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 |
|
|
390383 |
1omq   |
5542 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1omq
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 106
_Distance_constraint_stats_list.Viol_count 110
_Distance_constraint_stats_list.Viol_total 35.788
_Distance_constraint_stats_list.Viol_max 0.184
_Distance_constraint_stats_list.Viol_rms 0.0074
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0163
_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 GLN 0.324 0.080 13 0 "[ . 1 . 2]"
1 3 ILE 0.512 0.184 19 0 "[ . 1 . 2]"
1 4 LYS 0.455 0.089 19 0 "[ . 1 . 2]"
1 5 ILE 0.867 0.184 19 0 "[ . 1 . 2]"
1 6 TRP 0.060 0.012 20 0 "[ . 1 . 2]"
1 7 PHE 0.342 0.099 20 0 "[ . 1 . 2]"
1 8 GLN 0.406 0.063 13 0 "[ . 1 . 2]"
1 9 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ARG 0.020 0.003 13 0 "[ . 1 . 2]"
1 11 ARG 0.019 0.003 13 0 "[ . 1 . 2]"
1 12 MET 0.212 0.113 12 0 "[ . 1 . 2]"
1 13 LYS 0.204 0.113 12 0 "[ . 1 . 2]"
1 14 TRP 0.001 0.001 2 0 "[ . 1 . 2]"
1 15 LYS 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 2 GLN H 1 2 GLN QB . . 3.500 2.722 2.189 3.129 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLN H 1 3 ILE H . . 4.500 2.478 1.888 4.126 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLN HA 1 3 ILE H . . 3.500 3.108 2.869 3.565 0.065 11 0 "[ . 1 . 2]" 1
4 1 2 GLN HA 1 3 ILE HB . . 6.000 5.314 5.059 5.633 . 0 0 "[ . 1 . 2]" 1
5 1 2 GLN HA 1 4 LYS H . . 6.000 3.495 3.108 3.866 . 0 0 "[ . 1 . 2]" 1
6 1 2 GLN HA 1 5 ILE HB . . 4.500 4.500 4.373 4.580 0.080 13 0 "[ . 1 . 2]" 1
7 1 2 GLN QB 1 3 ILE H . . 4.500 3.677 1.942 4.087 . 0 0 "[ . 1 . 2]" 1
8 1 2 GLN QB 1 4 LYS H . . 6.000 4.832 4.170 5.125 . 0 0 "[ . 1 . 2]" 1
9 1 2 GLN QE 1 5 ILE MD . . 6.000 3.779 2.505 4.256 . 0 0 "[ . 1 . 2]" 1
10 1 2 GLN QG 1 3 ILE H . . 6.000 4.171 1.949 4.658 . 0 0 "[ . 1 . 2]" 1
11 1 2 GLN QG 1 4 LYS H . . 6.000 5.060 3.515 5.409 . 0 0 "[ . 1 . 2]" 1
12 1 3 ILE H 1 3 ILE HB . . 3.500 2.523 2.319 3.276 . 0 0 "[ . 1 . 2]" 1
13 1 3 ILE H 1 3 ILE MD . . 4.500 3.413 2.650 3.662 . 0 0 "[ . 1 . 2]" 1
14 1 3 ILE H 1 3 ILE MG . . 4.500 2.966 1.875 3.694 . 0 0 "[ . 1 . 2]" 1
15 1 3 ILE H 1 4 LYS H . . 3.500 2.087 1.887 2.898 . 0 0 "[ . 1 . 2]" 1
16 1 3 ILE H 1 4 LYS HA . . 6.000 4.684 4.523 5.399 . 0 0 "[ . 1 . 2]" 1
17 1 3 ILE H 1 4 LYS QB . . 6.000 4.056 3.609 4.985 . 0 0 "[ . 1 . 2]" 1
18 1 3 ILE H 1 5 ILE H . . 6.000 3.557 3.221 4.174 . 0 0 "[ . 1 . 2]" 1
19 1 3 ILE HA 1 4 LYS H . . 3.500 3.359 2.943 3.510 0.010 9 0 "[ . 1 . 2]" 1
20 1 3 ILE HA 1 5 ILE H . . 4.500 3.869 3.579 4.684 0.184 19 0 "[ . 1 . 2]" 1
21 1 3 ILE HA 1 6 TRP H . . 4.500 3.556 3.237 4.402 . 0 0 "[ . 1 . 2]" 1
22 1 3 ILE HA 1 7 PHE H . . 4.500 4.174 3.875 4.550 0.050 19 0 "[ . 1 . 2]" 1
23 1 3 ILE HB 1 4 LYS H . . 4.500 3.887 3.171 4.586 0.086 19 0 "[ . 1 . 2]" 1
24 1 3 ILE MD 1 4 LYS H . . 6.000 4.432 3.123 4.814 . 0 0 "[ . 1 . 2]" 1
25 1 3 ILE QG 1 4 LYS H . . 6.000 4.657 4.310 4.920 . 0 0 "[ . 1 . 2]" 1
26 1 3 ILE MG 1 4 LYS H . . 4.500 3.307 2.662 3.700 . 0 0 "[ . 1 . 2]" 1
27 1 4 LYS H 1 4 LYS QB . . 3.500 2.697 2.197 3.097 . 0 0 "[ . 1 . 2]" 1
28 1 4 LYS H 1 4 LYS QG . . 4.500 2.552 1.971 3.980 . 0 0 "[ . 1 . 2]" 1
29 1 4 LYS H 1 5 ILE H . . 3.500 2.038 1.787 2.232 . 0 0 "[ . 1 . 2]" 1
30 1 4 LYS H 1 5 ILE MD . . 4.500 3.291 3.087 3.656 . 0 0 "[ . 1 . 2]" 1
31 1 4 LYS H 1 5 ILE QG . . 6.000 3.743 2.547 5.263 . 0 0 "[ . 1 . 2]" 1
32 1 4 LYS H 1 7 PHE QD . . 6.000 4.996 2.824 5.616 . 0 0 "[ . 1 . 2]" 1
33 1 4 LYS HA 1 5 ILE H . . 3.500 3.378 3.156 3.589 0.089 19 0 "[ . 1 . 2]" 1
34 1 4 LYS HA 1 7 PHE H . . 3.500 3.373 3.042 3.534 0.034 16 0 "[ . 1 . 2]" 1
35 1 4 LYS HA 1 7 PHE QB . . 4.500 2.615 1.981 3.133 . 0 0 "[ . 1 . 2]" 1
36 1 4 LYS HA 1 8 GLN H . . 4.500 4.343 3.933 4.535 0.035 6 0 "[ . 1 . 2]" 1
37 1 4 LYS QB 1 5 ILE H . . 4.500 3.717 3.161 4.060 . 0 0 "[ . 1 . 2]" 1
38 1 4 LYS QD 1 5 ILE H . . 6.000 4.797 3.510 5.454 . 0 0 "[ . 1 . 2]" 1
39 1 4 LYS QG 1 5 ILE H . . 4.500 3.160 2.174 4.087 . 0 0 "[ . 1 . 2]" 1
40 1 5 ILE H 1 5 ILE MD . . 4.500 2.023 1.895 3.248 . 0 0 "[ . 1 . 2]" 1
41 1 5 ILE H 1 5 ILE QG . . 4.500 2.589 1.856 3.603 . 0 0 "[ . 1 . 2]" 1
42 1 5 ILE H 1 6 TRP H . . 4.500 2.079 1.876 2.602 . 0 0 "[ . 1 . 2]" 1
43 1 5 ILE H 1 7 PHE QD . . 6.000 4.778 3.731 5.652 . 0 0 "[ . 1 . 2]" 1
44 1 5 ILE HA 1 8 GLN H . . 3.500 3.516 3.479 3.563 0.063 13 0 "[ . 1 . 2]" 1
45 1 5 ILE HA 1 8 GLN QB . . 4.500 3.433 2.802 4.022 . 0 0 "[ . 1 . 2]" 1
46 1 5 ILE HA 1 9 ASN H . . 6.000 4.727 4.323 5.139 . 0 0 "[ . 1 . 2]" 1
47 1 5 ILE MD 1 6 TRP H . . 4.500 1.933 1.821 2.317 . 0 0 "[ . 1 . 2]" 1
48 1 5 ILE MD 1 6 TRP HD1 . . 4.500 2.862 2.535 3.105 . 0 0 "[ . 1 . 2]" 1
49 1 5 ILE MD 1 6 TRP HE1 . . 6.000 4.672 4.246 5.031 . 0 0 "[ . 1 . 2]" 1
50 1 5 ILE MD 1 8 GLN H . . 6.000 4.849 4.735 4.933 . 0 0 "[ . 1 . 2]" 1
51 1 5 ILE MG 1 6 TRP H . . 6.000 3.953 3.222 4.371 . 0 0 "[ . 1 . 2]" 1
52 1 6 TRP H 1 6 TRP QB . . 3.500 2.139 2.057 2.190 . 0 0 "[ . 1 . 2]" 1
53 1 6 TRP H 1 6 TRP HD1 . . 4.500 4.486 4.348 4.512 0.012 20 0 "[ . 1 . 2]" 1
54 1 6 TRP H 1 7 PHE H . . 3.500 2.193 2.101 2.346 . 0 0 "[ . 1 . 2]" 1
55 1 6 TRP HA 1 7 PHE H . . 4.500 3.573 3.465 3.624 . 0 0 "[ . 1 . 2]" 1
56 1 6 TRP HA 1 8 GLN H . . 4.500 4.114 3.838 4.326 . 0 0 "[ . 1 . 2]" 1
57 1 6 TRP HA 1 9 ASN H . . 4.500 3.240 3.126 3.406 . 0 0 "[ . 1 . 2]" 1
58 1 6 TRP HA 1 10 ARG H . . 4.500 4.256 3.905 4.501 0.001 17 0 "[ . 1 . 2]" 1
59 1 6 TRP QB 1 7 PHE H . . 3.500 2.903 2.662 3.235 . 0 0 "[ . 1 . 2]" 1
60 1 6 TRP HH2 1 9 ASN QB . . 6.000 4.560 4.084 4.984 . 0 0 "[ . 1 . 2]" 1
61 1 6 TRP HZ2 1 9 ASN QB . . 6.000 5.402 5.365 5.419 . 0 0 "[ . 1 . 2]" 1
62 1 7 PHE CG 1 7 PHE H . . 4.500 3.029 2.605 3.568 . 0 0 "[ . 1 . 2]" 1
63 1 7 PHE CG 1 8 GLN H . . 6.000 4.070 2.845 4.714 . 0 0 "[ . 1 . 2]" 1
64 1 7 PHE CZ 1 7 PHE H . . 6.000 5.239 4.550 6.099 0.099 20 0 "[ . 1 . 2]" 1
65 1 7 PHE H 1 8 GLN H . . 3.500 2.627 2.399 2.772 . 0 0 "[ . 1 . 2]" 1
66 1 7 PHE HA 1 8 GLN H . . 4.500 3.570 3.500 3.598 . 0 0 "[ . 1 . 2]" 1
67 1 7 PHE HA 1 10 ARG H . . 3.500 3.437 3.159 3.502 0.002 4 0 "[ . 1 . 2]" 1
68 1 7 PHE HA 1 11 ARG H . . 4.500 4.420 4.191 4.502 0.002 5 0 "[ . 1 . 2]" 1
69 1 7 PHE QB 1 8 GLN H . . 3.500 2.859 2.545 3.217 . 0 0 "[ . 1 . 2]" 1
70 1 7 PHE QB 1 11 ARG H . . 6.000 5.224 4.923 5.391 . 0 0 "[ . 1 . 2]" 1
71 1 8 GLN H 1 8 GLN QB . . 3.500 2.346 2.135 2.662 . 0 0 "[ . 1 . 2]" 1
72 1 8 GLN H 1 8 GLN QG . . 4.500 2.989 1.993 4.013 . 0 0 "[ . 1 . 2]" 1
73 1 8 GLN H 1 9 ASN H . . 3.500 2.451 2.324 2.602 . 0 0 "[ . 1 . 2]" 1
74 1 8 GLN HA 1 9 ASN H . . 4.500 3.470 3.222 3.576 . 0 0 "[ . 1 . 2]" 1
75 1 8 GLN HA 1 10 ARG H . . 6.000 4.358 4.094 4.665 . 0 0 "[ . 1 . 2]" 1
76 1 8 GLN HA 1 11 ARG H . . 4.500 3.279 2.946 3.638 . 0 0 "[ . 1 . 2]" 1
77 1 8 GLN QB 1 9 ASN H . . 4.500 3.445 2.801 4.008 . 0 0 "[ . 1 . 2]" 1
78 1 8 GLN QE 1 9 ASN QB . . 6.000 4.168 3.435 4.760 . 0 0 "[ . 1 . 2]" 1
79 1 8 GLN QG 1 9 ASN H . . 4.500 3.096 2.232 4.012 . 0 0 "[ . 1 . 2]" 1
80 1 9 ASN H 1 10 ARG H . . 3.500 2.391 1.950 2.761 . 0 0 "[ . 1 . 2]" 1
81 1 9 ASN HA 1 13 LYS H . . 6.000 5.510 3.406 5.999 . 0 0 "[ . 1 . 2]" 1
82 1 9 ASN QB 1 10 ARG H . . 4.500 2.654 2.412 2.856 . 0 0 "[ . 1 . 2]" 1
83 1 9 ASN QB 1 11 ARG H . . 6.000 4.373 4.132 4.490 . 0 0 "[ . 1 . 2]" 1
84 1 10 ARG H 1 10 ARG QB . . 3.500 2.202 2.039 2.578 . 0 0 "[ . 1 . 2]" 1
85 1 10 ARG H 1 11 ARG H . . 3.500 2.458 2.204 2.658 . 0 0 "[ . 1 . 2]" 1
86 1 10 ARG HA 1 11 ARG H . . 3.500 3.465 3.177 3.503 0.003 13 0 "[ . 1 . 2]" 1
87 1 10 ARG HA 1 13 LYS H . . 4.500 3.671 2.954 4.485 . 0 0 "[ . 1 . 2]" 1
88 1 11 ARG H 1 12 MET H . . 3.500 2.854 2.388 3.502 0.002 15 0 "[ . 1 . 2]" 1
89 1 11 ARG HA 1 12 MET H . . 3.500 3.180 2.512 3.502 0.002 20 0 "[ . 1 . 2]" 1
90 1 11 ARG HA 1 14 TRP H . . 4.500 4.158 3.114 4.498 . 0 0 "[ . 1 . 2]" 1
91 1 11 ARG QB 1 12 MET H . . 4.500 3.445 3.028 4.085 . 0 0 "[ . 1 . 2]" 1
92 1 12 MET H 1 12 MET QB . . 3.500 2.412 1.961 3.088 . 0 0 "[ . 1 . 2]" 1
93 1 12 MET H 1 12 MET QG . . 4.500 3.810 3.301 4.062 . 0 0 "[ . 1 . 2]" 1
94 1 12 MET H 1 13 LYS H . . 3.500 2.396 1.890 3.164 . 0 0 "[ . 1 . 2]" 1
95 1 12 MET HA 1 13 LYS H . . 3.500 3.331 2.616 3.613 0.113 12 0 "[ . 1 . 2]" 1
96 1 12 MET HA 1 14 TRP H . . 4.500 4.225 3.761 4.501 0.001 2 0 "[ . 1 . 2]" 1
97 1 12 MET HA 1 15 LYS H . . 4.500 3.820 3.156 4.474 . 0 0 "[ . 1 . 2]" 1
98 1 12 MET QB 1 13 LYS H . . 4.500 3.242 2.646 4.042 . 0 0 "[ . 1 . 2]" 1
99 1 12 MET QG 1 13 LYS H . . 6.000 4.486 4.015 4.706 . 0 0 "[ . 1 . 2]" 1
100 1 13 LYS H 1 14 TRP H . . 3.500 2.616 1.901 3.157 . 0 0 "[ . 1 . 2]" 1
101 1 13 LYS HA 1 14 TRP H . . 4.500 3.435 2.630 3.634 . 0 0 "[ . 1 . 2]" 1
102 1 13 LYS HA 1 15 LYS H . . 4.500 4.413 4.151 4.495 . 0 0 "[ . 1 . 2]" 1
103 1 14 TRP H 1 14 TRP HD1 . . 4.500 3.558 2.104 4.493 . 0 0 "[ . 1 . 2]" 1
104 1 14 TRP H 1 15 LYS H . . 4.500 2.855 1.907 3.639 . 0 0 "[ . 1 . 2]" 1
105 1 14 TRP QB 1 15 LYS H . . 4.500 2.967 2.498 4.074 . 0 0 "[ . 1 . 2]" 1
106 1 15 LYS H 1 15 LYS QG . . 4.500 3.156 1.959 4.054 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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