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
436574 2k18 cing 4-filtered-FRED Wattos check completeness distance


data_2k18


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      10
    _NOE_completeness_stats.Residue_count                    228
    _NOE_completeness_stats.Total_atom_count                 3588
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            1247
    _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      20.9
    _NOE_completeness_stats.Constraint_unexpanded_count      1397
    _NOE_completeness_stats.Constraint_count                 1397
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  2723
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   0
    _NOE_completeness_stats.Constraint_intraresidue_count    591
    _NOE_completeness_stats.Constraint_surplus_count         3
    _NOE_completeness_stats.Constraint_observed_count        803
    _NOE_completeness_stats.Constraint_expected_count        2720
    _NOE_completeness_stats.Constraint_matched_count         568
    _NOE_completeness_stats.Constraint_unmatched_count       235
    _NOE_completeness_stats.Constraint_exp_nonobs_count      2152
    _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     531 1021 404 39.6  1.0  >sigma       
       medium-range   107  565  62 11.0 -0.5  .            
       long-range     165 1134 102  9.0 -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    36   8    0    0    4    0    1    1    1    0 .   1 22.2 22.2 
       shell 2.00 2.50   249 108    0    9   52   17   12    6    5    1 .   6 43.4 40.7 
       shell 2.50 3.00   450 166    0    0   78   11   44    8   15    3 .   7 36.9 38.4 
       shell 3.00 3.50   749 132    0    0    7   21   41   14   24    8 .  17 17.6 27.9 
       shell 3.50 4.00  1236 154    0    0    0    6   53   28   33    8 .  26 12.5 20.9 
       shell 4.00 4.50  1942 131    0    0    0    1   15    7   58    8 .  42  6.7 15.0 
       shell 4.50 5.00  2814  64    0    0    0    0    1    2   29    6 .  26  2.3 10.2 
       shell 5.00 5.50  3503  25    0    0    0    0    0    1    6    7 .  11  0.7  7.2 
       shell 5.50 6.00  4252   9    0    0    0    0    0    0    3    1 .   5  0.2  5.2 
       shell 6.00 6.50  4628   5    0    0    0    0    0    0    0    0 .   5  0.1  4.0 
       shell 6.50 7.00  4971   1    0    0    0    0    0    0    0    0 .   1  0.0  3.2 
       shell 7.00 7.50  5321   0    0    0    0    0    0    0    0    0 .   0  0.0  2.7 
       shell 7.50 8.00  5665   0    0    0    0    0    0    0    0    0 .   0  0.0  2.2 
       shell 8.00 8.50  6338   0    0    0    0    0    0    0    0    0 .   0  0.0  1.9 
       shell 8.50 9.00  6762   0    0    0    0    0    0    0    0    0 .   0  0.0  1.6 
       sums     .    . 48916 803    0    9  141   56  167   67  174   42 . 147    .    . 
    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 -1.8 >sigma 
       1   2 PRO 5  0  4  0  0.0 -1.8 >sigma 
       1   3 LEU 7  1  8  1 12.5 -0.9 .      
       1   4 GLY 3  1  9  1 11.1 -1.0 .      
       1   5 SER 4  0  7  0  0.0 -1.8 >sigma 
       1   6 PRO 5  4 10  4 40.0  1.1 >sigma 
       1   7 ALA 3  6 18  5 27.8  0.2 .      
       1   8 ALA 3 10 27  8 29.6  0.4 .      
       1   9 THR 4  9 18  4 22.2 -0.2 .      
       1  10 THR 4  8 20  5 25.0  0.0 .      
       1  11 LEU 7  7 53  5  9.4 -1.1 >sigma 
       1  12 PRO 5  2 13  2 15.4 -0.7 .      
       1  13 ASP 4 13 21  8 38.1  1.0 .      
       1  14 GLY 3  7 15  4 26.7  0.1 .      
       1  15 ALA 3  8 12  4 33.3  0.6 .      
       1  16 ALA 3  5 27  4 14.8 -0.7 .      
       1  17 ALA 3 10 36  7 19.4 -0.4 .      
       1  18 GLU 5 12 17 10 58.8  2.5 >sigma 
       1  19 SER 4  9 15  6 40.0  1.1 >sigma 
       1  20 LEU 7  8 54  7 13.0 -0.9 .      
       1  21 VAL 5 12 40 11 27.5  0.2 .      
       1  22 GLU 5  9 15  8 53.3  2.1 >sigma 
       1  23 SER 4  5 12  5 41.7  1.2 >sigma 
       1  24 SER 4  7 15  5 33.3  0.6 .      
       1  25 GLU 5  6 10  5 50.0  1.9 >sigma 
       1  26 VAL 5  9 46  6 13.0 -0.8 .      
       1  27 ALA 3  7 33  5 15.2 -0.7 .      
       1  28 VAL 5 10 61  7 11.5 -1.0 .      
       1  29 ILE 6 15 59 11 18.6 -0.4 .      
       1  30 GLY 3 16 31 11 35.5  0.8 .      
       1  31 PHE 7 14 55 10 18.2 -0.5 .      
       1  32 PHE 7 10 44  6 13.6 -0.8 .      
       1  33 LYS 7  6 11  3 27.3  0.2 .      
       1  34 ASP 4  7 11  4 36.4  0.9 .      
       1  35 VAL 5  9 20  6 30.0  0.4 .      
       1  36 GLU 5  6 15  6 40.0  1.1 >sigma 
       1  37 SER 4  6 16  4 25.0  0.0 .      
       1  38 ASP 4  3 10  2 20.0 -0.3 .      
       1  39 SER 4  7 23  6 26.1  0.1 .      
       1  40 ALA 3  9 29  7 24.1 -0.0 .      
       1  41 LYS 7  5 19  4 21.1 -0.3 .      
       1  42 GLN 7  7 19  5 26.3  0.1 .      
       1  43 PHE 7  6 45  4  8.9 -1.1 >sigma 
       1  44 LEU 7  9 19  5 26.3  0.1 .      
       1  45 GLN 7  7 15  5 33.3  0.6 .      
       1  46 ALA 3 12 31  9 29.0  0.3 .      
       1  47 ALA 3 15 27 12 44.4  1.4 >sigma 
       1  48 GLU 5 11 19  7 36.8  0.9 .      
       1  49 ALA 3  8 14  5 35.7  0.8 .      
       1  50 ILE 6 12 43  7 16.3 -0.6 .      
       1  51 ASP 4  7  8  4 50.0  1.9 >sigma 
       1  52 ASP 4  7 12  6 50.0  1.9 >sigma 
       1  53 ILE 6  4 61  2  3.3 -1.6 >sigma 
       1  54 PRO 5  0 22  0  0.0 -1.8 >sigma 
       1  55 PHE 7  7 54  5  9.3 -1.1 >sigma 
       1  56 GLY 3 15 30  8 26.7  0.1 .      
       1  57 ILE 6 19 48 12 25.0  0.0 .      
       1  58 THR 4 15 30 11 36.7  0.9 .      
       1  59 SER 4  8 12  8 66.7  3.1 >sigma 
       1  60 ASN 6  4 19  4 21.1 -0.3 .      
       1  61 SER 4  2 10  1 10.0 -1.1 >sigma 
       1  62 ASP 4  6 16  5 31.3  0.5 .      
       1  63 VAL 5  9 48  8 16.7 -0.6 .      
       1  64 PHE 7  7 46  4  8.7 -1.2 >sigma 
       1  65 SER 4  8 13  6 46.2  1.6 >sigma 
       1  66 LYS 7  8 22  6 27.3  0.2 .      
       1  67 TYR 6  7 28  6 21.4 -0.2 .      
       1  68 GLN 7  8 11  5 45.5  1.5 >sigma 
       1  69 LEU 7  9 31  6 19.4 -0.4 .      
       1  70 ASP 4  7 10  5 50.0  1.9 >sigma 
       1  71 LYS 7  7 10  5 50.0  1.9 >sigma 
       1  72 ASP 4  8 15  5 33.3  0.6 .      
       1  73 GLY 3  9 12  6 50.0  1.9 >sigma 
       1  74 VAL 5 11 44  6 13.6 -0.8 .      
       1  75 VAL 5 14 44 11 25.0  0.0 .      
       1  76 LEU 7 16 68  9 13.2 -0.8 .      
       1  77 PHE 7 11 42  9 21.4 -0.2 .      
       1  78 LYS 7 12 44  8 18.2 -0.5 .      
       1  79 LYS 7  6 13  5 38.5  1.0 >sigma 
       1  80 PHE 7 10 30  7 23.3 -0.1 .      
       1  81 ASP 4  6 16  4 25.0  0.0 .      
       1  82 GLU 5  5 14  3 21.4 -0.2 .      
       1  83 GLY 3  6 16  5 31.3  0.5 .      
       1  84 ARG 7  6 20  4 20.0 -0.3 .      
       1  85 ASN 6  9 26  5 19.2 -0.4 .      
       1  86 ASN 6  5 15  3 20.0 -0.3 .      
       1  87 PHE 7 13 34  5 14.7 -0.7 .      
       1  88 GLU 5  5 11  4 36.4  0.9 .      
       1  89 GLY 3  5 10  5 50.0  1.9 >sigma 
       1  90 GLU 5  5  9  4 44.4  1.4 >sigma 
       1  91 VAL 5  6 18  3 16.7 -0.6 .      
       1  92 THR 4 10 21  7 33.3  0.6 .      
       1  93 LYS 7  9 23  6 26.1  0.1 .      
       1  94 GLU 5  7 19  6 31.6  0.5 .      
       1  95 ASN 6  6 20  6 30.0  0.4 .      
       1  96 LEU 7  8 53  7 13.2 -0.8 .      
       1  97 LEU 7  9 41  7 17.1 -0.6 .      
       1  98 ASP 4  8 16  6 37.5  0.9 .      
       1  99 PHE 7  9 32  7 21.9 -0.2 .      
       1 100 ILE 6  6 55  6 10.9 -1.0 >sigma 
       1 101 LYS 7  3 22  3 13.6 -0.8 .      
       1 102 HIS 6  6 16  4 25.0  0.0 .      
       1 103 ASN 6  6 23  5 21.7 -0.2 .      
       1 104 GLN 7  6 38  5 13.2 -0.8 .      
       1 105 LEU 7  5 15  3 20.0 -0.3 .      
       1 106 PRO 5  2 32  1  3.1 -1.6 >sigma 
       1 107 LEU 7  7 26  5 19.2 -0.4 .      
       1 108 VAL 5  7 39  5 12.8 -0.9 .      
       1 109 ILE 6  9 35  6 17.1 -0.5 .      
       1 110 GLU 5  7 24  4 16.7 -0.6 .      
       1 111 PHE 7  7 46  3  6.5 -1.3 >sigma 
       1 112 THR 4 10 16  6 37.5  0.9 .      
       1 113 GLU 5  5 10  4 40.0  1.1 >sigma 
       1 114 GLN 7  6 13  5 38.5  1.0 >sigma 
       1 115 THR 4  8 38  6 15.8 -0.6 .      
       1 116 ALA 3  7 19  5 26.3  0.1 .      
       1 117 PRO 5  1 19  1  5.3 -1.4 >sigma 
       1 118 LYS 7  3 21  3 14.3 -0.8 .      
       1 119 ILE 6  8 38  5 13.2 -0.8 .      
       1 120 PHE 7  3 20  2 10.0 -1.1 >sigma 
       1 121 GLY 3  2  9  2 22.2 -0.2 .      
       1 122 GLY 3  5  9  3 33.3  0.6 .      
       1 123 GLU 5  5 14  4 28.6  0.3 .      
       1 124 ILE 6  5 26  4 15.4 -0.7 .      
       1 125 LYS 7  5 16  4 25.0  0.0 .      
       1 126 THR 4  8 23  6 26.1  0.1 .      
       1 127 HIS 6  9 24  7 29.2  0.3 .      
       1 128 ILE 6 13 54 11 20.4 -0.3 .      
       1 129 LEU 7 12 57  8 14.0 -0.8 .      
       1 130 LEU 7 10 45  4  8.9 -1.1 >sigma 
       1 131 PHE 7  9 31  5 16.1 -0.6 .      
       1 132 LEU 7  6 26  4 15.4 -0.7 .      
       1 133 PRO 5  2 22  1  4.5 -1.5 >sigma 
       1 134 LYS 7  3 14  3 21.4 -0.2 .      
       1 135 SER 4  4  9  4 44.4  1.4 >sigma 
       1 136 VAL 5  6 12  5 41.7  1.2 >sigma 
       1 137 SER 4  7 14  6 42.9  1.3 >sigma 
       1 138 ASP 4  6 16  5 31.3  0.5 .      
       1 139 TYR 6  6 25  6 24.0 -0.0 .      
       1 140 ASP 4 11 18  8 44.4  1.4 >sigma 
       1 141 GLY 3  6 11  4 36.4  0.9 .      
       1 142 LYS 7  6 34  3  8.8 -1.2 >sigma 
       1 143 LEU 7  9 26  7 26.9  0.2 .      
       1 144 SER 4  6 16  4 25.0  0.0 .      
       1 145 ASN 6  5 17  3 17.6 -0.5 .      
       1 146 PHE 7  7 46  7 15.2 -0.7 .      
       1 147 LYS 7  8 20  7 35.0  0.8 .      
       1 148 THR 4  8 14  8 57.1  2.4 >sigma 
       1 149 ALA 3 11 20  9 45.0  1.5 >sigma 
       1 150 ALA 3  9 26  8 30.8  0.4 .      
       1 151 GLU 5  6 18  5 27.8  0.2 .      
       1 152 SER 4  6 13  6 46.2  1.6 >sigma 
       1 153 PHE 7  5 26  4 15.4 -0.7 .      
       1 154 LYS 7  6 19  5 26.3  0.1 .      
       1 155 GLY 3  9  9  5 55.6  2.3 >sigma 
       1 156 LYS 7  7 18  5 27.8  0.2 .      
       1 157 ILE 6 13 52  8 15.4 -0.7 .      
       1 158 LEU 7  9 25  4 16.0 -0.6 .      
       1 159 PHE 7  5 42  3  7.1 -1.3 >sigma 
       1 160 ILE 6 10 45  7 15.6 -0.7 .      
       1 161 PHE 7 11 43  8 18.6 -0.4 .      
       1 162 ILE 6 17 58 11 19.0 -0.4 .      
       1 163 ASP 4  9 11  4 36.4  0.9 .      
       1 164 SER 4  6 13  4 30.8  0.4 .      
       1 165 ASP 4  7 25  4 16.0 -0.6 .      
       1 166 HIS 6  3  8  2 25.0  0.0 .      
       1 167 THR 4  3 10  3 30.0  0.4 .      
       1 168 ASP 4  4 13  4 30.8  0.4 .      
       1 169 ASN 6  6 34  3  8.8 -1.2 >sigma 
       1 170 GLN 7  6 14  4 28.6  0.3 .      
       1 171 ARG 7  3 13  3 23.1 -0.1 .      
       1 172 ILE 6  4 37  3  8.1 -1.2 >sigma 
       1 173 LEU 7  7 32  5 15.6 -0.7 .      
       1 174 GLU 5  6 17  6 35.3  0.8 .      
       1 175 PHE 7  5 28  3 10.7 -1.0 >sigma 
       1 176 PHE 7 12 45  8 17.8 -0.5 .      
       1 177 GLY 3  7 10  6 60.0  2.6 >sigma 
       1 178 LEU 7 12 30  8 26.7  0.1 .      
       1 179 LYS 7  7 14  4 28.6  0.3 .      
       1 180 LYS 7  4 12  3 25.0  0.0 .      
       1 181 GLU 5  5 10  4 40.0  1.1 >sigma 
       1 182 GLU 5  5 20  3 15.0 -0.7 .      
       1 183 CYS 4  4  7  1 14.3 -0.8 .      
       1 184 PRO 5  2 18  1  5.6 -1.4 >sigma 
       1 185 ALA 3 11 17  5 29.4  0.3 .      
       1 186 VAL 5  8 40  5 12.5 -0.9 .      
       1 187 ARG 7 10 38  7 18.4 -0.5 .      
       1 188 LEU 7 13 49  8 16.3 -0.6 .      
       1 189 ILE 6 11 29  9 31.0  0.5 .      
       1 190 THR 4  9 17  7 41.2  1.2 >sigma 
       1 191 LEU 7  6 26  4 15.4 -0.7 .      
       1 192 GLU 5  6 15  4 26.7  0.1 .      
       1 193 GLU 5  5 12  4 33.3  0.6 .      
       1 194 GLU 5  7 14  5 35.7  0.8 .      
       1 195 MET 6  5  6  2 33.3  0.6 .      
       1 196 THR 4  7 10  5 50.0  1.9 >sigma 
       1 197 LYS 7  9 25  6 24.0 -0.0 .      
       1 198 TYR 6  9 38  4 10.5 -1.0 >sigma 
       1 199 LYS 7  6 23  3 13.0 -0.8 .      
       1 200 PRO 5  1 38  1  2.6 -1.6 >sigma 
       1 201 GLU 5  6 13  5 38.5  1.0 >sigma 
       1 202 SER 4  8  9  5 55.6  2.3 >sigma 
       1 203 GLU 5  6  9  2 22.2 -0.2 .      
       1 204 GLU 5  5 24  4 16.7 -0.6 .      
       1 205 LEU 7  7 39  6 15.4 -0.7 .      
       1 206 THR 4  8 15  6 40.0  1.1 >sigma 
       1 207 ALA 3  6 22  5 22.7 -0.1 .      
       1 208 GLU 5  3 30  3 10.0 -1.1 >sigma 
       1 209 ARG 7  4 37  2  5.4 -1.4 >sigma 
       1 210 ILE 6  6 43  5 11.6 -0.9 .      
       1 211 THR 4  7 21  6 28.6  0.3 .      
       1 212 GLU 5  9 17  7 41.2  1.2 >sigma 
       1 213 PHE 7 11 39  6 15.4 -0.7 .      
       1 214 CYS 4  8 15  6 40.0  1.1 >sigma 
       1 215 HIS 6  5 15  4 26.7  0.1 .      
       1 216 ARG 7  6 23  3 13.0 -0.8 .      
       1 217 PHE 7  4 26  3 11.5 -1.0 .      
       1 218 LEU 7  6 20  4 20.0 -0.3 .      
       1 219 GLU 5  6 16  4 25.0  0.0 .      
       1 220 GLY 3  4  7  4 57.1  2.4 >sigma 
       1 221 LYS 7  3 20  2 10.0 -1.1 >sigma 
       1 222 ILE 6  5 11  3 27.3  0.2 .      
       1 223 LYS 7  3 10  2 20.0 -0.3 .      
       1 224 PRO 5  0 21  0  0.0 -1.8 >sigma 
       1 225 HIS 6  2  9  0  0.0 -1.8 >sigma 
       1 226 LEU 7  0  9  0  0.0 -1.8 >sigma 
       1 227 MET 6  0 10  0  0.0 -1.8 >sigma 
       1 228 SER 4  0  5  0  0.0 -1.8 >sigma 
    stop_

save_



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