Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
535900 | 2lle RC | 18044 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lle
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 17
_NOE_completeness_stats.Residue_count 234
_NOE_completeness_stats.Total_atom_count 3619
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1246
_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 27.9
_NOE_completeness_stats.Constraint_unexpanded_count 1684
_NOE_completeness_stats.Constraint_count 1684
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3493
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 310
_NOE_completeness_stats.Constraint_intraresidue_count 122
_NOE_completeness_stats.Constraint_surplus_count 14
_NOE_completeness_stats.Constraint_observed_count 1238
_NOE_completeness_stats.Constraint_expected_count 3483
_NOE_completeness_stats.Constraint_matched_count 973
_NOE_completeness_stats.Constraint_unmatched_count 265
_NOE_completeness_stats.Constraint_exp_nonobs_count 2510
_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 407 1002 337 33.6 0.9 .
medium-range 227 734 166 22.6 -0.8 .
long-range 604 1747 470 26.9 -0.1 .
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 62 35 0 3 0 7 21 4 0 0 . 0 56.5 56.5
shell 2.00 2.50 359 175 0 89 8 18 37 17 2 4 . 0 48.7 49.9
shell 2.50 3.00 682 253 0 95 22 42 54 25 10 1 . 4 37.1 42.0
shell 3.00 3.50 884 211 0 0 12 47 52 55 11 4 . 30 23.9 33.9
shell 3.50 4.00 1496 299 0 0 0 64 58 53 19 7 . 98 20.0 27.9
shell 4.00 4.50 2411 202 0 0 0 0 28 63 49 12 . 50 8.4 19.9
shell 4.50 5.00 3098 61 0 0 0 0 0 10 13 16 . 22 2.0 13.7
shell 5.00 5.50 3778 2 0 0 0 0 0 0 2 0 . 0 0.1 9.7
shell 5.50 6.00 4407 0 0 0 0 0 0 0 0 0 . 0 0.0 7.2
shell 6.00 6.50 4924 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
shell 6.50 7.00 5514 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5
shell 7.00 7.50 6017 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7
shell 7.50 8.00 6697 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1
shell 8.00 8.50 7160 0 0 0 0 0 0 0 0 0 . 0 0.0 2.6
shell 8.50 9.00 7503 0 0 0 0 0 0 0 0 0 . 0 0.0 2.3
sums . . 54992 1238 0 187 42 178 250 227 106 44 . 204 . .
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 16 0 0.0 -2.0 >sigma
1 2 GLY 3 0 15 0 0.0 -2.0 >sigma
1 3 LYS 7 4 33 1 3.0 -1.8 >sigma
1 4 ILE 6 21 52 15 28.8 0.0 .
1 5 VAL 5 16 45 14 31.1 0.2 .
1 6 LEU 7 13 59 10 16.9 -0.8 .
1 7 ILE 6 12 28 9 32.1 0.2 .
1 8 VAL 5 6 33 3 9.1 -1.3 >sigma
1 9 ASP 4 8 15 5 33.3 0.3 .
1 10 ASP 4 5 17 4 23.5 -0.4 .
1 11 ALA 3 6 10 6 60.0 2.1 >sigma
1 12 THR 4 7 22 5 22.7 -0.4 .
1 13 ASN 6 6 17 4 23.5 -0.4 .
1 14 GLY 3 8 14 6 42.9 1.0 .
1 15 ARG 7 6 14 6 42.9 1.0 .
1 16 GLU 5 8 26 7 26.9 -0.1 .
1 17 ALA 3 7 30 6 20.0 -0.6 .
1 18 VAL 5 22 42 15 35.7 0.5 .
1 19 GLU 5 6 22 6 27.3 -0.1 .
1 20 LYS 7 7 34 6 17.6 -0.8 .
1 21 TYR 6 23 51 20 39.2 0.7 .
1 22 LYS 7 14 32 11 34.4 0.4 .
1 23 GLU 5 5 13 5 38.5 0.7 .
1 24 LEU 7 20 51 16 31.4 0.2 .
1 25 LYS 7 7 18 5 27.8 -0.1 .
1 26 PRO 5 9 48 5 10.4 -1.2 >sigma
1 27 ASP 4 10 20 6 30.0 0.1 .
1 28 ILE 6 14 52 10 19.2 -0.6 .
1 29 VAL 5 15 53 11 20.8 -0.5 .
1 30 THR 4 14 28 11 39.3 0.7 .
1 31 MET 6 11 37 5 13.5 -1.0 >sigma
1 32 ASP 4 9 19 6 31.6 0.2 .
1 33 ILE 6 16 55 9 16.4 -0.8 .
1 34 THR 4 9 21 5 23.8 -0.3 .
1 35 MET 6 5 14 5 35.7 0.5 .
1 36 PRO 5 3 15 3 20.0 -0.6 .
1 37 GLU 5 2 13 2 15.4 -0.9 .
1 38 MET 6 1 14 1 7.1 -1.5 >sigma
1 39 ASN 6 2 15 2 13.3 -1.0 >sigma
1 40 GLY 3 7 16 4 25.0 -0.3 .
1 41 ILE 6 13 49 11 22.4 -0.4 .
1 42 ASP 4 6 19 6 31.6 0.2 .
1 43 ALA 3 8 24 7 29.2 0.0 .
1 44 ILE 6 16 58 13 22.4 -0.4 .
1 45 LYS 7 7 23 7 30.4 0.1 .
1 46 GLU 5 12 29 9 31.0 0.2 .
1 47 ILE 6 27 65 24 36.9 0.6 .
1 48 MET 6 18 42 12 28.6 -0.0 .
1 49 LYS 7 5 15 5 33.3 0.3 .
1 50 ILE 6 19 49 17 34.7 0.4 .
1 51 ASP 4 14 22 13 59.1 2.1 >sigma
1 52 PRO 5 6 15 6 40.0 0.8 .
1 53 ASN 6 6 9 5 55.6 1.8 >sigma
1 54 ALA 3 17 16 12 75.0 3.2 >sigma
1 55 LYS 7 6 22 3 13.6 -1.0 >sigma
1 56 ILE 6 21 54 15 27.8 -0.1 .
1 57 ILE 6 21 56 17 30.4 0.1 .
1 58 VAL 5 16 44 9 20.5 -0.6 .
1 59 CYS 4 11 21 9 42.9 1.0 .
1 60 SER 4 13 22 4 18.2 -0.7 .
1 61 ALA 3 3 21 1 4.8 -1.6 >sigma
1 62 MET 6 0 11 0 0.0 -2.0 >sigma
1 63 GLY 3 0 6 0 0.0 -2.0 >sigma
1 64 GLN 7 0 26 0 0.0 -2.0 >sigma
1 65 GLN 7 2 10 2 20.0 -0.6 .
1 66 ALA 3 4 17 3 17.6 -0.8 .
1 67 MET 6 5 39 5 12.8 -1.1 >sigma
1 68 VAL 5 16 36 14 38.9 0.7 .
1 69 ILE 6 11 33 10 30.3 0.1 .
1 70 GLU 5 9 24 8 33.3 0.3 .
1 71 ALA 3 14 33 13 39.4 0.7 .
1 72 ILE 6 13 33 12 36.4 0.5 .
1 73 LYS 7 7 16 6 37.5 0.6 .
1 74 ALA 3 12 25 11 44.0 1.0 >sigma
1 75 GLY 3 12 14 10 71.4 2.9 >sigma
1 76 ALA 3 19 37 15 40.5 0.8 .
1 77 LYS 7 8 20 6 30.0 0.1 .
1 78 GLY 3 12 19 9 47.4 1.3 >sigma
1 79 PHE 7 16 54 11 20.4 -0.6 .
1 80 ILE 6 21 48 15 31.3 0.2 .
1 81 VAL 5 13 41 9 22.0 -0.5 .
1 82 ASN 6 6 27 4 14.8 -0.9 .
1 83 THR 4 14 26 10 38.5 0.7 .
1 84 ALA 3 5 23 4 17.4 -0.8 .
1 85 ALA 3 15 37 12 32.4 0.3 .
1 86 VAL 5 14 44 14 31.8 0.2 .
1 87 GLU 5 8 22 6 27.3 -0.1 .
1 88 ASN 6 9 20 8 40.0 0.8 .
1 89 PRO 5 8 37 8 21.6 -0.5 .
1 90 SER 4 7 16 6 37.5 0.6 .
1 91 LEU 7 11 40 10 25.0 -0.3 .
1 92 ILE 6 17 69 14 20.3 -0.6 .
1 93 THR 4 12 28 11 39.3 0.7 .
1 94 GLN 7 7 17 6 35.3 0.5 .
1 95 LEU 7 11 55 11 20.0 -0.6 .
1 96 ALA 3 17 26 13 50.0 1.5 >sigma
1 97 GLN 7 6 16 6 37.5 0.6 .
1 98 THR 4 5 19 5 26.3 -0.2 .
1 99 PHE 7 12 30 11 36.7 0.5 .
1 100 GLY 3 8 12 7 58.3 2.0 >sigma
1 101 SER 4 8 19 8 42.1 0.9 .
1 102 GLN 7 5 14 5 35.7 0.5 .
1 103 ALA 3 11 20 8 40.0 0.8 .
1 104 VAL 5 16 52 12 23.1 -0.4 .
1 105 VAL 5 21 50 13 26.0 -0.2 .
1 106 VAL 5 18 49 15 30.6 0.1 .
1 107 ALA 3 14 28 11 39.3 0.7 .
1 108 ILE 6 23 58 20 34.5 0.4 .
1 109 ASP 4 10 29 8 27.6 -0.1 .
1 110 ALA 3 19 35 12 34.3 0.4 .
1 111 LYS 7 16 52 9 17.3 -0.8 .
1 112 ARG 7 10 35 3 8.6 -1.4 >sigma
1 113 VAL 5 14 37 10 27.0 -0.1 .
1 114 ASP 4 4 8 1 12.5 -1.1 >sigma
1 115 GLY 3 4 7 4 57.1 1.9 >sigma
1 116 GLU 5 9 14 6 42.9 1.0 .
1 117 PHE 7 26 62 19 30.6 0.1 .
1 118 MET 6 21 43 12 27.9 -0.1 .
1 119 VAL 5 19 46 11 23.9 -0.3 .
1 120 PHE 7 28 63 20 31.7 0.2 .
1 121 THR 4 16 28 12 42.9 1.0 .
1 122 TYR 6 16 28 12 42.9 1.0 .
1 123 SER 4 4 7 3 42.9 1.0 .
1 124 GLY 3 11 24 8 33.3 0.3 .
1 125 LYS 7 9 14 6 42.9 1.0 .
1 126 LYS 7 12 23 10 43.5 1.0 >sigma
1 127 ASN 6 13 31 10 32.3 0.2 .
1 128 THR 4 14 24 11 45.8 1.2 >sigma
1 129 GLY 3 11 13 7 53.8 1.7 >sigma
1 130 ILE 6 20 33 15 45.5 1.1 >sigma
1 131 LEU 7 14 34 9 26.5 -0.2 .
1 132 LEU 7 23 68 20 29.4 0.0 .
1 133 ARG 7 11 44 7 15.9 -0.9 .
1 134 ASP 4 10 19 6 31.6 0.2 .
1 135 TRP 10 26 72 25 34.7 0.4 .
1 136 VAL 5 13 54 10 18.5 -0.7 .
1 137 VAL 5 10 31 7 22.6 -0.4 .
1 138 GLU 5 8 32 6 18.8 -0.7 .
1 139 VAL 5 16 60 15 25.0 -0.3 .
1 140 GLU 5 20 34 14 41.2 0.9 .
1 141 LYS 7 6 21 5 23.8 -0.3 .
1 142 ARG 7 11 54 8 14.8 -0.9 .
1 143 GLY 3 8 12 7 58.3 2.0 >sigma
1 144 ALA 3 17 35 15 42.9 1.0 .
1 145 GLY 3 11 17 8 47.1 1.3 >sigma
1 146 GLU 5 13 38 9 23.7 -0.3 .
1 147 ILE 6 22 67 15 22.4 -0.4 .
1 148 LEU 7 22 44 20 45.5 1.1 >sigma
1 149 LEU 7 17 59 13 22.0 -0.5 .
1 150 THR 4 13 22 10 45.5 1.1 >sigma
1 151 SER 4 13 24 7 29.2 0.0 .
1 152 ILE 6 24 52 20 38.5 0.7 .
1 153 ASP 4 6 19 5 26.3 -0.2 .
1 154 ARG 7 6 35 4 11.4 -1.2 >sigma
1 155 ASP 4 3 18 3 16.7 -0.8 .
1 156 GLY 3 2 7 2 28.6 -0.0 .
1 157 THR 4 8 16 6 37.5 0.6 .
1 158 LYS 7 3 20 3 15.0 -0.9 .
1 159 SER 4 8 9 7 77.8 3.4 >sigma
1 160 GLY 3 7 17 5 29.4 0.0 .
1 161 TYR 6 22 50 19 38.0 0.6 .
1 162 ASP 4 8 28 5 17.9 -0.7 .
1 163 THR 4 14 28 14 50.0 1.5 >sigma
1 164 GLU 5 5 18 5 27.8 -0.1 .
1 165 MET 6 20 61 17 27.9 -0.1 .
1 166 ILE 6 20 63 19 30.2 0.1 .
1 167 ARG 7 7 22 6 27.3 -0.1 .
1 168 PHE 7 12 47 12 25.5 -0.2 .
1 169 VAL 5 10 58 9 15.5 -0.9 .
1 170 ARG 7 7 44 6 13.6 -1.0 >sigma
1 171 PRO 5 3 22 2 9.1 -1.3 >sigma
1 172 LEU 7 12 49 10 20.4 -0.6 .
1 173 THR 4 12 30 8 26.7 -0.1 .
1 174 THR 4 6 9 4 44.4 1.1 >sigma
1 175 LEU 7 23 47 16 34.0 0.4 .
1 176 PRO 5 6 26 3 11.5 -1.2 >sigma
1 177 ILE 6 14 58 8 13.8 -1.0 >sigma
1 178 ILE 6 20 48 14 29.2 0.0 .
1 179 ALA 3 16 28 12 42.9 1.0 .
1 180 SER 4 16 21 11 52.4 1.6 >sigma
1 181 GLY 3 6 17 4 23.5 -0.4 .
1 182 GLY 3 3 20 3 15.0 -0.9 .
1 183 ALA 3 6 25 5 20.0 -0.6 .
1 184 GLY 3 6 23 6 26.1 -0.2 .
1 185 LYS 7 6 26 6 23.1 -0.4 .
1 186 MET 6 10 42 7 16.7 -0.8 .
1 187 GLU 5 8 18 6 33.3 0.3 .
1 188 HIS 6 9 44 8 18.2 -0.7 .
1 189 PHE 7 20 54 19 35.2 0.4 .
1 190 LEU 7 8 43 8 18.6 -0.7 .
1 191 GLU 5 7 21 7 33.3 0.3 .
1 192 ALA 3 21 34 20 58.8 2.1 >sigma
1 193 PHE 7 19 49 17 34.7 0.4 .
1 194 LEU 7 6 24 6 25.0 -0.3 .
1 195 ALA 3 14 24 13 54.2 1.7 >sigma
1 196 GLY 3 8 14 8 57.1 1.9 >sigma
1 197 ALA 3 19 31 15 48.4 1.3 >sigma
1 198 ASP 4 10 20 6 30.0 0.1 .
1 199 ALA 3 14 29 10 34.5 0.4 .
1 200 ALA 3 12 28 10 35.7 0.5 .
1 201 ALA 3 17 27 12 44.4 1.1 >sigma
1 202 ALA 3 14 26 11 42.3 0.9 .
1 203 ALA 3 6 21 5 23.8 -0.3 .
1 204 SER 4 0 19 0 0.0 -2.0 >sigma
1 205 VAL 5 13 48 11 22.9 -0.4 .
1 206 PHE 7 16 51 14 27.5 -0.1 .
1 207 HIS 6 3 18 3 16.7 -0.8 .
1 208 PHE 7 5 20 5 25.0 -0.3 .
1 209 ARG 7 4 7 4 57.1 1.9 >sigma
1 210 GLU 5 5 21 5 23.8 -0.3 .
1 211 ILE 6 17 57 15 26.3 -0.2 .
1 212 ASP 4 5 12 2 16.7 -0.8 .
1 213 GLY 3 9 15 7 46.7 1.2 >sigma
1 214 ARG 7 8 11 6 54.5 1.8 >sigma
1 215 GLU 5 6 22 4 18.2 -0.7 .
1 216 LEU 7 18 65 16 24.6 -0.3 .
1 217 LYS 7 10 41 8 19.5 -0.6 .
1 218 GLU 5 5 17 5 29.4 0.0 .
1 219 TYR 6 10 33 8 24.2 -0.3 .
1 220 LEU 7 10 47 10 21.3 -0.5 .
1 221 LYS 7 5 15 5 33.3 0.3 .
1 222 LYS 7 4 13 4 30.8 0.1 .
1 223 HIS 6 4 21 4 19.0 -0.7 .
1 224 GLY 3 3 9 3 33.3 0.3 .
1 225 VAL 5 5 30 3 10.0 -1.3 >sigma
1 226 ASN 6 1 6 0 0.0 -2.0 >sigma
1 227 LEU 7 0 9 0 0.0 -2.0 >sigma
1 228 GLU 5 0 10 0 0.0 -2.0 >sigma
1 229 HIS 6 0 7 0 0.0 -2.0 >sigma
1 230 HIS 6 0 7 0 0.0 -2.0 >sigma
1 231 HIS 6 0 8 0 0.0 -2.0 >sigma
1 232 HIS 6 0 8 0 0.0 -2.0 >sigma
1 233 HIS 6 0 8 0 0.0 -2.0 >sigma
1 234 HIS 6 0 4 0 0.0 -2.0 >sigma
stop_
save_