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 |
|
|
615330 |
5j6v   |
30059 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5j6v
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 109
_Distance_constraint_stats_list.Viol_count 64
_Distance_constraint_stats_list.Viol_total 22.496
_Distance_constraint_stats_list.Viol_max 0.071
_Distance_constraint_stats_list.Viol_rms 0.0090
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0021
_Distance_constraint_stats_list.Viol_average_violations_only 0.0351
_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 ASP 0.000 0.000 . 0 "[ . 1]"
1 2 ILE 0.100 0.034 2 0 "[ . 1]"
1 3 PHE 0.016 0.016 2 0 "[ . 1]"
1 4 GLY 0.000 0.000 . 0 "[ . 1]"
1 5 ALA 0.116 0.034 2 0 "[ . 1]"
1 6 ILE 0.000 0.000 . 0 "[ . 1]"
1 7 TRP 0.000 0.000 . 0 "[ . 1]"
1 8 PRO 0.487 0.070 7 0 "[ . 1]"
1 9 LEU 0.435 0.051 5 0 "[ . 1]"
1 10 ALA 0.349 0.043 9 0 "[ . 1]"
1 11 LEU 0.696 0.043 9 0 "[ . 1]"
1 12 GLY 0.947 0.070 7 0 "[ . 1]"
1 13 ALA 0.321 0.041 8 0 "[ . 1]"
1 14 LEU 0.086 0.024 10 0 "[ . 1]"
1 15 LYS 0.430 0.071 5 0 "[ . 1]"
1 16 ASN 0.000 0.000 . 0 "[ . 1]"
1 17 LEU 0.000 0.000 . 0 "[ . 1]"
1 18 ILE 0.516 0.071 5 0 "[ . 1]"
1 19 LYS 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 ASP QB 1 3 PHE HZ 3.000 . 3.500 3.104 2.948 3.210 . 0 0 "[ . 1]" 1
2 1 2 ILE H 1 3 PHE H 4.200 . 4.700 2.928 1.978 3.921 . 0 0 "[ . 1]" 1
3 1 2 ILE HA 1 3 PHE H 5.000 . 5.500 2.834 2.324 3.509 . 0 0 "[ . 1]" 1
4 1 2 ILE HA 1 5 ALA H 3.500 . 4.000 3.947 3.746 4.034 0.034 2 0 "[ . 1]" 1
5 1 2 ILE HA 1 6 ILE H 5.000 . 5.500 4.675 4.035 5.366 . 0 0 "[ . 1]" 1
6 1 2 ILE HB 1 3 PHE H 5.000 . 5.500 4.142 2.828 4.681 . 0 0 "[ . 1]" 1
7 1 2 ILE HB 1 3 PHE QE 5.000 . 5.500 4.856 4.327 5.278 . 0 0 "[ . 1]" 1
8 1 2 ILE MG 1 3 PHE H 5.000 . 5.500 3.853 3.525 4.105 . 0 0 "[ . 1]" 1
9 1 3 PHE H 1 3 PHE QB 3.500 . 4.000 2.691 2.373 3.079 . 0 0 "[ . 1]" 1
10 1 3 PHE HA 1 3 PHE QD 3.500 . 4.000 2.676 2.032 3.717 . 0 0 "[ . 1]" 1
11 1 3 PHE HA 1 4 GLY H 5.000 . 5.500 3.243 2.332 3.577 . 0 0 "[ . 1]" 1
12 1 3 PHE HA 1 5 ALA H 4.200 . 4.700 4.243 3.874 4.716 0.016 2 0 "[ . 1]" 1
13 1 3 PHE HA 1 6 ILE H 5.000 . 5.500 4.131 3.393 4.939 . 0 0 "[ . 1]" 1
14 1 3 PHE HA 1 7 TRP H 5.000 . 5.500 4.977 4.237 5.483 . 0 0 "[ . 1]" 1
15 1 3 PHE QB 1 4 GLY H 5.000 . 5.500 3.336 2.395 4.025 . 0 0 "[ . 1]" 1
16 1 4 GLY H 1 5 ALA H 5.000 . 5.500 2.152 1.860 2.555 . 0 0 "[ . 1]" 1
17 1 4 GLY QA 1 7 TRP H 5.000 . 5.500 3.600 3.405 3.880 . 0 0 "[ . 1]" 1
18 1 5 ALA H 1 5 ALA HA 3.000 . 3.500 2.948 2.910 2.968 . 0 0 "[ . 1]" 1
19 1 5 ALA HA 1 6 ILE H 3.500 . 4.000 3.552 3.515 3.586 . 0 0 "[ . 1]" 1
20 1 5 ALA HA 1 7 TRP H 5.000 . 5.500 3.894 3.629 4.185 . 0 0 "[ . 1]" 1
21 1 5 ALA MB 1 6 ILE H 4.200 . 4.700 2.546 2.234 2.765 . 0 0 "[ . 1]" 1
22 1 5 ALA MB 1 7 TRP H 4.500 . 5.000 4.206 4.138 4.245 . 0 0 "[ . 1]" 1
23 1 6 ILE H 1 6 ILE HA 3.000 . 3.500 2.917 2.891 2.930 . 0 0 "[ . 1]" 1
24 1 6 ILE H 1 6 ILE HB 3.500 . 4.000 2.512 2.436 2.569 . 0 0 "[ . 1]" 1
25 1 6 ILE H 1 6 ILE QG 4.000 . 4.500 3.945 3.925 3.975 . 0 0 "[ . 1]" 1
26 1 6 ILE H 1 7 TRP H 5.000 . 5.500 2.546 2.455 2.623 . 0 0 "[ . 1]" 1
27 1 6 ILE H 1 9 LEU QB 5.000 . 5.500 4.958 4.914 4.977 . 0 0 "[ . 1]" 1
28 1 6 ILE HA 1 6 ILE QG 3.500 . 4.000 2.400 2.293 2.522 . 0 0 "[ . 1]" 1
29 1 6 ILE HA 1 7 TRP H 4.000 . 4.500 3.419 3.356 3.489 . 0 0 "[ . 1]" 1
30 1 6 ILE HA 1 7 TRP HD1 5.000 . 5.500 5.315 4.997 5.480 . 0 0 "[ . 1]" 1
31 1 6 ILE HA 1 9 LEU H 3.400 . 3.900 3.583 3.446 3.837 . 0 0 "[ . 1]" 1
32 1 6 ILE HA 1 10 ALA H 4.200 . 4.700 4.297 3.956 4.598 . 0 0 "[ . 1]" 1
33 1 6 ILE QG 1 10 ALA H 4.800 . 5.300 3.885 3.596 4.497 . 0 0 "[ . 1]" 1
34 1 7 TRP H 1 7 TRP QB 3.500 . 4.000 1.989 1.966 2.028 . 0 0 "[ . 1]" 1
35 1 7 TRP H 1 7 TRP HD1 4.000 . 4.500 3.240 2.772 3.442 . 0 0 "[ . 1]" 1
36 1 7 TRP H 1 9 LEU H 4.200 . 4.700 3.745 3.612 4.013 . 0 0 "[ . 1]" 1
37 1 7 TRP HA 1 7 TRP HD1 3.500 . 4.000 2.377 2.190 2.545 . 0 0 "[ . 1]" 1
38 1 7 TRP HA 1 9 LEU H 4.400 . 4.900 4.090 3.990 4.369 . 0 0 "[ . 1]" 1
39 1 7 TRP HA 1 10 ALA H 3.400 . 3.900 3.745 3.640 3.883 . 0 0 "[ . 1]" 1
40 1 7 TRP HA 1 11 LEU H 4.200 . 4.700 4.294 4.141 4.399 . 0 0 "[ . 1]" 1
41 1 7 TRP QB 1 7 TRP HE1 3.500 . 4.000 2.480 2.440 2.539 . 0 0 "[ . 1]" 1
42 1 8 PRO HA 1 12 GLY H 3.500 . 4.000 4.049 4.028 4.070 0.070 7 0 "[ . 1]" 1
43 1 8 PRO HB2 1 9 LEU QB 4.100 . 4.600 4.087 4.049 4.133 . 0 0 "[ . 1]" 1
44 1 9 LEU H 1 9 LEU HG 4.000 . 4.500 4.348 4.342 4.355 . 0 0 "[ . 1]" 1
45 1 9 LEU H 1 10 ALA H 2.800 . 3.300 2.812 2.733 2.900 . 0 0 "[ . 1]" 1
46 1 9 LEU HA 1 9 LEU HG 3.000 . 3.500 2.507 2.412 2.590 . 0 0 "[ . 1]" 1
47 1 9 LEU HA 1 10 ALA H 3.500 . 4.000 3.595 3.591 3.600 . 0 0 "[ . 1]" 1
48 1 9 LEU HA 1 11 LEU H 4.400 . 4.900 4.325 4.254 4.398 . 0 0 "[ . 1]" 1
49 1 9 LEU HA 1 12 GLY H 3.400 . 3.900 3.494 3.462 3.539 . 0 0 "[ . 1]" 1
50 1 9 LEU HA 1 13 ALA H 4.200 . 4.700 4.469 4.397 4.565 . 0 0 "[ . 1]" 1
51 1 9 LEU QB 1 10 ALA HA 5.200 . 5.700 4.196 4.161 4.228 . 0 0 "[ . 1]" 1
52 1 9 LEU HG 1 10 ALA H 3.600 . 4.100 3.636 3.378 3.853 . 0 0 "[ . 1]" 1
53 1 9 LEU HG 1 12 GLY H 4.400 . 4.900 4.943 4.938 4.951 0.051 5 0 "[ . 1]" 1
54 1 10 ALA H 1 10 ALA HA 3.000 . 3.500 2.835 2.825 2.852 . 0 0 "[ . 1]" 1
55 1 10 ALA H 1 11 LEU QB 5.000 . 5.500 4.627 4.583 4.658 . 0 0 "[ . 1]" 1
56 1 10 ALA HA 1 11 LEU H 3.500 . 3.500 3.535 3.525 3.543 0.043 9 0 "[ . 1]" 1
57 1 10 ALA HA 1 12 GLY H 4.400 . 4.900 4.476 4.411 4.522 . 0 0 "[ . 1]" 1
58 1 10 ALA HA 1 13 ALA H 3.400 . 3.900 3.433 3.366 3.480 . 0 0 "[ . 1]" 1
59 1 10 ALA HA 1 14 LEU H 4.200 . 4.700 4.286 4.212 4.336 . 0 0 "[ . 1]" 1
60 1 10 ALA MB 1 11 LEU H 4.000 . 4.500 2.596 2.504 2.749 . 0 0 "[ . 1]" 1
61 1 10 ALA MB 1 12 GLY H 5.000 . 5.500 4.567 4.531 4.597 . 0 0 "[ . 1]" 1
62 1 10 ALA MB 1 14 LEU HG 4.400 . 4.900 3.937 3.886 3.997 . 0 0 "[ . 1]" 1
63 1 11 LEU H 1 11 LEU HA 3.000 . 3.500 2.885 2.869 2.904 . 0 0 "[ . 1]" 1
64 1 11 LEU H 1 11 LEU QB 3.500 . 4.000 2.292 2.265 2.334 . 0 0 "[ . 1]" 1
65 1 11 LEU H 1 11 LEU HG 3.000 . 3.500 2.159 2.038 2.233 . 0 0 "[ . 1]" 1
66 1 11 LEU H 1 12 GLY H 2.800 . 3.300 2.621 2.553 2.683 . 0 0 "[ . 1]" 1
67 1 11 LEU HA 1 12 GLY H 3.500 . 4.000 3.565 3.559 3.570 . 0 0 "[ . 1]" 1
68 1 11 LEU HA 1 13 ALA H 3.500 . 4.000 4.032 4.026 4.041 0.041 8 0 "[ . 1]" 1
69 1 11 LEU HA 1 14 LEU H 4.000 . 4.500 3.446 3.396 3.486 . 0 0 "[ . 1]" 1
70 1 11 LEU HA 1 15 LYS H 4.200 . 4.700 4.470 4.318 4.614 . 0 0 "[ . 1]" 1
71 1 11 LEU QB 1 12 GLY QA 4.000 . 4.500 3.638 3.624 3.648 . 0 0 "[ . 1]" 1
72 1 11 LEU HG 1 12 GLY H 3.800 . 4.300 4.288 4.223 4.318 0.018 2 0 "[ . 1]" 1
73 1 12 GLY QA 1 13 ALA H 3.500 . 3.500 2.858 2.848 2.866 . 0 0 "[ . 1]" 1
74 1 12 GLY QA 1 14 LEU H 5.000 . 5.500 4.170 4.105 4.208 . 0 0 "[ . 1]" 1
75 1 12 GLY QA 1 15 LYS H 3.400 . 3.900 3.325 3.307 3.346 . 0 0 "[ . 1]" 1
76 1 12 GLY QA 1 16 ASN H 4.200 . 4.700 3.988 3.796 4.134 . 0 0 "[ . 1]" 1
77 1 13 ALA HA 1 14 LEU H 3.500 . 4.000 3.560 3.550 3.565 . 0 0 "[ . 1]" 1
78 1 13 ALA HA 1 15 LYS H 4.400 . 4.900 3.972 3.896 4.027 . 0 0 "[ . 1]" 1
79 1 13 ALA HA 1 16 ASN H 4.500 . 5.000 3.705 3.373 3.905 . 0 0 "[ . 1]" 1
80 1 13 ALA MB 1 14 LEU H 4.100 . 4.600 2.490 2.379 2.627 . 0 0 "[ . 1]" 1
81 1 13 ALA MB 1 15 LYS H 4.500 . 5.000 4.195 4.177 4.222 . 0 0 "[ . 1]" 1
82 1 14 LEU H 1 14 LEU HG 4.000 . 4.500 2.048 1.963 2.137 . 0 0 "[ . 1]" 1
83 1 14 LEU HA 1 15 LYS H 3.500 . 4.000 3.469 3.451 3.488 . 0 0 "[ . 1]" 1
84 1 14 LEU HA 1 16 ASN H 4.400 . 4.900 4.699 4.356 4.874 . 0 0 "[ . 1]" 1
85 1 14 LEU HA 1 18 ILE H 4.200 . 4.700 4.668 4.485 4.724 0.024 10 0 "[ . 1]" 1
86 1 14 LEU QB 1 17 LEU H 5.000 . 5.500 4.876 4.803 4.954 . 0 0 "[ . 1]" 1
87 1 14 LEU HG 1 15 LYS H 4.000 . 4.500 4.320 4.246 4.410 . 0 0 "[ . 1]" 1
88 1 15 LYS HA 1 16 ASN H 3.500 . 4.000 3.575 3.517 3.590 . 0 0 "[ . 1]" 1
89 1 15 LYS HA 1 17 LEU H 4.000 . 4.500 3.763 3.603 3.820 . 0 0 "[ . 1]" 1
90 1 15 LYS HA 1 18 ILE H 3.400 . 3.900 3.943 3.933 3.971 0.071 5 0 "[ . 1]" 1
91 1 15 LYS HA 1 19 LYS QB 5.000 . 5.500 1.924 1.893 1.951 . 0 0 "[ . 1]" 1
92 1 15 LYS HA 1 19 LYS QG 5.000 . 5.500 2.060 1.977 2.248 . 0 0 "[ . 1]" 1
93 1 15 LYS QB 1 16 ASN H 4.000 . 4.500 2.380 2.206 2.826 . 0 0 "[ . 1]" 1
94 1 15 LYS QB 1 16 ASN QB 5.500 . 6.000 3.757 3.573 3.949 . 0 0 "[ . 1]" 1
95 1 15 LYS QE 1 16 ASN H 4.000 . 4.500 3.596 2.996 4.106 . 0 0 "[ . 1]" 1
96 1 15 LYS QE 1 19 LYS QB 5.000 . 5.500 3.846 3.290 4.146 . 0 0 "[ . 1]" 1
97 1 16 ASN H 1 17 LEU H . . 3.300 2.631 2.554 2.671 . 0 0 "[ . 1]" 1
98 1 16 ASN HA 1 19 LYS H 4.000 . 4.500 3.843 3.774 3.968 . 0 0 "[ . 1]" 1
99 1 17 LEU H 1 17 LEU HG 4.000 . 4.500 4.125 3.963 4.193 . 0 0 "[ . 1]" 1
100 1 17 LEU H 1 18 ILE HA 5.000 . 5.500 5.181 5.000 5.240 . 0 0 "[ . 1]" 1
101 1 17 LEU H 1 19 LYS QG 4.100 . 4.600 3.836 3.778 3.988 . 0 0 "[ . 1]" 1
102 1 17 LEU HA 1 17 LEU HG 3.000 . 3.500 3.365 3.315 3.443 . 0 0 "[ . 1]" 1
103 1 17 LEU HA 1 18 ILE H 4.400 . 4.900 3.596 3.593 3.600 . 0 0 "[ . 1]" 1
104 1 17 LEU HA 1 19 LYS H 5.000 . 5.500 4.741 4.717 4.752 . 0 0 "[ . 1]" 1
105 1 17 LEU HG 1 19 LYS QG 4.500 . 5.000 4.505 4.476 4.546 . 0 0 "[ . 1]" 1
106 1 18 ILE HA 1 18 ILE QG 3.000 . 3.500 3.286 3.285 3.288 . 0 0 "[ . 1]" 1
107 1 18 ILE HA 1 19 LYS H 3.500 . 4.000 3.074 3.041 3.161 . 0 0 "[ . 1]" 1
108 1 18 ILE MD 1 19 LYS QG 4.000 . 4.500 3.330 3.294 3.358 . 0 0 "[ . 1]" 1
109 1 18 ILE QG 1 19 LYS QB 4.500 . 5.000 3.933 3.919 3.938 . 0 0 "[ . 1]" 1
stop_
save_
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