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 LIGASE 13-OCT-08 3EVX > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF THE HUMAN E2-LIKE UBIQUITIN-FOLD > ReadCoordsPdb(): >> TITLE 2 MODIFIER CONJUGATING ENZYME 1 (UFC1). NORTHEAST STRUCTURAL > ReadCoordsPdb(): >> TITLE 3 GENOMICS CONSORTIUM TARGET HR41 > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 5208 ATOM records read from file > ReadCoordsPdb(): --> 5208 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 5208 (3368 C, 0 H, 912 O, 904 N, 8 S, 0 Q, 16 Metals) > INFO_mol: # residues: 632 (Avg. mol. weight: 109.0) > INFO_mol: # -- M.W. : 68915.6 g/mol. (68.92 kD) Estimated RoG : 25.51 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 632 > INFO_mol: Radius of Gyration : 29.5596 angstroms > INFO_mol: Center of Masses: x_cm(3.004), y_cm(10.101), z_cm(-13.468) > INFO_res: ATRRVVSEIP VLKTNAGPRD RELWVQRLKE EYQSLIRYVE NNKNADNDWF > INFO_res: RLESNKEGTR WFGKCWYIHD LLKYEFDIEF DIPITYPTTA PEIAVPELDG > INFO_res: KTAKYRGGKI CLTDHFKPLW ARNVPKFGLA HLALGLGPWL AVEIPDLIQK > INFO_res: GVIQHKATRR VVSEIPVLKT NAGPRDRELW VQRLKEEYQS LIRYVENNKN > INFO_res: ADNDWFRLES NKEGTRWFGK CWYIHDLLKY EFDIEFDIPI TYPTTAPEIA > INFO_res: VPELDGKTAK YRGGKICLTD HFKPLWARNV PKFGLAHLAL GLGPWLAVEI > INFO_res: PDLIQKGVIQ HKATRRVVSE IPVLKTNAGP RDRELWVQRL KEEYQSLIRY > INFO_res: VENNKNADND WFRLESNKEG TRWFGKCWYI HDLLKYEFDI EFDIPITYPT > INFO_res: TAPEIAVPEL DGKTAKYRGG KICLTDHFKP LWARNVPKFG LAHLALGLGP > INFO_res: WLAVEIPDLI QKGVIQHKAT RRVVSEIPVL KTNAGPRDRE LWVQRLKEEY > INFO_res: QSLIRYVENN KNADNDWFRL ESNKEGTRWF GKCWYIHDLL KYEFDIEFDI > INFO_res: PITYPTTAPE IAVPELDGKT AKYRGGKICL TDHFKPLWAR NVPKFGLAHL > INFO_res: ALGLGPWLAV EIPDLIQKGV IQHK > INFO_res: > INFO_res: ALA THR ARG ARG VAL VAL SER GLU ILE PRO VAL LEU > INFO_res: LYS THR ASN ALA GLY PRO ARG ASP ARG GLU LEU TRP > INFO_res: VAL GLN ARG LEU LYS GLU GLU TYR GLN SER LEU ILE > INFO_res: ARG TYR VAL GLU ASN ASN LYS ASN ALA ASP ASN ASP > INFO_res: TRP PHE ARG LEU GLU SER ASN LYS GLU GLY THR ARG > INFO_res: TRP PHE GLY LYS CYS TRP TYR ILE HIS ASP LEU LEU > INFO_res: LYS TYR GLU PHE ASP ILE GLU PHE ASP ILE PRO ILE > INFO_res: THR TYR PRO THR THR ALA PRO GLU ILE ALA VAL PRO > INFO_res: GLU LEU ASP GLY LYS THR ALA LYS MSE TYR ARG GLY > INFO_res: GLY LYS ILE CYS LEU THR ASP HIS PHE LYS PRO LEU > INFO_res: TRP ALA ARG ASN VAL PRO LYS PHE GLY LEU ALA HIS > INFO_res: LEU MSE ALA LEU GLY LEU GLY PRO TRP LEU ALA VAL > INFO_res: GLU ILE PRO ASP LEU ILE GLN LYS GLY VAL ILE GLN > INFO_res: HIS LYS ALA THR ARG ARG VAL VAL SER GLU ILE PRO > INFO_res: VAL LEU LYS THR ASN ALA GLY PRO ARG ASP ARG GLU > INFO_res: LEU TRP VAL GLN ARG LEU LYS GLU GLU TYR GLN SER > INFO_res: LEU ILE ARG TYR VAL GLU ASN ASN LYS ASN ALA ASP > INFO_res: ASN ASP TRP PHE ARG LEU GLU SER ASN LYS GLU GLY > INFO_res: THR ARG TRP PHE GLY LYS CYS TRP TYR ILE HIS ASP > INFO_res: LEU LEU LYS TYR GLU PHE ASP ILE GLU PHE ASP ILE > INFO_res: PRO ILE THR TYR PRO THR THR ALA PRO GLU ILE ALA > INFO_res: VAL PRO GLU LEU ASP GLY LYS THR ALA LYS MSE TYR > INFO_res: ARG GLY GLY LYS ILE CYS LEU THR ASP HIS PHE LYS > INFO_res: PRO LEU TRP ALA ARG ASN VAL PRO LYS PHE GLY LEU > INFO_res: ALA HIS LEU MSE ALA LEU GLY LEU GLY PRO TRP LEU > INFO_res: ALA VAL GLU ILE PRO ASP LEU ILE GLN LYS GLY VAL > INFO_res: ILE GLN HIS LYS ALA THR ARG ARG VAL VAL SER GLU > INFO_res: ILE PRO VAL LEU LYS THR ASN ALA GLY PRO ARG ASP > INFO_res: ARG GLU LEU TRP VAL GLN ARG LEU LYS GLU GLU TYR > INFO_res: GLN SER LEU ILE ARG TYR VAL GLU ASN ASN LYS ASN > INFO_res: ALA ASP ASN ASP TRP PHE ARG LEU GLU SER ASN LYS > INFO_res: GLU GLY THR ARG TRP PHE GLY LYS CYS TRP TYR ILE > INFO_res: HIS ASP LEU LEU LYS TYR GLU PHE ASP ILE GLU PHE > INFO_res: ASP ILE PRO ILE THR TYR PRO THR THR ALA PRO GLU > INFO_res: ILE ALA VAL PRO GLU LEU ASP GLY LYS THR ALA LYS > INFO_res: MSE TYR ARG GLY GLY LYS ILE CYS LEU THR ASP HIS > INFO_res: PHE LYS PRO LEU TRP ALA ARG ASN VAL PRO LYS PHE > INFO_res: GLY LEU ALA HIS LEU MSE ALA LEU GLY LEU GLY PRO > INFO_res: TRP LEU ALA VAL GLU ILE PRO ASP LEU ILE GLN LYS > INFO_res: GLY VAL ILE GLN HIS LYS ALA THR ARG ARG VAL VAL > INFO_res: SER GLU ILE PRO VAL LEU LYS THR ASN ALA GLY PRO > INFO_res: ARG ASP ARG GLU LEU TRP VAL GLN ARG LEU LYS GLU > INFO_res: GLU TYR GLN SER LEU ILE ARG TYR VAL GLU ASN ASN > INFO_res: LYS ASN ALA ASP ASN ASP TRP PHE ARG LEU GLU SER > INFO_res: ASN LYS GLU GLY THR ARG TRP PHE GLY LYS CYS TRP > INFO_res: TYR ILE HIS ASP LEU LEU LYS TYR GLU PHE ASP ILE > INFO_res: GLU PHE ASP ILE PRO ILE THR TYR PRO THR THR ALA > INFO_res: PRO GLU ILE ALA VAL PRO GLU LEU ASP GLY LYS THR > INFO_res: ALA LYS MSE TYR ARG GLY GLY LYS ILE CYS LEU THR > INFO_res: ASP HIS PHE LYS PRO LEU TRP ALA ARG ASN VAL PRO > INFO_res: LYS PHE GLY LEU ALA HIS LEU MSE ALA LEU GLY LEU > INFO_res: GLY PRO TRP LEU ALA VAL GLU ILE PRO ASP LEU ILE > INFO_res: GLN LYS GLY VAL ILE GLN HIS LYS > INFO_res: > INFO_res: 40 ALA 40 ARG 28 ASN 36 ASP 8 CYS 16 GLN > INFO_res: 48 GLU 40 GLY 16 HIS 44 ILE 64 LEU 52 LYS > INFO_res: 24 PHE 40 PRO 12 SER 32 THR 24 TYR 24 TRP > INFO_res: 36 VAL 8 MSE > 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! ...