NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
481593 |
1eza   |
4106 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1eza
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 1
_NOE_completeness_stats.Residue_count 259
_NOE_completeness_stats.Total_atom_count 4030
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1395
_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 38.1
_NOE_completeness_stats.Constraint_unexpanded_count 2999
_NOE_completeness_stats.Constraint_count 3000
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3740
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 231
_NOE_completeness_stats.Constraint_intraresidue_count 425
_NOE_completeness_stats.Constraint_surplus_count 1
_NOE_completeness_stats.Constraint_observed_count 2343
_NOE_completeness_stats.Constraint_expected_count 3739
_NOE_completeness_stats.Constraint_matched_count 1425
_NOE_completeness_stats.Constraint_unmatched_count 918
_NOE_completeness_stats.Constraint_exp_nonobs_count 2314
_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 950 1197 686 57.3 1.0 >sigma
medium-range 789 1082 349 32.3 -0.4 .
long-range 604 1460 390 26.7 -0.7 .
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 18 8 0 0 0 2 5 0 0 0 . 1 44.4 44.4
shell 2.00 2.50 438 259 0 15 6 161 36 1 22 10 . 8 59.1 58.6
shell 2.50 3.00 708 354 0 4 22 179 50 0 55 27 . 17 50.0 53.4
shell 3.00 3.50 1006 357 0 3 17 143 41 0 87 39 . 27 35.5 45.1
shell 3.50 4.00 1569 447 0 0 1 158 25 0 156 59 . 48 28.5 38.1
shell 4.00 4.50 2537 408 0 0 0 11 27 1 220 52 . 97 16.1 29.2
shell 4.50 5.00 3516 287 0 0 0 0 0 0 118 47 . 122 8.2 21.7
shell 5.00 5.50 4016 147 0 0 0 0 0 0 53 22 . 72 3.7 16.4
shell 5.50 6.00 4616 54 0 0 0 0 0 0 3 11 . 40 1.2 12.6
shell 6.00 6.50 4939 20 0 0 0 0 0 0 0 0 . 20 0.4 10.0
shell 6.50 7.00 5765 2 0 0 0 0 0 0 0 0 . 2 0.0 8.0
shell 7.00 7.50 6140 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6
shell 7.50 8.00 6707 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
shell 8.00 8.50 7054 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
shell 8.50 9.00 7753 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
sums . . 56782 2343 0 22 46 654 184 2 714 267 . 454 . .
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 0 8 0 0.0 -2.5 >sigma
1 2 ILE 6 18 28 10 35.7 -0.4 .
1 3 SER 4 10 7 6 85.7 2.7 >sigma
1 4 GLY 3 14 20 6 30.0 -0.7 .
1 5 ILE 6 23 35 17 48.6 0.4 .
1 6 LEU 7 33 49 19 38.8 -0.2 .
1 7 ALA 3 23 26 13 50.0 0.5 .
1 8 SER 4 11 19 6 31.6 -0.6 .
1 9 PRO 5 9 11 5 45.5 0.2 .
1 10 GLY 3 13 18 4 22.2 -1.2 >sigma
1 11 ILE 6 37 43 19 44.2 0.2 .
1 12 ALA 3 19 27 11 40.7 -0.1 .
1 13 PHE 7 31 47 17 36.2 -0.3 .
1 14 GLY 3 9 17 5 29.4 -0.7 .
1 15 LYS 7 22 28 13 46.4 0.3 .
1 16 ALA 3 31 36 23 63.9 1.3 >sigma
1 17 LEU 7 23 43 14 32.6 -0.5 .
1 18 LEU 7 34 49 24 49.0 0.4 .
1 19 LEU 7 22 36 13 36.1 -0.3 .
1 20 LYS 7 12 15 7 46.7 0.3 .
1 21 GLU 5 12 13 8 61.5 1.2 >sigma
1 22 ASP 4 12 9 6 66.7 1.5 >sigma
1 23 GLU 5 15 9 7 77.8 2.2 >sigma
1 24 ILE 6 24 38 12 31.6 -0.6 .
1 25 VAL 5 17 9 8 88.9 2.8 >sigma
1 26 ILE 6 25 35 16 45.7 0.2 .
1 27 ASP 4 14 15 7 46.7 0.3 .
1 28 ARG 7 14 22 9 40.9 -0.0 .
1 29 LYS 7 14 15 7 46.7 0.3 .
1 30 LYS 7 16 9 5 55.6 0.8 .
1 31 ILE 6 38 39 18 46.2 0.3 .
1 32 SER 4 18 16 10 62.5 1.3 >sigma
1 33 ALA 3 15 14 10 71.4 1.8 >sigma
1 34 ASP 4 12 16 9 56.3 0.9 .
1 35 GLN 7 27 31 15 48.4 0.4 .
1 36 VAL 5 34 41 25 61.0 1.2 >sigma
1 37 ASP 4 20 14 12 85.7 2.7 >sigma
1 38 GLN 7 17 22 11 50.0 0.5 .
1 39 GLU 5 13 39 8 20.5 -1.3 >sigma
1 40 VAL 5 31 40 18 45.0 0.2 .
1 41 GLU 5 19 25 13 52.0 0.6 .
1 42 ARG 7 14 29 10 34.5 -0.4 .
1 43 PHE 7 15 53 9 17.0 -1.5 >sigma
1 44 LEU 7 11 34 6 17.6 -1.4 >sigma
1 45 SER 4 21 21 12 57.1 0.9 .
1 46 GLY 3 13 19 10 52.6 0.7 .
1 47 ARG 7 14 49 8 16.3 -1.5 >sigma
1 48 ALA 3 19 15 9 60.0 1.1 >sigma
1 49 LYS 7 16 32 9 28.1 -0.8 .
1 50 ALA 3 16 28 8 28.6 -0.8 .
1 51 SER 4 17 25 7 28.0 -0.8 .
1 52 ALA 3 19 17 8 47.1 0.3 .
1 53 GLN 7 14 30 7 23.3 -1.1 >sigma
1 54 LEU 7 9 53 4 7.5 -2.1 >sigma
1 55 GLU 5 21 27 14 51.9 0.6 .
1 56 THR 4 18 18 7 38.9 -0.2 .
1 57 ILE 6 30 46 20 43.5 0.1 .
1 58 LYS 7 22 47 13 27.7 -0.8 .
1 59 THR 4 20 23 10 43.5 0.1 .
1 60 LYS 7 30 33 17 51.5 0.6 .
1 61 ALA 3 27 33 20 60.6 1.1 >sigma
1 62 GLY 3 17 24 11 45.8 0.3 .
1 63 GLU 5 17 15 8 53.3 0.7 .
1 64 THR 4 22 22 15 68.2 1.6 >sigma
1 65 PHE 7 37 43 23 53.5 0.7 .
1 66 GLY 3 14 12 6 50.0 0.5 .
1 67 GLU 5 8 12 4 33.3 -0.5 .
1 68 GLU 5 11 17 8 47.1 0.3 .
1 69 LYS 7 27 45 16 35.6 -0.4 .
1 70 GLU 5 17 33 10 30.3 -0.7 .
1 71 ALA 3 19 15 11 73.3 1.9 >sigma
1 72 ILE 6 26 27 16 59.3 1.1 >sigma
1 73 PHE 7 38 48 19 39.6 -0.1 .
1 74 GLU 5 20 27 12 44.4 0.2 .
1 75 GLY 3 12 14 6 42.9 0.1 .
1 76 HIS 6 19 30 11 36.7 -0.3 .
1 77 ILE 6 22 51 16 31.4 -0.6 .
1 78 MET 6 10 17 5 29.4 -0.7 .
1 79 LEU 7 25 44 12 27.3 -0.9 .
1 80 LEU 7 22 56 14 25.0 -1.0 >sigma
1 81 GLU 5 10 25 7 28.0 -0.8 .
1 82 ASP 4 21 21 11 52.4 0.6 .
1 83 GLU 5 12 13 5 38.5 -0.2 .
1 84 GLU 5 17 20 12 60.0 1.1 >sigma
1 85 LEU 7 26 40 13 32.5 -0.6 .
1 86 GLU 5 15 36 9 25.0 -1.0 >sigma
1 87 GLN 7 17 23 9 39.1 -0.2 .
1 88 GLU 5 13 23 8 34.8 -0.4 .
1 89 ILE 6 31 59 21 35.6 -0.4 .
1 90 ILE 6 23 43 14 32.6 -0.5 .
1 91 ALA 3 15 22 11 50.0 0.5 .
1 92 LEU 7 23 43 16 37.2 -0.3 .
1 93 ILE 6 34 58 24 41.4 -0.0 .
1 94 LYS 7 22 36 15 41.7 0.0 .
1 95 ASP 4 14 20 13 65.0 1.4 >sigma
1 96 LYS 7 17 28 11 39.3 -0.1 .
1 97 HIS 6 14 20 11 55.0 0.8 .
1 98 MET 6 20 33 11 33.3 -0.5 .
1 99 THR 4 26 32 17 53.1 0.7 .
1 100 ALA 3 17 34 14 41.2 -0.0 .
1 101 ASP 4 24 29 14 48.3 0.4 .
1 102 ALA 3 26 30 17 56.7 0.9 .
1 103 ALA 3 25 36 18 50.0 0.5 .
1 104 ALA 3 24 31 17 54.8 0.8 .
1 105 HIS 6 19 29 12 41.4 -0.0 .
1 106 GLU 5 15 22 9 40.9 -0.0 .
1 107 VAL 5 27 45 21 46.7 0.3 .
1 108 ILE 6 31 47 20 42.6 0.1 .
1 109 GLU 5 14 20 10 50.0 0.5 .
1 110 GLY 3 12 14 7 50.0 0.5 .
1 111 GLN 7 19 35 12 34.3 -0.4 .
1 112 ALA 3 26 30 19 63.3 1.3 >sigma
1 113 SER 4 13 12 9 75.0 2.0 >sigma
1 114 ALA 3 21 19 13 68.4 1.6 >sigma
1 115 LEU 7 18 52 13 25.0 -1.0 >sigma
1 116 GLU 5 24 24 18 75.0 2.0 >sigma
1 117 GLU 5 17 16 10 62.5 1.3 >sigma
1 118 LEU 7 23 33 12 36.4 -0.3 .
1 119 ASP 4 8 5 5 100.0 3.5 >sigma
1 120 ASP 4 17 26 8 30.8 -0.7 .
1 121 GLU 5 9 14 6 42.9 0.1 .
1 122 TYR 6 15 28 9 32.1 -0.6 .
1 123 LEU 7 14 53 9 17.0 -1.5 >sigma
1 124 LYS 7 21 30 16 53.3 0.7 .
1 125 GLU 5 15 22 12 54.5 0.8 .
1 126 ARG 7 17 48 11 22.9 -1.1 >sigma
1 127 ALA 3 26 35 21 60.0 1.1 >sigma
1 128 ALA 3 16 15 10 66.7 1.5 >sigma
1 129 ASP 4 12 20 8 40.0 -0.1 .
1 130 VAL 5 17 49 12 24.5 -1.0 >sigma
1 131 ARG 7 12 28 6 21.4 -1.2 >sigma
1 132 ASP 4 18 21 10 47.6 0.4 .
1 133 ILE 6 28 53 19 35.8 -0.4 .
1 134 GLY 3 12 21 9 42.9 0.1 .
1 135 LYS 7 16 33 9 27.3 -0.9 .
1 136 ARG 7 13 50 8 16.0 -1.5 >sigma
1 137 LEU 7 7 43 4 9.3 -1.9 >sigma
1 138 LEU 7 25 51 13 25.5 -1.0 .
1 139 ARG 7 16 58 11 19.0 -1.4 >sigma
1 140 ASN 6 16 28 6 21.4 -1.2 >sigma
1 141 ILE 6 20 50 12 24.0 -1.1 >sigma
1 142 LEU 7 14 27 10 37.0 -0.3 .
1 143 GLY 3 12 10 7 70.0 1.7 >sigma
1 144 LEU 7 18 36 12 33.3 -0.5 .
1 145 LYS 7 9 13 5 38.5 -0.2 .
1 146 ILE 6 15 21 5 23.8 -1.1 >sigma
1 147 ILE 6 22 23 12 52.2 0.6 .
1 148 ASP 4 14 10 6 60.0 1.1 >sigma
1 149 LEU 7 22 39 14 35.9 -0.3 .
1 150 SER 4 16 15 8 53.3 0.7 .
1 151 ALA 3 14 11 8 72.7 1.9 >sigma
1 152 ILE 6 28 46 17 37.0 -0.3 .
1 153 GLN 7 13 14 7 50.0 0.5 .
1 154 ASP 4 15 11 8 72.7 1.9 >sigma
1 155 GLU 5 10 16 7 43.8 0.1 .
1 156 VAL 5 24 42 14 33.3 -0.5 .
1 157 ILE 6 28 56 18 32.1 -0.6 .
1 158 LEU 7 33 63 20 31.7 -0.6 .
1 159 VAL 5 33 50 21 42.0 0.0 .
1 160 ALA 3 32 30 20 66.7 1.5 >sigma
1 161 ALA 3 15 16 9 56.3 0.9 .
1 162 ASP 4 20 18 13 72.2 1.8 >sigma
1 163 LEU 7 21 44 16 36.4 -0.3 .
1 164 THR 4 14 18 8 44.4 0.2 .
1 165 PRO 5 7 25 5 20.0 -1.3 >sigma
1 166 SER 4 20 27 11 40.7 -0.1 .
1 167 GLU 5 12 33 8 24.2 -1.0 >sigma
1 168 THR 4 21 34 14 41.2 -0.0 .
1 169 ALA 3 24 28 18 64.3 1.4 >sigma
1 170 GLN 7 25 35 15 42.9 0.1 .
1 171 LEU 7 19 43 13 30.2 -0.7 .
1 172 ASN 6 18 34 9 26.5 -0.9 .
1 173 LEU 7 17 38 10 26.3 -0.9 .
1 174 LYS 7 10 18 9 50.0 0.5 .
1 175 LYS 7 11 41 8 19.5 -1.3 >sigma
1 176 VAL 5 19 46 14 30.4 -0.7 .
1 177 LEU 7 9 21 5 23.8 -1.1 >sigma
1 178 GLY 3 12 18 9 50.0 0.5 .
1 179 PHE 7 33 56 19 33.9 -0.5 .
1 180 ILE 6 26 59 17 28.8 -0.8 .
1 181 THR 4 35 37 20 54.1 0.7 .
1 182 ASP 4 13 16 6 37.5 -0.3 .
1 183 ALA 3 16 22 10 45.5 0.2 .
1 184 GLY 3 5 7 4 57.1 0.9 .
1 185 GLY 3 12 26 8 30.8 -0.7 .
1 186 ARG 7 0 12 0 0.0 -2.5 >sigma
1 187 THR 4 0 12 0 0.0 -2.5 >sigma
1 188 SER 4 6 20 3 15.0 -1.6 >sigma
1 189 HIS 6 8 22 5 22.7 -1.1 >sigma
1 190 THR 4 5 28 3 10.7 -1.9 >sigma
1 191 SER 4 4 24 2 8.3 -2.0 >sigma
1 192 ILE 6 16 24 8 33.3 -0.5 .
1 193 MET 6 31 43 18 41.9 0.0 .
1 194 ALA 3 23 25 10 40.0 -0.1 .
1 195 ARG 7 16 19 7 36.8 -0.3 .
1 196 SER 4 20 17 10 58.8 1.0 >sigma
1 197 LEU 7 21 49 13 26.5 -0.9 .
1 198 GLU 5 13 12 8 66.7 1.5 >sigma
1 199 LEU 7 7 30 4 13.3 -1.7 >sigma
1 200 PRO 5 5 27 3 11.1 -1.8 >sigma
1 201 ALA 3 19 32 14 43.8 0.1 .
1 202 ILE 6 27 72 15 20.8 -1.3 >sigma
1 203 VAL 5 32 56 22 39.3 -0.1 .
1 204 GLY 3 17 26 11 42.3 0.0 .
1 205 THR 4 20 37 11 29.7 -0.7 .
1 206 GLY 3 9 8 4 50.0 0.5 .
1 207 SER 4 12 11 5 45.5 0.2 .
1 208 VAL 5 27 46 18 39.1 -0.2 .
1 209 THR 4 25 28 18 64.3 1.4 >sigma
1 210 SER 4 15 10 6 60.0 1.1 >sigma
1 211 GLN 7 15 18 8 44.4 0.2 .
1 212 VAL 5 17 43 8 18.6 -1.4 >sigma
1 213 LYS 7 16 21 6 28.6 -0.8 .
1 214 ASN 6 21 25 13 52.0 0.6 .
1 215 ASP 4 15 17 11 64.7 1.4 >sigma
1 216 ASP 4 20 25 11 44.0 0.1 .
1 217 TYR 6 18 27 10 37.0 -0.3 .
1 218 LEU 7 32 54 22 40.7 -0.1 .
1 219 ILE 6 27 59 16 27.1 -0.9 .
1 220 LEU 7 33 57 16 28.1 -0.8 .
1 221 ASP 4 20 27 14 51.9 0.6 .
1 222 ALA 3 24 38 14 36.8 -0.3 .
1 223 VAL 5 18 30 14 46.7 0.3 .
1 224 ASN 6 10 14 7 50.0 0.5 .
1 225 ASN 6 14 33 9 27.3 -0.9 .
1 226 GLN 7 13 25 9 36.0 -0.3 .
1 227 VAL 5 21 42 15 35.7 -0.4 .
1 228 TYR 6 17 33 9 27.3 -0.9 .
1 229 VAL 5 19 22 9 40.9 -0.0 .
1 230 ASN 6 8 10 4 40.0 -0.1 .
1 231 PRO 5 7 38 3 7.9 -2.0 >sigma
1 232 THR 4 13 15 9 60.0 1.1 >sigma
1 233 ASN 6 10 15 7 46.7 0.3 .
1 234 GLU 5 18 16 9 56.3 0.9 .
1 235 VAL 5 31 36 16 44.4 0.2 .
1 236 ILE 6 32 46 21 45.7 0.2 .
1 237 ASP 4 20 19 13 68.4 1.6 >sigma
1 238 LYS 7 19 20 9 45.0 0.2 .
1 239 MET 6 21 39 13 33.3 -0.5 .
1 240 ARG 7 22 37 12 32.4 -0.6 .
1 241 ALA 3 18 15 8 53.3 0.7 .
1 242 VAL 5 10 21 6 28.6 -0.8 .
1 243 GLN 7 12 43 8 18.6 -1.4 >sigma
1 244 GLU 5 19 22 8 36.4 -0.3 .
1 245 GLN 7 22 22 13 59.1 1.0 >sigma
1 246 VAL 5 25 28 16 57.1 0.9 .
1 247 ALA 3 16 22 11 50.0 0.5 .
1 248 SER 4 23 17 13 76.5 2.1 >sigma
1 249 GLU 5 13 21 8 38.1 -0.2 .
1 250 LYS 7 8 26 8 30.8 -0.7 .
1 251 ALA 3 10 18 8 44.4 0.2 .
1 252 GLU 5 12 31 9 29.0 -0.8 .
1 253 LEU 7 9 28 8 28.6 -0.8 .
1 254 ALA 3 10 19 9 47.4 0.3 .
1 255 LYS 7 10 30 7 23.3 -1.1 >sigma
1 256 LEU 7 11 32 8 25.0 -1.0 >sigma
1 257 LYS 7 7 17 6 35.3 -0.4 .
1 258 ASP 4 7 12 6 50.0 0.5 .
1 259 ARG 7 4 19 4 21.1 -1.2 >sigma
stop_
save_
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