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 30-APR-09 3H9X > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF THE PSPTO_3016 PROTEIN FROM > ReadCoordsPdb(): >> TITLE 2 PSEUDOMONAS SYRINGAE, NORTHEAST STRUCTURAL GENOMICS > ReadCoordsPdb(): >> TITLE 3 CONSORTIUM TARGET PSR293 > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 3884 ATOM records read from file > ReadCoordsPdb(): --> 3884 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 3884 (2508 C, 0 H, 696 O, 668 N, 12 S, 0 Q, 0 Metals) > INFO_mol: # residues: 468 (Avg. mol. weight: 109.0) > INFO_mol: # -- M.W. : 51000.2 g/mol. (51.00 kD) Estimated RoG : 22.76 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 468 > INFO_mol: Radius of Gyration : 29.0821 angstroms > INFO_mol: Center of Masses: x_cm(27.995), y_cm(44.371), z_cm(58.260) > INFO_res: MNRQQFIDYA QKKYDTKPDH PWEKFPDYAV FRHSDNDKWY ALLMDIPAEK > INFO_res: IGINGDKRVD VIDLKVQPEL VGSLRKKPGI YPAYHMNKEH WITVLLNGPL > INFO_res: GAKEIHSLIE DSFQLTRMNR QQFIDYAQKK YDTKPDHPWE KFPDYAVFRH > INFO_res: SDNDKWYALL MDIPAEKIGI NGDKRVDVID LKVQPELVGS LRKKPGIYPA > INFO_res: YHMNKEHWIT VLLNGPLGAK EIHSLIEDSF QLTRMNRQQF IDYAQKKYDT > INFO_res: KPDHPWEKFP DYAVFRHSDN DKWYALLMDI PAEKIGINGD KRVDVIDLKV > INFO_res: QPELVGSLRK KPGIYPAYHM NKEHWITVLL NGPLGAKEIH SLIEDSFQLT > INFO_res: RMNRQQFIDY AQKKYDTKPD HPWEKFPDYA VFRHSDNDKW YALLMDIPAE > INFO_res: KIGINGDKRV DVIDLKVQPE LVGSLRKKPG IYPAYHMNKE HWITVLLNGP > INFO_res: LGAKEIHSLI EDSFQLTR > INFO_res: > INFO_res: MET ASN ARG GLN GLN PHE ILE ASP TYR ALA GLN LYS > INFO_res: LYS TYR ASP THR LYS PRO ASP HIS PRO TRP GLU LYS > INFO_res: PHE PRO ASP TYR ALA VAL PHE ARG HIS SER ASP ASN > INFO_res: ASP LYS TRP TYR ALA LEU LEU MET ASP ILE PRO ALA > INFO_res: GLU LYS ILE GLY ILE ASN GLY ASP LYS ARG VAL ASP > INFO_res: VAL ILE ASP LEU LYS VAL GLN PRO GLU LEU VAL GLY > INFO_res: SER LEU ARG LYS LYS PRO GLY ILE TYR PRO ALA TYR > INFO_res: HIS MET ASN LYS GLU HIS TRP ILE THR VAL LEU LEU > INFO_res: ASN GLY PRO LEU GLY ALA LYS GLU ILE HIS SER LEU > INFO_res: ILE GLU ASP SER PHE GLN LEU THR ARG MET ASN ARG > INFO_res: GLN GLN PHE ILE ASP TYR ALA GLN LYS LYS TYR ASP > INFO_res: THR LYS PRO ASP HIS PRO TRP GLU LYS PHE PRO ASP > INFO_res: TYR ALA VAL PHE ARG HIS SER ASP ASN ASP LYS TRP > INFO_res: TYR ALA LEU LEU MET ASP ILE PRO ALA GLU LYS ILE > INFO_res: GLY ILE ASN GLY ASP LYS ARG VAL ASP VAL ILE ASP > INFO_res: LEU LYS VAL GLN PRO GLU LEU VAL GLY SER LEU ARG > INFO_res: LYS LYS PRO GLY ILE TYR PRO ALA TYR HIS MET ASN > INFO_res: LYS GLU HIS TRP ILE THR VAL LEU LEU ASN GLY PRO > INFO_res: LEU GLY ALA LYS GLU ILE HIS SER LEU ILE GLU ASP > INFO_res: SER PHE GLN LEU THR ARG MET ASN ARG GLN GLN PHE > INFO_res: ILE ASP TYR ALA GLN LYS LYS TYR ASP THR LYS PRO > INFO_res: ASP HIS PRO TRP GLU LYS PHE PRO ASP TYR ALA VAL > INFO_res: PHE ARG HIS SER ASP ASN ASP LYS TRP TYR ALA LEU > INFO_res: LEU MET ASP ILE PRO ALA GLU LYS ILE GLY ILE ASN > INFO_res: GLY ASP LYS ARG VAL ASP VAL ILE ASP LEU LYS VAL > INFO_res: GLN PRO GLU LEU VAL GLY SER LEU ARG LYS LYS PRO > INFO_res: GLY ILE TYR PRO ALA TYR HIS MET ASN LYS GLU HIS > INFO_res: TRP ILE THR VAL LEU LEU ASN GLY PRO LEU GLY ALA > INFO_res: LYS GLU ILE HIS SER LEU ILE GLU ASP SER PHE GLN > INFO_res: LEU THR ARG MET ASN ARG GLN GLN PHE ILE ASP TYR > INFO_res: ALA GLN LYS LYS TYR ASP THR LYS PRO ASP HIS PRO > INFO_res: TRP GLU LYS PHE PRO ASP TYR ALA VAL PHE ARG HIS > INFO_res: SER ASP ASN ASP LYS TRP TYR ALA LEU LEU MET ASP > INFO_res: ILE PRO ALA GLU LYS ILE GLY ILE ASN GLY ASP LYS > INFO_res: ARG VAL ASP VAL ILE ASP LEU LYS VAL GLN PRO GLU > INFO_res: LEU VAL GLY SER LEU ARG LYS LYS PRO GLY ILE TYR > INFO_res: PRO ALA TYR HIS MET ASN LYS GLU HIS TRP ILE THR > INFO_res: VAL LEU LEU ASN GLY PRO LEU GLY ALA LYS GLU ILE > INFO_res: HIS SER LEU ILE GLU ASP SER PHE GLN LEU THR ARG > INFO_res: > INFO_res: > INFO_res: 24 ALA 20 ARG 20 ASN 44 ASP 20 GLN 24 GLU > INFO_res: 24 GLY 20 HIS 36 ILE 40 LEU 48 LYS 12 MET > INFO_res: 16 PHE 32 PRO 16 SER 12 THR 24 TYR 12 TRP > INFO_res: 24 VAL > INFO_res: DISULFIDE: ** NO INFO FOR DISULFIDES IN FILE > ===================================================================== > ReadCoordsPdb(): *** x-mer, 4 [4] 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! ...