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 | stage | program | type | subtype | subsubtype |
|
|
372504 |
1d8v   |
4522 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1d8v
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 1
_NOE_completeness_stats.Residue_count 263
_NOE_completeness_stats.Total_atom_count 4208
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1447
_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 40.1
_NOE_completeness_stats.Constraint_unexpanded_count 3293
_NOE_completeness_stats.Constraint_count 3293
_NOE_completeness_stats.Constraint_exp_unfiltered_count 4743
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 257
_NOE_completeness_stats.Constraint_intraresidue_count 31
_NOE_completeness_stats.Constraint_surplus_count 25
_NOE_completeness_stats.Constraint_observed_count 2980
_NOE_completeness_stats.Constraint_expected_count 4726
_NOE_completeness_stats.Constraint_matched_count 1895
_NOE_completeness_stats.Constraint_unmatched_count 1085
_NOE_completeness_stats.Constraint_exp_nonobs_count 2831
_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 1080 1322 767 58.0 1.0 >sigma
medium-range 730 1193 401 33.6 -0.5 .
long-range 1170 2211 727 32.9 -0.5 .
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 95 43 0 4 0 1 3 5 4 0 . 26 45.3 45.3
shell 2.00 2.50 586 345 0 78 2 27 17 19 50 0 . 152 58.9 57.0
shell 2.50 3.00 860 469 0 55 1 66 11 24 97 1 . 214 54.5 55.6
shell 3.00 3.50 1199 444 0 0 3 34 29 18 98 2 . 260 37.0 47.5
shell 3.50 4.00 1986 594 0 0 0 13 17 15 100 2 . 447 29.9 40.1
shell 4.00 4.50 2834 494 0 0 0 0 2 1 55 1 . 435 17.4 31.6
shell 4.50 5.00 3774 308 0 0 0 0 0 0 32 1 . 275 8.2 23.8
shell 5.00 5.50 4560 169 0 0 0 0 0 0 11 0 . 158 3.7 18.0
shell 5.50 6.00 5291 81 0 0 0 0 0 0 0 0 . 81 1.5 13.9
shell 6.00 6.50 5760 27 0 0 0 0 0 0 0 0 . 27 0.5 11.0
shell 6.50 7.00 6490 6 0 0 0 0 0 0 0 0 . 6 0.1 8.9
shell 7.00 7.50 7213 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3
shell 7.50 8.00 7828 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
shell 8.00 8.50 8537 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2
shell 8.50 9.00 9372 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5
sums . . 66385 2980 0 137 6 141 79 82 447 7 . 2,081 . .
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 ASP 4 12 8 7 87.5 2.6 >sigma
1 2 VAL 5 45 43 30 69.8 1.6 >sigma
1 3 ASN 6 21 22 13 59.1 0.9 .
1 4 PHE 7 43 51 22 43.1 0.0 .
1 5 ASP 4 18 12 8 66.7 1.4 >sigma
1 6 LEU 7 59 66 33 50.0 0.4 .
1 7 SER 4 20 27 15 55.6 0.7 .
1 8 THR 4 9 10 6 60.0 1.0 .
1 9 ALA 3 29 28 21 75.0 1.9 >sigma
1 10 THR 4 24 23 13 56.5 0.8 .
1 11 ALA 3 12 20 11 55.0 0.7 .
1 12 LYS 7 14 18 7 38.9 -0.2 .
1 13 THR 4 26 33 18 54.5 0.7 .
1 14 TYR 6 40 58 28 48.3 0.3 .
1 15 THR 4 19 25 15 60.0 1.0 .
1 16 LYS 7 21 27 17 63.0 1.2 >sigma
1 17 PHE 7 47 65 29 44.6 0.1 .
1 18 ILE 6 47 61 31 50.8 0.5 .
1 19 GLU 5 26 33 19 57.6 0.9 .
1 20 ASP 4 23 19 13 68.4 1.5 >sigma
1 21 PHE 7 57 65 35 53.8 0.6 .
1 22 ARG 7 22 65 13 20.0 -1.3 >sigma
1 23 ALA 3 15 16 10 62.5 1.1 >sigma
1 24 THR 4 26 26 15 57.7 0.9 .
1 25 LEU 7 21 64 12 18.8 -1.4 >sigma
1 26 PRO 5 20 40 13 32.5 -0.6 .
1 27 PHE 7 18 30 8 26.7 -0.9 .
1 28 SER 4 14 30 11 36.7 -0.3 .
1 29 HIS 6 11 24 8 33.3 -0.5 .
1 30 LYS 7 15 28 8 28.6 -0.8 .
1 31 VAL 5 27 54 19 35.2 -0.4 .
1 32 TYR 6 32 27 16 59.3 1.0 .
1 33 ASP 4 14 10 7 70.0 1.6 >sigma
1 34 ILE 6 31 50 18 36.0 -0.4 .
1 35 PRO 5 10 44 8 18.2 -1.4 >sigma
1 36 LEU 7 21 74 15 20.3 -1.3 >sigma
1 37 LEU 7 29 69 19 27.5 -0.9 .
1 38 TYR 6 35 44 19 43.2 0.0 .
1 39 SER 4 13 21 7 33.3 -0.5 .
1 40 THR 4 20 21 9 42.9 0.0 .
1 41 ILE 6 58 74 37 50.0 0.4 .
1 42 SER 4 28 17 13 76.5 1.9 >sigma
1 43 ASP 4 16 15 5 33.3 -0.5 .
1 44 SER 4 15 15 11 73.3 1.8 >sigma
1 45 ARG 7 27 39 11 28.2 -0.8 .
1 46 ARG 7 31 54 18 33.3 -0.5 .
1 47 PHE 7 56 63 35 55.6 0.7 .
1 48 ILE 6 41 54 25 46.3 0.2 .
1 49 LEU 7 29 36 18 50.0 0.4 .
1 50 LEU 7 50 73 36 49.3 0.4 .
1 51 ASN 6 20 21 13 61.9 1.1 >sigma
1 52 LEU 7 32 62 18 29.0 -0.8 .
1 53 THR 4 28 26 22 84.6 2.4 >sigma
1 54 SER 4 35 31 20 64.5 1.3 >sigma
1 55 TYR 6 29 36 16 44.4 0.1 .
1 56 ALA 3 15 16 13 81.3 2.2 >sigma
1 57 TYR 6 17 13 12 92.3 2.9 >sigma
1 58 GLU 5 20 24 14 58.3 0.9 .
1 59 THR 4 18 19 11 57.9 0.9 .
1 60 ILE 6 42 54 28 51.9 0.5 .
1 61 SER 4 19 26 12 46.2 0.2 .
1 62 VAL 5 30 59 19 32.2 -0.6 .
1 63 ALA 3 25 33 16 48.5 0.3 .
1 64 ILE 6 50 71 32 45.1 0.1 .
1 65 ASP 4 21 30 13 43.3 0.0 .
1 66 VAL 5 33 63 21 33.3 -0.5 .
1 67 THR 4 24 39 16 41.0 -0.1 .
1 68 ASN 6 12 28 7 25.0 -1.0 >sigma
1 69 VAL 5 33 49 19 38.8 -0.2 .
1 70 TYR 6 17 41 12 29.3 -0.8 .
1 71 VAL 5 24 56 17 30.4 -0.7 .
1 72 VAL 5 41 54 28 51.9 0.5 .
1 73 ALA 3 31 32 23 71.9 1.7 >sigma
1 74 TYR 6 30 48 16 33.3 -0.5 .
1 75 ARG 7 19 44 11 25.0 -1.0 >sigma
1 76 THR 4 31 29 18 62.1 1.1 >sigma
1 77 ARG 7 12 23 8 34.8 -0.5 .
1 78 ASP 4 17 19 9 47.4 0.3 .
1 79 VAL 5 44 45 28 62.2 1.1 >sigma
1 80 SER 4 15 32 9 28.1 -0.8 .
1 81 TYR 6 38 51 25 49.0 0.4 .
1 82 PHE 7 31 61 13 21.3 -1.2 >sigma
1 83 PHE 7 38 62 28 45.2 0.1 .
1 84 LYS 7 28 40 19 47.5 0.3 .
1 85 GLU 5 19 24 12 50.0 0.4 .
1 86 SER 4 11 15 8 53.3 0.6 .
1 87 PRO 5 23 59 16 27.1 -0.9 .
1 88 PRO 5 21 33 15 45.5 0.2 .
1 89 GLU 5 14 24 7 29.2 -0.8 .
1 90 ALA 3 37 44 26 59.1 0.9 .
1 91 TYR 6 30 35 12 34.3 -0.5 .
1 92 ASN 6 17 24 10 41.7 -0.1 .
1 93 ILE 6 38 44 25 56.8 0.8 .
1 94 LEU 7 53 62 33 53.2 0.6 .
1 95 PHE 7 13 57 6 10.5 -1.8 >sigma
1 96 LYS 7 7 14 2 14.3 -1.6 >sigma
1 97 GLY 3 2 7 1 14.3 -1.6 >sigma
1 98 THR 4 19 33 9 27.3 -0.9 .
1 99 ARG 7 25 36 16 44.4 0.1 .
1 100 LYS 7 19 41 11 26.8 -0.9 .
1 101 ILE 6 39 35 18 51.4 0.5 .
1 102 THR 4 21 28 12 42.9 0.0 .
1 103 LEU 7 34 50 27 54.0 0.7 .
1 104 PRO 5 14 12 10 83.3 2.3 >sigma
1 105 TYR 6 37 46 21 45.7 0.2 .
1 106 THR 4 28 33 17 51.5 0.5 .
1 107 GLY 3 12 25 11 44.0 0.1 .
1 108 ASN 6 11 19 8 42.1 -0.0 .
1 109 TYR 6 20 32 13 40.6 -0.1 .
1 110 GLU 5 13 17 8 47.1 0.3 .
1 111 ASN 6 21 32 12 37.5 -0.3 .
1 112 LEU 7 35 57 23 40.4 -0.1 .
1 113 GLN 7 15 26 10 38.5 -0.2 .
1 114 THR 4 21 18 13 72.2 1.7 >sigma
1 115 ALA 3 21 22 16 72.7 1.7 >sigma
1 116 ALA 3 22 29 16 55.2 0.7 .
1 117 HIS 6 11 14 8 57.1 0.8 .
1 118 LYS 7 29 34 15 44.1 0.1 .
1 119 ILE 6 21 45 18 40.0 -0.2 .
1 120 ARG 7 9 56 8 14.3 -1.6 >sigma
1 121 GLU 5 24 39 19 48.7 0.4 .
1 122 ASN 6 13 37 11 29.7 -0.7 .
1 123 ILE 6 30 49 20 40.8 -0.1 .
1 124 ASP 4 14 18 7 38.9 -0.2 .
1 125 LEU 7 29 55 14 25.5 -1.0 .
1 126 GLY 3 15 26 8 30.8 -0.7 .
1 127 LEU 7 51 56 32 57.1 0.8 .
1 128 PRO 5 18 36 14 38.9 -0.2 .
1 129 ALA 3 22 31 16 51.6 0.5 .
1 130 LEU 7 46 69 30 43.5 0.0 .
1 131 SER 4 26 30 14 46.7 0.2 .
1 132 SER 4 18 16 10 62.5 1.1 >sigma
1 133 ALA 3 24 37 18 48.6 0.3 .
1 134 ILE 6 45 72 33 45.8 0.2 .
1 135 THR 4 21 22 15 68.2 1.5 >sigma
1 136 THR 4 24 33 18 54.5 0.7 .
1 137 LEU 7 35 57 24 42.1 -0.0 .
1 138 PHE 7 25 42 13 31.0 -0.7 .
1 139 TYR 6 13 16 7 43.8 0.1 .
1 140 TYR 6 23 28 14 50.0 0.4 .
1 141 ASN 6 21 20 6 30.0 -0.7 .
1 142 ALA 3 23 12 11 91.7 2.8 >sigma
1 143 GLN 7 15 12 8 66.7 1.4 >sigma
1 144 SER 4 21 25 11 44.0 0.1 .
1 145 ALA 3 26 30 17 56.7 0.8 .
1 146 PRO 5 21 41 16 39.0 -0.2 .
1 147 SER 4 20 28 16 57.1 0.8 .
1 148 ALA 3 21 34 16 47.1 0.3 .
1 149 LEU 7 33 60 20 33.3 -0.5 .
1 150 LEU 7 43 59 30 50.8 0.5 .
1 151 VAL 5 39 44 24 54.5 0.7 .
1 152 LEU 7 37 69 25 36.2 -0.4 .
1 153 ILE 6 36 58 28 48.3 0.3 .
1 154 GLN 7 14 53 11 20.8 -1.3 >sigma
1 155 THR 4 29 36 17 47.2 0.3 .
1 156 THR 4 32 31 16 51.6 0.5 .
1 157 ALA 3 29 32 17 53.1 0.6 .
1 158 GLU 5 17 43 11 25.6 -1.0 .
1 159 ALA 3 29 32 22 68.8 1.5 >sigma
1 160 ALA 3 29 30 20 66.7 1.4 >sigma
1 161 ARG 7 13 58 8 13.8 -1.7 >sigma
1 162 PHE 7 19 70 11 15.7 -1.5 >sigma
1 163 LYS 7 14 51 9 17.6 -1.4 >sigma
1 164 TYR 6 33 54 20 37.0 -0.3 .
1 165 ILE 6 33 63 27 42.9 0.0 .
1 166 GLU 5 30 45 22 48.9 0.4 .
1 167 ARG 7 23 38 14 36.8 -0.3 .
1 168 HIS 6 28 33 16 48.5 0.3 .
1 169 VAL 5 41 48 30 62.5 1.1 >sigma
1 170 ALA 3 27 30 18 60.0 1.0 .
1 171 LYS 7 26 28 15 53.6 0.6 .
1 172 TYR 6 31 37 15 40.5 -0.1 .
1 173 VAL 5 35 33 18 54.5 0.7 .
1 174 ALA 3 12 20 10 50.0 0.4 .
1 175 THR 4 16 16 10 62.5 1.1 >sigma
1 176 ASN 6 10 20 5 25.0 -1.0 >sigma
1 177 PHE 7 19 23 8 34.8 -0.5 .
1 178 LYS 7 9 23 7 30.4 -0.7 .
1 179 PRO 5 15 45 10 22.2 -1.2 >sigma
1 180 ASN 6 16 32 10 31.3 -0.7 .
1 181 LEU 7 29 31 18 58.1 0.9 .
1 182 ALA 3 24 32 13 40.6 -0.1 .
1 183 ILE 6 32 60 23 38.3 -0.2 .
1 184 ILE 6 29 47 25 53.2 0.6 .
1 185 SER 4 24 29 15 51.7 0.5 .
1 186 LEU 7 38 68 23 33.8 -0.5 .
1 187 GLU 5 20 33 15 45.5 0.2 .
1 188 ASN 6 13 18 9 50.0 0.4 .
1 189 GLN 7 20 37 16 43.2 0.0 .
1 190 TRP 10 24 65 13 20.0 -1.3 >sigma
1 191 SER 4 15 15 8 53.3 0.6 .
1 192 ALA 3 17 25 11 44.0 0.1 .
1 193 LEU 7 26 72 20 27.8 -0.9 .
1 194 SER 4 22 35 15 42.9 0.0 .
1 195 LYS 7 15 32 8 25.0 -1.0 >sigma
1 196 GLN 7 12 57 10 17.5 -1.4 >sigma
1 197 ILE 6 29 76 23 30.3 -0.7 .
1 198 PHE 7 23 56 18 32.1 -0.6 .
1 199 LEU 7 19 39 15 38.5 -0.2 .
1 200 ALA 3 34 33 23 69.7 1.6 >sigma
1 201 GLN 7 21 30 13 43.3 0.0 .
1 202 ASN 6 14 15 10 66.7 1.4 >sigma
1 203 GLN 7 21 43 19 44.2 0.1 .
1 204 GLY 3 9 7 6 85.7 2.5 >sigma
1 205 GLY 3 17 19 10 52.6 0.6 .
1 206 LYS 7 27 35 15 42.9 0.0 .
1 207 PHE 7 46 74 29 39.2 -0.2 .
1 208 ARG 7 19 35 12 34.3 -0.5 .
1 209 ASN 6 15 19 10 52.6 0.6 .
1 210 PRO 5 22 18 11 61.1 1.1 >sigma
1 211 VAL 5 23 52 13 25.0 -1.0 >sigma
1 212 ASP 4 11 14 7 50.0 0.4 .
1 213 LEU 7 26 60 19 31.7 -0.6 .
1 214 ILE 6 44 59 28 47.5 0.3 .
1 215 LYS 7 20 53 13 24.5 -1.0 >sigma
1 216 PRO 5 15 25 11 44.0 0.1 .
1 217 THR 4 12 26 9 34.6 -0.5 .
1 218 GLY 3 15 16 9 56.3 0.8 .
1 219 GLU 5 15 29 10 34.5 -0.5 .
1 220 ARG 7 23 28 13 46.4 0.2 .
1 221 PHE 7 24 35 14 40.0 -0.2 .
1 222 GLN 7 16 13 9 69.2 1.5 >sigma
1 223 VAL 5 25 50 14 28.0 -0.8 .
1 224 THR 4 24 28 12 42.9 0.0 .
1 225 ASN 6 23 34 16 47.1 0.3 .
1 226 VAL 5 41 34 21 61.8 1.1 >sigma
1 227 ASP 4 13 18 9 50.0 0.4 .
1 228 SER 4 23 23 15 65.2 1.3 >sigma
1 229 ASP 4 9 15 6 40.0 -0.2 .
1 230 VAL 5 13 51 11 21.6 -1.2 >sigma
1 231 VAL 5 29 50 20 40.0 -0.2 .
1 232 LYS 7 15 24 9 37.5 -0.3 .
1 233 GLY 3 9 9 6 66.7 1.4 >sigma
1 234 ASN 6 15 39 8 20.5 -1.3 >sigma
1 235 ILE 6 33 59 21 35.6 -0.4 .
1 236 LYS 7 13 64 9 14.1 -1.6 >sigma
1 237 LEU 7 31 60 17 28.3 -0.8 .
1 238 LEU 7 20 65 11 16.9 -1.5 >sigma
1 239 LEU 7 19 51 10 19.6 -1.3 >sigma
1 240 ASN 6 1 43 1 2.3 -2.3 >sigma
1 241 SER 4 4 22 3 13.6 -1.7 >sigma
1 242 ARG 7 3 35 2 5.7 -2.1 >sigma
1 243 ALA 3 0 21 0 0.0 -2.5 >sigma
1 244 SER 4 0 14 0 0.0 -2.5 >sigma
1 245 THR 4 1 23 1 4.3 -2.2 >sigma
1 246 ALA 3 5 24 2 8.3 -2.0 >sigma
1 247 ASP 4 5 15 5 33.3 -0.5 .
1 248 GLU 5 13 21 8 38.1 -0.3 .
1 249 ASN 6 11 19 7 36.8 -0.3 .
1 250 PHE 7 11 37 6 16.2 -1.5 >sigma
1 251 ILE 6 12 30 7 23.3 -1.1 >sigma
1 252 THR 4 10 24 5 20.8 -1.3 >sigma
1 253 THR 4 8 21 6 28.6 -0.8 .
1 254 MET 6 7 37 6 16.2 -1.5 >sigma
1 255 THR 4 5 20 4 20.0 -1.3 >sigma
1 256 LEU 7 3 24 3 12.5 -1.7 >sigma
1 257 LEU 7 3 11 2 18.2 -1.4 >sigma
1 258 GLY 3 4 13 4 30.8 -0.7 .
1 259 GLU 5 5 14 5 35.7 -0.4 .
1 260 SER 4 6 12 4 33.3 -0.5 .
1 261 VAL 5 4 14 2 14.3 -1.6 >sigma
1 262 VAL 5 3 17 3 17.6 -1.4 >sigma
1 263 ASN 6 2 7 2 28.6 -0.8 .
stop_
save_
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