NMR Restraints Grid

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

image mrblock_id pdb_id cing in_recoord stage program type subtype subsubtype
468459 1a24 cing recoord 4-filtered-FRED Wattos check completeness distance


data_1a24


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      20
    _NOE_completeness_stats.Residue_count                    189
    _NOE_completeness_stats.Total_atom_count                 2952
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            1029
    _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      38.9
    _NOE_completeness_stats.Constraint_unexpanded_count      1699
    _NOE_completeness_stats.Constraint_count                 1707
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  2734
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   126
    _NOE_completeness_stats.Constraint_intraresidue_count    0
    _NOE_completeness_stats.Constraint_surplus_count         13
    _NOE_completeness_stats.Constraint_observed_count        1568
    _NOE_completeness_stats.Constraint_expected_count        2726
    _NOE_completeness_stats.Constraint_matched_count         1060
    _NOE_completeness_stats.Constraint_unmatched_count       508
    _NOE_completeness_stats.Constraint_exp_nonobs_count      1666
    _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     647  843 506 60.0  1.0  .            
       medium-range   462  761 262 34.4 -0.3  .            
       long-range     459 1122 292 26.0 -0.7  .            
       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    44   27    0    1    3    1    2    2    2    3 .  13 61.4 61.4 
       shell 2.00 2.50   239  149    0   34   32    3    4    8   18    9 .  41 62.3 62.2 
       shell 2.50 3.00   516  264    0    5   82   10   26   14   43   18 .  66 51.2 55.1 
       shell 3.00 3.50   758  291    0    1   24   46   45   33   54   21 .  67 38.4 46.9 
       shell 3.50 4.00  1169  329    0    0    1   51   52   45   60   31 .  89 28.1 38.9 
       shell 4.00 4.50  1806  304    0    0    0    4   23   65   89   39 .  84 16.8 30.1 
       shell 4.50 5.00  2605  142    0    0    0    0    5   33   20   26 .  58  5.5 21.1 
       shell 5.00 5.50  3032   42    0    0    0    0    0    2    6    3 .  31  1.4 15.2 
       shell 5.50 6.00  3719   18    0    0    0    0    0    0    0    1 .  17  0.5 11.3 
       shell 6.00 6.50  3917    0    0    0    0    0    0    0    0    0 .   0  0.0  8.8 
       shell 6.50 7.00  4488    2    0    0    0    0    0    0    0    0 .   2  0.0  7.0 
       shell 7.00 7.50  4805    0    0    0    0    0    0    0    0    0 .   0  0.0  5.8 
       shell 7.50 8.00  5439    0    0    0    0    0    0    0    0    0 .   0  0.0  4.8 
       shell 8.00 8.50  5784    0    0    0    0    0    0    0    0    0 .   0  0.0  4.1 
       shell 8.50 9.00  6114    0    0    0    0    0    0    0    0    0 .   0  0.0  3.5 
       sums     .    . 44435 1568    0   41  142  115  157  202  292  151 . 468    .    . 
    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 ALA  3  5  4  3  75.0  2.0 >sigma 
       1   2 GLN  7 10  6  5  83.3  2.5 >sigma 
       1   3 TYR  6 27 35  9  25.7 -1.1 >sigma 
       1   4 GLU  5 13 12  6  50.0  0.4 .      
       1   5 ASP  4 15  9  9 100.0  3.6 >sigma 
       1   6 GLY  3 12 14  9  64.3  1.3 >sigma 
       1   7 LYS  7 10 20  8  40.0 -0.2 .      
       1   8 GLN  7 10 28  8  28.6 -0.9 .      
       1   9 TYR  6 31 48 20  41.7 -0.1 .      
       1  10 THR  4 18 26 11  42.3 -0.0 .      
       1  11 THR  4 17 16 12  75.0  2.0 >sigma 
       1  12 LEU  7 27 41 18  43.9  0.1 .      
       1  13 GLU  5  6 12  5  41.7 -0.1 .      
       1  14 LYS  7  6 17  5  29.4 -0.8 .      
       1  15 PRO  5  7 18  5  27.8 -0.9 .      
       1  16 VAL  5 17 30 11  36.7 -0.4 .      
       1  17 ALA  3 10  8  7  87.5  2.8 >sigma 
       1  18 GLY  3  5  7  5  71.4  1.8 >sigma 
       1  19 ALA  3 15 22 10  45.5  0.2 .      
       1  20 PRO  5  8 38  7  18.4 -1.5 >sigma 
       1  21 GLN  7 17 34 14  41.2 -0.1 .      
       1  22 VAL  5 28 52 20  38.5 -0.3 .      
       1  23 LEU  7 31 65 23  35.4 -0.5 .      
       1  24 GLU  5 13 28 11  39.3 -0.2 .      
       1  25 PHE  7 16 69 12  17.4 -1.6 >sigma 
       1  26 PHE  7 32 41 18  43.9  0.1 .      
       1  27 SER  4  8 32  5  15.6 -1.7 >sigma 
       1  28 PHE  7 38 55 12  21.8 -1.3 >sigma 
       1  29 PHE  7 20 52 16  30.8 -0.8 .      
       1  30 CYS  4  9 22  5  22.7 -1.3 >sigma 
       1  31 PRO  5  4  9  1  11.1 -2.0 >sigma 
       1  32 HIS  6  7 21  4  19.0 -1.5 >sigma 
       1  33 CYS  4 10 28  7  25.0 -1.1 >sigma 
       1  34 TYR  6 23 40 13  32.5 -0.6 .      
       1  35 GLN  7 21 33 18  54.5  0.7 .      
       1  36 PHE  7 24 32 16  50.0  0.4 .      
       1  37 GLU  5  9 17  7  41.2 -0.1 .      
       1  38 GLU  5  7 22  7  31.8 -0.7 .      
       1  39 VAL  5 13 27 12  44.4  0.1 .      
       1  40 LEU  7 17 45 11  24.4 -1.1 >sigma 
       1  41 HIS  6  7 13  6  46.2  0.2 .      
       1  42 ILE  6 31 49 21  42.9 -0.0 .      
       1  43 SER  4  8 19  6  31.6 -0.7 .      
       1  44 ASP  4  8 14  6  42.9 -0.0 .      
       1  45 ASN  6 14 19 12  63.2  1.3 >sigma 
       1  46 VAL  5 14 32 10  31.3 -0.7 .      
       1  47 LYS  7 15 32 10  31.3 -0.7 .      
       1  48 LYS  7 11 13  9  69.2  1.6 >sigma 
       1  49 LYS  7 10 17  7  41.2 -0.1 .      
       1  50 LEU  7 16 40 12  30.0 -0.8 .      
       1  51 PRO  5 12 13 10  76.9  2.1 >sigma 
       1  52 GLU  5 12  8  8 100.0  3.6 >sigma 
       1  53 GLY  3  9  9  6  66.7  1.5 >sigma 
       1  54 VAL  5 13 32 11  34.4 -0.5 .      
       1  55 LYS  7 12 19  7  36.8 -0.4 .      
       1  56 MET  6 17 32 12  37.5 -0.3 .      
       1  57 THR  4 20 26 14  53.8  0.7 .      
       1  58 LYS  7 18 24  7  29.2 -0.9 .      
       1  59 TYR  6 23 47 16  34.0 -0.6 .      
       1  60 HIS  6 14 38  8  21.1 -1.4 >sigma 
       1  61 VAL  5 23 49 19  38.8 -0.3 .      
       1  62 ASN  6 11 20  5  25.0 -1.1 >sigma 
       1  63 PHE  7 16 33 11  33.3 -0.6 .      
       1  64 MET  6 14 18 10  55.6  0.8 .      
       1  65 GLY  3  6 13  3  23.1 -1.2 >sigma 
       1  66 GLY  3  5  9  3  33.3 -0.6 .      
       1  67 ASP  4  6 13  5  38.5 -0.3 .      
       1  68 LEU  7 18 72 12  16.7 -1.6 >sigma 
       1  69 GLY  3  9 26  6  23.1 -1.2 >sigma 
       1  70 LYS  7 16 18  8  44.4  0.1 .      
       1  71 ASP  4 10 27 10  37.0 -0.4 .      
       1  72 LEU  7 29 66 24  36.4 -0.4 .      
       1  73 THR  4 20 35 13  37.1 -0.4 .      
       1  74 GLN  7 19 39 13  33.3 -0.6 .      
       1  75 ALA  3 21 36 15  41.7 -0.1 .      
       1  76 TRP 10 30 47 13  27.7 -0.9 .      
       1  77 ALA  3 17 39 14  35.9 -0.4 .      
       1  78 VAL  5 21 59 16  27.1 -1.0 .      
       1  79 ALA  3 20 40 16  40.0 -0.2 .      
       1  80 MET  6 10 23  8  34.8 -0.5 .      
       1  81 ALA  3 11 28  9  32.1 -0.7 .      
       1  82 LEU  7 16 44 11  25.0 -1.1 >sigma 
       1  83 GLY  3 13 11  7  63.6  1.3 >sigma 
       1  84 VAL  5 38 61 25  41.0 -0.1 .      
       1  85 GLU  5 12 23  9  39.1 -0.2 .      
       1  86 ASP  4  8 14  6  42.9 -0.0 .      
       1  87 LYS  7 23 36 16  44.4  0.1 .      
       1  88 VAL  5 38 61 26  42.6 -0.0 .      
       1  89 THR  4 30 37 16  43.2  0.0 .      
       1  90 VAL  5 25 20 14  70.0  1.7 >sigma 
       1  91 PRO  5 21 35 16  45.7  0.2 .      
       1  92 LEU  7 29 72 21  29.2 -0.9 .      
       1  93 PHE  7 39 54 18  33.3 -0.6 .      
       1  94 GLU  5  9 18  7  38.9 -0.2 .      
       1  95 GLY  3 11 21  9  42.9 -0.0 .      
       1  96 VAL  5 39 47 27  57.4  0.9 .      
       1  97 GLN  7 17 27  7  25.9 -1.1 >sigma 
       1  98 LYS  7  9  9  5  55.6  0.8 .      
       1  99 THR  4 10 17  7  41.2 -0.1 .      
       1 100 GLN  7 16 17 13  76.5  2.1 >sigma 
       1 101 THR  4 12 19  8  42.1 -0.0 .      
       1 102 ILE  6 39 56 28  50.0  0.4 .      
       1 103 ARG  7 11 17  6  35.3 -0.5 .      
       1 104 SER  4 12 28  8  28.6 -0.9 .      
       1 105 ALA  3 16 30 10  33.3 -0.6 .      
       1 106 SER  4 10 16  8  50.0  0.4 .      
       1 107 ASP  4 13 25 10  40.0 -0.2 .      
       1 108 ILE  6 42 64 30  46.9  0.2 .      
       1 109 ARG  7 17 31 13  41.9 -0.1 .      
       1 110 ASP  4 13 16  9  56.3  0.8 .      
       1 111 VAL  5 26 50 19  38.0 -0.3 .      
       1 112 PHE  7 17 71 11  15.5 -1.7 >sigma 
       1 113 ILE  6 29 42 18  42.9 -0.0 .      
       1 114 ASN  6 14 18 11  61.1  1.1 >sigma 
       1 115 ALA  3 22 31 16  51.6  0.5 .      
       1 116 GLY  3  8 12  8  66.7  1.5 >sigma 
       1 117 ILE  6 25 53 18  34.0 -0.6 .      
       1 118 LYS  7 10 20  6  30.0 -0.8 .      
       1 119 GLY  3 13 17  9  52.9  0.6 .      
       1 120 GLU  5 10 12  7  58.3  1.0 .      
       1 121 GLU  5 11 22  9  40.9 -0.1 .      
       1 122 TYR  6 19 49 13  26.5 -1.0 >sigma 
       1 123 ASP  4 13 20 10  50.0  0.4 .      
       1 124 ALA  3 14 15  9  60.0  1.1 >sigma 
       1 125 ALA  3 19 27 14  51.9  0.6 .      
       1 126 TRP 10 20 39 13  33.3 -0.6 .      
       1 127 ASN  6 14 12  8  66.7  1.5 >sigma 
       1 128 SER  4 15 21  9  42.9 -0.0 .      
       1 129 PHE  7 11 14  7  50.0  0.4 .      
       1 130 VAL  5 21 23 12  52.2  0.6 .      
       1 131 VAL  5 18 56 14  25.0 -1.1 >sigma 
       1 132 LYS  7 15 26 10  38.5 -0.3 .      
       1 133 SER  4 10 18  8  44.4  0.1 .      
       1 134 LEU  7 24 35 12  34.3 -0.5 .      
       1 135 VAL  5 30 44 17  38.6 -0.3 .      
       1 136 ALA  3 18 21 11  52.4  0.6 .      
       1 137 GLN  7  9 19  7  36.8 -0.4 .      
       1 138 GLN  7 11 38  8  21.1 -1.4 >sigma 
       1 139 GLU  5  6 20  4  20.0 -1.4 >sigma 
       1 140 LYS  7 12 21  7  33.3 -0.6 .      
       1 141 ALA  3 23 27 14  51.9  0.6 .      
       1 142 ALA  3 21 33 13  39.4 -0.2 .      
       1 143 ALA  3 15 15 11  73.3  1.9 >sigma 
       1 144 ASP  4 21 20 15  75.0  2.0 >sigma 
       1 145 VAL  5 37 54 26  48.1  0.3 .      
       1 146 GLN  7 12 13  9  69.2  1.6 >sigma 
       1 147 LEU  7 30 59 25  42.4 -0.0 .      
       1 148 ARG  7  9  9  5  55.6  0.8 .      
       1 149 GLY  3 11 14  7  50.0  0.4 .      
       1 150 VAL  5 30 39 23  59.0  1.0 >sigma 
       1 151 PRO  5  7 21  7  33.3 -0.6 .      
       1 152 ALA  3 18 29 13  44.8  0.1 .      
       1 153 MET  6 17 41 12  29.3 -0.8 .      
       1 154 PHE  7 32 71 25  35.2 -0.5 .      
       1 155 VAL  5 26 59 20  33.9 -0.6 .      
       1 156 ASN  6 22 22 11  50.0  0.4 .      
       1 157 GLY  3  9 24  7  29.2 -0.9 .      
       1 158 LYS  7 13 30 10  33.3 -0.6 .      
       1 159 TYR  6 29 47 20  42.6 -0.0 .      
       1 160 GLN  7 13 39  6  15.4 -1.7 >sigma 
       1 161 LEU  7 28 48 17  35.4 -0.5 .      
       1 162 ASN  6 12 16  7  43.8  0.1 .      
       1 163 PRO  5  4 16  2  12.5 -1.9 >sigma 
       1 164 GLN  7  8  9  4  44.4  0.1 .      
       1 165 GLY  3  6  8  5  62.5  1.2 >sigma 
       1 166 MET  6  5 11  3  27.3 -1.0 .      
       1 167 ASP  4  7  9  3  33.3 -0.6 .      
       1 168 THR  4 10  9  5  55.6  0.8 .      
       1 169 SER  4  6  6  5  83.3  2.5 >sigma 
       1 170 ASN  6 11 13  7  53.8  0.7 .      
       1 171 MET  6 12 20  8  40.0 -0.2 .      
       1 172 ASP  4 16 14  9  64.3  1.3 >sigma 
       1 173 VAL  5 26 25 16  64.0  1.3 >sigma 
       1 174 PHE  7 12 29 12  41.4 -0.1 .      
       1 175 VAL  5 24 40 20  50.0  0.4 .      
       1 176 GLN  7 16 17 12  70.6  1.7 >sigma 
       1 177 GLN  7 10 23  8  34.8 -0.5 .      
       1 178 TYR  6 21 39 15  38.5 -0.3 .      
       1 179 ALA  3 13 24 11  45.8  0.2 .      
       1 180 ASP  4  9 18  7  38.9 -0.2 .      
       1 181 THR  4 27 37 18  48.6  0.4 .      
       1 182 VAL  5 30 44 17  38.6 -0.3 .      
       1 183 LYS  7  9 21  7  33.3 -0.6 .      
       1 184 TYR  6 21 33 14  42.4 -0.0 .      
       1 185 LEU  7 50 59 31  52.5  0.6 .      
       1 186 SER  4 13 17  8  47.1  0.3 .      
       1 187 GLU  5  6 14  5  35.7 -0.4 .      
       1 188 LYS  7 20 29 11  37.9 -0.3 .      
       1 189 LYS  7  5  5  3  60.0  1.1 >sigma 
    stop_

save_



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