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 |
|
|
626937 |
5xrx   |
36098 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5xrx
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 119
_Distance_constraint_stats_list.Viol_count 564
_Distance_constraint_stats_list.Viol_total 820.126
_Distance_constraint_stats_list.Viol_max 0.848
_Distance_constraint_stats_list.Viol_rms 0.0616
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0172
_Distance_constraint_stats_list.Viol_average_violations_only 0.0727
_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 GLU 7.025 0.848 12 9 "[ * ** *- 1 + *. ** 2]"
1 2 PHE 2.361 0.083 12 0 "[ . 1 . 2]"
1 3 LYS 2.260 0.092 20 0 "[ . 1 . 2]"
1 4 ARG 10.050 0.848 12 9 "[ * ** *- 1 + *. ** 2]"
1 5 ILE 9.391 0.389 15 0 "[ . 1 . 2]"
1 6 VAL 2.118 0.099 18 0 "[ . 1 . 2]"
1 7 GLN 1.260 0.111 15 0 "[ . 1 . 2]"
1 8 ARG 3.909 0.171 8 0 "[ . 1 . 2]"
1 9 ILE 11.363 0.247 6 0 "[ . 1 . 2]"
1 10 LYS 5.444 0.173 18 0 "[ . 1 . 2]"
1 11 ASP 5.245 0.251 18 0 "[ . 1 . 2]"
1 12 PHE 7.593 0.251 18 0 "[ . 1 . 2]"
1 13 LEU 2.257 0.065 11 0 "[ . 1 . 2]"
1 14 ARG 1.005 0.063 13 0 "[ . 1 . 2]"
1 15 ASN 0.237 0.016 1 0 "[ . 1 . 2]"
1 16 LEU 0.807 0.177 12 0 "[ . 1 . 2]"
1 17 VAL 0.777 0.177 12 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 GLU H1 1 1 GLU QB . . 3.300 2.711 2.410 3.281 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLU H1 1 1 GLU QG . . 3.500 2.681 2.070 3.365 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLU H1 1 2 PHE H . . 3.200 2.561 1.992 3.138 . 0 0 "[ . 1 . 2]" 1
4 1 1 GLU HA 1 2 PHE H . . 3.500 3.535 3.499 3.560 0.060 18 0 "[ . 1 . 2]" 1
5 1 1 GLU QB 1 2 PHE H . . 3.500 2.309 1.895 3.158 . 0 0 "[ . 1 . 2]" 1
6 1 1 GLU HB3 1 4 ARG H . . 3.500 3.523 2.751 4.348 0.848 12 9 "[ * ** *- 1 + *. ** 2]" 1
7 1 1 GLU QG 1 2 PHE H . . 3.800 3.682 1.869 3.802 0.002 17 0 "[ . 1 . 2]" 1
8 1 2 PHE H 1 2 PHE QB . . 3.500 2.990 2.983 3.000 . 0 0 "[ . 1 . 2]" 1
9 1 2 PHE H 1 3 LYS H . . 3.000 2.612 2.597 2.641 . 0 0 "[ . 1 . 2]" 1
10 1 2 PHE HA 1 3 LYS H . . 3.300 3.150 3.131 3.184 . 0 0 "[ . 1 . 2]" 1
11 1 2 PHE QB 1 3 LYS H . . 3.500 3.559 3.510 3.583 0.083 12 0 "[ . 1 . 2]" 1
12 1 2 PHE HB2 1 12 PHE QD . . 4.600 4.624 4.605 4.651 0.051 18 0 "[ . 1 . 2]" 1
13 1 2 PHE HB2 1 12 PHE QE . . 4.900 3.549 2.854 3.860 . 0 0 "[ . 1 . 2]" 1
14 1 2 PHE QE 1 9 ILE MD . . 4.000 3.246 1.875 3.992 . 0 0 "[ . 1 . 2]" 1
15 1 2 PHE QE 1 12 PHE QD . . 4.000 2.754 2.130 3.852 . 0 0 "[ . 1 . 2]" 1
16 1 3 LYS H 1 3 LYS QB . . 3.500 2.944 2.701 3.018 . 0 0 "[ . 1 . 2]" 1
17 1 3 LYS H 1 3 LYS QD . . 3.800 3.135 1.890 3.796 . 0 0 "[ . 1 . 2]" 1
18 1 3 LYS H 1 3 LYS QG . . 3.800 2.239 1.932 3.473 . 0 0 "[ . 1 . 2]" 1
19 1 3 LYS H 1 4 ARG H . . 3.000 1.879 1.828 1.918 . 0 0 "[ . 1 . 2]" 1
20 1 3 LYS HA 1 4 ARG H . . 3.300 3.339 3.314 3.392 0.092 20 0 "[ . 1 . 2]" 1
21 1 3 LYS HA 1 7 GLN H . . 4.200 4.118 3.821 4.247 0.047 18 0 "[ . 1 . 2]" 1
22 1 3 LYS QB 1 4 ARG H . . 3.800 3.778 3.716 3.806 0.006 1 0 "[ . 1 . 2]" 1
23 1 3 LYS QD 1 4 ARG H . . 3.800 3.619 2.307 3.819 0.019 18 0 "[ . 1 . 2]" 1
24 1 3 LYS QG 1 4 ARG H . . 3.800 2.693 2.413 3.497 . 0 0 "[ . 1 . 2]" 1
25 1 4 ARG H 1 4 ARG QB . . 3.300 2.445 2.150 2.905 . 0 0 "[ . 1 . 2]" 1
26 1 4 ARG H 1 4 ARG QG . . 3.500 3.013 1.893 3.557 0.057 16 0 "[ . 1 . 2]" 1
27 1 4 ARG H 1 5 ILE H . . 3.900 3.741 3.417 3.920 0.020 18 0 "[ . 1 . 2]" 1
28 1 4 ARG HA 1 5 ILE H . . 3.300 2.380 2.238 2.580 . 0 0 "[ . 1 . 2]" 1
29 1 4 ARG QB 1 5 ILE H . . 3.900 3.908 3.794 3.995 0.095 12 0 "[ . 1 . 2]" 1
30 1 4 ARG QG 1 5 ILE H . . 4.000 4.093 4.056 4.163 0.163 17 0 "[ . 1 . 2]" 1
31 1 5 ILE H 1 5 ILE HB . . 3.800 3.764 3.748 3.778 . 0 0 "[ . 1 . 2]" 1
32 1 5 ILE H 1 5 ILE MD . . 4.000 2.430 2.124 3.301 . 0 0 "[ . 1 . 2]" 1
33 1 5 ILE H 1 5 ILE HG13 . . 4.000 3.862 2.479 4.389 0.389 15 0 "[ . 1 . 2]" 1
34 1 5 ILE H 1 5 ILE MG . . 4.200 3.886 3.864 3.924 . 0 0 "[ . 1 . 2]" 1
35 1 5 ILE H 1 6 VAL H . . 3.000 2.646 2.570 2.698 . 0 0 "[ . 1 . 2]" 1
36 1 5 ILE H 1 7 GLN H . . 4.300 3.738 3.595 3.889 . 0 0 "[ . 1 . 2]" 1
37 1 5 ILE HA 1 6 VAL H . . 3.300 3.098 3.075 3.127 . 0 0 "[ . 1 . 2]" 1
38 1 5 ILE HB 1 6 VAL H . . 3.800 3.864 3.818 3.899 0.099 18 0 "[ . 1 . 2]" 1
39 1 5 ILE MD 1 6 VAL H . . 4.200 4.242 4.235 4.273 0.073 17 0 "[ . 1 . 2]" 1
40 1 6 VAL H 1 6 VAL HB . . 3.500 2.704 2.547 2.823 . 0 0 "[ . 1 . 2]" 1
41 1 6 VAL H 1 6 VAL QG . . 3.800 2.427 2.152 2.758 . 0 0 "[ . 1 . 2]" 1
42 1 6 VAL H 1 7 GLN H . . 2.800 2.160 1.868 2.362 . 0 0 "[ . 1 . 2]" 1
43 1 6 VAL HA 1 7 GLN H . . 3.500 3.271 3.170 3.384 . 0 0 "[ . 1 . 2]" 1
44 1 6 VAL HA 1 9 ILE H . . 4.000 3.458 3.089 3.800 . 0 0 "[ . 1 . 2]" 1
45 1 6 VAL HB 1 7 GLN H . . 3.800 3.529 3.254 3.752 . 0 0 "[ . 1 . 2]" 1
46 1 6 VAL QG 1 7 GLN H . . 4.000 3.620 3.540 3.686 . 0 0 "[ . 1 . 2]" 1
47 1 6 VAL QG 1 12 PHE H . . 3.500 2.095 1.836 2.682 . 0 0 "[ . 1 . 2]" 1
48 1 6 VAL QG 1 12 PHE QD . . 4.000 3.127 2.168 3.599 . 0 0 "[ . 1 . 2]" 1
49 1 7 GLN H 1 7 GLN QB . . 3.500 2.545 2.199 2.679 . 0 0 "[ . 1 . 2]" 1
50 1 7 GLN H 1 7 GLN QG . . 3.800 2.412 1.902 3.911 0.111 15 0 "[ . 1 . 2]" 1
51 1 7 GLN H 1 8 ARG H . . 3.300 2.689 2.532 2.755 . 0 0 "[ . 1 . 2]" 1
52 1 7 GLN HA 1 8 ARG H . . 3.500 3.462 3.419 3.485 . 0 0 "[ . 1 . 2]" 1
53 1 7 GLN HA 1 9 ILE H . . 4.700 3.707 3.481 4.066 . 0 0 "[ . 1 . 2]" 1
54 1 7 GLN QB 1 8 ARG H . . 3.500 3.282 2.822 3.599 0.099 19 0 "[ . 1 . 2]" 1
55 1 7 GLN QG 1 8 ARG H . . 3.800 2.912 2.072 3.867 0.067 12 0 "[ . 1 . 2]" 1
56 1 8 ARG H 1 8 ARG QB . . 3.500 2.627 2.199 2.799 . 0 0 "[ . 1 . 2]" 1
57 1 8 ARG H 1 8 ARG QG . . 3.800 2.215 1.883 3.934 0.134 12 0 "[ . 1 . 2]" 1
58 1 8 ARG H 1 9 ILE H . . 2.900 2.514 2.323 2.694 . 0 0 "[ . 1 . 2]" 1
59 1 8 ARG HA 1 9 ILE H . . 3.300 3.383 3.263 3.471 0.171 8 0 "[ . 1 . 2]" 1
60 1 8 ARG QB 1 9 ILE H . . 3.500 3.153 2.882 3.473 . 0 0 "[ . 1 . 2]" 1
61 1 8 ARG QG 1 9 ILE H . . 3.800 3.856 3.810 3.909 0.109 19 0 "[ . 1 . 2]" 1
62 1 9 ILE H 1 9 ILE HB . . 3.500 3.487 3.235 3.747 0.247 6 0 "[ . 1 . 2]" 1
63 1 9 ILE H 1 9 ILE MD . . 4.000 3.536 2.380 4.054 0.054 10 0 "[ . 1 . 2]" 1
64 1 9 ILE H 1 9 ILE QG . . 4.000 3.236 2.464 3.865 . 0 0 "[ . 1 . 2]" 1
65 1 9 ILE H 1 9 ILE MG . . 4.100 3.884 3.848 3.958 . 0 0 "[ . 1 . 2]" 1
66 1 9 ILE H 1 10 LYS H . . 3.300 2.676 2.606 2.701 . 0 0 "[ . 1 . 2]" 1
67 1 9 ILE H 1 11 ASP H . . 4.500 4.019 3.717 4.338 . 0 0 "[ . 1 . 2]" 1
68 1 9 ILE HA 1 10 LYS H . . 3.300 3.239 3.112 3.349 0.049 13 0 "[ . 1 . 2]" 1
69 1 9 ILE HB 1 10 LYS H . . 3.700 3.820 3.759 3.841 0.141 4 0 "[ . 1 . 2]" 1
70 1 9 ILE HB 1 12 PHE QD . . 4.300 4.337 4.278 4.393 0.093 3 0 "[ . 1 . 2]" 1
71 1 9 ILE MD 1 10 LYS H . . 4.200 4.305 4.251 4.373 0.173 18 0 "[ . 1 . 2]" 1
72 1 9 ILE QG 1 12 PHE QD . . 4.100 2.820 2.312 3.679 . 0 0 "[ . 1 . 2]" 1
73 1 10 LYS H 1 10 LYS QB . . 3.500 2.459 2.352 2.707 . 0 0 "[ . 1 . 2]" 1
74 1 10 LYS H 1 10 LYS QD . . 3.800 3.389 2.757 3.947 0.147 19 0 "[ . 1 . 2]" 1
75 1 10 LYS H 1 10 LYS QG . . 3.800 2.272 2.018 2.535 . 0 0 "[ . 1 . 2]" 1
76 1 10 LYS HA 1 11 ASP H . . 3.500 3.508 3.493 3.538 0.038 19 0 "[ . 1 . 2]" 1
77 1 10 LYS QB 1 11 ASP H . . 3.500 3.462 3.213 3.508 0.008 17 0 "[ . 1 . 2]" 1
78 1 10 LYS QD 1 11 ASP H . . 3.800 3.226 2.450 3.825 0.025 18 0 "[ . 1 . 2]" 1
79 1 10 LYS QG 1 11 ASP H . . 4.000 2.058 1.901 2.275 . 0 0 "[ . 1 . 2]" 1
80 1 11 ASP H 1 11 ASP QB . . 3.500 2.431 2.354 2.483 . 0 0 "[ . 1 . 2]" 1
81 1 11 ASP H 1 12 PHE H . . 3.500 2.703 2.659 2.779 . 0 0 "[ . 1 . 2]" 1
82 1 11 ASP HA 1 12 PHE H . . 3.300 3.546 3.537 3.551 0.251 18 0 "[ . 1 . 2]" 1
83 1 11 ASP HA 1 14 ARG H . . 3.400 3.294 3.171 3.407 0.007 1 0 "[ . 1 . 2]" 1
84 1 11 ASP QB 1 12 PHE H . . 3.500 2.032 1.916 2.089 . 0 0 "[ . 1 . 2]" 1
85 1 12 PHE H 1 12 PHE QB . . 3.500 3.024 3.016 3.032 . 0 0 "[ . 1 . 2]" 1
86 1 12 PHE H 1 13 LEU H . . 3.800 3.803 3.793 3.838 0.038 19 0 "[ . 1 . 2]" 1
87 1 12 PHE H 1 14 ARG H . . 4.200 3.856 3.664 4.085 . 0 0 "[ . 1 . 2]" 1
88 1 12 PHE HA 1 13 LEU H . . 3.500 3.564 3.563 3.565 0.065 11 0 "[ . 1 . 2]" 1
89 1 12 PHE QB 1 12 PHE QE . . 4.000 3.932 3.922 3.941 . 0 0 "[ . 1 . 2]" 1
90 1 12 PHE QB 1 13 LEU H . . 3.500 1.933 1.919 1.965 . 0 0 "[ . 1 . 2]" 1
91 1 12 PHE QD 1 13 LEU QD . . 4.800 1.987 1.897 2.073 . 0 0 "[ . 1 . 2]" 1
92 1 12 PHE QE 1 13 LEU QD . . 4.500 2.958 2.680 3.350 . 0 0 "[ . 1 . 2]" 1
93 1 12 PHE HZ 1 13 LEU QD . . 5.000 4.672 4.459 4.959 . 0 0 "[ . 1 . 2]" 1
94 1 13 LEU H 1 13 LEU QB . . 3.500 2.697 2.641 2.768 . 0 0 "[ . 1 . 2]" 1
95 1 13 LEU H 1 13 LEU QD . . 3.900 3.104 2.978 3.248 . 0 0 "[ . 1 . 2]" 1
96 1 13 LEU H 1 13 LEU HG . . 3.800 2.304 2.119 2.495 . 0 0 "[ . 1 . 2]" 1
97 1 13 LEU H 1 14 ARG H . . 3.200 2.098 1.910 2.249 . 0 0 "[ . 1 . 2]" 1
98 1 13 LEU HA 1 14 ARG H . . 3.300 3.328 3.309 3.363 0.063 13 0 "[ . 1 . 2]" 1
99 1 13 LEU QB 1 14 ARG H . . 3.500 3.283 3.193 3.328 . 0 0 "[ . 1 . 2]" 1
100 1 13 LEU QD 1 14 ARG H . . 4.200 4.213 4.192 4.231 0.031 9 0 "[ . 1 . 2]" 1
101 1 13 LEU HG 1 14 ARG H . . 4.200 4.198 4.164 4.217 0.017 13 0 "[ . 1 . 2]" 1
102 1 14 ARG H 1 14 ARG QB . . 3.500 2.259 2.087 2.511 . 0 0 "[ . 1 . 2]" 1
103 1 14 ARG H 1 14 ARG QG . . 3.800 3.109 2.202 3.789 . 0 0 "[ . 1 . 2]" 1
104 1 14 ARG H 1 15 ASN H . . 3.000 2.477 2.253 2.543 . 0 0 "[ . 1 . 2]" 1
105 1 14 ARG HA 1 15 ASN H . . 3.300 3.222 3.180 3.313 0.013 17 0 "[ . 1 . 2]" 1
106 1 14 ARG QB 1 15 ASN H . . 3.500 3.448 3.293 3.516 0.016 1 0 "[ . 1 . 2]" 1
107 1 15 ASN H 1 15 ASN QB . . 3.500 2.303 2.097 2.512 . 0 0 "[ . 1 . 2]" 1
108 1 15 ASN H 1 16 LEU H . . 3.400 2.394 2.082 2.528 . 0 0 "[ . 1 . 2]" 1
109 1 15 ASN HA 1 16 LEU H . . 3.300 3.242 3.187 3.308 0.008 13 0 "[ . 1 . 2]" 1
110 1 15 ASN QB 1 16 LEU H . . 3.500 3.421 3.304 3.506 0.006 8 0 "[ . 1 . 2]" 1
111 1 16 LEU H 1 16 LEU QB . . 3.500 2.888 2.073 3.456 . 0 0 "[ . 1 . 2]" 1
112 1 16 LEU H 1 16 LEU QD . . 4.000 2.928 2.354 3.801 . 0 0 "[ . 1 . 2]" 1
113 1 16 LEU H 1 16 LEU HG . . 3.800 2.717 1.951 3.850 0.050 19 0 "[ . 1 . 2]" 1
114 1 16 LEU HA 1 17 VAL H . . 3.500 3.316 2.140 3.569 0.069 1 0 "[ . 1 . 2]" 1
115 1 16 LEU QB 1 17 VAL H . . 3.500 2.928 1.912 3.677 0.177 12 0 "[ . 1 . 2]" 1
116 1 16 LEU QD 1 17 VAL H . . 4.000 3.400 2.474 3.976 . 0 0 "[ . 1 . 2]" 1
117 1 16 LEU HG 1 17 VAL H . . 3.800 3.129 1.924 3.812 0.012 12 0 "[ . 1 . 2]" 1
118 1 17 VAL H 1 17 VAL HB . . 3.500 2.895 2.512 3.598 0.098 14 0 "[ . 1 . 2]" 1
119 1 17 VAL H 1 17 VAL QG . . 4.000 2.247 1.945 2.637 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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