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 |
|
|
390697 |
1oo9   |
5154 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1oo9
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 47
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 0.408
_Distance_constraint_stats_list.Viol_max 0.271
_Distance_constraint_stats_list.Viol_rms 0.0441
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0087
_Distance_constraint_stats_list.Viol_average_violations_only 0.2038
_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 80 ASN 0.000 0.000 . 0 "[ ]"
1 81 VAL 0.000 0.000 . 0 "[ ]"
1 82 LEU 0.000 0.000 . 0 "[ ]"
1 83 ALA 0.000 0.000 . 0 "[ ]"
1 84 HIS 0.000 0.000 . 0 "[ ]"
1 85 ALA 0.000 0.000 . 0 "[ ]"
1 86 TYR 0.000 0.000 . 0 "[ ]"
1 87 ALA 0.000 0.000 . 0 "[ ]"
1 116 VAL 0.000 0.000 . 0 "[ ]"
1 119 HIS 0.000 0.000 . 0 "[ ]"
1 120 GLU 0.000 0.000 . 0 "[ ]"
1 124 SER 0.000 0.000 . 0 "[ ]"
1 140 LEU 0.000 0.000 . 0 "[ ]"
1 141 TYR 0.408 0.271 1 0 "[ ]"
2 2 THR 0.000 0.000 . 0 "[ ]"
2 3 CYS 0.137 0.137 1 0 "[ ]"
2 4 VAL 0.271 0.271 1 0 "[ ]"
2 6 PRO 0.000 0.000 . 0 "[ ]"
2 66 MET 0.000 0.000 . 0 "[ ]"
2 68 SER 0.000 0.000 . 0 "[ ]"
2 69 VAL 0.000 0.000 . 0 "[ ]"
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 80 ASN H 2 4 VAL HB 4.000 . 6.000 5.965 5.965 5.965 . 0 0 "[ ]" 1
2 1 80 ASN H 2 4 VAL QG 4.000 . 5.500 2.956 2.956 2.956 . 0 0 "[ ]" 1
3 1 80 ASN H 2 6 PRO HA 4.000 . 6.500 5.065 5.065 5.065 . 0 0 "[ ]" 1
4 1 80 ASN HA 2 4 VAL H 4.000 . 6.000 4.093 4.093 4.093 . 0 0 "[ ]" 1
5 1 80 ASN QB 2 4 VAL H 4.000 . 6.000 5.549 5.549 5.549 . 0 0 "[ ]" 1
6 1 81 VAL H 2 3 CYS QB 4.000 . 6.000 4.208 4.208 4.208 . 0 0 "[ ]" 1
7 1 81 VAL H 2 4 VAL QG 4.000 . 6.500 5.214 5.214 5.214 . 0 0 "[ ]" 1
8 1 81 VAL HA 2 2 THR H 4.000 . 5.500 5.422 5.422 5.422 . 0 0 "[ ]" 1
9 1 81 VAL HA 2 3 CYS H 4.000 . 6.500 5.641 5.641 5.641 . 0 0 "[ ]" 1
10 1 81 VAL HA 2 4 VAL H 4.000 . 5.500 4.322 4.322 4.322 . 0 0 "[ ]" 1
11 1 81 VAL QG 2 3 CYS H 4.000 . 5.500 5.305 5.305 5.305 . 0 0 "[ ]" 1
12 1 81 VAL QG 2 4 VAL H 4.000 . 6.500 5.024 5.024 5.024 . 0 0 "[ ]" 1
13 1 82 LEU H 2 2 THR H 4.000 . 5.500 4.675 4.675 4.675 . 0 0 "[ ]" 1
14 1 82 LEU H 2 4 VAL H 4.000 . 5.500 3.885 3.885 3.885 . 0 0 "[ ]" 1
15 1 82 LEU QB 2 3 CYS H 4.000 . 6.500 4.839 4.839 4.839 . 0 0 "[ ]" 1
16 1 82 LEU QB 2 4 VAL H 4.000 . 6.500 4.088 4.088 4.088 . 0 0 "[ ]" 1
17 1 82 LEU QD 2 2 THR H 4.000 . 6.500 5.286 5.286 5.286 . 0 0 "[ ]" 1
18 1 82 LEU QD 2 4 VAL H 4.000 . 5.500 2.126 2.126 2.126 . 0 0 "[ ]" 1
19 1 83 ALA H 2 2 THR H 3.000 . 5.000 3.460 3.460 3.460 . 0 0 "[ ]" 1
20 1 83 ALA H 2 2 THR HG1 4.000 . 6.000 3.281 3.281 3.281 . 0 0 "[ ]" 1
21 1 83 ALA H 2 3 CYS HA 4.000 . 6.500 4.481 4.481 4.481 . 0 0 "[ ]" 1
22 1 83 ALA H 2 4 VAL H 4.000 . 6.500 6.172 6.172 6.172 . 0 0 "[ ]" 1
23 1 83 ALA MB 2 2 THR H 4.000 . 5.500 3.720 3.720 3.720 . 0 0 "[ ]" 1
24 1 84 HIS HA 2 2 THR H 4.000 . 6.500 3.830 3.830 3.830 . 0 0 "[ ]" 1
25 1 84 HIS QB 2 2 THR H 4.000 . 6.500 4.793 4.793 4.793 . 0 0 "[ ]" 1
26 1 85 ALA H 1 86 TYR H 4.000 . 6.000 4.455 4.455 4.455 . 0 0 "[ ]" 1
27 1 85 ALA H 2 68 SER HA 4.000 . 6.000 4.800 4.800 4.800 . 0 0 "[ ]" 1
28 1 85 ALA H 2 68 SER QB 4.000 . 5.500 4.045 4.045 4.045 . 0 0 "[ ]" 1
29 1 85 ALA H 2 69 VAL HA 4.000 . 5.500 3.188 3.188 3.188 . 0 0 "[ ]" 1
30 1 85 ALA H 2 69 VAL HB 4.000 . 6.500 4.542 4.542 4.542 . 0 0 "[ ]" 1
31 1 85 ALA H 2 69 VAL QG 4.000 . 6.000 3.341 3.341 3.341 . 0 0 "[ ]" 1
32 1 86 TYR H 2 68 SER QB 4.000 . 6.000 5.268 5.268 5.268 . 0 0 "[ ]" 1
33 1 87 ALA H 2 66 MET QB 4.000 . 6.000 5.952 5.952 5.952 . 0 0 "[ ]" 1
34 1 87 ALA H 2 69 VAL QG 4.000 . 6.000 5.582 5.582 5.582 . 0 0 "[ ]" 1
35 1 116 VAL HA 2 2 THR H 4.000 . 6.500 6.377 6.377 6.377 . 0 0 "[ ]" 1
36 1 119 HIS HD2 2 2 THR H 4.000 . 6.000 4.678 4.678 4.678 . 0 0 "[ ]" 1
37 1 119 HIS HE1 2 3 CYS H 4.000 . 6.500 5.919 5.919 5.919 . 0 0 "[ ]" 1
38 1 120 GLU HA 2 2 THR H 4.000 . 6.500 5.886 5.886 5.886 . 0 0 "[ ]" 1
39 1 124 SER H 2 68 SER QB 4.000 . 6.500 5.701 5.701 5.701 . 0 0 "[ ]" 1
40 1 140 LEU QD 2 3 CYS H 4.000 . 6.000 3.718 3.718 3.718 . 0 0 "[ ]" 1
41 1 141 TYR HA 2 3 CYS H 4.000 . 5.500 4.470 4.470 4.470 . 0 0 "[ ]" 1
42 1 141 TYR HA 2 4 VAL H 4.000 . 6.000 6.271 6.271 6.271 0.271 1 0 "[ ]" 1
43 1 141 TYR QB 2 4 VAL H 4.000 . 6.000 3.571 3.571 3.571 . 0 0 "[ ]" 1
44 1 141 TYR QD 2 4 VAL H 4.000 . 6.500 5.035 5.035 5.035 . 0 0 "[ ]" 1
45 1 141 TYR HD1 2 3 CYS H 4.000 . 5.500 5.637 5.637 5.637 0.137 1 0 "[ ]" 1
46 2 2 THR H 2 3 CYS H 4.000 . 5.500 4.403 4.403 4.403 . 0 0 "[ ]" 1
47 2 3 CYS H 2 4 VAL H 4.000 . 6.500 4.358 4.358 4.358 . 0 0 "[ ]" 1
stop_
save_
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