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 `OR8C_NMR_em_bcr3.pdb' opened for reading > ReadCoordsPdb(): >> HEADER ANTIVIRAL PROTEIN 29-JUN-09 2KKZ > ReadCoordsPdb(): >> TITLE SOLUTION NMR STRUCTURE OF THE MONOMERIC W187R MUTANT OF > ReadCoordsPdb(): >> TITLE 2 A/UDORN NS1 EFFECTOR DOMAIN. NORTHEAST STRUCTURAL GENOMICS > ReadCoordsPdb(): >> TITLE 3 TARGET OR8C[W187R]. > ReadCoordsPdb(): >> COMPND MOL_ID: 1; 1 > ReadCoordsPdb(): Counting models in file `OR8C_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 OR8C_NMR_em_bcr3.pdb > ReadCoordsPdb(): Reading a total of (20) models in file > ReadCoordsPdb(): I'm reading!, model 0 > ReadCoordsPdb(): *** SUMMARY *** > ReadCoordsPdb(): --> 42740 ATOM records read from file > ReadCoordsPdb(): --> 42740 Regular IUPAC Atoms > ReadCoordsPdb(): --> 0 Pseudo-atoms (DISMAN type) > ReadCoordsPdb(): --> 0 Lone pairs > ReadCoordsPdb(): Bye ... > ReadCoordsPdb(): ** monomer, 1 [1] chains ** PdbStat> > 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. *[4..80],*[86..119],*[129..132],for model 1 is: 4.514 > Kabsch RMSD of heavy atoms in res. *[4..80],*[86..119],*[129..132],for model 2 is: 3.899 > Kabsch RMSD of heavy atoms in res. *[4..80],*[86..119],*[129..132],for model 3 is: 4.457 > Kabsch RMSD of heavy atoms in res. *[4..80],*[86..119],*[129..132],for model 4 is: 2.644 (*) > Kabsch RMSD of heavy atoms in res. *[4..80],*[86..119],*[129..132],for model 5 is: 3.591 > Kabsch RMSD of heavy atoms in res. *[4..80],*[86..119],*[129..132],for model 6 is: 6.221 > Kabsch RMSD of heavy atoms in res. *[4..80],*[86..119],*[129..132],for model 7 is: 4.980 > Kabsch RMSD of heavy atoms in res. *[4..80],*[86..119],*[129..132],for model 8 is: 3.424 > Kabsch RMSD of heavy atoms in res. *[4..80],*[86..119],*[129..132],for model 9 is: 3.079 > Kabsch RMSD of heavy atoms in res. *[4..80],*[86..119],*[129..132],for model 10 is: 5.960 > Kabsch RMSD of heavy atoms in res. *[4..80],*[86..119],*[129..132],for model 11 is: 3.379 > Kabsch RMSD of heavy atoms in res. *[4..80],*[86..119],*[129..132],for model 12 is: 5.956 > Kabsch RMSD of heavy atoms in res. *[4..80],*[86..119],*[129..132],for model 13 is: 3.292 > Kabsch RMSD of heavy atoms in res. *[4..80],*[86..119],*[129..132],for model 14 is: 4.110 > Kabsch RMSD of heavy atoms in res. *[4..80],*[86..119],*[129..132],for model 15 is: 4.126 > Kabsch RMSD of heavy atoms in res. *[4..80],*[86..119],*[129..132],for model 16 is: 3.470 > Kabsch RMSD of heavy atoms in res. *[4..80],*[86..119],*[129..132],for model 17 is: 2.862 > Kabsch RMSD of heavy atoms in res. *[4..80],*[86..119],*[129..132],for model 18 is: 2.807 > Kabsch RMSD of heavy atoms in res. *[4..80],*[86..119],*[129..132],for model 19 is: 3.660 > Kabsch RMSD of heavy atoms in res. *[4..80],*[86..119],*[129..132],for model 20 is: 4.092 > > Kabsch RMSD statistics for 20 structures: > Mean RMSD using as refer. str. `average' for res.[4..80],[86..119],[129..132], is: 4.026 > Range of RMSD values to reference struct. is 2.644 to 6.221 PdbStat> > 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 > do_average_coords(): Calc. average coordinates backbone > RMSD_coords : File name for RMSDs (def. `rmsd.pdbstat')?_ : > Kabsch RMSD of backbone atoms in res. *[4..80],*[86..119],*[129..132],for model 1 is: 4.608 > Kabsch RMSD of backbone atoms in res. *[4..80],*[86..119],*[129..132],for model 2 is: 4.021 > Kabsch RMSD of backbone atoms in res. *[4..80],*[86..119],*[129..132],for model 3 is: 4.531 > Kabsch RMSD of backbone atoms in res. *[4..80],*[86..119],*[129..132],for model 4 is: 2.649 (*) > Kabsch RMSD of backbone atoms in res. *[4..80],*[86..119],*[129..132],for model 5 is: 3.640 > Kabsch RMSD of backbone atoms in res. *[4..80],*[86..119],*[129..132],for model 6 is: 6.396 > Kabsch RMSD of backbone atoms in res. *[4..80],*[86..119],*[129..132],for model 7 is: 5.050 > Kabsch RMSD of backbone atoms in res. *[4..80],*[86..119],*[129..132],for model 8 is: 3.492 > Kabsch RMSD of backbone atoms in res. *[4..80],*[86..119],*[129..132],for model 9 is: 3.061 > Kabsch RMSD of backbone atoms in res. *[4..80],*[86..119],*[129..132],for model 10 is: 6.156 > Kabsch RMSD of backbone atoms in res. *[4..80],*[86..119],*[129..132],for model 11 is: 3.388 > Kabsch RMSD of backbone atoms in res. *[4..80],*[86..119],*[129..132],for model 12 is: 6.070 > Kabsch RMSD of backbone atoms in res. *[4..80],*[86..119],*[129..132],for model 13 is: 3.271 > Kabsch RMSD of backbone atoms in res. *[4..80],*[86..119],*[129..132],for model 14 is: 4.264 > Kabsch RMSD of backbone atoms in res. *[4..80],*[86..119],*[129..132],for model 15 is: 4.149 > Kabsch RMSD of backbone atoms in res. *[4..80],*[86..119],*[129..132],for model 16 is: 3.565 > Kabsch RMSD of backbone atoms in res. *[4..80],*[86..119],*[129..132],for model 17 is: 2.820 > Kabsch RMSD of backbone atoms in res. *[4..80],*[86..119],*[129..132],for model 18 is: 2.710 > Kabsch RMSD of backbone atoms in res. *[4..80],*[86..119],*[129..132],for model 19 is: 3.705 > Kabsch RMSD of backbone atoms in res. *[4..80],*[86..119],*[129..132],for model 20 is: 4.122 > > Kabsch RMSD statistics for 20 structures: > Mean RMSD using as refer. str. `average' for res.[4..80],[86..119],[129..132], is: 4.083 > Range of RMSD values to reference struct. is 2.649 to 6.396 PdbStat> > WRITER: Output file name ?:_ > WRITER: Coords, constraints, aco or sequence file? :_ > WRITER: ... backbone, heavy, full set? (back/heavy/all/select): > WRITER: What model ?_ : > WRITER: -- All models to be written > COORD_writer: Format (pdb/congen/RasMol) ? : PdbStat> PdbStat> *END* of program detected, BYE! ...