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 |
|
|
655980 |
6u1l   |
30375 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6u1l
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 258
_NOE_completeness_stats.Total_atom_count 3995
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1376
_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 33.1
_NOE_completeness_stats.Constraint_unexpanded_count 2604
_NOE_completeness_stats.Constraint_count 2605
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3383
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 1
_NOE_completeness_stats.Constraint_intraresidue_count 509
_NOE_completeness_stats.Constraint_surplus_count 24
_NOE_completeness_stats.Constraint_observed_count 2071
_NOE_completeness_stats.Constraint_expected_count 3363
_NOE_completeness_stats.Constraint_matched_count 1113
_NOE_completeness_stats.Constraint_unmatched_count 958
_NOE_completeness_stats.Constraint_exp_nonobs_count 2250
_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 819 1235 507 41.1 1.0 >sigma
medium-range 531 722 204 28.3 -0.5 .
long-range 721 1406 402 28.6 -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 43 16 0 0 2 5 6 2 1 0 . 0 37.2 37.2
shell 2.00 2.50 381 186 2 12 55 60 34 11 9 2 . 1 48.8 47.6
shell 2.50 3.00 590 281 0 6 65 101 47 40 12 6 . 4 47.6 47.6
shell 3.00 3.50 885 289 0 1 40 70 69 54 32 20 . 3 32.7 40.7
shell 3.50 4.00 1464 341 0 0 4 78 113 73 44 29 . 0 23.3 33.1
shell 4.00 4.50 2251 424 0 0 0 15 126 127 88 66 . 2 18.8 27.4
shell 4.50 5.00 3274 311 0 0 0 0 20 99 94 93 . 5 9.5 20.8
shell 5.00 5.50 3745 164 0 0 0 0 0 13 50 93 . 8 4.4 15.9
shell 5.50 6.00 4425 49 0 0 0 0 0 1 3 37 . 8 1.1 12.1
shell 6.00 6.50 4893 7 0 0 0 0 0 0 0 0 . 7 0.1 9.4
shell 6.50 7.00 5375 3 0 0 0 0 0 0 0 0 . 3 0.1 7.6
shell 7.00 7.50 5725 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
shell 7.50 8.00 6361 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3
shell 8.00 8.50 6880 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5
shell 8.50 9.00 7248 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9
sums . . 53540 2071 2 19 166 329 415 420 333 346 . 41 . .
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 4 4 2 50.0 0.9 .
1 2 ASP 4 6 9 5 55.6 1.3 >sigma
1 3 ASP 4 13 14 7 50.0 0.9 .
1 4 ASP 4 7 15 5 33.3 -0.1 .
1 5 HIS 6 16 15 8 53.3 1.1 >sigma
1 6 GLU 5 15 19 9 47.4 0.8 .
1 7 GLN 7 17 26 6 23.1 -0.7 .
1 8 LEU 7 42 54 20 37.0 0.2 .
1 9 VAL 5 25 31 16 51.6 1.0 >sigma
1 10 GLU 5 21 21 11 52.4 1.1 >sigma
1 11 GLU 5 21 40 13 32.5 -0.1 .
1 12 LEU 7 28 54 13 24.1 -0.6 .
1 13 GLU 5 16 20 6 30.0 -0.3 .
1 14 ALA 3 20 24 12 50.0 0.9 .
1 15 VAL 5 24 54 14 25.9 -0.5 .
1 16 GLU 5 20 24 9 37.5 0.2 .
1 17 ALA 3 14 16 9 56.3 1.3 >sigma
1 18 ILE 6 40 32 20 62.5 1.7 >sigma
1 19 TYR 6 36 44 21 47.7 0.8 .
1 20 PRO 5 10 13 6 46.2 0.7 .
1 21 ASP 4 7 9 5 55.6 1.3 >sigma
1 22 LEU 7 20 49 13 26.5 -0.5 .
1 23 LEU 7 27 51 10 19.6 -0.9 .
1 24 SER 4 20 16 8 50.0 0.9 .
1 25 LYS 7 10 29 8 27.6 -0.4 .
1 26 LYS 7 22 40 10 25.0 -0.6 .
1 27 GLN 7 20 38 10 26.3 -0.5 .
1 28 GLU 5 5 11 4 36.4 0.1 .
1 29 ASP 4 10 12 6 50.0 0.9 .
1 30 GLY 3 7 16 4 25.0 -0.6 .
1 31 SER 4 15 19 8 42.1 0.5 .
1 32 ILE 6 33 51 17 33.3 -0.1 .
1 33 ILE 6 32 68 19 27.9 -0.4 .
1 34 VAL 5 23 49 17 34.7 0.0 .
1 35 VAL 5 38 50 19 38.0 0.2 .
1 36 LYS 7 17 49 7 14.3 -1.2 >sigma
1 37 VAL 5 27 43 11 25.6 -0.5 .
1 38 PRO 5 0 18 0 0.0 -2.0 >sigma
1 39 GLN 7 5 14 4 28.6 -0.3 .
1 40 HIS 6 8 12 4 33.3 -0.1 .
1 41 GLU 5 17 22 11 50.0 0.9 .
1 42 TYR 6 19 22 9 40.9 0.4 .
1 43 MET 6 26 54 13 24.1 -0.6 .
1 44 THR 4 22 30 9 30.0 -0.3 .
1 45 LEU 7 34 62 18 29.0 -0.3 .
1 46 GLN 7 21 39 14 35.9 0.1 .
1 47 ILE 6 38 68 21 30.9 -0.2 .
1 48 SER 4 33 32 22 68.8 2.1 >sigma
1 49 PHE 7 22 56 10 17.9 -1.0 .
1 50 PRO 5 12 32 9 28.1 -0.4 .
1 51 THR 4 17 13 9 69.2 2.1 >sigma
1 52 HIS 6 21 28 12 42.9 0.5 .
1 53 TYR 6 18 32 7 21.9 -0.7 .
1 54 PRO 5 6 44 3 6.8 -1.6 >sigma
1 55 SER 4 4 11 3 27.3 -0.4 .
1 56 GLU 5 7 16 3 18.8 -0.9 .
1 57 GLU 5 15 23 6 26.1 -0.5 .
1 58 ALA 3 14 27 8 29.6 -0.3 .
1 59 PRO 5 0 39 0 0.0 -2.0 >sigma
1 60 ASN 6 24 30 13 43.3 0.5 .
1 61 VAL 5 35 50 22 44.0 0.6 .
1 62 ILE 6 24 32 14 43.8 0.6 .
1 63 GLU 5 17 28 10 35.7 0.1 .
1 64 VAL 5 34 53 18 34.0 -0.0 .
1 65 GLY 3 17 18 10 55.6 1.3 >sigma
1 66 VAL 5 29 35 17 48.6 0.8 .
1 67 CYS 4 15 15 9 60.0 1.5 >sigma
1 68 THR 4 5 8 2 25.0 -0.6 .
1 69 SER 4 2 8 1 12.5 -1.3 >sigma
1 70 LEU 7 0 9 0 0.0 -2.0 >sigma
1 71 ALA 3 2 9 1 11.1 -1.4 >sigma
1 72 LYS 7 6 16 6 37.5 0.2 .
1 73 ARG 7 9 12 6 50.0 0.9 .
1 74 ASP 4 9 11 8 72.7 2.3 >sigma
1 75 LEU 7 14 17 10 58.8 1.5 >sigma
1 76 TYR 6 20 31 11 35.5 0.1 .
1 77 ASP 4 16 23 8 34.8 0.0 .
1 78 THR 4 20 24 13 54.2 1.2 >sigma
1 79 LYS 7 12 22 7 31.8 -0.1 .
1 80 TYR 6 22 38 14 36.8 0.2 .
1 81 LEU 7 21 60 12 20.0 -0.9 .
1 82 GLN 7 25 31 13 41.9 0.5 .
1 83 HIS 6 20 19 12 63.2 1.7 >sigma
1 84 LEU 7 21 45 12 26.7 -0.5 .
1 85 PHE 7 34 64 19 29.7 -0.3 .
1 86 GLN 7 23 26 10 38.5 0.2 .
1 87 GLU 5 10 20 5 25.0 -0.6 .
1 88 VAL 5 19 37 6 16.2 -1.1 >sigma
1 89 MET 6 22 42 15 35.7 0.1 .
1 90 ASP 4 14 16 6 37.5 0.2 .
1 91 SER 4 8 16 5 31.3 -0.2 .
1 92 VAL 5 25 40 15 37.5 0.2 .
1 93 PHE 7 11 21 7 33.3 -0.1 .
1 94 HIS 6 12 11 5 45.5 0.7 .
1 95 ARG 7 13 17 6 35.3 0.1 .
1 96 GLY 3 9 8 4 50.0 0.9 .
1 97 SER 4 10 16 6 37.5 0.2 .
1 98 VAL 5 31 45 15 33.3 -0.1 .
1 99 CYS 4 20 27 10 37.0 0.2 .
1 100 LEU 7 33 51 20 39.2 0.3 .
1 101 PHE 7 27 45 15 33.3 -0.1 .
1 102 ASP 4 10 18 7 38.9 0.3 .
1 103 PHE 7 28 43 13 30.2 -0.2 .
1 104 LEU 7 29 27 16 59.3 1.5 >sigma
1 105 THR 4 12 19 8 42.1 0.5 .
1 106 GLU 5 14 28 6 21.4 -0.8 .
1 107 LEU 7 46 52 25 48.1 0.8 .
1 108 ASP 4 11 13 6 46.2 0.7 .
1 109 GLY 3 6 8 4 50.0 0.9 .
1 110 VAL 5 13 26 8 30.8 -0.2 .
1 111 LEU 7 11 32 5 15.6 -1.1 >sigma
1 112 TYR 6 1 10 1 10.0 -1.4 >sigma
1 113 VAL 5 0 10 0 0.0 -2.0 >sigma
1 114 GLU 5 0 10 0 0.0 -2.0 >sigma
1 115 PRO 5 0 10 0 0.0 -2.0 >sigma
1 116 GLU 5 3 11 2 18.2 -1.0 .
1 117 GLU 5 4 6 2 33.3 -0.1 .
1 118 GLU 5 3 9 2 22.2 -0.7 .
1 119 THR 4 6 8 5 62.5 1.7 >sigma
1 120 GLU 5 5 9 4 44.4 0.6 .
1 121 PRO 5 7 10 5 50.0 0.9 .
1 122 VAL 5 6 8 4 50.0 0.9 .
1 123 GLN 7 0 9 0 0.0 -2.0 >sigma
1 124 GLN 7 0 9 0 0.0 -2.0 >sigma
1 125 SER 4 4 7 1 14.3 -1.2 >sigma
1 126 ASP 4 10 9 4 44.4 0.6 .
1 127 ILE 6 31 45 11 24.4 -0.6 .
1 128 PRO 5 14 39 9 23.1 -0.7 .
1 129 THR 4 12 10 5 50.0 0.9 .
1 130 ASP 4 11 8 6 75.0 2.4 >sigma
1 131 PRO 5 11 9 7 77.8 2.6 >sigma
1 132 PHE 7 19 38 9 23.7 -0.6 .
1 133 GLU 5 12 11 7 63.6 1.7 >sigma
1 134 GLY 3 12 9 7 77.8 2.6 >sigma
1 135 TRP 10 26 69 10 14.5 -1.2 >sigma
1 136 THR 4 26 25 12 48.0 0.8 .
1 137 ALA 3 21 30 10 33.3 -0.1 .
1 138 SER 4 13 18 3 16.7 -1.1 >sigma
1 139 ASP 4 6 20 2 10.0 -1.4 >sigma
1 140 PRO 5 19 53 8 15.1 -1.1 >sigma
1 141 ILE 6 40 41 20 48.8 0.9 .
1 142 THR 4 28 37 13 35.1 0.0 .
1 143 ASP 4 15 17 5 29.4 -0.3 .
1 144 ARG 7 10 8 2 25.0 -0.6 .
1 145 GLY 3 8 8 2 25.0 -0.6 .
1 146 SER 4 14 14 2 14.3 -1.2 >sigma
1 147 THR 4 18 34 10 29.4 -0.3 .
1 148 PHE 7 23 27 11 40.7 0.4 .
1 149 MET 6 13 51 8 15.7 -1.1 >sigma
1 150 ALA 3 17 26 9 34.6 0.0 .
1 151 PHE 7 33 62 21 33.9 -0.0 .
1 152 ALA 3 31 32 18 56.3 1.3 >sigma
1 153 ALA 3 25 33 16 48.5 0.8 .
1 154 HIS 6 16 19 7 36.8 0.2 .
1 155 VAL 5 39 46 22 47.8 0.8 .
1 156 THR 4 8 15 5 33.3 -0.1 .
1 157 SER 4 15 15 7 46.7 0.7 .
1 158 GLU 5 23 32 16 50.0 0.9 .
1 159 GLU 5 20 16 10 62.5 1.7 >sigma
1 160 GLN 7 16 29 8 27.6 -0.4 .
1 161 ALA 3 17 35 10 28.6 -0.3 .
1 162 PHE 7 28 24 14 58.3 1.4 >sigma
1 163 ALA 3 21 16 10 62.5 1.7 >sigma
1 164 MET 6 21 43 13 30.2 -0.2 .
1 165 LEU 7 25 55 13 23.6 -0.6 .
1 166 ASP 4 14 18 11 61.1 1.6 >sigma
1 167 LEU 7 17 27 11 40.7 0.4 .
1 168 LEU 7 43 56 24 42.9 0.5 .
1 169 LYS 7 12 36 8 22.2 -0.7 .
1 170 THR 4 11 15 6 40.0 0.3 .
1 171 ASP 4 14 16 7 43.8 0.6 .
1 172 SER 4 4 11 1 9.1 -1.5 >sigma
1 173 LYS 7 10 24 7 29.2 -0.3 .
1 174 MET 6 19 41 11 26.8 -0.4 .
1 175 ARG 7 11 21 5 23.8 -0.6 .
1 176 LYS 7 15 19 6 31.6 -0.2 .
1 177 ALA 3 21 24 13 54.2 1.2 >sigma
1 178 ASN 6 7 7 3 42.9 0.5 .
1 179 HIS 6 10 13 5 38.5 0.2 .
1 180 VAL 5 17 38 7 18.4 -0.9 .
1 181 MET 6 22 41 12 29.3 -0.3 .
1 182 SER 4 17 20 12 60.0 1.5 >sigma
1 183 ALA 3 14 27 11 40.7 0.4 .
1 184 TRP 10 9 20 7 35.0 0.0 .
1 185 ARG 7 11 33 4 12.1 -1.3 >sigma
1 186 ILE 6 42 44 17 38.6 0.3 .
1 187 LYS 7 24 35 14 40.0 0.3 .
1 188 GLN 7 25 31 13 41.9 0.5 .
1 189 ASP 4 8 7 2 28.6 -0.3 .
1 190 GLY 3 6 8 2 25.0 -0.6 .
1 191 SER 4 19 18 12 66.7 1.9 >sigma
1 192 ALA 3 12 15 8 53.3 1.1 >sigma
1 193 ALA 3 13 18 10 55.6 1.3 >sigma
1 194 THR 4 17 24 6 25.0 -0.6 .
1 195 TYR 6 12 24 9 37.5 0.2 .
1 196 GLN 7 4 10 1 10.0 -1.4 >sigma
1 197 ASP 4 1 7 1 14.3 -1.2 >sigma
1 198 SER 4 3 7 2 28.6 -0.3 .
1 199 ASP 4 7 7 4 57.1 1.4 >sigma
1 200 ASP 4 10 14 6 42.9 0.5 .
1 201 ASP 4 5 12 3 25.0 -0.6 .
1 202 GLY 3 3 9 1 11.1 -1.4 >sigma
1 203 GLU 5 10 17 2 11.8 -1.3 >sigma
1 204 THR 4 12 14 5 35.7 0.1 .
1 205 ALA 3 14 12 7 58.3 1.4 >sigma
1 206 ALA 3 11 25 5 20.0 -0.9 .
1 207 GLY 3 9 14 6 42.9 0.5 .
1 208 SER 4 12 13 7 53.8 1.2 >sigma
1 209 ARG 7 7 17 4 23.5 -0.6 .
1 210 MET 6 17 40 12 30.0 -0.3 .
1 211 LEU 7 28 38 17 44.7 0.6 .
1 212 HIS 6 14 18 7 38.9 0.3 .
1 213 LEU 7 18 30 11 36.7 0.1 .
1 214 ILE 6 25 54 13 24.1 -0.6 .
1 215 THR 4 14 21 6 28.6 -0.3 .
1 216 ILE 6 22 26 14 53.8 1.2 >sigma
1 217 MET 6 18 33 10 30.3 -0.2 .
1 218 ASP 4 9 10 5 50.0 0.9 .
1 219 VAL 5 25 42 16 38.1 0.2 .
1 220 TRP 10 19 40 11 27.5 -0.4 .
1 221 ASN 6 20 20 9 45.0 0.6 .
1 222 VAL 5 30 44 16 36.4 0.1 .
1 223 ILE 6 27 59 12 20.3 -0.8 .
1 224 VAL 5 28 43 18 41.9 0.4 .
1 225 VAL 5 34 54 24 44.4 0.6 .
1 226 VAL 5 21 39 15 38.5 0.2 .
1 227 ALA 3 17 29 12 41.4 0.4 .
1 228 ARG 7 10 16 5 31.3 -0.2 .
1 229 TRP 10 15 31 6 19.4 -0.9 .
1 230 PHE 7 0 9 0 0.0 -2.0 >sigma
1 231 GLY 3 0 7 0 0.0 -2.0 >sigma
1 232 GLY 3 0 7 0 0.0 -2.0 >sigma
1 233 ALA 3 0 9 0 0.0 -2.0 >sigma
1 234 HIS 6 12 19 4 21.1 -0.8 .
1 235 ILE 6 21 35 4 11.4 -1.4 >sigma
1 236 GLY 3 0 20 0 0.0 -2.0 >sigma
1 237 PRO 5 0 11 0 0.0 -2.0 >sigma
1 238 ASP 4 3 9 1 11.1 -1.4 >sigma
1 239 ARG 7 10 32 2 6.3 -1.7 >sigma
1 240 PHE 7 18 34 5 14.7 -1.2 >sigma
1 241 LYS 7 15 15 6 40.0 0.3 .
1 242 HIS 6 11 13 6 46.2 0.7 .
1 243 ILE 6 16 46 5 10.9 -1.4 >sigma
1 244 ASN 6 20 24 14 58.3 1.4 >sigma
1 245 SER 4 12 15 6 40.0 0.3 .
1 246 THR 4 6 22 4 18.2 -1.0 .
1 247 ALA 3 11 35 5 14.3 -1.2 >sigma
1 248 ARG 7 9 19 4 21.1 -0.8 .
1 249 GLU 5 10 17 7 41.2 0.4 .
1 250 ALA 3 17 27 7 25.9 -0.5 .
1 251 VAL 5 39 36 20 55.6 1.3 >sigma
1 252 VAL 5 19 35 12 34.3 -0.0 .
1 253 ARG 7 9 21 4 19.0 -0.9 .
1 254 ALA 3 20 27 13 48.1 0.8 .
1 255 GLY 3 4 12 2 16.7 -1.1 >sigma
1 256 PHE 7 34 63 21 33.3 -0.1 .
1 257 ASP 4 13 19 8 42.1 0.5 .
1 258 SER 4 5 3 2 66.7 1.9 >sigma
stop_
save_
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