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 23-MAR-10 3MA5 > ReadCoordsPdb(): >> TITLE CRYSTAL STRUCTURE OF THE TETRATRICOPEPTIDE REPEAT DOMAIN > ReadCoordsPdb(): >> TITLE 2 PROTEIN Q2S6C5_SALRD FROM SALINIBACTER RUBER. NORTHEAST > ReadCoordsPdb(): >> TITLE 3 STRUCTURAL GENOMICS CONSORTIUM TARGET SRR115C. > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): After scanning there is(are) 1 model(s) > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 2704 ATOM records read from file > ReadCoordsPdb(): --> 2704 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 2704 (1685 C, 0 H, 568 O, 451 N, 0 S, 0 Q, 0 Metals) > INFO_mol: # residues: 337 (Avg. mol. weight: 105.8) > INFO_mol: # -- M.W. : 35642.2 g/mol. (35.64 kD) Estimated RoG : 20.09 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `temp_bcm_111.pdb' model #1, TOTAL RESIDUES: 337 > INFO_mol: Radius of Gyration : 23.6961 angstroms > INFO_mol: Center of Masses: x_cm(-12.975), y_cm(-26.418), z_cm(-4.169) > INFO_res: EDPFTRYALA QEHLKHDNAS RALALFEELV ETDPDYVGTY YHLGKLYERL > INFO_res: DRTDDAIDTY AQGIEVAREE GTQKDLSELQ DAKLKAEGLE EDPFTRYALA > INFO_res: QEHLKHDNAS RALALFEELV ETDPDYVGTY YHLGKLYERL DRTDDAIDTY > INFO_res: AQGIEVAREE GTQKDLSELQ DAKLKAEGLE DPFTRYALAQ EHLKHDNASR > INFO_res: ALALFEELVE TDPDYVGTYY HLGKLYERLD RTDDAIDTYA QGIEVAREEG > INFO_res: TQKDLSELQD AKLKAEGLES RALALFEELV ETDPDYVGTY YHLGKLYERL > INFO_res: DRTDDAIDTY AQGIEVAREE GTQKDLSELQ DAKLKAE > INFO_res: > INFO_res: GLU ASP PRO PHE THR ARG TYR ALA LEU ALA GLN GLU > INFO_res: HIS LEU LYS HIS ASP ASN ALA SER ARG ALA LEU ALA > INFO_res: LEU PHE GLU GLU LEU VAL GLU THR ASP PRO ASP TYR > INFO_res: VAL GLY THR TYR TYR HIS LEU GLY LYS LEU TYR GLU > INFO_res: ARG LEU ASP ARG THR ASP ASP ALA ILE ASP THR TYR > INFO_res: ALA GLN GLY ILE GLU VAL ALA ARG GLU GLU GLY THR > INFO_res: GLN LYS ASP LEU SER GLU LEU GLN ASP ALA LYS LEU > INFO_res: LYS ALA GLU GLY LEU GLU GLU ASP PRO PHE THR ARG > INFO_res: TYR ALA LEU ALA GLN GLU HIS LEU LYS HIS ASP ASN > INFO_res: ALA SER ARG ALA LEU ALA LEU PHE GLU GLU LEU VAL > INFO_res: GLU THR ASP PRO ASP TYR VAL GLY THR TYR TYR HIS > INFO_res: LEU GLY LYS LEU TYR GLU ARG LEU ASP ARG THR ASP > INFO_res: ASP ALA ILE ASP THR TYR ALA GLN GLY ILE GLU VAL > INFO_res: ALA ARG GLU GLU GLY THR GLN LYS ASP LEU SER GLU > INFO_res: LEU GLN ASP ALA LYS LEU LYS ALA GLU GLY LEU GLU > INFO_res: ASP PRO PHE THR ARG TYR ALA LEU ALA GLN GLU HIS > INFO_res: LEU LYS HIS ASP ASN ALA SER ARG ALA LEU ALA LEU > INFO_res: PHE GLU GLU LEU VAL GLU THR ASP PRO ASP TYR VAL > INFO_res: GLY THR TYR TYR HIS LEU GLY LYS LEU TYR GLU ARG > INFO_res: LEU ASP ARG THR ASP ASP ALA ILE ASP THR TYR ALA > INFO_res: GLN GLY ILE GLU VAL ALA ARG GLU GLU GLY THR GLN > INFO_res: LYS ASP LEU SER GLU LEU GLN ASP ALA LYS LEU LYS > INFO_res: ALA GLU GLY LEU GLU SER ARG ALA LEU ALA LEU PHE > INFO_res: GLU GLU LEU VAL GLU THR ASP PRO ASP TYR VAL GLY > INFO_res: THR TYR TYR HIS LEU GLY LYS LEU TYR GLU ARG LEU > INFO_res: ASP ARG THR ASP ASP ALA ILE ASP THR TYR ALA GLN > INFO_res: GLY ILE GLU VAL ALA ARG GLU GLU GLY THR GLN LYS > INFO_res: ASP LEU SER GLU LEU GLN ASP ALA LYS LEU LYS ALA > INFO_res: GLU > INFO_res: > INFO_res: 37 ALA 19 ARG 3 ASN 38 ASP 15 GLN 44 GLU > INFO_res: 19 GLY 10 HIS 8 ILE 45 LEU 19 LYS 7 PHE > INFO_res: 7 PRO 8 SER 23 THR 23 TYR 12 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! ...