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 |
|
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628153 |
5mf8   |
34066 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5mf8
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 36
_Distance_constraint_stats_list.Viol_count 133
_Distance_constraint_stats_list.Viol_total 134.982
_Distance_constraint_stats_list.Viol_max 0.168
_Distance_constraint_stats_list.Viol_rms 0.0242
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0094
_Distance_constraint_stats_list.Viol_average_violations_only 0.0507
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ILE 0.676 0.064 4 0 "[ . 1 . 2]"
1 5 ILE 1.064 0.053 7 0 "[ . 1 . 2]"
1 7 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 LEU 3.179 0.168 7 0 "[ . 1 . 2]"
1 9 LEU 2.567 0.122 13 0 "[ . 1 . 2]"
1 11 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 DCL 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 ASN H 1 3 ASN HB2 . . 3.670 2.180 2.084 2.351 . 0 0 "[ . 1 . 2]" 1
2 1 3 ASN H 1 3 ASN QB . . 3.200 2.146 2.065 2.306 . 0 0 "[ . 1 . 2]" 1
3 1 3 ASN H 1 3 ASN HB3 . . 3.670 3.286 2.819 3.580 . 0 0 "[ . 1 . 2]" 1
4 1 3 ASN QB 1 4 ILE H . . 3.460 3.029 2.174 3.112 . 0 0 "[ . 1 . 2]" 1
5 1 3 ASN HB2 1 4 ILE H . . 3.950 3.449 3.151 3.909 . 0 0 "[ . 1 . 2]" 1
6 1 3 ASN HB3 1 4 ILE H . . 3.950 3.471 2.207 3.937 . 0 0 "[ . 1 . 2]" 1
7 1 4 ILE H 1 4 ILE HB . . 3.050 2.554 2.501 2.622 . 0 0 "[ . 1 . 2]" 1
8 1 4 ILE H 1 4 ILE HG12 . . 3.830 3.728 3.545 3.894 0.064 4 0 "[ . 1 . 2]" 1
9 1 4 ILE H 1 4 ILE HG13 . . 3.830 2.597 2.283 2.961 . 0 0 "[ . 1 . 2]" 1
10 1 4 ILE H 1 5 ILE H . . 2.770 2.322 2.217 2.427 . 0 0 "[ . 1 . 2]" 1
11 1 4 ILE HA 1 4 ILE QG . . 2.380 2.405 2.390 2.420 0.040 7 0 "[ . 1 . 2]" 1
12 1 4 ILE HB 1 5 ILE H . . 3.270 2.882 2.700 3.076 . 0 0 "[ . 1 . 2]" 1
13 1 5 ILE H 1 5 ILE HB . . 3.140 2.522 2.495 2.577 . 0 0 "[ . 1 . 2]" 1
14 1 5 ILE H 1 5 ILE QG . . 3.600 2.158 2.066 2.220 . 0 0 "[ . 1 . 2]" 1
15 1 5 ILE H 1 7 PRO QD . . 4.610 3.439 3.366 3.481 . 0 0 "[ . 1 . 2]" 1
16 1 5 ILE HA 1 7 PRO QD . . 4.610 3.878 3.833 3.962 . 0 0 "[ . 1 . 2]" 1
17 1 5 ILE HA 1 9 LEU H . . 4.070 4.106 4.063 4.123 0.053 7 0 "[ . 1 . 2]" 1
18 1 5 ILE HB 1 5 ILE QG . . 2.310 2.253 2.187 2.352 0.042 16 0 "[ . 1 . 2]" 1
19 1 7 PRO QD 1 8 LEU H . . 3.760 2.639 2.609 2.721 . 0 0 "[ . 1 . 2]" 1
20 1 8 LEU H 1 8 LEU HB2 . . 3.610 2.334 2.221 2.402 . 0 0 "[ . 1 . 2]" 1
21 1 8 LEU H 1 8 LEU QB . . 2.850 2.304 2.198 2.367 . 0 0 "[ . 1 . 2]" 1
22 1 8 LEU H 1 8 LEU HB3 . . 3.610 3.559 3.511 3.576 . 0 0 "[ . 1 . 2]" 1
23 1 8 LEU H 1 8 LEU HG . . 3.330 2.608 2.401 3.137 . 0 0 "[ . 1 . 2]" 1
24 1 8 LEU H 1 9 LEU H . . 2.830 2.540 2.263 2.612 . 0 0 "[ . 1 . 2]" 1
25 1 8 LEU HA 1 8 LEU HB2 . . 2.960 3.003 2.978 3.011 0.051 20 0 "[ . 1 . 2]" 1
26 1 8 LEU HA 1 8 LEU QB . . 2.300 2.416 2.390 2.468 0.168 7 0 "[ . 1 . 2]" 1
27 1 8 LEU HA 1 8 LEU HB3 . . 2.960 2.548 2.508 2.635 . 0 0 "[ . 1 . 2]" 1
28 1 8 LEU HA 1 8 LEU HG . . 3.210 2.940 2.791 3.037 . 0 0 "[ . 1 . 2]" 1
29 1 8 LEU QB 1 9 LEU H . . 3.380 3.046 2.719 3.117 . 0 0 "[ . 1 . 2]" 1
30 1 9 LEU H 1 9 LEU QB . . 2.900 2.267 2.174 2.719 . 0 0 "[ . 1 . 2]" 1
31 1 9 LEU HA 1 9 LEU HB2 . . 2.960 2.486 2.336 3.002 0.042 13 0 "[ . 1 . 2]" 1
32 1 9 LEU HA 1 9 LEU QB . . 2.300 2.333 2.249 2.422 0.122 13 0 "[ . 1 . 2]" 1
33 1 9 LEU HA 1 9 LEU HB3 . . 2.960 2.956 2.325 3.016 0.056 5 0 "[ . 1 . 2]" 1
34 1 9 LEU HA 1 9 LEU QD . . 4.260 2.374 1.932 3.120 . 0 0 "[ . 1 . 2]" 1
35 1 9 LEU HA 1 11 PRO QD . . 4.330 3.861 3.218 3.935 . 0 0 "[ . 1 . 2]" 1
36 1 9 LEU HA 1 12 DCL HB1 . . 4.070 2.912 1.958 3.906 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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