILE 16 LEU 10 LYS > INFO_res: 2 PHE 4 PRO 5 SER 6 THR 1 TYR 20 VAL > INFO_res: 2 MSE > INFO_res: DISULFIDE: ** NO INFO FOR DISULFIDES IN FILE > ===================================================================== > ReadCoordsPdb(): *** x-mer, 2 [2] 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! ...