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 ISOMERASE 25-OCT-05 2ES7 > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF Q8ZP25 FROM SALMONELLA TYPHIMURIUM LT2. NESG > ReadCoordsPdb(): >> TITLE 2 TARGET STR70 > ReadCoordsPdb(): >> COMPND MOL_ID: 1; > ReadCoordsPdb(): >> COMPND 2 MOLECULE: PUTATIVE THIOL-DISULFIDE ISOMERASE AND THIOREDOXIN; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 3280 ATOM records read from file > ReadCoordsPdb(): --> 3280 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 3280 (2092 C, 0 H, 600 O, 572 N, 0 S, 0 Q, 16 Metals) > INFO_mol: # residues: 412 (Avg. mol. weight: 106.0) > INFO_mol: # -- M.W. : 43690.2 g/mol. (43.69 kD) Estimated RoG : 21.68 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 412 > INFO_mol: Radius of Gyration : 30.7973 angstroms > INFO_mol: Center of Masses: x_cm(19.660), y_cm(10.256), z_cm(36.943) > INFO_res: FSALWQRLLT RGWQPVEASV GDGVILLSSD PRRSDNPVIA ELLREFPQFD > INFO_res: WQVAVADLEQ SEAIGDRFNV RRFPATLVFT DGALSGIHPW AELLTLRSIV > INFO_res: DFSALWQRLL TRGWQPVEAS VGDGVILLSS DPRRSDNPVI AELLREFPQF > INFO_res: DWQVAVADLE QSEAIGDRFN VRRFPATLVF TDGALSGIHP WAELLTLRSI > INFO_res: VDFSALWQRL LTRGWQPVEA SVGDGVILLS SDPRRSDNPV IAELLREFPQ > INFO_res: FDWQVAVADL EQSEAIGDRF NVRRFPATLV FTDGALSGIH PWAELLTLRS > INFO_res: IVDFSALWQR LLTRGWQPVE ASVGDGVILL SSDPRRSDNP VIAELLREFP > INFO_res: QFDWQVAVAD LEQSEAIGDR FNVRRFPATL VFTDGALSGI HPWAELLTLR > INFO_res: SIVD > INFO_res: > INFO_res: PHE SER ALA LEU TRP GLN ARG LEU LEU THR ARG GLY > INFO_res: TRP GLN PRO VAL GLU ALA SER VAL GLY ASP GLY VAL > INFO_res: ILE LEU LEU SER SER ASP PRO ARG ARG SER ASP ASN > INFO_res: PRO VAL MSE ILE ALA GLU LEU LEU ARG GLU PHE PRO > INFO_res: GLN PHE ASP TRP GLN VAL ALA VAL ALA ASP LEU GLU > INFO_res: GLN SER GLU ALA ILE GLY ASP ARG PHE ASN VAL ARG > INFO_res: ARG PHE PRO ALA THR LEU VAL PHE THR ASP GLY ALA > INFO_res: LEU SER GLY ILE HIS PRO TRP ALA GLU LEU LEU THR > INFO_res: LEU MSE ARG SER ILE VAL ASP PHE SER ALA LEU TRP > INFO_res: GLN ARG LEU LEU THR ARG GLY TRP GLN PRO VAL GLU > INFO_res: ALA SER VAL GLY ASP GLY VAL ILE LEU LEU SER SER > INFO_res: ASP PRO ARG ARG SER ASP ASN PRO VAL MSE ILE ALA > INFO_res: GLU LEU LEU ARG GLU PHE PRO GLN PHE ASP TRP GLN > INFO_res: VAL ALA VAL ALA ASP LEU GLU GLN SER GLU ALA ILE > INFO_res: GLY ASP ARG PHE ASN VAL ARG ARG PHE PRO ALA THR > INFO_res: LEU VAL PHE THR ASP GLY ALA LEU SER GLY ILE HIS > INFO_res: PRO TRP ALA GLU LEU LEU THR LEU MSE ARG SER ILE > INFO_res: VAL ASP PHE SER ALA LEU TRP GLN ARG LEU LEU THR > INFO_res: ARG GLY TRP GLN PRO VAL GLU ALA SER VAL GLY ASP > INFO_res: GLY VAL ILE LEU LEU SER SER ASP PRO ARG ARG SER > INFO_res: ASP ASN PRO VAL MSE ILE ALA GLU LEU LEU ARG GLU > INFO_res: PHE PRO GLN PHE ASP TRP GLN VAL ALA VAL ALA ASP > INFO_res: LEU GLU GLN SER GLU ALA ILE GLY ASP ARG PHE ASN > INFO_res: VAL ARG ARG PHE PRO ALA THR LEU VAL PHE THR ASP > INFO_res: GLY ALA LEU SER GLY ILE HIS PRO TRP ALA GLU LEU > INFO_res: LEU THR LEU MSE ARG SER ILE VAL ASP PHE SER ALA > INFO_res: LEU TRP GLN ARG LEU LEU THR ARG GLY TRP GLN PRO > INFO_res: VAL GLU ALA SER VAL GLY ASP GLY VAL ILE LEU LEU > INFO_res: SER SER ASP PRO ARG ARG SER ASP ASN PRO VAL MSE > INFO_res: ILE ALA GLU LEU LEU ARG GLU PHE PRO GLN PHE ASP > INFO_res: TRP GLN VAL ALA VAL ALA ASP LEU GLU GLN SER GLU > INFO_res: ALA ILE GLY ASP ARG PHE ASN VAL ARG ARG PHE PRO > INFO_res: ALA THR LEU VAL PHE THR ASP GLY ALA LEU SER GLY > INFO_res: ILE HIS PRO TRP ALA GLU LEU LEU THR LEU MSE ARG > INFO_res: SER ILE VAL ASP > INFO_res: > INFO_res: 36 ALA 36 ARG 8 ASN 32 ASP 20 GLN 24 GLU > INFO_res: 24 GLY 4 HIS 20 ILE 52 LEU 24 PHE 24 PRO > INFO_res: 32 SER 16 THR 16 TRP 36 VAL 8 MSE > INFO_res: DISULFIDE: ** NO INFO FOR DISULFIDES IN FILE > ===================================================================== > ReadCoordsPdb(): *** x-mer, 4 [4] 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! ...