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_NMR_em_bcr3.pdb' opened for reading > ReadCoordsPdb(): >> HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 31-MAR-10 2KW5 > ReadCoordsPdb(): >> TITLE SOLUTION NMR STRUCTURE OF THE SLR1183 PROTEIN FROM > ReadCoordsPdb(): >> TITLE 2 SYNECHOCYSTIS SP. PCC 6803, NORTHEAST STRUCTURAL GENOMICS > ReadCoordsPdb(): >> TITLE 3 CONSORTIUM TARGET SGR145 > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): Counting models in file `SGR145_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(): Reading *all* models in file SGR145_NMR_em_bcr3.pdb > ReadCoordsPdb(): Reading a total of (20) models in file > ReadCoordsPdb(): I'm reading!, model 0 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 62820 ATOM records read from file > ReadCoordsPdb(): --> 62820 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 (1-20) 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. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 1 is: 1.186 > Kabsch RMSD of heavy atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 2 is: 1.123 > Kabsch RMSD of heavy atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 3 is: 1.257 > Kabsch RMSD of heavy atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 4 is: 1.269 > Kabsch RMSD of heavy atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 5 is: 1.076 (*) > Kabsch RMSD of heavy atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 6 is: 1.481 > Kabsch RMSD of heavy atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 7 is: 1.199 > Kabsch RMSD of heavy atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 8 is: 1.184 > Kabsch RMSD of heavy atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 9 is: 1.235 > Kabsch RMSD of heavy atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 10 is: 1.181 > Kabsch RMSD of heavy atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 11 is: 1.191 > Kabsch RMSD of heavy atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 12 is: 1.126 > Kabsch RMSD of heavy atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 13 is: 1.120 > Kabsch RMSD of heavy atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 14 is: 1.181 > Kabsch RMSD of heavy atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 15 is: 1.246 > Kabsch RMSD of heavy atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 16 is: 1.187 > Kabsch RMSD of heavy atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 17 is: 1.286 > Kabsch RMSD of heavy atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 18 is: 1.677 > Kabsch RMSD of heavy atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 19 is: 1.750 > Kabsch RMSD of heavy atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 20 is: 1.310 > > Kabsch RMSD statistics for 20 structures: > Mean RMSD using as refer. str. `average' for res.[21..36],[42..82],[84..139],[147..175],[184..195], is: 1.263 > Range of RMSD values to reference struct. is 1.076 to 1.750 PdbStat> > RMSD_coords : Reference structure (1-20) 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. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 1 is: 0.845 > Kabsch RMSD of backbone atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 2 is: 0.785 > Kabsch RMSD of backbone atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 3 is: 0.921 > Kabsch RMSD of backbone atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 4 is: 0.890 > Kabsch RMSD of backbone atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 5 is: 0.721 > Kabsch RMSD of backbone atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 6 is: 1.122 > Kabsch RMSD of backbone atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 7 is: 0.860 > Kabsch RMSD of backbone atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 8 is: 0.801 > Kabsch RMSD of backbone atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 9 is: 0.867 > Kabsch RMSD of backbone atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 10 is: 0.750 > Kabsch RMSD of backbone atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 11 is: 0.794 > Kabsch RMSD of backbone atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 12 is: 0.824 > Kabsch RMSD of backbone atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 13 is: 0.683 > Kabsch RMSD of backbone atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 14 is: 0.877 > Kabsch RMSD of backbone atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 15 is: 0.829 > Kabsch RMSD of backbone atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 16 is: 0.627 (*) > Kabsch RMSD of backbone atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 17 is: 0.920 > Kabsch RMSD of backbone atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 18 is: 1.282 > Kabsch RMSD of backbone atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 19 is: 1.333 > Kabsch RMSD of backbone atoms in res. *[21..36],*[42..82],*[84..139],*[147..175],*[184..195],for model 20 is: 0.935 > > Kabsch RMSD statistics for 20 structures: > Mean RMSD using as refer. str. `average' for res.[21..36],[42..82],[84..139],[147..175],[184..195], is: 0.883 > Range of RMSD values to reference struct. is 0.627 to 1.333 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! ...