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 `MRR110B_NMR_em_bcr3.pdb' opened for reading > ReadCoordsPdb(): >> HEADER DNA BINDING PROTEIN 30-JUN-08 2K5V > ReadCoordsPdb(): >> TITLE SOLUTION NMR STRUCTURE OF THE SECOND OB-FOLD DOMAIN OF > ReadCoordsPdb(): >> TITLE 2 REPLICATION PROTEIN A FROM METHANOCOCCUS MARIPALUDIS. > ReadCoordsPdb(): >> TITLE 3 NORTHEAST STRUCTURAL GENOMICS TARGET MRR110B. > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): Counting models in file `MRR110B_NMR_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 MRR110B_NMR_em_bcr3.pdb MODEL 1 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 1527 ATOM records read from file > ReadCoordsPdb(): --> 1527 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 1527 (481 C, 769 H, 152 O, 123 N, 2 S, 0 Q, 0 Metals) > INFO_mol: # residues: 98 (Avg. mol. weight: 109.9) > INFO_mol: # -- M.W. : 10771.1 g/mol. (10.77 kD) Estimated RoG : 12.56 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `MRR110B_NMR_em_bcr3.pdb' model #1, TOTAL RESIDUES: 98 > INFO_mol: Radius of Gyration : 13.6631 angstroms > INFO_mol: Center of Masses: x_cm(-0.861), y_cm(-0.536), z_cm(0.419) > INFO_res: MNYKISELMP NLSGTINAEV VAAYPKKEFS RKDGTKGQLK SLFLKDDTGS > INFO_res: IRGTLWNELA DFEVKKGDIA EVSGYVKQGY SGLEISVDNI GIIEKSLE > INFO_res: > INFO_res: MET ASN TYR LYS ILE SER GLU LEU MET PRO ASN LEU > INFO_res: SER GLY THR ILE ASN ALA GLU VAL VAL ALA ALA TYR > INFO_res: PRO LYS LYS GLU PHE SER ARG LYS ASP GLY THR LYS > INFO_res: GLY GLN LEU LYS SER LEU PHE LEU LYS ASP ASP THR > INFO_res: GLY SER ILE ARG GLY THR LEU TRP ASN GLU LEU ALA > INFO_res: ASP PHE GLU VAL LYS LYS GLY ASP ILE ALA GLU VAL > INFO_res: SER GLY TYR VAL LYS GLN GLY TYR SER GLY LEU GLU > INFO_res: ILE SER VAL ASP ASN ILE GLY ILE ILE GLU LYS SER > INFO_res: LEU GLU > INFO_res: > INFO_res: 5 ALA 2 ARG 5 ASN 6 ASP 2 GLN 9 GLU > INFO_res: 10 GLY 8 ILE 9 LEU 11 LYS 2 MET 3 PHE > INFO_res: 2 PRO 9 SER 4 THR 4 TYR 1 TRP 6 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 125 ACO (dihedral) constraints read 1792 NOE-distance constraints (0 Ambiguous NOE/s) read 1917 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)? :