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 |
|
|
578454 |
2m9h   |
19294 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m9h
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 77
_Distance_constraint_stats_list.Viol_count 17
_Distance_constraint_stats_list.Viol_total 22.315
_Distance_constraint_stats_list.Viol_max 0.139
_Distance_constraint_stats_list.Viol_rms 0.0082
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0656
_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 23 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 ILE 0.024 0.024 9 0 "[ . 1 . 2]"
1 34 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 LEU 0.021 0.012 9 0 "[ . 1 . 2]"
1 38 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 GLN 1.071 0.139 4 0 "[ . 1 . 2]"
1 49 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 ILE 0.045 0.024 9 0 "[ . 1 . 2]"
1 51 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 64 VAL 1.071 0.139 4 0 "[ . 1 . 2]"
1 66 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 ASP 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 23 TYR HA 1 24 LYS HA 5.000 . 6.000 4.656 4.340 5.367 . 0 0 "[ . 1 . 2]" 1
2 1 26 SER HA 1 27 ALA MB 5.000 . 6.500 4.106 3.733 4.741 . 0 0 "[ . 1 . 2]" 1
3 1 26 SER QB 1 27 ALA MB 5.000 . 7.500 3.866 3.565 4.229 . 0 0 "[ . 1 . 2]" 1
4 1 27 ALA HA 1 30 ASP QB 5.000 . 6.000 3.567 2.429 5.413 . 0 0 "[ . 1 . 2]" 1
5 1 27 ALA MB 1 28 SER HA 5.000 . 6.500 4.027 3.827 4.811 . 0 0 "[ . 1 . 2]" 1
6 1 28 SER HA 1 31 GLU QB 5.000 . 5.000 2.633 2.314 2.998 . 0 0 "[ . 1 . 2]" 1
7 1 28 SER QB 1 57 VAL QG 5.000 . 7.500 3.473 2.458 4.557 . 0 0 "[ . 1 . 2]" 1
8 1 29 GLU HA 1 32 ALA MB 5.000 . 5.000 2.684 2.385 2.947 . 0 0 "[ . 1 . 2]" 1
9 1 29 GLU HA 1 57 VAL QG 5.000 . 7.500 2.763 2.073 3.922 . 0 0 "[ . 1 . 2]" 1
10 1 29 GLU HA 1 57 VAL MG2 5.000 . 7.000 3.764 2.165 5.229 . 0 0 "[ . 1 . 2]" 1
11 1 29 GLU HA 1 58 TRP HA 5.000 . 7.000 5.911 4.854 6.509 . 0 0 "[ . 1 . 2]" 1
12 1 29 GLU QB 1 57 VAL QG 5.000 . 7.500 3.246 2.282 4.425 . 0 0 "[ . 1 . 2]" 1
13 1 29 GLU QB 1 58 TRP HA 5.000 . 7.000 4.425 3.010 5.359 . 0 0 "[ . 1 . 2]" 1
14 1 29 GLU QG 1 57 VAL MG1 5.000 . 7.500 4.430 1.951 5.570 . 0 0 "[ . 1 . 2]" 1
15 1 29 GLU QG 1 57 VAL QG 5.000 . 7.500 3.828 1.948 4.971 . 0 0 "[ . 1 . 2]" 1
16 1 29 GLU QG 1 58 TRP HA 5.000 . 7.000 4.839 2.167 5.795 . 0 0 "[ . 1 . 2]" 1
17 1 30 ASP HA 1 33 ILE HB 5.000 . 5.000 3.345 2.947 3.653 . 0 0 "[ . 1 . 2]" 1
18 1 30 ASP HA 1 33 ILE MG 5.000 . 6.500 4.458 3.593 4.731 . 0 0 "[ . 1 . 2]" 1
19 1 30 ASP HA 1 34 ILE MG 5.000 . 6.500 4.183 3.798 4.741 . 0 0 "[ . 1 . 2]" 1
20 1 31 GLU HA 1 34 ILE HB 5.000 . 5.000 4.478 3.867 4.747 . 0 0 "[ . 1 . 2]" 1
21 1 31 GLU HA 1 34 ILE MD 5.000 . 7.000 2.743 1.928 5.429 . 0 0 "[ . 1 . 2]" 1
22 1 32 ALA HA 1 33 ILE HA 5.000 . 5.500 4.729 4.701 4.778 . 0 0 "[ . 1 . 2]" 1
23 1 32 ALA HA 1 35 LYS QB 5.000 . 5.000 2.860 2.546 3.768 . 0 0 "[ . 1 . 2]" 1
24 1 32 ALA HA 1 35 LYS QG 5.000 . 6.500 4.269 1.853 5.023 . 0 0 "[ . 1 . 2]" 1
25 1 32 ALA MB 1 33 ILE MG 5.000 . 7.500 4.801 4.670 5.005 . 0 0 "[ . 1 . 2]" 1
26 1 32 ALA MB 1 54 TYR QB 5.000 . 7.500 2.546 1.819 4.196 . 0 0 "[ . 1 . 2]" 1
27 1 32 ALA MB 1 57 VAL HB 5.000 . 7.500 3.968 3.607 4.332 . 0 0 "[ . 1 . 2]" 1
28 1 32 ALA MB 1 57 VAL QG 5.000 . 7.500 2.605 2.055 3.227 . 0 0 "[ . 1 . 2]" 1
29 1 32 ALA MB 1 57 VAL MG2 5.000 . 7.500 2.913 2.176 3.592 . 0 0 "[ . 1 . 2]" 1
30 1 33 ILE HA 1 50 ILE MD 5.000 . 7.000 2.256 1.826 3.120 . 0 0 "[ . 1 . 2]" 1
31 1 33 ILE HA 1 50 ILE MG 5.000 . 7.000 3.115 1.776 3.718 0.024 9 0 "[ . 1 . 2]" 1
32 1 33 ILE HB 1 34 ILE MG 5.000 . 6.500 3.409 3.059 4.117 . 0 0 "[ . 1 . 2]" 1
33 1 33 ILE HG13 1 50 ILE MD 5.000 . 7.000 4.751 4.256 5.675 . 0 0 "[ . 1 . 2]" 1
34 1 33 ILE MG 1 34 ILE MG 5.000 . 7.000 4.087 2.490 4.758 . 0 0 "[ . 1 . 2]" 1
35 1 33 ILE MG 1 36 GLY QA 5.000 . 6.500 4.444 4.337 4.548 . 0 0 "[ . 1 . 2]" 1
36 1 33 ILE MG 1 50 ILE MD 5.000 . 7.000 2.879 2.327 4.518 . 0 0 "[ . 1 . 2]" 1
37 1 34 ILE MG 1 35 LYS HA 5.000 . 6.500 5.111 3.309 5.443 . 0 0 "[ . 1 . 2]" 1
38 1 35 LYS HA 1 38 ALA MB 5.000 . 5.000 2.663 2.250 3.180 . 0 0 "[ . 1 . 2]" 1
39 1 36 GLY QA 1 39 ARG QB 5.000 . 5.000 3.160 2.397 3.558 . 0 0 "[ . 1 . 2]" 1
40 1 36 GLY QA 1 50 ILE MD 5.000 . 6.500 2.126 1.918 2.626 . 0 0 "[ . 1 . 2]" 1
41 1 37 LEU HA 1 50 ILE MD 5.000 . 6.500 4.607 2.148 5.319 . 0 0 "[ . 1 . 2]" 1
42 1 37 LEU QD 1 50 ILE MD 5.000 . 7.000 3.384 1.788 3.955 0.012 9 0 "[ . 1 . 2]" 1
43 1 37 LEU MD1 1 50 ILE MD 5.000 . 7.000 3.585 1.791 4.707 0.009 9 0 "[ . 1 . 2]" 1
44 1 38 ALA HA 1 41 THR MG 5.000 . 6.500 3.972 3.377 4.175 . 0 0 "[ . 1 . 2]" 1
45 1 41 THR HA 1 43 GLY QA 5.000 . 6.000 5.176 4.888 5.396 . 0 0 "[ . 1 . 2]" 1
46 1 46 ARG HA 1 49 GLN QB 5.000 . 5.000 2.643 2.282 2.882 . 0 0 "[ . 1 . 2]" 1
47 1 47 PHE HA 1 50 ILE HB 5.000 . 5.000 3.912 3.109 4.114 . 0 0 "[ . 1 . 2]" 1
48 1 47 PHE HA 1 50 ILE MD 5.000 . 6.500 4.674 2.304 5.308 . 0 0 "[ . 1 . 2]" 1
49 1 47 PHE QB 1 64 VAL QG 5.000 . 7.500 3.847 3.331 4.531 . 0 0 "[ . 1 . 2]" 1
50 1 47 PHE QB 1 64 VAL MG2 5.000 . 7.500 5.069 4.094 5.484 . 0 0 "[ . 1 . 2]" 1
51 1 48 GLN HA 1 51 TYR QB 5.000 . 5.000 2.576 2.350 2.824 . 0 0 "[ . 1 . 2]" 1
52 1 48 GLN HA 1 64 VAL QG 5.000 . 7.500 2.482 2.085 2.902 . 0 0 "[ . 1 . 2]" 1
53 1 48 GLN HA 1 64 VAL MG2 5.000 . 6.500 2.724 2.113 3.231 . 0 0 "[ . 1 . 2]" 1
54 1 48 GLN QB 1 64 VAL QG 5.000 . 7.000 2.532 1.708 3.448 0.092 1 0 "[ . 1 . 2]" 1
55 1 48 GLN QB 1 64 VAL MG2 5.000 . 7.000 2.894 1.855 3.893 . 0 0 "[ . 1 . 2]" 1
56 1 48 GLN QG 1 64 VAL MG1 5.000 . 7.000 2.716 1.839 4.402 . 0 0 "[ . 1 . 2]" 1
57 1 48 GLN QG 1 64 VAL QG 5.000 . 7.000 2.177 1.661 3.577 0.139 4 0 "[ . 1 . 2]" 1
58 1 48 GLN QG 1 64 VAL MG2 5.000 . 7.000 2.486 1.712 4.176 0.088 3 0 "[ . 1 . 2]" 1
59 1 49 GLN HA 1 52 TYR QB 5.000 . 5.000 2.957 2.703 3.341 . 0 0 "[ . 1 . 2]" 1
60 1 50 ILE HA 1 53 ALA MB 5.000 . 5.000 2.509 2.083 2.860 . 0 0 "[ . 1 . 2]" 1
61 1 50 ILE MG 1 51 TYR HA 5.000 . 6.500 3.015 2.845 3.584 . 0 0 "[ . 1 . 2]" 1
62 1 50 ILE MG 1 67 LEU QD 5.000 . 7.000 3.083 2.529 4.125 . 0 0 "[ . 1 . 2]" 1
63 1 51 TYR HA 1 67 LEU QD 5.000 . 7.500 2.957 2.433 3.553 . 0 0 "[ . 1 . 2]" 1
64 1 51 TYR HA 1 67 LEU MD2 5.000 . 6.500 2.980 2.440 3.586 . 0 0 "[ . 1 . 2]" 1
65 1 51 TYR QB 1 64 VAL QG 5.000 . 7.500 3.165 2.963 3.321 . 0 0 "[ . 1 . 2]" 1
66 1 51 TYR QB 1 67 LEU QD 5.000 . 7.500 2.271 1.906 2.922 . 0 0 "[ . 1 . 2]" 1
67 1 52 TYR HA 1 55 ARG HA 5.000 . 6.000 4.597 4.426 4.945 . 0 0 "[ . 1 . 2]" 1
68 1 52 TYR HA 1 55 ARG QB 5.000 . 5.000 2.369 2.095 3.328 . 0 0 "[ . 1 . 2]" 1
69 1 52 TYR HA 1 55 ARG QD 5.000 . 6.000 3.781 2.055 4.970 . 0 0 "[ . 1 . 2]" 1
70 1 54 TYR HA 1 57 VAL QG 5.000 . 6.500 3.442 2.446 4.578 . 0 0 "[ . 1 . 2]" 1
71 1 54 TYR QB 1 57 VAL QG 5.000 . 6.500 3.083 2.010 3.781 . 0 0 "[ . 1 . 2]" 1
72 1 54 TYR QB 1 57 VAL MG2 5.000 . 6.500 3.536 2.717 4.522 . 0 0 "[ . 1 . 2]" 1
73 1 57 VAL QG 1 58 TRP HA 5.000 . 6.500 3.566 3.165 4.404 . 0 0 "[ . 1 . 2]" 1
74 1 64 VAL HA 1 67 LEU QB 5.000 . 5.000 2.395 2.250 2.762 . 0 0 "[ . 1 . 2]" 1
75 1 64 VAL HA 1 67 LEU HG 5.000 . 6.000 3.988 3.668 4.390 . 0 0 "[ . 1 . 2]" 1
76 1 64 VAL MG2 1 67 LEU QD 5.000 . 7.500 4.476 3.808 4.615 . 0 0 "[ . 1 . 2]" 1
77 1 66 GLN HA 1 69 ASP QB 5.000 . 5.000 2.169 1.962 2.544 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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