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 31-MAR-10 3MER > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF THE METHYLTRANSFERASE SLR1183 FROM > ReadCoordsPdb(): >> TITLE 2 SYNECHOCYSTIS SP. PCC 6803, NORTHEAST STRUCTURAL GENOMICS > ReadCoordsPdb(): >> TITLE 3 CONSORTIUM TARGET SGR145 > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 2656 ATOM records read from file > ReadCoordsPdb(): --> 2656 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 2656 (1700 C, 0 H, 506 O, 444 N, 6 S, 0 Q, 0 Metals) > INFO_mol: # residues: 346 (Avg. mol. weight: 100.9) > INFO_mol: # -- M.W. : 34924.6 g/mol. (34.92 kD) Estimated RoG : 20.29 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 346 > INFO_mol: Radius of Gyration : 23.2855 angstroms > INFO_mol: Center of Masses: x_cm(-0.006), y_cm(2.253), z_cm(4.879) > INFO_res: EPNDFLVSVA NQIPQGKILC LAEGEGRNAC FLASLGYEVT AVDQSSVGLA > INFO_res: KAKQLAQEKG VKITTVQSNL ADFDIVADAW EGIVSIFCHL PSSLRQQLYP > INFO_res: KVYQGLKPGG VFILEGFAPE QLQYNTGGPK DLDLLPKLET LQSELPSLNW > INFO_res: LIANNLERNK AALIQLLGQK LEHEPNDFLV SVANQIPQGK ILCLAEGEGR > INFO_res: NACFLASLGY EVTAVDQSSV GLAKAKQLAQ EKGVKITTVQ SNLADFDIVA > INFO_res: DAWEGIVSIF CHLPSSLRQQ LYPKVYQGLK PGGVFILEGF APEQLQYNTG > INFO_res: GPKDLDLLPK LETLQSELPS LNWLIANNLE RNKAALIQLL GQKLEH > INFO_res: > INFO_res: GLU PRO ASN ASP PHE LEU VAL SER VAL ALA ASN GLN > INFO_res: ILE PRO GLN GLY LYS ILE LEU CYS LEU ALA GLU GLY > INFO_res: GLU GLY ARG ASN ALA CYS PHE LEU ALA SER LEU GLY > INFO_res: TYR GLU VAL THR ALA VAL ASP GLN SER SER VAL GLY > INFO_res: LEU ALA LYS ALA LYS GLN LEU ALA GLN GLU LYS GLY > INFO_res: VAL LYS ILE THR THR VAL GLN SER ASN LEU ALA ASP > INFO_res: PHE ASP ILE VAL ALA ASP ALA TRP GLU GLY ILE VAL > INFO_res: SER ILE PHE CYS HIS LEU PRO SER SER LEU ARG GLN > INFO_res: GLN LEU TYR PRO LYS VAL TYR GLN GLY LEU LYS PRO > INFO_res: GLY GLY VAL PHE ILE LEU GLU GLY PHE ALA PRO GLU > INFO_res: GLN LEU GLN TYR ASN THR GLY GLY PRO LYS ASP LEU > INFO_res: ASP LEU LEU PRO LYS LEU GLU THR LEU GLN SER GLU > INFO_res: LEU PRO SER LEU ASN TRP LEU ILE ALA ASN ASN LEU > INFO_res: GLU ARG ASN LYS ALA ALA LEU ILE GLN LEU LEU GLY > INFO_res: GLN LYS LEU GLU HIS GLU PRO ASN ASP PHE LEU VAL > INFO_res: SER VAL ALA ASN GLN ILE PRO GLN GLY LYS ILE LEU > INFO_res: CYS LEU ALA GLU GLY GLU GLY ARG ASN ALA CYS PHE > INFO_res: LEU ALA SER LEU GLY TYR GLU VAL THR ALA VAL ASP > INFO_res: GLN SER SER VAL GLY LEU ALA LYS ALA LYS GLN LEU > INFO_res: ALA GLN GLU LYS GLY VAL LYS ILE THR THR VAL GLN > INFO_res: SER ASN LEU ALA ASP PHE ASP ILE VAL ALA ASP ALA > INFO_res: TRP GLU GLY ILE VAL SER ILE PHE CYS HIS LEU PRO > INFO_res: SER SER LEU ARG GLN GLN LEU TYR PRO LYS VAL TYR > INFO_res: GLN GLY LEU LYS PRO GLY GLY VAL PHE ILE LEU GLU > INFO_res: GLY PHE ALA PRO GLU GLN LEU GLN TYR ASN THR GLY > INFO_res: GLY PRO LYS ASP LEU ASP LEU LEU PRO LYS LEU GLU > INFO_res: THR LEU GLN SER GLU LEU PRO SER LEU ASN TRP LEU > INFO_res: ILE ALA ASN ASN LEU GLU ARG ASN LYS ALA ALA LEU > INFO_res: ILE GLN LEU LEU GLY GLN LYS LEU GLU HIS > INFO_res: > INFO_res: 30 ALA 6 ARG 18 ASN 14 ASP 6 CYS 28 GLN > INFO_res: 24 GLU 28 GLY 4 HIS 18 ILE 54 LEU 22 LYS > INFO_res: 12 PHE 18 PRO 20 SER 10 THR 8 TYR 4 TRP > INFO_res: 22 VAL > INFO_res: DISULFIDE: ** NO INFO FOR DISULFIDES IN FILE > ===================================================================== > ReadCoordsPdb(): *** x-mer, 2 [2] 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! ...