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
496687 2l82 17390 cing 4-filtered-FRED Wattos check completeness distance


data_2l82


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      20
    _NOE_completeness_stats.Residue_count                    162
    _NOE_completeness_stats.Total_atom_count                 2756
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            959
    _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      67.1
    _NOE_completeness_stats.Constraint_unexpanded_count      5063
    _NOE_completeness_stats.Constraint_count                 5063
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  2929
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   99
    _NOE_completeness_stats.Constraint_intraresidue_count    1104
    _NOE_completeness_stats.Constraint_surplus_count         404
    _NOE_completeness_stats.Constraint_observed_count        3456
    _NOE_completeness_stats.Constraint_expected_count        2662
    _NOE_completeness_stats.Constraint_matched_count         1785
    _NOE_completeness_stats.Constraint_unmatched_count       1671
    _NOE_completeness_stats.Constraint_exp_nonobs_count      877
    _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      977  767 516 67.3 -0.1  .            
       medium-range    942  622 433 69.6  0.9  .            
       long-range     1537 1273 836 65.7 -0.8  .            
       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    41   34    0    1    4   16    7    4    2    0 .   0 82.9 82.9 
       shell 2.00 2.50   261  228    0    0   53   86   54   25    7    1 .   2 87.4 86.8 
       shell 2.50 3.00   555  462    0    1   50  143  133   86   32   16 .   1 83.2 84.5 
       shell 3.00 3.50   667  466    0    0    5   60  133  141   58   46 .  23 69.9 78.1 
       shell 3.50 4.00  1138  595    0    0    0   27  122  208  132   69 .  37 52.3 67.1 
       shell 4.00 4.50  1786  744    0    0    0    0   24  222  278  134 .  86 41.7 56.9 
       shell 4.50 5.00  2380  501    0    0    0    0    0   39  160  160 . 142 21.1 44.4 
       shell 5.00 5.50  3089  273    0    0    0    0    0    3   23   88 . 159  8.8 33.3 
       shell 5.50 6.00  3507  113    0    0    0    0    0    0    1   12 . 100  3.2 25.4 
       shell 6.00 6.50  3893   33    0    0    0    0    0    0    0    0 .  33  0.8 19.9 
       shell 6.50 7.00  4382    7    0    0    0    0    0    0    0    0 .   7  0.2 15.9 
       shell 7.00 7.50  4697    0    0    0    0    0    0    0    0    0 .   0  0.0 13.1 
       shell 7.50 8.00  5248    0    0    0    0    0    0    0    0    0 .   0  0.0 10.9 
       shell 8.00 8.50  5801    0    0    0    0    0    0    0    0    0 .   0  0.0  9.2 
       shell 8.50 9.00  5918    0    0    0    0    0    0    0    0    0 .   0  0.0  8.0 
       sums     .    . 43363 3456    0    2  112  332  473  728  693  526 . 590    .    . 
    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 MET  6   0  3  0   0.0 -3.6 >sigma 
       1   2 SER  4  15 12  5  41.7 -1.3 >sigma 
       1   3 GLN  7  39 29 17  58.6 -0.3 .      
       1   4 ILE  6  97 61 41  67.2  0.2 .      
       1   5 PHE  7  75 62 39  62.9 -0.1 .      
       1   6 VAL  5  88 57 48  84.2  1.1 >sigma 
       1   7 VAL  5  59 59 30  50.8 -0.8 .      
       1   8 PHE  7  98 73 60  82.2  1.0 >sigma 
       1   9 SER  4  40 24 18  75.0  0.6 .      
       1  10 SER  4  14  7  3  42.9 -1.2 >sigma 
       1  11 ASP  4  27 21 18  85.7  1.2 >sigma 
       1  12 PRO  5  27 19 13  68.4  0.2 .      
       1  13 GLU  5  23 22 11  50.0 -0.8 .      
       1  14 ILE  6  75 54 38  70.4  0.3 .      
       1  15 LEU  7  83 63 45  71.4  0.4 .      
       1  16 LYS  7  39 32 22  68.8  0.3 .      
       1  17 GLU  5  47 34 22  64.7  0.0 .      
       1  18 ILE  6  77 74 42  56.8 -0.4 .      
       1  19 VAL  5  63 62 35  56.5 -0.4 .      
       1  20 ARG  7  29 23 13  56.5 -0.4 .      
       1  21 GLU  5  40 35 20  57.1 -0.4 .      
       1  22 ILE  6  59 71 36  50.7 -0.8 .      
       1  23 LYS  7  40 34 23  67.6  0.2 .      
       1  24 ARG  7  23 19 14  73.7  0.5 .      
       1  25 GLN  7  64 40 29  72.5  0.5 .      
       1  26 GLY  3  21 10  6  60.0 -0.2 .      
       1  27 VAL  5  40 40 20  50.0 -0.8 .      
       1  28 ARG  7  38 29 20  69.0  0.3 .      
       1  29 VAL  5  52 49 24  49.0 -0.9 .      
       1  30 VAL  5  51 52 31  59.6 -0.3 .      
       1  31 LEU  7 123 67 57  85.1  1.2 >sigma 
       1  32 LEU  7  90 63 48  76.2  0.7 .      
       1  33 TYR  6 106 59 48  81.4  1.0 .      
       1  34 SER  4  36 18 18 100.0  2.0 >sigma 
       1  35 ASP  4  31 24 15  62.5 -0.1 .      
       1  36 GLN  7  11  7  6  85.7  1.2 >sigma 
       1  37 ASP  4  21 16 13  81.3  1.0 .      
       1  38 GLU  5  14 16  8  50.0 -0.8 .      
       1  39 LYS  7  15 14 10  71.4  0.4 .      
       1  40 ARG  7  22 17 13  76.5  0.7 .      
       1  41 ARG  7  49 54 30  55.6 -0.5 .      
       1  42 ARG  7  22 25 14  56.0 -0.5 .      
       1  43 GLU  5  15 18  9  50.0 -0.8 .      
       1  44 ARG  7  31 19 14  73.7  0.5 .      
       1  45 LEU  7  79 58 39  67.2  0.2 .      
       1  46 GLU  5  27 30 19  63.3 -0.1 .      
       1  47 GLU  5  37 21 13  61.9 -0.1 .      
       1  48 PHE  7  94 68 53  77.9  0.8 .      
       1  49 GLU  5  41 29 21  72.4  0.5 .      
       1  50 LYS  7  31 25 17  68.0  0.2 .      
       1  51 GLN  7  43 28 22  78.6  0.8 .      
       1  52 GLY  3  14 11  8  72.7  0.5 .      
       1  53 VAL  5  67 51 33  64.7  0.0 .      
       1  54 ASP  4  35 22 17  77.3  0.7 .      
       1  55 VAL  5  92 49 43  87.8  1.3 >sigma 
       1  56 ARG  7  34 35 20  57.1 -0.4 .      
       1  57 THR  4  46 22 18  81.8  1.0 .      
       1  58 VAL  5  90 54 46  85.2  1.2 >sigma 
       1  59 GLU  5  20 16  9  56.3 -0.4 .      
       1  60 ASP  4  26 21 13  61.9 -0.1 .      
       1  61 LYS  7  41 30 19  63.3 -0.1 .      
       1  62 GLU  5  28 18 14  77.8  0.8 .      
       1  63 ASP  4  39 24 17  70.8  0.4 .      
       1  64 PHE  7  93 76 64  84.2  1.1 >sigma 
       1  65 ARG  7  38 39 20  51.3 -0.7 .      
       1  66 GLU  5  31 19 12  63.2 -0.1 .      
       1  67 ASN  6  41 30 22  73.3  0.5 .      
       1  68 ILE  6  93 64 51  79.7  0.9 .      
       1  69 ARG  7  34 29 19  65.5  0.1 .      
       1  70 GLU  5  24 19 12  63.2 -0.1 .      
       1  71 ILE  6  71 58 38  65.5  0.1 .      
       1  72 TRP 10  88 61 46  75.4  0.6 .      
       1  73 GLU  5  19 15  9  60.0 -0.2 .      
       1  74 ARG  7  31 25 16  64.0 -0.0 .      
       1  75 TYR  6  60 48 34  70.8  0.4 .      
       1  76 PRO  5  13 12  7  58.3 -0.3 .      
       1  77 GLN  7  13 15  6  40.0 -1.4 >sigma 
       1  78 LEU  7  43 49 21  42.9 -1.2 >sigma 
       1  79 ASP  4  12 12  3  25.0 -2.2 >sigma 
       1  80 VAL  5  60 48 32  66.7  0.1 .      
       1  81 VAL  5  45 53 28  52.8 -0.6 .      
       1  82 VAL  5  52 57 31  54.4 -0.6 .      
       1  83 ILE  6  85 68 46  67.6  0.2 .      
       1  84 VAL  5  79 52 43  82.7  1.0 >sigma 
       1  85 THR  4  40 26 19  73.1  0.5 .      
       1  86 THR  4  47 30 26  86.7  1.3 >sigma 
       1  87 ASP  4  17  9  6  66.7  0.1 .      
       1  88 ASP  4  25 17 12  70.6  0.4 .      
       1  89 LYS  7  32 22 19  86.4  1.2 >sigma 
       1  90 GLU  5  29 31 16  51.6 -0.7 .      
       1  91 TRP 10  92 66 50  75.8  0.6 .      
       1  92 ILE  6  87 54 50  92.6  1.6 >sigma 
       1  93 LYS  7  38 36 25  69.4  0.3 .      
       1  94 ASP  4  30 26 19  73.1  0.5 .      
       1  95 PHE  7 108 76 64  84.2  1.1 >sigma 
       1  96 ILE  6  74 56 34  60.7 -0.2 .      
       1  97 GLU  5  22 24 13  54.2 -0.6 .      
       1  98 GLU  5  42 38 23  60.5 -0.2 .      
       1  99 ALA  3  62 30 24  80.0  0.9 .      
       1 100 LYS  7  36 30 16  53.3 -0.6 .      
       1 101 GLU  5  23 16  8  50.0 -0.8 .      
       1 102 ARG  7  47 29 19  65.5  0.1 .      
       1 103 GLY  3  17 11  5  45.5 -1.1 >sigma 
       1 104 VAL  5  67 40 30  75.0  0.6 .      
       1 105 GLU  5  36 25 16  64.0 -0.0 .      
       1 106 VAL  5  60 49 27  55.1 -0.5 .      
       1 107 PHE  7  80 62 45  72.6  0.5 .      
       1 108 VAL  5  67 52 33  63.5 -0.0 .      
       1 109 VAL  5  60 52 34  65.4  0.1 .      
       1 110 TYR  6  79 51 38  74.5  0.6 .      
       1 111 ASN  6  56 34 22  64.7  0.0 .      
       1 112 ASN  6  31 16 10  62.5 -0.1 .      
       1 113 LYS  7  13  8  5  62.5 -0.1 .      
       1 114 ASP  4  19 16 11  68.8  0.3 .      
       1 115 ASP  4  19 12  9  75.0  0.6 .      
       1 116 ASP  4  20 14 10  71.4  0.4 .      
       1 117 ARG  7  31 21 15  71.4  0.4 .      
       1 118 ARG  7  41 40 23  57.5 -0.4 .      
       1 119 LYS  7  11 17  7  41.2 -1.3 >sigma 
       1 120 GLU  5  24 20 13  65.0  0.0 .      
       1 121 ALA  3  34 24 20  83.3  1.1 >sigma 
       1 122 GLN  7  39 34 20  58.8 -0.3 .      
       1 123 GLN  7  15 14  9  64.3  0.0 .      
       1 124 GLU  5  28 18 15  83.3  1.1 >sigma 
       1 125 PHE  7  74 58 51  87.9  1.3 >sigma 
       1 126 ARG  7  19 19 10  52.6 -0.7 .      
       1 127 SER  4  23 19 13  68.4  0.2 .      
       1 128 ASP  4  14  7  6  85.7  1.2 >sigma 
       1 129 GLY  3  12 12  7  58.3 -0.3 .      
       1 130 VAL  5  42 49 22  44.9 -1.1 >sigma 
       1 131 ASP  4  32 17 12  70.6  0.4 .      
       1 132 VAL  5  50 43 24  55.8 -0.5 .      
       1 133 ARG  7  45 32 23  71.9  0.4 .      
       1 134 THR  4  52 30 27  90.0  1.4 >sigma 
       1 135 VAL  5  69 45 39  86.7  1.3 >sigma 
       1 136 SER  4  16 13  7  53.8 -0.6 .      
       1 137 ASP  4  31 20 15  75.0  0.6 .      
       1 138 LYS  7  49 43 32  74.4  0.6 .      
       1 139 GLU  5  20 21 11  52.4 -0.7 .      
       1 140 GLU  5  38 31 23  74.2  0.6 .      
       1 141 LEU  7  73 72 38  52.8 -0.6 .      
       1 142 ILE  6  77 58 38  65.5  0.1 .      
       1 143 GLU  5  29 28 16  57.1 -0.4 .      
       1 144 GLN  7  67 40 27  67.5  0.2 .      
       1 145 VAL  5  66 55 28  50.9 -0.7 .      
       1 146 ARG  7  46 36 23  63.9 -0.0 .      
       1 147 ARG  7  34 26 16  61.5 -0.2 .      
       1 148 PHE  7  60 56 35  62.5 -0.1 .      
       1 149 VAL  5  62 41 27  65.9  0.1 .      
       1 150 ARG  7  23 19 14  73.7  0.5 .      
       1 151 LYS  7  44 32 25  78.1  0.8 .      
       1 152 VAL  5  50 30 22  73.3  0.5 .      
       1 153 GLY  3  17 14 11  78.6  0.8 .      
       1 154 SER  4  14  7  4  57.1 -0.4 .      
       1 155 LEU  7  15  7  7 100.0  2.0 >sigma 
       1 156 GLU  5  10  9  7  77.8  0.8 .      
       1 157 HIS  6   3  7  3  42.9 -1.2 >sigma 
       1 158 HIS  6   0  6  0   0.0 -3.6 >sigma 
       1 159 HIS  6   0  8  0   0.0 -3.6 >sigma 
       1 160 HIS  6   0  8  0   0.0 -3.6 >sigma 
       1 161 HIS  6   0  8  0   0.0 -3.6 >sigma 
       1 162 HIS  6   0  4  0   0.0 -3.6 >sigma 
    stop_

save_



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Contact the webmaster for help, if required. Tuesday, September 22, 2020 7:50:12 AM GMT (wattos1)