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 12-JAN-10 3LD7 > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF THE LIN0431 PROTEIN FROM LISTERIA > ReadCoordsPdb(): >> TITLE 2 INNOCUA, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET > ReadCoordsPdb(): >> TITLE 3 LKR112 > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) ReadCoordsPdb(): record with alternate data 'ATOM 59 CA BSER A 47', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 63 CB BSER A 47', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 65 OG BSER A 47', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 698 CA BVAL B 43', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 702 CB BVAL B 43', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 704 CG1BVAL B 43', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 706 CG2BVAL B 43', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 1445 CA BILE C 53', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 1449 CB BILE C 53', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 1451 CG1BILE C 53', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 1453 CG2BILE C 53', discarding it ReadCoordsPdb(): record with alternate data 'ATOM 1455 CD1BILE C 53', discarding it > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 2010 ATOM records read from file > ReadCoordsPdb(): --> 2010 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 2010 (1256 C, 0 H, 381 O, 358 N, 3 S, 0 Q, 12 Metals) > INFO_mol: # residues: 261 (Avg. mol. weight: 103.5) > INFO_mol: # -- M.W. : 27005.6 g/mol. (27.01 kD) Estimated RoG : 18.23 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 261 > INFO_mol: Radius of Gyration : 21.0210 angstroms > INFO_mol: Center of Masses: x_cm(42.561), y_cm(19.810), z_cm(17.756) > INFO_res: GDEVVAIISQ NGKVIREIPL TGHKGNEQFT IKGKGAQYNL EVDGERIRIK > INFO_res: EDNSPDQVGV KGWKSKAGDT IVCLPHKVFV EIKSTDEVVA IISQNGKVIR > INFO_res: EIPLTGHKGN EQFTIKGKGA QYNLEVDGER IRIKEDNSPD QVGVKGWKSK > INFO_res: AGDTIVCLPH KVFVEIKSTQ DEVVAIISQN GKVIREIPLT GHKGNEQFTI > INFO_res: KGKGAQYNLE VDGERIRIKE DNSPDQVGVK GWKSKAGDTI VCLPHKVFVE > INFO_res: IKSTQ > INFO_res: > INFO_res: GLY ASP GLU VAL VAL ALA ILE ILE SER GLN ASN GLY > INFO_res: LYS VAL ILE ARG GLU ILE PRO LEU THR GLY HIS LYS > INFO_res: GLY ASN GLU GLN PHE THR ILE LYS GLY LYS GLY ALA > INFO_res: GLN TYR ASN LEU MSE GLU VAL ASP GLY GLU ARG ILE > INFO_res: ARG ILE LYS GLU ASP ASN SER PRO ASP GLN VAL GLY > INFO_res: VAL LYS MSE GLY TRP LYS SER LYS ALA GLY ASP THR > INFO_res: ILE VAL CYS LEU PRO HIS LYS VAL PHE VAL GLU ILE > INFO_res: LYS SER THR ASP GLU VAL VAL ALA ILE ILE SER GLN > INFO_res: ASN GLY LYS VAL ILE ARG GLU ILE PRO LEU THR GLY > INFO_res: HIS LYS GLY ASN GLU GLN PHE THR ILE LYS GLY LYS > INFO_res: GLY ALA GLN TYR ASN LEU MSE GLU VAL ASP GLY GLU > INFO_res: ARG ILE ARG ILE LYS GLU ASP ASN SER PRO ASP GLN > INFO_res: VAL GLY VAL LYS MSE GLY TRP LYS SER LYS ALA GLY > INFO_res: ASP THR ILE VAL CYS LEU PRO HIS LYS VAL PHE VAL > INFO_res: GLU ILE LYS SER THR GLN ASP GLU VAL VAL ALA ILE > INFO_res: ILE SER GLN ASN GLY LYS VAL ILE ARG GLU ILE PRO > INFO_res: LEU THR GLY HIS LYS GLY ASN GLU GLN PHE THR ILE > INFO_res: LYS GLY LYS GLY ALA GLN TYR ASN LEU MSE GLU VAL > INFO_res: ASP GLY GLU ARG ILE ARG ILE LYS GLU ASP ASN SER > INFO_res: PRO ASP GLN VAL GLY VAL LYS MSE GLY TRP LYS SER > INFO_res: LYS ALA GLY ASP THR ILE VAL CYS LEU PRO HIS LYS > INFO_res: VAL PHE VAL GLU ILE LYS SER THR GLN > INFO_res: > INFO_res: 9 ALA 9 ARG 12 ASN 15 ASP 3 CYS 14 GLN > INFO_res: 21 GLU 28 GLY 6 HIS 27 ILE 9 LEU 30 LYS > INFO_res: 6 PHE 9 PRO 12 SER 12 THR 3 TYR 3 TRP > INFO_res: 27 VAL 6 MSE > INFO_res: DISULFIDE: ** NO INFO FOR DISULFIDES IN FILE > ===================================================================== > ReadCoordsPdb(): *** x-mer, 3 [3] 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! ...