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 REGULATOR 31-MAR-09 3GW2 > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF POSSIBLE TRANSCRIPTIONAL REGULATORY PROTEIN > ReadCoordsPdb(): >> TITLE 2 (FRAGMENT 1-100) FROM MYCOBACTERIUM BOVIS. NORTHEAST STRUCTURAL > ReadCoordsPdb(): >> TITLE 3 GENOMICS CONSORTIUM TARGET MBR242E. > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) ReadCoordsPdb(): record with alternate data 'ATOM 548 CA BARG A 80', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 552 CB BARG A 80', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 554 CG BARG A 80', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 556 CD BARG A 80', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 558 NE BARG A 80', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 560 CZ BARG A 80', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 562 NH1BARG A 80', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 564 NH2BARG A 80', discarding it > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 697 ATOM records read from file > ReadCoordsPdb(): --> 697 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 697 (429 C, 0 H, 131 O, 135 N, 0 S, 0 Q, 2 Metals) > INFO_mol: # residues: 93 (Avg. mol. weight: 99.6) > INFO_mol: # -- M.W. : 9258.5 g/mol. (9.26 kD) Estimated RoG : 12.32 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 93 > INFO_mol: Radius of Gyration : 13.8294 angstroms > INFO_mol: Center of Masses: x_cm(29.187), y_cm(29.741), z_cm(28.545) > INFO_res: RKAALLDQVA RVGKALANGR RLQILDLLAQ GERAVEAIAT ATGNLTTASA > INFO_res: NLQALKSGGL VEARREGTRQ YYRIAGEDVA RLFALVQVVA DE > INFO_res: > INFO_res: ARG LYS ALA ALA LEU LEU ASP GLN VAL ALA ARG VAL > INFO_res: GLY LYS ALA LEU ALA ASN GLY ARG ARG LEU GLN ILE > INFO_res: LEU ASP LEU LEU ALA GLN GLY GLU ARG ALA VAL GLU > INFO_res: ALA ILE ALA THR ALA THR GLY MSE ASN LEU THR THR > INFO_res: ALA SER ALA ASN LEU GLN ALA LEU LYS SER GLY GLY > INFO_res: LEU VAL GLU ALA ARG ARG GLU GLY THR ARG GLN TYR > INFO_res: TYR ARG ILE ALA GLY GLU ASP VAL ALA ARG LEU PHE > INFO_res: ALA LEU VAL GLN VAL VAL ALA ASP GLU > INFO_res: > INFO_res: 18 ALA 10 ARG 3 ASN 4 ASP 6 GLN 6 GLU > INFO_res: 8 GLY 3 ILE 13 LEU 3 LYS 1 PHE 2 SER > INFO_res: 5 THR 2 TYR 8 VAL 1 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! ...