data_5iq5


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      21
    _NOE_completeness_stats.Residue_count                    166
    _NOE_completeness_stats.Total_atom_count                 2416
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            833
    _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      29.6
    _NOE_completeness_stats.Constraint_unexpanded_count      1510
    _NOE_completeness_stats.Constraint_count                 1510
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  2137
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   0
    _NOE_completeness_stats.Constraint_intraresidue_count    182
    _NOE_completeness_stats.Constraint_surplus_count         81
    _NOE_completeness_stats.Constraint_observed_count        1247
    _NOE_completeness_stats.Constraint_expected_count        2083
    _NOE_completeness_stats.Constraint_matched_count         616
    _NOE_completeness_stats.Constraint_unmatched_count       631
    _NOE_completeness_stats.Constraint_exp_nonobs_count      1467
    _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     435  641 247 38.5  0.7  .            
       medium-range   388  406 138 34.0  0.3  .            
       long-range     424 1036 231 22.3 -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     6    3    0    0    0    1    0    1    0    1 .   0 50.0 50.0 
       shell 2.00 2.50   218   80    0    0    1   12   47    6    4    8 .   2 36.7 37.1 
       shell 2.50 3.00   389  176    0    0    1    9  109   21   15   11 .  10 45.2 42.3 
       shell 3.00 3.50   544  157    0    0    0    1   43   59   25   13 .  16 28.9 36.0 
       shell 3.50 4.00   926  200    0    0    0    1   19   99   46   22 .  13 21.6 29.6 
       shell 4.00 4.50  1412  298    0    0    0    0    4   75  141   51 .  27 21.1 26.2 
       shell 4.50 5.00  2061  210    0    0    0    0    0   18   61   72 .  59 10.2 20.2 
       shell 5.00 5.50  2490   99    0    0    0    0    0    0   16   49 .  34  4.0 15.2 
       shell 5.50 6.00  2818   23    0    0    0    0    0    0    0   12 .  11  0.8 11.5 
       shell 6.00 6.50  3157    1    0    0    0    0    0    0    0    0 .   1  0.0  8.9 
       shell 6.50 7.00  3631    0    0    0    0    0    0    0    0    0 .   0  0.0  7.1 
       shell 7.00 7.50  3949    0    0    0    0    0    0    0    0    0 .   0  0.0  5.8 
       shell 7.50 8.00  4388    0    0    0    0    0    0    0    0    0 .   0  0.0  4.8 
       shell 8.00 8.50  4735    0    0    0    0    0    0    0    0    0 .   0  0.0  4.1 
       shell 8.50 9.00  5213    0    0    0    0    0    0    0    0    0 .   0  0.0  3.5 
       sums     .    . 35937 1247    0    0    2   24  222  279  308  239 . 173    .    . 
    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   2 ALA  3  0  3  0  0.0 -1.9 >sigma 
       1   3 PRO  5 10 19  4 21.1 -0.6 .      
       1   4 ALA  3 11 16  7 43.8  0.8 .      
       1   5 TYR  6  6 26  4 15.4 -0.9 .      
       1   6 THR  4 15 15  7 46.7  1.0 .      
       1   7 VAL  5 14 32  6 18.8 -0.7 .      
       1   8 LYS  7 17 27  6 22.2 -0.5 .      
       1   9 ARG  7 14 21  4 19.0 -0.7 .      
       1  10 ALA  3 17 12  5 41.7  0.7 .      
       1  11 ASP  4 10 12  2 16.7 -0.8 .      
       1  12 ILE  6  7 53  3  5.7 -1.5 >sigma 
       1  13 ALA  3 17 31  9 29.0 -0.1 .      
       1  14 THR  4 14 16  5 31.3  0.0 .      
       1  15 ALA  3 17 21  9 42.9  0.7 .      
       1  16 ILE  6  9 14  5 35.7  0.3 .      
       1  17 GLU  5 23 34 12 35.3  0.3 .      
       1  18 ASP  4 12 26  7 26.9 -0.2 .      
       1  19 ALA  3 24 36 15 41.7  0.7 .      
       1  20 VAL  5 27 45 13 28.9 -0.1 .      
       1  21 VAL  5 11 58  7 12.1 -1.1 >sigma 
       1  22 ASN  6 15 37  6 16.2 -0.9 .      
       1  23 ALA  3  5 21  4 19.0 -0.7 .      
       1  24 ALA  3 11 24  6 25.0 -0.3 .      
       1  25 ASN  6  3  9  0  0.0 -1.9 >sigma 
       1  26 HIS  6 13 19  9 47.4  1.0 >sigma 
       1  27 ARG  7 11 13  7 53.8  1.4 >sigma 
       1  28 GLY  3 15 18  9 50.0  1.2 >sigma 
       1  29 GLN  7 10 10  6 60.0  1.8 >sigma 
       1  30 VAL  5  7 12  5 41.7  0.7 .      
       1  31 GLY  3  0  6  0  0.0 -1.9 >sigma 
       1  32 ASP  4  0  7  0  0.0 -1.9 >sigma 
       1  33 GLY  3  0  6  0  0.0 -1.9 >sigma 
       1  34 VAL  5  1 14  1  7.1 -1.4 >sigma 
       1  35 CYS  4  0 12  0  0.0 -1.9 >sigma 
       1  36 ARG  7  0 13  0  0.0 -1.9 >sigma 
       1  37 ALA  3  5 21  4 19.0 -0.7 .      
       1  38 VAL  5 19 57 16 28.1 -0.2 .      
       1  39 ALA  3  3 27  3 11.1 -1.2 >sigma 
       1  40 ARG  7 12 15  5 33.3  0.2 .      
       1  41 LYS  7 12 21  7 33.3  0.2 .      
       1  42 TRP 10 18 42 13 31.0  0.0 .      
       1  43 PRO  5  2 16  1  6.3 -1.5 >sigma 
       1  44 GLN  7 10 19  5 26.3 -0.3 .      
       1  45 ALA  3 19 33  9 27.3 -0.2 .      
       1  46 PHE  7 11 38  6 15.8 -0.9 .      
       1  47 ARG  7 11 16  3 18.8 -0.7 .      
       1  48 ASN  6  5  8  1 12.5 -1.1 >sigma 
       1  49 ALA  3 18 24  9 37.5  0.4 .      
       1  50 ALA  3 18 19 10 52.6  1.3 >sigma 
       1  51 THR  4 13 30 10 33.3  0.2 .      
       1  52 PRO  5  6 13  5 38.5  0.5 .      
       1  53 VAL  5 29 33 18 54.5  1.4 >sigma 
       1  54 GLY  3 21 27 12 44.4  0.8 .      
       1  55 THR  4 22 24 11 45.8  0.9 .      
       1  56 ALA  3 21 27 11 40.7  0.6 .      
       1  57 LYS  7 24 30 11 36.7  0.4 .      
       1  58 THR  4 22 30 10 33.3  0.2 .      
       1  59 VAL  5 23 25  7 28.0 -0.2 .      
       1  60 LYS  7 11 23  4 17.4 -0.8 .      
       1  61 CYS  4 16 28  9 32.1  0.1 .      
       1  62 ASP  4 10 12  7 58.3  1.7 >sigma 
       1  63 GLU  5  8  9  5 55.6  1.5 >sigma 
       1  64 THR  4 20 20  7 35.0  0.3 .      
       1  65 TYR  6 22 41 10 24.4 -0.4 .      
       1  66 ILE  6 37 56 14 25.0 -0.3 .      
       1  67 ILE  6 35 67 18 26.9 -0.2 .      
       1  68 HIS  6 20 25  9 36.0  0.3 .      
       1  69 ALA  3 27 33 11 33.3  0.2 .      
       1  70 VAL  5 38 40 20 50.0  1.2 >sigma 
       1  71 GLY  3 10 17  3 17.6 -0.8 .      
       1  72 PRO  5 13 42  3  7.1 -1.4 >sigma 
       1  73 ASN  6  8 19  6 31.6  0.1 .      
       1  74 PHE  7 19 26 11 42.3  0.7 .      
       1  75 ASN  6 17 15 10 66.7  2.2 >sigma 
       1  76 ASN  6 13 15  6 40.0  0.6 .      
       1  77 THR  4 22 22 11 50.0  1.2 >sigma 
       1  78 SER  4 14 16  6 37.5  0.4 .      
       1  79 GLU  5 12 16  6 37.5  0.4 .      
       1  80 ALA  3 15 17  8 47.1  1.0 .      
       1  81 GLU  5 22 22 10 45.5  0.9 .      
       1  82 GLY  3 24 24 10 41.7  0.7 .      
       1  83 ASP  4 22 15  8 53.3  1.4 >sigma 
       1  84 ARG  7 20 17 10 58.8  1.7 >sigma 
       1  85 ASP  4 28 31 14 45.2  0.9 .      
       1  86 LEU  7 28 51 17 33.3  0.2 .      
       1  87 ALA  3 24 21 12 57.1  1.6 >sigma 
       1  88 ALA  3 22 21 10 47.6  1.0 >sigma 
       1  89 ALA  3 24 34 17 50.0  1.2 >sigma 
       1  90 TYR  6 26 60 12 20.0 -0.6 .      
       1  91 ARG  7 25 25 13 52.0  1.3 >sigma 
       1  92 ALA  3 31 23 14 60.9  1.8 >sigma 
       1  93 VAL  5 27 53 14 26.4 -0.3 .      
       1  94 ALA  3 32 35 16 45.7  0.9 .      
       1  95 ALA  3 20 18  8 44.4  0.8 .      
       1  96 GLU  5 21 37  9 24.3 -0.4 .      
       1  97 ILE  6 33 61 18 29.5 -0.1 .      
       1  98 ASN  6 19 17 11 64.7  2.0 >sigma 
       1  99 ARG  7 20 21  8 38.1  0.4 .      
       1 100 LEU  7 17 44  9 20.5 -0.6 .      
       1 101 SER  4 15 10  7 70.0  2.4 >sigma 
       1 102 ILE  6 26 61 15 24.6 -0.4 .      
       1 103 SER  4 11 11  5 45.5  0.9 .      
       1 104 SER  4 21 30 12 40.0  0.6 .      
       1 105 VAL  5 24 62 16 25.8 -0.3 .      
       1 106 ALA  3 28 35 14 40.0  0.6 .      
       1 107 ILE  6 18 69 12 17.4 -0.8 .      
       1 108 PRO  5  6 42  5 11.9 -1.1 >sigma 
       1 109 LEU  7 21 52 10 19.2 -0.7 .      
       1 110 LEU  7 20 38 10 26.3 -0.3 .      
       1 111 SER  4  5 11  2 18.2 -0.8 .      
       1 112 THR  4  4 11  1  9.1 -1.3 >sigma 
       1 113 GLY  3  0  6  0  0.0 -1.9 >sigma 
       1 114 ILE  6  0  8  0  0.0 -1.9 >sigma 
       1 115 PHE  7  3 19  1  5.3 -1.5 >sigma 
       1 116 SER  4 12 12  7 58.3  1.7 >sigma 
       1 117 ALA  3 18 18  9 50.0  1.2 >sigma 
       1 118 GLY  3  5  7  3 42.9  0.7 .      
       1 119 LYS  7  8 11  3 27.3 -0.2 .      
       1 120 ASP  4  0  8  0  0.0 -1.9 >sigma 
       1 121 ARG  7  0 15  0  0.0 -1.9 >sigma 
       1 122 VAL  5 23 51 12 23.5 -0.4 .      
       1 123 HIS  6 17 27  8 29.6 -0.1 .      
       1 124 GLN  7 15 16  6 37.5  0.4 .      
       1 125 SER  4 21 30 10 33.3  0.2 .      
       1 126 LEU  7 24 59 14 23.7 -0.4 .      
       1 127 SER  4 19 14  7 50.0  1.2 >sigma 
       1 128 HIS  6 23 27  9 33.3  0.2 .      
       1 129 LEU  7 27 63 11 17.5 -0.8 .      
       1 130 LEU  7 26 45 12 26.7 -0.2 .      
       1 131 ALA  3 16 12  7 58.3  1.7 >sigma 
       1 132 ALA  3 27 30 13 43.3  0.8 .      
       1 133 MET  6 19 44  7 15.9 -0.9 .      
       1 134 ASP  4 13 16  6 37.5  0.4 .      
       1 135 THR  4 15 14  8 57.1  1.6 >sigma 
       1 136 THR  4 23 26  8 30.8  0.0 .      
       1 137 GLU  5  7 11  4 36.4  0.3 .      
       1 138 ALA  3 18 24  8 33.3  0.2 .      
       1 139 ARG  7 11 22  3 13.6 -1.0 >sigma 
       1 140 VAL  5 19 45  9 20.0 -0.6 .      
       1 141 THR  4 26 34 16 47.1  1.0 .      
       1 142 ILE  6 20 61 10 16.4 -0.9 .      
       1 143 TYR  6 19 49 14 28.6 -0.1 .      
       1 144 CYS  4  0 13  0  0.0 -1.9 >sigma 
       1 145 ARG  7  0 10  0  0.0 -1.9 >sigma 
       1 146 ASP  4  4 11  2 18.2 -0.8 .      
       1 147 LYS  7  4 14  2 14.3 -1.0 .      
       1 148 THR  4  5 17  5 29.4 -0.1 .      
       1 149 TRP 10 12 18  7 38.9  0.5 .      
       1 150 GLU  5 16 29  8 27.6 -0.2 .      
       1 151 GLN  7 17 19  8 42.1  0.7 .      
       1 152 LYS  7 22 21  8 38.1  0.4 .      
       1 153 ILE  6 30 59 15 25.4 -0.3 .      
       1 154 LYS  7 23 32  9 28.1 -0.2 .      
       1 155 THR  4 17 17  6 35.3  0.3 .      
       1 156 VAL  5 24 37  9 24.3 -0.4 .      
       1 157 LEU  7 26 53 13 24.5 -0.4 .      
       1 158 GLN  7 17 13  5 38.5  0.5 .      
       1 159 ASN  6 14 11  5 45.5  0.9 .      
       1 160 ARG  7  8 14  2 14.3 -1.0 .      
    stop_

save_

