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 `SGR145_R3_em_bcr3.pdb' opened for reading > ReadCoordsPdb(): >> EXPDTA NMR, 21 STRUCTURES > ReadCoordsPdb(): >> REMARK PdbStat -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > ReadCoordsPdb(): >> REMARK PdbStat -- PDB COORDINATES FOR TEMP.PDB, 20 MODEL/S TEMP.PDB > ReadCoordsPdb(): >> REMARK PdbStat -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > ReadCoordsPdb(): >> SEQRES 1 A 202 MET TRP ASP GLU ARG PHE SER GLN SER GLU TYR VAL TYR 1 > ReadCoordsPdb(): Counting models in file `SGR145_R3_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 SGR145_R3_em_bcr3.pdb MODEL 1 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 3133 ATOM records read from file > ReadCoordsPdb(): --> 3133 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > =============================== INFO ================================ > INFO_mol: # atoms: 3133 (1007 C, 1552 H, 301 O, 269 N, 4 S, 0 Q, 0 Metals) > INFO_mol: # residues: 202 (Avg. mol. weight: 110.7) > INFO_mol: # -- M.W. : 22370.5 g/mol. (22.37 kD) Estimated RoG : 16.54 > INFO_mol: CenterMass() -- Working PDB model 1 in file, model no. 1 > INFO_mol: CenterMass() -- Molecule `SGR145_R3_em_bcr3.pdb' model #1, TOTAL RESIDUES: 202 > INFO_mol: Radius of Gyration : 19.6734 angstroms > INFO_mol: Center of Masses: x_cm(-0.634), y_cm(0.971), z_cm(2.333) > INFO_res: MWDERFSQSE YVYGTEPNDF LVSVANQIPQ GKILCLAEGE GRNACFLASL > INFO_res: GYEVTAVDQS SVGLAKAKQL AQEKGVKITT VQSNLADFDI VADAWEGIVS > INFO_res: IFCHLPSSLR QQLYPKVYQG LKPGGVFILE GFAPEQLQYN TGGPKDLDLL > INFO_res: PKLETLQSEL PSLNWLIANN LERNLDEGAY HQGKAALIQL LGQKLEHHHH > INFO_res: HH > INFO_res: > INFO_res: MET TRP ASP GLU ARG PHE SER GLN SER GLU TYR VAL > INFO_res: TYR GLY THR GLU PRO ASN ASP PHE LEU VAL SER VAL > INFO_res: ALA ASN GLN ILE PRO GLN GLY LYS ILE LEU CYS LEU > INFO_res: ALA GLU GLY GLU GLY ARG ASN ALA CYS PHE LEU ALA > INFO_res: SER LEU GLY TYR GLU VAL THR ALA VAL ASP GLN SER > INFO_res: SER VAL GLY LEU ALA LYS ALA LYS GLN LEU ALA GLN > INFO_res: GLU LYS GLY VAL LYS ILE THR THR VAL GLN SER ASN > INFO_res: LEU ALA ASP PHE ASP ILE VAL ALA ASP ALA TRP GLU > INFO_res: GLY ILE VAL SER ILE PHE CYS HIS LEU PRO SER SER > INFO_res: LEU ARG GLN GLN LEU TYR PRO LYS VAL TYR GLN GLY > INFO_res: LEU LYS PRO GLY GLY VAL PHE ILE LEU GLU GLY PHE > INFO_res: ALA PRO GLU GLN LEU GLN TYR ASN THR GLY GLY PRO > INFO_res: LYS ASP LEU ASP LEU LEU PRO LYS LEU GLU THR LEU > INFO_res: GLN SER GLU LEU PRO SER LEU ASN TRP LEU ILE ALA > INFO_res: ASN ASN LEU GLU ARG ASN LEU ASP GLU GLY ALA TYR > INFO_res: HIS GLN GLY LYS ALA ALA LEU ILE GLN LEU LEU GLY > INFO_res: GLN LYS LEU GLU HIS HIS HIS HIS HIS HIS > INFO_res: > INFO_res: 16 ALA 4 ARG 9 ASN 9 ASP 3 CYS 16 GLN > INFO_res: 15 GLU 17 GLY 8 HIS 9 ILE 28 LEU 11 LYS > INFO_res: 1 MET 7 PHE 9 PRO 12 SER 6 THR 7 TYR > INFO_res: 3 TRP 12 VAL > INFO_res: DISULFIDE: ** NO INFO FOR DISULFIDES IN FILE > ===================================================================== > ReadCoordsPdb(): *** monomer, 1 [1] chains *** PdbStat> > locate_file(): file `temp.mr' opened for reading 200 SANI-RDC constraints read 288 ACO (dihedral) constraints read 1132 NOE-distance constraints (0 Ambiguous NOE/s) read 1620 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)? :