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
374400 1e0a cing 4-filtered-FRED Wattos check completeness distance


data_1e0a


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      20
    _NOE_completeness_stats.Residue_count                    234
    _NOE_completeness_stats.Total_atom_count                 3650
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            1240
    _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      30.1
    _NOE_completeness_stats.Constraint_unexpanded_count      1947
    _NOE_completeness_stats.Constraint_count                 12453
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  2999
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   60
    _NOE_completeness_stats.Constraint_intraresidue_count    317
    _NOE_completeness_stats.Constraint_surplus_count         1208
    _NOE_completeness_stats.Constraint_observed_count        10868
    _NOE_completeness_stats.Constraint_expected_count        2799
    _NOE_completeness_stats.Constraint_matched_count         842
    _NOE_completeness_stats.Constraint_unmatched_count       10026
    _NOE_completeness_stats.Constraint_exp_nonobs_count      1957
    _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      678 1022 467 45.7  1.3  >sigma     
       medium-range    550  533 112 21.0 -0.5  .          
       long-range     5403  902 168 18.6 -0.7  .          
       intermolecular 4237  342  95 27.8 -0.0  .          
    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    24   11    0    0    0    3    0    0     8    0 .  0 45.8 45.8 
       shell 2.00 2.50   250  172    0    7    0   50    0    0   115    0 .  0 68.8 66.8 
       shell 2.50 3.00   467  216    0    4    0   60    0    0   151    0 .  1 46.3 53.8 
       shell 3.00 3.50   795  214    0    1    0   57    0    0   156    0 .  0 26.9 39.9 
       shell 3.50 4.00  1263  229    0    1    0   40    0    0   182    0 .  6 18.1 30.1 
       shell 4.00 4.50  2067  245    0    1    0   24    0    0   209    0 . 11 11.9 22.3 
       shell 4.50 5.00  2882  203    0    1    0   28    0    0   169    0 .  5  7.0 16.6 
       shell 5.00 5.50  3669  196    0    1    0   22    0    0   167    0 .  6  5.3 13.0 
       shell 5.50 6.00  4299  140    0    0    0   18    0    0   113    0 .  9  3.3 10.3 
       shell 6.00 6.50  4843  128    0    0    0   26    0    0    95    0 .  7  2.6  8.5 
       shell 6.50 7.00  5337  117    0    2    0   26    0    0    86    0 .  3  2.2  7.2 
       shell 7.00 7.50  5736  110    0    0    0   17    0    0    89    0 .  4  1.9  6.3 
       shell 7.50 8.00  6345  111    0    0    0   23    0    0    85    0 .  3  1.7  5.5 
       shell 8.00 8.50  6980  124    0    1    0   22    0    0    99    0 .  2  1.8  4.9 
       shell 8.50 9.00  7474  141    0    3    0   26    0    0   107    0 .  5  1.9  4.5 
       sums     .    . 52431 2357    0   22    0  442    0    0 1,831    0 . 62    .    . 
    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  54  9  0   0.0 -1.9 >sigma 
       1   2 GLN  7  45  9  3  33.3  0.0 .      
       1   3 THR  4  32 10  6  60.0  1.6 >sigma 
       1   4 ILE  6 123 22 11  50.0  1.0 .      
       1   5 LYS  7  20 28  5  17.9 -0.9 .      
       1   6 CYS  4  13 14  3  21.4 -0.7 .      
       1   7 VAL  5  88 32  6  18.8 -0.8 .      
       1   8 VAL  5  89 42  5  11.9 -1.2 >sigma 
       1   9 VAL  5 109 31  5  16.1 -1.0 .      
       1  10 GLY  3  67 11  5  45.5  0.7 .      
       1  11 ASP  4  19 12  5  41.7  0.5 .      
       1  12 GLY  3  17  8  3  37.5  0.3 .      
       1  13 ALA  3  52 17  2  11.8 -1.2 >sigma 
       1  14 VAL  5   0 12  0   0.0 -1.9 >sigma 
       1  15 GLY  3   3 24  1   4.2 -1.7 >sigma 
       1  16 LYS  7  29 33  1   3.0 -1.8 >sigma 
       1  17 THR  4 128 21  5  23.8 -0.5 .      
       1  18 CYS  4  66 19  5  26.3 -0.4 .      
       1  19 LEU  7 222 47 10  21.3 -0.7 .      
       1  20 LEU  7 109 71 12  16.9 -0.9 .      
       1  21 ILE  6 219 46  9  19.6 -0.8 .      
       1  22 SER  4  24 21  3  14.3 -1.1 >sigma 
       1  23 TYR  6  65 57  6  10.5 -1.3 >sigma 
       1  24 THR  4  60 40  5  12.5 -1.2 >sigma 
       1  25 THR  4 122 34  9  26.5 -0.4 .      
       1  26 ASN  6  71 10  4  40.0  0.4 .      
       1  27 LYS  7 126 27  8  29.6 -0.2 .      
       1  28 PHE  7  68 24  8  33.3  0.0 .      
       1  29 PRO  5  37 16  2  12.5 -1.2 >sigma 
       1  30 SER  4  56 10  5  50.0  1.0 .      
       1  31 GLU  5 129  6  5  83.3  3.0 >sigma 
       1  32 TYR  6  60  5  4  80.0  2.8 >sigma 
       1  33 VAL  5  83 15  4  26.7 -0.4 .      
       1  34 PRO  5  23 19  3  15.8 -1.0 >sigma 
       1  35 THR  4  68 15  5  33.3  0.0 .      
       1  36 VAL  5 151 50 16  32.0 -0.1 .      
       1  37 PHE  7  90 72 14  19.4 -0.8 .      
       1  38 ASP  4  19 23  6  26.1 -0.4 .      
       1  39 ASN  6  98 36 11  30.6 -0.1 .      
       1  40 TYR  6 191 49 12  24.5 -0.5 .      
       1  41 ALA  3  78 19 11  57.9  1.5 >sigma 
       1  42 VAL  5 150 47 17  36.2  0.2 .      
       1  43 THR  4 112 22  8  36.4  0.2 .      
       1  44 VAL  5 165 51 12  23.5 -0.6 .      
       1  45 MET  6 125 28  6  21.4 -0.7 .      
       1  46 ILE  6 142 49 16  32.7 -0.0 .      
       1  47 GLY  3  21  9  4  44.4  0.7 .      
       1  48 GLY  3  31 11  5  45.5  0.7 .      
       1  49 GLU  5  60 11  4  36.4  0.2 .      
       1  50 PRO  5   8 15  2  13.3 -1.2 >sigma 
       1  51 TYR  6  60 33  7  21.2 -0.7 .      
       1  52 THR  4  41 10  4  40.0  0.4 .      
       1  53 LEU  7 137 42 11  26.2 -0.4 .      
       1  54 GLY  3  10 12  5  41.7  0.5 .      
       1  55 LEU  7 119 41  7  17.1 -0.9 .      
       1  56 PHE  7  43 40  5  12.5 -1.2 >sigma 
       1  57 ASP  4  34 23  6  26.1 -0.4 .      
       1  58 THR  4  80 20  5  25.0 -0.5 .      
       1  59 ALA  3  77 16  5  31.3 -0.1 .      
       1  60 GLY  3   0  6  0   0.0 -1.9 >sigma 
       1  61 LEU  7 128 13  5  38.5  0.3 .      
       1  62 GLU  5  72 10  6  60.0  1.6 >sigma 
       1  63 ASP  4 117  9  7  77.8  2.6 >sigma 
       1  64 TYR  6 171 30  9  30.0 -0.2 .      
       1  65 ASP  4  13  9  4  44.4  0.7 .      
       1  66 ARG  7  65 17  7  41.2  0.5 .      
       1  67 LEU  7 138 54 17  31.5 -0.1 .      
       1  68 ARG  7  35 12  3  25.0 -0.5 .      
       1  69 PRO  5   5 22  1   4.5 -1.7 >sigma 
       1  70 LEU  7 190 55 16  29.1 -0.2 .      
       1  71 SER  4  31 13  2  15.4 -1.0 >sigma 
       1  72 TYR  6  78 24  1   4.2 -1.7 >sigma 
       1  73 PRO  5  12 16  1   6.3 -1.6 >sigma 
       1  74 GLN  7  57 10  3  30.0 -0.2 .      
       1  75 THR  4  46 27  6  22.2 -0.6 .      
       1  76 ASP  4  10 18  6  33.3  0.0 .      
       1  77 VAL  5  94 37 11  29.7 -0.2 .      
       1  78 PHE  7  56 35  7  20.0 -0.8 .      
       1  79 LEU  7  77 43  6  14.0 -1.1 >sigma 
       1  80 VAL  5 162 41 13  31.7 -0.1 .      
       1  81 CYS  4  28 16  5  31.3 -0.1 .      
       1  82 PHE  7  44 32  6  18.8 -0.8 .      
       1  83 SER  4  39 10  2  20.0 -0.8 .      
       1  84 VAL  5 142 35  6  17.1 -0.9 .      
       1  85 VAL  5 196 29 10  34.5  0.1 .      
       1  86 SER  4  61 16  3  18.8 -0.8 .      
       1  87 PRO  5  27 36  5  13.9 -1.1 >sigma 
       1  88 SER  4  23 10  3  30.0 -0.2 .      
       1  89 SER  4  59 17  3  17.6 -0.9 .      
       1  90 PHE  7 140 45 21  46.7  0.8 .      
       1  91 GLU  5  47 13  3  23.1 -0.6 .      
       1  92 ASN  6  31 21  4  19.0 -0.8 .      
       1  93 VAL  5  71 40  8  20.0 -0.8 .      
       1  94 LYS  7  85 32  9  28.1 -0.3 .      
       1  95 GLU  5  68 13  4  30.8 -0.1 .      
       1  96 LYS  7 133 20  3  15.0 -1.1 >sigma 
       1  97 TRP 10  75 37  5  13.5 -1.1 >sigma 
       1  98 VAL  5  83 32  4  12.5 -1.2 >sigma 
       1  99 PRO  5   2 19  1   5.3 -1.6 >sigma 
       1 100 GLU  5  42 18  2  11.1 -1.3 >sigma 
       1 101 ILE  6 147 39 11  28.2 -0.3 .      
       1 102 THR  4  65 14  5  35.7  0.2 .      
       1 103 HIS  6  42 13  3  23.1 -0.6 .      
       1 104 HIS  6  45 20  4  20.0 -0.8 .      
       1 105 CYS  4  29 20  4  20.0 -0.8 .      
       1 106 PRO  5  34 17  2  11.8 -1.2 >sigma 
       1 107 LYS  7 114  8  4  50.0  1.0 .      
       1 108 THR  4  35 15  4  26.7 -0.4 .      
       1 109 PRO  5  34 19  2  10.5 -1.3 >sigma 
       1 110 PHE  7  67 38 12  31.6 -0.1 .      
       1 111 LEU  7 191 58 14  24.1 -0.5 .      
       1 112 LEU  7 182 37 11  29.7 -0.2 .      
       1 113 VAL  5 102 29  7  24.1 -0.5 .      
       1 114 GLY  3  12 15  4  26.7 -0.4 .      
       1 115 THR  4  54 17  2  11.8 -1.2 >sigma 
       1 116 GLN  7  15 28  3  10.7 -1.3 >sigma 
       1 117 ILE  6 132 39 11  28.2 -0.3 .      
       1 118 ASP  4  23 13  6  46.2  0.8 .      
       1 119 LEU  7 117 19  3  15.8 -1.0 >sigma 
       1 120 ARG  7  56 24  6  25.0 -0.5 .      
       1 121 ASP  4  55  9  6  66.7  2.0 >sigma 
       1 122 ASP  4  44 15  4  26.7 -0.4 .      
       1 123 PRO  5  84 12  4  33.3  0.0 .      
       1 124 SER  4  64 15  5  33.3  0.0 .      
       1 125 THR  4 184 32 10  31.3 -0.1 .      
       1 126 ILE  6 197 28 12  42.9  0.6 .      
       1 127 GLU  5  64 17  7  41.2  0.5 .      
       1 128 LYS  7 122 25 11  44.0  0.6 .      
       1 129 LEU  7 248 44 15  34.1  0.1 .      
       1 130 ALA  3 113 13 10  76.9  2.6 >sigma 
       1 131 LYS  7 144 18 10  55.6  1.3 >sigma 
       1 132 ASN  6 108 21  8  38.1  0.3 .      
       1 133 LYS  7 100  7  4  57.1  1.4 >sigma 
       1 134 GLN  7 100  9  5  55.6  1.3 >sigma 
       1 135 LYS  7  98 12  3  25.0 -0.5 .      
       1 136 PRO  5  35 21  6  28.6 -0.3 .      
       1 137 ILE  6 160 43 19  44.2  0.7 .      
       1 138 THR  4  45 14  4  28.6 -0.3 .      
       1 139 PRO  5  45 21  3  14.3 -1.1 >sigma 
       1 140 GLU  5  69 13  8  61.5  1.7 >sigma 
       1 141 THR  4  69 29 10  34.5  0.1 .      
       1 142 ALA  3  47 28  9  32.1 -0.0 .      
       1 143 GLU  5  79 19  8  42.1  0.5 .      
       1 144 LYS  7 114 18  6  33.3  0.0 .      
       1 145 LEU  7 206 36 12  33.3  0.0 .      
       1 146 ALA  3  89 28 12  42.9  0.6 .      
       1 147 ARG  7 107 15  8  53.3  1.2 >sigma 
       1 148 ASP  4  40 14  5  35.7  0.2 .      
       1 149 LEU  7 124 33  7  21.2 -0.7 .      
       1 150 LYS  7  73 13  8  61.5  1.7 >sigma 
       1 151 ALA  3  68 24 10  41.7  0.5 .      
       1 152 VAL  5 209 33 11  33.3  0.0 .      
       1 153 LYS  7 163 33 12  36.4  0.2 .      
       1 154 TYR  6  29 45  7  15.6 -1.0 >sigma 
       1 155 VAL  5 160 33 13  39.4  0.4 .      
       1 156 GLU  5  73 28  4  14.3 -1.1 >sigma 
       1 157 CYS  4  58 27  5  18.5 -0.8 .      
       1 158 SER  4  52 23  6  26.1 -0.4 .      
       1 159 ALA  3  97 18  6  33.3  0.0 .      
       1 160 LEU  7  75 18  5  27.8 -0.3 .      
       1 161 THR  4  81 12  6  50.0  1.0 .      
       1 162 GLN  7 101 22  6  27.3 -0.3 .      
       1 163 LYS  7 106 19  5  26.3 -0.4 .      
       1 164 GLY  3  18  9  4  44.4  0.7 .      
       1 165 LEU  7 233 49  9  18.4 -0.9 .      
       1 166 LYS  7  59 24  6  25.0 -0.5 .      
       1 167 ASN  6  87 19  6  31.6 -0.1 .      
       1 168 VAL  5  85 48 13  27.1 -0.3 .      
       1 169 PHE  7  58 58  7  12.1 -1.2 >sigma 
       1 170 ASP  4  92 24  9  37.5  0.3 .      
       1 171 GLU  5  86 27  9  33.3  0.0 .      
       1 172 ALA  3  80 25 14  56.0  1.4 >sigma 
       1 173 ILE  6 153 54 11  20.4 -0.7 .      
       1 174 LEU  7  62 29 11  37.9  0.3 .      
       1 175 ALA  3 128 18  8  44.4  0.7 .      
       1 176 ALA  3 118 22  9  40.9  0.5 .      
       1 177 LEU  7  87 26  6  23.1 -0.6 .      
       1 178 GLU  5  69 10  5  50.0  1.0 .      
       1 179 PRO  5  88  9  5  55.6  1.3 >sigma 
       1 180 PRO  5  87  7  4  57.1  1.4 >sigma 
       1 181 GLU  5  48  8  3  37.5  0.3 .      
       1 182 PRO  5  52  8  3  37.5  0.3 .      
       1 183 LYS  7  74  6  3  50.0  1.0 .      
       1 184 LYS  7 115  3  1  33.3  0.0 .      
       2   1 GLY  3  21  2  0   0.0 -1.9 >sigma 
       2   2 SER  4  55  9  2  22.2 -0.6 .      
       2   3 ILE  6 385 48 23  47.9  0.9 .      
       2   4 SER  4  51 20  7  35.0  0.1 .      
       2   5 LEU  7 204 33  6  18.2 -0.9 .      
       2   6 PRO  5 155 45 14  31.1 -0.1 .      
       2   7 SER  4  58 11  4  36.4  0.2 .      
       2   8 ASP  4  33  7  3  42.9  0.6 .      
       2   9 PHE  7 102 48 14  29.2 -0.2 .      
       2  10 GLU  5 168 17 13  76.5  2.6 >sigma 
       2  11 HIS  6  33 11  6  54.5  1.3 >sigma 
       2  12 THR  4 159 19 13  68.4  2.1 >sigma 
       2  13 ILE  6 415 53 22  41.5  0.5 .      
       2  14 HIS  6  74  8  6  75.0  2.5 >sigma 
       2  15 VAL  5 167 57 18  31.6 -0.1 .      
       2  16 GLY  3  19 21  6  28.6 -0.3 .      
       2  17 PHE  7 107 27 12  44.4  0.7 .      
       2  18 ASP  4  47 17  7  41.2  0.5 .      
       2  19 ALA  3 176 10 10 100.0  3.9 >sigma 
       2  20 VAL  5 213 20  9  45.0  0.7 .      
       2  21 THR  4 132 18 11  61.1  1.7 >sigma 
       2  22 GLY  3 105 10  8  80.0  2.8 >sigma 
       2  23 GLU  5 178 16  9  56.3  1.4 >sigma 
       2  24 PHE  7 185 47 23  48.9  0.9 .      
       2  25 THR  4  91 24 10  41.7  0.5 .      
       2  26 GLY  3  18 15  5  33.3  0.0 .      
       2  27 MET  6 353 50 24  48.0  0.9 .      
       2  28 PRO  5 155 51 14  27.5 -0.3 .      
       2  29 GLU  5 184 17  7  41.2  0.5 .      
       2  30 GLN  7 191 25 15  60.0  1.6 >sigma 
       2  31 TRP 10 244 83 24  28.9 -0.2 .      
       2  32 ALA  3 160 39 20  51.3  1.1 >sigma 
       2  33 ARG  7 176 27 15  55.6  1.3 >sigma 
       2  34 LEU  7 174 37 16  43.2  0.6 .      
       2  35 LEU  7 319 45 22  48.9  0.9 .      
       2  36 GLN  7 250 24 12  50.0  1.0 .      
       2  37 THR  4 140 23 11  47.8  0.9 .      
       2  38 SER  4 110 13  7  53.8  1.2 >sigma 
       2  39 ASN  6  97 25  5  20.0 -0.8 .      
       2  40 ILE  6 235 17  5  29.4 -0.2 .      
       2  41 THR  4  84 10  4  40.0  0.4 .      
       2  42 LYS  7  97  7  4  57.1  1.4 >sigma 
       2  43 SER  4  42 10  3  30.0 -0.2 .      
       2  44 GLU  5  48  9  3  33.3  0.0 .      
       2  45 GLN  7  57  9  2  22.2 -0.6 .      
       2  46 LYS  7 104  4  1  25.0 -0.5 .      
    stop_

save_



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