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 `STR65_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 109 VAL ASN PHE LYS ASP LYS SER MET PRO THR ALA ILE GLU 1 > ReadCoordsPdb(): Counting models in file `STR65_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 STR65_R3Cons_em_bcr3.pdb > ReadCoordsPdb(): Reading a total of (18) models in file > ReadCoordsPdb(): I'm reading!, model 0 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 30600 ATOM records read from file > ReadCoordsPdb(): --> 30600 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. *[11..19],*[31..63],*[67..83],*[95..108],for model 1 is: 1.198 > Kabsch RMSD of heavy atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 2 is: 1.263 > Kabsch RMSD of heavy atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 3 is: 0.914 > Kabsch RMSD of heavy atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 4 is: 1.077 > Kabsch RMSD of heavy atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 5 is: 1.071 > Kabsch RMSD of heavy atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 6 is: 1.044 > Kabsch RMSD of heavy atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 7 is: 1.108 > Kabsch RMSD of heavy atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 8 is: 0.917 > Kabsch RMSD of heavy atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 9 is: 1.211 > Kabsch RMSD of heavy atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 10 is: 1.171 > Kabsch RMSD of heavy atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 11 is: 0.967 > Kabsch RMSD of heavy atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 12 is: 1.093 > Kabsch RMSD of heavy atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 13 is: 0.910 (*) > Kabsch RMSD of heavy atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 14 is: 0.921 > Kabsch RMSD of heavy atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 15 is: 1.160 > Kabsch RMSD of heavy atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 16 is: 0.963 > Kabsch RMSD of heavy atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 17 is: 0.985 > Kabsch RMSD of heavy atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 18 is: 1.056 > > Kabsch RMSD statistics for 18 structures: > Mean RMSD using as refer. str. `average' for res.[11..19],[31..63],[67..83],[95..108], is: 1.057 > Range of RMSD values to reference struct. is 0.910 to 1.263 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. *[11..19],*[31..63],*[67..83],*[95..108],for model 1 is: 0.940 > Kabsch RMSD of backbone atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 2 is: 0.964 > Kabsch RMSD of backbone atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 3 is: 0.705 > Kabsch RMSD of backbone atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 4 is: 0.822 > Kabsch RMSD of backbone atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 5 is: 0.793 > Kabsch RMSD of backbone atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 6 is: 0.827 > Kabsch RMSD of backbone atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 7 is: 0.848 > Kabsch RMSD of backbone atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 8 is: 0.647 > Kabsch RMSD of backbone atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 9 is: 0.941 > Kabsch RMSD of backbone atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 10 is: 0.925 > Kabsch RMSD of backbone atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 11 is: 0.771 > Kabsch RMSD of backbone atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 12 is: 0.807 > Kabsch RMSD of backbone atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 13 is: 0.597 (*) > Kabsch RMSD of backbone atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 14 is: 0.661 > Kabsch RMSD of backbone atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 15 is: 0.888 > Kabsch RMSD of backbone atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 16 is: 0.683 > Kabsch RMSD of backbone atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 17 is: 0.830 > Kabsch RMSD of backbone atoms in res. *[11..19],*[31..63],*[67..83],*[95..108],for model 18 is: 0.740 > > Kabsch RMSD statistics for 18 structures: > Mean RMSD using as refer. str. `average' for res.[11..19],[31..63],[67..83],[95..108], is: 0.799 > Range of RMSD values to reference struct. is 0.597 to 0.964 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! ...