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 |
|
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639299 |
6dul   |
30482 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6dul
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 120
_Distance_constraint_stats_list.Viol_count 168
_Distance_constraint_stats_list.Viol_total 140.044
_Distance_constraint_stats_list.Viol_max 0.270
_Distance_constraint_stats_list.Viol_rms 0.0368
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0117
_Distance_constraint_stats_list.Viol_average_violations_only 0.0834
_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 ILE 0.859 0.208 4 0 "[ . 1]"
1 2 ASN 1.819 0.198 5 0 "[ . 1]"
1 3 LEU 4.468 0.270 9 0 "[ . 1]"
1 4 LYS 1.515 0.270 9 0 "[ . 1]"
1 5 ALA 0.419 0.081 7 0 "[ . 1]"
1 6 LEU 0.216 0.045 10 0 "[ . 1]"
1 7 ALA 0.902 0.114 9 0 "[ . 1]"
1 8 ALA 1.615 0.114 9 0 "[ . 1]"
1 9 LEU 1.918 0.157 6 0 "[ . 1]"
1 10 ALA 0.000 0.000 . 0 "[ . 1]"
1 11 LYS 0.791 0.178 7 0 "[ . 1]"
1 12 LYS 1.808 0.153 1 0 "[ . 1]"
1 13 ILE 2.886 0.206 6 0 "[ . 1]"
1 14 LEU 0.000 0.000 . 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 1 ILE H1 1 1 ILE HA 5.000 . 5.000 2.596 2.191 2.965 . 0 0 "[ . 1]" 1
2 1 1 ILE HA 1 2 ASN HD21 5.000 . 5.000 4.187 3.549 4.643 . 0 0 "[ . 1]" 1
3 1 1 ILE HA 1 2 ASN HD22 5.000 . 5.000 4.986 4.759 5.097 0.097 2 0 "[ . 1]" 1
4 1 1 ILE HB 1 1 ILE HG12 2.800 . 2.800 2.762 2.485 3.008 0.208 4 0 "[ . 1]" 1
5 1 1 ILE HB 1 2 ASN HD22 5.000 . 5.000 3.420 2.576 5.076 0.076 4 0 "[ . 1]" 1
6 1 1 ILE HG12 1 2 ASN QB 5.000 . 5.000 4.221 3.595 4.582 . 0 0 "[ . 1]" 1
7 1 1 ILE HG12 1 2 ASN HD22 5.000 . 5.000 3.845 2.300 4.997 . 0 0 "[ . 1]" 1
8 1 2 ASN H 1 2 ASN HD22 5.000 . 5.000 3.312 2.586 4.026 . 0 0 "[ . 1]" 1
9 1 2 ASN H 1 3 LEU H 5.000 . 5.000 4.406 4.344 4.481 . 0 0 "[ . 1]" 1
10 1 2 ASN HA 1 2 ASN HD22 5.000 . 5.000 4.279 3.584 5.001 0.001 2 0 "[ . 1]" 1
11 1 2 ASN HA 1 3 LEU H 3.400 . 3.400 2.645 2.594 2.760 . 0 0 "[ . 1]" 1
12 1 2 ASN HA 1 3 LEU HA 5.000 . 5.000 4.313 4.290 4.332 . 0 0 "[ . 1]" 1
13 1 2 ASN HA 1 3 LEU HB2 5.000 . 5.000 5.087 4.724 5.198 0.198 5 0 "[ . 1]" 1
14 1 2 ASN HA 1 3 LEU HG 5.000 . 5.000 4.247 3.733 5.077 0.077 9 0 "[ . 1]" 1
15 1 2 ASN HA 1 5 ALA H 5.000 . 5.000 4.896 4.615 5.081 0.081 7 0 "[ . 1]" 1
16 1 2 ASN QB 1 3 LEU H 5.000 . 5.000 1.990 1.850 2.103 . 0 0 "[ . 1]" 1
17 1 3 LEU H 1 3 LEU HB2 2.800 . 2.800 2.457 2.000 2.591 . 0 0 "[ . 1]" 1
18 1 3 LEU H 1 3 LEU QD 5.000 . 5.000 2.181 1.735 3.471 0.065 1 0 "[ . 1]" 1
19 1 3 LEU H 1 3 LEU HG 5.000 . 5.000 2.579 1.790 3.302 0.010 3 0 "[ . 1]" 1
20 1 3 LEU H 1 4 LYS HA 5.000 . 5.000 5.138 5.054 5.270 0.270 9 0 "[ . 1]" 1
21 1 3 LEU H 1 5 ALA H 5.000 . 5.000 4.413 4.140 4.564 . 0 0 "[ . 1]" 1
22 1 3 LEU HA 1 3 LEU HB2 2.800 . 2.800 2.963 2.874 2.980 0.180 6 0 "[ . 1]" 1
23 1 3 LEU HA 1 3 LEU QB 2.800 . 2.800 2.338 2.290 2.524 . 0 0 "[ . 1]" 1
24 1 3 LEU HA 1 4 LYS H 5.000 . 5.000 3.469 3.420 3.518 . 0 0 "[ . 1]" 1
25 1 3 LEU QB 1 3 LEU HG 2.800 . 2.800 2.479 2.363 2.544 . 0 0 "[ . 1]" 1
26 1 3 LEU QD 1 4 LYS H 5.000 . 5.000 3.565 3.283 3.933 . 0 0 "[ . 1]" 1
27 1 4 LYS H 1 4 LYS HB2 3.400 . 3.400 2.348 2.181 2.539 . 0 0 "[ . 1]" 1
28 1 4 LYS H 1 4 LYS QB 2.800 . 2.800 2.314 2.160 2.484 . 0 0 "[ . 1]" 1
29 1 4 LYS H 1 4 LYS HD2 5.000 . 5.000 3.948 2.919 5.055 0.055 8 0 "[ . 1]" 1
30 1 4 LYS H 1 4 LYS QE 5.000 . 5.000 4.211 3.921 4.476 . 0 0 "[ . 1]" 1
31 1 4 LYS H 1 4 LYS HG2 5.000 . 5.000 3.167 1.935 4.172 . 0 0 "[ . 1]" 1
32 1 4 LYS H 1 5 ALA H 3.400 . 3.400 2.811 2.742 2.859 . 0 0 "[ . 1]" 1
33 1 4 LYS HA 1 4 LYS HD2 5.000 . 5.000 3.812 2.359 4.505 . 0 0 "[ . 1]" 1
34 1 4 LYS HA 1 4 LYS HD3 5.000 . 5.000 3.359 1.937 4.542 . 0 0 "[ . 1]" 1
35 1 4 LYS HA 1 5 ALA H 5.000 . 5.000 3.542 3.496 3.561 . 0 0 "[ . 1]" 1
36 1 4 LYS QB 1 5 ALA H 2.800 . 2.800 2.477 2.322 2.719 . 0 0 "[ . 1]" 1
37 1 4 LYS HB2 1 4 LYS QE 5.000 . 5.000 4.003 3.326 4.416 . 0 0 "[ . 1]" 1
38 1 4 LYS HB2 1 5 ALA HA 5.000 . 5.000 4.476 4.196 4.828 . 0 0 "[ . 1]" 1
39 1 4 LYS HE2 1 4 LYS HG2 2.800 . 2.800 2.667 2.335 2.834 0.034 10 0 "[ . 1]" 1
40 1 5 ALA H 1 5 ALA HA 2.800 . 2.800 2.825 2.804 2.847 0.047 1 0 "[ . 1]" 1
41 1 6 LEU H 1 6 LEU HA 2.800 . 2.800 2.820 2.789 2.845 0.045 10 0 "[ . 1]" 1
42 1 6 LEU H 1 6 LEU QB 2.800 . 2.800 2.413 2.067 2.562 . 0 0 "[ . 1]" 1
43 1 6 LEU H 1 6 LEU HG 3.400 . 3.400 2.174 1.834 3.174 . 0 0 "[ . 1]" 1
44 1 6 LEU HA 1 6 LEU QD 3.400 . 3.400 2.190 2.033 2.822 . 0 0 "[ . 1]" 1
45 1 6 LEU HA 1 6 LEU HG 3.400 . 3.400 2.885 2.022 3.309 . 0 0 "[ . 1]" 1
46 1 6 LEU HA 1 7 ALA H 5.000 . 5.000 3.520 3.500 3.537 . 0 0 "[ . 1]" 1
47 1 6 LEU QB 1 7 ALA H . . 3.400 2.434 2.354 2.504 . 0 0 "[ . 1]" 1
48 1 6 LEU QD 1 7 ALA H 5.000 . 5.000 3.915 3.879 3.959 . 0 0 "[ . 1]" 1
49 1 6 LEU HG 1 7 ALA H 5.000 . 5.000 4.112 3.813 4.719 . 0 0 "[ . 1]" 1
50 1 7 ALA H 1 7 ALA MB 2.800 . 2.800 2.207 2.060 2.249 . 0 0 "[ . 1]" 1
51 1 7 ALA H 1 8 ALA H 3.400 . 3.400 2.661 2.580 2.715 . 0 0 "[ . 1]" 1
52 1 7 ALA HA 1 8 ALA H 3.400 . 3.400 3.490 3.463 3.514 0.114 9 0 "[ . 1]" 1
53 1 7 ALA HA 1 10 ALA H 5.000 . 5.000 3.321 3.060 3.649 . 0 0 "[ . 1]" 1
54 1 7 ALA MB 1 8 ALA HA 5.000 . 5.000 3.820 3.732 3.885 . 0 0 "[ . 1]" 1
55 1 8 ALA H 1 8 ALA MB 2.800 . 2.800 2.176 2.054 2.248 . 0 0 "[ . 1]" 1
56 1 8 ALA HA 1 9 LEU HG 5.000 . 5.000 5.071 5.053 5.094 0.094 6 0 "[ . 1]" 1
57 1 8 ALA HA 1 11 LYS H 5.000 . 5.000 3.690 3.576 3.831 . 0 0 "[ . 1]" 1
58 1 9 LEU H 1 9 LEU QB 3.400 . 3.400 2.786 2.703 2.882 . 0 0 "[ . 1]" 1
59 1 9 LEU H 1 9 LEU MD1 5.000 . 5.000 3.448 3.420 3.466 . 0 0 "[ . 1]" 1
60 1 9 LEU H 1 9 LEU HG 2.800 . 2.800 1.680 1.643 1.727 0.157 6 0 "[ . 1]" 1
61 1 9 LEU H 1 10 ALA H 3.400 . 3.400 2.510 2.442 2.586 . 0 0 "[ . 1]" 1
62 1 9 LEU HA 1 10 ALA H 5.000 . 5.000 3.528 3.515 3.545 . 0 0 "[ . 1]" 1
63 1 9 LEU HA 1 12 LYS H 5.000 . 5.000 3.774 3.512 4.057 . 0 0 "[ . 1]" 1
64 1 9 LEU QB 1 10 ALA H 5.000 . 5.000 2.601 2.375 3.279 . 0 0 "[ . 1]" 1
65 1 9 LEU MD1 1 10 ALA H 5.000 . 5.000 3.769 2.152 4.176 . 0 0 "[ . 1]" 1
66 1 9 LEU MD2 1 10 ALA H 5.000 . 5.000 4.092 3.689 4.236 . 0 0 "[ . 1]" 1
67 1 10 ALA H 1 10 ALA MB 2.800 . 2.800 2.158 2.035 2.243 . 0 0 "[ . 1]" 1
68 1 10 ALA H 1 11 LYS H 5.000 . 5.000 2.745 2.675 2.813 . 0 0 "[ . 1]" 1
69 1 10 ALA HA 1 13 ILE H 5.000 . 5.000 3.029 2.924 3.108 . 0 0 "[ . 1]" 1
70 1 11 LYS H 1 11 LYS HB2 3.400 . 3.400 2.204 2.080 2.482 . 0 0 "[ . 1]" 1
71 1 11 LYS H 1 11 LYS QB 3.400 . 3.400 2.154 2.057 2.440 . 0 0 "[ . 1]" 1
72 1 11 LYS H 1 11 LYS HG2 5.000 . 5.000 4.049 2.499 4.656 . 0 0 "[ . 1]" 1
73 1 11 LYS H 1 11 LYS QG 5.000 . 5.000 3.337 2.331 4.065 . 0 0 "[ . 1]" 1
74 1 11 LYS H 1 12 LYS H 5.000 . 5.000 2.810 2.749 2.908 . 0 0 "[ . 1]" 1
75 1 11 LYS H 1 12 LYS HD2 5.000 . 5.000 4.969 4.663 5.047 0.047 6 0 "[ . 1]" 1
76 1 11 LYS H 1 12 LYS HD3 5.000 . 5.000 3.677 3.615 3.819 . 0 0 "[ . 1]" 1
77 1 11 LYS HA 1 11 LYS HB2 2.800 . 2.800 2.787 2.465 2.978 0.178 7 0 "[ . 1]" 1
78 1 11 LYS HA 1 11 LYS QB 2.800 . 2.800 2.484 2.362 2.541 . 0 0 "[ . 1]" 1
79 1 11 LYS HA 1 11 LYS QG 3.400 . 3.400 2.269 2.083 2.765 . 0 0 "[ . 1]" 1
80 1 11 LYS HA 1 12 LYS H 5.000 . 5.000 3.508 3.480 3.539 . 0 0 "[ . 1]" 1
81 1 11 LYS HA 1 12 LYS QD 5.000 . 5.000 4.439 4.344 4.566 . 0 0 "[ . 1]" 1
82 1 11 LYS HA 1 13 ILE H 5.000 . 5.000 4.288 4.104 4.485 . 0 0 "[ . 1]" 1
83 1 11 LYS HA 1 14 LEU H 5.000 . 5.000 3.559 3.314 3.743 . 0 0 "[ . 1]" 1
84 1 11 LYS QB 1 12 LYS H . . 3.400 2.733 2.556 2.898 . 0 0 "[ . 1]" 1
85 1 11 LYS HB2 1 12 LYS H 5.000 . 5.000 3.313 2.766 3.885 . 0 0 "[ . 1]" 1
86 1 11 LYS QE 1 11 LYS HG2 2.800 . 2.800 2.308 2.032 2.527 . 0 0 "[ . 1]" 1
87 1 11 LYS HG2 1 12 LYS H 5.000 . 5.000 4.834 4.520 5.052 0.052 4 0 "[ . 1]" 1
88 1 12 LYS H 1 12 LYS HA 2.800 . 2.800 2.866 2.841 2.882 0.082 7 0 "[ . 1]" 1
89 1 12 LYS H 1 12 LYS HB2 3.400 . 3.400 2.289 2.247 2.354 . 0 0 "[ . 1]" 1
90 1 12 LYS H 1 12 LYS QB 3.400 . 3.400 2.262 2.223 2.323 . 0 0 "[ . 1]" 1
91 1 12 LYS H 1 12 LYS HD2 5.000 . 5.000 3.299 2.956 3.454 . 0 0 "[ . 1]" 1
92 1 12 LYS H 1 12 LYS QD 5.000 . 5.000 1.724 1.647 1.791 0.153 1 0 "[ . 1]" 1
93 1 12 LYS H 1 12 LYS QG 5.000 . 5.000 3.316 3.100 3.420 . 0 0 "[ . 1]" 1
94 1 12 LYS H 1 13 ILE H 5.000 . 5.000 2.444 2.374 2.530 . 0 0 "[ . 1]" 1
95 1 12 LYS HA 1 12 LYS QB 2.800 . 2.800 2.439 2.406 2.457 . 0 0 "[ . 1]" 1
96 1 12 LYS HA 1 12 LYS QE 5.000 . 5.000 4.490 4.431 4.570 . 0 0 "[ . 1]" 1
97 1 12 LYS HA 1 12 LYS QG 3.400 . 3.400 2.147 2.121 2.173 . 0 0 "[ . 1]" 1
98 1 12 LYS HA 1 13 ILE HG12 5.000 . 5.000 4.978 4.880 5.041 0.041 6 0 "[ . 1]" 1
99 1 12 LYS QB 1 12 LYS QE 3.400 . 3.400 2.480 2.243 2.594 . 0 0 "[ . 1]" 1
100 1 12 LYS QB 1 13 ILE H 5.000 . 5.000 2.823 2.704 2.951 . 0 0 "[ . 1]" 1
101 1 12 LYS HB2 1 12 LYS QZ 5.000 . 5.000 3.794 3.561 3.921 . 0 0 "[ . 1]" 1
102 1 12 LYS HD2 1 12 LYS QE 2.800 . 2.800 2.418 2.349 2.484 . 0 0 "[ . 1]" 1
103 1 12 LYS QE 1 12 LYS QG 3.400 . 3.400 2.183 2.060 2.468 . 0 0 "[ . 1]" 1
104 1 13 ILE H 1 13 ILE HA 2.800 . 2.800 2.883 2.846 2.909 0.109 7 0 "[ . 1]" 1
105 1 13 ILE H 1 13 ILE HB . . 2.800 2.659 2.551 2.697 . 0 0 "[ . 1]" 1
106 1 13 ILE H 1 13 ILE MD 5.000 . 5.000 3.131 2.879 3.407 . 0 0 "[ . 1]" 1
107 1 13 ILE H 1 13 ILE HG12 3.400 . 3.400 1.942 1.804 2.122 . 0 0 "[ . 1]" 1
108 1 13 ILE H 1 13 ILE QG 3.400 . 3.400 1.931 1.798 2.106 0.002 5 0 "[ . 1]" 1
109 1 13 ILE H 1 14 LEU H 3.400 . 3.400 2.359 2.221 2.474 . 0 0 "[ . 1]" 1
110 1 13 ILE H 1 14 LEU QB 5.000 . 5.000 4.145 3.961 4.245 . 0 0 "[ . 1]" 1
111 1 13 ILE HA 1 13 ILE HB 2.800 . 2.800 2.993 2.986 3.006 0.206 6 0 "[ . 1]" 1
112 1 13 ILE HA 1 13 ILE MD . . 3.400 2.127 2.027 2.230 . 0 0 "[ . 1]" 1
113 1 13 ILE HA 1 13 ILE MG 3.400 . 3.400 2.228 2.113 2.373 . 0 0 "[ . 1]" 1
114 1 13 ILE HA 1 14 LEU H 5.000 . 5.000 3.519 3.503 3.532 . 0 0 "[ . 1]" 1
115 1 13 ILE HB 1 14 LEU H 3.400 . 3.400 2.595 2.565 2.628 . 0 0 "[ . 1]" 1
116 1 13 ILE MG 1 14 LEU H 5.000 . 5.000 3.754 3.649 3.792 . 0 0 "[ . 1]" 1
117 1 13 ILE MG 1 14 LEU HA 5.000 . 5.000 3.929 3.761 4.012 . 0 0 "[ . 1]" 1
118 1 14 LEU H 1 14 LEU HB2 3.400 . 3.400 2.175 2.127 2.269 . 0 0 "[ . 1]" 1
119 1 14 LEU H 1 14 LEU QB 2.800 . 2.800 2.151 2.103 2.243 . 0 0 "[ . 1]" 1
120 1 14 LEU HB2 1 14 LEU MD2 3.400 . 3.400 2.350 2.223 2.440 . 0 0 "[ . 1]" 1
stop_
save_
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