NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage program type subtype subsubtype
633394 5z5r 36158 cing 4-filtered-FRED Wattos check completeness distance


data_5z5r


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      20
    _NOE_completeness_stats.Residue_count                    27
    _NOE_completeness_stats.Total_atom_count                 399
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            128
    _NOE_completeness_stats.Use_intra_residue_restraints     no
    _NOE_completeness_stats.Redundancy_threshold_pct         5.0
    _NOE_completeness_stats.Distance_averaging_power         1.00
    _NOE_completeness_stats.Completeness_cutoff              4.00
    _NOE_completeness_stats.Completeness_cumulative_pct      29.5
    _NOE_completeness_stats.Constraint_unexpanded_count      126
    _NOE_completeness_stats.Constraint_count                 126
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  139
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   34
    _NOE_completeness_stats.Constraint_intraresidue_count    32
    _NOE_completeness_stats.Constraint_surplus_count         7
    _NOE_completeness_stats.Constraint_observed_count        53
    _NOE_completeness_stats.Constraint_expected_count        132
    _NOE_completeness_stats.Constraint_matched_count         39
    _NOE_completeness_stats.Constraint_unmatched_count       14
    _NOE_completeness_stats.Constraint_exp_nonobs_count      93
    _NOE_completeness_stats.Details                          
;
A detailed methodology description is available at:
http://nmr.cmbi.ru.nl/~jd/wattos/doc/Wattos/Soup/Constraint/dc_completeness.html

Please note that the contributions in ambiguous restraints are considered
separate 'restraints' for the sets defined below.
The cut off for all statistics except those in the by-shell table is
given below by the above tag: _NOE_completeness_stats.Completeness_cutoff

Description of the tags in this list:
*  1 * Administrative tag
*  2 * Administrative tag
*  3 * Administrative tag
*  4 * Number of models
*  5 * Number of residues
*  6 * Number of atoms
*  7 * Standard set name of observable atom definitions
see: Doreleijers et al., J.Biomol.NMR 14, 123-132 (1999).
*  8 * Observable atom(group)s
*  9 * Include intra residue restraints
*  10 * Surplus threshold for determining redundant restraints
*  11 * Power for averaging the distance over models
*  12 * Up to what distance are NOEs expected
*  13 * Cumulative completeness percentage
*  14 * Number of unexpanded restraints in restraint list.
*  15 * Number of restraints in restraint list.           Set U
*  16 * Expected restraints based on criteria in list.    Set V
Set V differs from set B only if intra residue restraints are analyzed.
*  17 * Exceptional restraints, i.e. with an unknown atom.Set E
*  18 * Not observable NOEs with e.g. hydroxyl Ser HG.    Set O
Even though restraints with these atom types might have been observed they are
excluded from the analysis.
*  19 * Intra-residue restraints if not to be analyzed.   Set I
*  20 * Surplus like double restraints.                   Set S
*  21 * Observed restraints.                              Set A = U - (E u O u I u S)
*  22 * Expected restraints based on criteria as in A.    Set B = V - (I u S)
*  23 * Observed restraints matched to the expected.      Set M = A n B
*  24 * Observed restraints that were not expected.       Set C = A - M
*  25 * Expected restraints that were not observed.       Set D = B - M
*  26 * This tag

Description of the tags in the class table:
*  1 * Class of restraint. Note that 'medium-range' involves (2<=i<=4) contacts.
Possible values are: intraresidue,sequential,medium-range,long-range, and intermolecular.
*  2 * Observed restraints.                              Set A = U - (E u O u I u S)
*  3 * Expected restraints based on criteria as in A.    Set B = V - (I u S)
*  4 * Observed restraints matched to the expected.      Set M = A n B
*  5 * Completeness percentage
*  6 * Standard deviation from the average over the classes.
*  7 * Extra information
*  8 * Administrative tag
*  9 * Administrative tag

Description of the tags in the shell table.
The first row shows the lower limit of the shells requested and
The last row shows the total number of restraints over the shells.
*  1 * Description of the content of the row: edges, shell, or sums.
The value determines the meaning of the values to the nine 'Matched_shell_x' tags among others.
*  2 * Lower limit of shell of expected restraints.
*  3 * Upper limit of shell of expected restraints.
*  4 * Expected restraints based on criteria as in A.    Set B = V - (I u S)
*  5 * Observed restraints matched to the expected.      Set M = A n B
*  6 * Matched restraints with experimental distance in shell 1
*  7 * Matched restraints with experimental distance in shell 2
*  8 * Matched restraints with experimental distance in shell 3
*  9 * Matched restraints with experimental distance in shell 4
*  10 * Matched restraints with experimental distance in shell 5
*  11 * Matched restraints with experimental distance in shell 6
*  12 * Matched restraints with experimental distance in shell 7
*  13 * Matched restraints with experimental distance in shell 8
*  14 * Matched restraints with experimental distance in shell 9
*  15 * Matched restraints overflowing the last shell
*  16 * Completeness percentage for this shell
*  17 * Completeness percentage up to upper limit of this shell
*  18 * Administrative tag
*  19 * Administrative tag

Description of the tags in the residue table:
*  1 * Chain identifier
*  2 * Residue number
*  3 * Residue name
*  4 * Observable atom(group)s for this residue.
*  5 * Observed restraints.                              Set A = U - (E u O u I u S)
*  6 * Expected restraints based on criteria as in A.    Set B = V - (I u S)
*  7 * Observed restraints matched to the expected.      Set M = A n B
*  8 * Completeness percentage
*  9 * Standard deviation from the average over the residues.
*  10 * Extra information
*  11 * Administrative tag
*  12 * Administrative tag
;


    loop_
       _NOE_completeness_class.Type
       _NOE_completeness_class.Constraint_observed_count
       _NOE_completeness_class.Constraint_expected_count
       _NOE_completeness_class.Constraint_matched_count
       _NOE_completeness_class.Completeness_cumulative_pct
       _NOE_completeness_class.Std_dev
       _NOE_completeness_class.Details

       intraresidue    0  0  0    .    . "no intras"   
       sequential     26 78 21 26.9 -0.1  .            
       medium-range    4 24  3 12.5 -0.8  .            
       long-range     23 30 15 50.0  0.9  .            
       intermolecular  0  0  0    .    . "no multimer" 
    stop_

    loop_
       _NOE_completeness_shell.Type
       _NOE_completeness_shell.Shell_start
       _NOE_completeness_shell.Shell_end
       _NOE_completeness_shell.Constraint_expected_count
       _NOE_completeness_shell.Constraint_matched_count
       _NOE_completeness_shell.Matched_shell_1
       _NOE_completeness_shell.Matched_shell_2
       _NOE_completeness_shell.Matched_shell_3
       _NOE_completeness_shell.Matched_shell_4
       _NOE_completeness_shell.Matched_shell_5
       _NOE_completeness_shell.Matched_shell_6
       _NOE_completeness_shell.Matched_shell_7
       _NOE_completeness_shell.Matched_shell_8
       _NOE_completeness_shell.Matched_shell_9
       _NOE_completeness_shell.Matched_shell_overflow
       _NOE_completeness_shell.Completeness_shell_pct
       _NOE_completeness_shell.Completeness_cumulative_pct

       edges    .    .    .  . 2.00 2.50 3.00 3.50 4.00 4.50 5.00 5.50 . .     .     . 
       shell 0.00 2.00    2  2    0    0    1    0    1    0    0    0 . 0 100.0 100.0 
       shell 2.00 2.50   11  7    0    0    4    1    2    0    0    0 . 0  63.6  69.2 
       shell 2.50 3.00   18  5    0    0    0    0    0    3    2    0 . 0  27.8  45.2 
       shell 3.00 3.50   38 13    0    0    4    2    3    0    2    2 . 0  34.2  39.1 
       shell 3.50 4.00   63 12    0    0    0    1    4    2    1    4 . 0  19.0  29.5 
       shell 4.00 4.50   80  6    0    0    0    0    0    1    4    1 . 0   7.5  21.2 
       shell 4.50 5.00  131  6    0    0    0    0    0    2    4    0 . 0   4.6  14.9 
       shell 5.00 5.50  171  0    0    0    0    0    0    0    0    0 . 0   0.0   9.9 
       shell 5.50 6.00  181  2    0    0    0    0    0    0    1    1 . 0   1.1   7.6 
       shell 6.00 6.50  220  0    0    0    0    0    0    0    0    0 . 0   0.0   5.8 
       shell 6.50 7.00  234  0    0    0    0    0    0    0    0    0 . 0   0.0   4.6 
       shell 7.00 7.50  264  0    0    0    0    0    0    0    0    0 . 0   0.0   3.8 
       shell 7.50 8.00  276  0    0    0    0    0    0    0    0    0 . 0   0.0   3.1 
       shell 8.00 8.50  304  0    0    0    0    0    0    0    0    0 . 0   0.0   2.7 
       shell 8.50 9.00  308  0    0    0    0    0    0    0    0    0 . 0   0.0   2.3 
       sums     .    . 2301 53    0    0    9    4   10    8   14    8 . 0     .     . 
    stop_

    loop_
       _NOE_completeness_comp.Entity_assembly_ID
       _NOE_completeness_comp.Comp_index_ID
       _NOE_completeness_comp.Comp_ID
       _NOE_completeness_comp.Obs_atom_count
       _NOE_completeness_comp.Constraint_observed_count
       _NOE_completeness_comp.Constraint_expected_count
       _NOE_completeness_comp.Constraint_matched_count
       _NOE_completeness_comp.Completeness_cumulative_pct
       _NOE_completeness_comp.Std_dev
       _NOE_completeness_comp.Details

       1  1 LYS 7  0  2  0  0.0 -1.4 >sigma 
       1  2 LYS 7  0  7  0  0.0 -1.4 >sigma 
       1  3 LYS 7  0 10  0  0.0 -1.4 >sigma 
       1  4 SER 4  1 10  1 10.0 -0.8 .      
       1  5 GLY 3  1  8  1 12.5 -0.7 .      
       1  6 VAL 5 12 27 11 40.7  0.8 .      
       1  7 ILE 6 10 30  6 20.0 -0.3 .      
       1  8 PRO 5 11 12  5 41.7  0.8 .      
       1 10 VAL 5  4 20  4 20.0 -0.3 .      
       1 12 HIS 6  4  5  3 60.0  1.7 >sigma 
       1 13 ASP 4  3  8  3 37.5  0.6 .      
       1 14 CYS 4  2  5  2 40.0  0.7 .      
       1 15 HIS 6  2  5  2 40.0  0.7 .      
       1 16 MET 6  2  8  1 12.5 -0.7 .      
       1 17 ASN 6  1  7  0  0.0 -1.4 >sigma 
       1 19 PHE 7  3  9  3 33.3  0.4 .      
       1 20 GLN 7  6 10  6 60.0  1.7 >sigma 
       1 21 PHE 7 24 34 16 47.1  1.1 >sigma 
       1 22 VAL 5  3  9  3 33.3  0.4 .      
       1 23 PHE 7  2  8  2 25.0 -0.1 .      
       1 25 CYS 4  7 11  4 36.4  0.5 .      
       1 26 CYS 4  8 16  5 31.3  0.3 .      
       1 27 SER 4  0  3  0  0.0 -1.4 >sigma 
    stop_

save_



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