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 `STR65_R3Cons_em_bcr3.pdb' opened for reading > ReadCoordsPdb(): >> EXPDTA NMR, 19 STRUCTURES > ReadCoordsPdb(): >> REMARK PdbStat -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > ReadCoordsPdb(): >> REMARK PdbStat -- PDB COORDINATES FOR TEMP_BCM_111.PDB, 18 MODEL/S TEMP_BCM_111.PDB > ReadCoordsPdb(): >> REMARK PdbStat -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > ReadCoordsPdb(): >> SEQRES 1 A 109 VAL ASN PHE LYS ASP LYS SER MET PRO THR ALA ILE GLU 1 > ReadCoordsPdb(): Counting models in file `STR65_R3Cons_em_bcr3.pdb'; Model: 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 > ReadCoordsPdb(): After scanning there is(are) 18 model(s) > ReadCoordsPdb(): what model do you want [(1 to 18) or all] ?_ > ReadCoordsPdb(): I'm reading file STR65_R3Cons_em_bcr3.pdb MODEL 1 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 1700 ATOM records read from file > ReadCoordsPdb(): --> 1700 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 1700 (543 C, 848 H, 164 O, 141 N, 4 S, 0 Q, 0 Metals) > INFO_mol: # residues: 109 (Avg. mol. weight: 111.0) > INFO_mol: # -- M.W. : 12103.6 g/mol. (12.10 kD) Estimated RoG : 13.08 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `STR65_R3Cons_em_bcr3.pdb' model #1, TOTAL RESIDUES: 109 > INFO_mol: Radius of Gyration : 13.3649 angstroms > INFO_mol: Center of Masses: x_cm(15.908), y_cm(15.106), z_cm(-24.782) > INFO_res: VNFKDKSMPT AIEKALDFIG GMNTSASVPH SMDESTAKGI LKYLHDLGVP > INFO_res: VSPEVVVARG EQEGWNPEFT KKVAGWAEKV ASGNRILIKN PEYFSTYMQE > INFO_res: QLKELVLEH > INFO_res: > INFO_res: VAL ASN PHE LYS ASP LYS SER MET PRO THR ALA ILE > INFO_res: GLU LYS ALA LEU ASP PHE ILE GLY GLY MET ASN THR > INFO_res: SER ALA SER VAL PRO HIS SER MET ASP GLU SER THR > INFO_res: ALA LYS GLY ILE LEU LYS TYR LEU HIS ASP LEU GLY > INFO_res: VAL PRO VAL SER PRO GLU VAL VAL VAL ALA ARG GLY > INFO_res: GLU GLN GLU GLY TRP ASN PRO GLU PHE THR LYS LYS > INFO_res: VAL ALA GLY TRP ALA GLU LYS VAL ALA SER GLY ASN > INFO_res: ARG ILE LEU ILE LYS ASN PRO GLU TYR PHE SER THR > INFO_res: TYR MET GLN GLU GLN LEU LYS GLU LEU VAL LEU GLU > INFO_res: HIS > INFO_res: > INFO_res: 8 ALA 2 ARG 5 ASN 4 ASP 3 GLN 11 GLU > INFO_res: 8 GLY 3 HIS 5 ILE 8 LEU 10 LYS 4 MET > INFO_res: 4 PHE 6 PRO 8 SER 5 THR 3 TYR 2 TRP > INFO_res: 10 VAL > INFO_res: DISULFIDE: ** NO INFO FOR DISULFIDES IN FILE > ===================================================================== > ReadCoordsPdb(): *** monomer, 1 [1] chains *** PdbStat> > locate_file(): file `temp.mr' opened for reading 0 SANI-RDC constraints read 128 ACO (dihedral) constraints read 1784 NOE-distance constraints (0 Ambiguous NOE/s) read 1912 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)? :