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 |
|
|
651701 |
7bw5   |
36343 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_7bw5
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 118
_Distance_constraint_stats_list.Viol_count 21
_Distance_constraint_stats_list.Viol_total 3.293
_Distance_constraint_stats_list.Viol_max 0.035
_Distance_constraint_stats_list.Viol_rms 0.0015
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0105
_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 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 2 PRO 0.076 0.035 6 0 "[ . 1 .]"
1 3 LYS 0.083 0.035 6 0 "[ . 1 .]"
1 4 GLY 0.112 0.029 12 0 "[ . 1 .]"
1 5 ASP 0.015 0.015 15 0 "[ . 1 .]"
1 6 PHE 0.127 0.029 12 0 "[ . 1 .]"
1 7 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 8 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 9 VAL 0.010 0.007 8 0 "[ . 1 .]"
1 10 GLY 0.010 0.007 8 0 "[ . 1 .]"
1 11 ASP 0.006 0.006 15 0 "[ . 1 .]"
1 12 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 13 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 14 ILE 0.000 0.000 . 0 "[ . 1 .]"
1 15 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 16 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 17 GLY 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 GLY QA 1 2 PRO HA 2.000 . 6.000 4.031 4.017 4.046 . 0 0 "[ . 1 .]" 1
2 1 1 GLY QA 1 2 PRO QB 2.000 . 7.000 4.274 4.251 4.293 . 0 0 "[ . 1 .]" 1
3 1 1 GLY QA 1 3 LYS H 2.000 . 6.000 4.822 4.544 4.905 . 0 0 "[ . 1 .]" 1
4 1 1 GLY QA 1 9 VAL H 2.000 . 7.000 3.219 3.040 3.844 . 0 0 "[ . 1 .]" 1
5 1 1 GLY QA 1 11 ASP H 2.000 . 6.000 4.998 4.470 5.387 . 0 0 "[ . 1 .]" 1
6 1 1 GLY QA 1 12 GLY H 2.000 . 6.000 4.116 3.921 4.451 . 0 0 "[ . 1 .]" 1
7 1 1 GLY QA 1 13 ARG H 2.000 . 6.000 3.880 3.436 4.544 . 0 0 "[ . 1 .]" 1
8 1 1 GLY QA 1 13 ARG HA 2.000 . 7.000 2.278 1.965 3.026 . 0 0 "[ . 1 .]" 1
9 1 2 PRO HA 1 2 PRO QD 2.000 . 6.000 3.460 3.424 3.529 . 0 0 "[ . 1 .]" 1
10 1 2 PRO HA 1 3 LYS H 2.000 . 3.500 3.502 3.484 3.535 0.035 6 0 "[ . 1 .]" 1
11 1 2 PRO HA 1 3 LYS HA 2.000 . 6.000 4.524 4.512 4.556 . 0 0 "[ . 1 .]" 1
12 1 2 PRO HA 1 11 ASP H 2.000 . 3.500 2.435 1.994 2.754 . 0 0 "[ . 1 .]" 1
13 1 2 PRO HA 1 12 GLY H 2.000 . 5.000 3.281 3.002 3.477 . 0 0 "[ . 1 .]" 1
14 1 2 PRO QB 1 3 LYS H 2.000 . 4.500 1.954 1.880 2.161 . 0 0 "[ . 1 .]" 1
15 1 2 PRO QD 1 3 LYS H 2.000 . 6.000 3.248 2.531 3.456 . 0 0 "[ . 1 .]" 1
16 1 2 PRO QD 1 4 GLY H 2.000 . 6.000 5.193 5.130 5.222 . 0 0 "[ . 1 .]" 1
17 1 2 PRO QG 1 3 LYS H 2.000 . 4.500 1.887 1.865 1.980 . 0 0 "[ . 1 .]" 1
18 1 3 LYS H 1 3 LYS QB 2.000 . 4.500 2.244 2.145 2.326 . 0 0 "[ . 1 .]" 1
19 1 3 LYS H 1 3 LYS QD 2.000 . 6.000 4.351 3.517 4.780 . 0 0 "[ . 1 .]" 1
20 1 3 LYS H 1 3 LYS QE 2.000 . 6.000 4.624 3.142 5.317 . 0 0 "[ . 1 .]" 1
21 1 3 LYS H 1 3 LYS QG 2.000 . 6.000 3.937 3.793 4.110 . 0 0 "[ . 1 .]" 1
22 1 3 LYS H 1 4 GLY H 2.000 . 5.000 4.033 3.974 4.153 . 0 0 "[ . 1 .]" 1
23 1 3 LYS HA 1 4 GLY H 2.000 . 2.900 2.276 2.217 2.306 . 0 0 "[ . 1 .]" 1
24 1 3 LYS HA 1 11 ASP H 2.000 . 5.000 4.313 3.890 5.006 0.006 15 0 "[ . 1 .]" 1
25 1 3 LYS HA 1 11 ASP HA 2.000 . 6.000 5.434 5.014 5.952 . 0 0 "[ . 1 .]" 1
26 1 3 LYS HA 1 11 ASP QB 2.000 . 4.500 2.521 2.113 3.031 . 0 0 "[ . 1 .]" 1
27 1 3 LYS HA 1 12 GLY H 2.000 . 5.000 3.994 3.751 4.623 . 0 0 "[ . 1 .]" 1
28 1 3 LYS QB 1 4 GLY H 2.000 . 4.500 3.962 3.892 4.027 . 0 0 "[ . 1 .]" 1
29 1 3 LYS QG 1 4 GLY H 2.000 . 4.500 3.771 3.577 3.943 . 0 0 "[ . 1 .]" 1
30 1 4 GLY H 1 5 ASP H 2.000 . 5.000 4.188 3.186 4.386 . 0 0 "[ . 1 .]" 1
31 1 4 GLY H 1 6 PHE H 2.000 . 5.000 4.901 4.283 5.029 0.029 12 0 "[ . 1 .]" 1
32 1 4 GLY H 1 12 GLY H 2.000 . 5.000 3.037 2.730 3.621 . 0 0 "[ . 1 .]" 1
33 1 4 GLY H 1 12 GLY QA 2.000 . 3.900 2.830 2.471 3.226 . 0 0 "[ . 1 .]" 1
34 1 4 GLY H 1 13 ARG H 2.000 . 5.000 4.659 4.418 4.932 . 0 0 "[ . 1 .]" 1
35 1 4 GLY H 1 14 ILE MG 2.000 . 8.400 5.075 3.994 6.926 . 0 0 "[ . 1 .]" 1
36 1 4 GLY QA 1 5 ASP H 2.000 . 4.500 2.222 2.170 2.279 . 0 0 "[ . 1 .]" 1
37 1 4 GLY QA 1 5 ASP HA 2.000 . 6.000 3.952 3.938 4.106 . 0 0 "[ . 1 .]" 1
38 1 4 GLY QA 1 6 PHE H 2.000 . 6.000 3.292 3.096 3.643 . 0 0 "[ . 1 .]" 1
39 1 4 GLY QA 1 13 ARG H 2.000 . 6.000 3.175 2.907 3.372 . 0 0 "[ . 1 .]" 1
40 1 4 GLY QA 1 14 ILE QG 2.000 . 7.500 3.481 1.826 4.655 . 0 0 "[ . 1 .]" 1
41 1 5 ASP H 1 5 ASP QB 2.000 . 5.000 2.684 2.276 3.013 . 0 0 "[ . 1 .]" 1
42 1 5 ASP H 1 6 PHE H 2.000 . 5.000 2.063 1.887 2.705 . 0 0 "[ . 1 .]" 1
43 1 5 ASP HA 1 6 PHE H 2.000 . 3.500 3.366 2.935 3.515 0.015 15 0 "[ . 1 .]" 1
44 1 5 ASP HA 1 6 PHE HA 2.000 . 6.000 4.535 4.381 4.578 . 0 0 "[ . 1 .]" 1
45 1 5 ASP QB 1 6 PHE H 2.000 . 4.500 3.341 2.776 3.800 . 0 0 "[ . 1 .]" 1
46 1 5 ASP QB 1 6 PHE QD 2.000 . 7.000 3.560 2.413 5.192 . 0 0 "[ . 1 .]" 1
47 1 6 PHE H 1 6 PHE QB 2.000 . 4.500 2.555 2.312 2.870 . 0 0 "[ . 1 .]" 1
48 1 6 PHE H 1 7 PRO QD 2.000 . 6.000 3.660 3.212 3.904 . 0 0 "[ . 1 .]" 1
49 1 6 PHE HA 1 7 PRO QD 2.000 . 3.900 2.045 2.001 2.087 . 0 0 "[ . 1 .]" 1
50 1 6 PHE HA 1 7 PRO QG 2.000 . 6.000 3.970 3.908 4.029 . 0 0 "[ . 1 .]" 1
51 1 6 PHE QB 1 7 PRO QD 2.000 . 5.500 3.624 3.467 3.812 . 0 0 "[ . 1 .]" 1
52 1 6 PHE QB 1 13 ARG HE 2.000 . 6.000 4.102 2.376 5.314 . 0 0 "[ . 1 .]" 1
53 1 6 PHE QB 1 13 ARG QG 2.000 . 7.000 3.197 1.861 4.824 . 0 0 "[ . 1 .]" 1
54 1 6 PHE QD 1 7 PRO QD 2.000 . 5.500 3.790 2.855 4.430 . 0 0 "[ . 1 .]" 1
55 1 6 PHE QD 1 13 ARG QG 2.000 . 8.400 4.184 1.960 6.129 . 0 0 "[ . 1 .]" 1
56 1 6 PHE QD 1 14 ILE MG 2.000 . 8.900 5.494 4.498 6.413 . 0 0 "[ . 1 .]" 1
57 1 6 PHE QD 1 16 ALA MB 2.000 . 8.400 4.651 2.080 6.282 . 0 0 "[ . 1 .]" 1
58 1 7 PRO HA 1 8 ASP H 2.000 . 2.900 2.174 2.149 2.262 . 0 0 "[ . 1 .]" 1
59 1 7 PRO HA 1 12 GLY H 2.000 . 5.000 3.529 2.906 3.948 . 0 0 "[ . 1 .]" 1
60 1 7 PRO HA 1 13 ARG H 2.000 . 5.000 4.150 3.947 4.538 . 0 0 "[ . 1 .]" 1
61 1 7 PRO QB 1 8 ASP H 2.000 . 5.000 3.522 3.184 3.763 . 0 0 "[ . 1 .]" 1
62 1 7 PRO QB 1 9 VAL H 2.000 . 7.000 4.952 4.779 5.259 . 0 0 "[ . 1 .]" 1
63 1 7 PRO QD 1 8 ASP H 2.000 . 6.000 4.873 4.702 4.992 . 0 0 "[ . 1 .]" 1
64 1 8 ASP H 1 8 ASP QB 2.000 . 4.500 2.919 2.599 3.224 . 0 0 "[ . 1 .]" 1
65 1 8 ASP H 1 9 VAL H 2.000 . 3.500 2.034 1.950 2.276 . 0 0 "[ . 1 .]" 1
66 1 8 ASP H 1 10 GLY H 2.000 . 5.000 3.176 2.735 3.584 . 0 0 "[ . 1 .]" 1
67 1 8 ASP H 1 12 GLY H 2.000 . 5.000 3.762 3.110 4.110 . 0 0 "[ . 1 .]" 1
68 1 8 ASP H 1 13 ARG H 2.000 . 5.000 4.207 3.714 4.745 . 0 0 "[ . 1 .]" 1
69 1 8 ASP HA 1 9 VAL H 2.000 . 5.000 3.549 3.542 3.573 . 0 0 "[ . 1 .]" 1
70 1 8 ASP HA 1 9 VAL QG 2.000 . 7.400 4.086 3.646 4.692 . 0 0 "[ . 1 .]" 1
71 1 8 ASP QB 1 9 VAL H 2.000 . 4.500 3.322 2.963 3.375 . 0 0 "[ . 1 .]" 1
72 1 8 ASP QB 1 13 ARG QB 2.000 . 5.500 2.929 2.207 3.509 . 0 0 "[ . 1 .]" 1
73 1 8 ASP QB 1 13 ARG QD 2.000 . 7.000 3.024 2.124 4.503 . 0 0 "[ . 1 .]" 1
74 1 8 ASP QB 1 13 ARG HE 2.000 . 6.000 4.041 1.964 5.256 . 0 0 "[ . 1 .]" 1
75 1 8 ASP QB 1 13 ARG QG 2.000 . 5.500 3.151 1.973 4.385 . 0 0 "[ . 1 .]" 1
76 1 9 VAL H 1 9 VAL HB 2.000 . 3.500 3.124 2.862 3.408 . 0 0 "[ . 1 .]" 1
77 1 9 VAL H 1 9 VAL QG 2.000 . 5.900 2.656 2.215 2.966 . 0 0 "[ . 1 .]" 1
78 1 9 VAL H 1 10 GLY H 2.000 . 5.000 2.488 2.150 2.796 . 0 0 "[ . 1 .]" 1
79 1 9 VAL H 1 13 ARG QB 2.000 . 6.000 4.755 4.403 5.036 . 0 0 "[ . 1 .]" 1
80 1 9 VAL HA 1 10 GLY H 2.000 . 2.900 2.741 2.566 2.907 0.007 8 0 "[ . 1 .]" 1
81 1 9 VAL HB 1 10 GLY H 2.000 . 5.000 4.423 4.111 4.653 . 0 0 "[ . 1 .]" 1
82 1 9 VAL QG 1 10 GLY H 2.000 . 5.900 3.589 3.381 3.748 . 0 0 "[ . 1 .]" 1
83 1 10 GLY H 1 11 ASP H 2.000 . 5.000 3.636 3.190 3.898 . 0 0 "[ . 1 .]" 1
84 1 10 GLY H 1 12 GLY H 2.000 . 5.000 4.280 3.644 4.594 . 0 0 "[ . 1 .]" 1
85 1 10 GLY QA 1 11 ASP H 2.000 . 3.900 2.197 2.138 2.311 . 0 0 "[ . 1 .]" 1
86 1 10 GLY QA 1 11 ASP HA 2.000 . 6.000 3.956 3.938 3.998 . 0 0 "[ . 1 .]" 1
87 1 10 GLY QA 1 12 GLY H 2.000 . 5.000 3.818 3.552 4.117 . 0 0 "[ . 1 .]" 1
88 1 11 ASP H 1 11 ASP QB 2.000 . 3.900 2.452 2.256 2.727 . 0 0 "[ . 1 .]" 1
89 1 11 ASP H 1 12 GLY H 2.000 . 3.500 2.048 1.968 2.166 . 0 0 "[ . 1 .]" 1
90 1 11 ASP HA 1 12 GLY H 2.000 . 4.000 3.492 3.227 3.552 . 0 0 "[ . 1 .]" 1
91 1 12 GLY H 1 13 ARG H 2.000 . 5.000 4.317 4.199 4.368 . 0 0 "[ . 1 .]" 1
92 1 12 GLY QA 1 13 ARG H 2.000 . 3.900 2.243 2.200 2.274 . 0 0 "[ . 1 .]" 1
93 1 13 ARG H 1 13 ARG QB 2.000 . 4.500 2.671 2.284 3.014 . 0 0 "[ . 1 .]" 1
94 1 13 ARG H 1 13 ARG QD 2.000 . 6.000 4.286 3.070 5.070 . 0 0 "[ . 1 .]" 1
95 1 13 ARG H 1 13 ARG QG 2.000 . 6.000 2.960 1.920 4.100 . 0 0 "[ . 1 .]" 1
96 1 13 ARG H 1 14 ILE H 2.000 . 5.000 4.491 4.406 4.542 . 0 0 "[ . 1 .]" 1
97 1 13 ARG HA 1 14 ILE H 2.000 . 2.900 2.419 2.181 2.676 . 0 0 "[ . 1 .]" 1
98 1 13 ARG QB 1 14 ILE H 2.000 . 4.500 2.689 1.976 3.396 . 0 0 "[ . 1 .]" 1
99 1 13 ARG QG 1 14 ILE H 2.000 . 6.000 2.995 1.942 4.206 . 0 0 "[ . 1 .]" 1
100 1 14 ILE H 1 14 ILE MD 2.000 . 6.500 3.107 2.019 4.335 . 0 0 "[ . 1 .]" 1
101 1 14 ILE H 1 14 ILE QG 2.000 . 6.000 2.594 1.943 4.222 . 0 0 "[ . 1 .]" 1
102 1 14 ILE H 1 14 ILE MG 2.000 . 6.500 3.184 1.964 3.940 . 0 0 "[ . 1 .]" 1
103 1 14 ILE H 1 15 LEU H 2.000 . 2.900 2.170 1.931 2.761 . 0 0 "[ . 1 .]" 1
104 1 14 ILE HA 1 15 LEU H 2.000 . 5.000 3.242 2.848 3.551 . 0 0 "[ . 1 .]" 1
105 1 14 ILE QG 1 15 LEU H 2.000 . 6.000 3.508 1.924 4.360 . 0 0 "[ . 1 .]" 1
106 1 14 ILE MG 1 15 LEU H 2.000 . 6.500 3.895 1.914 4.406 . 0 0 "[ . 1 .]" 1
107 1 15 LEU H 1 15 LEU QB 2.000 . 4.500 2.565 2.202 3.310 . 0 0 "[ . 1 .]" 1
108 1 15 LEU H 1 15 LEU QD 2.000 . 7.400 3.202 1.861 3.940 . 0 0 "[ . 1 .]" 1
109 1 15 LEU H 1 15 LEU HG 2.000 . 5.000 4.049 2.373 4.913 . 0 0 "[ . 1 .]" 1
110 1 15 LEU H 1 16 ALA H 2.000 . 5.000 4.126 2.909 4.580 . 0 0 "[ . 1 .]" 1
111 1 15 LEU HA 1 16 ALA H 2.000 . 2.900 2.260 2.140 2.587 . 0 0 "[ . 1 .]" 1
112 1 15 LEU HA 1 16 ALA MB 2.000 . 6.500 4.016 3.805 4.411 . 0 0 "[ . 1 .]" 1
113 1 15 LEU QB 1 16 ALA H 2.000 . 4.500 3.389 2.583 3.901 . 0 0 "[ . 1 .]" 1
114 1 15 LEU QD 1 16 ALA H 2.000 . 7.400 3.012 1.969 4.452 . 0 0 "[ . 1 .]" 1
115 1 16 ALA H 1 16 ALA MB 2.000 . 5.000 2.465 2.244 2.723 . 0 0 "[ . 1 .]" 1
116 1 16 ALA H 1 17 GLY H 2.000 . 5.000 3.363 2.073 4.418 . 0 0 "[ . 1 .]" 1
117 1 16 ALA HA 1 17 GLY H 2.000 . 5.000 2.703 2.144 3.571 . 0 0 "[ . 1 .]" 1
118 1 16 ALA MB 1 17 GLY H 2.000 . 6.500 3.188 1.966 3.719 . 0 0 "[ . 1 .]" 1
stop_
save_
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