NMR Restraints Grid

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

image mrblock_id pdb_id cing stage program type subtype subsubtype
468894 1a7m cing 4-filtered-FRED Wattos check completeness distance


data_1a7m


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      20
    _NOE_completeness_stats.Residue_count                    180
    _NOE_completeness_stats.Total_atom_count                 2803
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            991
    _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      31.3
    _NOE_completeness_stats.Constraint_unexpanded_count      1629
    _NOE_completeness_stats.Constraint_count                 1629
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  2680
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   158
    _NOE_completeness_stats.Constraint_intraresidue_count    4
    _NOE_completeness_stats.Constraint_surplus_count         43
    _NOE_completeness_stats.Constraint_observed_count        1424
    _NOE_completeness_stats.Constraint_expected_count        2651
    _NOE_completeness_stats.Constraint_matched_count         829
    _NOE_completeness_stats.Constraint_unmatched_count       595
    _NOE_completeness_stats.Constraint_exp_nonobs_count      1822
    _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     497 889 377 42.4  0.8  .            
       medium-range   584 795 275 34.6  0.2  .            
       long-range     343 967 177 18.3 -1.0  .            
       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    30   20    0    0    1    0    1    3    5    0 .  10 66.7 66.7 
       shell 2.00 2.50   220  114    0    2   30    1   31    2   17    5 .  26 51.8 53.6 
       shell 2.50 3.00   467  241    0    2   72    5   78    6   31    3 .  44 51.6 52.3 
       shell 3.00 3.50   731  186    0    0    5    1   56    9   45    6 .  64 25.4 38.7 
       shell 3.50 4.00  1203  268    0    0    0    2   74   25   73    7 .  87 22.3 31.3 
       shell 4.00 4.50  1696  253    0    0    0    0   14   50   73   14 . 102 14.9 24.9 
       shell 4.50 5.00  2615  193    0    0    0    0    0   10   63    9 . 111  7.4 18.3 
       shell 5.00 5.50  3126   78    0    0    0    0    0    0   14    9 .  55  2.5 13.4 
       shell 5.50 6.00  3815   53    0    0    0    0    0    0    0    3 .  50  1.4 10.1 
       shell 6.00 6.50  4149   14    0    0    0    0    0    0    0    0 .  14  0.3  7.9 
       shell 6.50 7.00  4575    2    0    0    0    0    0    0    0    0 .   2  0.0  6.3 
       shell 7.00 7.50  4952    2    0    0    0    0    0    0    0    0 .   2  0.0  5.2 
       shell 7.50 8.00  5802    0    0    0    0    0    0    0    0    0 .   0  0.0  4.3 
       shell 8.00 8.50  5939    0    0    0    0    0    0    0    0    0 .   0  0.0  3.6 
       shell 8.50 9.00  6438    0    0    0    0    0    0    0    0    0 .   0  0.0  3.1 
       sums     .    . 45758 1424    0    4  108    9  254  105  321   56 . 567    .    . 
    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 SER 4  1  3  1 33.3 -0.1      . 
       1   2 PRO 5  1  6  1 16.7 -1.0 >sigma 
       1   3 LEU 7  1  8  1 12.5 -1.3 >sigma 
       1   4 PRO 5  2  7  2 28.6 -0.3      . 
       1   5 ILE 6  1  7  1 14.3 -1.2 >sigma 
       1   6 THR 4  2  9  2 22.2 -0.7      . 
       1   7 PRO 5  2  7  2 28.6 -0.3      . 
       1   8 VAL 5  4  8  3 37.5  0.2      . 
       1   9 ASN 6  6  8  4 50.0  0.9      . 
       1  10 ALA 3  8 16  5 31.3 -0.2      . 
       1  11 THR 4  4 15  3 20.0 -0.8      . 
       1  12 CYS 4 13 16  6 37.5  0.2      . 
       1  13 ALA 3  8 16  7 43.8  0.6      . 
       1  14 ILE 6 10 16  7 43.8  0.6      . 
       1  15 ARG 7  9 19  7 36.8  0.2      . 
       1  16 HIS 6  8  8  5 62.5  1.7 >sigma 
       1  17 PRO 5  4  7  3 42.9  0.5      . 
       1  18 CYS 4  1  7  0  0.0 -2.0 >sigma 
       1  19 HIS 6  4  6  3 50.0  0.9      . 
       1  20 GLY 3  6  6  4 66.7  1.9 >sigma 
       1  21 ASN 6  5  7  4 57.1  1.3 >sigma 
       1  22 LEU 7  5 36  4 11.1 -1.4 >sigma 
       1  23 MET 6  0 13  0  0.0 -2.0 >sigma 
       1  24 ASN 6  1 12  1  8.3 -1.5 >sigma 
       1  25 GLN 7 11 23  6 26.1 -0.5      . 
       1  26 ILE 6 29 67 16 23.9 -0.6      . 
       1  27 LYS 7  7 33  4 12.1 -1.3 >sigma 
       1  28 ASN 6 10 16  7 43.8  0.6      . 
       1  29 GLN 7 12 23  5 21.7 -0.7      . 
       1  30 LEU 7 12 80  7  8.8 -1.5 >sigma 
       1  31 ALA 3 24 22 13 59.1  1.5 >sigma 
       1  32 GLN 7  5 13  5 38.5  0.2      . 
       1  33 LEU 7 16 52 10 19.2 -0.9      . 
       1  34 ASN 6 37 35 21 60.0  1.5 >sigma 
       1  35 GLY 3 13  9  5 55.6  1.3 >sigma 
       1  36 SER 4 15 27 10 37.0  0.2      . 
       1  37 ALA 3 31 35 16 45.7  0.7      . 
       1  38 ASN 6 20 27 10 37.0  0.2      . 
       1  39 ALA 3 22 19 13 68.4  2.0 >sigma 
       1  40 LEU 7 21 76 13 17.1 -1.0 >sigma 
       1  41 PHE 7 37 80 23 28.8 -0.3      . 
       1  42 ILE 6 29 39 19 48.7  0.9      . 
       1  43 SER 4 14 16  6 37.5  0.2      . 
       1  44 TYR 6 48 81 29 35.8  0.1      . 
       1  45 TYR 6 56 67 34 50.7  1.0      . 
       1  46 THR 4 17 22 11 50.0  0.9      . 
       1  47 ALA 3 17 24  8 33.3 -0.1      . 
       1  48 GLN 7 13 54  9 16.7 -1.0 >sigma 
       1  49 GLY 3  7 10  2 20.0 -0.8      . 
       1  50 GLU 5  9 21  5 23.8 -0.6      . 
       1  51 PRO 5  7 18  3 16.7 -1.0 >sigma 
       1  52 PHE 7 24 63 10 15.9 -1.1 >sigma 
       1  53 PRO 5  9 30  7 23.3 -0.6      . 
       1  54 ASN 6  9 12  3 25.0 -0.5      . 
       1  55 ASN 6 24 24  9 37.5  0.2      . 
       1  56 LEU 7 47 47 23 48.9  0.9      . 
       1  57 ASP 4 13 16  9 56.3  1.3 >sigma 
       1  58 LYS 7 13 20  8 40.0  0.3      . 
       1  59 LEU 7 34 38 10 26.3 -0.5      . 
       1  60 CYS 4 25 27 12 44.4  0.6      . 
       1  61 GLY 3  5  8  3 37.5  0.2      . 
       1  62 PRO 5  5 12  4 33.3 -0.1      . 
       1  63 ASN 6  5 12  4 33.3 -0.1      . 
       1  64 VAL 5  4 11  4 36.4  0.1      . 
       1  65 THR 4  4 19  3 15.8 -1.1 >sigma 
       1  66 ASP 4  2  5  2 40.0  0.3      . 
       1  67 PHE 7 25 38 16 42.1  0.5      . 
       1  68 PRO 5  3 25  2  8.0 -1.6 >sigma 
       1  69 PRO 5  1  6  1 16.7 -1.0 >sigma 
       1  70 PHE 7 33 60 21 35.0  0.0      . 
       1  71 HIS 6  7  7  4 57.1  1.3 >sigma 
       1  72 ALA 3 15 25 10 40.0  0.3      . 
       1  73 ASN 6  8  9  4 44.4  0.6      . 
       1  74 GLY 3 13  7  6 85.7  3.0 >sigma 
       1  75 THR 4 17 22 11 50.0  0.9      . 
       1  76 GLU 5  8 23  6 26.1 -0.5      . 
       1  77 LYS 7 18 36 12 33.3 -0.1      . 
       1  78 ALA 3 19 31 12 38.7  0.3      . 
       1  79 LYS 7 11 53  5  9.4 -1.5 >sigma 
       1  80 LEU 7 14 65  9 13.8 -1.2 >sigma 
       1  81 VAL 5 25 46 16 34.8  0.0      . 
       1  82 GLU 5 14 29  9 31.0 -0.2      . 
       1  83 LEU 7 30 76 19 25.0 -0.5      . 
       1  84 TYR 6 69 77 40 51.9  1.0 >sigma 
       1  85 ARG 7 24 37 11 29.7 -0.3      . 
       1  86 MET 6 15 51  7 13.7 -1.2 >sigma 
       1  87 VAL 5 25 63 13 20.6 -0.8      . 
       1  88 ALA 3 18 33 15 45.5  0.7      . 
       1  89 TYR 6 26 40 14 35.0  0.0      . 
       1  90 LEU 7 23 60 13 21.7 -0.7      . 
       1  91 SER 4 15 32  8 25.0 -0.5      . 
       1  92 ALA 3 13 12  7 58.3  1.4 >sigma 
       1  93 SER 4 14 22  8 36.4  0.1      . 
       1  94 LEU 7 22 67 12 17.9 -1.0      . 
       1  95 THR 4 14 25 11 44.0  0.6      . 
       1  96 ASN 6 13 21 10 47.6  0.8      . 
       1  97 ILE 6  4 46  3  6.5 -1.6 >sigma 
       1  98 THR 4  9 36  8 22.2 -0.7      . 
       1  99 ARG 7 12 18  8 44.4  0.6      . 
       1 100 ASP 4  8 15  7 46.7  0.7      . 
       1 101 GLN 7 12 43  7 16.3 -1.1 >sigma 
       1 102 LYS 7 10 42  7 16.7 -1.0 >sigma 
       1 103 VAL 5 14 23  9 39.1  0.3      . 
       1 104 LEU 7 10 20  7 35.0  0.0      . 
       1 105 ASN 6 19 22 11 50.0  0.9      . 
       1 106 PRO 5  8 13  3 23.1 -0.7      . 
       1 107 SER 4 13 17  9 52.9  1.1 >sigma 
       1 108 ALA 3 17 41 13 31.7 -0.2      . 
       1 109 VAL 5 19 32 15 46.9  0.7      . 
       1 110 SER 4 11 17  8 47.1  0.8      . 
       1 111 LEU 7 21 65 10 15.4 -1.1 >sigma 
       1 112 HIS 6 22 50 12 24.0 -0.6      . 
       1 113 SER 4 14 15  7 46.7  0.7      . 
       1 114 LYS 7  6 20  3 15.0 -1.1 >sigma 
       1 115 LEU 7 12 69  7 10.1 -1.4 >sigma 
       1 116 ASN 6 20 23 13 56.5  1.3 >sigma 
       1 117 ALA 3 20 18 12 66.7  1.9 >sigma 
       1 118 THR 4 27 35 14 40.0  0.3      . 
       1 119 ILE 6 33 58 21 36.2  0.1      . 
       1 120 ASP 4 23 21 14 66.7  1.9 >sigma 
       1 121 VAL 5 21 29 13 44.8  0.6      . 
       1 122 MET 6 15 49 11 22.4 -0.7      . 
       1 123 ARG 7 16 22 10 45.5  0.7      . 
       1 124 GLY 3  8 16  5 31.3 -0.2      . 
       1 125 LEU 7 24 61 14 23.0 -0.7      . 
       1 126 LEU 7 56 56 31 55.4  1.2 >sigma 
       1 127 SER 4 17 15  6 40.0  0.3      . 
       1 128 ASN 6 16 26  8 30.8 -0.2      . 
       1 129 VAL 5 50 71 29 40.8  0.4      . 
       1 130 LEU 7 26 44 16 36.4  0.1      . 
       1 131 CYS 4 11 13  7 53.8  1.2 >sigma 
       1 132 ARG 7 10 27  7 25.9 -0.5      . 
       1 133 LEU 7 28 55 16 29.1 -0.3      . 
       1 134 CYS 4  7 12  2 16.7 -1.0 >sigma 
       1 135 ASN 6  2 11  1  9.1 -1.5 >sigma 
       1 136 LYS 7 11 13  6 46.2  0.7      . 
       1 137 TYR 6 25 33 14 42.4  0.5      . 
       1 138 ARG 7  4  6  2 33.3 -0.1      . 
       1 139 VAL 5  6 10  5 50.0  0.9      . 
       1 140 GLY 3  9 10  6 60.0  1.5 >sigma 
       1 141 HIS 6  8 10  5 50.0  0.9      . 
       1 142 VAL 5 27 34 12 35.3  0.1      . 
       1 143 ASP 4 10 13  7 53.8  1.2 >sigma 
       1 144 VAL 5  7 23  4 17.4 -1.0      . 
       1 145 PRO 5  0 12  0  0.0 -2.0 >sigma 
       1 146 PRO 5  0  9  0  0.0 -2.0 >sigma 
       1 147 VAL 5  0  7  0  0.0 -2.0 >sigma 
       1 148 PRO 5  0  9  0  0.0 -2.0 >sigma 
       1 149 ASP 4  3  7  3 42.9  0.5      . 
       1 150 HIS 6 16 13  7 53.8  1.2 >sigma 
       1 151 SER 4  8  8  6 75.0  2.4 >sigma 
       1 152 ASP 4  7 10  6 60.0  1.5 >sigma 
       1 153 LYS 7 13 29  7 24.1 -0.6      . 
       1 154 GLU 5 12 17  8 47.1  0.8      . 
       1 155 VAL 5 14 20  9 45.0  0.6      . 
       1 156 PHE 7 28 54 15 27.8 -0.4      . 
       1 157 GLN 7 15 34  8 23.5 -0.6      . 
       1 158 LYS 7 17 17  8 47.1  0.8      . 
       1 159 LYS 7  3 38  3  7.9 -1.6 >sigma 
       1 160 LYS 7 13 57  6 10.5 -1.4 >sigma 
       1 161 LEU 7 21 38  7 18.4 -0.9      . 
       1 162 GLY 3 13 29  6 20.7 -0.8      . 
       1 163 CYS 4 11 40  8 20.0 -0.8      . 
       1 164 GLN 7 12 28  8 28.6 -0.3      . 
       1 165 LEU 7 13 48  7 14.6 -1.2 >sigma 
       1 166 LEU 7 19 75  9 12.0 -1.3 >sigma 
       1 167 GLY 3 27 17 10 58.8  1.4 >sigma 
       1 168 THR 4 30 34 20 58.8  1.4 >sigma 
       1 169 TYR 6 45 58 23 39.7  0.3      . 
       1 170 LYS 7 23 37 12 32.4 -0.1      . 
       1 171 GLN 7 17 20  9 45.0  0.6      . 
       1 172 VAL 5 34 53 24 45.3  0.6      . 
       1 173 ILE 6 45 70 28 40.0  0.3      . 
       1 174 SER 4 24 19 13 68.4  2.0 >sigma 
       1 175 VAL 5 18 30 15 50.0  0.9      . 
       1 176 VAL 5 60 69 33 47.8  0.8      . 
       1 177 VAL 5 27 66 16 24.2 -0.6      . 
       1 178 GLN 7 13 18  7 38.9  0.3      . 
       1 179 ALA 3 19 31 10 32.3 -0.1      . 
       1 180 PHE 7 30 69 13 18.8 -0.9      . 
    stop_

save_



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