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 21-JUL-09 3IDU > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF THE CARDB DOMAIN OF THE PF1109 PROTEIN > ReadCoordsPdb(): >> TITLE 2 IN COMPLEX WITH DI-METAL IONS FROM PYROCOCCUS FURIOSUS, > ReadCoordsPdb(): >> TITLE 3 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET PFR193A > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 1782 ATOM records read from file > ReadCoordsPdb(): --> 1782 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 1782 (1135 C, 0 H, 357 O, 286 N, 0 S, 0 Q, 4 Metals) > INFO_mol: # residues: 226 (Avg. mol. weight: 104.4) > INFO_mol: # -- M.W. : 23587.6 g/mol. (23.59 kD) Estimated RoG : 17.26 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 226 > INFO_mol: Radius of Gyration : 19.8989 angstroms > INFO_mol: Center of Masses: x_cm(3.315), y_cm(0.056), z_cm(15.356) > INFO_res: TDYDKLSNLT FEFPDLTVEI KGPDVVGVNK LAEYEVHVKN LGGIGVPSTK > INFO_res: VRVYINGTLY KNWTVSLGPK EEKVLTFNWT PTQEGYRINA TVDEENTVVE > INFO_res: LNENNNVATF DVSVVTTFEF PDLTVEIKGP DVVGVNKLAE YEVHVKNLGG > INFO_res: IGVPSTKVRV YINGTLYKNW TVSLGPKEEK VLTFNWTPTQ EGYRINATVD > INFO_res: EENTVVELNE NNNVATFDVS VVLE > INFO_res: > INFO_res: THR ASP TYR ASP LYS LEU SER ASN LEU THR PHE GLU > INFO_res: PHE PRO ASP LEU THR VAL GLU ILE LYS GLY PRO ASP > INFO_res: VAL VAL GLY VAL ASN LYS LEU ALA GLU TYR GLU VAL > INFO_res: HIS VAL LYS ASN LEU GLY GLY ILE GLY VAL PRO SER > INFO_res: THR LYS VAL ARG VAL TYR ILE ASN GLY THR LEU TYR > INFO_res: LYS ASN TRP THR VAL SER LEU GLY PRO LYS GLU GLU > INFO_res: LYS VAL LEU THR PHE ASN TRP THR PRO THR GLN GLU > INFO_res: GLY MSE TYR ARG ILE ASN ALA THR VAL ASP GLU GLU > INFO_res: ASN THR VAL VAL GLU LEU ASN GLU ASN ASN ASN VAL > INFO_res: ALA THR PHE ASP VAL SER VAL VAL THR THR PHE GLU > INFO_res: PHE PRO ASP LEU THR VAL GLU ILE LYS GLY PRO ASP > INFO_res: VAL VAL GLY VAL ASN LYS LEU ALA GLU TYR GLU VAL > INFO_res: HIS VAL LYS ASN LEU GLY GLY ILE GLY VAL PRO SER > INFO_res: THR LYS VAL ARG VAL TYR ILE ASN GLY THR LEU TYR > INFO_res: LYS ASN TRP THR VAL SER LEU GLY PRO LYS GLU GLU > INFO_res: LYS VAL LEU THR PHE ASN TRP THR PRO THR GLN GLU > INFO_res: GLY MSE TYR ARG ILE ASN ALA THR VAL ASP GLU GLU > INFO_res: ASN THR VAL VAL GLU LEU ASN GLU ASN ASN ASN VAL > INFO_res: ALA THR PHE ASP VAL SER VAL VAL LEU GLU > INFO_res: > INFO_res: 6 ALA 4 ARG 23 ASN 10 ASP 2 GLN 23 GLU > INFO_res: 16 GLY 2 HIS 8 ILE 17 LEU 15 LYS 8 PHE > INFO_res: 10 PRO 7 SER 24 THR 9 TYR 4 TRP 36 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! ...