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 `DRR147D_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 155 MET GLY GLU THR VAL VAL ARG ASP ALA VAL THR ILE GLY 1 > ReadCoordsPdb(): Counting models in file `DRR147D_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(): Reading *all* models in file DRR147D_R3Cons_em_bcr3.pdb > ReadCoordsPdb(): Reading a total of (18) models in file > ReadCoordsPdb(): I'm reading!, model 0 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 43902 ATOM records read from file > ReadCoordsPdb(): --> 43902 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > ReadCoordsPdb(): ** monomer, 1 [1] chains ** PdbStat> > RMSD_coords : Reference structure (1-18) or (average) ?_ > do_average_coords(): Making average for heavy atoms > do_average_coords(): Calculating center of masses > do_average_coords(): Calling optimal rotation for heavy onto model 1 > do_average_coords(): Calc. average coordinates heavy > RMSD_coords : File name for RMSDs (def. `rmsd.pdbstat')?_ : > Kabsch RMSD of heavy atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 1 is: 2.251 > Kabsch RMSD of heavy atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 2 is: 3.682 > Kabsch RMSD of heavy atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 3 is: 3.325 > Kabsch RMSD of heavy atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 4 is: 2.863 > Kabsch RMSD of heavy atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 5 is: 4.129 > Kabsch RMSD of heavy atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 6 is: 2.801 > Kabsch RMSD of heavy atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 7 is: 4.053 > Kabsch RMSD of heavy atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 8 is: 2.744 > Kabsch RMSD of heavy atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 9 is: 3.347 > Kabsch RMSD of heavy atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 10 is: 3.092 > Kabsch RMSD of heavy atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 11 is: 3.144 > Kabsch RMSD of heavy atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 12 is: 2.398 > Kabsch RMSD of heavy atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 13 is: 3.361 > Kabsch RMSD of heavy atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 14 is: 3.769 > Kabsch RMSD of heavy atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 15 is: 3.007 > Kabsch RMSD of heavy atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 16 is: 1.856 (*) > Kabsch RMSD of heavy atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 17 is: 3.610 > Kabsch RMSD of heavy atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 18 is: 4.598 > > Kabsch RMSD statistics for 18 structures: > Mean RMSD using as refer. str. `average' for res.[4..23],[63..70],[73..78],[90..97],[100..112],[116..124],[135..146], is: 3.224 > Range of RMSD values to reference struct. is 1.856 to 4.598 PdbStat> > RMSD_coords : Reference structure (1-18) or (average) ?_ > do_average_coords(): Making average for backbone atoms > do_average_coords(): Calculating center of masses > do_average_coords(): Calling optimal rotation for backbone onto model 1 > do_average_coords(): Calc. average coordinates backbone > RMSD_coords : File name for RMSDs (def. `rmsd.pdbstat')?_ : > Kabsch RMSD of backbone atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 1 is: 1.644 > Kabsch RMSD of backbone atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 2 is: 3.275 > Kabsch RMSD of backbone atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 3 is: 3.084 > Kabsch RMSD of backbone atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 4 is: 2.218 > Kabsch RMSD of backbone atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 5 is: 3.892 > Kabsch RMSD of backbone atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 6 is: 2.507 > Kabsch RMSD of backbone atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 7 is: 3.799 > Kabsch RMSD of backbone atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 8 is: 2.336 > Kabsch RMSD of backbone atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 9 is: 2.766 > Kabsch RMSD of backbone atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 10 is: 2.744 > Kabsch RMSD of backbone atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 11 is: 2.685 > Kabsch RMSD of backbone atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 12 is: 1.804 > Kabsch RMSD of backbone atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 13 is: 3.075 > Kabsch RMSD of backbone atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 14 is: 3.700 > Kabsch RMSD of backbone atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 15 is: 2.716 > Kabsch RMSD of backbone atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 16 is: 1.412 (*) > Kabsch RMSD of backbone atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 17 is: 3.255 > Kabsch RMSD of backbone atoms in res. *[4..23],*[63..70],*[73..78],*[90..97],*[100..112],*[116..124],*[135..146],for model 18 is: 4.421 > > Kabsch RMSD statistics for 18 structures: > Mean RMSD using as refer. str. `average' for res.[4..23],[63..70],[73..78],[90..97],[100..112],[116..124],[135..146], is: 2.852 > Range of RMSD values to reference struct. is 1.412 to 4.421 PdbStat> > WRITER: Output file name ?:_ > WRITER: Coords, constraints, aco or sequence file? :_ > WRITER: ... backbone, heavy, full set? (back/heavy/all/select): > WRITER: What model ?_ : > WRITER: -- All models to be written > COORD_writer: Format (pdb/congen/RasMol) ? : PdbStat> PdbStat> *END* of program detected, BYE! ...