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 |
|
|
542469 |
2len   |
17260 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2len
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 231
_NOE_completeness_stats.Total_atom_count 3292
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 964
_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 32.5
_NOE_completeness_stats.Constraint_unexpanded_count 1477
_NOE_completeness_stats.Constraint_count 1477
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1829
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 24
_NOE_completeness_stats.Constraint_intraresidue_count 271
_NOE_completeness_stats.Constraint_surplus_count 43
_NOE_completeness_stats.Constraint_observed_count 1139
_NOE_completeness_stats.Constraint_expected_count 1795
_NOE_completeness_stats.Constraint_matched_count 583
_NOE_completeness_stats.Constraint_unmatched_count 556
_NOE_completeness_stats.Constraint_exp_nonobs_count 1212
_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 437 661 258 39.0 0.9 .
medium-range 305 378 120 31.7 -0.1 .
long-range 397 756 205 27.1 -0.8 .
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 0 0 0 0 0 0 0 0 0 0 . 0 . .
shell 2.00 2.50 145 53 0 6 20 15 7 4 1 0 . 0 36.6 36.6
shell 2.50 3.00 338 181 1 8 27 67 58 13 7 0 . 0 53.6 48.4
shell 3.00 3.50 452 152 0 0 24 43 49 24 9 3 . 0 33.6 41.3
shell 3.50 4.00 860 197 0 1 6 34 80 56 19 1 . 0 22.9 32.5
shell 4.00 4.50 1131 241 0 0 0 12 78 92 48 11 . 0 21.3 28.2
shell 4.50 5.00 1778 191 0 0 0 3 12 75 63 38 . 0 10.7 21.6
shell 5.00 5.50 2085 90 0 0 0 0 5 12 44 29 . 0 4.3 16.3
shell 5.50 6.00 2478 31 0 0 0 0 0 3 12 16 . 0 1.3 12.3
shell 6.00 6.50 2723 2 0 0 0 0 0 0 1 1 . 0 0.1 9.5
shell 6.50 7.00 3066 1 0 0 0 0 0 0 1 0 . 0 0.0 7.6
shell 7.00 7.50 3449 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2
shell 7.50 8.00 3771 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1
shell 8.00 8.50 4195 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
shell 8.50 9.00 4549 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7
sums . . 31020 1139 1 15 77 174 289 279 205 99 . 0 . .
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 2 0 0.0 -1.9 >sigma
1 2 GLN 7 1 5 1 20.0 -0.7 .
1 3 LEU 7 17 21 7 33.3 0.1 .
1 4 LYS 7 4 5 2 40.0 0.4 .
1 5 PRO 5 2 3 1 33.3 0.1 .
1 6 MET 6 3 10 1 10.0 -1.3 >sigma
1 7 GLU 5 5 5 3 60.0 1.6 >sigma
1 8 ILE 6 18 32 10 31.3 -0.1 .
1 9 ASN 6 12 8 4 50.0 1.0 >sigma
1 10 PRO 5 7 10 4 40.0 0.4 .
1 11 GLU 5 4 8 3 37.5 0.3 .
1 12 MET 6 13 22 9 40.9 0.5 .
1 13 LEU 7 28 34 14 41.2 0.5 .
1 14 ASN 6 7 16 3 18.8 -0.8 .
1 15 LYS 7 7 14 2 14.3 -1.0 >sigma
1 16 VAL 5 13 35 8 22.9 -0.5 .
1 17 LEU 7 13 35 7 20.0 -0.7 .
1 18 TYR 6 9 17 3 17.6 -0.8 .
1 19 ARG 7 6 14 2 14.3 -1.0 >sigma
1 20 LEU 7 0 26 0 0.0 -1.9 >sigma
1 21 GLY 3 1 8 0 0.0 -1.9 >sigma
1 22 VAL 5 15 36 8 22.2 -0.6 .
1 23 ALA 3 16 16 10 62.5 1.7 >sigma
1 24 GLY 3 6 10 4 40.0 0.4 .
1 25 GLN 7 9 12 6 50.0 1.0 >sigma
1 26 TRP 10 23 46 11 23.9 -0.5 .
1 27 ARG 7 8 10 3 30.0 -0.1 .
1 28 PHE 7 17 25 7 28.0 -0.2 .
1 29 VAL 5 11 12 3 25.0 -0.4 .
1 30 ASP 4 9 8 5 62.5 1.7 >sigma
1 31 VAL 5 23 29 11 37.9 0.3 .
1 32 LEU 7 6 9 3 33.3 0.1 .
1 33 GLY 3 6 16 5 31.3 -0.1 .
1 34 LEU 7 8 13 4 30.8 -0.1 .
1 35 GLU 5 5 7 2 28.6 -0.2 .
1 36 GLU 5 7 10 4 40.0 0.4 .
1 37 GLU 5 2 7 1 14.3 -1.0 >sigma
1 38 SER 4 5 13 2 15.4 -1.0 .
1 39 LEU 7 12 26 7 26.9 -0.3 .
1 40 GLY 3 9 7 4 57.1 1.4 >sigma
1 41 SER 4 3 6 1 16.7 -0.9 .
1 42 VAL 5 1 9 1 11.1 -1.2 >sigma
1 43 PRO 5 1 4 0 0.0 -1.9 >sigma
1 44 ALA 3 6 10 1 10.0 -1.3 >sigma
1 45 PRO 5 6 5 1 20.0 -0.7 .
1 46 ALA 3 15 12 4 33.3 0.1 .
1 47 CYS 4 8 11 2 18.2 -0.8 .
1 48 ALA 3 15 16 7 43.8 0.7 .
1 49 LEU 7 29 36 12 33.3 0.1 .
1 50 LEU 7 14 36 4 11.1 -1.2 >sigma
1 51 LEU 7 16 35 10 28.6 -0.2 .
1 52 LEU 7 25 39 15 38.5 0.4 .
1 53 PHE 7 8 12 3 25.0 -0.4 .
1 54 PRO 5 2 5 1 20.0 -0.7 .
1 55 LEU 7 16 18 7 38.9 0.4 .
1 56 THR 4 11 16 5 31.3 -0.1 .
1 57 ALA 3 9 11 5 45.5 0.8 .
1 58 GLN 7 11 12 7 58.3 1.5 >sigma
1 59 HIS 6 7 16 6 37.5 0.3 .
1 60 GLU 5 6 13 2 15.4 -1.0 .
1 61 ASN 6 13 14 9 64.3 1.8 >sigma
1 62 PHE 7 5 14 4 28.6 -0.2 .
1 63 ARG 7 9 15 5 33.3 0.1 .
1 64 LYS 7 6 15 4 26.7 -0.3 .
1 65 LYS 7 6 12 4 33.3 0.1 .
1 66 GLN 7 5 11 3 27.3 -0.3 .
1 67 ILE 6 16 28 9 32.1 -0.0 .
1 68 GLU 5 4 12 3 25.0 -0.4 .
1 69 GLU 5 3 9 2 22.2 -0.6 .
1 70 LEU 7 16 18 6 33.3 0.1 .
1 71 LYS 7 5 6 3 50.0 1.0 >sigma
1 72 GLY 3 4 5 1 20.0 -0.7 .
1 73 GLN 7 4 4 2 50.0 1.0 >sigma
1 74 GLU 5 4 5 3 60.0 1.6 >sigma
1 75 VAL 5 9 11 5 45.5 0.8 .
1 76 SER 4 7 13 3 23.1 -0.5 .
1 77 PRO 5 1 2 0 0.0 -1.9 >sigma
1 78 LYS 7 1 10 1 10.0 -1.3 >sigma
1 79 VAL 5 31 40 17 42.5 0.6 .
1 80 TYR 6 19 17 9 52.9 1.2 >sigma
1 81 PHE 7 12 23 6 26.1 -0.4 .
1 82 MET 6 9 17 6 35.3 0.2 .
1 83 LYS 7 2 7 1 14.3 -1.0 >sigma
1 84 GLN 7 0 6 0 0.0 -1.9 >sigma
1 85 THR 4 4 13 1 7.7 -1.4 >sigma
1 86 ILE 6 19 23 9 39.1 0.4 .
1 87 GLY 3 3 8 1 12.5 -1.1 >sigma
1 88 ASN 6 1 4 0 0.0 -1.9 >sigma
1 89 SER 4 2 9 1 11.1 -1.2 >sigma
1 90 CYS 4 1 7 1 14.3 -1.0 >sigma
1 91 GLY 3 3 11 1 9.1 -1.3 >sigma
1 92 THR 4 15 24 10 41.7 0.5 .
1 93 ILE 6 23 31 13 41.9 0.5 .
1 94 GLY 3 10 15 5 33.3 0.1 .
1 95 LEU 7 18 35 6 17.1 -0.9 .
1 96 ILE 6 26 36 15 41.7 0.5 .
1 97 HIS 6 12 31 8 25.8 -0.4 .
1 98 ALA 3 10 24 4 16.7 -0.9 .
1 99 VAL 5 22 41 12 29.3 -0.2 .
1 100 ALA 3 20 25 9 36.0 0.2 .
1 101 ASN 6 9 15 3 20.0 -0.7 .
1 102 ASN 6 17 26 9 34.6 0.1 .
1 103 GLN 7 18 12 7 58.3 1.5 >sigma
1 104 ASP 4 6 6 3 50.0 1.0 >sigma
1 105 LYS 7 8 14 6 42.9 0.6 .
1 106 LEU 7 37 37 16 43.2 0.6 .
1 107 GLY 3 8 4 2 50.0 1.0 >sigma
1 108 PHE 7 16 27 9 33.3 0.1 .
1 109 GLU 5 4 6 2 33.3 0.1 .
1 110 ASP 4 1 5 1 20.0 -0.7 .
1 111 GLY 3 1 4 1 25.0 -0.4 .
1 112 SER 4 6 10 2 20.0 -0.7 .
1 113 VAL 5 19 28 10 35.7 0.2 .
1 114 LEU 7 10 37 6 16.2 -0.9 .
1 115 LYS 7 8 15 4 26.7 -0.3 .
1 116 GLN 7 5 11 3 27.3 -0.3 .
1 117 PHE 7 22 32 9 28.1 -0.2 .
1 118 LEU 7 30 37 15 40.5 0.5 .
1 119 SER 4 7 11 4 36.4 0.2 .
1 120 GLU 5 7 8 2 25.0 -0.4 .
1 121 THR 4 22 27 13 48.1 0.9 .
1 122 GLU 5 19 11 7 63.6 1.8 >sigma
1 123 LYS 7 6 5 3 60.0 1.6 >sigma
1 124 MET 6 16 14 6 42.9 0.6 .
1 125 SER 4 1 6 0 0.0 -1.9 >sigma
1 126 PRO 5 1 3 1 33.3 0.1 .
1 127 GLU 5 3 7 3 42.9 0.6 .
1 128 ASP 4 4 13 4 30.8 -0.1 .
1 129 ARG 7 10 16 5 31.3 -0.1 .
1 130 ALA 3 15 15 7 46.7 0.8 .
1 131 LYS 7 6 11 5 45.5 0.8 .
1 132 CYS 4 10 14 6 42.9 0.6 .
1 133 PHE 7 17 32 9 28.1 -0.2 .
1 134 GLU 5 10 14 6 42.9 0.6 .
1 135 LYS 7 5 7 2 28.6 -0.2 .
1 136 ASN 6 12 20 5 25.0 -0.4 .
1 137 GLU 5 9 10 3 30.0 -0.1 .
1 138 ALA 3 9 15 6 40.0 0.4 .
1 139 ILE 6 22 43 16 37.2 0.3 .
1 140 GLN 7 21 23 12 52.2 1.1 >sigma
1 141 ALA 3 8 15 5 33.3 0.1 .
1 142 ALA 3 11 19 7 36.8 0.3 .
1 143 HIS 6 9 25 5 20.0 -0.7 .
1 144 ASP 4 16 20 11 55.0 1.3 >sigma
1 145 ALA 3 15 16 7 43.8 0.7 .
1 146 VAL 5 22 28 12 42.9 0.6 .
1 147 ALA 3 20 20 10 50.0 1.0 >sigma
1 148 GLN 7 5 10 3 30.0 -0.1 .
1 149 GLU 5 6 8 2 25.0 -0.4 .
1 150 GLY 3 8 9 5 55.6 1.3 >sigma
1 151 GLN 7 4 5 4 80.0 2.7 >sigma
1 152 CYS 4 2 4 2 50.0 1.0 >sigma
1 153 ARG 7 4 4 2 50.0 1.0 >sigma
1 154 VAL 5 8 9 4 44.4 0.7 .
1 155 ASP 4 4 5 3 60.0 1.6 >sigma
1 156 ASP 4 6 7 3 42.9 0.6 .
1 157 LYS 7 4 4 2 50.0 1.0 >sigma
1 158 VAL 5 11 6 5 83.3 2.9 >sigma
1 159 ASN 6 8 8 5 62.5 1.7 >sigma
1 160 PHE 7 13 19 7 36.8 0.3 .
1 161 HIS 6 8 15 5 33.3 0.1 .
1 162 PHE 7 0 21 0 0.0 -1.9 >sigma
1 163 ILE 6 9 26 5 19.2 -0.8 .
1 164 LEU 7 32 39 15 38.5 0.4 .
1 165 PHE 7 18 35 10 28.6 -0.2 .
1 166 ASN 6 15 29 5 17.2 -0.9 .
1 167 ASN 6 23 22 9 40.9 0.5 .
1 168 VAL 5 27 40 19 47.5 0.9 .
1 169 ASP 4 11 9 5 55.6 1.3 >sigma
1 170 GLY 3 6 7 2 28.6 -0.2 .
1 171 HIS 6 11 13 6 46.2 0.8 .
1 172 LEU 7 16 29 8 27.6 -0.3 .
1 173 TYR 6 31 37 13 35.1 0.2 .
1 174 GLU 5 12 15 8 53.3 1.2 >sigma
1 175 LEU 7 21 39 10 25.6 -0.4 .
1 176 ASP 4 6 8 0 0.0 -1.9 >sigma
1 177 GLY 3 3 5 0 0.0 -1.9 >sigma
1 178 ARG 7 2 4 2 50.0 1.0 >sigma
1 179 MET 6 8 14 5 35.7 0.2 .
1 180 PRO 5 0 2 0 0.0 -1.9 >sigma
1 181 PHE 7 2 10 0 0.0 -1.9 >sigma
1 182 PRO 5 0 8 0 0.0 -1.9 >sigma
1 183 VAL 5 12 23 8 34.8 0.1 .
1 184 ASN 6 12 14 5 35.7 0.2 .
1 185 HIS 6 7 5 2 40.0 0.4 .
1 186 GLY 3 4 3 2 66.7 2.0 >sigma
1 187 ALA 3 8 8 5 62.5 1.7 >sigma
1 188 SER 4 6 13 4 30.8 -0.1 .
1 189 SER 4 8 11 3 27.3 -0.3 .
1 190 GLU 5 7 11 2 18.2 -0.8 .
1 191 ASP 4 4 10 3 30.0 -0.1 .
1 192 THR 4 11 20 8 40.0 0.4 .
1 193 LEU 7 21 37 11 29.7 -0.1 .
1 194 LEU 7 11 32 9 28.1 -0.2 .
1 195 LYS 7 11 17 7 41.2 0.5 .
1 196 ASP 4 7 15 3 20.0 -0.7 .
1 197 ALA 3 15 35 11 31.4 -0.1 .
1 198 ALA 3 14 27 9 33.3 0.1 .
1 199 LYS 7 9 12 5 41.7 0.5 .
1 200 VAL 5 18 24 11 45.8 0.8 .
1 201 CYS 4 14 18 8 44.4 0.7 .
1 202 ARG 7 5 14 2 14.3 -1.0 >sigma
1 203 GLU 5 6 11 2 18.2 -0.8 .
1 204 PHE 7 8 14 3 21.4 -0.6 .
1 205 THR 4 9 17 3 17.6 -0.8 .
1 206 GLU 5 3 11 1 9.1 -1.3 >sigma
1 207 ARG 7 3 9 2 22.2 -0.6 .
1 208 GLU 5 5 6 2 33.3 0.1 .
1 209 GLN 7 3 5 2 40.0 0.4 .
1 210 GLY 3 2 5 2 40.0 0.4 .
1 211 GLU 5 2 5 2 40.0 0.4 .
1 212 VAL 5 5 7 2 28.6 -0.2 .
1 213 ARG 7 6 5 3 60.0 1.6 >sigma
1 214 PHE 7 8 19 4 21.1 -0.6 .
1 215 SER 4 5 11 4 36.4 0.2 .
1 216 ALA 3 14 20 7 35.0 0.2 .
1 217 VAL 5 29 27 13 48.1 0.9 .
1 218 ALA 3 23 26 12 46.2 0.8 .
1 219 LEU 7 30 32 14 43.8 0.7 .
1 220 CYS 4 13 14 4 28.6 -0.2 .
1 221 LYS 7 16 17 5 29.4 -0.2 .
1 222 ALA 3 13 8 5 62.5 1.7 >sigma
1 223 ALA 3 4 4 3 75.0 2.4 >sigma
1 224 LEU 7 5 6 5 83.3 2.9 >sigma
1 225 GLU 5 4 6 4 66.7 2.0 >sigma
1 226 HIS 6 0 4 0 0.0 -1.9 >sigma
1 227 HIS 6 0 3 0 0.0 -1.9 >sigma
1 228 HIS 6 0 3 0 0.0 -1.9 >sigma
1 229 HIS 6 0 4 0 0.0 -1.9 >sigma
1 230 HIS 6 0 5 0 0.0 -1.9 >sigma
1 231 HIS 6 0 3 0 0.0 -1.9 >sigma
stop_
save_
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