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 18-MAY-07 2Q00 > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF THE P95883_SULSO PROTEIN FROM > ReadCoordsPdb(): >> TITLE 2 SULFOLOBUS SOLFATARICUS. NESG TARGET SSR10. > ReadCoordsPdb(): >> COMPND MOL_ID: 1; > ReadCoordsPdb(): >> COMPND 2 MOLECULE: ORF C02003 PROTEIN; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 1913 ATOM records read from file > ReadCoordsPdb(): --> 1913 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 1913 (1230 C, 0 H, 368 O, 313 N, 2 S, 0 Q, 0 Metals) > INFO_mol: # residues: 242 (Avg. mol. weight: 103.8) > INFO_mol: # -- M.W. : 25108.8 g/mol. (25.11 kD) Estimated RoG : 17.71 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 242 > INFO_mol: Radius of Gyration : 18.9184 angstroms > INFO_mol: Center of Masses: x_cm(47.203), y_cm(22.107), z_cm(76.849) > INFO_res: SISTSAEVYY EEAEEFLSKG DLVQACEKYY KAAEEAIKLL VIENNLKEIT > INFO_res: NNVKGRWKSE NLFKASKLLR SNNTEIPILW KSAWTLHVEG FHELSLNEKE > INFO_res: VKKLKEDVRK LVIFAVNSLE ISTSAEVYYE EAEEFLSKGD LVQACEKYYK > INFO_res: AAEEAIKLLV IENNLKEITN NVKNKGRWKS ENLFKASKLL RSNNTEIPIL > INFO_res: WKSAWTLHVE GFHELSLNEK EVKKLKEDVR KLVIFAVNSL EH > INFO_res: > INFO_res: SER ILE SER THR SER ALA GLU VAL TYR TYR GLU GLU > INFO_res: ALA GLU GLU PHE LEU SER LYS GLY ASP LEU VAL GLN > INFO_res: ALA CYS GLU LYS TYR TYR LYS ALA ALA GLU GLU ALA > INFO_res: ILE LYS LEU LEU VAL ILE GLU ASN ASN LEU LYS GLU > INFO_res: ILE THR ASN ASN VAL LYS GLY ARG TRP LYS SER GLU > INFO_res: ASN LEU PHE LYS ALA SER LYS LEU LEU ARG SER ASN > INFO_res: ASN THR GLU ILE PRO ILE LEU TRP LYS SER ALA TRP > INFO_res: THR LEU HIS VAL GLU GLY PHE HIS GLU LEU SER LEU > INFO_res: ASN GLU LYS GLU VAL LYS LYS LEU LYS GLU ASP VAL > INFO_res: ARG LYS LEU VAL ILE PHE ALA VAL ASN SER LEU GLU > INFO_res: ILE SER THR SER ALA GLU VAL TYR TYR GLU GLU ALA > INFO_res: GLU GLU PHE LEU SER LYS GLY ASP LEU VAL GLN ALA > INFO_res: CYS GLU LYS TYR TYR LYS ALA ALA GLU GLU ALA ILE > INFO_res: LYS LEU LEU VAL ILE GLU ASN ASN LEU LYS GLU ILE > INFO_res: THR ASN ASN VAL LYS ASN LYS GLY ARG TRP LYS SER > INFO_res: GLU ASN LEU PHE LYS ALA SER LYS LEU LEU ARG SER > INFO_res: ASN ASN THR GLU ILE PRO ILE LEU TRP LYS SER ALA > INFO_res: TRP THR LEU HIS VAL GLU GLY PHE HIS GLU LEU SER > INFO_res: LEU ASN GLU LYS GLU VAL LYS LYS LEU LYS GLU ASP > INFO_res: VAL ARG LYS LEU VAL ILE PHE ALA VAL ASN SER LEU > INFO_res: GLU HIS > INFO_res: > INFO_res: 18 ALA 6 ARG 19 ASN 4 ASP 2 CYS 2 GLN > INFO_res: 36 GLU 6 GLY 5 HIS 14 ILE 30 LEU 31 LYS > INFO_res: 8 PHE 2 PRO 19 SER 8 THR 8 TYR 6 TRP > INFO_res: 18 VAL > 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! ...