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 `ER382A_NMR_em_bcr3.pdb' opened for reading > ReadCoordsPdb(): >> HEADER MEMBRANE PROTEIN 15-DEC-06 2JN0 > ReadCoordsPdb(): >> TITLE SOLUTION NMR STRUCTURE OF THE YGDR PROTEIN FROM ESCHERICHIA > ReadCoordsPdb(): >> TITLE 2 COLI. NORTHEAST STRUCTURAL GENOMICS TARGET ER382A. > ReadCoordsPdb(): >> COMPND MOL_ID: 1; > ReadCoordsPdb(): >> COMPND 2 MOLECULE: HYPOTHETICAL LIPOPROTEIN YGDR; 1 > ReadCoordsPdb(): Counting models in file `ER382A_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 ER382A_NMR_em_bcr3.pdb > ReadCoordsPdb(): Reading a total of (20) models in file > ReadCoordsPdb(): I'm reading!, model 0 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 15360 ATOM records read from file > ReadCoordsPdb(): --> 15360 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 ----------------------------------------------------------------------------------- ASP A 1 0.229 0.253 0.344 TYR A 2 0.891 0.422 0.568 0.557 VAL A 3 0.464 0.935 0.290 MET A 4 0.942 0.989 0.997 0.754 0.587 4 4 ALA A 5 0.989 0.990 5 5 THR A 6 0.978 0.991 0.966 6 6 LYS A 7 0.965 0.959 0.995 0.994 0.998 0.663 7 7 ASP A 8 0.982 0.945 0.435 0.273 8 8 GLY A 9 0.955 0.917 9 9 ARG A 10 0.914 0.995 0.943 0.956 0.220 0.782 0.998 10 10 MET A 11 0.989 0.987 0.678 0.150 0.317 11 11 ILE A 12 0.987 0.992 0.999 0.926 12 12 LEU A 13 0.995 0.946 0.922 0.918 13 13 THR A 14 0.939 0.945 0.995 14 14 ASP A 15 0.978 0.344 0.727 0.755 GLY A 16 0.375 0.736 LYS A 17 0.859 0.958 0.782 0.705 0.511 0.508 17 PRO A 18 0.984 0.933 0.952 0.926 18 18 GLU A 19 0.976 0.991 0.702 0.235 0.425 19 19 ILE A 20 0.992 0.988 0.999 0.997 20 20 ASP A 21 0.986 0.941 0.501 0.392 21 21 ASP A 22 0.969 0.969 0.407 0.256 22 22 ASP A 23 0.975 0.964 0.335 0.234 23 23 THR A 24 0.959 0.989 0.653 24 24 GLY A 25 0.987 0.987 25 25 LEU A 26 0.986 0.973 0.987 0.796 26 26 VAL A 27 0.971 0.996 0.999 27 27 SER A 28 0.998 0.990 0.837 28 28 TYR A 29 0.981 0.984 0.994 0.989 29 29 HIS A 30 0.986 0.990 0.914 0.877 30 30 ASP A 31 0.988 0.987 0.947 0.928 31 31 GLN A 32 0.994 0.948 0.187 0.755 0.179 32 32 GLN A 33 0.953 0.974 0.485 0.194 0.176 33 33 GLY A 34 0.969 0.974 34 34 ASN A 35 0.957 0.935 0.796 0.858 35 35 ALA A 36 0.959 0.986 36 36 MET A 37 0.976 0.988 0.649 0.977 0.558 37 37 GLN A 38 0.985 0.979 0.937 0.825 0.127 38 38 ILE A 39 0.985 0.979 0.888 0.875 39 39 ASN A 40 0.988 0.994 0.823 0.502 40 40 ARG A 41 0.997 0.982 0.610 0.684 0.252 0.607 0.998 41 41 ASP A 42 0.990 0.984 0.496 0.433 42 42 ASP A 43 0.988 0.966 0.684 0.609 43 43 VAL A 44 0.993 0.940 0.354 44 44 SER A 45 0.927 0.984 0.997 45 45 GLN A 46 0.930 0.936 0.580 0.509 0.215 46 46 ILE A 47 0.931 0.180 0.638 0.400 ILE A 48 0.523 0.263 0.239 0.888 GLU A 49 0.705 0.238 0.375 0.170 0.285 ARG A 50 0.259 0.436 0.426 0.530 0.666 0.997 Ranges: 2 from: A 4 to A 14 from: A 18 to A 46 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[4..14],A[18..46],for model 1 is: 0.534 > Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 2 is: 0.503 > Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 3 is: 0.640 > Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 4 is: 0.831 > Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 5 is: 0.696 > Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 6 is: 0.487 > Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 7 is: 0.432 > Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 8 is: 0.424 > Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 9 is: 0.410 (*) > Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 10 is: 0.477 > Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 11 is: 0.501 > Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 12 is: 0.521 > Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 13 is: 0.588 > Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 14 is: 0.626 > Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 15 is: 0.604 > Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 16 is: 0.624 > Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 17 is: 0.745 > Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 18 is: 0.485 > Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 19 is: 0.644 > Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 20 is: 0.589 > > Kabsch RMSD statistics for 20 structures: > Mean RMSD using as refer. str. `average' for res.[4..14],[18..46], is: 0.568 > Range of RMSD values to reference struct. is 0.410 to 0.831 > 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[4..14],A[18..46],for model 1 is: 1.009 > Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 2 is: 1.214 > Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 3 is: 1.191 > Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 4 is: 1.452 > Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 5 is: 1.158 > Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 6 is: 0.991 > Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 7 is: 0.990 > Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 8 is: 0.890 (*) > Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 9 is: 1.010 > Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 10 is: 0.958 > Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 11 is: 1.037 > Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 12 is: 0.972 > Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 13 is: 1.084 > Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 14 is: 1.101 > Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 15 is: 1.159 > Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 16 is: 1.152 > Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 17 is: 1.202 > Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 18 is: 1.181 > Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 19 is: 1.174 > Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 20 is: 1.158 > > Kabsch RMSD statistics for 20 structures: > Mean RMSD using as refer. str. `average' for res.[4..14],[18..46], is: 1.104 > Range of RMSD values to reference struct. is 0.890 to 1.452 PdbStat> PdbStat> *END* of program detected, BYE! ...