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 TRANSCRIPTION 16-JUL-10 3NZL > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF THE N-TERMINAL DOMAIN OF DNA-BINDING PROTEIN > ReadCoordsPdb(): >> TITLE 2 SATB1 FROM HOMO SAPIENS, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM > ReadCoordsPdb(): >> TITLE 3 TARGET HR4435B > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 1148 ATOM records read from file > ReadCoordsPdb(): --> 1148 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 1148 (372 C, 557 H, 108 O, 106 N, 5 S, 0 Q, 0 Metals) > INFO_mol: # residues: 73 (Avg. mol. weight: 115.1) > INFO_mol: # -- M.W. : 8402.3 g/mol. (8.40 kD) Estimated RoG : 11.23 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 73 > INFO_mol: Radius of Gyration : 11.9176 angstroms > INFO_mol: Center of Masses: x_cm(5.398), y_cm(15.325), z_cm(29.315) > INFO_res: HHSHMLPPEQ WSHTTVRNAL KDLLKDMNQS SLAKECPLSQ SMISSIVNST > INFO_res: YYANVSAAKC QEFGRWYKHF KKT > INFO_res: > INFO_res: HIS HIS SER HIS MET LEU PRO PRO GLU GLN TRP SER > INFO_res: HIS THR THR VAL ARG ASN ALA LEU LYS ASP LEU LEU > INFO_res: LYS ASP MET ASN GLN SER SER LEU ALA LYS GLU CYS > INFO_res: PRO LEU SER GLN SER MET ILE SER SER ILE VAL ASN > INFO_res: SER THR TYR TYR ALA ASN VAL SER ALA ALA LYS CYS > INFO_res: GLN GLU PHE GLY ARG TRP TYR LYS HIS PHE LYS LYS > INFO_res: THR > INFO_res: > INFO_res: 5 ALA 2 ARG 4 ASN 2 ASP 2 CYS 4 GLN > INFO_res: 3 GLU 1 GLY 5 HIS 2 ILE 6 LEU 7 LYS > INFO_res: 3 MET 2 PHE 3 PRO 10 SER 4 THR 3 TYR > INFO_res: 2 TRP 3 VAL > INFO_res: DISULFIDE: ** NO INFO FOR DISULFIDES IN FILE > ===================================================================== > ReadCoordsPdb(): *** monomer, 1 [1] chains *** PdbStat> PdbStat> **WARNING**: Wrong # of atoms found, HGs ignored for (MET 11 -- 70) PdbStat> **WARNING**: Wrong # of atoms found, HGs ignored for (MET 33 -- 429) PdbStat> **WARNING**: Wrong # of atoms found, HGs ignored for (MET 48 -- 643) PdbStat> **WARNING**: Wrong # of atoms found, HGs ignored for (MET 11 -- 70) PdbStat> **WARNING**: Wrong # of atoms found, HGs ignored for (MET 33 -- 429) PdbStat> **WARNING**: Wrong # of atoms found, HGs ignored for (MET 48 -- 643) 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> **WARNING**: Wrong # of atoms found, HGs ignored for (MET 11 -- 70) PdbStat> **WARNING**: Wrong # of atoms found, HGs ignored for (MET 33 -- 429) PdbStat> **WARNING**: Wrong # of atoms found, HGs ignored for (MET 48 -- 643) PdbStat> **WARNING**: Wrong # of atoms found, HGs ignored for (MET 11 -- 70) PdbStat> **WARNING**: Wrong # of atoms found, HGs ignored for (MET 33 -- 429) PdbStat> **WARNING**: Wrong # of atoms found, HGs ignored for (MET 48 -- 643) 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! ...