data_1x5l


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      20
    _NOE_completeness_stats.Residue_count                    111
    _NOE_completeness_stats.Total_atom_count                 1668
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            584
    _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      64.8
    _NOE_completeness_stats.Constraint_unexpanded_count      2038
    _NOE_completeness_stats.Constraint_count                 2038
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  1642
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   24
    _NOE_completeness_stats.Constraint_intraresidue_count    451
    _NOE_completeness_stats.Constraint_surplus_count         249
    _NOE_completeness_stats.Constraint_observed_count        1314
    _NOE_completeness_stats.Constraint_expected_count        1422
    _NOE_completeness_stats.Constraint_matched_count         921
    _NOE_completeness_stats.Constraint_unmatched_count       393
    _NOE_completeness_stats.Constraint_exp_nonobs_count      501
    _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     428 429 279 65.0  0.5  .            
       medium-range   139 147  89 60.5 -1.0  >sigma       
       long-range     747 846 553 65.4  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     9    8    0    4    3    1    0    0    0    0 . 0 88.9 88.9 
       shell 2.00 2.50   198  176    0   37   79   41   15    4    0    0 . 0 88.9 88.9 
       shell 2.50 3.00   260  209    0    1   55   81   57   14    1    0 . 0 80.4 84.2 
       shell 3.00 3.50   347  228    0    0   22   82   82   36    6    0 . 0 65.7 76.3 
       shell 3.50 4.00   608  300    0    0    3   44  160   82    9    2 . 0 49.3 64.8 
       shell 4.00 4.50   974  230    0    0    0    5   64  120   30   11 . 0 23.6 48.0 
       shell 4.50 5.00  1275  124    0    0    0    0    5   49   58   12 . 0  9.7 34.7 
       shell 5.00 5.50  1493   35    0    0    0    0    0    1   14   20 . 0  2.3 25.4 
       shell 5.50 6.00  1776    3    0    0    0    0    0    0    2    1 . 0  0.2 18.9 
       shell 6.00 6.50  1995    1    0    0    0    0    0    0    1    0 . 0  0.1 14.7 
       shell 6.50 7.00  2172    0    0    0    0    0    0    0    0    0 . 0  0.0 11.8 
       shell 7.00 7.50  2368    0    0    0    0    0    0    0    0    0 . 0  0.0  9.8 
       shell 7.50 8.00  2601    0    0    0    0    0    0    0    0    0 . 0  0.0  8.2 
       shell 8.00 8.50  2748    0    0    0    0    0    0    0    0    0 . 0  0.0  7.0 
       shell 8.50 9.00  2886    0    0    0    0    0    0    0    0    0 . 0  0.0  6.1 
       sums     .    . 21710 1314    0   42  162  254  383  306  121   46 . 0    .    . 
    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 GLY  3  0  2  0   0.0 -2.3 >sigma 
       1   2 SER  4  0  6  0   0.0 -2.3 >sigma 
       1   3 SER  4  0  8  0   0.0 -2.3 >sigma 
       1   4 GLY  3  0  7  0   0.0 -2.3 >sigma 
       1   5 SER  4  0  7  0   0.0 -2.3 >sigma 
       1   6 SER  4  0  7  0   0.0 -2.3 >sigma 
       1   7 GLY  3  3  5  0   0.0 -2.3 >sigma 
       1   8 GLN  7 10 10  6  60.0  0.1 .      
       1   9 ALA  3 13 11 10  90.9  1.3 >sigma 
       1  10 ALA  3 10 11  7  63.6  0.2 .      
       1  11 PRO  5 28 41 24  58.5  0.0 .      
       1  12 SER  4 11 18  6  33.3 -1.0 .      
       1  13 GLN  7 14 24 10  41.7 -0.6 .      
       1  14 VAL  5 28 48 24  50.0 -0.3 .      
       1  15 VAL  5 15 21  9  42.9 -0.6 .      
       1  16 VAL  5 27 30 19  63.3  0.2 .      
       1  17 ILE  6 51 49 31  63.3  0.2 .      
       1  18 ARG  7 20 20 10  50.0 -0.3 .      
       1  19 GLN  7 34 33 26  78.8  0.8 .      
       1  20 GLU  5 25 20 14  70.0  0.5 .      
       1  21 ARG  7 18 19 14  73.7  0.6 .      
       1  22 ALA  3 19 20 16  80.0  0.9 .      
       1  23 GLY  3 10  8  6  75.0  0.7 .      
       1  24 GLN  7 20 25 12  48.0 -0.4 .      
       1  25 THR  4 18 23 12  52.2 -0.2 .      
       1  26 SER  4 26 21 17  81.0  0.9 .      
       1  27 VAL  5 56 47 41  87.2  1.2 >sigma 
       1  28 SER  4 35 25 22  88.0  1.2 >sigma 
       1  29 LEU  7 67 52 43  82.7  1.0 >sigma 
       1  30 LEU  7 40 34 22  64.7  0.3 .      
       1  31 TRP 10 96 69 57  82.6  1.0 .      
       1  32 GLN  7 22 21 19  90.5  1.3 >sigma 
       1  33 GLU  5 19 15 13  86.7  1.2 >sigma 
       1  34 PRO  5 25 41 22  53.7 -0.2 .      
       1  35 GLU  5 10 16  8  50.0 -0.3 .      
       1  36 GLN  7 11 20  8  40.0 -0.7 .      
       1  37 PRO  5 22 29 20  69.0  0.5 .      
       1  38 ASN  6 13 18 12  66.7  0.4 .      
       1  39 GLY  3 13  9  7  77.8  0.8 .      
       1  40 ILE  6 18 11  8  72.7  0.6 .      
       1  41 ILE  6 45 42 33  78.6  0.8 .      
       1  42 LEU  7 27 29 20  69.0  0.5 .      
       1  43 GLU  5 24 29 16  55.2 -0.1 .      
       1  44 TYR  6 41 48 31  64.6  0.3 .      
       1  45 GLU  5 27 35 18  51.4 -0.2 .      
       1  46 ILE  6 68 63 49  77.8  0.8 .      
       1  47 LYS  7 41 54 35  64.8  0.3 .      
       1  48 TYR  6 51 49 36  73.5  0.6 .      
       1  49 TYR  6 50 47 32  68.1  0.4 .      
       1  50 GLU  5 30 34 19  55.9 -0.1 .      
       1  51 LYS  7 35 54 27  50.0 -0.3 .      
       1  52 ASP  4 14 16  9  56.3 -0.1 .      
       1  53 LYS  7 13 21  8  38.1 -0.8 .      
       1  54 GLU  5  9 15  7  46.7 -0.4 .      
       1  55 MET  6  4 10  2  20.0 -1.5 >sigma 
       1  56 GLN  7  4 10  3  30.0 -1.1 >sigma 
       1  57 SER  4  5  7  2  28.6 -1.2 >sigma 
       1  58 TYR  6 24 30 21  70.0  0.5 .      
       1  59 SER  4 11 12  9  75.0  0.7 .      
       1  60 THR  4 20 20 14  70.0  0.5 .      
       1  61 LEU  7 43 46 33  71.7  0.6 .      
       1  62 LYS  7 23 21 12  57.1 -0.0 .      
       1  63 ALA  3 32 27 25  92.6  1.4 >sigma 
       1  64 VAL  5 19 19 13  68.4  0.4 .      
       1  65 THR  4 18 22 13  59.1  0.1 .      
       1  66 THR  4 30 19 16  84.2  1.1 >sigma 
       1  67 ARG  7 27 22 12  54.5 -0.1 .      
       1  68 ALA  3 37 23 20  87.0  1.2 >sigma 
       1  69 THR  4 22 19 15  78.9  0.9 .      
       1  70 VAL  5 53 49 40  81.6  1.0 .      
       1  71 SER  4 25 18 18 100.0  1.7 >sigma 
       1  72 GLY  3  4 11  4  36.4 -0.8 .      
       1  73 LEU  7 48 48 37  77.1  0.8 .      
       1  74 LYS  7 21 21 15  71.4  0.6 .      
       1  75 PRO  5 27 32 19  59.4  0.1 .      
       1  76 GLY  3 19 22 14  63.6  0.2 .      
       1  77 THR  4 28 25 17  68.0  0.4 .      
       1  78 ARG  7 27 35 17  48.6 -0.4 .      
       1  79 TYR  6 39 52 29  55.8 -0.1 .      
       1  80 VAL  5 46 40 31  77.5  0.8 .      
       1  81 PHE  7 82 73 66  90.4  1.3 >sigma 
       1  82 GLN  7 40 42 27  64.3  0.3 .      
       1  83 VAL  5 50 63 42  66.7  0.4 .      
       1  84 ARG  7 27 49 24  49.0 -0.3 .      
       1  85 ALA  3 22 26 19  73.1  0.6 .      
       1  86 ARG  7 14 20 11  55.0 -0.1 .      
       1  87 THR  4 31 34 21  61.8  0.2 .      
       1  88 SER  4 10 15  8  53.3 -0.2 .      
       1  89 ALA  3 13 16  9  56.3 -0.1 .      
       1  90 GLY  3  8 10  5  50.0 -0.3 .      
       1  91 CYS  4  4 13  4  30.8 -1.1 >sigma 
       1  92 GLY  3  9 15  8  53.3 -0.2 .      
       1  93 ARG  7  5 13  3  23.1 -1.4 >sigma 
       1  94 PHE  7 51 53 37  69.8  0.5 .      
       1  95 SER  4 23 27 18  66.7  0.4 .      
       1  96 GLN  7 16 16 10  62.5  0.2 .      
       1  97 ALA  3 20 18 12  66.7  0.4 .      
       1  98 MET  6 30 35 22  62.9  0.2 .      
       1  99 GLU  5 18 25 14  56.0 -0.1 .      
       1 100 VAL  5 46 41 34  82.9  1.0 >sigma 
       1 101 GLU  5 25 21 16  76.2  0.7 .      
       1 102 THR  4 37 30 26  86.7  1.2 >sigma 
       1 103 GLY  3 17  9  9 100.0  1.7 >sigma 
       1 104 LYS  7 24 21 15  71.4  0.6 .      
       1 105 PRO  5 16 25 12  48.0 -0.4 .      
       1 106 SER  4  2  9  0   0.0 -2.3 >sigma 
       1 107 GLY  3  6  6  2  33.3 -1.0 .      
       1 108 PRO  5  4  4  2  50.0 -0.3 .      
       1 109 SER  4  0  6  0   0.0 -2.3 >sigma 
       1 110 SER  4  0  8  0   0.0 -2.3 >sigma 
       1 111 GLY  3  0  4  0   0.0 -2.3 >sigma 
    stop_

save_

