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 |
|
|
450778 |
2rmn   |
11012 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2rmn
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 21
_NOE_completeness_stats.Residue_count 234
_NOE_completeness_stats.Total_atom_count 3592
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1255
_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 12.3
_NOE_completeness_stats.Constraint_unexpanded_count 547
_NOE_completeness_stats.Constraint_count 550
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2780
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 80
_NOE_completeness_stats.Constraint_intraresidue_count 10
_NOE_completeness_stats.Constraint_surplus_count 6
_NOE_completeness_stats.Constraint_observed_count 454
_NOE_completeness_stats.Constraint_expected_count 2774
_NOE_completeness_stats.Constraint_matched_count 340
_NOE_completeness_stats.Constraint_unmatched_count 114
_NOE_completeness_stats.Constraint_exp_nonobs_count 2434
_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 43 955 40 4.2 -1.0 >sigma
medium-range 88 364 57 15.7 0.4 .
long-range 323 1455 243 16.7 0.6 .
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 10 0 0 2 4 2 0 2 0 . 0 23.3 23.3
shell 2.00 2.50 340 47 1 8 15 11 8 2 1 0 . 1 13.8 14.9
shell 2.50 3.00 479 91 0 22 34 7 17 5 1 0 . 5 19.0 17.2
shell 3.00 3.50 706 105 0 1 23 14 29 17 7 4 . 10 14.9 16.1
shell 3.50 4.00 1206 87 0 0 1 14 28 16 15 6 . 7 7.2 12.3
shell 4.00 4.50 1880 60 0 0 0 0 28 9 13 6 . 4 3.2 8.6
shell 4.50 5.00 2656 34 0 0 0 0 0 14 6 5 . 9 1.3 5.9
shell 5.00 5.50 3188 9 0 0 0 0 0 0 4 0 . 5 0.3 4.2
shell 5.50 6.00 3669 7 0 0 0 0 0 0 1 1 . 5 0.2 3.2
shell 6.00 6.50 4175 1 0 0 0 0 0 0 0 0 . 1 0.0 2.5
shell 6.50 7.00 4673 1 0 0 0 0 0 0 0 0 . 1 0.0 2.0
shell 7.00 7.50 5166 0 0 0 0 0 0 0 0 0 . 0 0.0 1.6
shell 7.50 8.00 5582 2 0 0 0 0 0 0 0 0 . 2 0.0 1.3
shell 8.00 8.50 6153 0 0 0 0 0 0 0 0 0 . 0 0.0 1.1
shell 8.50 9.00 6590 0 0 0 0 0 0 0 0 0 . 0 0.0 1.0
sums . . 46506 454 1 31 75 50 112 63 50 22 . 50 . .
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 GLY 3 0 2 0 0.0 -1.0 >sigma
1 2 SER 4 0 6 0 0.0 -1.0 >sigma
1 3 SER 4 0 8 0 0.0 -1.0 >sigma
1 4 THR 4 0 8 0 0.0 -1.0 >sigma
1 5 PHE 7 0 9 0 0.0 -1.0 >sigma
1 6 ASP 4 0 10 0 0.0 -1.0 >sigma
1 7 ALA 3 0 9 0 0.0 -1.0 >sigma
1 8 LEU 7 0 10 0 0.0 -1.0 >sigma
1 9 SER 4 0 12 0 0.0 -1.0 >sigma
1 10 PRO 5 2 8 0 0.0 -1.0 >sigma
1 11 SER 4 0 8 0 0.0 -1.0 >sigma
1 12 PRO 5 0 18 0 0.0 -1.0 >sigma
1 13 ALA 3 0 10 0 0.0 -1.0 >sigma
1 14 ILE 6 6 25 5 20.0 0.9 .
1 15 PRO 5 0 24 0 0.0 -1.0 >sigma
1 16 SER 4 2 10 1 10.0 -0.0 .
1 17 ASN 6 3 19 3 15.8 0.5 .
1 18 THR 4 1 8 1 12.5 0.2 .
1 19 ASP 4 1 11 1 9.1 -0.1 .
1 20 TYR 6 7 27 5 18.5 0.8 .
1 21 PRO 5 5 19 3 15.8 0.5 .
1 22 GLY 3 2 16 1 6.3 -0.4 .
1 23 PRO 5 2 19 2 10.5 0.0 .
1 24 HIS 6 5 31 4 12.9 0.2 .
1 25 SER 4 11 18 9 50.0 3.8 >sigma
1 26 PHE 7 12 67 11 16.4 0.6 .
1 27 ASP 4 5 21 5 23.8 1.3 >sigma
1 28 VAL 5 13 47 10 21.3 1.0 >sigma
1 29 SER 4 2 13 2 15.4 0.5 .
1 30 PHE 7 3 51 0 0.0 -1.0 >sigma
1 31 GLN 7 4 22 0 0.0 -1.0 >sigma
1 32 GLN 7 0 8 0 0.0 -1.0 >sigma
1 33 SER 4 0 8 0 0.0 -1.0 >sigma
1 34 SER 4 0 7 0 0.0 -1.0 >sigma
1 35 THR 4 2 8 0 0.0 -1.0 >sigma
1 36 ALA 3 1 7 1 14.3 0.4 .
1 37 LYS 7 0 7 0 0.0 -1.0 >sigma
1 38 SER 4 0 7 0 0.0 -1.0 >sigma
1 39 ALA 3 6 19 6 31.6 2.1 >sigma
1 40 THR 4 3 28 2 7.1 -0.3 .
1 41 TRP 10 19 59 14 23.7 1.3 >sigma
1 42 THR 4 4 38 4 10.5 0.0 .
1 43 TYR 6 3 48 3 6.3 -0.4 .
1 44 SER 4 2 25 2 8.0 -0.2 .
1 45 THR 4 4 14 3 21.4 1.1 >sigma
1 46 GLU 5 4 17 4 23.5 1.3 >sigma
1 47 LEU 7 7 35 5 14.3 0.4 .
1 48 LYS 7 4 14 4 28.6 1.8 >sigma
1 49 LYS 7 4 42 2 4.8 -0.6 .
1 50 LEU 7 2 59 2 3.4 -0.7 .
1 51 TYR 6 7 59 5 8.5 -0.2 .
1 52 CYS 4 10 28 8 28.6 1.8 >sigma
1 53 GLN 7 3 37 3 8.1 -0.2 .
1 54 ILE 6 7 43 5 11.6 0.1 .
1 55 ALA 3 2 17 2 11.8 0.1 .
1 56 LYS 7 2 36 2 5.6 -0.5 .
1 57 THR 4 6 25 5 20.0 0.9 .
1 58 CYS 4 6 22 3 13.6 0.3 .
1 59 PRO 5 3 29 3 10.3 -0.0 .
1 60 ILE 6 6 47 4 8.5 -0.2 .
1 61 GLN 7 5 27 4 14.8 0.4 .
1 62 ILE 6 9 53 8 15.1 0.4 .
1 63 LYS 7 7 23 5 21.7 1.1 >sigma
1 64 VAL 5 13 40 13 32.5 2.1 >sigma
1 65 MET 6 10 20 10 50.0 3.8 >sigma
1 66 THR 4 7 16 6 37.5 2.6 >sigma
1 67 PRO 5 3 14 2 14.3 0.4 .
1 68 PRO 5 5 37 5 13.5 0.3 .
1 69 PRO 5 9 23 6 26.1 1.5 >sigma
1 70 GLN 7 0 7 0 0.0 -1.0 >sigma
1 71 GLY 3 2 8 1 12.5 0.2 .
1 72 ALA 3 13 28 10 35.7 2.5 >sigma
1 73 VAL 5 12 34 10 29.4 1.8 >sigma
1 74 ILE 6 11 55 9 16.4 0.6 .
1 75 ARG 7 1 39 1 2.6 -0.8 .
1 76 ALA 3 5 26 4 15.4 0.5 .
1 77 MET 6 5 41 3 7.3 -0.3 .
1 78 PRO 5 6 45 5 11.1 0.1 .
1 79 VAL 5 8 43 7 16.3 0.6 .
1 80 TYR 6 7 58 5 8.6 -0.2 .
1 81 LYS 7 3 40 3 7.5 -0.3 .
1 82 LYS 7 0 24 0 0.0 -1.0 >sigma
1 83 ALA 3 5 17 4 23.5 1.3 >sigma
1 84 GLU 5 2 14 1 7.1 -0.3 .
1 85 HIS 6 5 32 1 3.1 -0.7 .
1 86 VAL 5 11 44 8 18.2 0.7 .
1 87 THR 4 4 21 4 19.0 0.8 .
1 88 GLU 5 1 16 1 6.3 -0.4 .
1 89 VAL 5 6 28 5 17.9 0.7 .
1 90 VAL 5 4 38 3 7.9 -0.3 .
1 91 LYS 7 2 19 1 5.3 -0.5 .
1 92 ARG 7 1 36 0 0.0 -1.0 >sigma
1 93 CYS 4 0 26 0 0.0 -1.0 >sigma
1 94 PRO 5 0 17 0 0.0 -1.0 >sigma
1 95 ASN 6 0 25 0 0.0 -1.0 >sigma
1 96 HIS 6 0 26 0 0.0 -1.0 >sigma
1 97 GLU 5 1 31 0 0.0 -1.0 >sigma
1 98 LEU 7 0 15 0 0.0 -1.0 >sigma
1 99 SER 4 0 10 0 0.0 -1.0 >sigma
1 100 ARG 7 0 6 0 0.0 -1.0 >sigma
1 101 GLU 5 1 11 0 0.0 -1.0 >sigma
1 102 PHE 7 1 11 1 9.1 -0.1 .
1 103 ASN 6 3 16 1 6.3 -0.4 .
1 104 GLU 5 0 12 0 0.0 -1.0 >sigma
1 105 GLY 3 0 7 0 0.0 -1.0 >sigma
1 106 GLN 7 2 15 1 6.7 -0.4 .
1 107 ILE 6 1 14 0 0.0 -1.0 >sigma
1 108 ALA 3 2 23 2 8.7 -0.2 .
1 109 PRO 5 2 23 2 8.7 -0.2 .
1 110 PRO 5 0 22 0 0.0 -1.0 >sigma
1 111 SER 4 0 19 0 0.0 -1.0 >sigma
1 112 HIS 6 0 22 0 0.0 -1.0 >sigma
1 113 LEU 7 2 45 2 4.4 -0.6 .
1 114 ILE 6 8 52 7 13.5 0.3 .
1 115 ARG 7 3 42 3 7.1 -0.3 .
1 116 VAL 5 21 46 14 30.4 1.9 >sigma
1 117 GLU 5 7 25 4 16.0 0.5 .
1 118 GLY 3 2 9 1 11.1 0.1 .
1 119 ASN 6 13 29 9 31.0 2.0 >sigma
1 120 SER 4 2 9 1 11.1 0.1 .
1 121 HIS 6 2 16 2 12.5 0.2 .
1 122 ALA 3 15 28 11 39.3 2.8 >sigma
1 123 GLN 7 5 14 3 21.4 1.1 >sigma
1 124 TYR 6 3 42 3 7.1 -0.3 .
1 125 VAL 5 1 22 1 4.5 -0.6 .
1 126 GLU 5 2 15 1 6.7 -0.4 .
1 127 ASP 4 7 22 6 27.3 1.6 >sigma
1 128 PRO 5 0 12 0 0.0 -1.0 >sigma
1 129 ILE 6 3 22 1 4.5 -0.6 .
1 130 THR 4 4 22 2 9.1 -0.1 .
1 131 GLY 3 4 11 2 18.2 0.7 .
1 132 ARG 7 10 55 9 16.4 0.6 .
1 133 GLN 7 1 21 1 4.8 -0.6 .
1 134 SER 4 2 25 1 4.0 -0.6 .
1 135 VAL 5 10 49 8 16.3 0.6 .
1 136 LEU 7 6 44 5 11.4 0.1 .
1 137 VAL 5 10 44 8 18.2 0.7 .
1 138 PRO 5 3 22 3 13.6 0.3 .
1 139 TYR 6 11 49 8 16.3 0.6 .
1 140 GLU 5 1 14 1 7.1 -0.3 .
1 141 PRO 5 0 10 0 0.0 -1.0 >sigma
1 142 PRO 5 4 21 2 9.5 -0.1 .
1 143 GLN 7 6 24 3 12.5 0.2 .
1 144 VAL 5 2 10 1 10.0 -0.0 .
1 145 GLY 3 0 7 0 0.0 -1.0 >sigma
1 146 THR 4 9 18 6 33.3 2.2 >sigma
1 147 GLU 5 1 11 1 9.1 -0.1 .
1 148 PHE 7 5 31 3 9.7 -0.1 .
1 149 THR 4 6 30 4 13.3 0.3 .
1 150 THR 4 3 28 3 10.7 0.0 .
1 151 VAL 5 9 29 5 17.2 0.7 .
1 152 LEU 7 11 38 8 21.1 1.0 >sigma
1 153 TYR 6 14 43 9 20.9 1.0 >sigma
1 154 ASN 6 8 32 6 18.8 0.8 .
1 155 PHE 7 2 44 2 4.5 -0.6 .
1 156 MET 6 1 40 1 2.5 -0.8 .
1 157 CYS 4 6 18 6 33.3 2.2 >sigma
1 158 ASN 6 9 33 5 15.2 0.5 .
1 159 SER 4 5 21 4 19.0 0.8 .
1 160 SER 4 4 12 3 25.0 1.4 >sigma
1 161 CYS 4 5 12 2 16.7 0.6 .
1 162 VAL 5 1 16 1 6.3 -0.4 .
1 163 GLY 3 0 20 0 0.0 -1.0 >sigma
1 164 GLY 3 4 18 2 11.1 0.1 .
1 165 MET 6 2 38 1 2.6 -0.8 .
1 166 ASN 6 5 32 3 9.4 -0.1 .
1 167 ARG 7 3 14 1 7.1 -0.3 .
1 168 ARG 7 0 27 0 0.0 -1.0 >sigma
1 169 PRO 5 0 16 0 0.0 -1.0 >sigma
1 170 ILE 6 5 48 5 10.4 -0.0 .
1 171 LEU 7 11 49 10 20.4 1.0 .
1 172 ILE 6 7 54 7 13.0 0.2 .
1 173 ILE 6 6 38 5 13.2 0.3 .
1 174 VAL 5 10 41 8 19.5 0.9 .
1 175 THR 4 3 29 3 10.3 -0.0 .
1 176 LEU 7 14 69 9 13.0 0.2 .
1 177 GLU 5 8 39 7 17.9 0.7 .
1 178 THR 4 14 27 10 37.0 2.6 >sigma
1 179 ARG 7 7 15 4 26.7 1.6 >sigma
1 180 ASP 4 1 11 1 9.1 -0.1 .
1 181 GLY 3 3 7 2 28.6 1.8 >sigma
1 182 GLN 7 2 13 2 15.4 0.5 .
1 183 VAL 5 2 22 2 9.1 -0.1 .
1 184 LEU 7 13 46 11 23.9 1.3 >sigma
1 185 GLY 3 0 23 0 0.0 -1.0 >sigma
1 186 ARG 7 11 39 8 20.5 1.0 .
1 187 ARG 7 11 48 9 18.8 0.8 .
1 188 CYS 4 2 21 2 9.5 -0.1 .
1 189 PHE 7 2 54 2 3.7 -0.7 .
1 190 GLU 5 3 32 2 6.3 -0.4 .
1 191 ALA 3 2 31 2 6.5 -0.4 .
1 192 ARG 7 3 27 2 7.4 -0.3 .
1 193 ILE 6 9 45 6 13.3 0.3 .
1 194 CYS 4 4 16 3 18.8 0.8 .
1 195 ALA 3 0 10 0 0.0 -1.0 >sigma
1 196 CYS 4 3 21 2 9.5 -0.1 .
1 197 PRO 5 12 45 11 24.4 1.4 >sigma
1 198 GLY 3 8 19 6 31.6 2.1 >sigma
1 199 ARG 7 4 23 2 8.7 -0.2 .
1 200 ASP 4 5 21 5 23.8 1.3 >sigma
1 201 ARG 7 4 42 2 4.8 -0.6 .
1 202 LYS 7 3 21 2 9.5 -0.1 .
1 203 ALA 3 5 17 4 23.5 1.3 >sigma
1 204 ASP 4 5 16 3 18.8 0.8 .
1 205 GLU 5 4 20 2 10.0 -0.0 .
1 206 ASP 4 5 14 3 21.4 1.1 >sigma
1 207 SER 4 3 18 2 11.1 0.1 .
1 208 ILE 6 6 29 4 13.8 0.3 .
1 209 ARG 7 2 18 2 11.1 0.1 .
1 210 LYS 7 3 14 1 7.1 -0.3 .
1 211 GLN 7 1 15 1 6.7 -0.4 .
1 212 GLN 7 1 17 0 0.0 -1.0 >sigma
1 213 VAL 5 0 5 0 0.0 -1.0 >sigma
1 214 SER 4 0 4 0 0.0 -1.0 >sigma
1 215 ASP 4 0 4 0 0.0 -1.0 >sigma
1 216 SER 4 0 5 0 0.0 -1.0 >sigma
1 217 THR 4 0 7 0 0.0 -1.0 >sigma
1 218 LYS 7 0 9 0 0.0 -1.0 >sigma
1 219 ASN 6 0 9 0 0.0 -1.0 >sigma
1 220 GLY 3 0 7 0 0.0 -1.0 >sigma
1 221 ASP 4 0 6 0 0.0 -1.0 >sigma
1 222 ALA 3 0 5 0 0.0 -1.0 >sigma
1 223 PHE 7 0 7 0 0.0 -1.0 >sigma
1 224 ARG 7 0 10 0 0.0 -1.0 >sigma
1 225 GLN 7 0 10 0 0.0 -1.0 >sigma
1 226 ASN 6 0 8 0 0.0 -1.0 >sigma
1 227 THR 4 0 7 0 0.0 -1.0 >sigma
1 228 HIS 6 0 8 0 0.0 -1.0 >sigma
1 229 GLY 3 0 7 0 0.0 -1.0 >sigma
1 230 ILE 6 0 7 0 0.0 -1.0 >sigma
1 231 GLN 7 0 9 0 0.0 -1.0 >sigma
1 232 MET 6 0 10 0 0.0 -1.0 >sigma
1 233 THR 4 0 5 0 0.0 -1.0 >sigma
stop_
save_
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