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 11-DEC-08 3FIF > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF THE YGDR PROTEIN FROM E.COLI. NORTHEAST > ReadCoordsPdb(): >> TITLE 2 STRUCTURAL GENOMICS TARGET ER382A. > ReadCoordsPdb(): >> COMPND MOL_ID: 1; > ReadCoordsPdb(): >> COMPND 2 MOLECULE: UNCHARACTERIZED LIPOPROTEIN YGDR; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 3558 ATOM records read from file > ReadCoordsPdb(): --> 3558 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 3558 (2137 C, 0 H, 759 O, 638 N, 24 S, 0 Q, 0 Metals) > INFO_mol: # residues: 452 (Avg. mol. weight: 105.1) > INFO_mol: # -- M.W. : 47516.6 g/mol. (47.52 kD) Estimated RoG : 22.46 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 452 > INFO_mol: Radius of Gyration : 34.1879 angstroms > INFO_mol: Center of Masses: x_cm(-12.504), y_cm(-4.183), z_cm(6.771) > INFO_res: SDYVMATKDG RMILTDGKPE IDDDTGLVSY HDQQGNAMQI NRDDVSQIIE > INFO_res: RLEHHSSDYV MATKDGRMIL TDGKPEIDDD TGLVSYHDQQ GNAMQINRDD > INFO_res: VSQIIERLEH HSSDYVMATK DGRMILTDGK PEIDDDTGLV SYHDQQGNAM > INFO_res: QINRDDVSQI IERLEHHHSS DYVMATKDGR MILTDGKPEI DDDTGLVSYH > INFO_res: DQQGNAMQIN RDDVSQIIER LEHHHSSDYV MATKDGRMIL TDGKPEIDDD > INFO_res: TGLVSYHDAM QINRDDVSQI IERLEHHSSD YVMATKDGRM ILTDGKPEID > INFO_res: DDTGLVSYHD QQGNAMQINR DDVSQIIERL EHHSSDYVMA TKDGRMILTD > INFO_res: GKPEIDDDTG LVSYHDQQGN AMQINRDDVS QIIERLEHHH SSDYVMATKD > INFO_res: GRMILTDGKP EIDDDTGLVS YHDQQGAMQI NRDDVSQIIE RLEHHGGGGG > INFO_res: GG > INFO_res: > INFO_res: SER ASP TYR VAL MET ALA THR LYS ASP GLY ARG MET > INFO_res: ILE LEU THR ASP GLY LYS PRO GLU ILE ASP ASP ASP > INFO_res: THR GLY LEU VAL SER TYR HIS ASP GLN GLN GLY ASN > INFO_res: ALA MET GLN ILE ASN ARG ASP ASP VAL SER GLN ILE > INFO_res: ILE GLU ARG LEU GLU HIS HIS SER SER ASP TYR VAL > INFO_res: MET ALA THR LYS ASP GLY ARG MET ILE LEU THR ASP > INFO_res: GLY LYS PRO GLU ILE ASP ASP ASP THR GLY LEU VAL > INFO_res: SER TYR HIS ASP GLN GLN GLY ASN ALA MET GLN ILE > INFO_res: ASN ARG ASP ASP VAL SER GLN ILE ILE GLU ARG LEU > INFO_res: GLU HIS HIS SER SER ASP TYR VAL MET ALA THR LYS > INFO_res: ASP GLY ARG MET ILE LEU THR ASP GLY LYS PRO GLU > INFO_res: ILE ASP ASP ASP THR GLY LEU VAL SER TYR HIS ASP > INFO_res: GLN GLN GLY ASN ALA MET GLN ILE ASN ARG ASP ASP > INFO_res: VAL SER GLN ILE ILE GLU ARG LEU GLU HIS HIS HIS > INFO_res: SER SER ASP TYR VAL MET ALA THR LYS ASP GLY ARG > INFO_res: MET ILE LEU THR ASP GLY LYS PRO GLU ILE ASP ASP > INFO_res: ASP THR GLY LEU VAL SER TYR HIS ASP GLN GLN GLY > INFO_res: ASN ALA MET GLN ILE ASN ARG ASP ASP VAL SER GLN > INFO_res: ILE ILE GLU ARG LEU GLU HIS HIS HIS SER SER ASP > INFO_res: TYR VAL MET ALA THR LYS ASP GLY ARG MET ILE LEU > INFO_res: THR ASP GLY LYS PRO GLU ILE ASP ASP ASP THR GLY > INFO_res: LEU VAL SER TYR HIS ASP ALA MET GLN ILE ASN ARG > INFO_res: ASP ASP VAL SER GLN ILE ILE GLU ARG LEU GLU HIS > INFO_res: HIS SER SER ASP TYR VAL MET ALA THR LYS ASP GLY > INFO_res: ARG MET ILE LEU THR ASP GLY LYS PRO GLU ILE ASP > INFO_res: ASP ASP THR GLY LEU VAL SER TYR HIS ASP GLN GLN > INFO_res: GLY ASN ALA MET GLN ILE ASN ARG ASP ASP VAL SER > INFO_res: GLN ILE ILE GLU ARG LEU GLU HIS HIS SER SER ASP > INFO_res: TYR VAL MET ALA THR LYS ASP GLY ARG MET ILE LEU > INFO_res: THR ASP GLY LYS PRO GLU ILE ASP ASP ASP THR GLY > INFO_res: LEU VAL SER TYR HIS ASP GLN GLN GLY ASN ALA MET > INFO_res: GLN ILE ASN ARG ASP ASP VAL SER GLN ILE ILE GLU > INFO_res: ARG LEU GLU HIS HIS HIS SER SER ASP TYR VAL MET > INFO_res: ALA THR LYS ASP GLY ARG MET ILE LEU THR ASP GLY > INFO_res: LYS PRO GLU ILE ASP ASP ASP THR GLY LEU VAL SER > INFO_res: TYR HIS ASP GLN GLN GLY ALA MET GLN ILE ASN ARG > INFO_res: ASP ASP VAL SER GLN ILE ILE GLU ARG LEU GLU HIS > INFO_res: HIS GLY GLY GLY GLY GLY GLY GLY > INFO_res: > INFO_res: 16 ALA 24 ARG 14 ASN 72 ASP 30 GLN 24 GLU > INFO_res: 38 GLY 27 HIS 40 ILE 24 LEU 16 LYS 24 MET > INFO_res: 8 PRO 31 SER 24 THR 16 TYR 24 VAL > INFO_res: DISULFIDE: ** NO INFO FOR DISULFIDES IN FILE > ===================================================================== > ReadCoordsPdb(): *** x-mer, 9 [9] 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! ...