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 |
|
|
586027 |
2mwl   |
25335 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mwl
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 96
_Distance_constraint_stats_list.Viol_count 463
_Distance_constraint_stats_list.Viol_total 632.280
_Distance_constraint_stats_list.Viol_max 0.213
_Distance_constraint_stats_list.Viol_rms 0.0391
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0165
_Distance_constraint_stats_list.Viol_average_violations_only 0.0683
_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 VAL 1.351 0.063 16 0 "[ . 1 . 2]"
1 2 ALA 3.618 0.131 8 0 "[ . 1 . 2]"
1 3 ARG 0.737 0.116 19 0 "[ . 1 . 2]"
1 4 GLY 0.124 0.024 18 0 "[ . 1 . 2]"
1 5 TRP 17.453 0.195 8 0 "[ . 1 . 2]"
1 6 LYS 1.847 0.166 20 0 "[ . 1 . 2]"
1 7 ARG 2.026 0.166 20 0 "[ . 1 . 2]"
1 8 LYS 4.454 0.213 12 0 "[ . 1 . 2]"
1 9 CYS 3.526 0.213 12 0 "[ . 1 . 2]"
1 10 PRO 1.198 0.076 20 0 "[ . 1 . 2]"
1 11 LEU 10.328 0.181 16 0 "[ . 1 . 2]"
1 12 PHE 7.934 0.195 8 0 "[ . 1 . 2]"
1 13 GLY 1.999 0.074 11 0 "[ . 1 . 2]"
1 14 LYS 4.947 0.181 16 0 "[ . 1 . 2]"
1 15 GLY 1.007 0.071 19 0 "[ . 1 . 2]"
1 16 GLY 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 1 VAL HA 1 2 ALA H . . 3.500 3.548 3.493 3.563 0.063 16 0 "[ . 1 . 2]" 1
2 1 1 VAL QG 1 2 ALA H . . 4.000 2.975 1.905 3.183 . 0 0 "[ . 1 . 2]" 1
3 1 1 VAL QG 1 5 TRP HD1 . . 3.500 3.320 3.153 3.509 0.009 8 0 "[ . 1 . 2]" 1
4 1 1 VAL QG 1 5 TRP HH2 . . 3.500 3.471 3.108 3.530 0.030 20 0 "[ . 1 . 2]" 1
5 1 2 ALA H 1 2 ALA MB . . 3.500 2.441 2.384 2.452 . 0 0 "[ . 1 . 2]" 1
6 1 2 ALA H 1 3 ARG H . . 3.500 3.518 3.482 3.545 0.045 15 0 "[ . 1 . 2]" 1
7 1 2 ALA HA 1 3 ARG H . . 3.500 3.335 3.328 3.349 . 0 0 "[ . 1 . 2]" 1
8 1 2 ALA MB 1 3 ARG H . . 3.800 1.737 1.733 1.743 . 0 0 "[ . 1 . 2]" 1
9 1 2 ALA MB 1 5 TRP HH2 . . 3.500 3.613 3.606 3.631 0.131 8 0 "[ . 1 . 2]" 1
10 1 3 ARG H 1 3 ARG QB . . 3.500 2.798 2.454 3.068 . 0 0 "[ . 1 . 2]" 1
11 1 3 ARG H 1 3 ARG QD . . 4.000 3.401 1.878 4.001 0.001 10 0 "[ . 1 . 2]" 1
12 1 3 ARG H 1 3 ARG QG . . 4.000 2.672 1.935 4.116 0.116 19 0 "[ . 1 . 2]" 1
13 1 3 ARG H 1 4 GLY H . . 3.500 1.873 1.859 1.896 . 0 0 "[ . 1 . 2]" 1
14 1 3 ARG HA 1 4 GLY H . . 3.500 3.500 3.493 3.515 0.015 9 0 "[ . 1 . 2]" 1
15 1 3 ARG QB 1 4 GLY H . . 3.500 3.170 2.694 3.524 0.024 18 0 "[ . 1 . 2]" 1
16 1 3 ARG QD 1 4 GLY H . . 4.500 3.802 1.968 4.427 . 0 0 "[ . 1 . 2]" 1
17 1 3 ARG QG 1 4 GLY H . . 4.500 3.104 1.973 4.446 . 0 0 "[ . 1 . 2]" 1
18 1 4 GLY H 1 5 TRP H . . 3.500 2.638 2.628 2.649 . 0 0 "[ . 1 . 2]" 1
19 1 4 GLY QA 1 5 TRP H . . 3.500 2.911 2.905 2.913 . 0 0 "[ . 1 . 2]" 1
20 1 5 TRP H 1 5 TRP HB2 . . 3.800 2.228 2.219 2.245 . 0 0 "[ . 1 . 2]" 1
21 1 5 TRP H 1 5 TRP HB3 . . 3.800 3.523 3.517 3.535 . 0 0 "[ . 1 . 2]" 1
22 1 5 TRP H 1 6 LYS H . . 3.500 3.167 3.141 3.202 . 0 0 "[ . 1 . 2]" 1
23 1 5 TRP H 1 12 PHE QB . . 5.000 5.175 5.163 5.195 0.195 8 0 "[ . 1 . 2]" 1
24 1 5 TRP HA 1 6 LYS H . . 3.500 2.840 2.815 2.861 . 0 0 "[ . 1 . 2]" 1
25 1 5 TRP HA 1 11 LEU H . . 4.300 4.387 4.362 4.402 0.102 2 0 "[ . 1 . 2]" 1
26 1 5 TRP HA 1 12 PHE QE . . 4.300 4.422 4.410 4.439 0.139 8 0 "[ . 1 . 2]" 1
27 1 5 TRP QB 1 6 LYS H . . 3.800 3.832 3.820 3.846 0.046 8 0 "[ . 1 . 2]" 1
28 1 5 TRP QB 1 12 PHE H . . 4.800 4.807 4.755 4.828 0.028 20 0 "[ . 1 . 2]" 1
29 1 5 TRP QB 1 12 PHE QD . . 3.500 2.075 2.057 2.094 . 0 0 "[ . 1 . 2]" 1
30 1 5 TRP HD1 1 11 LEU QD . . 3.500 3.605 3.598 3.610 0.110 20 0 "[ . 1 . 2]" 1
31 1 5 TRP HD1 1 12 PHE QB . . 3.800 3.017 2.933 3.063 . 0 0 "[ . 1 . 2]" 1
32 1 5 TRP HH2 1 11 LEU QB . . 3.800 3.465 3.417 3.556 . 0 0 "[ . 1 . 2]" 1
33 1 5 TRP HH2 1 11 LEU QD . . 3.500 3.647 3.634 3.655 0.155 17 0 "[ . 1 . 2]" 1
34 1 5 TRP HZ2 1 10 PRO QG . . 4.000 4.060 4.049 4.076 0.076 20 0 "[ . 1 . 2]" 1
35 1 6 LYS H 1 6 LYS QB . . 3.800 2.439 2.416 2.530 . 0 0 "[ . 1 . 2]" 1
36 1 6 LYS H 1 6 LYS QD . . 3.800 3.511 2.848 3.922 0.122 17 0 "[ . 1 . 2]" 1
37 1 6 LYS H 1 6 LYS QG . . 4.000 3.715 3.088 4.090 0.090 17 0 "[ . 1 . 2]" 1
38 1 6 LYS H 1 7 ARG H . . 3.500 2.760 2.679 2.870 . 0 0 "[ . 1 . 2]" 1
39 1 6 LYS H 1 9 CYS HA . . 3.500 3.466 3.426 3.508 0.008 2 0 "[ . 1 . 2]" 1
40 1 6 LYS HA 1 7 ARG H . . 3.500 3.538 3.521 3.549 0.049 17 0 "[ . 1 . 2]" 1
41 1 6 LYS QB 1 7 ARG H . . 3.800 2.013 1.854 2.054 . 0 0 "[ . 1 . 2]" 1
42 1 6 LYS QD 1 7 ARG H . . 4.200 3.975 1.906 4.366 0.166 20 0 "[ . 1 . 2]" 1
43 1 6 LYS QG 1 7 ARG H . . 4.200 3.903 2.932 3.996 . 0 0 "[ . 1 . 2]" 1
44 1 7 ARG H 1 7 ARG QB . . 3.500 2.249 2.126 2.393 . 0 0 "[ . 1 . 2]" 1
45 1 7 ARG H 1 7 ARG QD . . 4.000 3.174 2.436 3.942 . 0 0 "[ . 1 . 2]" 1
46 1 7 ARG H 1 7 ARG QG . . 4.000 3.221 2.573 4.063 0.063 17 0 "[ . 1 . 2]" 1
47 1 7 ARG H 1 8 LYS H . . 3.500 2.852 2.773 2.941 . 0 0 "[ . 1 . 2]" 1
48 1 7 ARG HA 1 8 LYS H . . 3.500 3.549 3.540 3.555 0.055 17 0 "[ . 1 . 2]" 1
49 1 7 ARG HA 1 9 CYS H . . 4.000 3.930 3.876 4.036 0.036 2 0 "[ . 1 . 2]" 1
50 1 7 ARG QB 1 8 LYS H . . 4.500 2.017 1.909 2.110 . 0 0 "[ . 1 . 2]" 1
51 1 7 ARG QD 1 8 LYS H . . 4.800 4.167 3.721 4.700 . 0 0 "[ . 1 . 2]" 1
52 1 7 ARG QG 1 8 LYS H . . 4.500 3.967 3.789 4.058 . 0 0 "[ . 1 . 2]" 1
53 1 8 LYS H 1 8 LYS QB . . 3.800 2.576 2.160 2.676 . 0 0 "[ . 1 . 2]" 1
54 1 8 LYS H 1 8 LYS QD . . 3.800 2.772 1.872 3.756 . 0 0 "[ . 1 . 2]" 1
55 1 8 LYS H 1 8 LYS QG . . 3.800 2.358 1.876 3.616 . 0 0 "[ . 1 . 2]" 1
56 1 8 LYS H 1 9 CYS H . . 3.500 3.466 3.406 3.554 0.054 2 0 "[ . 1 . 2]" 1
57 1 8 LYS HA 1 9 CYS H . . 3.500 2.651 2.594 2.689 . 0 0 "[ . 1 . 2]" 1
58 1 8 LYS QB 1 9 CYS H . . 4.000 4.000 3.906 4.041 0.041 8 0 "[ . 1 . 2]" 1
59 1 8 LYS QD 1 9 CYS H . . 4.500 4.593 4.548 4.615 0.115 19 0 "[ . 1 . 2]" 1
60 1 8 LYS QG 1 9 CYS H . . 4.500 4.208 3.987 4.713 0.213 12 0 "[ . 1 . 2]" 1
61 1 9 CYS H 1 9 CYS HB2 . . 3.800 3.069 2.530 3.601 . 0 0 "[ . 1 . 2]" 1
62 1 9 CYS H 1 9 CYS HB3 . . 3.800 3.167 2.705 3.613 . 0 0 "[ . 1 . 2]" 1
63 1 10 PRO HB2 1 11 LEU H . . 5.300 3.200 3.149 3.251 . 0 0 "[ . 1 . 2]" 1
64 1 10 PRO HB3 1 11 LEU H . . 5.300 4.063 4.034 4.092 . 0 0 "[ . 1 . 2]" 1
65 1 10 PRO QG 1 11 LEU H . . 4.000 2.197 2.143 2.253 . 0 0 "[ . 1 . 2]" 1
66 1 10 PRO QG 1 12 PHE H . . 4.000 3.626 3.557 3.708 . 0 0 "[ . 1 . 2]" 1
67 1 11 LEU H 1 11 LEU QB . . 3.500 2.431 2.418 2.448 . 0 0 "[ . 1 . 2]" 1
68 1 11 LEU H 1 11 LEU QD . . 3.800 3.491 3.440 3.568 . 0 0 "[ . 1 . 2]" 1
69 1 11 LEU H 1 12 PHE H . . 3.500 1.898 1.886 1.908 . 0 0 "[ . 1 . 2]" 1
70 1 11 LEU H 1 14 LYS HA . . 5.300 5.464 5.453 5.481 0.181 16 0 "[ . 1 . 2]" 1
71 1 11 LEU HA 1 12 PHE H . . 3.500 3.513 3.508 3.516 0.016 19 0 "[ . 1 . 2]" 1
72 1 11 LEU QB 1 12 PHE H . . 4.500 2.738 2.708 2.760 . 0 0 "[ . 1 . 2]" 1
73 1 11 LEU QD 1 12 PHE H . . 4.900 2.651 2.575 2.771 . 0 0 "[ . 1 . 2]" 1
74 1 11 LEU QD 1 14 LYS H . . 4.800 4.290 4.241 4.379 . 0 0 "[ . 1 . 2]" 1
75 1 12 PHE H 1 12 PHE HB2 . . 3.800 2.112 2.106 2.116 . 0 0 "[ . 1 . 2]" 1
76 1 12 PHE H 1 12 PHE HB3 . . 3.800 3.226 3.213 3.236 . 0 0 "[ . 1 . 2]" 1
77 1 12 PHE H 1 13 GLY H . . 3.500 3.142 3.105 3.181 . 0 0 "[ . 1 . 2]" 1
78 1 12 PHE HA 1 12 PHE QD . . 4.000 2.087 2.069 2.106 . 0 0 "[ . 1 . 2]" 1
79 1 12 PHE HA 1 13 GLY H . . 3.500 3.573 3.571 3.574 0.074 11 0 "[ . 1 . 2]" 1
80 1 12 PHE HB2 1 12 PHE QE . . 5.000 4.395 4.393 4.396 . 0 0 "[ . 1 . 2]" 1
81 1 12 PHE HB2 1 13 GLY H . . 5.000 3.165 3.144 3.191 . 0 0 "[ . 1 . 2]" 1
82 1 12 PHE HB3 1 12 PHE QE . . 5.000 4.499 4.499 4.500 . 0 0 "[ . 1 . 2]" 1
83 1 12 PHE HB3 1 13 GLY H . . 5.000 2.317 2.261 2.371 . 0 0 "[ . 1 . 2]" 1
84 1 13 GLY H 1 14 LYS H . . 3.500 2.747 2.697 3.127 . 0 0 "[ . 1 . 2]" 1
85 1 13 GLY HA2 1 14 LYS H . . 3.500 2.854 2.643 2.881 . 0 0 "[ . 1 . 2]" 1
86 1 13 GLY HA3 1 14 LYS H . . 3.500 3.527 3.520 3.567 0.067 16 0 "[ . 1 . 2]" 1
87 1 14 LYS H 1 14 LYS QB . . 3.800 2.340 2.074 2.565 . 0 0 "[ . 1 . 2]" 1
88 1 14 LYS H 1 14 LYS QD . . 4.000 3.864 3.603 4.101 0.101 13 0 "[ . 1 . 2]" 1
89 1 14 LYS H 1 14 LYS QG . . 4.000 2.846 1.991 3.996 . 0 0 "[ . 1 . 2]" 1
90 1 14 LYS H 1 15 GLY H . . 3.500 3.048 2.926 3.379 . 0 0 "[ . 1 . 2]" 1
91 1 14 LYS HA 1 15 GLY H . . 3.500 3.549 3.533 3.571 0.071 19 0 "[ . 1 . 2]" 1
92 1 14 LYS QB 1 15 GLY H . . 4.000 2.779 1.935 3.387 . 0 0 "[ . 1 . 2]" 1
93 1 14 LYS QD 1 15 GLY H . . 4.800 4.186 2.472 4.807 0.007 7 0 "[ . 1 . 2]" 1
94 1 14 LYS QG 1 15 GLY H . . 4.500 2.949 1.961 4.208 . 0 0 "[ . 1 . 2]" 1
95 1 15 GLY H 1 16 GLY H . . 3.500 2.962 2.112 3.433 . 0 0 "[ . 1 . 2]" 1
96 1 15 GLY QA 1 16 GLY H . . 3.500 2.395 2.145 2.819 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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