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 28-FEB-09 3GGN > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF DR_A0006 FROM DEINOCOCCUS RADIODURANS. > ReadCoordsPdb(): >> TITLE 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET DRR147D > ReadCoordsPdb(): >> COMPND MOL_ID: 1; > ReadCoordsPdb(): >> COMPND 2 MOLECULE: UNCHARACTERIZED PROTEIN DR_A0006; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 2001 ATOM records read from file > ReadCoordsPdb(): --> 2001 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 2001 (1260 C, 0 H, 372 O, 365 N, 4 S, 0 Q, 0 Metals) > INFO_mol: # residues: 260 (Avg. mol. weight: 101.3) > INFO_mol: # -- M.W. : 26325.5 g/mol. (26.33 kD) Estimated RoG : 18.20 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 260 > INFO_mol: Radius of Gyration : 20.5307 angstroms > INFO_mol: Center of Masses: x_cm(-0.259), y_cm(18.662), z_cm(16.514) > INFO_res: TVVRDAVTIG KPAEQLYAVW RDLPGLPLLM THLRSVEVLD DKRSRWTVEA > INFO_res: PAPLGTVSWE AELTADEPGK RIAWRSLPGA RIENSGEVLF RPAPGARGTE > INFO_res: VVVRLTYREP SQQLRDDLMR FKREQELGLE TVVRDAVTIG KPAEQLYAVW > INFO_res: RDLPGLPLLM THLRSVEVLD DKRSRWTVEA PAPLGTVSWE AELTADEPGK > INFO_res: RIAWRSLPGA RIENSGEVLF RPAPGARGTE VVVRLTYRPP PSQQLRDDLM > INFO_res: RFKREQELGL > INFO_res: > INFO_res: THR VAL VAL ARG ASP ALA VAL THR ILE GLY LYS PRO > INFO_res: ALA GLU GLN LEU TYR ALA VAL TRP ARG ASP LEU PRO > INFO_res: GLY LEU PRO LEU LEU MET THR HIS LEU ARG SER VAL > INFO_res: GLU VAL LEU ASP ASP LYS ARG SER ARG TRP THR VAL > INFO_res: GLU ALA PRO ALA PRO LEU GLY THR VAL SER TRP GLU > INFO_res: ALA GLU LEU THR ALA ASP GLU PRO GLY LYS ARG ILE > INFO_res: ALA TRP ARG SER LEU PRO GLY ALA ARG ILE GLU ASN > INFO_res: SER GLY GLU VAL LEU PHE ARG PRO ALA PRO GLY ALA > INFO_res: ARG GLY THR GLU VAL VAL VAL ARG LEU THR TYR ARG > INFO_res: GLU PRO SER GLN GLN LEU ARG ASP ASP LEU MET ARG > INFO_res: PHE LYS ARG GLU GLN GLU LEU GLY LEU GLU THR VAL > INFO_res: VAL ARG ASP ALA VAL THR ILE GLY LYS PRO ALA GLU > INFO_res: GLN LEU TYR ALA VAL TRP ARG ASP LEU PRO GLY LEU > INFO_res: PRO LEU LEU MET THR HIS LEU ARG SER VAL GLU VAL > INFO_res: LEU ASP ASP LYS ARG SER ARG TRP THR VAL GLU ALA > INFO_res: PRO ALA PRO LEU GLY THR VAL SER TRP GLU ALA GLU > INFO_res: LEU THR ALA ASP GLU PRO GLY LYS ARG ILE ALA TRP > INFO_res: ARG SER LEU PRO GLY ALA ARG ILE GLU ASN SER GLY > INFO_res: GLU VAL LEU PHE ARG PRO ALA PRO GLY ALA ARG GLY > INFO_res: THR GLU VAL VAL VAL ARG LEU THR TYR ARG PRO PRO > INFO_res: PRO SER GLN GLN LEU ARG ASP ASP LEU MET ARG PHE > INFO_res: LYS ARG GLU GLN GLU LEU GLY LEU > INFO_res: > INFO_res: 22 ALA 30 ARG 2 ASN 14 ASP 8 GLN 24 GLU > INFO_res: 18 GLY 2 HIS 6 ILE 32 LEU 8 LYS 4 MET > INFO_res: 4 PHE 22 PRO 12 SER 16 THR 4 TYR 8 TRP > INFO_res: 24 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! ...