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_R3Cons_em_bcr3.pdb' opened for reading > ReadCoordsPdb(): >> EXPDTA NMR, 11 STRUCTURES > ReadCoordsPdb(): >> REMARK PdbStat -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > ReadCoordsPdb(): >> REMARK PdbStat -- PDB COORDINATES FOR TEMP_BCM_111.PDB, 10 MODEL/S TEMP_BCM_111.PDB > ReadCoordsPdb(): >> REMARK PdbStat -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > ReadCoordsPdb(): >> SEQRES 1 A 91 MET LYS ILE ILE SER ILE SER GLU THR PRO ASN HIS ASN > ReadCoordsPdb(): Counting models in file `ZR18_R3Cons_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_R3Cons_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 : Enter ranges [3-20,25,30-67] ?_ : > 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 backb atoms in res. *[1..91],for model 1 is: 2.493 > Kabsch RMSD of backb atoms in res. *[1..91],for model 2 is: 2.165 > Kabsch RMSD of backb atoms in res. *[1..91],for model 3 is: 2.061 > Kabsch RMSD of backb atoms in res. *[1..91],for model 4 is: 2.909 > Kabsch RMSD of backb atoms in res. *[1..91],for model 5 is: 2.855 > Kabsch RMSD of backb atoms in res. *[1..91],for model 6 is: 3.595 > Kabsch RMSD of backb atoms in res. *[1..91],for model 7 is: 3.022 > Kabsch RMSD of backb atoms in res. *[1..91],for model 8 is: 2.285 > Kabsch RMSD of backb atoms in res. *[1..91],for model 9 is: 1.979 (*) > Kabsch RMSD of backb atoms in res. *[1..91],for model 10 is: 3.666 > > Kabsch RMSD statistics for 10 structures: > Mean RMSD using as refer. str. `average' for res.[1..91], is: 2.703 > Range of RMSD values to reference struct. is 1.979 to 3.666 PdbStat> > RMSD_coords : Enter ranges [3-20,25,30-67] ?_ : > 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. *[1..91],for model 1 is: 3.286 > Kabsch RMSD of heavy atoms in res. *[1..91],for model 2 is: 2.882 > Kabsch RMSD of heavy atoms in res. *[1..91],for model 3 is: 2.814 > Kabsch RMSD of heavy atoms in res. *[1..91],for model 4 is: 3.411 > Kabsch RMSD of heavy atoms in res. *[1..91],for model 5 is: 3.582 > Kabsch RMSD of heavy atoms in res. *[1..91],for model 6 is: 4.253 > Kabsch RMSD of heavy atoms in res. *[1..91],for model 7 is: 3.671 > Kabsch RMSD of heavy atoms in res. *[1..91],for model 8 is: 2.955 > Kabsch RMSD of heavy atoms in res. *[1..91],for model 9 is: 2.657 (*) > Kabsch RMSD of heavy atoms in res. *[1..91],for model 10 is: 4.352 > > Kabsch RMSD statistics for 10 structures: > Mean RMSD using as refer. str. `average' for res.[1..91], is: 3.386 > Range of RMSD values to reference struct. is 2.657 to 4.352 PdbStat> PdbStat> *END* of program detected, BYE! ...