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 |
|
|
584132 |
2rum   |
11580 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rum
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 104
_Distance_constraint_stats_list.Viol_count 233
_Distance_constraint_stats_list.Viol_total 721.530
_Distance_constraint_stats_list.Viol_max 0.437
_Distance_constraint_stats_list.Viol_rms 0.0753
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0173
_Distance_constraint_stats_list.Viol_average_violations_only 0.1548
_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 2 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LYS 0.014 0.004 16 0 "[ . 1 . 2]"
1 4 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 THR 0.043 0.010 11 0 "[ . 1 . 2]"
1 7 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 TYR 0.022 0.002 4 0 "[ . 1 . 2]"
1 10 PHE 0.132 0.010 11 0 "[ . 1 . 2]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 GLY 0.818 0.123 19 0 "[ . 1 . 2]"
1 13 PHE 3.157 0.123 19 0 "[ . 1 . 2]"
1 14 ASN 8.200 0.424 18 0 "[ . 1 . 2]"
1 15 PHE 5.405 0.277 10 0 "[ . 1 . 2]"
1 16 SER 8.286 0.437 20 0 "[ . 1 . 2]"
1 17 GLN 10.960 0.434 17 0 "[ . 1 . 2]"
1 18 ILE 15.868 0.424 18 0 "[ . 1 . 2]"
1 19 LEU 19.248 0.437 20 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 2 TRP H 1 2 TRP HA . . 3.000 2.921 2.908 2.929 . 0 0 "[ . 1 . 2]" 1
2 1 2 TRP HA 1 2 TRP HD1 . . 5.000 3.335 2.327 4.548 . 0 0 "[ . 1 . 2]" 1
3 1 2 TRP HA 1 2 TRP HE3 . . 5.000 3.953 2.291 4.894 . 0 0 "[ . 1 . 2]" 1
4 1 2 TRP HA 1 3 LYS H . . 3.500 3.479 3.464 3.499 . 0 0 "[ . 1 . 2]" 1
5 1 2 TRP HB2 1 3 LYS H . . 5.000 3.519 2.941 4.011 . 0 0 "[ . 1 . 2]" 1
6 1 3 LYS H 1 3 LYS HA . . 3.000 2.873 2.865 2.888 . 0 0 "[ . 1 . 2]" 1
7 1 3 LYS H 1 3 LYS QG . . 5.000 2.089 1.933 2.304 . 0 0 "[ . 1 . 2]" 1
8 1 3 LYS H 1 4 THR H . . 3.000 2.427 2.380 2.446 . 0 0 "[ . 1 . 2]" 1
9 1 3 LYS HA 1 4 THR H . . 3.500 3.435 3.354 3.464 . 0 0 "[ . 1 . 2]" 1
10 1 3 LYS HB2 1 4 THR H . . 5.000 4.009 3.891 4.187 . 0 0 "[ . 1 . 2]" 1
11 1 3 LYS HB2 1 6 THR H . . 5.000 4.902 4.646 5.004 0.004 16 0 "[ . 1 . 2]" 1
12 1 3 LYS HB3 1 4 THR H . . 5.000 4.149 4.030 4.284 . 0 0 "[ . 1 . 2]" 1
13 1 4 THR H 1 4 THR HA . . 3.000 2.758 2.747 2.781 . 0 0 "[ . 1 . 2]" 1
14 1 6 THR H 1 6 THR HA . . 3.000 2.843 2.771 2.890 . 0 0 "[ . 1 . 2]" 1
15 1 6 THR H 1 7 LEU H . . 3.000 2.553 2.375 2.752 . 0 0 "[ . 1 . 2]" 1
16 1 6 THR H 1 8 LYS H . . 5.000 3.681 3.417 3.879 . 0 0 "[ . 1 . 2]" 1
17 1 6 THR H 1 9 TYR H . . 5.000 4.887 4.625 4.980 . 0 0 "[ . 1 . 2]" 1
18 1 6 THR H 1 10 PHE H . . 5.000 4.976 4.759 5.010 0.010 11 0 "[ . 1 . 2]" 1
19 1 7 LEU H 1 7 LEU MD1 . . 5.000 3.566 2.376 4.302 . 0 0 "[ . 1 . 2]" 1
20 1 7 LEU H 1 7 LEU MD2 . . 5.000 3.884 2.672 4.445 . 0 0 "[ . 1 . 2]" 1
21 1 7 LEU H 1 7 LEU HG . . 5.000 3.539 2.185 4.610 . 0 0 "[ . 1 . 2]" 1
22 1 7 LEU H 1 8 LYS H . . 3.000 2.279 2.274 2.285 . 0 0 "[ . 1 . 2]" 1
23 1 8 LYS H 1 8 LYS HA . . 3.000 2.906 2.868 2.909 . 0 0 "[ . 1 . 2]" 1
24 1 8 LYS H 1 8 LYS QG . . 5.000 4.014 3.955 4.083 . 0 0 "[ . 1 . 2]" 1
25 1 8 LYS H 1 9 TYR H . . 4.000 2.619 2.609 2.762 . 0 0 "[ . 1 . 2]" 1
26 1 8 LYS HA 1 9 TYR H . . 4.000 3.570 3.569 3.571 . 0 0 "[ . 1 . 2]" 1
27 1 8 LYS QB 1 9 TYR H . . 5.000 2.059 2.028 2.140 . 0 0 "[ . 1 . 2]" 1
28 1 8 LYS QB 1 9 TYR QD . . 5.000 3.816 3.430 4.332 . 0 0 "[ . 1 . 2]" 1
29 1 8 LYS QG 1 9 TYR H . . 5.000 3.331 2.961 3.672 . 0 0 "[ . 1 . 2]" 1
30 1 8 LYS QG 1 9 TYR QD . . 5.000 3.256 2.703 3.814 . 0 0 "[ . 1 . 2]" 1
31 1 8 LYS QG 1 9 TYR QE . . 5.000 4.771 4.410 4.982 . 0 0 "[ . 1 . 2]" 1
32 1 9 TYR H 1 9 TYR HA . . 3.000 2.895 2.893 2.922 . 0 0 "[ . 1 . 2]" 1
33 1 9 TYR H 1 9 TYR QD . . 5.000 3.610 3.485 3.823 . 0 0 "[ . 1 . 2]" 1
34 1 9 TYR H 1 10 PHE QD . . 5.000 5.001 4.997 5.002 0.002 4 0 "[ . 1 . 2]" 1
35 1 9 TYR HA 1 9 TYR QE . . 5.000 4.406 4.294 4.449 . 0 0 "[ . 1 . 2]" 1
36 1 9 TYR HA 1 10 PHE H . . 5.000 3.545 3.544 3.546 . 0 0 "[ . 1 . 2]" 1
37 1 9 TYR QB 1 10 PHE H . . 5.000 2.629 2.593 2.649 . 0 0 "[ . 1 . 2]" 1
38 1 9 TYR QB 1 10 PHE QE . . 5.000 4.701 4.668 4.957 . 0 0 "[ . 1 . 2]" 1
39 1 9 TYR QB 1 11 GLY H . . 5.000 4.279 4.269 4.281 . 0 0 "[ . 1 . 2]" 1
40 1 9 TYR QD 1 10 PHE H . . 5.000 4.538 4.427 4.570 . 0 0 "[ . 1 . 2]" 1
41 1 9 TYR QD 1 10 PHE HA . . 5.000 4.838 4.459 4.992 . 0 0 "[ . 1 . 2]" 1
42 1 10 PHE H 1 10 PHE HA . . 3.000 2.899 2.883 2.901 . 0 0 "[ . 1 . 2]" 1
43 1 10 PHE H 1 10 PHE QD . . 5.000 3.282 3.260 3.329 . 0 0 "[ . 1 . 2]" 1
44 1 10 PHE HA 1 10 PHE QE . . 5.000 4.395 4.307 4.424 . 0 0 "[ . 1 . 2]" 1
45 1 10 PHE HB2 1 10 PHE QE . . 5.000 4.387 4.370 4.394 . 0 0 "[ . 1 . 2]" 1
46 1 10 PHE HB2 1 11 GLY H . . 5.000 3.663 3.603 3.704 . 0 0 "[ . 1 . 2]" 1
47 1 10 PHE HB3 1 10 PHE QE . . 5.000 4.424 4.411 4.454 . 0 0 "[ . 1 . 2]" 1
48 1 10 PHE HB3 1 11 GLY H . . 5.000 3.888 3.838 3.967 . 0 0 "[ . 1 . 2]" 1
49 1 10 PHE QD 1 13 PHE H . . 4.500 4.393 4.215 4.495 . 0 0 "[ . 1 . 2]" 1
50 1 10 PHE QD 1 13 PHE QE . . 4.500 4.504 4.503 4.506 0.006 9 0 "[ . 1 . 2]" 1
51 1 12 GLY H 1 12 GLY HA2 . . 3.000 2.794 2.778 2.838 . 0 0 "[ . 1 . 2]" 1
52 1 12 GLY H 1 12 GLY HA3 . . 3.000 2.295 2.294 2.299 . 0 0 "[ . 1 . 2]" 1
53 1 12 GLY H 1 13 PHE H . . 3.000 2.716 2.593 2.753 . 0 0 "[ . 1 . 2]" 1
54 1 12 GLY HA2 1 13 PHE H . . 4.000 3.451 3.402 3.464 . 0 0 "[ . 1 . 2]" 1
55 1 12 GLY HA3 1 13 PHE H . . 3.000 3.041 3.018 3.123 0.123 19 0 "[ . 1 . 2]" 1
56 1 13 PHE H 1 13 PHE HA . . 3.000 2.891 2.884 2.913 . 0 0 "[ . 1 . 2]" 1
57 1 13 PHE H 1 13 PHE QD . . 5.000 4.204 4.187 4.209 . 0 0 "[ . 1 . 2]" 1
58 1 13 PHE H 1 14 ASN H . . 3.000 2.446 2.371 2.736 . 0 0 "[ . 1 . 2]" 1
59 1 13 PHE HA 1 13 PHE QE . . 5.000 4.593 4.217 4.688 . 0 0 "[ . 1 . 2]" 1
60 1 13 PHE HA 1 14 ASN H . . 4.000 3.404 3.027 3.499 . 0 0 "[ . 1 . 2]" 1
61 1 13 PHE HB2 1 13 PHE QE . . 5.000 4.376 4.371 4.392 . 0 0 "[ . 1 . 2]" 1
62 1 13 PHE HB3 1 13 PHE QE . . 5.000 4.460 4.450 4.499 . 0 0 "[ . 1 . 2]" 1
63 1 13 PHE QD 1 14 ASN H . . 5.000 3.780 3.644 4.309 . 0 0 "[ . 1 . 2]" 1
64 1 13 PHE QD 1 17 GLN H . . 5.000 5.113 5.088 5.121 0.121 16 0 "[ . 1 . 2]" 1
65 1 14 ASN H 1 14 ASN HA . . 3.000 2.852 2.833 2.927 . 0 0 "[ . 1 . 2]" 1
66 1 14 ASN H 1 15 PHE H . . 3.000 2.518 2.144 2.613 . 0 0 "[ . 1 . 2]" 1
67 1 14 ASN H 1 18 ILE H . . 5.000 5.402 5.395 5.424 0.424 18 0 "[ . 1 . 2]" 1
68 1 14 ASN HA 1 14 ASN HD22 . . 5.000 3.506 3.391 3.575 . 0 0 "[ . 1 . 2]" 1
69 1 14 ASN HA 1 15 PHE H . . 4.000 3.355 3.333 3.438 . 0 0 "[ . 1 . 2]" 1
70 1 14 ASN HB2 1 15 PHE H . . 5.000 3.334 3.107 3.406 . 0 0 "[ . 1 . 2]" 1
71 1 14 ASN HB3 1 15 PHE H . . 5.000 4.099 3.892 4.158 . 0 0 "[ . 1 . 2]" 1
72 1 14 ASN HD22 1 17 GLN HB2 . . 5.000 4.989 4.779 5.013 0.013 20 0 "[ . 1 . 2]" 1
73 1 14 ASN HD22 1 17 GLN HB3 . . 5.000 4.981 4.538 5.014 0.014 19 0 "[ . 1 . 2]" 1
74 1 15 PHE H 1 15 PHE HA . . 3.000 2.714 2.711 2.721 . 0 0 "[ . 1 . 2]" 1
75 1 15 PHE H 1 15 PHE QD . . 5.000 3.091 3.088 3.095 . 0 0 "[ . 1 . 2]" 1
76 1 15 PHE H 1 18 ILE H . . 5.000 4.638 4.618 4.646 . 0 0 "[ . 1 . 2]" 1
77 1 15 PHE HA 1 15 PHE QE . . 5.000 4.027 4.025 4.032 . 0 0 "[ . 1 . 2]" 1
78 1 15 PHE HA 1 16 SER H . . 4.000 3.499 3.497 3.506 . 0 0 "[ . 1 . 2]" 1
79 1 15 PHE QB 1 16 SER H . . 5.000 2.861 2.838 2.869 . 0 0 "[ . 1 . 2]" 1
80 1 15 PHE QD 1 18 ILE HB . . 5.000 5.270 5.247 5.277 0.277 10 0 "[ . 1 . 2]" 1
81 1 15 PHE QD 1 18 ILE MD . . 5.000 2.170 2.036 2.237 . 0 0 "[ . 1 . 2]" 1
82 1 15 PHE QD 1 18 ILE HG12 . . 5.000 3.658 3.530 3.707 . 0 0 "[ . 1 . 2]" 1
83 1 15 PHE QD 1 19 LEU H . . 5.000 4.991 4.989 4.994 . 0 0 "[ . 1 . 2]" 1
84 1 15 PHE QE 1 19 LEU MD1 . . 5.000 4.542 4.540 4.542 . 0 0 "[ . 1 . 2]" 1
85 1 16 SER H 1 16 SER HA . . 3.000 2.855 2.848 2.858 . 0 0 "[ . 1 . 2]" 1
86 1 16 SER H 1 17 GLN H . . 3.000 2.505 2.495 2.527 . 0 0 "[ . 1 . 2]" 1
87 1 16 SER H 1 19 LEU H . . 5.000 4.359 4.353 4.381 . 0 0 "[ . 1 . 2]" 1
88 1 16 SER H 1 19 LEU HA . . 5.000 5.414 5.408 5.437 0.437 20 0 "[ . 1 . 2]" 1
89 1 16 SER QB 1 17 GLN H . . 5.000 2.960 2.684 3.465 . 0 0 "[ . 1 . 2]" 1
90 1 17 GLN H 1 17 GLN HA . . 3.000 2.917 2.916 2.918 . 0 0 "[ . 1 . 2]" 1
91 1 17 GLN H 1 18 ILE H . . 3.000 2.445 2.429 2.450 . 0 0 "[ . 1 . 2]" 1
92 1 17 GLN H 1 19 LEU HA . . 5.000 5.427 5.423 5.434 0.434 17 0 "[ . 1 . 2]" 1
93 1 17 GLN HA 1 18 ILE H . . 4.000 3.567 3.566 3.568 . 0 0 "[ . 1 . 2]" 1
94 1 17 GLN HB2 1 17 GLN HE22 . . 5.000 4.244 3.263 4.940 . 0 0 "[ . 1 . 2]" 1
95 1 17 GLN HB2 1 18 ILE H . . 5.000 3.195 3.043 3.463 . 0 0 "[ . 1 . 2]" 1
96 1 17 GLN HB3 1 18 ILE H . . 5.000 2.382 2.249 2.479 . 0 0 "[ . 1 . 2]" 1
97 1 17 GLN HE21 1 18 ILE H . . 5.000 4.514 3.617 5.001 0.001 11 0 "[ . 1 . 2]" 1
98 1 18 ILE H 1 18 ILE HA . . 3.000 2.852 2.851 2.855 . 0 0 "[ . 1 . 2]" 1
99 1 18 ILE H 1 18 ILE MD . . 5.000 3.852 3.843 3.866 . 0 0 "[ . 1 . 2]" 1
100 1 18 ILE H 1 18 ILE HG12 . . 5.000 2.801 2.770 2.856 . 0 0 "[ . 1 . 2]" 1
101 1 18 ILE H 1 18 ILE HG13 . . 5.000 2.312 2.302 2.325 . 0 0 "[ . 1 . 2]" 1
102 1 18 ILE H 1 19 LEU HA . . 5.000 4.839 4.831 4.841 . 0 0 "[ . 1 . 2]" 1
103 1 18 ILE HB 1 19 LEU HA . . 5.000 5.121 5.109 5.146 0.146 17 0 "[ . 1 . 2]" 1
104 1 19 LEU H 1 19 LEU HA . . 3.000 2.572 2.571 2.574 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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