Running PDBSTAT from Linux Ayuda is on: /farm/software/PdbStat/PdbStat-5.9 (C) (C) Pdbstat -- A program to evaluate some statistics of macromolecules, (C) given the cartesian coordinates. (C) (C) (c) Copyright 1992-2013 Roberto Tejero and Gaetano T. Montelione (C) Center for Advanced Technology and Medicine (CABM) (C) Rutgers University (C) ** VERSION: 5.9-exp mar may 14 00:20:00 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 ...) 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 `SPR104_R3Cons_em_bcr3.pdb' opened for reading > ReadCoordsPdb(): >> EXPDTA NMR, 21 STRUCTURES > ReadCoordsPdb(): >> REMARK PdbStat -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > ReadCoordsPdb(): >> REMARK PdbStat -- PDB COORDINATES FOR TEMP_BCM_111.PDB, 20 MODEL/S TEMP_BCM_111.PDB > ReadCoordsPdb(): >> REMARK PdbStat -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > ReadCoordsPdb(): >> SEQRES 1 A 82 MET LYS LYS MET ALA GLU PHE THR PHE GLU ILE GLU GLU > ReadCoordsPdb(): Counting models in file `SPR104_R3Cons_em_bcr3.pdb'; Model: > ReadCoordsPdb(): After scanning there is(are) 20 model(s) > ReadCoordsPdb(): what model do you want [(1 to 20) or all] ?_ > ReadCoordsPdb(): I'm reading file SPR104_R3Cons_em_bcr3.pdb MODEL 1 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 2632 ATOM records read from file > ReadCoordsPdb(): --> 2632 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 2632 (852 C, 1282 H, 250 O, 240 N, 8 S, 0 Q, 0 Metals) > INFO_mol: # residues: 164 (Avg. mol. weight: 116.7) > INFO_mol: # -- M.W. : 19143.0 g/mol. (19.14 kD) Estimated RoG : 15.28 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `SPR104_R3Cons_em_bcr3.pdb' model #1, TOTAL RESIDUES: 164 > INFO_mol: Radius of Gyration : 16.3807 angstroms > INFO_mol: Center of Masses: x_cm(-0.065), y_cm(0.362), z_cm(1.869) > INFO_res: MKKMAEFTFE IEEHLLTLSE NEKGWTKEIN RVSFNGAPAK FDIRAWSPDH > INFO_res: TKMGKGITLS NEEFQTMVDA FKGNLEHHHH HHMKKMAEFT FEIEEHLLTL > INFO_res: SENEKGWTKE INRVSFNGAP AKFDIRAWSP DHTKMGKGIT LSNEEFQTMV > INFO_res: DAFKGNLEHH HHHH > INFO_res: > INFO_res: MET LYS LYS MET ALA GLU PHE THR PHE GLU ILE GLU > INFO_res: GLU HIS LEU LEU THR LEU SER GLU ASN GLU LYS GLY > INFO_res: TRP THR LYS GLU ILE ASN ARG VAL SER PHE ASN GLY > INFO_res: ALA PRO ALA LYS PHE ASP ILE ARG ALA TRP SER PRO > INFO_res: ASP HIS THR LYS MET GLY LYS GLY ILE THR LEU SER > INFO_res: ASN GLU GLU PHE GLN THR MET VAL ASP ALA PHE LYS > INFO_res: GLY ASN LEU GLU HIS HIS HIS HIS HIS HIS MET LYS > INFO_res: LYS MET ALA GLU PHE THR PHE GLU ILE GLU GLU HIS > INFO_res: LEU LEU THR LEU SER GLU ASN GLU LYS GLY TRP THR > INFO_res: LYS GLU ILE ASN ARG VAL SER PHE ASN GLY ALA PRO > INFO_res: ALA LYS PHE ASP ILE ARG ALA TRP SER PRO ASP HIS > INFO_res: THR LYS MET GLY LYS GLY ILE THR LEU SER ASN GLU > INFO_res: GLU PHE GLN THR MET VAL ASP ALA PHE LYS GLY ASN > INFO_res: LEU GLU HIS HIS HIS HIS HIS HIS > INFO_res: > INFO_res: 10 ALA 4 ARG 10 ASN 6 ASP 2 GLN 20 GLU > INFO_res: 10 GLY 16 HIS 8 ILE 10 LEU 16 LYS 8 MET > INFO_res: 12 PHE 4 PRO 8 SER 12 THR 4 TRP 4 VAL > INFO_res: DISULFIDE: ** NO INFO FOR DISULFIDES IN FILE > ===================================================================== > ReadCoordsPdb(): *** x-mer, 2 [2] chains PdbStat> > locate_file(): file `temp.mr' opened for reading 0 SANI-RDC constraints read 172 ACO (dihedral) constraints read 2204 NOE-distance constraints (0 Ambiguous NOE/s) read 160 CHEMICAL SHIFT constraints detected -- not worked out 2376 TOTAL constraints read PdbStat> > WRITER: Output file name ?:_ > WRITER: Coords, constraints, aco or sequence file? :_ > WRITER_constr: Output format (congen | discover | impact | disman | diana | xplor | cns | rosetta)? :