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-10 3LYW > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF YBBR FAMILY PROTEIN DHAF_0833 FROM > ReadCoordsPdb(): >> TITLE 2 DESULFITOBACTERIUM HAFNIENSE DCB-2. NORTHEAST STRUCTURAL > ReadCoordsPdb(): >> TITLE 3 GENOMICS CONSORTIUM TARGET ID DHR29B > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 669 ATOM records read from file > ReadCoordsPdb(): --> 669 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 669 (423 C, 0 H, 129 O, 113 N, 0 S, 0 Q, 4 Metals) > INFO_mol: # residues: 86 (Avg. mol. weight: 104.2) > INFO_mol: # -- M.W. : 8965.3 g/mol. (8.97 kD) Estimated RoG : 11.95 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 86 > INFO_mol: Radius of Gyration : 14.6261 angstroms > INFO_mol: Center of Masses: x_cm(0.304), y_cm(23.412), z_cm(33.040) > INFO_res: RDPTLTLSLI AKNTPANSIT KLPSVRVKTE GYNPSINVNE LFAYVDLSGS > INFO_res: EPGEHDYEVK VEPIPNIKIV EISPRVVTLQ LEHH > INFO_res: > INFO_res: ARG ASP PRO THR LEU THR LEU SER LEU ILE ALA LYS > INFO_res: ASN THR PRO ALA ASN SER MSE ILE MSE THR LYS LEU > INFO_res: PRO SER VAL ARG VAL LYS THR GLU GLY TYR ASN PRO > INFO_res: SER ILE ASN VAL ASN GLU LEU PHE ALA TYR VAL ASP > INFO_res: LEU SER GLY SER GLU PRO GLY GLU HIS ASP TYR GLU > INFO_res: VAL LYS VAL GLU PRO ILE PRO ASN ILE LYS ILE VAL > INFO_res: GLU ILE SER PRO ARG VAL VAL THR LEU GLN LEU GLU > INFO_res: HIS HIS > INFO_res: > INFO_res: 3 ALA 3 ARG 6 ASN 3 ASP 1 GLN 8 GLU > INFO_res: 3 GLY 3 HIS 7 ILE 8 LEU 5 LYS 1 PHE > INFO_res: 8 PRO 7 SER 6 THR 3 TYR 9 VAL 2 MSE > INFO_res: DISULFIDE: ** NO INFO FOR DISULFIDES IN FILE > ===================================================================== > ReadCoordsPdb(): *** monomer, 1 [1] 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! ...