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 |
|
|
615315 |
5j6t   |
30057 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5j6t
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 107
_Distance_constraint_stats_list.Viol_count 120
_Distance_constraint_stats_list.Viol_total 45.920
_Distance_constraint_stats_list.Viol_max 0.102
_Distance_constraint_stats_list.Viol_rms 0.0150
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0043
_Distance_constraint_stats_list.Viol_average_violations_only 0.0383
_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 2 ILE 0.000 0.000 . 0 "[ . 1]"
1 3 PHE 0.000 0.000 . 0 "[ . 1]"
1 4 GLY 0.000 0.000 . 0 "[ . 1]"
1 5 ALA 0.068 0.035 10 0 "[ . 1]"
1 6 ILE 0.700 0.079 5 0 "[ . 1]"
1 7 TRP 0.632 0.079 5 0 "[ . 1]"
1 8 PRO 0.487 0.060 10 0 "[ . 1]"
1 9 LEU 0.495 0.060 10 0 "[ . 1]"
1 10 ALA 0.595 0.089 3 0 "[ . 1]"
1 11 LEU 0.939 0.089 3 0 "[ . 1]"
1 12 GLY 0.337 0.042 3 0 "[ . 1]"
1 13 ALA 0.370 0.051 2 0 "[ . 1]"
1 14 LEU 0.723 0.052 7 0 "[ . 1]"
1 15 LYS 0.409 0.052 7 0 "[ . 1]"
1 16 ASN 0.065 0.019 8 0 "[ . 1]"
1 17 LEU 0.544 0.070 1 0 "[ . 1]"
1 18 ILE 1.563 0.102 9 0 "[ . 1]"
1 19 LYS 0.171 0.038 3 0 "[ . 1]"
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 2 ILE H 1 2 ILE HB 4.000 . 4.000 3.200 2.394 3.821 . 0 0 "[ . 1]" 1
2 1 2 ILE H 1 2 ILE MD 5.000 . 5.000 3.562 2.251 4.117 . 0 0 "[ . 1]" 1
3 1 2 ILE H 1 2 ILE QG 5.000 . 5.000 2.295 1.972 3.065 . 0 0 "[ . 1]" 1
4 1 2 ILE HA 1 2 ILE QG 4.000 . 4.000 2.877 2.332 3.324 . 0 0 "[ . 1]" 1
5 1 2 ILE HA 1 3 PHE H 3.400 . 3.400 3.088 3.014 3.205 . 0 0 "[ . 1]" 1
6 1 2 ILE HA 1 4 GLY H 4.000 . 4.000 3.715 3.608 3.982 . 0 0 "[ . 1]" 1
7 1 2 ILE HA 1 5 ALA H 3.500 . 3.500 3.456 3.320 3.489 . 0 0 "[ . 1]" 1
8 1 2 ILE HA 1 5 ALA MB 5.000 . 5.500 3.155 2.694 3.364 . 0 0 "[ . 1]" 1
9 1 2 ILE HB 1 3 PHE H 5.000 . 5.000 4.183 3.769 4.502 . 0 0 "[ . 1]" 1
10 1 2 ILE HB 1 5 ALA H 5.000 . 5.000 4.475 3.715 4.996 . 0 0 "[ . 1]" 1
11 1 3 PHE HA 1 3 PHE QE 5.000 . 5.000 4.356 4.293 4.414 . 0 0 "[ . 1]" 1
12 1 3 PHE HA 1 4 GLY H 4.000 . 4.000 3.579 3.558 3.596 . 0 0 "[ . 1]" 1
13 1 3 PHE HA 1 5 ALA H 4.500 . 4.500 3.710 3.637 3.778 . 0 0 "[ . 1]" 1
14 1 3 PHE HA 1 6 ILE H 3.500 . 3.500 3.199 3.151 3.380 . 0 0 "[ . 1]" 1
15 1 3 PHE HA 1 7 TRP H 4.500 . 4.500 4.469 4.380 4.498 . 0 0 "[ . 1]" 1
16 1 3 PHE QB 1 4 GLY H 5.000 . 5.000 2.503 2.335 2.620 . 0 0 "[ . 1]" 1
17 1 3 PHE QB 1 4 GLY QA 5.000 . 5.000 3.761 3.582 3.799 . 0 0 "[ . 1]" 1
18 1 3 PHE QB 1 5 ALA H 5.000 . 5.500 4.389 4.194 4.428 . 0 0 "[ . 1]" 1
19 1 3 PHE QD 1 5 ALA H 5.000 . 5.500 5.266 5.238 5.299 . 0 0 "[ . 1]" 1
20 1 4 GLY QA 1 5 ALA H 3.400 . 3.400 2.916 2.903 2.949 . 0 0 "[ . 1]" 1
21 1 4 GLY QA 1 6 ILE H 5.000 . 5.000 3.840 3.724 3.958 . 0 0 "[ . 1]" 1
22 1 4 GLY QA 1 7 TRP H 4.500 . 4.500 3.576 3.482 3.668 . 0 0 "[ . 1]" 1
23 1 5 ALA HA 1 6 ILE H 3.500 . 3.500 3.496 3.455 3.535 0.035 10 0 "[ . 1]" 1
24 1 5 ALA MB 1 6 ILE H 4.200 . 4.700 2.900 2.709 3.065 . 0 0 "[ . 1]" 1
25 1 6 ILE H 1 6 ILE HB 4.000 . 4.000 2.368 2.339 2.397 . 0 0 "[ . 1]" 1
26 1 6 ILE H 1 6 ILE QG 4.000 . 4.000 2.150 2.096 2.184 . 0 0 "[ . 1]" 1
27 1 6 ILE H 1 7 TRP H 4.000 . 4.000 2.388 2.368 2.404 . 0 0 "[ . 1]" 1
28 1 6 ILE HA 1 6 ILE QG 4.000 . 4.000 2.688 2.419 2.948 . 0 0 "[ . 1]" 1
29 1 6 ILE HA 1 7 TRP H 3.500 . 3.500 3.556 3.542 3.579 0.079 5 0 "[ . 1]" 1
30 1 6 ILE HA 1 9 LEU H 3.500 . 3.500 3.493 3.475 3.504 0.004 4 0 "[ . 1]" 1
31 1 6 ILE HA 1 10 ALA H 5.000 . 5.000 4.580 4.440 4.668 . 0 0 "[ . 1]" 1
32 1 6 ILE HB 1 7 TRP HD1 5.000 . 5.000 5.007 5.002 5.013 0.013 5 0 "[ . 1]" 1
33 1 6 ILE QG 1 7 TRP H 5.000 . 5.000 4.001 3.926 4.037 . 0 0 "[ . 1]" 1
34 1 7 TRP H 1 7 TRP QB 3.400 . 3.400 1.941 1.937 1.947 . 0 0 "[ . 1]" 1
35 1 7 TRP H 1 7 TRP HD1 5.000 . 5.000 3.922 3.874 3.986 . 0 0 "[ . 1]" 1
36 1 7 TRP HA 1 10 ALA H 3.500 . 3.500 3.213 3.177 3.273 . 0 0 "[ . 1]" 1
37 1 7 TRP HH2 1 11 LEU HG 5.000 . 5.000 4.960 4.757 5.003 0.003 5 0 "[ . 1]" 1
38 1 7 TRP HZ2 1 10 ALA MB 5.000 . 5.000 3.269 3.187 3.366 . 0 0 "[ . 1]" 1
39 1 8 PRO HA 1 9 LEU H 3.500 . 3.500 3.549 3.536 3.560 0.060 10 0 "[ . 1]" 1
40 1 9 LEU H 1 9 LEU QB 3.400 . 3.400 2.111 1.972 2.211 . 0 0 "[ . 1]" 1
41 1 9 LEU H 1 9 LEU HG 5.000 . 5.000 4.110 2.605 4.498 . 0 0 "[ . 1]" 1
42 1 9 LEU H 1 10 ALA H 4.500 . 4.500 2.436 2.381 2.466 . 0 0 "[ . 1]" 1
43 1 9 LEU H 1 10 ALA MB 5.000 . 5.000 4.011 3.964 4.065 . 0 0 "[ . 1]" 1
44 1 9 LEU HA 1 10 ALA H 4.500 . 4.500 3.528 3.498 3.537 . 0 0 "[ . 1]" 1
45 1 9 LEU HA 1 11 LEU H 4.500 . 4.500 4.198 4.046 4.495 . 0 0 "[ . 1]" 1
46 1 9 LEU HA 1 12 GLY H 3.400 . 3.400 3.285 3.165 3.375 . 0 0 "[ . 1]" 1
47 1 9 LEU HA 1 13 ALA H 4.500 . 4.500 4.253 3.971 4.485 . 0 0 "[ . 1]" 1
48 1 9 LEU QB 1 10 ALA H 5.000 . 5.000 2.829 2.751 2.921 . 0 0 "[ . 1]" 1
49 1 10 ALA H 1 10 ALA MB 3.400 . 3.400 2.094 2.010 2.161 . 0 0 "[ . 1]" 1
50 1 10 ALA H 1 11 LEU H 3.500 . 3.500 2.603 2.501 2.685 . 0 0 "[ . 1]" 1
51 1 10 ALA HA 1 11 LEU H 3.500 . 3.500 3.560 3.537 3.589 0.089 3 0 "[ . 1]" 1
52 1 10 ALA HA 1 12 GLY H 5.000 . 5.000 4.234 4.113 4.321 . 0 0 "[ . 1]" 1
53 1 10 ALA HA 1 13 ALA H 3.700 . 3.700 3.568 3.472 3.675 . 0 0 "[ . 1]" 1
54 1 10 ALA MB 1 11 LEU H 4.000 . 4.000 2.581 2.373 2.725 . 0 0 "[ . 1]" 1
55 1 10 ALA MB 1 11 LEU HA 5.000 . 5.000 3.867 3.768 3.939 . 0 0 "[ . 1]" 1
56 1 11 LEU H 1 11 LEU HG 5.000 . 5.000 2.737 2.363 3.166 . 0 0 "[ . 1]" 1
57 1 11 LEU HA 1 12 GLY H 3.500 . 3.500 3.534 3.521 3.542 0.042 3 0 "[ . 1]" 1
58 1 11 LEU HA 1 13 ALA H 4.500 . 4.500 4.302 4.135 4.422 . 0 0 "[ . 1]" 1
59 1 11 LEU QB 1 12 GLY H 5.000 . 5.000 2.808 2.757 2.918 . 0 0 "[ . 1]" 1
60 1 11 LEU HG 1 12 GLY H 5.000 . 5.000 4.632 4.380 4.858 . 0 0 "[ . 1]" 1
61 1 12 GLY QA 1 13 ALA H 3.500 . 3.500 2.809 2.791 2.822 . 0 0 "[ . 1]" 1
62 1 12 GLY QA 1 15 LYS H 4.000 . 4.000 3.238 3.168 3.274 . 0 0 "[ . 1]" 1
63 1 12 GLY QA 1 16 ASN H 4.500 . 4.500 3.915 3.846 3.955 . 0 0 "[ . 1]" 1
64 1 13 ALA H 1 13 ALA HA 3.000 . 3.000 2.887 2.871 2.909 . 0 0 "[ . 1]" 1
65 1 13 ALA H 1 13 ALA MB 3.500 . 3.500 2.156 2.154 2.157 . 0 0 "[ . 1]" 1
66 1 13 ALA H 1 14 LEU H 4.200 . 4.200 2.670 2.599 2.715 . 0 0 "[ . 1]" 1
67 1 13 ALA H 1 15 LYS H 4.500 . 4.500 4.444 4.386 4.506 0.006 4 0 "[ . 1]" 1
68 1 13 ALA HA 1 14 LEU H 3.500 . 3.500 3.536 3.524 3.551 0.051 2 0 "[ . 1]" 1
69 1 13 ALA HA 1 15 LYS H 5.000 . 5.000 4.869 4.773 4.928 . 0 0 "[ . 1]" 1
70 1 13 ALA HA 1 16 ASN H 3.800 . 3.800 3.761 3.679 3.790 . 0 0 "[ . 1]" 1
71 1 13 ALA MB 1 14 LEU H 5.000 . 5.000 2.689 2.607 2.755 . 0 0 "[ . 1]" 1
72 1 14 LEU H 1 14 LEU HG 5.000 . 5.000 4.340 4.326 4.358 . 0 0 "[ . 1]" 1
73 1 14 LEU H 1 15 LYS H 3.400 . 3.400 2.541 2.444 2.591 . 0 0 "[ . 1]" 1
74 1 14 LEU HA 1 14 LEU HG 4.000 . 4.000 3.029 2.952 3.094 . 0 0 "[ . 1]" 1
75 1 14 LEU HA 1 15 LYS H 4.500 . 4.500 3.604 3.597 3.611 . 0 0 "[ . 1]" 1
76 1 14 LEU HA 1 17 LEU H 3.500 . 3.500 3.399 3.279 3.483 . 0 0 "[ . 1]" 1
77 1 14 LEU HA 1 17 LEU MD2 5.000 . 5.000 3.678 3.399 3.936 . 0 0 "[ . 1]" 1
78 1 14 LEU HA 1 18 ILE H 4.500 . 4.500 4.463 4.331 4.493 . 0 0 "[ . 1]" 1
79 1 14 LEU QB 1 15 LYS QE 5.000 . 5.000 3.212 2.719 3.501 . 0 0 "[ . 1]" 1
80 1 14 LEU HB3 1 14 LEU HG 3.000 . 3.000 2.531 2.503 2.567 . 0 0 "[ . 1]" 1
81 1 14 LEU HG 1 15 LYS H 3.400 . 3.400 3.436 3.425 3.452 0.052 7 0 "[ . 1]" 1
82 1 15 LYS H 1 15 LYS HA 3.000 . 3.000 2.879 2.863 2.919 . 0 0 "[ . 1]" 1
83 1 15 LYS H 1 15 LYS QD 5.000 . 5.000 3.627 2.201 4.101 . 0 0 "[ . 1]" 1
84 1 15 LYS HA 1 18 ILE H 3.500 . 3.500 3.491 3.453 3.521 0.021 8 0 "[ . 1]" 1
85 1 15 LYS HA 1 19 LYS H 5.000 . 5.000 4.082 3.710 4.726 . 0 0 "[ . 1]" 1
86 1 15 LYS QB 1 15 LYS QE 3.400 . 3.400 2.388 2.008 2.687 . 0 0 "[ . 1]" 1
87 1 15 LYS QB 1 16 ASN H 5.000 . 5.000 2.831 2.697 2.970 . 0 0 "[ . 1]" 1
88 1 16 ASN H 1 16 ASN QB 3.400 . 3.400 2.149 2.039 2.294 . 0 0 "[ . 1]" 1
89 1 16 ASN H 1 17 LEU H 4.000 . 4.000 2.518 2.377 2.606 . 0 0 "[ . 1]" 1
90 1 16 ASN HA 1 18 ILE H 4.500 . 4.500 4.329 4.157 4.499 . 0 0 "[ . 1]" 1
91 1 16 ASN HA 1 19 LYS H 3.500 . 3.500 3.402 3.281 3.482 . 0 0 "[ . 1]" 1
92 1 16 ASN HB2 1 18 ILE H 5.000 . 5.000 5.005 4.989 5.019 0.019 8 0 "[ . 1]" 1
93 1 17 LEU H 1 17 LEU QB 3.400 . 3.900 2.121 2.027 2.189 . 0 0 "[ . 1]" 1
94 1 17 LEU H 1 17 LEU HG 4.500 . 4.500 4.192 3.889 4.399 . 0 0 "[ . 1]" 1
95 1 17 LEU H 1 18 ILE H 4.000 . 4.000 2.528 2.466 2.606 . 0 0 "[ . 1]" 1
96 1 17 LEU HA 1 17 LEU HG 4.000 . 4.500 2.922 2.299 3.601 . 0 0 "[ . 1]" 1
97 1 17 LEU HA 1 18 ILE H 3.500 . 3.500 3.554 3.535 3.570 0.070 1 0 "[ . 1]" 1
98 1 17 LEU MD2 1 18 ILE H 5.000 . 5.000 3.856 3.401 4.073 . 0 0 "[ . 1]" 1
99 1 18 ILE H 1 18 ILE HB 3.500 . 3.500 3.592 3.575 3.602 0.102 9 0 "[ . 1]" 1
100 1 18 ILE HA 1 19 LYS H 3.600 . 3.600 3.499 3.434 3.517 . 0 0 "[ . 1]" 1
101 1 18 ILE MD 1 19 LYS H 5.000 . 5.000 3.708 3.141 4.061 . 0 0 "[ . 1]" 1
102 1 18 ILE QG 1 19 LYS H 5.000 . 5.000 2.104 1.956 2.362 . 0 0 "[ . 1]" 1
103 1 18 ILE QG 1 19 LYS QB 5.000 . 5.000 2.695 2.277 3.428 . 0 0 "[ . 1]" 1
104 1 19 LYS H 1 19 LYS HA 3.000 . 3.000 2.992 2.883 3.038 0.038 3 0 "[ . 1]" 1
105 1 19 LYS H 1 19 LYS QD 5.000 . 5.000 4.197 3.276 4.532 . 0 0 "[ . 1]" 1
106 1 19 LYS H 1 19 LYS QG 5.000 . 5.000 3.945 2.695 4.337 . 0 0 "[ . 1]" 1
107 1 19 LYS QE 1 19 LYS QG 3.400 . 3.400 2.087 1.985 2.143 . 0 0 "[ . 1]" 1
stop_
save_
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