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 `HR41_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 175 MET ALA ASP GLU ALA THR ARG ARG VAL VAL SER GLU ILE 1 > ReadCoordsPdb(): Counting models in file `HR41_R3Cons_em_bcr3.pdb'; Model: 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 > 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 HR41_R3Cons_em_bcr3.pdb MODEL 1 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 2878 ATOM records read from file > ReadCoordsPdb(): --> 2878 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 2878 (931 C, 1427 H, 256 O, 258 N, 6 S, 0 Q, 0 Metals) > INFO_mol: # residues: 175 (Avg. mol. weight: 117.3) > INFO_mol: # -- M.W. : 20521.9 g/mol. (20.52 kD) Estimated RoG : 15.66 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `HR41_R3Cons_em_bcr3.pdb' model #1, TOTAL RESIDUES: 175 > INFO_mol: Radius of Gyration : 18.4228 angstroms > INFO_mol: Center of Masses: x_cm(-8.248), y_cm(22.855), z_cm(-1.093) > INFO_res: MADEATRRVV SEIPVLKTNA GPRDRELWVQ RLKEEYQSLI RYVENNKNAD > INFO_res: NDWFRLESNK EGTRWFGKCW YIHDLLKYEF DIEFDIPITY PTTAPEIAVP > INFO_res: ELDGKTAKMY RGGKICLTDH FKPLWARNVP KFGLAHLMAL GLGPWLAVEI > INFO_res: PDLIQKGVIQ HKEKCNQLEH HHHHH > INFO_res: > INFO_res: MET ALA ASP GLU ALA THR ARG ARG VAL VAL SER GLU > INFO_res: ILE PRO VAL LEU LYS THR ASN ALA GLY PRO ARG ASP > INFO_res: ARG GLU LEU TRP VAL GLN ARG LEU LYS GLU GLU TYR > INFO_res: GLN SER LEU ILE ARG TYR VAL GLU ASN ASN LYS ASN > INFO_res: ALA ASP ASN ASP TRP PHE ARG LEU GLU SER ASN LYS > INFO_res: GLU GLY THR ARG TRP PHE GLY LYS CYS TRP TYR ILE > INFO_res: HIS ASP LEU LEU LYS TYR GLU PHE ASP ILE GLU PHE > INFO_res: ASP ILE PRO ILE THR TYR PRO THR THR ALA PRO GLU > INFO_res: ILE ALA VAL PRO GLU LEU ASP GLY LYS THR ALA LYS > INFO_res: MET TYR ARG GLY GLY LYS ILE CYS LEU THR ASP HIS > INFO_res: PHE LYS PRO LEU TRP ALA ARG ASN VAL PRO LYS PHE > INFO_res: GLY LEU ALA HIS LEU MET ALA LEU GLY LEU GLY PRO > INFO_res: TRP LEU ALA VAL GLU ILE PRO ASP LEU ILE GLN LYS > INFO_res: GLY VAL ILE GLN HIS LYS GLU LYS CYS ASN GLN LEU > INFO_res: GLU HIS HIS HIS HIS HIS HIS > INFO_res: > INFO_res: 11 ALA 10 ARG 8 ASN 10 ASP 3 CYS 5 GLN > INFO_res: 15 GLU 10 GLY 10 HIS 11 ILE 17 LEU 14 LYS > INFO_res: 3 MET 6 PHE 10 PRO 3 SER 8 THR 6 TYR > INFO_res: 6 TRP 9 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 364 ACO (dihedral) constraints read 3634 NOE-distance constraints (0 Ambiguous NOE/s) read 3998 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)? :