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 `CTR107_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 166 MET ASP PHE GLU CYS GLN PHE VAL CYS GLU LEU LYS GLU 1 > ReadCoordsPdb(): Counting models in file `CTR107_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 CTR107_R3Cons_em_bcr3.pdb MODEL 1 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 2487 ATOM records read from file > ReadCoordsPdb(): --> 2487 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 2487 (813 C, 1210 H, 248 O, 209 N, 7 S, 0 Q, 0 Metals) > INFO_mol: # residues: 166 (Avg. mol. weight: 109.1) > INFO_mol: # -- M.W. : 18103.8 g/mol. (18.10 kD) Estimated RoG : 15.35 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `CTR107_R3Cons_em_bcr3.pdb' model #1, TOTAL RESIDUES: 166 > INFO_mol: Radius of Gyration : 16.1351 angstroms > INFO_mol: Center of Masses: x_cm(-1.581), y_cm(-1.516), z_cm(6.171) > INFO_res: MDFECQFVCE LKELAPVPAL LIRTQTAMSE LGSLFEAGYH DILQLLAGQG > INFO_res: KSPSGPPFAR YFGMSAGTFE VEFGFPVEGG VEGSGRVVTG LTPSGKAASS > INFO_res: LYIGPYGEIE AVYDALMKWV DDNGFDLSGE AYEIYLDNPA ETAPDQLRTR > INFO_res: VSLMLHESLE HHHHHH > INFO_res: > INFO_res: MET ASP PHE GLU CYS GLN PHE VAL CYS GLU LEU LYS > INFO_res: GLU LEU ALA PRO VAL PRO ALA LEU LEU ILE ARG THR > INFO_res: GLN THR ALA MET SER GLU LEU GLY SER LEU PHE GLU > INFO_res: ALA GLY TYR HIS ASP ILE LEU GLN LEU LEU ALA GLY > INFO_res: GLN GLY LYS SER PRO SER GLY PRO PRO PHE ALA ARG > INFO_res: TYR PHE GLY MET SER ALA GLY THR PHE GLU VAL GLU > INFO_res: PHE GLY PHE PRO VAL GLU GLY GLY VAL GLU GLY SER > INFO_res: GLY ARG VAL VAL THR GLY LEU THR PRO SER GLY LYS > INFO_res: ALA ALA SER SER LEU TYR ILE GLY PRO TYR GLY GLU > INFO_res: ILE GLU ALA VAL TYR ASP ALA LEU MET LYS TRP VAL > INFO_res: ASP ASP ASN GLY PHE ASP LEU SER GLY GLU ALA TYR > INFO_res: GLU ILE TYR LEU ASP ASN PRO ALA GLU THR ALA PRO > INFO_res: ASP GLN LEU ARG THR ARG VAL SER LEU MET LEU HIS > INFO_res: GLU SER LEU GLU HIS HIS HIS HIS HIS HIS > INFO_res: > INFO_res: 14 ALA 5 ARG 2 ASN 8 ASP 2 CYS 5 GLN > INFO_res: 16 GLU 18 GLY 8 HIS 5 ILE 18 LEU 4 LYS > INFO_res: 5 MET 9 PHE 10 PRO 12 SER 7 THR 7 TYR > INFO_res: 1 TRP 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 687 ACO (dihedral) constraints read 1210 NOE-distance constraints (0 Ambiguous NOE/s) read 1897 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)? :