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 `HR1958_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 143 MET ARG LYS ILE ASP LEU CYS LEU SER SER GLU GLY SER 1 > ReadCoordsPdb(): Counting models in file `HR1958_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 HR1958_R3Cons_em_bcr3.pdb > ReadCoordsPdb(): Reading a total of (18) models in file > ReadCoordsPdb(): I'm reading!, model 0 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 40518 ATOM records read from file > ReadCoordsPdb(): --> 40518 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 (1-18) 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 backb atoms in res. *[1..143],for model 1 is: 0.989 > Kabsch RMSD of backb atoms in res. *[1..143],for model 2 is: 0.641 > Kabsch RMSD of backb atoms in res. *[1..143],for model 3 is: 0.910 > Kabsch RMSD of backb atoms in res. *[1..143],for model 4 is: 0.934 > Kabsch RMSD of backb atoms in res. *[1..143],for model 5 is: 0.976 > Kabsch RMSD of backb atoms in res. *[1..143],for model 6 is: 0.907 > Kabsch RMSD of backb atoms in res. *[1..143],for model 7 is: 0.688 > Kabsch RMSD of backb atoms in res. *[1..143],for model 8 is: 0.873 > Kabsch RMSD of backb atoms in res. *[1..143],for model 9 is: 0.800 > Kabsch RMSD of backb atoms in res. *[1..143],for model 10 is: 0.803 > Kabsch RMSD of backb atoms in res. *[1..143],for model 11 is: 0.636 (*) > Kabsch RMSD of backb atoms in res. *[1..143],for model 12 is: 0.912 > Kabsch RMSD of backb atoms in res. *[1..143],for model 13 is: 1.409 > Kabsch RMSD of backb atoms in res. *[1..143],for model 14 is: 0.861 > Kabsch RMSD of backb atoms in res. *[1..143],for model 15 is: 0.857 > Kabsch RMSD of backb atoms in res. *[1..143],for model 16 is: 0.977 > Kabsch RMSD of backb atoms in res. *[1..143],for model 17 is: 0.805 > Kabsch RMSD of backb atoms in res. *[1..143],for model 18 is: 1.084 > > Kabsch RMSD statistics for 18 structures: > Mean RMSD using as refer. str. `average' for res.[1..143], is: 0.892 > Range of RMSD values to reference struct. is 0.636 to 1.409 PdbStat> > RMSD_coords : Enter ranges [3-20,25,30-67] ?_ : > 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. *[1..143],for model 1 is: 1.528 > Kabsch RMSD of heavy atoms in res. *[1..143],for model 2 is: 0.960 (*) > Kabsch RMSD of heavy atoms in res. *[1..143],for model 3 is: 1.243 > Kabsch RMSD of heavy atoms in res. *[1..143],for model 4 is: 1.187 > Kabsch RMSD of heavy atoms in res. *[1..143],for model 5 is: 1.205 > Kabsch RMSD of heavy atoms in res. *[1..143],for model 6 is: 1.338 > Kabsch RMSD of heavy atoms in res. *[1..143],for model 7 is: 1.031 > Kabsch RMSD of heavy atoms in res. *[1..143],for model 8 is: 1.263 > Kabsch RMSD of heavy atoms in res. *[1..143],for model 9 is: 1.146 > Kabsch RMSD of heavy atoms in res. *[1..143],for model 10 is: 1.077 > Kabsch RMSD of heavy atoms in res. *[1..143],for model 11 is: 1.024 > Kabsch RMSD of heavy atoms in res. *[1..143],for model 12 is: 1.187 > Kabsch RMSD of heavy atoms in res. *[1..143],for model 13 is: 1.614 > Kabsch RMSD of heavy atoms in res. *[1..143],for model 14 is: 1.118 > Kabsch RMSD of heavy atoms in res. *[1..143],for model 15 is: 1.161 > Kabsch RMSD of heavy atoms in res. *[1..143],for model 16 is: 1.288 > Kabsch RMSD of heavy atoms in res. *[1..143],for model 17 is: 1.255 > Kabsch RMSD of heavy atoms in res. *[1..143],for model 18 is: 1.384 > > Kabsch RMSD statistics for 18 structures: > Mean RMSD using as refer. str. `average' for res.[1..143], is: 1.223 > Range of RMSD values to reference struct. is 0.960 to 1.614 PdbStat> PdbStat> *END* of program detected, BYE! ...