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 `XCR50_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 78 MET ALA LEU THR LEU TYR GLN ARG ASP ASP CYS HIS LEU > ReadCoordsPdb(): Counting models in file `XCR50_R3_em_bcr3.pdb'; Model: > 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 XCR50_R3_em_bcr3.pdb > ReadCoordsPdb(): Reading a total of (20) models in file > ReadCoordsPdb(): I'm reading!, model 0 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 23940 ATOM records read from file > ReadCoordsPdb(): --> 23940 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. *[3..7],*[13..35],*[38..55],*[58..74],for model 1 is: 1.739 > Kabsch RMSD of heavy atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 2 is: 1.744 > Kabsch RMSD of heavy atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 3 is: 1.448 > Kabsch RMSD of heavy atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 4 is: 1.225 > Kabsch RMSD of heavy atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 5 is: 1.223 > Kabsch RMSD of heavy atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 6 is: 0.922 > Kabsch RMSD of heavy atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 7 is: 1.586 > Kabsch RMSD of heavy atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 8 is: 1.243 > Kabsch RMSD of heavy atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 9 is: 0.917 > Kabsch RMSD of heavy atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 10 is: 1.137 > Kabsch RMSD of heavy atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 11 is: 1.121 > Kabsch RMSD of heavy atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 12 is: 1.258 > Kabsch RMSD of heavy atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 13 is: 1.559 > Kabsch RMSD of heavy atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 14 is: 1.215 > Kabsch RMSD of heavy atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 15 is: 0.995 > Kabsch RMSD of heavy atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 16 is: 0.856 > Kabsch RMSD of heavy atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 17 is: 0.876 > Kabsch RMSD of heavy atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 18 is: 0.769 (*) > Kabsch RMSD of heavy atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 19 is: 0.973 > Kabsch RMSD of heavy atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 20 is: 1.278 > > Kabsch RMSD statistics for 20 structures: > Mean RMSD using as refer. str. `average' for res.[3..7],[13..35],[38..55],[58..74], is: 1.204 > Range of RMSD values to reference struct. is 0.769 to 1.744 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. *[3..7],*[13..35],*[38..55],*[58..74],for model 1 is: 1.612 > Kabsch RMSD of backbone atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 2 is: 1.195 > Kabsch RMSD of backbone atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 3 is: 1.116 > Kabsch RMSD of backbone atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 4 is: 0.793 > Kabsch RMSD of backbone atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 5 is: 0.935 > Kabsch RMSD of backbone atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 6 is: 0.554 > Kabsch RMSD of backbone atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 7 is: 1.380 > Kabsch RMSD of backbone atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 8 is: 1.010 > Kabsch RMSD of backbone atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 9 is: 0.696 > Kabsch RMSD of backbone atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 10 is: 0.807 > Kabsch RMSD of backbone atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 11 is: 0.723 > Kabsch RMSD of backbone atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 12 is: 0.784 > Kabsch RMSD of backbone atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 13 is: 1.187 > Kabsch RMSD of backbone atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 14 is: 0.814 > Kabsch RMSD of backbone atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 15 is: 0.623 > Kabsch RMSD of backbone atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 16 is: 0.546 > Kabsch RMSD of backbone atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 17 is: 0.528 > Kabsch RMSD of backbone atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 18 is: 0.416 (*) > Kabsch RMSD of backbone atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 19 is: 0.626 > Kabsch RMSD of backbone atoms in res. *[3..7],*[13..35],*[38..55],*[58..74],for model 20 is: 0.885 > > Kabsch RMSD statistics for 20 structures: > Mean RMSD using as refer. str. `average' for res.[3..7],[13..35],[38..55],[58..74], is: 0.862 > Range of RMSD values to reference struct. is 0.416 to 1.612 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! ...