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 |
|
|
386195 |
1l6n   |
5316 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1l6n
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 289
_NOE_completeness_stats.Total_atom_count 4541
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1608
_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 27.2
_NOE_completeness_stats.Constraint_unexpanded_count 1710
_NOE_completeness_stats.Constraint_count 1710
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3737
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 303
_NOE_completeness_stats.Constraint_intraresidue_count 98
_NOE_completeness_stats.Constraint_surplus_count 10
_NOE_completeness_stats.Constraint_observed_count 1299
_NOE_completeness_stats.Constraint_expected_count 3727
_NOE_completeness_stats.Constraint_matched_count 1012
_NOE_completeness_stats.Constraint_unmatched_count 287
_NOE_completeness_stats.Constraint_exp_nonobs_count 2715
_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 425 1278 405 31.7 0.6 .
medium-range 546 1138 345 30.3 0.4 .
long-range 328 1311 262 20.0 -1.0 >sigma
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 90 51 0 5 9 22 7 2 1 3 . 2 56.7 56.7
shell 2.00 2.50 374 186 0 47 34 44 31 2 9 15 . 4 49.7 51.1
shell 2.50 3.00 742 349 0 167 37 55 34 2 18 20 . 16 47.0 48.6
shell 3.00 3.50 983 218 0 0 37 18 16 4 104 29 . 10 22.2 36.7
shell 3.50 4.00 1538 208 0 0 1 5 3 2 149 36 . 12 13.5 27.2
shell 4.00 4.50 2555 202 0 0 0 0 0 0 149 45 . 8 7.9 19.3
shell 4.50 5.00 3629 76 0 0 0 1 0 0 66 7 . 2 2.1 13.0
shell 5.00 5.50 4437 4 0 0 0 0 0 0 4 0 . 0 0.1 9.0
shell 5.50 6.00 5113 1 0 0 0 0 0 0 0 1 . 0 0.0 6.7
shell 6.00 6.50 5698 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1
shell 6.50 7.00 6195 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
shell 7.00 7.50 6555 0 0 0 0 0 0 0 0 0 . 0 0.0 3.4
shell 7.50 8.00 7258 1 0 0 0 0 0 0 0 1 . 0 0.0 2.9
shell 8.00 8.50 7841 0 0 0 0 0 0 0 0 0 . 0 0.0 2.4
shell 8.50 9.00 8120 1 0 0 0 0 0 0 0 1 . 0 0.0 2.1
sums . . 61128 1297 0 219 118 145 91 12 500 158 . 54 . .
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 2 GLY 3 0 3 0 0.0 -1.6 >sigma
1 3 ALA 3 0 6 0 0.0 -1.6 >sigma
1 4 ARG 7 0 8 0 0.0 -1.6 >sigma
1 5 ALA 3 0 9 0 0.0 -1.6 >sigma
1 6 SER 4 3 7 1 14.3 -0.8 .
1 7 VAL 5 10 33 10 30.3 0.2 .
1 8 LEU 7 27 72 20 27.8 0.0 .
1 9 SER 4 14 16 10 62.5 2.1 >sigma
1 10 GLY 3 8 8 6 75.0 2.9 >sigma
1 11 GLY 3 8 9 5 55.6 1.7 >sigma
1 12 GLU 5 16 31 13 41.9 0.9 .
1 13 LEU 7 21 63 16 25.4 -0.1 .
1 14 ASP 4 11 16 7 43.8 1.0 >sigma
1 15 LYS 7 11 35 10 28.6 0.1 .
1 16 TRP 10 39 97 32 33.0 0.4 .
1 17 GLU 5 13 27 10 37.0 0.6 .
1 18 LYS 7 8 18 7 38.9 0.7 .
1 19 ILE 6 19 48 17 35.4 0.5 .
1 20 ARG 7 8 19 5 26.3 -0.1 .
1 21 LEU 7 19 36 12 33.3 0.4 .
1 22 ARG 7 7 11 4 36.4 0.6 .
1 23 PRO 5 3 12 3 25.0 -0.1 .
1 24 GLY 3 3 6 3 50.0 1.4 >sigma
1 25 GLY 3 7 8 5 62.5 2.1 >sigma
1 26 LYS 7 2 5 2 40.0 0.8 .
1 27 LYS 7 6 15 3 20.0 -0.4 .
1 28 GLN 7 8 20 6 30.0 0.2 .
1 29 TYR 6 15 54 12 22.2 -0.3 .
1 30 LYS 7 8 27 6 22.2 -0.3 .
1 31 LEU 7 11 42 9 21.4 -0.3 .
1 32 LYS 7 8 20 5 25.0 -0.1 .
1 33 HIS 6 13 26 7 26.9 -0.0 .
1 34 ILE 6 33 71 28 39.4 0.7 .
1 35 VAL 5 18 26 13 50.0 1.4 >sigma
1 36 TRP 10 16 37 11 29.7 0.2 .
1 37 ALA 3 17 33 14 42.4 0.9 .
1 38 SER 4 15 25 10 40.0 0.8 .
1 39 ARG 7 7 22 6 27.3 0.0 .
1 40 GLU 5 10 33 8 24.2 -0.2 .
1 41 LEU 7 14 61 8 13.1 -0.8 .
1 42 GLU 5 5 17 3 17.6 -0.6 .
1 43 ARG 7 6 15 5 33.3 0.4 .
1 44 PHE 7 9 26 7 26.9 -0.0 .
1 45 ALA 3 6 11 5 45.5 1.1 >sigma
1 46 VAL 5 12 38 8 21.1 -0.4 .
1 47 ASN 6 10 22 8 36.4 0.6 .
1 48 PRO 5 7 18 6 33.3 0.4 .
1 49 GLY 3 9 19 8 42.1 0.9 .
1 50 LEU 7 15 47 14 29.8 0.2 .
1 51 LEU 7 15 51 10 19.6 -0.5 .
1 52 GLU 5 12 22 12 54.5 1.7 >sigma
1 53 THR 4 15 18 11 61.1 2.0 >sigma
1 54 SER 4 13 16 6 37.5 0.6 .
1 55 GLU 5 9 14 8 57.1 1.8 >sigma
1 56 GLY 3 13 25 12 48.0 1.3 >sigma
1 57 CYS 4 13 25 10 40.0 0.8 .
1 58 ARG 7 10 26 9 34.6 0.5 .
1 59 GLN 7 9 18 6 33.3 0.4 .
1 60 ILE 6 15 56 12 21.4 -0.3 .
1 61 LEU 7 27 59 24 40.7 0.8 .
1 62 GLY 3 9 13 7 53.8 1.6 >sigma
1 63 GLN 7 7 11 6 54.5 1.7 >sigma
1 64 LEU 7 15 69 14 20.3 -0.4 .
1 65 GLN 7 12 21 6 28.6 0.1 .
1 66 PRO 5 6 19 5 26.3 -0.1 .
1 67 SER 4 13 24 8 33.3 0.4 .
1 68 LEU 7 25 57 21 36.8 0.6 .
1 69 GLN 7 11 11 7 63.6 2.2 >sigma
1 70 THR 4 10 17 8 47.1 1.2 >sigma
1 71 GLY 3 12 24 12 50.0 1.4 >sigma
1 72 SER 4 17 17 11 64.7 2.3 >sigma
1 73 GLU 5 8 12 5 41.7 0.9 .
1 74 GLU 5 10 15 8 53.3 1.6 >sigma
1 75 LEU 7 26 54 17 31.5 0.3 .
1 76 ARG 7 13 32 10 31.3 0.2 .
1 77 SER 4 11 20 8 40.0 0.8 .
1 78 LEU 7 20 75 16 21.3 -0.4 .
1 79 TYR 6 35 75 29 38.7 0.7 .
1 80 ASN 6 18 26 13 50.0 1.4 >sigma
1 81 THR 4 18 44 15 34.1 0.4 .
1 82 ILE 6 15 75 12 16.0 -0.7 .
1 83 ALA 3 29 35 27 77.1 3.0 >sigma
1 84 VAL 5 24 61 22 36.1 0.5 .
1 85 LEU 7 16 70 14 20.0 -0.4 .
1 86 TYR 6 28 46 18 39.1 0.7 .
1 87 CYS 4 22 39 16 41.0 0.8 .
1 88 VAL 5 19 56 17 30.4 0.2 .
1 89 HIS 6 11 21 8 38.1 0.7 .
1 90 GLN 7 10 23 8 34.8 0.5 .
1 91 ARG 7 8 16 7 43.8 1.0 >sigma
1 92 ILE 6 19 45 13 28.9 0.1 .
1 93 ASP 4 5 7 3 42.9 0.9 .
1 94 VAL 5 12 44 10 22.7 -0.3 .
1 95 LYS 7 6 14 5 35.7 0.5 .
1 96 ASP 4 13 23 8 34.8 0.5 .
1 97 THR 4 14 34 12 35.3 0.5 .
1 98 LYS 7 12 17 7 41.2 0.8 .
1 99 GLU 5 14 30 9 30.0 0.2 .
1 100 ALA 3 26 44 21 47.7 1.2 >sigma
1 101 LEU 7 22 42 17 40.5 0.8 .
1 102 ASP 4 12 17 7 41.2 0.8 .
1 103 LYS 7 12 36 9 25.0 -0.1 .
1 104 ILE 6 22 61 17 27.9 0.0 .
1 105 GLU 5 10 21 8 38.1 0.7 .
1 106 GLU 5 9 15 6 40.0 0.8 .
1 107 GLU 5 5 21 4 19.0 -0.5 .
1 108 GLN 7 5 18 4 22.2 -0.3 .
1 109 ASN 6 8 17 6 35.3 0.5 .
1 110 LYS 7 5 15 4 26.7 -0.0 .
1 111 SER 4 11 15 7 46.7 1.2 >sigma
1 112 LYS 7 8 18 7 38.9 0.7 .
1 113 LYS 7 6 17 3 17.6 -0.6 .
1 114 LYS 7 7 16 5 31.3 0.2 .
1 115 ALA 3 7 13 4 30.8 0.2 .
1 116 GLN 7 6 16 4 25.0 -0.1 .
1 117 GLN 7 9 18 5 27.8 0.0 .
1 118 ALA 3 5 17 4 23.5 -0.2 .
1 119 ALA 3 5 15 3 20.0 -0.4 .
1 120 ALA 3 4 12 2 16.7 -0.6 .
1 121 ASP 4 3 12 3 25.0 -0.1 .
1 122 THR 4 4 11 2 18.2 -0.5 .
1 123 GLY 3 0 6 0 0.0 -1.6 >sigma
1 124 ASN 6 0 5 0 0.0 -1.6 >sigma
1 125 ASN 6 0 4 0 0.0 -1.6 >sigma
1 126 SER 4 0 5 0 0.0 -1.6 >sigma
1 127 GLN 7 0 8 0 0.0 -1.6 >sigma
1 128 VAL 5 0 10 0 0.0 -1.6 >sigma
1 129 SER 4 0 8 0 0.0 -1.6 >sigma
1 130 GLN 7 0 7 0 0.0 -1.6 >sigma
1 131 ASN 6 0 7 0 0.0 -1.6 >sigma
1 132 TYR 6 0 8 0 0.0 -1.6 >sigma
1 133 PRO 5 0 9 0 0.0 -1.6 >sigma
1 134 ILE 6 0 9 0 0.0 -1.6 >sigma
1 135 VAL 5 0 9 0 0.0 -1.6 >sigma
1 136 GLN 7 0 8 0 0.0 -1.6 >sigma
1 137 ASN 6 0 7 0 0.0 -1.6 >sigma
1 138 LEU 7 0 8 0 0.0 -1.6 >sigma
1 139 GLN 7 0 9 0 0.0 -1.6 >sigma
1 140 GLY 3 0 6 0 0.0 -1.6 >sigma
1 141 GLN 7 0 6 0 0.0 -1.6 >sigma
1 142 MET 6 0 7 0 0.0 -1.6 >sigma
1 143 VAL 5 0 8 0 0.0 -1.6 >sigma
1 144 HIS 6 4 15 2 13.3 -0.8 .
1 145 GLN 7 2 6 2 33.3 0.4 .
1 146 ALA 3 3 7 3 42.9 0.9 .
1 147 ILE 6 14 37 13 35.1 0.5 .
1 148 SER 4 13 12 8 66.7 2.4 >sigma
1 149 PRO 5 6 13 6 46.2 1.1 >sigma
1 150 ARG 7 9 14 5 35.7 0.5 .
1 151 THR 4 17 30 14 46.7 1.2 >sigma
1 152 LEU 7 13 50 11 22.0 -0.3 .
1 153 ASN 6 10 17 6 35.3 0.5 .
1 154 ALA 3 9 18 7 38.9 0.7 .
1 155 TRP 10 11 54 8 14.8 -0.7 .
1 156 VAL 5 10 31 9 29.0 0.1 .
1 157 LYS 7 9 17 6 35.3 0.5 .
1 158 VAL 5 10 39 9 23.1 -0.2 .
1 159 VAL 5 15 48 12 25.0 -0.1 .
1 160 GLU 5 7 15 4 26.7 -0.0 .
1 161 GLU 5 5 14 4 28.6 0.1 .
1 162 LYS 7 5 31 4 12.9 -0.9 .
1 163 ALA 3 8 25 6 24.0 -0.2 .
1 164 PHE 7 4 31 4 12.9 -0.9 .
1 165 SER 4 6 25 6 24.0 -0.2 .
1 166 PRO 5 6 20 5 25.0 -0.1 .
1 167 GLU 5 5 14 3 21.4 -0.3 .
1 168 VAL 5 8 54 8 14.8 -0.7 .
1 169 ILE 6 11 60 9 15.0 -0.7 .
1 170 PRO 5 6 23 5 21.7 -0.3 .
1 171 MET 6 11 32 9 28.1 0.1 .
1 172 PHE 7 3 47 3 6.4 -1.3 >sigma
1 173 SER 4 6 28 5 17.9 -0.6 .
1 174 ALA 3 5 19 4 21.1 -0.4 .
1 175 LEU 7 5 38 5 13.2 -0.8 .
1 176 SER 4 3 23 3 13.0 -0.9 .
1 177 GLU 5 0 7 0 0.0 -1.6 >sigma
1 178 GLY 3 0 8 0 0.0 -1.6 >sigma
1 179 ALA 3 7 20 7 35.0 0.5 .
1 180 THR 4 18 34 14 41.2 0.8 .
1 181 PRO 5 0 42 0 0.0 -1.6 >sigma
1 182 GLN 7 6 25 3 12.0 -0.9 .
1 183 ASP 4 13 31 11 35.5 0.5 .
1 184 LEU 7 13 59 11 18.6 -0.5 .
1 185 ASN 6 6 17 4 23.5 -0.2 .
1 186 THR 4 15 29 12 41.4 0.9 .
1 187 MET 6 14 52 12 23.1 -0.2 .
1 188 LEU 7 11 46 10 21.7 -0.3 .
1 189 ASN 6 7 17 6 35.3 0.5 .
1 190 THR 4 7 28 5 17.9 -0.6 .
1 191 VAL 5 18 39 16 41.0 0.8 .
1 192 GLY 3 7 14 6 42.9 0.9 .
1 193 GLY 3 6 13 6 46.2 1.1 >sigma
1 194 HIS 6 5 15 4 26.7 -0.0 .
1 195 GLN 7 6 12 4 33.3 0.4 .
1 196 ALA 3 6 15 4 26.7 -0.0 .
1 197 ALA 3 13 24 10 41.7 0.9 .
1 198 MET 6 18 34 12 35.3 0.5 .
1 199 GLN 7 7 19 6 31.6 0.3 .
1 200 MET 6 13 24 8 33.3 0.4 .
1 201 LEU 7 15 65 15 23.1 -0.2 .
1 202 LYS 7 8 21 5 23.8 -0.2 .
1 203 GLU 5 7 17 6 35.3 0.5 .
1 204 THR 4 16 32 12 37.5 0.6 .
1 205 ILE 6 15 66 13 19.7 -0.5 .
1 206 ASN 6 10 17 8 47.1 1.2 >sigma
1 207 GLU 5 9 18 8 44.4 1.0 >sigma
1 208 GLU 5 7 33 5 15.2 -0.7 .
1 209 ALA 3 11 32 8 25.0 -0.1 .
1 210 ALA 3 10 16 8 50.0 1.4 >sigma
1 211 GLU 5 8 22 6 27.3 0.0 .
1 212 TRP 10 6 41 5 12.2 -0.9 .
1 213 ASP 4 6 19 4 21.1 -0.4 .
1 214 ARG 7 4 20 4 20.0 -0.4 .
1 215 LEU 7 3 23 2 8.7 -1.1 >sigma
1 216 HIS 6 4 17 4 23.5 -0.2 .
1 217 PRO 5 2 5 2 40.0 0.8 .
1 218 VAL 5 3 12 2 16.7 -0.6 .
1 219 HIS 6 3 6 2 33.3 0.4 .
1 220 ALA 3 2 5 2 40.0 0.8 .
1 221 GLY 3 4 5 4 80.0 3.2 >sigma
1 222 PRO 5 4 6 4 66.7 2.4 >sigma
1 223 ILE 6 5 27 4 14.8 -0.7 .
1 224 ALA 3 7 18 6 33.3 0.4 .
1 225 PRO 5 4 6 4 66.7 2.4 >sigma
1 226 GLY 3 2 4 2 50.0 1.4 >sigma
1 227 GLN 7 7 18 6 33.3 0.4 .
1 228 MET 6 8 29 7 24.1 -0.2 .
1 229 ARG 7 7 19 3 15.8 -0.7 .
1 230 GLU 5 5 15 2 13.3 -0.8 .
1 231 PRO 5 3 27 3 11.1 -1.0 .
1 232 ARG 7 4 23 2 8.7 -1.1 >sigma
1 233 GLY 3 2 32 2 6.3 -1.3 >sigma
1 234 SER 4 5 20 4 20.0 -0.4 .
1 235 ASP 4 6 35 6 17.1 -0.6 .
1 236 ILE 6 13 68 12 17.6 -0.6 .
1 237 ALA 3 7 25 7 28.0 0.1 .
1 238 GLY 3 6 19 6 31.6 0.3 .
1 239 THR 4 5 20 5 25.0 -0.1 .
1 240 THR 4 6 15 5 33.3 0.4 .
1 241 SER 4 9 16 7 43.8 1.0 >sigma
1 242 THR 4 9 26 6 23.1 -0.2 .
1 243 LEU 7 18 51 14 27.5 0.0 .
1 244 GLN 7 13 21 7 33.3 0.4 .
1 245 GLU 5 8 26 5 19.2 -0.5 .
1 246 GLN 7 10 50 5 10.0 -1.0 >sigma
1 247 ILE 6 27 53 17 32.1 0.3 .
1 248 GLY 3 12 15 8 53.3 1.6 >sigma
1 249 TRP 10 23 48 14 29.2 0.1 .
1 250 MET 6 16 43 14 32.6 0.3 .
1 251 THR 4 7 12 4 33.3 0.4 .
1 252 HIS 6 7 20 6 30.0 0.2 .
1 253 ASN 6 3 8 3 37.5 0.6 .
1 254 PRO 5 2 8 2 25.0 -0.1 .
1 255 PRO 5 4 13 4 30.8 0.2 .
1 256 ILE 6 9 37 8 21.6 -0.3 .
1 257 PRO 5 4 22 3 13.6 -0.8 .
1 258 VAL 5 11 61 10 16.4 -0.6 .
1 259 GLY 3 5 25 4 16.0 -0.7 .
1 260 GLU 5 6 30 5 16.7 -0.6 .
1 261 ILE 6 13 49 11 22.4 -0.3 .
1 262 TYR 6 7 51 6 11.8 -0.9 .
1 263 LYS 7 8 57 7 12.3 -0.9 .
1 264 ARG 7 6 34 5 14.7 -0.8 .
1 265 TRP 10 9 76 7 9.2 -1.1 >sigma
1 266 ILE 6 17 70 17 24.3 -0.2 .
1 267 ILE 6 11 51 11 21.6 -0.3 .
1 268 LEU 7 17 31 13 41.9 0.9 .
1 269 GLY 3 7 31 6 19.4 -0.5 .
1 270 LEU 7 17 75 15 20.0 -0.4 .
1 271 ASN 6 11 26 11 42.3 0.9 .
1 272 LYS 7 7 22 3 13.6 -0.8 .
1 273 ILE 6 17 56 14 25.0 -0.1 .
1 274 VAL 5 13 51 11 21.6 -0.3 .
1 275 ARG 7 9 20 7 35.0 0.5 .
1 276 MET 6 8 20 7 35.0 0.5 .
1 277 TYR 6 7 21 5 23.8 -0.2 .
1 278 SER 4 7 14 6 42.9 0.9 .
1 279 PRO 5 0 7 0 0.0 -1.6 >sigma
1 280 THR 4 0 6 0 0.0 -1.6 >sigma
1 281 SER 4 0 6 0 0.0 -1.6 >sigma
1 282 ILE 6 0 8 0 0.0 -1.6 >sigma
1 283 LEU 7 0 11 0 0.0 -1.6 >sigma
1 284 HIS 6 0 9 0 0.0 -1.6 >sigma
1 285 HIS 6 0 6 0 0.0 -1.6 >sigma
1 286 HIS 6 0 6 0 0.0 -1.6 >sigma
1 287 HIS 6 0 6 0 0.0 -1.6 >sigma
1 288 HIS 6 0 6 0 0.0 -1.6 >sigma
1 289 HIS 6 0 3 0 0.0 -1.6 >sigma
stop_
save_
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