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 06-AUG-10 3OBH > ReadCoordsPdb(): >> TITLE X-RAY CRYSTAL STRUCTURE OF PROTEIN SP_0782 (7-79) FROM STREPTOCOCCUS > ReadCoordsPdb(): >> TITLE 2 PNEUMONIAE. NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET SPR104 > ReadCoordsPdb(): >> COMPND MOL_ID: 1; > ReadCoordsPdb(): >> COMPND 2 MOLECULE: UNCHARACTERIZED PROTEIN; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 1087 ATOM records read from file > ReadCoordsPdb(): --> 1087 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 1087 (688 C, 0 H, 210 O, 179 N, 0 S, 0 Q, 10 Metals) > INFO_mol: # residues: 133 (Avg. mol. weight: 110.7) > INFO_mol: # -- M.W. : 14725.6 g/mol. (14.73 kD) Estimated RoG : 14.11 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 133 > INFO_mol: Radius of Gyration : 14.6879 angstroms > INFO_mol: Center of Masses: x_cm(16.831), y_cm(16.498), z_cm(23.573) > INFO_res: FTFEIEEHLL TLSENEKGWT KEINRVSFNG APAKFDIRAW SPDHTKGKGI > INFO_res: TLSNEEFQTV DAFKAEFTFE IEEHLLTLSE NEKGWTKEIN RVSFNGAPAK > INFO_res: FDIRAWSPDH TKGKGITLSN EEFQTVDAF > INFO_res: > INFO_res: PHE THR PHE GLU ILE GLU GLU HIS LEU LEU THR LEU > INFO_res: SER GLU ASN GLU LYS GLY TRP THR LYS GLU ILE ASN > INFO_res: ARG VAL SER PHE ASN GLY ALA PRO ALA LYS PHE ASP > INFO_res: ILE ARG ALA TRP SER PRO ASP HIS THR LYS MSE GLY > INFO_res: LYS GLY ILE THR LEU SER ASN GLU GLU PHE GLN THR > INFO_res: MSE VAL ASP ALA PHE LYS ALA GLU PHE THR PHE GLU > INFO_res: ILE GLU GLU HIS LEU LEU THR LEU SER GLU ASN GLU > INFO_res: LYS GLY TRP THR LYS GLU ILE ASN ARG VAL SER PHE > INFO_res: ASN GLY ALA PRO ALA LYS PHE ASP ILE ARG ALA TRP > INFO_res: SER PRO ASP HIS THR LYS MSE GLY LYS GLY ILE THR > INFO_res: LEU SER ASN GLU GLU PHE GLN THR MSE VAL ASP ALA > INFO_res: PHE > INFO_res: > INFO_res: 9 ALA 4 ARG 8 ASN 6 ASP 2 GLN 17 GLU > INFO_res: 8 GLY 4 HIS 8 ILE 8 LEU 11 LYS 12 PHE > INFO_res: 4 PRO 8 SER 12 THR 4 TRP 4 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> (ToIUPAC) **WARN** Atom [MSE 72 N A] _not_ in lib, will use as given PdbStat> (ToIUPAC) **WARN** Atom [MSE 72 N B] _not_ in lib, will use as given PdbStat> (ToIUPAC) **WARN** Atom [MSE 72 CA A] _not_ in lib, will use as given PdbStat> (ToIUPAC) **WARN** Atom [MSE 72 CA B] _not_ in lib, will use as given PdbStat> (ToIUPAC) **WARN** Atom [MSE 72 C A] _not_ in lib, will use as given PdbStat> (ToIUPAC) **WARN** Atom [MSE 72 C B] _not_ in lib, will use as given PdbStat> (ToIUPAC) **WARN** Atom [MSE 72 O A] _not_ in lib, will use as given PdbStat> (ToIUPAC) **WARN** Atom [MSE 72 O B] _not_ in lib, will use as given PdbStat> (ToIUPAC) **WARN** Atom [MSE 72 CB A] _not_ in lib, will use as given PdbStat> (ToIUPAC) **WARN** Atom [MSE 72 CB B] _not_ in lib, will use as given PdbStat> (ToIUPAC) **WARN** Atom [MSE 72 CG A] _not_ in lib, will use as given PdbStat> (ToIUPAC) **WARN** Atom [MSE 72 CG B] _not_ in lib, will use as given PdbStat> (ToIUPAC) **WARN** Atom [MSE 72 SE A] _not_ in lib, will use as given PdbStat> (ToIUPAC) **WARN** Atom [MSE 72 SE B] _not_ in lib, will use as given PdbStat> (ToIUPAC) **WARN** Atom [MSE 72 CE A] _not_ in lib, will use as given PdbStat> (ToIUPAC) **WARN** Atom [MSE 72 CE B] _not_ in lib, will use as given 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> (ToPDB) **WARN** Atom [MSE 72 N A] _not_ in lib, will use as given PdbStat> (ToPDB) **WARN** Atom [MSE 72 N B] _not_ in lib, will use as given PdbStat> (ToPDB) **WARN** Atom [MSE 72 CA A] _not_ in lib, will use as given PdbStat> (ToPDB) **WARN** Atom [MSE 72 CA B] _not_ in lib, will use as given PdbStat> (ToPDB) **WARN** Atom [MSE 72 C A] _not_ in lib, will use as given PdbStat> (ToPDB) **WARN** Atom [MSE 72 C B] _not_ in lib, will use as given PdbStat> (ToPDB) **WARN** Atom [MSE 72 O A] _not_ in lib, will use as given PdbStat> (ToPDB) **WARN** Atom [MSE 72 O B] _not_ in lib, will use as given PdbStat> (ToPDB) **WARN** Atom [MSE 72 CB A] _not_ in lib, will use as given PdbStat> (ToPDB) **WARN** Atom [MSE 72 CB B] _not_ in lib, will use as given PdbStat> (ToPDB) **WARN** Atom [MSE 72 CG A] _not_ in lib, will use as given PdbStat> (ToPDB) **WARN** Atom [MSE 72 CG B] _not_ in lib, will use as given PdbStat> (ToPDB) **WARN** Atom [MSE 72 SE A] _not_ in lib, will use as given PdbStat> (ToPDB) **WARN** Atom [MSE 72 SE B] _not_ in lib, will use as given PdbStat> (ToPDB) **WARN** Atom [MSE 72 CE A] _not_ in lib, will use as given PdbStat> (ToPDB) **WARN** Atom [MSE 72 CE B] _not_ in lib, will use as given 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! ...