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 |
|
|
567077 |
2m8c   |
19242 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m8c
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 30
_NOE_completeness_stats.Residue_count 241
_NOE_completeness_stats.Total_atom_count 3681
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1287
_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 9.4
_NOE_completeness_stats.Constraint_unexpanded_count 1150
_NOE_completeness_stats.Constraint_count 1150
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3617
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 74
_NOE_completeness_stats.Constraint_intraresidue_count 75
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 1001
_NOE_completeness_stats.Constraint_expected_count 3617
_NOE_completeness_stats.Constraint_matched_count 339
_NOE_completeness_stats.Constraint_unmatched_count 662
_NOE_completeness_stats.Constraint_exp_nonobs_count 3278
_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 283 1133 166 14.7 1.0 .
medium-range 255 890 49 5.5 -0.7 .
long-range 463 1594 124 7.8 -0.3 .
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 46 9 0 0 0 0 0 0 1 0 . 8 19.6 19.6
shell 2.00 2.50 492 50 0 0 0 0 4 0 17 0 . 29 10.2 11.0
shell 2.50 3.00 652 124 0 0 0 0 58 0 29 0 . 37 19.0 15.4
shell 3.00 3.50 857 67 0 0 0 0 3 0 9 0 . 55 7.8 12.2
shell 3.50 4.00 1570 89 0 0 0 0 3 0 23 0 . 63 5.7 9.4
shell 4.00 4.50 2507 175 0 0 0 0 23 0 72 0 . 80 7.0 8.4
shell 4.50 5.00 3116 147 0 0 0 0 0 0 48 1 . 98 4.7 7.2
shell 5.00 5.50 3648 119 0 0 0 0 0 0 28 3 . 88 3.3 6.1
shell 5.50 6.00 4331 83 0 0 0 0 0 0 0 14 . 69 1.9 5.0
shell 6.00 6.50 4892 77 0 0 0 0 0 0 0 0 . 77 1.6 4.3
shell 6.50 7.00 5499 21 0 0 0 0 0 0 0 0 . 21 0.4 3.5
shell 7.00 7.50 5854 24 0 0 0 0 0 0 0 0 . 24 0.4 2.9
shell 7.50 8.00 6422 8 0 0 0 0 0 0 0 0 . 8 0.1 2.5
shell 8.00 8.50 7091 5 0 0 0 0 0 0 0 0 . 5 0.1 2.1
shell 8.50 9.00 7544 3 0 0 0 0 0 0 0 0 . 3 0.0 1.8
sums . . 54521 1001 0 0 0 0 91 0 227 18 . 665 . .
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 4 ALA 3 0 6 0 0.0 -1.3 >sigma
1 5 ILE 6 10 28 3 10.7 0.1 .
1 6 PRO 5 0 24 0 0.0 -1.3 >sigma
1 7 GLN 7 2 11 1 9.1 -0.1 .
1 8 ASN 6 5 17 1 5.9 -0.5 .
1 9 ILE 6 24 44 7 15.9 0.8 .
1 10 ARG 7 1 34 1 2.9 -0.9 .
1 11 ILE 6 28 53 8 15.1 0.7 .
1 12 GLY 3 5 27 2 7.4 -0.3 .
1 13 THR 4 13 33 3 9.1 -0.1 .
1 14 ASP 4 2 21 0 0.0 -1.3 >sigma
1 15 PRO 5 0 41 0 0.0 -1.3 >sigma
1 16 THR 4 3 12 1 8.3 -0.2 .
1 17 TYR 6 4 30 2 6.7 -0.4 .
1 18 ALA 3 7 15 0 0.0 -1.3 >sigma
1 19 PRO 5 0 29 0 0.0 -1.3 >sigma
1 20 PHE 7 4 43 1 2.3 -1.0 >sigma
1 21 GLU 5 5 46 2 4.3 -0.7 .
1 22 SER 4 7 25 1 4.0 -0.8 .
1 23 LYS 7 5 33 0 0.0 -1.3 >sigma
1 24 ASN 6 8 29 2 6.9 -0.4 .
1 25 SER 4 0 6 0 0.0 -1.3 >sigma
1 26 GLN 7 3 19 2 10.5 0.1 .
1 27 GLY 3 3 8 2 25.0 2.0 >sigma
1 28 GLU 5 4 24 2 8.3 -0.2 .
1 29 LEU 7 17 33 3 9.1 -0.1 .
1 30 VAL 5 19 27 4 14.8 0.7 .
1 31 GLY 3 5 24 2 8.3 -0.2 .
1 32 PHE 7 3 35 1 2.9 -0.9 .
1 33 ASP 4 3 31 2 6.5 -0.4 .
1 34 ILE 6 14 60 9 15.0 0.7 .
1 35 ASP 4 6 16 2 12.5 0.4 .
1 36 LEU 7 15 46 3 6.5 -0.4 .
1 37 ALA 3 11 28 5 17.9 1.1 >sigma
1 38 LYS 7 5 22 3 13.6 0.5 .
1 39 GLU 5 4 23 2 8.7 -0.1 .
1 40 LEU 7 27 57 7 12.3 0.3 .
1 41 CYS 4 5 18 1 5.6 -0.6 .
1 42 LYS 7 4 23 2 8.7 -0.1 .
1 43 ARG 7 4 41 3 7.3 -0.3 .
1 44 ILE 6 21 56 7 12.5 0.4 .
1 45 ASN 6 3 14 2 14.3 0.6 .
1 46 THR 4 17 27 6 22.2 1.7 >sigma
1 47 GLN 7 3 17 2 11.8 0.3 .
1 48 CYS 4 2 20 0 0.0 -1.3 >sigma
1 49 THR 4 8 20 3 15.0 0.7 .
1 50 PHE 7 5 43 2 4.7 -0.7 .
1 51 VAL 5 12 28 4 14.3 0.6 .
1 52 GLU 5 4 18 1 5.6 -0.6 .
1 53 ASN 6 5 34 0 0.0 -1.3 >sigma
1 54 PRO 5 0 20 0 0.0 -1.3 >sigma
1 55 LEU 7 18 37 6 16.2 0.9 .
1 56 ASP 4 5 14 2 14.3 0.6 .
1 57 ALA 3 10 28 4 14.3 0.6 .
1 58 LEU 7 28 67 10 14.9 0.7 .
1 59 ILE 6 20 32 4 12.5 0.4 .
1 60 PRO 5 0 31 0 0.0 -1.3 >sigma
1 61 SER 4 6 34 1 2.9 -0.9 .
1 62 LEU 7 28 64 8 12.5 0.4 .
1 63 LYS 7 5 31 3 9.7 -0.0 .
1 64 ALA 3 12 18 3 16.7 0.9 .
1 65 LYS 7 4 19 3 15.8 0.8 .
1 66 LYS 7 4 31 3 9.7 -0.0 .
1 67 ILE 6 27 68 6 8.8 -0.1 .
1 68 ASP 4 4 24 2 8.3 -0.2 .
1 69 ALA 3 20 29 9 31.0 2.8 >sigma
1 70 ILE 6 30 60 13 21.7 1.6 >sigma
1 71 MET 6 6 46 3 6.5 -0.4 .
1 72 SER 4 1 23 0 0.0 -1.3 >sigma
1 73 SER 4 0 15 0 0.0 -1.3 >sigma
1 74 LEU 7 18 35 4 11.4 0.2 .
1 75 SER 4 5 22 1 4.5 -0.7 .
1 76 ILE 6 19 60 6 10.0 0.0 .
1 77 THR 4 16 34 4 11.8 0.3 .
1 78 GLU 5 3 18 1 5.6 -0.6 .
1 79 LYS 7 4 21 2 9.5 -0.0 .
1 80 ARG 7 4 46 3 6.5 -0.4 .
1 81 GLN 7 6 36 3 8.3 -0.2 .
1 82 GLN 7 3 19 2 10.5 0.1 .
1 83 GLU 5 4 20 2 10.0 0.0 .
1 84 ILE 6 24 51 10 19.6 1.3 >sigma
1 85 ALA 3 12 33 4 12.1 0.3 .
1 86 PHE 7 4 52 1 1.9 -1.1 >sigma
1 87 THR 4 16 32 4 12.5 0.4 .
1 88 ASP 4 4 27 2 7.4 -0.3 .
1 89 LYS 7 2 33 1 3.0 -0.9 .
1 90 LEU 7 2 51 1 2.0 -1.1 >sigma
1 91 TYR 6 5 48 2 4.2 -0.8 .
1 92 ALA 3 17 25 5 20.0 1.4 >sigma
1 93 ALA 3 15 23 5 21.7 1.6 >sigma
1 94 ASP 4 5 16 4 25.0 2.0 >sigma
1 95 SER 4 2 23 1 4.3 -0.7 .
1 96 ARG 7 7 57 1 1.8 -1.1 >sigma
1 97 LEU 7 4 56 0 0.0 -1.3 >sigma
1 98 VAL 5 36 41 6 14.6 0.6 .
1 99 VAL 5 25 42 5 11.9 0.3 .
1 100 ALA 3 14 25 4 16.0 0.8 .
1 101 LYS 7 3 24 2 8.3 -0.2 .
1 102 ASN 6 0 15 0 0.0 -1.3 >sigma
1 103 SER 4 4 12 2 16.7 0.9 .
1 104 ASP 4 1 6 0 0.0 -1.3 >sigma
1 105 ILE 6 21 43 8 18.6 1.2 >sigma
1 106 GLN 7 4 12 1 8.3 -0.2 .
1 107 PRO 5 0 14 0 0.0 -1.3 >sigma
1 108 THR 4 9 20 1 5.0 -0.6 .
1 109 VAL 5 15 46 4 8.7 -0.1 .
1 110 GLU 5 5 33 5 15.2 0.7 .
1 111 SER 4 5 19 3 15.8 0.8 .
1 112 LEU 7 20 57 9 15.8 0.8 .
1 113 LYS 7 6 38 2 5.3 -0.6 .
1 114 GLY 3 4 9 0 0.0 -1.3 >sigma
1 115 LYS 7 5 38 0 0.0 -1.3 >sigma
1 116 ARG 7 8 28 1 3.6 -0.8 .
1 117 VAL 5 30 50 8 16.0 0.8 .
1 118 GLY 3 10 27 3 11.1 0.2 .
1 119 VAL 5 23 44 3 6.8 -0.4 .
1 120 LEU 7 20 37 7 18.9 1.2 >sigma
1 121 GLN 7 4 29 2 6.9 -0.4 .
1 122 GLY 3 3 10 1 10.0 0.0 .
1 123 THR 4 14 22 4 18.2 1.1 >sigma
1 124 THR 4 12 28 4 14.3 0.6 .
1 125 GLN 7 4 44 2 4.5 -0.7 .
1 126 GLU 5 5 32 2 6.3 -0.5 .
1 127 THR 4 11 19 3 15.8 0.8 .
1 128 PHE 7 3 38 2 5.3 -0.6 .
1 129 GLY 3 3 27 0 0.0 -1.3 >sigma
1 130 ASN 6 4 18 2 11.1 0.2 .
1 131 GLU 5 4 20 2 10.0 0.0 .
1 132 HIS 6 3 36 2 5.6 -0.6 .
1 133 TRP 10 4 62 3 4.8 -0.7 .
1 134 ALA 3 15 23 3 13.0 0.4 .
1 135 PRO 5 0 25 0 0.0 -1.3 >sigma
1 136 LYS 7 2 51 2 3.9 -0.8 .
1 137 GLY 3 5 8 2 25.0 2.0 >sigma
1 138 ILE 6 29 60 7 11.7 0.2 .
1 139 GLU 5 7 20 1 5.0 -0.6 .
1 140 ILE 6 20 35 6 17.1 1.0 .
1 141 VAL 5 14 25 3 12.0 0.3 .
1 142 SER 4 4 13 2 15.4 0.7 .
1 143 TYR 6 4 45 2 4.4 -0.7 .
1 144 GLN 7 1 20 1 5.0 -0.6 .
1 145 GLY 3 7 16 2 12.5 0.4 .
1 146 GLN 7 3 31 1 3.2 -0.9 .
1 147 ASP 4 5 13 2 15.4 0.7 .
1 148 ASN 6 3 25 2 8.0 -0.2 .
1 149 ILE 6 26 48 10 20.8 1.5 >sigma
1 150 TYR 6 6 38 3 7.9 -0.3 .
1 151 SER 4 6 13 3 23.1 1.8 >sigma
1 152 ASP 4 5 29 2 6.9 -0.4 .
1 153 LEU 7 15 57 7 12.3 0.3 .
1 154 THR 4 10 23 5 21.7 1.6 >sigma
1 155 ALA 3 14 19 7 36.8 3.6 >sigma
1 156 GLY 3 7 13 5 38.5 3.8 >sigma
1 157 ARG 7 5 28 4 14.3 0.6 .
1 158 ILE 6 30 58 9 15.5 0.8 .
1 159 ASP 4 4 27 2 7.4 -0.3 .
1 160 ALA 3 25 34 11 32.4 3.0 >sigma
1 161 ALA 3 15 29 7 24.1 1.9 >sigma
1 162 PHE 7 6 51 1 2.0 -1.1 >sigma
1 163 GLN 7 9 31 2 6.5 -0.4 .
1 164 ASP 4 5 23 1 4.3 -0.7 .
1 165 GLU 5 3 30 0 0.0 -1.3 >sigma
1 166 VAL 5 20 40 7 17.5 1.0 >sigma
1 167 ALA 3 10 24 6 25.0 2.0 >sigma
1 168 ALA 3 17 29 4 13.8 0.5 .
1 169 SER 4 6 31 4 12.9 0.4 .
1 170 GLU 5 7 33 3 9.1 -0.1 .
1 171 GLY 3 6 20 2 10.0 0.0 .
1 172 PHE 7 8 59 2 3.4 -0.9 .
1 173 LEU 7 20 41 3 7.3 -0.3 .
1 174 LYS 7 6 39 2 5.1 -0.6 .
1 175 GLN 7 6 29 1 3.4 -0.9 .
1 176 PRO 5 0 19 0 0.0 -1.3 >sigma
1 177 VAL 5 17 33 5 15.2 0.7 .
1 178 GLY 3 6 26 4 15.4 0.7 .
1 179 LYS 7 5 21 2 9.5 -0.0 .
1 180 ASP 4 5 16 2 12.5 0.4 .
1 181 TYR 6 8 37 1 2.7 -1.0 .
1 182 LYS 7 5 40 2 5.0 -0.6 .
1 183 PHE 7 3 39 1 2.6 -1.0 .
1 184 GLY 3 4 15 1 6.7 -0.4 .
1 185 GLY 3 2 13 1 7.7 -0.3 .
1 186 PRO 5 0 11 0 0.0 -1.3 >sigma
1 187 SER 4 1 28 1 3.6 -0.8 .
1 188 VAL 5 8 28 3 10.7 0.1 .
1 189 LYS 7 3 56 2 3.6 -0.8 .
1 190 ASP 4 3 22 0 0.0 -1.3 >sigma
1 191 GLU 5 2 13 1 7.7 -0.3 .
1 192 LYS 7 5 14 2 14.3 0.6 .
1 193 LEU 7 15 45 5 11.1 0.2 .
1 194 PHE 7 4 37 2 5.4 -0.6 .
1 195 GLY 3 8 19 3 15.8 0.8 .
1 196 VAL 5 17 27 6 22.2 1.7 >sigma
1 197 GLY 3 11 22 5 22.7 1.7 >sigma
1 198 THR 4 11 35 5 14.3 0.6 .
1 199 GLY 3 4 25 1 4.0 -0.8 .
1 200 MET 6 4 50 1 2.0 -1.0 >sigma
1 201 GLY 3 5 22 1 4.5 -0.7 .
1 202 LEU 7 29 59 6 10.2 0.0 .
1 203 ARG 7 3 50 1 2.0 -1.0 >sigma
1 204 LYS 7 5 30 3 10.0 0.0 .
1 205 GLU 5 4 15 2 13.3 0.5 .
1 206 ASP 4 6 28 2 7.1 -0.4 .
1 207 ASN 6 4 12 2 16.7 0.9 .
1 208 GLU 5 3 14 2 14.3 0.6 .
1 209 LEU 7 26 54 8 14.8 0.7 .
1 210 ARG 7 5 46 2 4.3 -0.7 .
1 211 GLU 5 4 20 2 10.0 0.0 .
1 212 ALA 3 19 29 5 17.2 1.0 .
1 213 LEU 7 4 58 2 3.4 -0.9 .
1 214 ASN 6 5 26 1 3.8 -0.8 .
1 215 LYS 7 4 23 2 8.7 -0.1 .
1 216 ALA 3 14 33 4 12.1 0.3 .
1 217 PHE 7 8 40 4 10.0 0.0 .
1 218 ALA 3 9 20 2 10.0 0.0 .
1 219 GLU 5 3 24 2 8.3 -0.2 .
1 220 MET 6 8 46 2 4.3 -0.7 .
1 221 ARG 7 4 36 1 2.8 -0.9 .
1 222 ALA 3 8 15 3 20.0 1.4 >sigma
1 223 ASP 4 5 10 4 40.0 4.0 >sigma
1 224 GLY 3 7 17 3 17.6 1.1 >sigma
1 225 THR 4 12 30 4 13.3 0.5 .
1 226 TYR 6 3 51 1 2.0 -1.1 >sigma
1 227 GLU 5 4 29 2 6.9 -0.4 .
1 228 LYS 7 8 37 2 5.4 -0.6 .
1 229 LEU 7 12 47 4 8.5 -0.2 .
1 230 ALA 3 19 25 5 20.0 1.4 >sigma
1 231 LYS 7 4 20 3 15.0 0.7 .
1 232 LYS 7 3 36 1 2.8 -0.9 .
1 233 TYR 6 3 30 1 3.3 -0.9 .
1 234 PHE 7 3 44 1 2.3 -1.0 >sigma
1 235 ASP 4 1 10 0 0.0 -1.3 >sigma
1 236 PHE 7 3 40 0 0.0 -1.3 >sigma
1 237 ASP 4 1 12 0 0.0 -1.3 >sigma
1 238 VAL 5 19 42 6 14.3 0.6 .
1 239 TYR 6 5 20 4 20.0 1.4 >sigma
1 240 GLY 3 4 10 2 20.0 1.4 >sigma
1 241 GLY 3 3 14 2 14.3 0.6 .
stop_
save_
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