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 PROTEIN BINDING 11-DEC-08 3FIA > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF THE EH 1 DOMAIN FROM HUMAN INTERSECTIN- > ReadCoordsPdb(): >> TITLE 2 1 PROTEIN. NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET > ReadCoordsPdb(): >> TITLE 3 HR3646E. > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) ReadCoordsPdb(): record with alternate data 'ATOM 554 N BVAL A 76', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 556 CA BVAL A 76', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 558 C BVAL A 76', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 560 O BVAL A 76', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 562 CB BVAL A 76', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 564 CG1BVAL A 76', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 566 CG2BVAL A 76', discarding it > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 771 ATOM records read from file > ReadCoordsPdb(): --> 771 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 771 (494 C, 0 H, 138 O, 131 N, 0 S, 0 Q, 8 Metals) > INFO_mol: # residues: 98 (Avg. mol. weight: 106.7) > INFO_mol: # -- M.W. : 10452.3 g/mol. (10.45 kD) Estimated RoG : 12.56 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 98 > INFO_mol: Radius of Gyration : 12.8358 angstroms > INFO_mol: Center of Masses: x_cm(23.981), y_cm(15.485), z_cm(26.848) > INFO_res: TPFGGSLDTW AITVEERAKH DQQFHSLKPI SGFITGDQAR NFFFQSGLPQ > INFO_res: PVLAQIWALA DNNDGRDQVE FSIAKLIKLK LQGYQLPSAL PPVK > INFO_res: > INFO_res: THR PRO PHE GLY GLY SER LEU ASP THR TRP ALA ILE > INFO_res: THR VAL GLU GLU ARG ALA LYS HIS ASP GLN GLN PHE > INFO_res: HIS SER LEU LYS PRO ILE SER GLY PHE ILE THR GLY > INFO_res: ASP GLN ALA ARG ASN PHE PHE PHE GLN SER GLY LEU > INFO_res: PRO GLN PRO VAL LEU ALA GLN ILE TRP ALA LEU ALA > INFO_res: ASP MSE ASN ASN ASP GLY ARG MSE ASP GLN VAL GLU > INFO_res: PHE SER ILE ALA MSE LYS LEU ILE LYS LEU LYS LEU > INFO_res: GLN GLY TYR GLN LEU PRO SER ALA LEU PRO PRO VAL > INFO_res: MSE LYS > INFO_res: > INFO_res: 8 ALA 3 ARG 3 ASN 6 ASP 9 GLN 3 GLU > INFO_res: 7 GLY 2 HIS 6 ILE 10 LEU 6 LYS 7 PHE > INFO_res: 7 PRO 6 SER 4 THR 1 TYR 2 TRP 4 VAL > INFO_res: 4 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! ...