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 |
|
|
610657 |
5ki0   |
30110 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5ki0
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 123
_Distance_constraint_stats_list.Viol_count 87
_Distance_constraint_stats_list.Viol_total 130.248
_Distance_constraint_stats_list.Viol_max 0.801
_Distance_constraint_stats_list.Viol_rms 0.0551
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0106
_Distance_constraint_stats_list.Viol_average_violations_only 0.1497
_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 ARG 0.084 0.061 4 0 "[ . 1]"
1 2 ALA 6.392 0.801 9 3 "[ *- +1]"
1 3 ILE 5.111 0.291 1 0 "[ . 1]"
1 4 GLY 2.236 0.226 1 0 "[ . 1]"
1 5 GLY 3.451 0.801 9 3 "[ *- +1]"
1 6 GLY 0.035 0.012 4 0 "[ . 1]"
1 7 LEU 0.275 0.070 8 0 "[ . 1]"
1 8 SER 0.045 0.036 5 0 "[ . 1]"
1 9 SER 0.000 0.000 . 0 "[ . 1]"
1 10 VAL 0.045 0.043 3 0 "[ . 1]"
1 11 GLY 0.129 0.056 7 0 "[ . 1]"
1 12 GLY 0.092 0.056 7 0 "[ . 1]"
1 13 GLY 0.006 0.006 6 0 "[ . 1]"
1 14 SER 0.445 0.062 3 0 "[ . 1]"
1 15 SER 3.147 0.289 6 0 "[ . 1]"
1 16 THR 3.218 0.289 6 0 "[ . 1]"
1 17 ILE 0.448 0.111 10 0 "[ . 1]"
1 18 LYS 0.022 0.022 2 0 "[ . 1]"
1 19 TYR 0.221 0.111 10 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 ARG HA 1 2 ALA H 2.500 . 2.900 2.613 2.192 2.922 0.022 4 0 "[ . 1]" 1
2 1 1 ARG HA 1 2 ALA MB 4.000 . 6.500 4.176 4.009 4.393 . 0 0 "[ . 1]" 1
3 1 1 ARG HA 1 3 ILE H 4.000 . 6.000 3.954 3.511 4.318 . 0 0 "[ . 1]" 1
4 1 1 ARG QB 1 1 ARG HE 4.000 . 6.500 2.253 1.799 3.967 0.001 4 0 "[ . 1]" 1
5 1 1 ARG QB 1 2 ALA H 4.000 . 5.500 2.322 1.825 3.240 . 0 0 "[ . 1]" 1
6 1 1 ARG QB 1 3 ILE H 4.000 . 6.500 2.276 2.164 2.437 . 0 0 "[ . 1]" 1
7 1 1 ARG QD 1 2 ALA H 4.000 . 6.500 4.372 3.592 5.110 . 0 0 "[ . 1]" 1
8 1 1 ARG QG 1 2 ALA H 4.000 . 5.500 3.487 1.739 4.180 0.061 4 0 "[ . 1]" 1
9 1 1 ARG QG 1 3 ILE H 4.000 . 6.500 4.113 2.521 4.469 . 0 0 "[ . 1]" 1
10 1 2 ALA H 1 2 ALA MB 2.500 . 3.400 2.285 2.227 2.446 . 0 0 "[ . 1]" 1
11 1 2 ALA H 1 3 ILE H 4.000 . 5.000 2.461 2.034 2.644 . 0 0 "[ . 1]" 1
12 1 2 ALA H 1 3 ILE HA 4.000 . 7.000 4.911 4.552 5.104 . 0 0 "[ . 1]" 1
13 1 2 ALA H 1 3 ILE MG 4.000 . 7.000 4.402 3.671 5.692 . 0 0 "[ . 1]" 1
14 1 2 ALA HA 1 3 ILE H 2.500 . 2.900 3.188 3.185 3.191 0.291 1 0 "[ . 1]" 1
15 1 2 ALA HA 1 3 ILE HB 4.000 . 6.000 5.462 5.328 5.594 . 0 0 "[ . 1]" 1
16 1 2 ALA HA 1 3 ILE MG 4.000 . 7.500 5.009 4.569 5.984 . 0 0 "[ . 1]" 1
17 1 2 ALA MB 1 3 ILE H 3.000 . 4.000 3.260 3.256 3.265 . 0 0 "[ . 1]" 1
18 1 2 ALA MB 1 3 ILE HA 4.000 . 7.000 4.021 3.985 4.057 . 0 0 "[ . 1]" 1
19 1 2 ALA MB 1 4 GLY H 4.000 . 7.000 4.077 3.902 4.352 . 0 0 "[ . 1]" 1
20 1 2 ALA MB 1 5 GLY QA 4.000 . 7.000 7.322 6.782 7.801 0.801 9 3 "[ *- +1]" 1
21 1 3 ILE H 1 3 ILE HB 3.000 . 3.500 2.443 2.233 2.634 . 0 0 "[ . 1]" 1
22 1 3 ILE H 1 3 ILE QG 4.000 . 5.500 3.786 2.185 4.137 . 0 0 "[ . 1]" 1
23 1 3 ILE H 1 4 GLY H 4.000 . 5.000 2.549 2.310 2.689 . 0 0 "[ . 1]" 1
24 1 3 ILE HA 1 3 ILE MD 4.000 . 5.500 2.945 2.204 3.710 . 0 0 "[ . 1]" 1
25 1 3 ILE HA 1 3 ILE MG 3.000 . 3.800 3.073 2.268 3.191 . 0 0 "[ . 1]" 1
26 1 3 ILE HA 1 4 GLY H 2.500 . 2.900 3.124 3.120 3.126 0.226 1 0 "[ . 1]" 1
27 1 3 ILE HB 1 4 GLY H 4.000 . 5.000 4.182 3.684 4.337 . 0 0 "[ . 1]" 1
28 1 3 ILE QG 1 4 GLY H 4.000 . 6.500 4.505 4.234 4.876 . 0 0 "[ . 1]" 1
29 1 3 ILE MG 1 4 GLY H 4.000 . 5.500 3.196 3.046 4.116 . 0 0 "[ . 1]" 1
30 1 3 ILE MG 1 4 GLY QA 4.000 . 7.500 3.425 3.182 4.005 . 0 0 "[ . 1]" 1
31 1 3 ILE MG 1 5 GLY H 4.000 . 6.500 4.124 3.169 5.087 . 0 0 "[ . 1]" 1
32 1 3 ILE MG 1 5 GLY QA 4.000 . 7.500 4.597 3.220 5.238 . 0 0 "[ . 1]" 1
33 1 4 GLY HA3 1 5 GLY H 4.000 . 5.000 3.207 2.223 3.548 . 0 0 "[ . 1]" 1
34 1 5 GLY H 1 6 GLY H 3.000 . 3.500 2.931 2.274 3.512 0.012 4 0 "[ . 1]" 1
35 1 6 GLY H 1 7 LEU H 3.000 . 3.500 3.388 2.930 3.509 0.009 8 0 "[ . 1]" 1
36 1 6 GLY H 1 7 LEU HA 4.000 . 7.000 5.021 4.640 5.338 . 0 0 "[ . 1]" 1
37 1 6 GLY H 1 7 LEU QB 4.000 . 7.500 5.293 4.675 5.630 . 0 0 "[ . 1]" 1
38 1 6 GLY QA 1 7 LEU H 2.500 . 3.400 2.241 2.133 2.492 . 0 0 "[ . 1]" 1
39 1 7 LEU H 1 7 LEU MD1 4.000 . 5.500 3.735 3.175 4.087 . 0 0 "[ . 1]" 1
40 1 7 LEU H 1 7 LEU MD2 4.000 . 5.500 2.175 1.730 3.900 0.070 8 0 "[ . 1]" 1
41 1 7 LEU HA 1 7 LEU MD1 4.000 . 5.500 2.466 2.101 3.816 . 0 0 "[ . 1]" 1
42 1 7 LEU HA 1 7 LEU MD2 2.500 . 3.200 2.268 2.127 2.477 . 0 0 "[ . 1]" 1
43 1 7 LEU HA 1 8 SER H 3.000 . 3.500 3.420 3.337 3.507 0.007 9 0 "[ . 1]" 1
44 1 7 LEU HA 1 10 VAL H 4.000 . 5.000 3.411 3.222 3.785 . 0 0 "[ . 1]" 1
45 1 7 LEU HA 1 10 VAL HB 4.000 . 5.000 3.194 2.472 4.257 . 0 0 "[ . 1]" 1
46 1 7 LEU HA 1 10 VAL MG1 4.000 . 5.500 3.790 2.288 4.282 . 0 0 "[ . 1]" 1
47 1 7 LEU MD2 1 8 SER HA 4.000 . 7.500 5.782 5.688 5.917 . 0 0 "[ . 1]" 1
48 1 8 SER H 1 8 SER HB2 3.000 . 3.500 2.630 2.343 3.536 0.036 5 0 "[ . 1]" 1
49 1 8 SER H 1 9 SER H 3.000 . 3.500 2.488 2.314 2.710 . 0 0 "[ . 1]" 1
50 1 8 SER H 1 10 VAL H 4.000 . 6.000 4.030 3.729 4.184 . 0 0 "[ . 1]" 1
51 1 8 SER HA 1 10 VAL H 4.000 . 5.000 3.817 3.639 4.331 . 0 0 "[ . 1]" 1
52 1 8 SER HA 1 10 VAL MG1 4.000 . 7.000 3.401 3.292 3.568 . 0 0 "[ . 1]" 1
53 1 8 SER HA 1 10 VAL MG2 4.000 . 7.000 5.873 5.776 5.900 . 0 0 "[ . 1]" 1
54 1 9 SER H 1 9 SER QB 3.000 . 4.000 2.477 2.277 2.664 . 0 0 "[ . 1]" 1
55 1 9 SER H 1 10 VAL H 3.000 . 3.500 2.265 2.200 2.403 . 0 0 "[ . 1]" 1
56 1 9 SER H 1 10 VAL MG1 4.000 . 6.500 3.940 3.093 4.431 . 0 0 "[ . 1]" 1
57 1 9 SER H 1 10 VAL MG2 4.000 . 6.500 5.480 5.461 5.488 . 0 0 "[ . 1]" 1
58 1 9 SER HA 1 10 VAL H 4.000 . 5.000 3.397 3.363 3.526 . 0 0 "[ . 1]" 1
59 1 9 SER HA 1 10 VAL MG1 4.000 . 7.500 4.558 4.336 4.892 . 0 0 "[ . 1]" 1
60 1 9 SER HA 1 10 VAL MG2 4.000 . 7.500 6.032 6.010 6.061 . 0 0 "[ . 1]" 1
61 1 9 SER QB 1 10 VAL H 4.000 . 5.500 3.137 2.621 3.555 . 0 0 "[ . 1]" 1
62 1 9 SER QB 1 10 VAL MG1 4.000 . 7.500 4.767 3.807 5.213 . 0 0 "[ . 1]" 1
63 1 9 SER QB 1 10 VAL MG2 4.000 . 7.500 5.321 5.030 5.559 . 0 0 "[ . 1]" 1
64 1 10 VAL H 1 10 VAL HB 3.000 . 3.500 2.363 2.199 2.750 . 0 0 "[ . 1]" 1
65 1 10 VAL H 1 10 VAL MG1 2.500 . 3.400 2.348 1.798 2.627 0.002 9 0 "[ . 1]" 1
66 1 10 VAL H 1 10 VAL MG2 4.000 . 5.500 3.695 3.627 3.728 . 0 0 "[ . 1]" 1
67 1 10 VAL H 1 11 GLY H 4.000 . 5.000 4.592 4.534 4.655 . 0 0 "[ . 1]" 1
68 1 10 VAL HA 1 10 VAL MG1 3.000 . 3.800 3.182 3.158 3.191 . 0 0 "[ . 1]" 1
69 1 10 VAL HA 1 10 VAL MG2 3.000 . 3.800 2.271 2.209 2.507 . 0 0 "[ . 1]" 1
70 1 10 VAL HA 1 11 GLY H 2.500 . 2.900 2.239 2.151 2.426 . 0 0 "[ . 1]" 1
71 1 10 VAL HB 1 11 GLY H 4.000 . 5.000 4.153 3.924 4.406 . 0 0 "[ . 1]" 1
72 1 10 VAL MG1 1 11 GLY H 4.000 . 5.500 3.605 2.826 4.199 . 0 0 "[ . 1]" 1
73 1 10 VAL MG1 1 13 GLY H 4.000 . 6.500 3.827 2.786 4.676 . 0 0 "[ . 1]" 1
74 1 10 VAL MG2 1 11 GLY H 4.000 . 5.500 2.353 1.757 2.718 0.043 3 0 "[ . 1]" 1
75 1 10 VAL MG2 1 13 GLY H 4.000 . 6.500 3.631 3.094 5.092 . 0 0 "[ . 1]" 1
76 1 11 GLY HA3 1 12 GLY H 3.000 . 3.500 3.243 2.331 3.556 0.056 7 0 "[ . 1]" 1
77 1 12 GLY H 1 13 GLY H 3.000 . 3.500 2.710 1.794 3.267 0.006 6 0 "[ . 1]" 1
78 1 14 SER H 1 15 SER H 2.500 . 2.900 2.540 2.304 2.691 . 0 0 "[ . 1]" 1
79 1 14 SER HA 1 15 SER H 3.000 . 3.500 3.511 3.334 3.562 0.062 3 0 "[ . 1]" 1
80 1 15 SER H 1 16 THR H 4.000 . 5.000 2.495 2.310 2.821 . 0 0 "[ . 1]" 1
81 1 15 SER H 1 16 THR HA 4.000 . 6.000 4.844 4.669 5.130 . 0 0 "[ . 1]" 1
82 1 15 SER H 1 17 ILE H 4.000 . 6.000 4.624 4.343 5.074 . 0 0 "[ . 1]" 1
83 1 15 SER HA 1 16 THR H 2.500 . 2.900 3.170 3.164 3.189 0.289 6 0 "[ . 1]" 1
84 1 15 SER HA 1 17 ILE H 4.000 . 5.000 3.692 3.119 4.473 . 0 0 "[ . 1]" 1
85 1 16 THR H 1 16 THR HB 4.000 . 5.000 3.449 2.646 3.624 . 0 0 "[ . 1]" 1
86 1 16 THR H 1 16 THR MG 4.000 . 5.500 2.306 1.625 3.747 0.175 1 0 "[ . 1]" 1
87 1 16 THR H 1 17 ILE H 4.000 . 5.000 2.580 2.328 2.836 . 0 0 "[ . 1]" 1
88 1 16 THR HA 1 16 THR MG 3.000 . 3.800 2.408 2.237 2.950 . 0 0 "[ . 1]" 1
89 1 16 THR HA 1 17 ILE H 3.000 . 3.500 3.482 3.350 3.560 0.060 10 0 "[ . 1]" 1
90 1 16 THR HA 1 17 ILE HB 4.000 . 6.000 5.758 5.603 5.963 . 0 0 "[ . 1]" 1
91 1 16 THR HA 1 17 ILE MG 4.000 . 7.500 4.888 4.708 5.191 . 0 0 "[ . 1]" 1
92 1 16 THR HB 1 17 ILE H 4.000 . 5.000 3.746 2.542 4.298 . 0 0 "[ . 1]" 1
93 1 17 ILE H 1 17 ILE HB 3.000 . 3.500 2.580 2.442 2.760 . 0 0 "[ . 1]" 1
94 1 17 ILE H 1 17 ILE QG 4.000 . 5.500 4.028 3.938 4.073 . 0 0 "[ . 1]" 1
95 1 17 ILE H 1 17 ILE MG 4.000 . 5.500 1.995 1.787 2.228 0.013 7 0 "[ . 1]" 1
96 1 17 ILE H 1 18 LYS H 4.000 . 5.000 2.462 2.239 2.772 . 0 0 "[ . 1]" 1
97 1 17 ILE HA 1 18 LYS H 3.000 . 3.500 3.452 3.381 3.522 0.022 2 0 "[ . 1]" 1
98 1 17 ILE HA 1 19 TYR H 4.000 . 6.000 5.309 4.344 6.027 0.027 1 0 "[ . 1]" 1
99 1 17 ILE HB 1 18 LYS H 4.000 . 5.000 4.067 3.873 4.237 . 0 0 "[ . 1]" 1
100 1 17 ILE QG 1 19 TYR QD 4.000 . 7.500 4.603 3.984 5.293 . 0 0 "[ . 1]" 1
101 1 17 ILE QG 1 19 TYR QE 4.000 . 7.500 5.540 4.143 6.176 . 0 0 "[ . 1]" 1
102 1 17 ILE MG 1 18 LYS H 4.000 . 5.500 2.299 1.975 2.596 . 0 0 "[ . 1]" 1
103 1 17 ILE MG 1 18 LYS HA 4.000 . 6.500 3.592 3.266 3.808 . 0 0 "[ . 1]" 1
104 1 17 ILE MG 1 19 TYR H 4.000 . 6.500 2.414 1.689 3.262 0.111 10 0 "[ . 1]" 1
105 1 17 ILE MG 1 19 TYR QD 4.000 . 7.500 3.361 2.053 3.969 . 0 0 "[ . 1]" 1
106 1 17 ILE MG 1 19 TYR QE 4.000 . 7.500 3.637 2.502 4.446 . 0 0 "[ . 1]" 1
107 1 18 LYS H 1 18 LYS QD 4.000 . 5.500 3.563 2.462 4.287 . 0 0 "[ . 1]" 1
108 1 18 LYS H 1 19 TYR H 4.000 . 5.000 3.115 2.717 3.517 . 0 0 "[ . 1]" 1
109 1 18 LYS H 1 19 TYR QD 4.000 . 6.500 4.707 4.278 5.050 . 0 0 "[ . 1]" 1
110 1 18 LYS HA 1 19 TYR H 2.500 . 2.900 2.549 2.254 2.896 . 0 0 "[ . 1]" 1
111 1 18 LYS HA 1 19 TYR QD 4.000 . 6.500 3.640 2.950 4.283 . 0 0 "[ . 1]" 1
112 1 18 LYS QB 1 19 TYR H 4.000 . 6.500 3.931 3.832 4.038 . 0 0 "[ . 1]" 1
113 1 18 LYS QB 1 19 TYR QD 4.000 . 8.500 5.161 4.716 5.627 . 0 0 "[ . 1]" 1
114 1 18 LYS QD 1 19 TYR H 4.000 . 6.500 4.411 3.015 4.987 . 0 0 "[ . 1]" 1
115 1 18 LYS QD 1 19 TYR QD 4.000 . 7.500 4.678 3.813 6.042 . 0 0 "[ . 1]" 1
116 1 18 LYS QD 1 19 TYR QE 4.000 . 8.500 5.346 4.546 6.061 . 0 0 "[ . 1]" 1
117 1 18 LYS QG 1 19 TYR QD 4.000 . 7.500 4.512 3.496 5.757 . 0 0 "[ . 1]" 1
118 1 19 TYR H 1 19 TYR HB2 4.000 . 5.000 3.198 2.618 3.615 . 0 0 "[ . 1]" 1
119 1 19 TYR H 1 19 TYR HB3 4.000 . 5.000 3.605 2.956 3.985 . 0 0 "[ . 1]" 1
120 1 19 TYR H 1 19 TYR QD 4.000 . 5.500 2.633 1.804 3.289 . 0 0 "[ . 1]" 1
121 1 19 TYR HA 1 19 TYR QD 4.000 . 5.500 2.944 2.468 3.630 . 0 0 "[ . 1]" 1
122 1 19 TYR HA 1 19 TYR QE 4.000 . 6.500 4.791 4.508 5.499 . 0 0 "[ . 1]" 1
123 1 19 TYR HB3 1 19 TYR QD 3.000 . 3.800 2.440 2.336 2.572 . 0 0 "[ . 1]" 1
stop_
save_
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