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
654627 6l87 cing 4-filtered-FRED Wattos check completeness distance


data_6l87


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      20
    _NOE_completeness_stats.Residue_count                    229
    _NOE_completeness_stats.Total_atom_count                 3730
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            1301
    _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      45.9
    _NOE_completeness_stats.Constraint_unexpanded_count      4051
    _NOE_completeness_stats.Constraint_count                 7608
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  3665
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   415
    _NOE_completeness_stats.Constraint_intraresidue_count    716
    _NOE_completeness_stats.Constraint_surplus_count         1053
    _NOE_completeness_stats.Constraint_observed_count        5424
    _NOE_completeness_stats.Constraint_expected_count        3113
    _NOE_completeness_stats.Constraint_matched_count         1430
    _NOE_completeness_stats.Constraint_unmatched_count       3994
    _NOE_completeness_stats.Constraint_exp_nonobs_count      1683
    _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     1240 1049 624 59.5  1.0  >sigma       
       medium-range   1282  778 320 41.1 -0.4  .            
       long-range     2902 1286 486 37.8 -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    29   17    0    4    0    9    0    0     4    0 .   0 58.6 58.6 
       shell 2.00 2.50   253  171    0   37    0   69    0    0    61    0 .   4 67.6 66.7 
       shell 2.50 3.00   526  320    0   50    0  100    0    0   159    0 .  11 60.8 62.9 
       shell 3.00 3.50   843  391    0   44    0  108    0    0   221    0 .  18 46.4 54.5 
       shell 3.50 4.00  1462  531    0   37    0  125    0    0   345    0 .  24 36.3 45.9 
       shell 4.00 4.50  2146  606    0   24    0   87    0    0   442    0 .  53 28.2 38.7 
       shell 4.50 5.00  3076  648    0   12    0   57    0    0   521    0 .  58 21.1 32.2 
       shell 5.00 5.50  3815  548    0   10    0   37    0    0   415    0 .  86 14.4 26.6 
       shell 5.50 6.00  4621  379    0    7    0   26    0    0   263    0 .  83  8.2 21.5 
       shell 6.00 6.50  4888  233    0    5    0   16    0    0   152    0 .  60  4.8 17.7 
       shell 6.50 7.00  5409  143    0    3    0    6    0    0    93    0 .  41  2.6 14.7 
       shell 7.00 7.50  6135   81    0    5    0    7    0    0    49    0 .  20  1.3 12.3 
       shell 7.50 8.00  6661   60    0    7    0    5    0    0    33    0 .  15  0.9 10.4 
       shell 8.00 8.50  7232   30    0    3    0    6    0    0    18    0 .   3  0.4  8.8 
       shell 8.50 9.00  7675   30    0    2    0    6    0    0    20    0 .   2  0.4  7.6 
       sums     .    . 54771 4188    0  250    0  664    0    0 2,796    0 . 478    .    . 
    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 ASN  6  17 15  4  26.7 -1.0      . 
       1   2 ASP  4  43 17  7  41.2 -0.2      . 
       1   3 GLU  5  63 34 15  44.1 -0.1      . 
       1   4 LEU  7  58 17 10  58.8  0.7      . 
       1   5 LEU  7  63 24 13  54.2  0.4      . 
       1   6 GLY  3  24 19 10  52.6  0.3      . 
       1   7 LYS  7  62 35 15  42.9 -0.2      . 
       1   8 VAL  5  66 56 25  44.6 -0.1      . 
       1   9 VAL  5  84 51 31  60.8  0.8      . 
       1  10 SER  4  55 36 20  55.6  0.5      . 
       1  11 VAL  5  76 52 28  53.8  0.4      . 
       1  12 VAL  5  93 40 19  47.5  0.1      . 
       1  13 SER  4  29 15  9  60.0  0.7      . 
       1  14 ALA  3  30 10  7  70.0  1.2 >sigma 
       1  15 THR  4  31 10  8  80.0  1.7 >sigma 
       1  16 GLU  5  66 17 10  58.8  0.7      . 
       1  17 ARG  7  41 23  8  34.8 -0.6      . 
       1  18 THR  4  31 12  8  66.7  1.0 >sigma 
       1  19 GLU  5  39 14 10  71.4  1.3 >sigma 
       1  20 TRP 10 121 62 33  53.2  0.4      . 
       1  21 TYR  6  56 34 17  50.0  0.2      . 
       1  22 PRO  5  75 57 27  47.4  0.1      . 
       1  23 ALA  3  75 33 24  72.7  1.4 >sigma 
       1  24 LEU  7  72 38 18  47.4  0.1      . 
       1  25 VAL  5  59 39 19  48.7  0.1      . 
       1  26 ILE  6  69 46 25  54.3  0.4      . 
       1  27 SER  4  29 15  7  46.7  0.0      . 
       1  28 PRO  5  33 47 14  29.8 -0.8      . 
       1  29 SER  4  15 14  6  42.9 -0.2      . 
       1  30 CYS  4  20 18  6  33.3 -0.6      . 
       1  31 ASN  6  50 41 12  29.3 -0.8      . 
       1  32 ASP  4  13  6  2  33.3 -0.6      . 
       1  33 ASP  4  26 13  8  61.5  0.8      . 
       1  34 ILE  6  94 44 23  52.3  0.3      . 
       1  35 THR  4  30 14  8  57.1  0.6      . 
       1  36 VAL  5  61 38 21  55.3  0.5      . 
       1  37 LYS  7  56 26 12  46.2  0.0      . 
       1  38 LYS  7  40 11  8  72.7  1.4 >sigma 
       1  39 ASP  4  25 13  8  61.5  0.8      . 
       1  40 GLN  7  61 35 14  40.0 -0.3      . 
       1  41 CYS  4  38 15  7  46.7  0.0      . 
       1  42 LEU  7  80 72 26  36.1 -0.5      . 
       1  43 VAL  5  63 47 23  48.9  0.2      . 
       1  44 ARG  7  62 42 13  31.0 -0.8      . 
       1  45 SER  4  12 30  4  13.3 -1.6 >sigma 
       1  46 PHE  7  62 54 15  27.8 -0.9      . 
       1  47 ILE  6  66 41 18  43.9 -0.1      . 
       1  48 ASP  4  16 16  7  43.8 -0.1      . 
       1  49 SER  4   6 17  1   5.9 -2.0 >sigma 
       1  50 LYS  7  41 20 10  50.0  0.2      . 
       1  51 PHE  7  75 45 26  57.8  0.6      . 
       1  52 TYR  6  58 42 18  42.9 -0.2      . 
       1  53 SER  4  65 18 12  66.7  1.0 >sigma 
       1  54 ILE  6 103 47 30  63.8  0.9      . 
       1  55 ALA  3  53 26 15  57.7  0.6      . 
       1  56 ARG  7  52 17  9  52.9  0.4      . 
       1  57 LYS  7  44 17  9  52.9  0.4      . 
       1  58 ASP  4  53 27 17  63.0  0.9      . 
       1  59 ILE  6 120 55 25  45.5 -0.0      . 
       1  60 LYS  7  66 32 13  40.6 -0.3      . 
       1  61 GLU  5  57 26 14  53.8  0.4      . 
       1  62 VAL  5  85 41 26  63.4  0.9      . 
       1  63 ASP  4  51 25 13  52.0  0.3      . 
       1  64 ILE  6 130 76 32  42.1 -0.2      . 
       1  65 LEU  7  96 34 21  61.8  0.8      . 
       1  66 ASN  6  57 18 12  66.7  1.0 >sigma 
       1  67 LEU  7  85 49 19  38.8 -0.4      . 
       1  68 PRO  5  40 22 11  50.0  0.2      . 
       1  69 GLU  5  45 19 15  78.9  1.7 >sigma 
       1  70 SER  4  40 14 11  78.6  1.6 >sigma 
       1  71 GLU  5  75 39 24  61.5  0.8      . 
       1  72 LEU  7  93 63 27  42.9 -0.2      . 
       1  73 SER  4  39 18 14  77.8  1.6 >sigma 
       1  74 THR  4  32 12 10  83.3  1.9 >sigma 
       1  75 LYS  7  63 28 12  42.9 -0.2      . 
       1  76 PRO  5  28  7  6  85.7  2.0 >sigma 
       1  77 GLY  3  27 18  7  38.9 -0.4      . 
       1  78 LEU  7 111 61 23  37.7 -0.4      . 
       1  79 GLN  7  72 32 17  53.1  0.4      . 
       1  80 LYS  7  74 29 13  44.8 -0.1      . 
       1  81 ALA  3  68 42 17  40.5 -0.3      . 
       1  82 SER  4  77 29 13  44.8 -0.1      . 
       1  83 ILE  6  94 34 21  61.8  0.8      . 
       1  84 PHE  7  74 45 19  42.2 -0.2      . 
       1  85 LEU  7 112 68 31  45.6 -0.0      . 
       1  86 LYS  7  83 33 18  54.5  0.4      . 
       1  87 THR  4  45 24 11  45.8 -0.0      . 
       1  88 ARG  7  77 45 15  33.3 -0.6      . 
       1  89 VAL  5  55 29 12  41.4 -0.2      . 
       1  90 VAL  5  51 35 14  40.0 -0.3      . 
       1  91 PRO  5  31 10  8  80.0  1.7 >sigma 
       1  92 ASP  4  19  8  7  87.5  2.1 >sigma 
       1  93 ASN  6  28 18  6  33.3 -0.6      . 
       1  94 TRP 10  26 12  2  16.7 -1.5 >sigma 
       1  95 LYS  7  22  8  0   0.0 -2.3 >sigma 
       1  96 MET  6  51 27 12  44.4 -0.1      . 
       1  97 ASP  4  27 14  6  42.9 -0.2      . 
       1  98 ILE  6  83 41 22  53.7  0.4      . 
       1  99 SER  4  26 17  7  41.2 -0.2      . 
       1 100 GLU  5  46 14  8  57.1  0.6      . 
       1 101 ILE  6 145 66 46  69.7  1.2 >sigma 
       1 102 LEU  7  57 25 12  48.0  0.1      . 
       1 103 GLU  5  44 11  7  63.6  0.9      . 
       1 104 SER  4  29  8  4  50.0  0.2      . 
       1 105 SER  4  37 19  6  31.6 -0.7      . 
       1 106 SER  4  17  8  5  62.5  0.8      . 
       1 107 SER  4  16  8  3  37.5 -0.4      . 
       1 108 LYS  7  20  8  2  25.0 -1.1 >sigma 
       1 109 ASP  4  21  8  2  25.0 -1.1 >sigma 
       1 110 LYS  7  25  9  4  44.4 -0.1      . 
       1 111 GLU  5  18  9  3  33.3 -0.6      . 
       1 112 LYS  7  32  9  3  33.3 -0.6      . 
       1 113 GLU  5  34 10  5  50.0  0.2      . 
       1 114 LEU  7  29 10  6  60.0  0.7      . 
       1 115 ASP  4  21  8  7  87.5  2.1 >sigma 
       1 116 PRO  5  45  9  7  77.8  1.6 >sigma 
       1 117 GLU  5  23 11  7  63.6  0.9      . 
       1 118 GLU  5   7 15  4  26.7 -1.0      . 
       1 119 ARG  7  40 32  7  21.9 -1.2 >sigma 
       1 120 ASP  4  24 19 10  52.6  0.3      . 
       1 121 ASN  6  20 17  4  23.5 -1.1 >sigma 
       1 122 PHE  7  35 45  8  17.8 -1.4 >sigma 
       1 123 LEU  7  79 54 24  44.4 -0.1      . 
       1 124 GLN  7  45 34 16  47.1  0.1      . 
       1 125 GLN  7   5 19  1   5.3 -2.1 >sigma 
       1 126 LEU  7  71 41 16  39.0 -0.3      . 
       1 127 TYR  6  91 45 30  66.7  1.0 >sigma 
       1 128 LYS  7  36 36  9  25.0 -1.1 >sigma 
       1 129 PHE  7  21 19  3  15.8 -1.5 >sigma 
       1 130 MET  6  57 43 15  34.9 -0.6      . 
       1 131 GLU  5  31 24  8  33.3 -0.6      . 
       1 132 ASP  4  19 15  7  46.7  0.0      . 
       1 133 ARG  7  62 34 14  41.2 -0.2      . 
       1 134 GLY  3  19  9  6  66.7  1.0 >sigma 
       1 135 THR  4  23 14  8  57.1  0.6      . 
       1 136 PRO  5  20 24  5  20.8 -1.3 >sigma 
       1 137 ILE  6  95 41 27  65.9  1.0 >sigma 
       1 138 ASN  6  29 14  7  50.0  0.2      . 
       1 139 LYS  7  57 21 10  47.6  0.1      . 
       1 140 PRO  5  35 13  5  38.5 -0.4      . 
       1 141 PRO  5  45 30 15  50.0  0.2      . 
       1 142 VAL  5  44 16  8  50.0  0.2      . 
       1 143 LEU  7  80 58 22  37.9 -0.4      . 
       1 144 GLY  3  45 16 12  75.0  1.5 >sigma 
       1 145 TYR  6  69 10  7  70.0  1.2 >sigma 
       1 146 LYS  7  79 28 18  64.3  0.9      . 
       1 147 ASP  4  19 11  5  45.5 -0.0      . 
       1 148 LEU  7  55 65 15  23.1 -1.2 >sigma 
       1 149 ASN  6  26 18  4  22.2 -1.2 >sigma 
       1 150 LEU  7  64 51 21  41.2 -0.2      . 
       1 151 PHE  7  33 43 16  37.2 -0.4      . 
       1 152 LYS  7  35 32  7  21.9 -1.2 >sigma 
       1 153 LEU  7  82 69 27  39.1 -0.3      . 
       1 154 PHE  7  47 51 12  23.5 -1.1 >sigma 
       1 155 ARG  7   0 21  0   0.0 -2.3 >sigma 
       1 156 LEU  7  14 45  4   8.9 -1.9 >sigma 
       1 157 VAL  5  88 49 28  57.1  0.6      . 
       1 158 TYR  6  31 27  9  33.3 -0.6      . 
       1 159 HIS  6  25 15 11  73.3  1.4 >sigma 
       1 160 GLN  7  89 40 22  55.0  0.5      . 
       1 161 GLY  3  31 16 11  68.8  1.2 >sigma 
       1 162 GLY  3  29 17  9  52.9  0.4      . 
       1 163 CYS  4  22 19  8  42.1 -0.2      . 
       1 164 ASP  4  17 12  8  66.7  1.0 >sigma 
       1 165 ASN  6  42 16 12  75.0  1.5 >sigma 
       1 166 ILE  6 113 50 34  68.0  1.1 >sigma 
       1 167 ASP  4  24  7  7 100.0  2.7 >sigma 
       1 168 SER  4  38 17 12  70.6  1.2 >sigma 
       1 169 GLY  3  20 11  5  45.5 -0.0      . 
       1 170 ALA  3  41 19 12  63.2  0.9      . 
       1 171 VAL  5  81 51 31  60.8  0.8      . 
       1 172 TRP 10  91 46 20  43.5 -0.1      . 
       1 173 LYS  7  72 35 18  51.4  0.3      . 
       1 174 GLN  7  69 34 14  41.2 -0.2      . 
       1 175 ILE  6 107 79 31  39.2 -0.3      . 
       1 176 TYR  6 117 67 34  50.7  0.2      . 
       1 177 MET  6  72 23 12  52.2  0.3      . 
       1 178 ASP  4  34 24 10  41.7 -0.2      . 
       1 179 LEU  7  44 54 12  22.2 -1.2 >sigma 
       1 180 GLY  3  29 12  7  58.3  0.6      . 
       1 181 ILE  6 103 56 28  50.0  0.2      . 
       1 182 PRO  5  46 22 14  63.6  0.9      . 
       1 183 ILE  6  99 43 28  65.1  1.0      . 
       1 184 LEU  7  59 24 17  70.8  1.3 >sigma 
       1 185 ASN  6  34 14  8  57.1  0.6      . 
       1 186 SER  4  10 10  2  20.0 -1.3 >sigma 
       1 187 ALA  3  30 20 12  60.0  0.7      . 
       1 188 ALA  3  46 29 15  51.7  0.3      . 
       1 189 SER  4  33 20  9  45.0 -0.0      . 
       1 190 TYR  6  52 24 13  54.2  0.4      . 
       1 191 ASN  6  63 27 14  51.9  0.3      . 
       1 192 VAL  5  65 59 31  52.5  0.3      . 
       1 193 LYS  7  36 28 10  35.7 -0.5      . 
       1 194 THR  4  48 24 13  54.2  0.4      . 
       1 195 ALA  3  56 34 22  64.7  0.9      . 
       1 196 TYR  6  63 44 22  50.0  0.2      . 
       1 197 ARG  7  63 20 10  50.0  0.2      . 
       1 198 LYS  7  75 32 16  50.0  0.2      . 
       1 199 TYR  6  83 42 27  64.3  0.9      . 
       1 200 LEU  7  66 52 22  42.3 -0.2      . 
       1 201 TYR  6  42 26  8  30.8 -0.8      . 
       1 202 GLY  3  26 12  6  50.0  0.2      . 
       1 203 PHE  7  33 36  8  22.2 -1.2 >sigma 
       1 204 GLU  5  30 26  8  30.8 -0.8      . 
       1 205 GLU  5  35 23  8  34.8 -0.6      . 
       1 206 TYR  6  29 28  8  28.6 -0.9      . 
       1 207 CYS  4  41 30 17  56.7  0.5      . 
       1 208 ARG  7  41 26 13  50.0  0.2      . 
       1 209 SER  4  22 12  7  58.3  0.6      . 
       1 210 ALA  3  33 19 12  63.2  0.9      . 
       1 211 ASN  6  33 13  6  46.2  0.0      . 
       1 212 ILE  6  73 28 15  53.6  0.4      . 
       1 213 GLN  7  39 24  7  29.2 -0.8      . 
       1 214 PHE  7   0  8  0   0.0 -2.3 >sigma 
       1 215 ARG  7   0  9  0   0.0 -2.3 >sigma 
       1 216 THR  4   3  8  0   0.0 -2.3 >sigma 
       1 217 VAL  5  10 14  2  14.3 -1.6 >sigma 
       1 218 HIS  6   0  9  0   0.0 -2.3 >sigma 
       1 219 HIS  6   0  8  0   0.0 -2.3 >sigma 
       1 220 HIS  6   1  7  1  14.3 -1.6 >sigma 
       1 221 GLU  5  15  8  5  62.5  0.8      . 
       1 222 LEU  7  23  9  7  77.8  1.6 >sigma 
       1 223 GLU  5  11  8  3  37.5 -0.4      . 
       1 224 HIS  6   0  8  0   0.0 -2.3 >sigma 
       1 225 HIS  6   0  6  0   0.0 -2.3 >sigma 
       1 226 HIS  6   0  6  0   0.0 -2.3 >sigma 
       1 227 HIS  6   0  8  0   0.0 -2.3 >sigma 
       1 228 HIS  6   0  7  0   0.0 -2.3 >sigma 
       1 229 HIS  6   0  3  0   0.0 -2.3 >sigma 
    stop_

save_



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