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 |
|
|
615316 |
5j6w   |
30060 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5j6w
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 99
_Distance_constraint_stats_list.Viol_count 67
_Distance_constraint_stats_list.Viol_total 18.197
_Distance_constraint_stats_list.Viol_max 0.090
_Distance_constraint_stats_list.Viol_rms 0.0090
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0018
_Distance_constraint_stats_list.Viol_average_violations_only 0.0272
_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 LYS 0.000 0.000 . 0 "[ . 1]"
1 2 ILE 0.000 0.000 . 0 "[ . 1]"
1 3 PHE 0.267 0.037 1 0 "[ . 1]"
1 4 GLY 0.000 0.000 . 0 "[ . 1]"
1 5 ALA 0.000 0.000 . 0 "[ . 1]"
1 6 ILE 0.589 0.090 7 0 "[ . 1]"
1 7 TRP 0.291 0.085 8 0 "[ . 1]"
1 8 PRO 0.000 0.000 . 0 "[ . 1]"
1 9 LEU 0.308 0.090 7 0 "[ . 1]"
1 10 ALA 0.009 0.009 5 0 "[ . 1]"
1 11 LEU 0.091 0.062 6 0 "[ . 1]"
1 12 GLY 0.000 0.000 . 0 "[ . 1]"
1 13 ALA 0.000 0.000 . 0 "[ . 1]"
1 14 LEU 0.077 0.040 10 0 "[ . 1]"
1 15 LYS 0.050 0.038 4 0 "[ . 1]"
1 16 ASN 0.074 0.038 4 0 "[ . 1]"
1 17 LEU 0.388 0.040 10 0 "[ . 1]"
1 18 ILE 0.703 0.051 5 0 "[ . 1]"
1 19 LYS 0.034 0.012 5 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 LYS QB 1 3 PHE H 5.000 . 5.500 4.026 2.513 4.719 . 0 0 "[ . 1]" 1
2 1 2 ILE HA 1 3 PHE H 5.000 . 5.500 3.438 2.924 3.538 . 0 0 "[ . 1]" 1
3 1 2 ILE HA 1 3 PHE QD 5.000 . 5.500 5.040 4.679 5.186 . 0 0 "[ . 1]" 1
4 1 2 ILE MD 1 3 PHE QD 5.000 . 5.500 3.630 2.463 4.355 . 0 0 "[ . 1]" 1
5 1 2 ILE QG 1 3 PHE QD 5.000 . 5.500 2.510 1.883 3.685 . 0 0 "[ . 1]" 1
6 1 2 ILE QG 1 3 PHE QE 5.000 . 5.500 2.822 2.449 3.327 . 0 0 "[ . 1]" 1
7 1 3 PHE H 1 3 PHE QB 2.800 . 3.300 2.452 2.374 2.527 . 0 0 "[ . 1]" 1
8 1 3 PHE HA 1 4 GLY H 3.400 . 3.900 2.599 2.216 3.569 . 0 0 "[ . 1]" 1
9 1 3 PHE HA 1 6 ILE QG 5.000 . 5.500 3.591 2.982 3.972 . 0 0 "[ . 1]" 1
10 1 3 PHE QB 1 3 PHE QE 5.000 4.000 5.500 3.973 3.963 3.984 0.037 1 0 "[ . 1]" 1
11 1 3 PHE QB 1 4 GLY H 5.000 . 5.500 2.796 1.952 3.545 . 0 0 "[ . 1]" 1
12 1 3 PHE QB 1 6 ILE HA 5.000 . 5.500 4.621 4.423 4.879 . 0 0 "[ . 1]" 1
13 1 3 PHE QB 1 7 TRP HZ2 5.000 . 5.500 3.458 3.245 3.656 . 0 0 "[ . 1]" 1
14 1 4 GLY QA 1 5 ALA H 3.400 . 3.900 2.345 2.156 2.710 . 0 0 "[ . 1]" 1
15 1 5 ALA H 1 5 ALA MB 3.400 . 3.900 2.223 2.017 2.784 . 0 0 "[ . 1]" 1
16 1 5 ALA HA 1 7 TRP H 5.000 . 5.500 3.848 3.397 4.076 . 0 0 "[ . 1]" 1
17 1 6 ILE H 1 6 ILE HB 3.500 . 4.000 2.637 2.187 3.597 . 0 0 "[ . 1]" 1
18 1 6 ILE H 1 6 ILE QG 3.400 . 3.900 2.943 1.935 3.403 . 0 0 "[ . 1]" 1
19 1 6 ILE H 1 7 TRP H 2.800 . 3.300 2.267 2.203 2.308 . 0 0 "[ . 1]" 1
20 1 6 ILE HA 1 7 TRP H 3.400 . 3.900 3.533 3.458 3.579 . 0 0 "[ . 1]" 1
21 1 6 ILE HA 1 9 LEU H 3.400 . 3.900 3.660 3.533 3.797 . 0 0 "[ . 1]" 1
22 1 6 ILE HA 1 10 ALA H 5.000 . 5.500 4.456 3.900 4.896 . 0 0 "[ . 1]" 1
23 1 6 ILE HB 1 7 TRP HZ2 5.000 . 5.500 5.484 5.240 5.585 0.085 8 0 "[ . 1]" 1
24 1 6 ILE HB 1 9 LEU H 5.000 4.000 5.500 5.526 5.474 5.590 0.090 7 0 "[ . 1]" 1
25 1 6 ILE MD 1 7 TRP HD1 5.000 . 5.500 4.121 3.960 4.210 . 0 0 "[ . 1]" 1
26 1 6 ILE MG 1 7 TRP HD1 5.000 . 5.500 4.491 4.461 4.523 . 0 0 "[ . 1]" 1
27 1 7 TRP H 1 7 TRP HD1 5.000 . 5.500 2.307 2.145 2.460 . 0 0 "[ . 1]" 1
28 1 7 TRP H 1 7 TRP HE3 5.000 . 5.500 4.799 4.678 4.992 . 0 0 "[ . 1]" 1
29 1 7 TRP HA 1 7 TRP HE3 2.800 . 3.300 2.856 2.684 3.025 . 0 0 "[ . 1]" 1
30 1 7 TRP HA 1 7 TRP HZ3 5.000 . 5.500 5.034 4.888 5.160 . 0 0 "[ . 1]" 1
31 1 7 TRP HA 1 9 LEU H 5.000 . 5.500 4.154 3.875 4.416 . 0 0 "[ . 1]" 1
32 1 7 TRP HA 1 10 ALA H 3.400 . 3.900 3.580 3.365 3.909 0.009 5 0 "[ . 1]" 1
33 1 7 TRP HA 1 11 LEU H 5.000 . 5.500 4.628 4.156 5.322 . 0 0 "[ . 1]" 1
34 1 7 TRP QB 1 7 TRP HD1 2.800 . 3.300 2.546 2.515 2.574 . 0 0 "[ . 1]" 1
35 1 8 PRO HA 1 12 GLY H 5.000 . 5.500 4.380 3.768 4.912 . 0 0 "[ . 1]" 1
36 1 8 PRO QB 1 9 LEU H 5.000 . 5.500 3.183 2.762 3.344 . 0 0 "[ . 1]" 1
37 1 9 LEU H 1 9 LEU QB 3.400 . 3.900 2.122 1.967 2.222 . 0 0 "[ . 1]" 1
38 1 9 LEU H 1 10 ALA H 2.800 . 3.300 2.523 2.312 2.755 . 0 0 "[ . 1]" 1
39 1 9 LEU H 1 11 LEU H 5.000 . 5.500 4.217 3.897 4.948 . 0 0 "[ . 1]" 1
40 1 9 LEU HA 1 10 ALA H 5.000 . 5.500 3.533 3.493 3.570 . 0 0 "[ . 1]" 1
41 1 9 LEU HA 1 12 GLY H 3.400 . 3.900 3.578 3.235 3.900 . 0 0 "[ . 1]" 1
42 1 9 LEU HA 1 13 ALA H 5.000 . 5.500 4.594 3.959 5.156 . 0 0 "[ . 1]" 1
43 1 9 LEU QB 1 10 ALA H 5.000 . 5.500 2.702 2.440 2.945 . 0 0 "[ . 1]" 1
44 1 9 LEU HG 1 10 ALA H 5.000 . 5.500 4.427 3.673 4.954 . 0 0 "[ . 1]" 1
45 1 10 ALA H 1 10 ALA MB 3.400 . 3.900 2.082 1.982 2.185 . 0 0 "[ . 1]" 1
46 1 10 ALA HA 1 11 LEU H 3.400 . 3.900 3.545 3.474 3.588 . 0 0 "[ . 1]" 1
47 1 10 ALA HA 1 13 ALA H 3.500 . 4.000 3.719 3.360 3.932 . 0 0 "[ . 1]" 1
48 1 11 LEU H 1 11 LEU HG 3.400 . 3.900 3.025 2.011 3.962 0.062 6 0 "[ . 1]" 1
49 1 11 LEU HA 1 12 GLY H 4.000 . 4.500 3.524 3.502 3.569 . 0 0 "[ . 1]" 1
50 1 11 LEU HA 1 14 LEU H 3.400 . 3.900 3.294 3.083 3.554 . 0 0 "[ . 1]" 1
51 1 11 LEU QB 1 12 GLY H 5.000 . 5.500 2.928 2.609 3.555 . 0 0 "[ . 1]" 1
52 1 11 LEU HG 1 12 GLY H 5.000 . 5.500 4.123 2.013 5.329 . 0 0 "[ . 1]" 1
53 1 12 GLY QA 1 13 ALA H 3.400 . 3.900 2.781 2.677 2.842 . 0 0 "[ . 1]" 1
54 1 12 GLY QA 1 15 LYS H 5.000 . 5.500 3.991 3.825 4.179 . 0 0 "[ . 1]" 1
55 1 12 GLY QA 1 16 ASN H 5.000 . 5.500 4.534 4.242 4.811 . 0 0 "[ . 1]" 1
56 1 13 ALA H 1 13 ALA HA 2.800 . 3.300 2.917 2.894 2.944 . 0 0 "[ . 1]" 1
57 1 13 ALA H 1 13 ALA MB 2.800 . 3.300 2.080 1.968 2.169 . 0 0 "[ . 1]" 1
58 1 13 ALA H 1 14 LEU H 2.800 . 3.300 2.477 2.375 2.566 . 0 0 "[ . 1]" 1
59 1 13 ALA HA 1 14 LEU H 3.400 . 3.900 3.499 3.472 3.532 . 0 0 "[ . 1]" 1
60 1 13 ALA HA 1 16 ASN HD22 5.000 . 5.500 4.102 3.514 4.550 . 0 0 "[ . 1]" 1
61 1 13 ALA MB 1 14 LEU H 3.400 . 3.900 2.828 2.654 2.929 . 0 0 "[ . 1]" 1
62 1 14 LEU H 1 14 LEU QB 2.800 . 3.300 2.026 1.938 2.170 . 0 0 "[ . 1]" 1
63 1 14 LEU HA 1 15 LYS H 5.000 . 5.500 3.589 3.578 3.592 . 0 0 "[ . 1]" 1
64 1 14 LEU HA 1 17 LEU H 3.400 . 3.900 3.892 3.788 3.940 0.040 10 0 "[ . 1]" 1
65 1 14 LEU HA 1 18 ILE H 5.000 . 5.500 4.800 4.402 5.354 . 0 0 "[ . 1]" 1
66 1 14 LEU QB 1 15 LYS H 2.800 . 3.300 2.146 1.974 2.566 . 0 0 "[ . 1]" 1
67 1 15 LYS H 1 15 LYS HA 2.800 . 3.300 2.851 2.823 2.879 . 0 0 "[ . 1]" 1
68 1 15 LYS H 1 15 LYS QE 5.000 . 5.500 4.481 4.293 4.678 . 0 0 "[ . 1]" 1
69 1 15 LYS H 1 15 LYS HG2 2.800 . 3.300 2.824 2.526 3.018 . 0 0 "[ . 1]" 1
70 1 15 LYS HA 1 15 LYS HG2 4.000 . 4.500 4.157 4.053 4.210 . 0 0 "[ . 1]" 1
71 1 15 LYS HA 1 17 LEU H 5.000 . 5.500 3.772 3.636 3.861 . 0 0 "[ . 1]" 1
72 1 15 LYS HA 1 18 ILE H 3.400 . 3.900 3.643 3.302 3.734 . 0 0 "[ . 1]" 1
73 1 15 LYS HA 1 19 LYS H 3.400 . 3.900 3.080 2.816 3.393 . 0 0 "[ . 1]" 1
74 1 15 LYS QB 1 15 LYS HD2 3.400 . 3.900 3.120 2.840 3.314 . 0 0 "[ . 1]" 1
75 1 15 LYS QB 1 19 LYS QB 3.400 . 3.900 2.492 2.190 2.663 . 0 0 "[ . 1]" 1
76 1 15 LYS HD2 1 16 ASN H 2.800 . 3.300 2.921 2.553 3.338 0.038 4 0 "[ . 1]" 1
77 1 15 LYS HG2 1 16 ASN H 5.000 . 5.500 3.714 3.641 3.781 . 0 0 "[ . 1]" 1
78 1 16 ASN H 1 16 ASN HA 2.800 . 3.300 2.846 2.817 2.861 . 0 0 "[ . 1]" 1
79 1 16 ASN H 1 16 ASN QB 2.800 . 3.300 2.006 1.987 2.073 . 0 0 "[ . 1]" 1
80 1 16 ASN H 1 16 ASN QD 2.800 . 3.300 2.510 2.430 2.616 . 0 0 "[ . 1]" 1
81 1 16 ASN HA 1 18 ILE H 5.000 . 5.500 5.432 5.036 5.509 0.009 2 0 "[ . 1]" 1
82 1 17 LEU H 1 17 LEU HA 2.800 . 3.300 2.958 2.931 2.981 . 0 0 "[ . 1]" 1
83 1 17 LEU H 1 17 LEU QB 3.400 . 3.900 2.426 2.420 2.435 . 0 0 "[ . 1]" 1
84 1 17 LEU H 1 17 LEU MD1 5.000 . 5.500 3.481 3.391 3.568 . 0 0 "[ . 1]" 1
85 1 17 LEU H 1 17 LEU HG 2.800 . 3.300 2.085 1.963 2.227 . 0 0 "[ . 1]" 1
86 1 17 LEU H 1 18 ILE H 3.400 . 3.900 2.657 2.545 2.750 . 0 0 "[ . 1]" 1
87 1 17 LEU HA 1 17 LEU HG 2.800 . 3.300 3.090 3.068 3.104 . 0 0 "[ . 1]" 1
88 1 17 LEU HA 1 18 ILE H 5.000 . 5.500 3.583 3.582 3.586 . 0 0 "[ . 1]" 1
89 1 17 LEU QB 1 19 LYS H 5.000 . 5.500 4.159 4.102 4.311 . 0 0 "[ . 1]" 1
90 1 17 LEU HG 1 18 ILE H 3.400 . 3.900 3.931 3.924 3.940 0.040 10 0 "[ . 1]" 1
91 1 18 ILE H 1 18 ILE HA 2.800 . 3.300 2.872 2.845 2.923 . 0 0 "[ . 1]" 1
92 1 18 ILE H 1 18 ILE HB 3.000 . 3.500 3.537 3.530 3.551 0.051 5 0 "[ . 1]" 1
93 1 18 ILE H 1 18 ILE QG 2.800 . 3.300 1.915 1.878 1.934 . 0 0 "[ . 1]" 1
94 1 18 ILE HA 1 19 LYS H 3.500 . 4.000 3.522 3.511 3.551 . 0 0 "[ . 1]" 1
95 1 18 ILE QG 1 19 LYS H 2.800 . 3.300 2.101 1.971 2.142 . 0 0 "[ . 1]" 1
96 1 18 ILE QG 1 19 LYS QB 3.400 . 3.900 2.596 2.503 2.865 . 0 0 "[ . 1]" 1
97 1 19 LYS H 1 19 LYS HA 2.800 . 3.300 2.991 2.914 3.003 . 0 0 "[ . 1]" 1
98 1 19 LYS H 1 19 LYS QB 2.800 . 3.300 2.352 2.202 2.436 . 0 0 "[ . 1]" 1
99 1 19 LYS H 1 19 LYS HG2 2.800 . 3.300 3.275 3.170 3.312 0.012 5 0 "[ . 1]" 1
stop_
save_
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