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 `SR478_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 80 MET SER GLU LEU PHE SER VAL PRO TYR PHE ILE GLU ASN > ReadCoordsPdb(): Counting models in file `SR478_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 SR478_R3Cons_em_bcr3.pdb MODEL 1 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 2660 ATOM records read from file > ReadCoordsPdb(): --> 2660 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 2660 (842 C, 1316 H, 248 O, 248 N, 6 S, 0 Q, 0 Metals) > INFO_mol: # residues: 160 (Avg. mol. weight: 119.2) > INFO_mol: # -- M.W. : 19073.1 g/mol. (19.07 kD) Estimated RoG : 15.14 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `SR478_R3Cons_em_bcr3.pdb' model #1, TOTAL RESIDUES: 160 > INFO_mol: Radius of Gyration : 19.1105 angstroms > INFO_mol: Center of Masses: x_cm(15.104), y_cm(15.329), z_cm(24.382) > INFO_res: MSELFSVPYF IENLKQHIEM NQSEDKIHAM NSYYRSVVST LVQDQLTKNA > INFO_res: VVLKRIQHLD EAYNKVKRGE SKLEHHHHHH MSELFSVPYF IENLKQHIEM > INFO_res: NQSEDKIHAM NSYYRSVVST LVQDQLTKNA VVLKRIQHLD EAYNKVKRGE > INFO_res: SKLEHHHHHH > INFO_res: > INFO_res: MET SER GLU LEU PHE SER VAL PRO TYR PHE ILE GLU > INFO_res: ASN LEU LYS GLN HIS ILE GLU MET ASN GLN SER GLU > INFO_res: ASP LYS ILE HIS ALA MET ASN SER TYR TYR ARG SER > INFO_res: VAL VAL SER THR LEU VAL GLN ASP GLN LEU THR LYS > INFO_res: ASN ALA VAL VAL LEU LYS ARG ILE GLN HIS LEU ASP > INFO_res: GLU ALA TYR ASN LYS VAL LYS ARG GLY GLU SER LYS > INFO_res: LEU GLU HIS HIS HIS HIS HIS HIS MET SER GLU LEU > INFO_res: PHE SER VAL PRO TYR PHE ILE GLU ASN LEU LYS GLN > INFO_res: HIS ILE GLU MET ASN GLN SER GLU ASP LYS ILE HIS > INFO_res: ALA MET ASN SER TYR TYR ARG SER VAL VAL SER THR > INFO_res: LEU VAL GLN ASP GLN LEU THR LYS ASN ALA VAL VAL > INFO_res: LEU LYS ARG ILE GLN HIS LEU ASP GLU ALA TYR ASN > INFO_res: LYS VAL LYS ARG GLY GLU SER LYS LEU GLU HIS HIS > INFO_res: HIS HIS HIS HIS > INFO_res: > INFO_res: 6 ALA 6 ARG 10 ASN 6 ASP 10 GLN 14 GLU > INFO_res: 2 GLY 18 HIS 8 ILE 14 LEU 14 LYS 6 MET > INFO_res: 4 PHE 2 PRO 14 SER 4 THR 8 TYR 14 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 102 SANI-RDC constraints read 192 ACO (dihedral) constraints read 1812 NOE-distance constraints (0 Ambiguous NOE/s) read 2106 TOTAL constraints read ** WARNING ** _NOT_ all the constraints matched sequence ** WARNING ** type 'see noe remo' to see not matched ** WARNING ** _NOT_ all the constraints matched sequence ** WARNING ** type 'see rdc remo' to see not matched PdbStat> > WRITER: Output file name ?:_ > WRITER: Coords, constraints, aco or sequence file? :_ > WRITER_constr: Output format (congen | discover | impact | disman | diana | xplor | cns | rosetta)? :