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 |
|
|
432703 |
2jss   |
15393 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2jss
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 254
_NOE_completeness_stats.Total_atom_count 3977
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1368
_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 30.5
_NOE_completeness_stats.Constraint_unexpanded_count 4096
_NOE_completeness_stats.Constraint_count 4096
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3470
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 251
_NOE_completeness_stats.Constraint_intraresidue_count 961
_NOE_completeness_stats.Constraint_surplus_count 20
_NOE_completeness_stats.Constraint_observed_count 2864
_NOE_completeness_stats.Constraint_expected_count 3459
_NOE_completeness_stats.Constraint_matched_count 1054
_NOE_completeness_stats.Constraint_unmatched_count 1810
_NOE_completeness_stats.Constraint_exp_nonobs_count 2405
_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 1170 1218 572 47.0 1.2 >sigma
medium-range 1072 1052 293 27.9 0.2 .
long-range 548 1027 182 17.7 -0.3 .
intermolecular 74 162 7 4.3 -1.0 >sigma
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 11 1 0 0 0 0 0 0 0 1 . 0 9.1 9.1
shell 2.00 2.50 302 111 0 0 1 43 11 5 11 6 . 34 36.8 35.8
shell 2.50 3.00 613 268 0 0 10 82 50 12 27 8 . 79 43.7 41.0
shell 3.00 3.50 972 287 0 2 9 51 36 16 41 14 . 118 29.5 35.1
shell 3.50 4.00 1561 387 0 1 0 31 53 33 64 19 . 186 24.8 30.5
shell 4.00 4.50 2402 450 0 0 0 0 63 36 74 22 . 255 18.7 25.7
shell 4.50 5.00 3529 499 0 0 0 0 5 20 96 33 . 345 14.1 21.3
shell 5.00 5.50 4181 365 0 0 0 0 0 2 57 34 . 272 8.7 17.4
shell 5.50 6.00 5010 237 0 0 0 0 0 0 3 18 . 216 4.7 14.0
shell 6.00 6.50 5581 150 0 0 0 0 0 0 0 1 . 149 2.7 11.4
shell 6.50 7.00 5966 75 0 0 0 0 0 0 0 0 . 75 1.3 9.4
shell 7.00 7.50 6729 25 0 0 0 0 0 0 0 0 . 25 0.4 7.7
shell 7.50 8.00 7530 8 0 0 0 0 0 0 0 0 . 8 0.1 6.5
shell 8.00 8.50 7963 1 0 0 0 0 0 0 0 0 . 1 0.0 5.5
shell 8.50 9.00 8617 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7
sums . . 60968 2864 0 3 20 207 218 124 373 156 . 1,763 . .
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 ARG 7 0 4 0 0.0 -2.4 >sigma
1 2 LYS 7 10 11 4 36.4 0.2 .
1 3 GLU 5 14 17 5 29.4 -0.3 .
1 4 THR 4 10 19 1 5.3 -2.0 >sigma
1 5 TYR 6 22 45 4 8.9 -1.8 >sigma
1 6 SER 4 23 19 11 57.9 1.8 >sigma
1 7 SER 4 9 12 5 41.7 0.6 .
1 8 TYR 6 21 25 6 24.0 -0.7 .
1 9 ILE 6 27 53 8 15.1 -1.3 >sigma
1 10 TYR 6 23 36 14 38.9 0.4 .
1 11 LYS 7 30 25 9 36.0 0.2 .
1 12 VAL 5 44 43 12 27.9 -0.4 .
1 13 LEU 7 51 63 21 33.3 0.0 .
1 14 LYS 7 39 30 9 30.0 -0.2 .
1 15 GLN 7 27 21 11 52.4 1.4 >sigma
1 16 THR 4 24 27 8 29.6 -0.3 .
1 17 HIS 6 28 21 8 38.1 0.4 .
1 18 PRO 5 18 13 6 46.2 0.9 .
1 19 ASP 4 19 26 8 30.8 -0.2 .
1 20 THR 4 32 34 12 35.3 0.2 .
1 21 GLY 3 28 15 9 60.0 2.0 >sigma
1 22 ILE 6 44 69 20 29.0 -0.3 .
1 23 SER 4 16 23 4 17.4 -1.2 >sigma
1 24 GLN 7 3 16 1 6.3 -2.0 >sigma
1 25 LYS 7 15 31 5 16.1 -1.2 >sigma
1 26 SER 4 41 42 13 31.0 -0.2 .
1 27 MET 6 22 41 10 24.4 -0.6 .
1 28 SER 4 20 23 8 34.8 0.1 .
1 29 ILE 6 30 53 10 18.9 -1.0 >sigma
1 30 LEU 7 32 62 15 24.2 -0.7 .
1 31 ASN 6 22 36 7 19.4 -1.0 >sigma
1 32 SER 4 31 17 9 52.9 1.4 >sigma
1 33 PHE 7 40 66 14 21.2 -0.9 .
1 34 VAL 5 42 52 15 28.8 -0.3 .
1 35 ASN 6 26 24 12 50.0 1.2 >sigma
1 36 ASP 4 28 22 7 31.8 -0.1 .
1 37 ILE 6 54 66 22 33.3 0.0 .
1 38 PHE 7 33 62 14 22.6 -0.8 .
1 39 GLU 5 36 21 10 47.6 1.1 >sigma
1 40 ARG 7 34 34 12 35.3 0.2 .
1 41 ILE 6 43 69 19 27.5 -0.4 .
1 42 ALA 3 34 31 14 45.2 0.9 .
1 43 THR 4 24 23 12 52.2 1.4 >sigma
1 44 GLU 5 34 31 13 41.9 0.6 .
1 45 ALA 3 27 41 12 29.3 -0.3 .
1 46 SER 4 21 23 6 26.1 -0.5 .
1 47 LYS 7 33 27 12 44.4 0.8 .
1 48 LEU 7 33 39 7 17.9 -1.1 >sigma
1 49 ALA 3 22 36 11 30.6 -0.2 .
1 50 ALA 3 18 18 8 44.4 0.8 .
1 51 TYR 6 21 21 9 42.9 0.7 .
1 52 ASN 6 22 21 8 38.1 0.4 .
1 53 LYS 7 18 12 5 41.7 0.6 .
1 54 LYS 7 23 20 9 45.0 0.9 .
1 55 SER 4 12 11 4 36.4 0.2 .
1 56 THR 4 26 17 5 29.4 -0.3 .
1 57 ILE 6 34 46 7 15.2 -1.3 >sigma
1 58 SER 4 21 24 5 20.8 -0.9 .
1 59 ALA 3 10 37 4 10.8 -1.6 >sigma
1 60 ARG 7 22 17 4 23.5 -0.7 .
1 61 GLU 5 34 43 13 30.2 -0.2 .
1 62 ILE 6 42 63 14 22.2 -0.8 .
1 63 GLN 7 29 36 14 38.9 0.4 .
1 64 THR 4 17 26 9 34.6 0.1 .
1 65 ALA 3 36 38 17 44.7 0.8 .
1 66 VAL 5 49 61 29 47.5 1.1 >sigma
1 67 ARG 7 29 36 16 44.4 0.8 .
1 68 LEU 7 29 24 11 45.8 0.9 .
1 69 ILE 6 35 57 17 29.8 -0.2 .
1 70 LEU 7 45 74 15 20.3 -0.9 .
1 71 PRO 5 27 32 8 25.0 -0.6 .
1 72 GLY 3 18 18 9 50.0 1.2 >sigma
1 73 GLU 5 11 20 4 20.0 -1.0 .
1 74 LEU 7 30 58 9 15.5 -1.3 >sigma
1 75 ALA 3 30 35 13 37.1 0.3 .
1 76 LYS 7 34 29 10 34.5 0.1 .
1 77 HIS 6 16 20 8 40.0 0.5 .
1 78 ALA 3 33 32 12 37.5 0.3 .
1 79 VAL 5 33 42 16 38.1 0.4 .
1 80 SER 4 9 19 4 21.1 -0.9 .
1 81 GLU 5 17 19 6 31.6 -0.1 .
1 82 GLY 3 13 23 8 34.8 0.1 .
1 83 THR 4 30 35 7 20.0 -1.0 .
1 84 ARG 7 32 23 8 34.8 0.1 .
1 85 ALA 3 27 30 14 46.7 1.0 .
1 86 VAL 5 38 51 15 29.4 -0.3 .
1 87 THR 4 22 30 8 26.7 -0.5 .
1 88 LYS 7 29 20 7 35.0 0.1 .
1 89 TYR 6 55 53 24 45.3 0.9 .
1 90 SER 4 15 14 4 28.6 -0.3 .
1 91 SER 4 16 13 5 38.5 0.4 .
1 92 SER 4 16 16 7 43.8 0.8 .
1 93 THR 4 24 17 10 58.8 1.9 >sigma
1 94 GLN 7 13 15 4 26.7 -0.5 .
1 95 ALA 3 14 17 9 52.9 1.4 >sigma
1 96 GLN 7 28 17 9 52.9 1.4 >sigma
1 97 SER 4 18 15 6 40.0 0.5 .
1 98 SER 4 21 23 7 30.4 -0.2 .
1 99 SER 4 13 15 1 6.7 -1.9 >sigma
1 100 ALA 3 10 16 6 37.5 0.3 .
1 101 ARG 7 38 47 17 36.2 0.2 .
1 102 ALA 3 26 35 14 40.0 0.5 .
1 103 GLY 3 13 11 5 45.5 0.9 .
1 104 LEU 7 19 39 6 15.4 -1.3 >sigma
1 105 GLN 7 1 8 0 0.0 -2.4 >sigma
1 106 PHE 7 23 53 7 13.2 -1.5 >sigma
1 107 PRO 5 21 41 7 17.1 -1.2 >sigma
1 108 VAL 5 38 26 10 38.5 0.4 .
1 109 GLY 3 18 19 8 42.1 0.7 .
1 110 ARG 7 19 30 5 16.7 -1.2 >sigma
1 111 ILE 6 40 60 19 31.7 -0.1 .
1 112 LYS 7 25 61 12 19.7 -1.0 .
1 113 ARG 7 23 31 11 35.5 0.2 .
1 114 TYR 6 39 43 15 34.9 0.1 .
1 115 LEU 7 45 61 19 31.1 -0.1 .
1 116 LYS 7 30 30 7 23.3 -0.7 .
1 117 ARG 7 23 23 9 39.1 0.4 .
1 118 HIS 6 25 23 10 43.5 0.8 .
1 119 ALA 3 24 26 11 42.3 0.7 .
1 120 THR 4 13 12 5 41.7 0.6 .
1 121 GLY 3 14 12 4 33.3 0.0 .
1 122 ARG 7 10 7 3 42.9 0.7 .
1 123 THR 4 28 21 9 42.9 0.7 .
1 124 ARG 7 31 18 8 44.4 0.8 .
1 125 VAL 5 37 36 11 30.6 -0.2 .
1 126 GLY 3 25 14 4 28.6 -0.3 .
1 127 SER 4 9 15 2 13.3 -1.5 >sigma
1 128 LYS 7 9 44 2 4.5 -2.1 >sigma
1 129 ALA 3 13 35 5 14.3 -1.4 >sigma
1 130 ALA 3 24 32 11 34.4 0.1 .
1 131 ILE 6 51 57 25 43.9 0.8 .
1 132 TYR 6 45 60 22 36.7 0.3 .
1 133 LEU 7 35 63 16 25.4 -0.6 .
1 134 THR 4 30 42 13 31.0 -0.2 .
1 135 ALA 3 30 31 17 54.8 1.6 >sigma
1 136 VAL 5 39 56 18 32.1 -0.1 .
1 137 LEU 7 23 61 13 21.3 -0.9 .
1 138 GLU 5 25 33 9 27.3 -0.4 .
1 139 TYR 6 32 54 15 27.8 -0.4 .
1 140 LEU 7 44 68 18 26.5 -0.5 .
1 141 THR 4 28 38 9 23.7 -0.7 .
1 142 ALA 3 24 23 7 30.4 -0.2 .
1 143 GLU 5 12 31 5 16.1 -1.2 >sigma
1 144 VAL 5 26 47 7 14.9 -1.3 >sigma
1 145 LEU 7 24 49 7 14.3 -1.4 >sigma
1 146 GLU 5 15 23 3 13.0 -1.5 >sigma
1 147 LEU 7 30 36 4 11.1 -1.6 >sigma
1 148 ALA 3 16 33 4 12.1 -1.5 >sigma
1 149 GLY 3 24 22 11 50.0 1.2 >sigma
1 150 ASN 6 17 10 3 30.0 -0.2 .
1 151 ALA 3 33 27 11 40.7 0.6 .
1 152 ALA 3 23 28 11 39.3 0.4 .
1 153 LYS 7 30 28 13 46.4 1.0 .
1 154 ASP 4 22 13 9 69.2 2.6 >sigma
1 155 LEU 7 17 17 8 47.1 1.0 >sigma
1 156 LYS 7 17 19 5 26.3 -0.5 .
1 157 VAL 5 29 25 12 48.0 1.1 >sigma
1 158 LYS 7 24 30 8 26.7 -0.5 .
1 159 ARG 7 29 22 9 40.9 0.6 .
1 160 ILE 6 15 55 5 9.1 -1.8 >sigma
1 161 THR 4 24 18 3 16.7 -1.2 >sigma
1 162 PRO 5 29 40 11 27.5 -0.4 .
1 163 ARG 7 21 26 4 15.4 -1.3 >sigma
1 164 HIS 6 30 32 8 25.0 -0.6 .
1 165 LEU 7 45 56 15 26.8 -0.5 .
1 166 GLN 7 14 35 5 14.3 -1.4 >sigma
1 167 LEU 7 21 28 9 32.1 -0.1 .
1 168 ALA 3 22 28 9 32.1 -0.1 .
1 169 ILE 6 37 55 16 29.1 -0.3 .
1 170 ARG 7 30 35 11 31.4 -0.1 .
1 171 GLY 3 19 18 7 38.9 0.4 .
1 172 ASP 4 24 22 4 18.2 -1.1 >sigma
1 173 ASP 4 17 15 4 26.7 -0.5 .
1 174 GLU 5 21 28 8 28.6 -0.3 .
1 175 LEU 7 29 57 10 17.5 -1.1 >sigma
1 176 ASP 4 23 25 9 36.0 0.2 .
1 177 SER 4 19 12 6 50.0 1.2 >sigma
1 178 LEU 7 30 49 11 22.4 -0.8 .
1 179 ILE 6 34 62 18 29.0 -0.3 .
1 180 ARG 7 22 19 9 47.4 1.0 >sigma
1 181 ALA 3 24 16 6 37.5 0.3 .
1 182 THR 4 17 18 10 55.6 1.6 >sigma
1 183 ILE 6 14 30 5 16.7 -1.2 >sigma
1 184 ALA 3 16 10 6 60.0 2.0 >sigma
1 185 SER 4 12 13 6 46.2 0.9 .
1 186 GLY 3 9 22 4 18.2 -1.1 >sigma
1 187 GLY 3 17 10 6 60.0 2.0 >sigma
1 188 VAL 5 17 11 5 45.5 0.9 .
1 189 LEU 7 24 31 9 29.0 -0.3 .
1 190 PRO 5 18 17 8 47.1 1.0 >sigma
1 191 HIS 6 14 7 4 57.1 1.8 >sigma
1 192 ILE 6 8 3 2 66.7 2.5 >sigma
2 1 THR 4 0 3 0 0.0 -2.4 >sigma
2 2 VAL 5 12 16 6 37.5 0.3 .
2 3 GLU 5 11 10 4 40.0 0.5 .
2 4 ASP 4 6 9 2 22.2 -0.8 .
2 5 SER 4 13 16 6 37.5 0.3 .
2 6 GLU 5 8 8 3 37.5 0.3 .
2 7 SER 4 9 11 2 18.2 -1.1 >sigma
2 8 ASP 4 7 9 3 33.3 0.0 .
2 9 MET 6 12 13 7 53.8 1.5 >sigma
2 10 ASP 4 12 10 5 50.0 1.2 >sigma
2 11 ASP 4 18 17 7 41.2 0.6 .
2 12 ALA 3 9 18 6 33.3 0.0 .
2 13 LYS 7 24 25 9 36.0 0.2 .
2 14 LEU 7 15 18 5 27.8 -0.4 .
2 15 ASP 4 11 21 4 19.0 -1.0 >sigma
2 16 ALA 3 17 19 3 15.8 -1.3 >sigma
2 17 LEU 7 25 10 6 60.0 2.0 >sigma
2 18 MET 6 19 10 5 50.0 1.2 >sigma
2 19 GLY 3 11 8 5 62.5 2.1 >sigma
2 20 ASN 6 21 10 4 40.0 0.5 .
2 21 GLU 5 21 9 5 55.6 1.6 >sigma
2 22 GLY 3 13 10 4 40.0 0.5 .
2 23 GLU 5 4 6 3 50.0 1.2 >sigma
2 24 GLU 5 7 15 4 26.7 -0.5 .
2 25 GLU 5 6 13 2 15.4 -1.3 >sigma
2 26 GLU 5 9 13 4 30.8 -0.2 .
2 27 ASP 4 14 25 7 28.0 -0.4 .
2 28 ASP 4 20 25 7 28.0 -0.4 .
2 29 LEU 7 21 25 6 24.0 -0.7 .
2 30 ALA 3 16 13 6 46.2 0.9 .
2 31 GLU 5 12 20 7 35.0 0.1 .
2 32 ILE 6 23 23 6 26.1 -0.5 .
2 33 ASP 4 10 10 3 30.0 -0.2 .
2 34 THR 4 14 10 4 40.0 0.5 .
2 35 SER 4 17 10 5 50.0 1.2 >sigma
2 36 ASN 6 14 11 8 72.7 2.9 >sigma
2 37 ILE 6 25 15 7 46.7 1.0 .
2 38 ILE 6 24 23 3 13.0 -1.5 >sigma
2 39 THR 4 15 8 2 25.0 -0.6 .
2 40 SER 4 11 15 1 6.7 -1.9 >sigma
2 41 GLY 3 7 12 2 16.7 -1.2 >sigma
2 42 ARG 7 14 9 4 44.4 0.8 .
2 43 ARG 7 10 8 5 62.5 2.1 >sigma
2 44 THR 4 12 8 4 50.0 1.2 >sigma
2 45 ARG 7 11 9 2 22.2 -0.8 .
2 46 GLY 3 7 9 3 33.3 0.0 .
2 47 LYS 7 23 12 7 58.3 1.8 >sigma
2 48 VAL 5 14 27 6 22.2 -0.8 .
2 49 ILE 6 26 21 10 47.6 1.1 >sigma
2 50 ASP 4 11 9 4 44.4 0.8 .
2 51 TYR 6 18 12 3 25.0 -0.6 .
2 52 LYS 7 20 22 7 31.8 -0.1 .
2 53 LYS 7 27 26 12 46.2 0.9 .
2 54 THR 4 18 30 7 23.3 -0.7 .
2 55 ALA 3 19 27 8 29.6 -0.3 .
2 56 GLU 5 18 22 9 40.9 0.6 .
2 57 GLU 5 12 22 6 27.3 -0.4 .
2 58 LEU 7 28 35 11 31.4 -0.1 .
2 59 ASP 4 19 19 9 47.4 1.0 >sigma
2 60 LYS 7 22 24 8 33.3 0.0 .
2 61 LYS 7 10 12 4 33.3 0.0 .
2 62 GLU 5 10 13 4 30.8 -0.2 .
stop_
save_
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