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 |
|
|
523206 |
2lf4   |
17738 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lf4
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 240
_NOE_completeness_stats.Total_atom_count 3589
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1264
_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 41.6
_NOE_completeness_stats.Constraint_unexpanded_count 2805
_NOE_completeness_stats.Constraint_count 2805
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2762
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 193
_NOE_completeness_stats.Constraint_intraresidue_count 574
_NOE_completeness_stats.Constraint_surplus_count 219
_NOE_completeness_stats.Constraint_observed_count 1819
_NOE_completeness_stats.Constraint_expected_count 2585
_NOE_completeness_stats.Constraint_matched_count 1075
_NOE_completeness_stats.Constraint_unmatched_count 744
_NOE_completeness_stats.Constraint_exp_nonobs_count 1510
_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 764 1106 555 50.2 0.8 .
medium-range 683 796 330 41.5 0.1 .
long-range 372 683 190 27.8 -0.9 .
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 23 12 0 1 2 1 4 1 0 1 . 2 52.2 52.2
shell 2.00 2.50 217 128 2 23 14 25 20 18 7 10 . 9 59.0 58.3
shell 2.50 3.00 502 302 0 92 22 32 66 27 25 23 . 15 60.2 59.6
shell 3.00 3.50 667 279 0 0 28 51 82 43 15 30 . 30 41.8 51.2
shell 3.50 4.00 1176 354 0 0 1 110 101 45 28 31 . 38 30.1 41.6
shell 4.00 4.50 1789 354 0 0 0 1 127 73 58 47 . 48 19.8 32.7
shell 4.50 5.00 2576 168 0 0 0 0 3 44 48 36 . 37 6.5 23.0
shell 5.00 5.50 3272 110 0 0 0 0 0 5 26 38 . 41 3.4 16.7
shell 5.50 6.00 3958 63 0 0 0 0 0 0 2 28 . 33 1.6 12.5
shell 6.00 6.50 4062 23 0 0 0 0 0 0 0 2 . 21 0.6 9.8
shell 6.50 7.00 4256 10 0 0 0 0 0 0 0 0 . 10 0.2 8.0
shell 7.00 7.50 4786 11 0 0 0 0 0 0 0 0 . 11 0.2 6.6
shell 7.50 8.00 5277 4 0 0 0 0 0 0 0 0 . 4 0.1 5.6
shell 8.00 8.50 5641 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
shell 8.50 9.00 6039 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
sums . . 44241 1818 2 116 67 220 403 256 209 246 . 299 . .
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 4 0 0.0 -2.4 >sigma
1 2 PRO 5 10 16 1 6.3 -2.1 >sigma
1 3 ILE 6 24 30 11 36.7 -0.4 .
1 4 VAL 5 17 27 9 33.3 -0.6 .
1 5 GLN 7 16 13 8 61.5 0.9 .
1 6 ASN 6 19 18 9 50.0 0.3 .
1 7 LEU 7 11 14 7 50.0 0.3 .
1 8 GLN 7 13 21 10 47.6 0.2 .
1 9 GLY 3 7 10 5 50.0 0.3 .
1 10 GLN 7 11 16 6 37.5 -0.4 .
1 11 MET 6 14 12 7 58.3 0.8 .
1 12 VAL 5 24 18 11 61.1 0.9 .
1 13 HIS 6 20 31 13 41.9 -0.1 .
1 14 GLN 7 10 26 3 11.5 -1.8 >sigma
1 15 ALA 3 6 8 3 37.5 -0.4 .
1 16 ILE 6 26 35 15 42.9 -0.1 .
1 17 SER 4 12 16 9 56.3 0.6 .
1 18 PRO 5 7 16 6 37.5 -0.4 .
1 19 ARG 7 13 20 11 55.0 0.6 .
1 20 THR 4 20 29 13 44.8 0.0 .
1 21 LEU 7 27 37 18 48.6 0.2 .
1 22 ASN 6 16 16 10 62.5 1.0 .
1 23 ALA 3 14 20 8 40.0 -0.2 .
1 24 TRP 10 13 30 9 30.0 -0.8 .
1 25 VAL 5 17 25 14 56.0 0.6 .
1 26 LYS 7 16 28 10 35.7 -0.5 .
1 27 VAL 5 23 39 17 43.6 -0.0 .
1 28 VAL 5 34 39 17 43.6 -0.0 .
1 29 GLU 5 16 16 13 81.3 2.0 >sigma
1 30 GLU 5 12 17 10 58.8 0.8 .
1 31 LYS 7 13 14 7 50.0 0.3 .
1 32 ALA 3 15 13 6 46.2 0.1 .
1 33 PHE 7 14 31 1 3.2 -2.2 >sigma
1 34 SER 4 10 14 4 28.6 -0.9 .
1 35 PRO 5 11 15 6 40.0 -0.2 .
1 36 GLU 5 16 19 7 36.8 -0.4 .
1 37 VAL 5 28 42 13 31.0 -0.7 .
1 38 ILE 6 25 47 11 23.4 -1.1 >sigma
1 39 PRO 5 5 23 4 17.4 -1.5 >sigma
1 40 MET 6 23 29 13 44.8 0.0 .
1 41 PHE 7 17 39 8 20.5 -1.3 >sigma
1 42 SER 4 11 24 8 33.3 -0.6 .
1 43 ALA 3 10 13 7 53.8 0.5 .
1 44 LEU 7 21 24 11 45.8 0.1 .
1 45 SER 4 11 15 7 46.7 0.1 .
1 46 GLU 5 12 8 3 37.5 -0.4 .
1 47 GLY 3 5 8 3 37.5 -0.4 .
1 48 ALA 3 10 20 5 25.0 -1.0 >sigma
1 49 THR 4 33 25 11 44.0 -0.0 .
1 50 PRO 5 1 31 1 3.2 -2.2 >sigma
1 51 GLN 7 15 19 11 57.9 0.7 .
1 52 ASP 4 25 20 12 60.0 0.8 .
1 53 LEU 7 27 35 16 45.7 0.1 .
1 54 ASN 6 19 16 11 68.8 1.3 >sigma
1 55 THR 4 29 27 20 74.1 1.6 >sigma
1 56 MET 6 26 33 14 42.4 -0.1 .
1 57 LEU 7 23 33 15 45.5 0.1 .
1 58 ASN 6 12 14 8 57.1 0.7 .
1 59 THR 4 19 20 9 45.0 0.0 .
1 60 VAL 5 25 34 12 35.3 -0.5 .
1 61 GLY 3 8 11 2 18.2 -1.4 >sigma
1 62 GLY 3 3 9 2 22.2 -1.2 >sigma
1 63 HIS 6 12 19 6 31.6 -0.7 .
1 64 GLN 7 17 14 10 71.4 1.5 >sigma
1 65 ALA 3 13 19 11 57.9 0.7 .
1 66 ALA 3 18 35 10 28.6 -0.9 .
1 67 MET 6 36 32 21 65.6 1.2 >sigma
1 68 GLN 7 17 18 13 72.2 1.5 >sigma
1 69 MET 6 20 32 11 34.4 -0.5 .
1 70 LEU 7 32 55 21 38.2 -0.3 .
1 71 LYS 7 21 24 16 66.7 1.2 >sigma
1 72 GLU 5 18 19 13 68.4 1.3 >sigma
1 73 THR 4 21 31 12 38.7 -0.3 .
1 74 ILE 6 26 57 20 35.1 -0.5 .
1 75 ASN 6 19 17 12 70.6 1.4 >sigma
1 76 GLU 5 16 21 10 47.6 0.2 .
1 77 GLU 5 18 28 12 42.9 -0.1 .
1 78 ALA 3 19 27 12 44.4 0.0 .
1 79 ALA 3 17 17 12 70.6 1.4 >sigma
1 80 GLU 5 16 23 11 47.8 0.2 .
1 81 TRP 10 19 29 10 34.5 -0.5 .
1 82 ASP 4 14 15 11 73.3 1.6 >sigma
1 83 ARG 7 13 15 10 66.7 1.2 >sigma
1 84 LEU 7 17 21 11 52.4 0.4 .
1 85 HIS 6 8 13 6 46.2 0.1 .
1 86 PRO 5 1 6 1 16.7 -1.5 >sigma
1 87 VAL 5 5 6 5 83.3 2.1 >sigma
1 88 HIS 6 8 6 6 100.0 3.0 >sigma
1 89 ALA 3 5 4 4 100.0 3.0 >sigma
1 90 GLY 3 4 5 4 80.0 1.9 >sigma
1 91 PRO 5 4 6 4 66.7 1.2 >sigma
1 92 ILE 6 15 17 10 58.8 0.8 .
1 93 ALA 3 12 15 8 53.3 0.5 .
1 94 PRO 5 8 6 4 66.7 1.2 >sigma
1 95 GLY 3 8 5 5 100.0 3.0 >sigma
1 96 GLN 7 11 13 9 69.2 1.3 >sigma
1 97 MET 6 17 22 12 54.5 0.6 .
1 98 ARG 7 9 14 5 35.7 -0.5 .
1 99 GLU 5 5 10 2 20.0 -1.3 >sigma
1 100 PRO 5 3 17 1 5.9 -2.1 >sigma
1 101 ARG 7 6 19 2 10.5 -1.8 >sigma
1 102 GLY 3 12 19 8 42.1 -0.1 .
1 103 SER 4 8 14 6 42.9 -0.1 .
1 104 ASP 4 8 21 5 23.8 -1.1 >sigma
1 105 ILE 6 30 56 23 41.1 -0.2 .
1 106 ALA 3 10 17 7 41.2 -0.2 .
1 107 GLY 3 8 11 4 36.4 -0.4 .
1 108 THR 4 6 11 6 54.5 0.6 .
1 109 THR 4 7 8 4 50.0 0.3 .
1 110 SER 4 9 9 5 55.6 0.6 .
1 111 THR 4 11 18 8 44.4 0.0 .
1 112 LEU 7 26 26 12 46.2 0.1 .
1 113 GLN 7 19 20 13 65.0 1.1 >sigma
1 114 GLU 5 16 23 10 43.5 -0.0 .
1 115 GLN 7 20 35 12 34.3 -0.5 .
1 116 ILE 6 43 41 21 51.2 0.4 .
1 117 GLY 3 14 16 9 56.3 0.6 .
1 118 TRP 10 29 28 13 46.4 0.1 .
1 119 MET 6 26 36 15 41.7 -0.1 .
1 120 THR 4 19 21 10 47.6 0.2 .
1 121 HIS 6 11 13 6 46.2 0.1 .
1 122 ASN 6 4 10 4 40.0 -0.2 .
1 123 PRO 5 4 15 2 13.3 -1.7 >sigma
1 124 PRO 5 6 11 1 9.1 -1.9 >sigma
1 125 ILE 6 20 19 3 15.8 -1.5 >sigma
1 126 PRO 5 3 28 1 3.6 -2.2 >sigma
1 127 VAL 5 31 35 17 48.6 0.2 .
1 128 GLY 3 11 21 8 38.1 -0.3 .
1 129 GLU 5 10 26 4 15.4 -1.6 >sigma
1 130 ILE 6 28 43 18 41.9 -0.1 .
1 131 TYR 6 21 52 15 28.8 -0.8 .
1 132 LYS 7 15 44 10 22.7 -1.2 >sigma
1 133 ARG 7 16 28 13 46.4 0.1 .
1 134 TRP 10 28 64 16 25.0 -1.0 >sigma
1 135 ILE 6 30 52 19 36.5 -0.4 .
1 136 ILE 6 22 46 14 30.4 -0.8 .
1 137 LEU 7 30 25 14 56.0 0.6 .
1 138 GLY 3 19 24 10 41.7 -0.1 .
1 139 LEU 7 30 38 13 34.2 -0.5 .
1 140 ASN 6 20 26 13 50.0 0.3 .
1 141 LYS 7 20 17 12 70.6 1.4 >sigma
1 142 ILE 6 30 56 19 33.9 -0.6 .
1 143 VAL 5 22 37 14 37.8 -0.4 .
1 144 ARG 7 14 18 11 61.1 0.9 .
1 145 MET 6 14 19 10 52.6 0.4 .
1 146 TYR 6 12 19 5 26.3 -1.0 .
1 147 SER 4 8 15 5 33.3 -0.6 .
1 148 PRO 5 3 11 3 27.3 -0.9 .
1 149 THR 4 6 13 5 38.5 -0.3 .
1 150 SER 4 12 14 7 50.0 0.3 .
1 151 ILE 6 36 45 22 48.9 0.2 .
1 152 LEU 7 22 19 10 52.6 0.4 .
1 153 ASP 4 20 17 10 58.8 0.8 .
1 154 ILE 6 49 43 21 48.8 0.2 .
1 155 ARG 7 5 12 2 16.7 -1.5 >sigma
1 156 GLN 7 6 24 1 4.2 -2.2 >sigma
1 157 GLY 3 5 12 1 8.3 -1.9 >sigma
1 158 PRO 5 10 13 5 38.5 -0.3 .
1 159 LYS 7 11 14 6 42.9 -0.1 .
1 160 GLU 5 11 16 4 25.0 -1.0 >sigma
1 161 PRO 5 6 18 2 11.1 -1.8 >sigma
1 162 PHE 7 22 44 12 27.3 -0.9 .
1 163 ARG 7 13 24 8 33.3 -0.6 .
1 164 ASP 4 20 18 11 61.1 0.9 .
1 165 TYR 6 15 38 11 28.9 -0.8 .
1 166 VAL 5 33 41 22 53.7 0.5 .
1 167 ASP 4 19 18 12 66.7 1.2 >sigma
1 168 ARG 7 20 23 13 56.5 0.7 .
1 169 PHE 7 46 66 25 37.9 -0.3 .
1 170 TYR 6 20 35 8 22.9 -1.2 >sigma
1 171 LYS 7 18 29 12 41.4 -0.2 .
1 172 THR 4 25 28 13 46.4 0.1 .
1 173 LEU 7 26 37 15 40.5 -0.2 .
1 174 ARG 7 17 15 8 53.3 0.5 .
1 175 ALA 3 12 14 7 50.0 0.3 .
1 176 GLU 5 9 15 6 40.0 -0.2 .
1 177 GLN 7 12 9 8 88.9 2.4 >sigma
1 178 ALA 3 9 11 5 45.5 0.1 .
1 179 SER 4 10 5 4 80.0 1.9 >sigma
1 180 GLN 7 10 12 6 50.0 0.3 .
1 181 GLU 5 9 15 6 40.0 -0.2 .
1 182 VAL 5 19 23 11 47.8 0.2 .
1 183 LYS 7 11 14 8 57.1 0.7 .
1 184 ASN 6 14 15 7 46.7 0.1 .
1 185 ALA 3 13 17 8 47.1 0.1 .
1 186 ALA 3 13 20 9 45.0 0.0 .
1 187 THR 4 17 28 12 42.9 -0.1 .
1 188 GLU 5 22 20 15 75.0 1.7 >sigma
1 189 THR 4 13 16 10 62.5 1.0 .
1 190 LEU 7 26 33 12 36.4 -0.4 .
1 191 LEU 7 47 57 22 38.6 -0.3 .
1 192 VAL 5 23 40 12 30.0 -0.8 .
1 193 GLN 7 16 21 12 57.1 0.7 .
1 194 ASN 6 13 18 7 38.9 -0.3 .
1 195 ALA 3 17 27 12 44.4 0.0 .
1 196 ASN 6 5 21 1 4.8 -2.1 >sigma
1 197 PRO 5 7 16 5 31.3 -0.7 .
1 198 ASP 4 9 15 8 53.3 0.5 .
1 199 CYS 4 17 24 9 37.5 -0.4 .
1 200 LYS 7 16 29 11 37.9 -0.3 .
1 201 THR 4 14 24 11 45.8 0.1 .
1 202 ILE 6 28 36 19 52.8 0.5 .
1 203 LEU 7 27 53 13 24.5 -1.1 >sigma
1 204 LYS 7 19 24 9 37.5 -0.4 .
1 205 ALA 3 12 17 9 52.9 0.5 .
1 206 LEU 7 29 38 17 44.7 0.0 .
1 207 GLY 3 8 8 5 62.5 1.0 .
1 208 PRO 5 11 8 5 62.5 1.0 .
1 209 GLY 3 10 7 5 71.4 1.5 >sigma
1 210 ALA 3 9 20 5 25.0 -1.0 >sigma
1 211 THR 4 20 19 13 68.4 1.3 >sigma
1 212 LEU 7 10 13 8 61.5 0.9 .
1 213 GLU 5 15 20 11 55.0 0.6 .
1 214 GLU 5 19 29 14 48.3 0.2 .
1 215 MET 6 23 38 17 44.7 0.0 .
1 216 MET 6 17 33 11 33.3 -0.6 .
1 217 THR 4 16 21 9 42.9 -0.1 .
1 218 ALA 3 21 23 13 56.5 0.7 .
1 219 CYS 4 25 24 12 50.0 0.3 .
1 220 GLN 7 12 20 8 40.0 -0.2 .
1 221 GLY 3 9 15 7 46.7 0.1 .
1 222 VAL 5 18 23 10 43.5 -0.0 .
1 223 GLY 3 6 9 4 44.4 0.0 .
1 224 GLY 3 3 7 1 14.3 -1.6 >sigma
1 225 PRO 5 5 12 4 33.3 -0.6 .
1 226 GLY 3 6 8 5 62.5 1.0 .
1 227 HIS 6 2 10 2 20.0 -1.3 >sigma
1 228 LYS 7 5 7 4 57.1 0.7 .
1 229 ALA 3 6 7 5 71.4 1.5 >sigma
1 230 ARG 7 6 7 6 85.7 2.2 >sigma
1 231 VAL 5 4 9 4 44.4 0.0 .
1 232 LEU 7 0 4 0 0.0 -2.4 >sigma
stop_
save_
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