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 |
|
|
422729 |
2ew4   |
6891 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ew4
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 80
_Distance_constraint_stats_list.Viol_count 118
_Distance_constraint_stats_list.Viol_total 1113.328
_Distance_constraint_stats_list.Viol_max 2.190
_Distance_constraint_stats_list.Viol_rms 0.2099
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0348
_Distance_constraint_stats_list.Viol_average_violations_only 0.4717
_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 1 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLY 0.432 0.057 9 0 "[ . 1 . 2]"
1 3 VAL 0.884 0.134 7 0 "[ . 1 . 2]"
1 4 CYS 0.820 0.092 14 0 "[ . 1 . 2]"
1 5 CYS 0.029 0.029 17 0 "[ . 1 . 2]"
1 6 GLY 0.215 0.044 17 0 "[ . 1 . 2]"
1 7 TYR 2.820 0.234 8 0 "[ . 1 . 2]"
1 8 LYS 2.950 0.234 8 0 "[ . 1 . 2]"
1 9 LEU 0.777 0.144 14 0 "[ . 1 . 2]"
1 10 CYS 0.632 0.144 14 0 "[ . 1 . 2]"
1 11 HIS 50.605 2.190 16 19 [-*************.+****]
1 12 HYP 50.217 2.190 16 19 [-*************.+****]
1 13 CYS 0.609 0.079 8 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 1 ASN HB2 1 2 GLY H 5.000 . 5.000 3.336 1.709 4.419 . 0 0 "[ . 1 . 2]" 1
2 1 1 ASN HB3 1 2 GLY H 5.000 . 5.000 3.599 2.095 4.679 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLY QA 1 3 VAL QG 5.000 . 8.000 3.396 3.133 3.908 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLY HA2 1 3 VAL H 3.500 . 3.500 3.082 2.144 3.557 0.057 9 0 "[ . 1 . 2]" 1
5 1 2 GLY HA3 1 3 VAL H 3.500 . 3.500 2.708 2.139 3.533 0.033 11 0 "[ . 1 . 2]" 1
6 1 3 VAL H 1 3 VAL HB 3.500 . 3.500 2.773 2.558 3.634 0.134 7 0 "[ . 1 . 2]" 1
7 1 3 VAL H 1 3 VAL QG 3.500 . 5.500 2.245 1.737 2.627 . 0 0 "[ . 1 . 2]" 1
8 1 3 VAL H 1 4 CYS H 5.000 . 5.000 4.370 3.958 4.558 . 0 0 "[ . 1 . 2]" 1
9 1 3 VAL HA 1 4 CYS H 2.700 . 2.700 2.167 2.119 2.280 . 0 0 "[ . 1 . 2]" 1
10 1 3 VAL HA 1 12 HYP HA 3.500 . 3.500 2.202 1.511 3.454 . 0 0 "[ . 1 . 2]" 1
11 1 3 VAL HA 1 13 CYS H 5.000 . 5.000 3.552 2.692 5.058 0.058 15 0 "[ . 1 . 2]" 1
12 1 3 VAL HB 1 4 CYS H 5.000 . 5.000 4.063 2.931 4.431 . 0 0 "[ . 1 . 2]" 1
13 1 3 VAL HB 1 10 CYS HB3 5.000 . 5.000 4.294 2.127 5.022 0.022 2 0 "[ . 1 . 2]" 1
14 1 3 VAL QG 1 4 CYS H 3.500 . 5.500 2.790 2.266 3.559 . 0 0 "[ . 1 . 2]" 1
15 1 3 VAL QG 1 4 CYS HA 5.000 . 7.000 3.893 3.419 4.308 . 0 0 "[ . 1 . 2]" 1
16 1 3 VAL QG 1 10 CYS HA 5.000 . 7.000 3.484 2.944 4.795 . 0 0 "[ . 1 . 2]" 1
17 1 3 VAL QG 1 10 CYS HB2 3.500 . 5.500 3.477 2.844 4.490 . 0 0 "[ . 1 . 2]" 1
18 1 3 VAL QG 1 10 CYS HB3 3.500 . 5.500 2.265 1.558 3.327 . 0 0 "[ . 1 . 2]" 1
19 1 3 VAL QG 1 11 HIS H 5.000 . 7.000 2.856 2.254 4.161 . 0 0 "[ . 1 . 2]" 1
20 1 4 CYS H 1 4 CYS HB2 3.500 . 3.500 2.490 2.323 2.621 . 0 0 "[ . 1 . 2]" 1
21 1 4 CYS H 1 11 HIS H 3.500 . 3.500 3.220 2.697 3.592 0.092 14 0 "[ . 1 . 2]" 1
22 1 4 CYS HA 1 5 CYS H 3.500 . 3.500 2.197 2.145 2.340 . 0 0 "[ . 1 . 2]" 1
23 1 4 CYS HB2 1 13 CYS HA 3.500 . 3.500 3.179 2.267 3.579 0.079 8 0 "[ . 1 . 2]" 1
24 1 4 CYS HB2 1 13 CYS HB3 5.000 . 5.000 4.489 3.553 5.013 0.013 7 0 "[ . 1 . 2]" 1
25 1 4 CYS HB3 1 13 CYS HA 5.000 . 5.000 4.468 3.812 4.932 . 0 0 "[ . 1 . 2]" 1
26 1 5 CYS H 1 5 CYS QB 3.500 . 4.500 2.520 2.230 2.826 . 0 0 "[ . 1 . 2]" 1
27 1 5 CYS H 1 6 GLY H 5.000 . 5.000 4.257 2.851 4.527 . 0 0 "[ . 1 . 2]" 1
28 1 5 CYS HA 1 6 GLY H 2.700 . 2.700 2.202 2.113 2.729 0.029 17 0 "[ . 1 . 2]" 1
29 1 5 CYS HA 1 11 HIS H 3.500 . 3.500 3.091 2.636 3.434 . 0 0 "[ . 1 . 2]" 1
30 1 5 CYS QB 1 6 GLY H 3.500 . 4.500 3.442 2.908 3.950 . 0 0 "[ . 1 . 2]" 1
31 1 5 CYS QB 1 6 GLY QA 5.000 . 7.000 4.169 3.839 4.414 . 0 0 "[ . 1 . 2]" 1
32 1 5 CYS QB 1 10 CYS QB 3.500 . 4.500 3.646 2.806 3.974 . 0 0 "[ . 1 . 2]" 1
33 1 6 GLY H 1 7 TYR H 5.000 . 5.000 3.688 3.378 3.883 . 0 0 "[ . 1 . 2]" 1
34 1 6 GLY H 1 9 LEU H 5.000 . 5.000 3.069 2.634 4.250 . 0 0 "[ . 1 . 2]" 1
35 1 6 GLY H 1 11 HIS H 5.000 . 5.000 4.488 3.943 5.043 0.043 11 0 "[ . 1 . 2]" 1
36 1 6 GLY QA 1 7 TYR QB 5.000 . 7.000 3.974 3.847 4.314 . 0 0 "[ . 1 . 2]" 1
37 1 6 GLY HA2 1 7 TYR H 3.500 . 3.500 3.248 3.121 3.544 0.044 17 0 "[ . 1 . 2]" 1
38 1 6 GLY HA3 1 7 TYR H 3.500 . 3.500 2.149 2.105 2.393 . 0 0 "[ . 1 . 2]" 1
39 1 7 TYR H 1 7 TYR QB 3.500 . 4.500 2.304 2.260 2.361 . 0 0 "[ . 1 . 2]" 1
40 1 7 TYR H 1 8 LYS H 3.500 . 3.500 3.630 3.411 3.734 0.234 8 0 "[ . 1 . 2]" 1
41 1 7 TYR HA 1 7 TYR QD 3.500 . 5.500 2.480 2.076 3.129 . 0 0 "[ . 1 . 2]" 1
42 1 7 TYR HA 1 7 TYR QE 5.000 . 7.000 4.476 4.318 4.702 . 0 0 "[ . 1 . 2]" 1
43 1 7 TYR HA 1 8 LYS H 3.500 . 3.500 2.453 2.356 2.696 . 0 0 "[ . 1 . 2]" 1
44 1 7 TYR QB 1 7 TYR QD 2.700 . 5.700 2.170 2.150 2.189 . 0 0 "[ . 1 . 2]" 1
45 1 7 TYR QB 1 8 LYS H 3.500 . 4.500 3.965 3.863 4.023 . 0 0 "[ . 1 . 2]" 1
46 1 7 TYR QB 1 9 LEU H 5.000 . 6.000 4.421 3.648 5.228 . 0 0 "[ . 1 . 2]" 1
47 1 7 TYR QD 1 8 LYS H 5.000 . 6.000 4.335 4.054 4.771 . 0 0 "[ . 1 . 2]" 1
48 1 7 TYR QD 1 8 LYS QB 5.000 . 8.000 4.710 3.901 5.960 . 0 0 "[ . 1 . 2]" 1
49 1 8 LYS H 1 8 LYS QB 3.500 . 4.500 3.266 2.918 3.472 . 0 0 "[ . 1 . 2]" 1
50 1 8 LYS H 1 8 LYS QG 3.500 . 4.500 3.303 2.708 4.180 . 0 0 "[ . 1 . 2]" 1
51 1 8 LYS H 1 9 LEU H 2.700 . 2.700 2.588 2.440 2.835 0.135 14 0 "[ . 1 . 2]" 1
52 1 8 LYS HA 1 8 LYS QG 3.500 . 4.500 2.622 2.319 3.364 . 0 0 "[ . 1 . 2]" 1
53 1 8 LYS HA 1 9 LEU H 3.500 . 3.500 2.877 2.545 3.419 . 0 0 "[ . 1 . 2]" 1
54 1 8 LYS QB 1 9 LEU H 3.500 . 4.500 3.761 3.005 4.025 . 0 0 "[ . 1 . 2]" 1
55 1 8 LYS QB 1 9 LEU HA 6.000 . 7.000 4.451 4.017 4.838 . 0 0 "[ . 1 . 2]" 1
56 1 8 LYS QG 1 9 LEU H 5.000 . 6.000 4.461 3.674 4.913 . 0 0 "[ . 1 . 2]" 1
57 1 9 LEU H 1 9 LEU QB 3.500 . 4.500 2.759 2.302 3.311 . 0 0 "[ . 1 . 2]" 1
58 1 9 LEU H 1 9 LEU MD1 5.000 . 6.000 4.076 3.491 4.516 . 0 0 "[ . 1 . 2]" 1
59 1 9 LEU H 1 9 LEU MD2 5.000 . 6.000 4.007 2.352 4.786 . 0 0 "[ . 1 . 2]" 1
60 1 9 LEU H 1 10 CYS H 5.000 . 5.000 3.879 3.030 4.364 . 0 0 "[ . 1 . 2]" 1
61 1 9 LEU HA 1 9 LEU QD 3.500 . 4.500 2.301 1.885 3.451 . 0 0 "[ . 1 . 2]" 1
62 1 9 LEU HA 1 10 CYS H 2.700 . 2.700 2.194 2.073 2.424 . 0 0 "[ . 1 . 2]" 1
63 1 9 LEU QB 1 10 CYS H 3.500 . 4.500 3.652 3.003 4.025 . 0 0 "[ . 1 . 2]" 1
64 1 9 LEU QB 1 10 CYS QB 5.000 . 7.000 5.311 4.961 5.639 . 0 0 "[ . 1 . 2]" 1
65 1 9 LEU MD1 1 10 CYS H 5.000 . 6.000 4.132 2.637 5.633 . 0 0 "[ . 1 . 2]" 1
66 1 9 LEU MD2 1 10 CYS H 5.000 . 6.000 4.483 2.677 5.424 . 0 0 "[ . 1 . 2]" 1
67 1 9 LEU HG 1 10 CYS H 5.000 . 5.000 4.480 2.986 5.144 0.144 14 0 "[ . 1 . 2]" 1
68 1 10 CYS H 1 10 CYS HB2 3.500 . 3.500 2.477 2.383 2.553 . 0 0 "[ . 1 . 2]" 1
69 1 10 CYS HA 1 11 HIS H 3.500 . 3.500 2.144 2.079 2.240 . 0 0 "[ . 1 . 2]" 1
70 1 11 HIS HA 1 12 HYP HD1 2.700 . 3.700 4.981 3.465 5.597 1.897 5 19 [****+********-.*****] 1
71 1 11 HIS QB 1 12 HYP HD1 3.500 . 4.500 5.715 4.688 6.690 2.190 16 19 [-*************.+****] 1
72 1 11 HIS QB 1 12 HYP HG 5.000 . 6.000 4.659 3.594 5.912 . 0 0 "[ . 1 . 2]" 1
73 1 12 HYP HA 1 12 HYP HB2 3.500 . 3.500 2.269 2.252 2.287 . 0 0 "[ . 1 . 2]" 1
74 1 12 HYP HA 1 12 HYP HD1 5.000 . 6.000 4.230 3.355 4.749 . 0 0 "[ . 1 . 2]" 1
75 1 12 HYP HA 1 13 CYS H 3.500 . 3.500 2.168 2.150 2.221 . 0 0 "[ . 1 . 2]" 1
76 1 12 HYP HB2 1 12 HYP HD1 3.500 . 4.500 2.967 2.656 3.330 . 0 0 "[ . 1 . 2]" 1
77 1 12 HYP HB2 1 12 HYP HG 3.500 . 3.500 2.759 2.663 2.925 . 0 0 "[ . 1 . 2]" 1
78 1 12 HYP HB2 1 13 CYS H 3.500 . 3.500 3.372 3.229 3.526 0.026 5 0 "[ . 1 . 2]" 1
79 1 12 HYP HD1 1 12 HYP HG 3.500 . 4.500 2.051 1.988 2.688 . 0 0 "[ . 1 . 2]" 1
80 1 13 CYS H 1 13 CYS HB2 3.500 . 3.500 2.418 2.188 2.700 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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