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 03-OCT-06 2IM8 > ReadCoordsPdb(): >> TITLE X-RAY CRYSTAL STRUCTURE OF PROTEIN YPPE FROM BACILLUS > ReadCoordsPdb(): >> TITLE 2 SUBTILIS. NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET > ReadCoordsPdb(): >> TITLE 3 SR213. > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 1974 ATOM records read from file > ReadCoordsPdb(): --> 1974 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 1974 (1240 C, 0 H, 379 O, 343 N, 0 S, 0 Q, 12 Metals) > INFO_mol: # residues: 239 (Avg. mol. weight: 110.8) > INFO_mol: # -- M.W. : 26475.1 g/mol. (26.48 kD) Estimated RoG : 17.63 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 239 > INFO_mol: Radius of Gyration : 19.8101 angstroms > INFO_mol: Center of Masses: x_cm(13.604), y_cm(39.803), z_cm(28.726) > INFO_res: LSQTLLETEQ IEVAEKGADR YQEGKNSNHS YDFFETIKPA VEENDELAAR > INFO_res: WAEGALELIK VRRPKYVHKE QIEAVKDNFL ELVLQSYVHH IHKKRFKDIT > INFO_res: ESVLYTLHAV KDEIAREDSR LSQTLLETEQ IEVAEKGADR YQEGKNSNHS > INFO_res: YDFFETIKPA VEENDELAAR WAEGALELIK VRRPHKEQIE AVKDNFLELV > INFO_res: LQSYVHHIHK KRFKDITESV LYTLHAVKDE IAR > INFO_res: > INFO_res: MSE LEU SER GLN THR LEU LEU GLU MSE THR GLU GLN > INFO_res: MSE ILE GLU VAL ALA GLU LYS GLY ALA ASP ARG TYR > INFO_res: GLN GLU GLY LYS ASN SER ASN HIS SER TYR ASP PHE > INFO_res: PHE GLU THR ILE LYS PRO ALA VAL GLU GLU ASN ASP > INFO_res: GLU LEU ALA ALA ARG TRP ALA GLU GLY ALA LEU GLU > INFO_res: LEU ILE LYS VAL ARG ARG PRO LYS TYR VAL HIS LYS > INFO_res: GLU GLN ILE GLU ALA VAL LYS ASP ASN PHE LEU GLU > INFO_res: LEU VAL LEU GLN SER TYR VAL HIS HIS ILE HIS LYS > INFO_res: LYS ARG PHE LYS ASP ILE THR GLU SER VAL LEU TYR > INFO_res: THR LEU HIS ALA VAL LYS ASP GLU ILE ALA ARG GLU > INFO_res: ASP SER ARG MSE LEU SER GLN THR LEU LEU GLU MSE > INFO_res: THR GLU GLN MSE ILE GLU VAL ALA GLU LYS GLY ALA > INFO_res: ASP ARG TYR GLN GLU GLY LYS ASN SER ASN HIS SER > INFO_res: TYR ASP PHE PHE GLU THR ILE LYS PRO ALA VAL GLU > INFO_res: GLU ASN ASP GLU LEU ALA ALA ARG TRP ALA GLU GLY > INFO_res: ALA LEU GLU LEU ILE LYS VAL ARG ARG PRO HIS LYS > INFO_res: GLU GLN ILE GLU ALA VAL LYS ASP ASN PHE LEU GLU > INFO_res: LEU VAL LEU GLN SER TYR VAL HIS HIS ILE HIS LYS > INFO_res: LYS ARG PHE LYS ASP ILE THR GLU SER VAL LEU TYR > INFO_res: THR LEU HIS ALA VAL LYS ASP GLU ILE ALA ARG > INFO_res: > INFO_res: 20 ALA 13 ARG 8 ASN 13 ASP 10 GLN 33 GLU > INFO_res: 6 GLY 12 HIS 14 ILE 22 LEU 21 LYS 8 PHE > INFO_res: 4 PRO 11 SER 10 THR 9 TYR 2 TRP 17 VAL > INFO_res: 6 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! ...