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
501550 2lak 17530 cing 4-filtered-FRED Wattos check completeness distance


data_2lak


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      20
    _NOE_completeness_stats.Residue_count                    160
    _NOE_completeness_stats.Total_atom_count                 2430
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            849
    _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      53.2
    _NOE_completeness_stats.Constraint_unexpanded_count      1573
    _NOE_completeness_stats.Constraint_count                 1595
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  1461
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   106
    _NOE_completeness_stats.Constraint_intraresidue_count    361
    _NOE_completeness_stats.Constraint_surplus_count         33
    _NOE_completeness_stats.Constraint_observed_count        1095
    _NOE_completeness_stats.Constraint_expected_count        1431
    _NOE_completeness_stats.Constraint_matched_count         762
    _NOE_completeness_stats.Constraint_unmatched_count       333
    _NOE_completeness_stats.Constraint_exp_nonobs_count      669
    _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     369 664 314 47.3 -1.0  >sigma       
       medium-range   227 256 147 57.4  0.4  .            
       long-range     499 511 301 58.9  0.6  .            
       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     1    1    0    0    0    0    1    0    0    0 .  0 100.0 100.0 
       shell 2.00 2.50   101   80    0    0   35   32   12    1    0    0 .  0  79.2  79.4 
       shell 2.50 3.00   284  195    0    0   21   72   56   34    9    3 .  0  68.7  71.5 
       shell 3.00 3.50   363  226    0    0    3   32   89   61   28   11 .  2  62.3  67.0 
       shell 3.50 4.00   682  260    0    0    0    7   66  100   65   17 .  5  38.1  53.2 
       shell 4.00 4.50   915  177    0    0    0    2   15   59   67   28 .  6  19.3  40.0 
       shell 4.50 5.00  1435  109    0    0    0    0    2   12   55   30 . 10   7.6  27.7 
       shell 5.00 5.50  1967   38    0    0    0    0    0    5    6   14 . 13   1.9  18.9 
       shell 5.50 6.00  2172    9    0    0    0    0    0    0    1    3 .  5   0.4  13.8 
       shell 6.00 6.50  2320    0    0    0    0    0    0    0    0    0 .  0   0.0  10.7 
       shell 6.50 7.00  2600    0    0    0    0    0    0    0    0    0 .  0   0.0   8.5 
       shell 7.00 7.50  2829    0    0    0    0    0    0    0    0    0 .  0   0.0   7.0 
       shell 7.50 8.00  3185    0    0    0    0    0    0    0    0    0 .  0   0.0   5.8 
       shell 8.00 8.50  3281    0    0    0    0    0    0    0    0    0 .  0   0.0   4.9 
       shell 8.50 9.00  3670    0    0    0    0    0    0    0    0    0 .  0   0.0   4.2 
       sums     .    . 25805 1095    0    0   59  145  241  272  231  106 . 41     .     . 
    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  4  0   0.0 -2.0 >sigma 
       1   2 GLU  5  2  9  2  22.2 -1.1 >sigma 
       1   3 LYS  7  5 10  5  50.0  0.2 .      
       1   4 ALA  3  5  8  5  62.5  0.7 .      
       1   5 MET  6  4  8  4  50.0  0.2 .      
       1   6 PRO  5  5  8  5  62.5  0.7 .      
       1   7 GLU  5  7  8  7  87.5  1.8 >sigma 
       1   8 SER  4  7  8  6  75.0  1.2 >sigma 
       1   9 PHE  7  9 11  7  63.6  0.7 .      
       1  10 VAL  5 26 24 17  70.8  1.1 >sigma 
       1  11 VAL  5 38 33 26  78.8  1.4 >sigma 
       1  12 ARG  7 14 18 13  72.2  1.1 >sigma 
       1  13 ARG  7 31 35 21  60.0  0.6 .      
       1  14 GLU  5 21 26 19  73.1  1.2 >sigma 
       1  15 ALA  3 19 20 14  70.0  1.0 >sigma 
       1  16 HIS  6 11 10  7  70.0  1.0 >sigma 
       1  17 LEU  7 41 54 24  44.4 -0.1 .      
       1  18 ALA  3 13 15  9  60.0  0.6 .      
       1  19 ALA  3 17 19  9  47.4  0.0 .      
       1  20 PRO  5 14 17  8  47.1  0.0 .      
       1  21 PRO  5 27 28 19  67.9  0.9 .      
       1  22 ALA  3 19 22 14  63.6  0.7 .      
       1  23 ALA  3 18 20 12  60.0  0.6 .      
       1  24 VAL  5 36 45 26  57.8  0.5 .      
       1  25 PHE  7 27 48 20  41.7 -0.2 .      
       1  26 ALA  3 16 21 11  52.4  0.3 .      
       1  27 LEU  7 50 43 27  62.8  0.7 .      
       1  28 MET  6 29 25 18  72.0  1.1 >sigma 
       1  29 THR  4  9 15  7  46.7  0.0 .      
       1  30 ASP  4 14 21  9  42.9 -0.2 .      
       1  31 PRO  5 22 21 14  66.7  0.9 .      
       1  32 GLU  5 12 16 10  62.5  0.7 .      
       1  33 LYS  7 26 33 20  60.6  0.6 .      
       1  34 ILE  6 35 37 26  70.3  1.0 >sigma 
       1  35 LEU  7 31 31 24  77.4  1.3 >sigma 
       1  36 ARG  7 23 17 13  76.5  1.3 >sigma 
       1  37 TRP 10 44 45 28  62.2  0.7 .      
       1  38 MET  6  9 14  7  50.0  0.2 .      
       1  39 GLY  3  6 11  5  45.5 -0.0 .      
       1  40 THR  4  5  9  5  55.6  0.4 .      
       1  41 GLU  5 16 11  9  81.8  1.5 >sigma 
       1  42 ALA  3 22 22 18  81.8  1.5 >sigma 
       1  43 GLU  5  4  6  2  33.3 -0.6 .      
       1  44 VAL  5 10 16  6  37.5 -0.4 .      
       1  45 GLU  5  7 10  3  30.0 -0.7 .      
       1  46 PRO  5  2 10  1  10.0 -1.6 >sigma 
       1  47 GLU  5  1 10  1  10.0 -1.6 >sigma 
       1  48 PRO  5  4  8  3  37.5 -0.4 .      
       1  49 GLY  3  3  6  3  50.0  0.2 .      
       1  50 GLY  3  6  6  2  33.3 -0.6 .      
       1  51 LEU  7  7  8  3  37.5 -0.4 .      
       1  52 TYR  6  2 10  2  20.0 -1.2 >sigma 
       1  53 LEU  7  4  9  1  11.1 -1.5 >sigma 
       1  54 VAL  5 10 11  6  54.5  0.4 .      
       1  55 ASN  6  9  9  5  55.6  0.4 .      
       1  56 VAL  5  2  8  2  25.0 -0.9 .      
       1  57 THR  4  3  9  3  33.3 -0.6 .      
       1  58 GLY  3  4  7  2  28.6 -0.8 .      
       1  59 ALA  3  4  7  2  28.6 -0.8 .      
       1  60 ARG  7  3  9  3  33.3 -0.6 .      
       1  61 PHE  7  3 10  1  10.0 -1.6 >sigma 
       1  62 ALA  3  2  8  2  25.0 -0.9 .      
       1  63 ARG  7  2  8  2  25.0 -0.9 .      
       1  64 GLY  3  0  8  0   0.0 -2.0 >sigma 
       1  65 SER  4  2  7  1  14.3 -1.4 >sigma 
       1  66 PHE  7  8 14  3  21.4 -1.1 >sigma 
       1  67 ARG  7 11 26  9  34.6 -0.5 .      
       1  68 GLU  5 19 20 14  70.0  1.0 >sigma 
       1  69 VAL  5 23 28 15  53.6  0.3 .      
       1  70 VAL  5 30 33 23  69.7  1.0 >sigma 
       1  71 PRO  5  8 20  7  35.0 -0.5 .      
       1  72 VAL  5 23 30 13  43.3 -0.1 .      
       1  73 HIS  6 17 18  9  50.0  0.2 .      
       1  74 ARG  7 23 24 14  58.3  0.5 .      
       1  75 LEU  7 30 33 17  51.5  0.2 .      
       1  76 ALA  3 25 28 21  75.0  1.2 >sigma 
       1  77 TYR  6 13 20 12  60.0  0.6 .      
       1  78 SER  4  5 12  3  25.0 -0.9 .      
       1  79 PHE  7  2  8  0   0.0 -2.0 >sigma 
       1  80 GLY  3  1  9  1  11.1 -1.5 >sigma 
       1  81 TRP 10  5  6  3  50.0  0.2 .      
       1  82 ASP  4  3  7  2  28.6 -0.8 .      
       1  83 GLY  3  1  7  1  14.3 -1.4 >sigma 
       1  84 SER  4  3  7  2  28.6 -0.8 .      
       1  85 GLU  5  5  9  5  55.6  0.4 .      
       1  86 VAL  5  9 16  8  50.0  0.2 .      
       1  87 VAL  5 15 19 11  57.9  0.5 .      
       1  88 PRO  5  7 12  6  50.0  0.2 .      
       1  89 PRO  5  4  8  4  50.0  0.2 .      
       1  90 GLY  3  2  6  2  33.3 -0.6 .      
       1  91 SER  4  3  9  2  22.2 -1.1 >sigma 
       1  92 SER  4  9 13  6  46.2 -0.0 .      
       1  93 LEU  7 25 26 18  69.2  1.0 .      
       1  94 VAL  5 23 28 19  67.9  0.9 .      
       1  95 GLU  5 23 27 19  70.4  1.0 >sigma 
       1  96 ILE  6 30 42 22  52.4  0.3 .      
       1  97 ASP  4 24 18 14  77.8  1.4 >sigma 
       1  98 LEU  7 39 45 27  60.0  0.6 .      
       1  99 ILE  6 32 27 20  74.1  1.2 >sigma 
       1 100 GLU  5 17 11 11 100.0  2.3 >sigma 
       1 101 GLN  7 21 18 10  55.6  0.4 .      
       1 102 GLY  3  1  8  0   0.0 -2.0 >sigma 
       1 103 GLY  3  1  6  1  16.7 -1.3 >sigma 
       1 104 GLY  3  5  9  4  44.4 -0.1 .      
       1 105 THR  4 41 28 22  78.6  1.4 >sigma 
       1 106 LEU  7 42 36 25  69.4  1.0 .      
       1 107 LEU  7 45 51 30  58.8  0.5 .      
       1 108 ARG  7 33 25 22  88.0  1.8 >sigma 
       1 109 LEU  7 51 53 36  67.9  0.9 .      
       1 110 THR  4 22 24 17  70.8  1.1 >sigma 
       1 111 HIS  6 30 30 22  73.3  1.2 >sigma 
       1 112 SER  4 20 17 13  76.5  1.3 >sigma 
       1 113 GLY  3  6 11  5  45.5 -0.0 .      
       1 114 LEU  7 30 39 20  51.3  0.2 .      
       1 115 PRO  5  7 13  6  46.2 -0.0 .      
       1 116 SER  4 10 14  7  50.0  0.2 .      
       1 117 ALA  3 10 11  8  72.7  1.1 >sigma 
       1 118 GLU  5  8 14  7  50.0  0.2 .      
       1 119 GLN  7 10 23  8  34.8 -0.5 .      
       1 120 CYS  4 16 24 13  54.2  0.3 .      
       1 121 ALA  3  9 13  7  53.8  0.3 .      
       1 122 GLY  3  5 12  4  33.3 -0.6 .      
       1 123 HIS  6 13 21  8  38.1 -0.4 .      
       1 124 GLU  5 20 27 16  59.3  0.6 .      
       1 125 GLU  5  9 16  8  50.0  0.2 .      
       1 126 GLY  3  3 12  3  25.0 -0.9 .      
       1 127 TRP 10 20 45 14  31.1 -0.7 .      
       1 128 ALA  3 12 17 10  58.8  0.5 .      
       1 129 HIS  6  5 13  5  38.5 -0.4 .      
       1 130 TYR  6 13 27  9  33.3 -0.6 .      
       1 131 LEU  7 33 48 25  52.1  0.2 .      
       1 132 GLY  3  7 11  5  45.5 -0.0 .      
       1 133 ARG  7 16 22 11  50.0  0.2 .      
       1 134 LEU  7 45 47 31  66.0  0.8 .      
       1 135 THR  4 24 27 15  55.6  0.4 .      
       1 136 GLU  5 16 17 13  76.5  1.3 >sigma 
       1 137 VAL  5 43 38 26  68.4  1.0 .      
       1 138 ALA  3 25 33 19  57.6  0.5 .      
       1 139 ALA  3 14 14  8  57.1  0.5 .      
       1 140 GLY  3  5  9  4  44.4 -0.1 .      
       1 141 ARG  7  6 10  5  50.0  0.2 .      
       1 142 ASP  4  6  8  5  62.5  0.7 .      
       1 143 PRO  5  6 16  5  31.3 -0.7 .      
       1 144 GLY  3  5  6  3  50.0  0.2 .      
       1 145 PRO  5  9 11  6  54.5  0.4 .      
       1 146 ASP  4  5  6  4  66.7  0.9 .      
       1 147 PRO  5  3  9  2  22.2 -1.1 >sigma 
       1 148 PHE  7  1  8  1  12.5 -1.5 >sigma 
       1 149 TYR  6  1 10  1  10.0 -1.6 >sigma 
       1 150 GLY  3  0  8  0   0.0 -2.0 >sigma 
       1 151 ARG  7  1  8  1  12.5 -1.5 >sigma 
       1 152 ARG  7  1 10  1  10.0 -1.6 >sigma 
       1 153 LEU  7  0 10  0   0.0 -2.0 >sigma 
       1 154 GLU  5  0  9  0   0.0 -2.0 >sigma 
       1 155 HIS  6  0  8  0   0.0 -2.0 >sigma 
       1 156 HIS  6  0  8  0   0.0 -2.0 >sigma 
       1 157 HIS  6  0  8  0   0.0 -2.0 >sigma 
       1 158 HIS  6  0  8  0   0.0 -2.0 >sigma 
       1 159 HIS  6  2  8  2  25.0 -0.9 .      
       1 160 HIS  6  2  4  2  50.0  0.2 .      
    stop_

save_



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Contact the webmaster for help, if required. Monday, September 21, 2020 5:03:29 PM GMT (wattos1)