Running PDBSTAT from Linux Ayuda is on: /farm/software/PdbStat/PdbStat-5.9 (C) (C) Pdbstat -- A program to evaluate some statistics of macromolecules, (C) given the cartesian coordinates. (C) (C) (c) Copyright 1992-2013 Roberto Tejero and Gaetano T. Montelione (C) Center for Advanced Technology and Medicine (CABM) (C) Rutgers University (C) ** VERSION: 5.9-exp mar may 14 00:20:00 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 ...) 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 `ZR18_NMR_em_bcr3.pdb' opened for reading > ReadCoordsPdb(): >> HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 19-JUN-03 1PQX > ReadCoordsPdb(): >> TITLE SOLUTION NMR STRUCTURE OF STAPHYLOCOCCUS AUREUS PROTEIN > ReadCoordsPdb(): >> TITLE 2 SAV1430. NORTHEAST STRUCUTRAL GENOMICS CONSORTIUM TARGET > ReadCoordsPdb(): >> TITLE 3 ZR18. > ReadCoordsPdb(): >> COMPND MOL_ID: 1; > ReadCoordsPdb(): Counting models in file `ZR18_NMR_em_bcr3.pdb'; Model: > ReadCoordsPdb(): After scanning there is(are) 10 model(s) > ReadCoordsPdb(): what model do you want [(1 to 10) or all] ?_ > ReadCoordsPdb(): Reading *all* models in file ZR18_NMR_em_bcr3.pdb > ReadCoordsPdb(): Reading a total of (10) models in file > ReadCoordsPdb(): I'm reading!, model 0 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 14440 ATOM records read from file > ReadCoordsPdb(): --> 14440 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 (1-10) 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. *[14..18],*[28..32],*[38..50],*[53..67],*[70..82],for model 1 is: 0.665 (*) > Kabsch RMSD of heavy atoms in res. *[14..18],*[28..32],*[38..50],*[53..67],*[70..82],for model 2 is: 0.809 > Kabsch RMSD of heavy atoms in res. *[14..18],*[28..32],*[38..50],*[53..67],*[70..82],for model 3 is: 0.893 > Kabsch RMSD of heavy atoms in res. *[14..18],*[28..32],*[38..50],*[53..67],*[70..82],for model 4 is: 0.787 > Kabsch RMSD of heavy atoms in res. *[14..18],*[28..32],*[38..50],*[53..67],*[70..82],for model 5 is: 0.685 > Kabsch RMSD of heavy atoms in res. *[14..18],*[28..32],*[38..50],*[53..67],*[70..82],for model 6 is: 0.819 > Kabsch RMSD of heavy atoms in res. *[14..18],*[28..32],*[38..50],*[53..67],*[70..82],for model 7 is: 0.786 > Kabsch RMSD of heavy atoms in res. *[14..18],*[28..32],*[38..50],*[53..67],*[70..82],for model 8 is: 0.717 > Kabsch RMSD of heavy atoms in res. *[14..18],*[28..32],*[38..50],*[53..67],*[70..82],for model 9 is: 0.853 > Kabsch RMSD of heavy atoms in res. *[14..18],*[28..32],*[38..50],*[53..67],*[70..82],for model 10 is: 0.756 > > Kabsch RMSD statistics for 10 structures: > Mean RMSD using as refer. str. `average' for res.[14..18],[28..32],[38..50],[53..67],[70..82], is: 0.777 > Range of RMSD values to reference struct. is 0.665 to 0.893 PdbStat> > RMSD_coords : Reference structure (1-10) 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. *[14..18],*[28..32],*[38..50],*[53..67],*[70..82],for model 1 is: 0.295 > Kabsch RMSD of backbone atoms in res. *[14..18],*[28..32],*[38..50],*[53..67],*[70..82],for model 2 is: 0.423 > Kabsch RMSD of backbone atoms in res. *[14..18],*[28..32],*[38..50],*[53..67],*[70..82],for model 3 is: 0.551 > Kabsch RMSD of backbone atoms in res. *[14..18],*[28..32],*[38..50],*[53..67],*[70..82],for model 4 is: 0.379 > Kabsch RMSD of backbone atoms in res. *[14..18],*[28..32],*[38..50],*[53..67],*[70..82],for model 5 is: 0.293 (*) > Kabsch RMSD of backbone atoms in res. *[14..18],*[28..32],*[38..50],*[53..67],*[70..82],for model 6 is: 0.416 > Kabsch RMSD of backbone atoms in res. *[14..18],*[28..32],*[38..50],*[53..67],*[70..82],for model 7 is: 0.343 > Kabsch RMSD of backbone atoms in res. *[14..18],*[28..32],*[38..50],*[53..67],*[70..82],for model 8 is: 0.398 > Kabsch RMSD of backbone atoms in res. *[14..18],*[28..32],*[38..50],*[53..67],*[70..82],for model 9 is: 0.465 > Kabsch RMSD of backbone atoms in res. *[14..18],*[28..32],*[38..50],*[53..67],*[70..82],for model 10 is: 0.369 > > Kabsch RMSD statistics for 10 structures: > Mean RMSD using as refer. str. `average' for res.[14..18],[28..32],[38..50],[53..67],[70..82], is: 0.393 > Range of RMSD values to reference struct. is 0.293 to 0.551 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! ...