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 `SR478_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 80 MET SER GLU LEU PHE SER VAL PRO TYR PHE ILE GLU ASN > ReadCoordsPdb(): Counting models in file `SR478_R3Cons_em_bcr3.pdb'; Model: > 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 SR478_R3Cons_em_bcr3.pdb > ReadCoordsPdb(): Reading a total of (20) models in file > ReadCoordsPdb(): I'm reading!, model 0 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 53200 ATOM records read from file > ReadCoordsPdb(): --> 53200 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 2 >> optimal_rotate(): DET(U) is less than zero for model 3 >> optimal_rotate(): DET(U) is less than zero for model 4 >> optimal_rotate(): DET(U) is less than zero for model 5 >> optimal_rotate(): DET(U) is less than zero for model 6 >> optimal_rotate(): DET(U) is less than zero for model 7 >> optimal_rotate(): DET(U) is less than zero for model 8 >> optimal_rotate(): DET(U) is less than zero for model 9 >> optimal_rotate(): DET(U) is less than zero for model 10 >> optimal_rotate(): DET(U) is less than zero for model 11 >> optimal_rotate(): DET(U) is less than zero for model 12 >> optimal_rotate(): DET(U) is less than zero for model 13 >> optimal_rotate(): DET(U) is less than zero for model 14 >> optimal_rotate(): DET(U) is less than zero for model 15 >> optimal_rotate(): DET(U) is less than zero for model 16 >> optimal_rotate(): DET(U) is less than zero for model 17 >> optimal_rotate(): DET(U) is less than zero for model 18 >> optimal_rotate(): DET(U) is less than zero for model 19 >> optimal_rotate(): DET(U) is less than zero for model 20 > do_average_coords(): Calc. average coordinates backbone > RMSD_coords : File name for RMSDs (def. `rmsd.pdbstat')?_ : > Kabsch RMSD of backb atoms in res. *[1..170],for model 1 is: 12.017 > Kabsch RMSD of backb atoms in res. *[1..170],for model 2 is: 4.622 > Kabsch RMSD of backb atoms in res. *[1..170],for model 3 is: 4.325 > Kabsch RMSD of backb atoms in res. *[1..170],for model 4 is: 2.469 (*) > Kabsch RMSD of backb atoms in res. *[1..170],for model 5 is: 4.827 > Kabsch RMSD of backb atoms in res. *[1..170],for model 6 is: 7.909 > Kabsch RMSD of backb atoms in res. *[1..170],for model 7 is: 4.665 > Kabsch RMSD of backb atoms in res. *[1..170],for model 8 is: 2.933 > Kabsch RMSD of backb atoms in res. *[1..170],for model 9 is: 3.518 > Kabsch RMSD of backb atoms in res. *[1..170],for model 10 is: 7.678 > Kabsch RMSD of backb atoms in res. *[1..170],for model 11 is: 3.826 > Kabsch RMSD of backb atoms in res. *[1..170],for model 12 is: 2.734 > Kabsch RMSD of backb atoms in res. *[1..170],for model 13 is: 3.039 > Kabsch RMSD of backb atoms in res. *[1..170],for model 14 is: 6.271 > Kabsch RMSD of backb atoms in res. *[1..170],for model 15 is: 3.767 > Kabsch RMSD of backb atoms in res. *[1..170],for model 16 is: 5.194 > Kabsch RMSD of backb atoms in res. *[1..170],for model 17 is: 3.247 > Kabsch RMSD of backb atoms in res. *[1..170],for model 18 is: 3.642 > Kabsch RMSD of backb atoms in res. *[1..170],for model 19 is: 2.605 > Kabsch RMSD of backb atoms in res. *[1..170],for model 20 is: 5.789 > > Kabsch RMSD statistics for 20 structures: > Mean RMSD using as refer. str. `average' for res.[1..170], is: 4.754 > Range of RMSD values to reference struct. is 2.469 to 12.017 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 > do_average_coords(): Calc. average coordinates heavy > RMSD_coords : File name for RMSDs (def. `rmsd.pdbstat')?_ : > Kabsch RMSD of heavy atoms in res. *[1..170],for model 1 is: 12.922 > Kabsch RMSD of heavy atoms in res. *[1..170],for model 2 is: 5.090 > Kabsch RMSD of heavy atoms in res. *[1..170],for model 3 is: 4.895 > Kabsch RMSD of heavy atoms in res. *[1..170],for model 4 is: 2.979 (*) > Kabsch RMSD of heavy atoms in res. *[1..170],for model 5 is: 5.538 > Kabsch RMSD of heavy atoms in res. *[1..170],for model 6 is: 8.569 > Kabsch RMSD of heavy atoms in res. *[1..170],for model 7 is: 5.191 > Kabsch RMSD of heavy atoms in res. *[1..170],for model 8 is: 3.554 > Kabsch RMSD of heavy atoms in res. *[1..170],for model 9 is: 4.120 > Kabsch RMSD of heavy atoms in res. *[1..170],for model 10 is: 8.057 > Kabsch RMSD of heavy atoms in res. *[1..170],for model 11 is: 4.639 > Kabsch RMSD of heavy atoms in res. *[1..170],for model 12 is: 3.232 > Kabsch RMSD of heavy atoms in res. *[1..170],for model 13 is: 3.664 > Kabsch RMSD of heavy atoms in res. *[1..170],for model 14 is: 6.857 > Kabsch RMSD of heavy atoms in res. *[1..170],for model 15 is: 4.253 > Kabsch RMSD of heavy atoms in res. *[1..170],for model 16 is: 5.981 > Kabsch RMSD of heavy atoms in res. *[1..170],for model 17 is: 3.813 > Kabsch RMSD of heavy atoms in res. *[1..170],for model 18 is: 4.142 > Kabsch RMSD of heavy atoms in res. *[1..170],for model 19 is: 3.200 > Kabsch RMSD of heavy atoms in res. *[1..170],for model 20 is: 6.526 > > Kabsch RMSD statistics for 20 structures: > Mean RMSD using as refer. str. `average' for res.[1..170], is: 5.361 > Range of RMSD values to reference struct. is 2.979 to 12.922 PdbStat> PdbStat> *END* of program detected, BYE! ...