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 `SR384_NMR_em_bcr3.pdb' opened for reading > ReadCoordsPdb(): >> HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 18-SEP-07 2JVD > ReadCoordsPdb(): >> TITLE SOLUTION NMR STRUCTURE OF THE FOLDED N-TERMINAL FRAGMENT OF > ReadCoordsPdb(): >> TITLE 2 UPF0291 PROTEIN YNZC FROM BACILLUS SUBTILIS. NORTHEAST > ReadCoordsPdb(): >> TITLE 3 STRUCTURAL GENOMICS TARGET SR384-1-46 > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): Counting models in file `SR384_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 SR384_NMR_em_bcr3.pdb > ReadCoordsPdb(): Reading a total of (20) models in file > ReadCoordsPdb(): I'm reading!, model 0 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 15720 ATOM records read from file > ReadCoordsPdb(): --> 15720 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > ReadCoordsPdb(): ** monomer, 1 [1] chains ** PdbStat> > calc_order_parameters(): ... Evaluating Dihedrals CHAIN .GT. SUM.GT. RES ID DIH S(phi) S(psi) S(chi1) S(chi2) S(chi3) S(chi4) S(chi5) 0.90 1.6 ----------------------------------------------------------------------------------- MET A 1 0.767 0.256 0.299 0.402 ILE A 2 0.925 0.977 0.997 0.876 2 2 SER A 3 0.905 0.975 0.243 3 3 ASN A 4 0.999 0.992 0.457 0.611 4 4 ALA A 5 0.999 0.998 5 5 LYS A 6 0.997 0.998 0.996 0.998 0.998 0.495 6 6 ILE A 7 0.999 0.999 1.000 1.000 7 7 ALA A 8 0.999 0.998 8 8 ARG A 9 0.998 0.998 0.997 0.999 0.888 0.782 0.999 9 9 ILE A 10 1.000 0.998 0.999 0.999 10 10 ASN A 11 0.998 0.997 0.995 0.887 11 11 GLU A 12 0.997 0.997 0.997 0.566 0.284 12 12 LEU A 13 0.998 0.995 0.999 0.998 13 13 ALA A 14 0.998 0.997 14 14 ALA A 15 0.998 0.997 15 15 LYS A 16 0.999 0.998 0.995 0.995 0.852 0.551 16 16 ALA A 17 0.998 0.996 17 17 LYS A 18 0.997 0.991 0.689 0.933 0.432 0.235 18 18 ALA A 19 0.994 0.986 19 19 GLY A 20 0.985 0.981 20 20 VAL A 21 0.988 0.983 0.999 21 21 ILE A 22 0.984 0.995 0.999 1.000 22 22 THR A 23 0.995 0.996 0.997 23 23 GLU A 24 0.997 0.991 0.999 0.610 0.533 24 24 GLU A 25 0.996 0.998 0.924 0.749 0.699 25 25 GLU A 26 0.997 0.997 0.998 0.601 0.696 26 26 LYS A 27 0.999 0.995 0.998 0.989 0.788 0.876 27 27 ALA A 28 0.998 0.998 28 28 GLU A 29 0.999 0.996 0.996 0.596 0.577 29 29 GLN A 30 0.999 0.996 0.997 0.995 0.045 30 30 GLN A 31 0.998 0.997 0.616 0.851 0.506 31 31 LYS A 32 0.996 0.996 0.913 0.930 0.469 0.017 32 32 LEU A 33 0.997 0.996 0.998 0.998 33 33 ARG A 34 0.999 0.996 0.997 0.996 0.538 0.820 0.999 34 34 GLN A 35 0.999 0.996 0.986 0.465 0.270 35 35 GLU A 36 0.996 0.997 0.967 0.939 0.297 36 36 TYR A 37 0.998 0.995 0.997 0.798 37 37 LEU A 38 0.991 0.947 0.999 1.000 38 38 LYS A 39 0.730 0.933 0.990 0.631 0.546 0.409 GLY A 40 0.983 0.944 40 40 PHE A 41 0.979 0.360 0.807 0.856 ARG A 42 0.501 0.262 0.733 0.715 0.106 0.842 0.999 SER A 43 0.499 0.472 0.336 SER A 44 0.670 0.491 0.039 MET A 45 0.746 0.472 0.350 0.348 0.217 LYS A 46 0.648 0.587 0.366 0.287 0.351 0.407 LEU A 47 0.648 0.678 0.260 0.350 GLU A 48 0.882 0.182 0.609 0.321 Ranges: 1 from: A 2 to A 38 PdbStat> > 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 > Kabsch RMSD of backbone atoms in res. A[2..38],for model 1 is: 0.350 > Kabsch RMSD of backbone atoms in res. A[2..38],for model 2 is: 0.306 > Kabsch RMSD of backbone atoms in res. A[2..38],for model 3 is: 0.448 > Kabsch RMSD of backbone atoms in res. A[2..38],for model 4 is: 0.191 (*) > Kabsch RMSD of backbone atoms in res. A[2..38],for model 5 is: 0.214 > Kabsch RMSD of backbone atoms in res. A[2..38],for model 6 is: 0.351 > Kabsch RMSD of backbone atoms in res. A[2..38],for model 7 is: 0.247 > Kabsch RMSD of backbone atoms in res. A[2..38],for model 8 is: 0.325 > Kabsch RMSD of backbone atoms in res. A[2..38],for model 9 is: 0.294 > Kabsch RMSD of backbone atoms in res. A[2..38],for model 10 is: 0.333 > Kabsch RMSD of backbone atoms in res. A[2..38],for model 11 is: 0.251 > Kabsch RMSD of backbone atoms in res. A[2..38],for model 12 is: 0.391 > Kabsch RMSD of backbone atoms in res. A[2..38],for model 13 is: 0.332 > Kabsch RMSD of backbone atoms in res. A[2..38],for model 14 is: 0.292 > Kabsch RMSD of backbone atoms in res. A[2..38],for model 15 is: 0.245 > Kabsch RMSD of backbone atoms in res. A[2..38],for model 16 is: 0.208 > Kabsch RMSD of backbone atoms in res. A[2..38],for model 17 is: 0.456 > Kabsch RMSD of backbone atoms in res. A[2..38],for model 18 is: 0.462 > Kabsch RMSD of backbone atoms in res. A[2..38],for model 19 is: 0.445 > Kabsch RMSD of backbone atoms in res. A[2..38],for model 20 is: 0.313 > > Kabsch RMSD statistics for 20 structures: > Mean RMSD using as refer. str. `average' for res.[2..38], is: 0.323 > Range of RMSD values to reference struct. is 0.191 to 0.462 > 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 > Kabsch RMSD of heavy atoms in res. A[2..38],for model 1 is: 0.892 > Kabsch RMSD of heavy atoms in res. A[2..38],for model 2 is: 0.704 > Kabsch RMSD of heavy atoms in res. A[2..38],for model 3 is: 0.777 > Kabsch RMSD of heavy atoms in res. A[2..38],for model 4 is: 0.719 > Kabsch RMSD of heavy atoms in res. A[2..38],for model 5 is: 0.713 > Kabsch RMSD of heavy atoms in res. A[2..38],for model 6 is: 0.786 > Kabsch RMSD of heavy atoms in res. A[2..38],for model 7 is: 0.710 > Kabsch RMSD of heavy atoms in res. A[2..38],for model 8 is: 0.729 > Kabsch RMSD of heavy atoms in res. A[2..38],for model 9 is: 0.702 > Kabsch RMSD of heavy atoms in res. A[2..38],for model 10 is: 0.904 > Kabsch RMSD of heavy atoms in res. A[2..38],for model 11 is: 0.745 > Kabsch RMSD of heavy atoms in res. A[2..38],for model 12 is: 0.808 > Kabsch RMSD of heavy atoms in res. A[2..38],for model 13 is: 0.825 > Kabsch RMSD of heavy atoms in res. A[2..38],for model 14 is: 0.825 > Kabsch RMSD of heavy atoms in res. A[2..38],for model 15 is: 0.701 > Kabsch RMSD of heavy atoms in res. A[2..38],for model 16 is: 0.674 (*) > Kabsch RMSD of heavy atoms in res. A[2..38],for model 17 is: 0.824 > Kabsch RMSD of heavy atoms in res. A[2..38],for model 18 is: 0.833 > Kabsch RMSD of heavy atoms in res. A[2..38],for model 19 is: 0.863 > Kabsch RMSD of heavy atoms in res. A[2..38],for model 20 is: 0.724 > > Kabsch RMSD statistics for 20 structures: > Mean RMSD using as refer. str. `average' for res.[2..38], is: 0.773 > Range of RMSD values to reference struct. is 0.674 to 0.904 PdbStat> PdbStat> *END* of program detected, BYE! ...