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 26-APR-06 2GSV > ReadCoordsPdb(): >> TITLE X-RAY CRYSTAL STRUCTURE OF PROTEIN YVFG FROM BACILLUS > ReadCoordsPdb(): >> TITLE 2 SUBTILIS. NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET > ReadCoordsPdb(): >> TITLE 3 SR478. > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 1118 ATOM records read from file > ReadCoordsPdb(): --> 1118 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 1118 (703 C, 0 H, 210 O, 197 N, 0 S, 0 Q, 8 Metals) > INFO_mol: # residues: 135 (Avg. mol. weight: 111.4) > INFO_mol: # -- M.W. : 15038.9 g/mol. (15.04 kD) Estimated RoG : 14.19 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 135 > INFO_mol: Radius of Gyration : 14.7909 angstroms > INFO_mol: Center of Masses: x_cm(7.883), y_cm(20.569), z_cm(37.506) > INFO_res: ELFSVPYFIE NLKQHIENQS EDKIHANSYY RSVVSTLVQD QLTKNAVVLK > INFO_res: RIQHLDEAYN KVKRGSELFS VPYFIENLKQ HIENQSEDKI HANSYYRSVV > INFO_res: STLVQDQLTK NAVVLKRIQH LDEAYNKVKR G > INFO_res: > INFO_res: GLU LEU PHE SER VAL PRO TYR PHE ILE GLU ASN LEU > INFO_res: LYS GLN HIS ILE GLU MSE ASN GLN SER GLU ASP LYS > INFO_res: ILE HIS ALA MSE ASN SER TYR TYR ARG SER VAL VAL > INFO_res: SER THR LEU VAL GLN ASP GLN LEU THR LYS ASN ALA > INFO_res: VAL VAL LEU LYS ARG ILE GLN HIS LEU ASP GLU ALA > INFO_res: TYR ASN LYS VAL LYS ARG GLY SER GLU LEU PHE SER > INFO_res: VAL PRO TYR PHE ILE GLU ASN LEU LYS GLN HIS ILE > INFO_res: GLU MSE ASN GLN SER GLU ASP LYS ILE HIS ALA MSE > INFO_res: ASN SER TYR TYR ARG SER VAL VAL SER THR LEU VAL > INFO_res: GLN ASP GLN LEU THR LYS ASN ALA VAL VAL LEU LYS > INFO_res: ARG ILE GLN HIS LEU ASP GLU ALA TYR ASN LYS VAL > INFO_res: LYS ARG GLY > INFO_res: > INFO_res: 6 ALA 6 ARG 10 ASN 6 ASP 10 GLN 10 GLU > INFO_res: 2 GLY 6 HIS 8 ILE 12 LEU 12 LYS 4 PHE > INFO_res: 2 PRO 11 SER 4 THR 8 TYR 14 VAL 4 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! ...