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 `LKR112_R3Cons_em_bcr3.pdb' opened for reading > ReadCoordsPdb(): >> EXPDTA NMR, 21 STRUCTURES > ReadCoordsPdb(): >> REMARK PdbStat -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > ReadCoordsPdb(): >> REMARK PdbStat -- PDB COORDINATES FOR TEMP_BCM_111.PDB, 20 MODEL/S TEMP_BCM_111.PDB > ReadCoordsPdb(): >> REMARK PdbStat -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > ReadCoordsPdb(): >> SEQRES 1 A 114 MET LYS ASN THR GLY ASP GLU VAL VAL ALA ILE ILE SER 1 > ReadCoordsPdb(): Counting models in file `LKR112_R3Cons_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 LKR112_R3Cons_em_bcr3.pdb > ReadCoordsPdb(): Reading a total of (20) models in file > ReadCoordsPdb(): I'm reading!, model 0 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 35900 ATOM records read from file > ReadCoordsPdb(): --> 35900 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 (1-20) 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 >> optimal_rotate(): DET(U) is less than zero for model 17 > do_average_coords(): Calc. average coordinates backbone > RMSD_coords : File name for RMSDs (def. `rmsd.pdbstat')?_ : > Kabsch RMSD of backb atoms in res. *[1..114],for model 1 is: 3.549 (*) > Kabsch RMSD of backb atoms in res. *[1..114],for model 2 is: 5.843 > Kabsch RMSD of backb atoms in res. *[1..114],for model 3 is: 13.598 > Kabsch RMSD of backb atoms in res. *[1..114],for model 4 is: 11.443 > Kabsch RMSD of backb atoms in res. *[1..114],for model 5 is: 4.311 > Kabsch RMSD of backb atoms in res. *[1..114],for model 6 is: 6.950 > Kabsch RMSD of backb atoms in res. *[1..114],for model 7 is: 6.029 > Kabsch RMSD of backb atoms in res. *[1..114],for model 8 is: 5.822 > Kabsch RMSD of backb atoms in res. *[1..114],for model 9 is: 4.312 > Kabsch RMSD of backb atoms in res. *[1..114],for model 10 is: 6.277 > Kabsch RMSD of backb atoms in res. *[1..114],for model 11 is: 4.100 > Kabsch RMSD of backb atoms in res. *[1..114],for model 12 is: 10.266 > Kabsch RMSD of backb atoms in res. *[1..114],for model 13 is: 6.220 > Kabsch RMSD of backb atoms in res. *[1..114],for model 14 is: 4.730 > Kabsch RMSD of backb atoms in res. *[1..114],for model 15 is: 6.884 > Kabsch RMSD of backb atoms in res. *[1..114],for model 16 is: 4.327 > Kabsch RMSD of backb atoms in res. *[1..114],for model 17 is: 12.864 > Kabsch RMSD of backb atoms in res. *[1..114],for model 18 is: 8.977 > Kabsch RMSD of backb atoms in res. *[1..114],for model 19 is: 4.848 > Kabsch RMSD of backb atoms in res. *[1..114],for model 20 is: 6.013 > > Kabsch RMSD statistics for 20 structures: > Mean RMSD using as refer. str. `average' for res.[1..114], is: 6.868 > Range of RMSD values to reference struct. is 3.549 to 13.598 PdbStat> > RMSD_coords : Enter ranges [3-20,25,30-67] ?_ : > RMSD_coords : Reference structure (1-20) 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 >> optimal_rotate(): DET(U) is less than zero for model 17 > do_average_coords(): Calc. average coordinates heavy > RMSD_coords : File name for RMSDs (def. `rmsd.pdbstat')?_ : >> optimal_rotate(): DET(U) is less than zero for model 12 > Kabsch RMSD of heavy atoms in res. *[1..114],for model 1 is: 4.742 > Kabsch RMSD of heavy atoms in res. *[1..114],for model 2 is: 6.006 > Kabsch RMSD of heavy atoms in res. *[1..114],for model 3 is: 13.636 > Kabsch RMSD of heavy atoms in res. *[1..114],for model 4 is: 11.498 > Kabsch RMSD of heavy atoms in res. *[1..114],for model 5 is: 4.633 > Kabsch RMSD of heavy atoms in res. *[1..114],for model 6 is: 7.560 > Kabsch RMSD of heavy atoms in res. *[1..114],for model 7 is: 6.802 > Kabsch RMSD of heavy atoms in res. *[1..114],for model 8 is: 6.862 > Kabsch RMSD of heavy atoms in res. *[1..114],for model 9 is: 4.274 > Kabsch RMSD of heavy atoms in res. *[1..114],for model 10 is: 7.042 > Kabsch RMSD of heavy atoms in res. *[1..114],for model 11 is: 4.251 (*) > Kabsch RMSD of heavy atoms in res. *[1..114],for model 12 is: 12.702 > Kabsch RMSD of heavy atoms in res. *[1..114],for model 13 is: 7.092 > Kabsch RMSD of heavy atoms in res. *[1..114],for model 14 is: 5.403 > Kabsch RMSD of heavy atoms in res. *[1..114],for model 15 is: 7.167 > Kabsch RMSD of heavy atoms in res. *[1..114],for model 16 is: 4.588 > Kabsch RMSD of heavy atoms in res. *[1..114],for model 17 is: 13.278 > Kabsch RMSD of heavy atoms in res. *[1..114],for model 18 is: 8.824 > Kabsch RMSD of heavy atoms in res. *[1..114],for model 19 is: 5.886 > Kabsch RMSD of heavy atoms in res. *[1..114],for model 20 is: 6.352 > > Kabsch RMSD statistics for 20 structures: > Mean RMSD using as refer. str. `average' for res.[1..114], is: 7.430 > Range of RMSD values to reference struct. is 4.251 to 13.636 PdbStat> PdbStat> *END* of program detected, BYE! ...