NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
492870 |
2kc0   |
16058 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kc0
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 25
_NOE_completeness_stats.Residue_count 255
_NOE_completeness_stats.Total_atom_count 3648
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1285
_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 41.2
_NOE_completeness_stats.Constraint_unexpanded_count 2752
_NOE_completeness_stats.Constraint_count 2752
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2621
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 57
_NOE_completeness_stats.Constraint_intraresidue_count 278
_NOE_completeness_stats.Constraint_surplus_count 62
_NOE_completeness_stats.Constraint_observed_count 2355
_NOE_completeness_stats.Constraint_expected_count 2583
_NOE_completeness_stats.Constraint_matched_count 1063
_NOE_completeness_stats.Constraint_unmatched_count 1292
_NOE_completeness_stats.Constraint_exp_nonobs_count 1520
_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 867 851 420 49.4 1.0 >sigma
medium-range 326 294 104 35.4 -0.6 .
long-range 1162 1438 539 37.5 -0.4 .
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 1 0 0 0 0 . 0 100.0 100.0
shell 2.00 2.50 303 120 0 0 2 17 24 12 16 8 . 41 39.6 39.8
shell 2.50 3.00 409 215 0 0 2 8 26 53 38 23 . 65 52.6 47.1
shell 3.00 3.50 719 316 0 0 0 3 14 55 72 55 . 117 43.9 45.5
shell 3.50 4.00 1151 411 0 0 0 0 6 57 97 88 . 163 35.7 41.2
shell 4.00 4.50 1937 522 0 0 0 0 0 28 118 106 . 270 26.9 35.1
shell 4.50 5.00 2863 397 0 0 0 0 0 0 55 47 . 295 13.9 26.8
shell 5.00 5.50 3472 228 0 0 0 0 0 0 1 18 . 209 6.6 20.4
shell 5.50 6.00 3984 124 0 0 0 0 0 0 0 0 . 124 3.1 15.7
shell 6.00 6.50 4657 21 0 0 0 0 0 0 0 0 . 21 0.5 12.1
shell 6.50 7.00 5055 0 0 0 0 0 0 0 0 0 . 0 0.0 9.6
shell 7.00 7.50 5492 0 0 0 0 0 0 0 0 0 . 0 0.0 7.8
shell 7.50 8.00 5973 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5
shell 8.00 8.50 6385 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
shell 8.50 9.00 7091 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
sums . . 49492 2355 0 0 4 29 70 205 397 345 . 1,305 . .
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 8 ALA 3 10 15 7 46.7 0.3 .
1 9 GLY 3 11 10 6 60.0 1.1 >sigma
1 10 LEU 7 24 43 16 37.2 -0.4 .
1 11 ALA 3 23 24 12 50.0 0.5 .
1 12 ASP 4 17 15 9 60.0 1.1 >sigma
1 13 ALA 3 17 21 10 47.6 0.3 .
1 14 LEU 7 25 44 13 29.5 -0.8 .
1 15 THR 4 15 16 6 37.5 -0.3 .
1 16 ALA 3 7 8 3 37.5 -0.3 .
1 17 PRO 5 6 7 5 71.4 1.9 >sigma
1 18 LEU 7 21 27 14 51.9 0.6 .
1 19 ASP 4 10 12 5 41.7 -0.1 .
1 20 HIS 6 6 9 2 22.2 -1.3 >sigma
1 21 LYS 7 7 11 3 27.3 -1.0 .
1 22 ASP 4 17 15 8 53.3 0.7 .
1 23 LYS 7 10 6 4 66.7 1.6 >sigma
1 24 GLY 3 12 6 2 33.3 -0.6 .
1 25 LEU 7 19 29 9 31.0 -0.8 .
1 26 GLN 7 27 26 8 30.8 -0.8 .
1 27 SER 4 19 17 9 52.9 0.7 .
1 28 LEU 7 26 41 12 29.3 -0.9 .
1 29 THR 4 12 16 8 50.0 0.5 .
1 30 LEU 7 32 45 13 28.9 -0.9 .
1 31 ASP 4 7 9 4 44.4 0.1 .
1 32 GLN 7 8 10 7 70.0 1.8 >sigma
1 33 SER 4 26 26 14 53.8 0.7 .
1 34 VAL 5 18 32 8 25.0 -1.1 >sigma
1 35 ARG 7 15 26 10 38.5 -0.3 .
1 36 LYS 7 12 12 7 58.3 1.0 >sigma
1 37 ASN 6 19 16 9 56.3 0.9 .
1 38 GLU 5 15 32 5 15.6 -1.7 >sigma
1 39 LYS 7 21 23 8 34.8 -0.5 .
1 40 LEU 7 21 39 7 17.9 -1.6 >sigma
1 41 LYS 7 12 32 4 12.5 -1.9 >sigma
1 42 LEU 7 39 58 18 31.0 -0.8 .
1 43 ALA 3 18 20 9 45.0 0.2 .
1 44 ALA 3 23 20 8 40.0 -0.2 .
1 45 GLN 7 28 23 7 30.4 -0.8 .
1 46 GLY 3 11 5 2 40.0 -0.2 .
1 47 ALA 3 23 21 8 38.1 -0.3 .
1 48 GLU 5 16 20 6 30.0 -0.8 .
1 49 LYS 7 13 23 5 21.7 -1.4 >sigma
1 50 THR 4 8 17 6 35.3 -0.5 .
1 51 TYR 6 23 31 11 35.5 -0.5 .
1 52 GLY 3 9 13 5 38.5 -0.3 .
1 53 ASN 6 8 13 6 46.2 0.2 .
1 54 GLY 3 3 9 3 33.3 -0.6 .
1 55 ASP 4 11 15 6 40.0 -0.2 .
1 56 SER 4 17 15 7 46.7 0.3 .
1 57 LEU 7 26 40 11 27.5 -1.0 .
1 58 ASN 6 10 13 3 23.1 -1.3 >sigma
1 59 THR 4 15 24 6 25.0 -1.1 >sigma
1 60 GLY 3 13 18 4 22.2 -1.3 >sigma
1 61 LYS 7 6 8 3 37.5 -0.3 .
1 62 LEU 7 11 17 8 47.1 0.3 .
1 63 LYS 7 11 10 6 60.0 1.1 >sigma
1 64 ASN 6 14 10 8 80.0 2.4 >sigma
1 65 ASP 4 8 10 5 50.0 0.5 .
1 66 LYS 7 22 16 12 75.0 2.1 >sigma
1 67 VAL 5 20 16 11 68.8 1.7 >sigma
1 68 SER 4 4 19 3 15.8 -1.7 >sigma
1 69 ARG 7 9 12 3 25.0 -1.1 >sigma
1 70 PHE 7 36 50 18 36.0 -0.4 .
1 71 ASP 4 11 12 4 33.3 -0.6 .
1 72 PHE 7 17 43 10 23.3 -1.3 >sigma
1 73 ILE 6 14 28 5 17.9 -1.6 >sigma
1 74 ARG 7 16 20 8 40.0 -0.2 .
1 75 GLN 7 17 19 6 31.6 -0.7 .
1 76 ILE 6 22 26 9 34.6 -0.5 .
1 77 GLU 5 19 18 10 55.6 0.8 .
1 78 VAL 5 20 20 7 35.0 -0.5 .
1 79 ASP 4 14 8 4 50.0 0.5 .
1 80 GLY 3 14 11 5 45.5 0.2 .
1 81 GLN 7 21 17 7 41.2 -0.1 .
1 82 LEU 7 14 10 3 30.0 -0.8 .
1 83 ILE 6 17 24 4 16.7 -1.7 >sigma
1 84 THR 4 8 9 2 22.2 -1.3 >sigma
1 85 LEU 7 9 11 5 45.5 0.2 .
1 86 GLU 5 13 28 7 25.0 -1.1 >sigma
1 87 SER 4 13 16 7 43.8 0.1 .
1 88 GLY 3 8 13 4 30.8 -0.8 .
1 89 GLU 5 7 17 6 35.3 -0.5 .
1 90 PHE 7 49 56 26 46.4 0.2 .
1 91 GLN 7 3 13 2 15.4 -1.8 >sigma
1 92 VAL 5 22 40 11 27.5 -1.0 .
1 93 TYR 6 35 45 22 48.9 0.4 .
1 94 LYS 7 15 25 8 32.0 -0.7 .
1 95 GLN 7 11 25 4 16.0 -1.7 >sigma
1 96 SER 4 12 11 6 54.5 0.8 .
1 97 HIS 6 15 15 7 46.7 0.3 .
1 98 SER 4 15 26 8 30.8 -0.8 .
1 99 ALA 3 21 28 9 32.1 -0.7 .
1 100 LEU 7 35 56 18 32.1 -0.7 .
1 101 THR 4 30 36 16 44.4 0.1 .
1 102 ALA 3 15 27 9 33.3 -0.6 .
1 103 PHE 7 32 37 18 48.6 0.4 .
1 104 GLN 7 7 22 4 18.2 -1.6 >sigma
1 105 THR 4 20 17 7 41.2 -0.1 .
1 106 GLU 5 8 15 4 26.7 -1.0 >sigma
1 107 GLN 7 10 16 4 25.0 -1.1 >sigma
1 108 ILE 6 21 30 10 33.3 -0.6 .
1 109 GLN 7 27 33 14 42.4 -0.0 .
1 110 ASP 4 20 23 8 34.8 -0.5 .
1 111 SER 4 8 8 1 12.5 -1.9 >sigma
1 112 GLU 5 11 10 5 50.0 0.5 .
1 113 HIS 6 17 15 7 46.7 0.3 .
1 114 SER 4 11 10 4 40.0 -0.2 .
1 115 GLY 3 9 11 5 45.5 0.2 .
1 116 LYS 7 21 23 10 43.5 0.1 .
1 117 MET 6 25 18 11 61.1 1.2 >sigma
1 118 VAL 5 19 20 11 55.0 0.8 .
1 119 ALA 3 11 13 8 61.5 1.2 >sigma
1 120 LYS 7 8 11 5 45.5 0.2 .
1 121 ARG 7 5 7 2 28.6 -0.9 .
1 122 GLN 7 18 9 7 77.8 2.3 >sigma
1 123 PHE 7 22 31 12 38.7 -0.3 .
1 124 ARG 7 20 15 7 46.7 0.3 .
1 125 ILE 6 22 42 15 35.7 -0.4 .
1 126 GLY 3 5 13 3 23.1 -1.3 >sigma
1 127 ASP 4 9 7 2 28.6 -0.9 .
1 128 ILE 6 20 30 10 33.3 -0.6 .
1 129 ALA 3 18 21 9 42.9 0.0 .
1 130 GLY 3 18 16 6 37.5 -0.3 .
1 131 GLU 5 5 7 0 0.0 -2.8 >sigma
1 132 HIS 6 16 13 6 46.2 0.2 .
1 133 THR 4 8 7 4 57.1 0.9 .
1 134 SER 4 21 12 6 50.0 0.5 .
1 135 PHE 7 17 22 8 36.4 -0.4 .
1 136 ASP 4 16 13 7 53.8 0.7 .
1 137 LYS 7 26 18 8 44.4 0.1 .
1 138 LEU 7 28 31 13 41.9 -0.0 .
1 139 PRO 5 18 17 12 70.6 1.8 >sigma
1 140 GLU 5 11 11 5 45.5 0.2 .
1 141 GLY 3 19 11 7 63.6 1.4 >sigma
1 142 GLY 3 9 9 5 55.6 0.8 .
1 143 ARG 7 17 13 7 53.8 0.7 .
1 144 ALA 3 18 20 9 45.0 0.2 .
1 145 THR 4 10 9 4 44.4 0.1 .
1 146 TYR 6 29 48 19 39.6 -0.2 .
1 147 ARG 7 21 13 10 76.9 2.2 >sigma
1 148 GLY 3 21 18 8 44.4 0.1 .
1 149 THR 4 31 26 15 57.7 1.0 .
1 150 ALA 3 35 23 12 52.2 0.6 .
1 151 PHE 7 46 41 24 58.5 1.0 >sigma
1 152 GLY 3 17 20 9 45.0 0.2 .
1 153 SER 4 13 12 4 33.3 -0.6 .
1 154 ASP 4 9 9 5 55.6 0.8 .
1 155 ASP 4 15 9 7 77.8 2.3 >sigma
1 156 ALA 3 24 14 10 71.4 1.9 >sigma
1 157 GLY 3 10 7 3 42.9 0.0 .
1 158 GLY 3 22 13 6 46.2 0.2 .
1 159 LYS 7 32 24 11 45.8 0.2 .
1 160 LEU 7 23 49 11 22.4 -1.3 >sigma
1 161 THR 4 32 22 11 50.0 0.5 .
1 162 TYR 6 25 38 13 34.2 -0.5 .
1 163 THR 4 29 17 9 52.9 0.7 .
1 164 ILE 6 46 43 18 41.9 -0.1 .
1 165 ASP 4 24 18 10 55.6 0.8 .
1 166 PHE 7 56 49 27 55.1 0.8 .
1 167 ALA 3 28 18 12 66.7 1.6 >sigma
1 168 ALA 3 19 14 11 78.6 2.3 >sigma
1 169 LYS 7 22 16 5 31.3 -0.7 .
1 170 GLN 7 40 30 16 53.3 0.7 .
1 171 GLY 3 21 22 11 50.0 0.5 .
1 172 ASN 6 34 29 12 41.4 -0.1 .
1 173 GLY 3 19 22 9 40.9 -0.1 .
1 174 LYS 7 28 27 13 48.1 0.4 .
1 175 ILE 6 22 44 14 31.8 -0.7 .
1 176 GLU 5 21 21 11 52.4 0.6 .
1 177 HIS 6 27 23 13 56.5 0.9 .
1 178 LEU 7 38 42 10 23.8 -1.2 >sigma
1 179 LYS 7 11 14 7 50.0 0.5 .
1 180 SER 4 19 20 8 40.0 -0.2 .
1 181 PRO 5 9 12 4 33.3 -0.6 .
1 182 GLU 5 13 13 6 46.2 0.2 .
1 183 LEU 7 24 33 8 24.2 -1.2 >sigma
1 184 ASN 6 33 34 13 38.2 -0.3 .
1 185 VAL 5 24 39 14 35.9 -0.4 .
1 186 ASP 4 20 12 8 66.7 1.6 >sigma
1 187 LEU 7 39 43 17 39.5 -0.2 .
1 188 ALA 3 21 16 10 62.5 1.3 >sigma
1 189 ALA 3 15 19 7 36.8 -0.4 .
1 190 ALA 3 27 20 15 75.0 2.1 >sigma
1 191 ASP 4 21 18 10 55.6 0.8 .
1 192 ILE 6 29 31 12 38.7 -0.3 .
1 193 LYS 7 9 18 3 16.7 -1.7 >sigma
1 194 PRO 5 0 7 0 0.0 -2.8 >sigma
1 195 ASP 4 5 8 2 25.0 -1.1 >sigma
1 196 GLY 3 3 8 0 0.0 -2.8 >sigma
1 197 LYS 7 14 9 3 33.3 -0.6 .
1 198 ARG 7 16 9 4 44.4 0.1 .
1 199 HIS 6 26 12 9 75.0 2.1 >sigma
1 200 ALA 3 20 16 8 50.0 0.5 .
1 201 VAL 5 22 21 10 47.6 0.3 .
1 202 ILE 6 43 45 21 46.7 0.3 .
1 203 SER 4 16 12 5 41.7 -0.1 .
1 204 GLY 3 21 14 9 64.3 1.4 >sigma
1 205 SER 4 22 17 12 70.6 1.8 >sigma
1 206 VAL 5 36 35 14 40.0 -0.2 .
1 207 LEU 7 44 29 14 48.3 0.4 .
1 208 TYR 6 34 38 19 50.0 0.5 .
1 209 ASN 6 13 11 4 36.4 -0.4 .
1 210 GLN 7 24 20 9 45.0 0.2 .
1 211 ALA 3 26 13 9 69.2 1.7 >sigma
1 212 GLU 5 21 22 11 50.0 0.5 .
1 213 LYS 7 21 10 7 70.0 1.8 >sigma
1 214 GLY 3 30 20 13 65.0 1.4 >sigma
1 215 SER 4 20 13 8 61.5 1.2 >sigma
1 216 TYR 6 46 48 21 43.8 0.1 .
1 217 SER 4 25 13 8 61.5 1.2 >sigma
1 218 LEU 7 54 45 20 44.4 0.1 .
1 219 GLY 3 21 15 8 53.3 0.7 .
1 220 ILE 6 29 31 12 38.7 -0.3 .
1 221 PHE 7 31 40 17 42.5 -0.0 .
1 222 GLY 3 8 11 3 27.3 -1.0 .
1 223 GLY 3 0 5 0 0.0 -2.8 >sigma
1 224 LYS 7 10 10 4 40.0 -0.2 .
1 225 ALA 3 24 19 15 78.9 2.3 >sigma
1 226 GLN 7 13 17 7 41.2 -0.1 .
1 227 GLU 5 27 34 11 32.4 -0.7 .
1 228 VAL 5 41 41 24 58.5 1.0 >sigma
1 229 ALA 3 25 28 14 50.0 0.5 .
1 230 GLY 3 23 20 9 45.0 0.2 .
1 231 SER 4 29 24 12 50.0 0.5 .
1 232 ALA 3 25 28 15 53.6 0.7 .
1 233 GLU 5 19 18 8 44.4 0.1 .
1 234 VAL 5 36 43 21 48.8 0.4 .
1 235 LYS 7 33 22 12 54.5 0.8 .
1 236 THR 4 19 22 7 31.8 -0.7 .
1 237 VAL 5 13 11 6 54.5 0.8 .
1 238 ASN 6 15 15 8 53.3 0.7 .
1 239 GLY 3 16 8 5 62.5 1.3 >sigma
1 240 ILE 6 26 29 11 37.9 -0.3 .
1 241 ARG 7 15 21 8 38.1 -0.3 .
1 242 HIS 6 30 24 10 41.7 -0.1 .
1 243 ILE 6 34 36 16 44.4 0.1 .
1 244 GLY 3 17 21 8 38.1 -0.3 .
1 245 LEU 7 43 45 18 40.0 -0.2 .
1 246 ALA 3 21 29 10 34.5 -0.5 .
1 247 ALA 3 18 31 14 45.2 0.2 .
1 248 LYS 7 14 20 7 35.0 -0.5 .
1 249 GLN 7 5 15 1 6.7 -2.3 >sigma
stop_
save_
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