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 |
|
|
566768 |
2md4   |
19471 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2md4
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 112
_Distance_constraint_stats_list.Viol_count 427
_Distance_constraint_stats_list.Viol_total 625.631
_Distance_constraint_stats_list.Viol_max 0.361
_Distance_constraint_stats_list.Viol_rms 0.0930
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0559
_Distance_constraint_stats_list.Viol_average_violations_only 0.1465
_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 TRP 17.539 0.361 3 0 "[ . 1]"
1 2 LYS 11.042 0.346 1 0 "[ . 1]"
1 3 LEU 20.390 0.309 3 0 "[ . 1]"
1 4 LEU 18.089 0.346 1 0 "[ . 1]"
1 5 SER 14.841 0.361 3 0 "[ . 1]"
1 6 LYS 8.615 0.237 1 0 "[ . 1]"
1 7 ALA 8.541 0.309 3 0 "[ . 1]"
1 8 GLN 10.061 0.273 9 0 "[ . 1]"
1 9 GLU 7.223 0.294 5 0 "[ . 1]"
1 10 LYS 3.107 0.167 4 0 "[ . 1]"
1 11 PHE 2.670 0.167 4 0 "[ . 1]"
1 12 GLY 0.011 0.002 1 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 TRP H1 1 1 TRP QB . . 3.500 3.069 3.065 3.073 . 0 0 "[ . 1]" 1
2 1 1 TRP H1 1 3 LEU H . . 4.000 3.616 3.611 3.627 . 0 0 "[ . 1]" 1
3 1 1 TRP HA 1 2 LYS H . . 3.500 3.029 3.027 3.032 . 0 0 "[ . 1]" 1
4 1 1 TRP HA 1 3 LEU H . . 4.400 4.600 4.594 4.610 0.210 3 0 "[ . 1]" 1
5 1 1 TRP HA 1 4 LEU H . . 4.200 4.226 4.220 4.231 0.031 9 0 "[ . 1]" 1
6 1 1 TRP HA 1 5 SER H . . 4.200 4.551 4.544 4.561 0.361 3 0 "[ . 1]" 1
7 1 1 TRP QB 1 2 LYS H . . 3.300 1.760 1.760 1.761 . 0 0 "[ . 1]" 1
8 1 1 TRP QB 1 3 LEU H . . 3.900 3.701 3.699 3.707 . 0 0 "[ . 1]" 1
9 1 1 TRP QB 1 4 LEU H . . 4.500 4.461 4.447 4.471 . 0 0 "[ . 1]" 1
10 1 1 TRP HD1 1 2 LYS HG3 . . 4.400 4.249 4.159 4.309 . 0 0 "[ . 1]" 1
11 1 1 TRP HD1 1 3 LEU QB . . 3.800 3.870 3.866 3.874 0.074 3 0 "[ . 1]" 1
12 1 1 TRP HD1 1 4 LEU QD . . 4.700 5.018 5.016 5.022 0.322 10 0 "[ . 1]" 1
13 1 1 TRP HE1 1 3 LEU QB . . 4.000 2.478 2.476 2.483 . 0 0 "[ . 1]" 1
14 1 1 TRP HE1 1 3 LEU QD . . 4.000 4.212 4.210 4.215 0.215 3 0 "[ . 1]" 1
15 1 1 TRP HE3 1 3 LEU QB . . 4.400 4.351 4.344 4.359 . 0 0 "[ . 1]" 1
16 1 1 TRP HE3 1 3 LEU QD . . 4.400 4.698 4.687 4.704 0.304 7 0 "[ . 1]" 1
17 1 1 TRP HE3 1 4 LEU QD . . 4.200 2.429 2.410 2.438 . 0 0 "[ . 1]" 1
18 1 1 TRP HH2 1 3 LEU QB . . 4.200 3.676 3.672 3.680 . 0 0 "[ . 1]" 1
19 1 1 TRP HH2 1 3 LEU QD . . 4.200 3.302 3.289 3.319 . 0 0 "[ . 1]" 1
20 1 1 TRP HH2 1 4 LEU QD . . 4.000 3.335 3.333 3.336 . 0 0 "[ . 1]" 1
21 1 1 TRP HZ2 1 3 LEU QB . . 4.000 2.633 2.630 2.637 . 0 0 "[ . 1]" 1
22 1 1 TRP HZ2 1 3 LEU QD . . 4.000 3.389 3.378 3.405 . 0 0 "[ . 1]" 1
23 1 1 TRP HZ2 1 4 LEU QD . . 4.000 4.098 4.096 4.100 0.100 10 0 "[ . 1]" 1
24 1 1 TRP HZ3 1 3 LEU QB . . 4.200 4.382 4.379 4.386 0.186 3 0 "[ . 1]" 1
25 1 1 TRP HZ3 1 3 LEU QD . . 4.200 4.044 4.042 4.046 . 0 0 "[ . 1]" 1
26 1 1 TRP HZ3 1 4 LEU QD . . 4.300 2.249 2.245 2.254 . 0 0 "[ . 1]" 1
27 1 2 LYS H 1 2 LYS QD . . 4.000 3.181 3.129 3.217 . 0 0 "[ . 1]" 1
28 1 2 LYS H 1 2 LYS QG . . 3.800 3.889 3.826 3.931 0.131 9 0 "[ . 1]" 1
29 1 2 LYS H 1 3 LEU H . . 2.800 2.756 2.754 2.759 . 0 0 "[ . 1]" 1
30 1 2 LYS H 1 4 LEU H . . 4.000 3.989 3.982 3.999 . 0 0 "[ . 1]" 1
31 1 2 LYS HA 1 3 LEU H . . 3.300 3.511 3.510 3.513 0.213 3 0 "[ . 1]" 1
32 1 2 LYS HA 1 4 LEU H . . 4.400 3.812 3.780 3.857 . 0 0 "[ . 1]" 1
33 1 2 LYS HA 1 5 SER H . . 3.300 3.296 3.291 3.302 0.002 10 0 "[ . 1]" 1
34 1 2 LYS HA 1 6 LYS H . . 3.500 3.536 3.503 3.562 0.062 3 0 "[ . 1]" 1
35 1 2 LYS QB 1 4 LEU H . . 4.500 4.697 4.667 4.740 0.240 10 0 "[ . 1]" 1
36 1 2 LYS QD 1 3 LEU H . . 3.900 1.986 1.925 2.027 . 0 0 "[ . 1]" 1
37 1 2 LYS QD 1 4 LEU H . . 4.000 4.214 4.210 4.220 0.220 10 0 "[ . 1]" 1
38 1 2 LYS QG 1 3 LEU H . . 3.800 3.229 3.043 3.354 . 0 0 "[ . 1]" 1
39 1 2 LYS QG 1 4 LEU H . . 4.300 4.599 4.528 4.646 0.346 1 0 "[ . 1]" 1
40 1 2 LYS QG 1 6 LYS H . . 4.000 4.057 4.015 4.111 0.111 10 0 "[ . 1]" 1
41 1 3 LEU H 1 3 LEU QB . . 3.800 2.245 2.243 2.247 . 0 0 "[ . 1]" 1
42 1 3 LEU H 1 3 LEU QD . . 4.000 3.585 3.584 3.586 . 0 0 "[ . 1]" 1
43 1 3 LEU H 1 4 LEU H . . 2.800 2.488 2.483 2.492 . 0 0 "[ . 1]" 1
44 1 3 LEU H 1 5 SER H . . 4.000 4.088 4.066 4.101 0.101 2 0 "[ . 1]" 1
45 1 3 LEU HA 1 4 LEU H . . 3.200 3.392 3.381 3.409 0.209 10 0 "[ . 1]" 1
46 1 3 LEU HA 1 5 SER H . . 4.400 4.510 4.491 4.524 0.124 9 0 "[ . 1]" 1
47 1 3 LEU HA 1 7 ALA H . . 3.800 4.068 4.040 4.109 0.309 3 0 "[ . 1]" 1
48 1 3 LEU QD 1 4 LEU H . . 4.200 3.379 3.339 3.405 . 0 0 "[ . 1]" 1
49 1 3 LEU QD 1 6 LYS H . . 4.200 4.408 4.386 4.422 0.222 8 0 "[ . 1]" 1
50 1 3 LEU QD 1 7 ALA H . . 4.200 3.658 3.628 3.690 . 0 0 "[ . 1]" 1
51 1 4 LEU H 1 4 LEU QB . . 3.300 2.229 2.219 2.237 . 0 0 "[ . 1]" 1
52 1 4 LEU H 1 4 LEU QD . . 3.800 2.323 2.287 2.349 . 0 0 "[ . 1]" 1
53 1 4 LEU H 1 5 SER H . . 2.800 2.172 2.151 2.201 . 0 0 "[ . 1]" 1
54 1 4 LEU HA 1 5 SER H . . 3.300 3.510 3.507 3.511 0.211 1 0 "[ . 1]" 1
55 1 4 LEU QB 1 5 SER H . . 3.300 2.755 2.751 2.762 . 0 0 "[ . 1]" 1
56 1 4 LEU QD 1 5 SER H . . 4.000 3.806 3.801 3.810 . 0 0 "[ . 1]" 1
57 1 4 LEU QD 1 8 GLN H . . 4.200 4.455 4.429 4.473 0.273 9 0 "[ . 1]" 1
58 1 5 SER H 1 5 SER QB . . 3.300 2.530 2.522 2.543 . 0 0 "[ . 1]" 1
59 1 5 SER H 1 6 LYS H . . 2.800 2.387 2.380 2.398 . 0 0 "[ . 1]" 1
60 1 5 SER HA 1 6 LYS H . . 3.300 3.508 3.502 3.518 0.218 4 0 "[ . 1]" 1
61 1 5 SER HA 1 7 ALA H . . 4.400 4.356 4.260 4.418 0.018 9 0 "[ . 1]" 1
62 1 5 SER HA 1 8 GLN H . . 3.300 3.414 3.392 3.427 0.127 7 0 "[ . 1]" 1
63 1 5 SER HA 1 9 GLU H . . 3.500 3.534 3.511 3.552 0.052 6 0 "[ . 1]" 1
64 1 5 SER QB 1 6 LYS H . . 3.300 2.700 2.649 2.728 . 0 0 "[ . 1]" 1
65 1 5 SER QB 1 8 GLN H . . 4.800 4.887 4.877 4.896 0.096 7 0 "[ . 1]" 1
66 1 5 SER QB 1 9 GLU H . . 4.200 4.474 4.458 4.494 0.294 5 0 "[ . 1]" 1
67 1 6 LYS H 1 6 LYS QB . . 3.300 2.253 2.183 2.412 . 0 0 "[ . 1]" 1
68 1 6 LYS H 1 6 LYS QD . . 3.800 3.798 3.636 3.927 0.127 3 0 "[ . 1]" 1
69 1 6 LYS H 1 6 LYS QG . . 4.000 3.363 2.293 4.016 0.016 2 0 "[ . 1]" 1
70 1 6 LYS H 1 7 ALA H . . 2.800 2.597 2.555 2.636 . 0 0 "[ . 1]" 1
71 1 6 LYS HA 1 7 ALA H . . 3.300 3.526 3.509 3.537 0.237 1 0 "[ . 1]" 1
72 1 6 LYS QB 1 7 ALA H . . 3.500 2.990 2.670 3.469 . 0 0 "[ . 1]" 1
73 1 6 LYS QD 1 7 ALA H . . 4.000 3.159 2.644 4.052 0.052 5 0 "[ . 1]" 1
74 1 6 LYS QG 1 7 ALA H . . 3.600 3.057 1.978 3.701 0.101 9 0 "[ . 1]" 1
75 1 7 ALA H 1 7 ALA MB . . 3.300 2.178 2.098 2.253 . 0 0 "[ . 1]" 1
76 1 7 ALA H 1 8 GLN H . . 2.800 2.393 2.353 2.418 . 0 0 "[ . 1]" 1
77 1 7 ALA HA 1 8 GLN H . . 3.300 3.521 3.517 3.525 0.225 10 0 "[ . 1]" 1
78 1 7 ALA MB 1 8 GLN H . . 3.300 2.701 2.636 2.769 . 0 0 "[ . 1]" 1
79 1 7 ALA MB 1 9 GLU H . . 4.400 4.437 4.418 4.469 0.069 8 0 "[ . 1]" 1
80 1 7 ALA MB 1 11 PHE QD . . 3.800 3.813 3.806 3.826 0.026 8 0 "[ . 1]" 1
81 1 7 ALA MB 1 11 PHE QE . . 3.800 2.628 2.588 2.708 . 0 0 "[ . 1]" 1
82 1 7 ALA MB 1 11 PHE HZ . . 3.800 3.683 3.165 3.823 0.023 9 0 "[ . 1]" 1
83 1 8 GLN H 1 8 GLN QB . . 3.300 2.248 2.245 2.254 . 0 0 "[ . 1]" 1
84 1 8 GLN H 1 8 GLN QG . . 3.800 3.946 3.938 3.953 0.153 6 0 "[ . 1]" 1
85 1 8 GLN H 1 9 GLU H . . 2.800 2.456 2.438 2.479 . 0 0 "[ . 1]" 1
86 1 8 GLN HA 1 9 GLU H . . 3.300 3.483 3.474 3.493 0.193 9 0 "[ . 1]" 1
87 1 8 GLN HA 1 11 PHE QD . . 4.200 2.072 1.944 2.311 . 0 0 "[ . 1]" 1
88 1 8 GLN HA 1 11 PHE QE . . 4.200 3.834 3.769 3.880 . 0 0 "[ . 1]" 1
89 1 8 GLN QB 1 9 GLU H . . 3.300 2.850 2.813 2.877 . 0 0 "[ . 1]" 1
90 1 8 GLN QG 1 9 GLU H . . 4.000 3.752 3.700 3.804 . 0 0 "[ . 1]" 1
91 1 8 GLN QG 1 11 PHE QD . . 4.200 3.684 3.613 3.765 . 0 0 "[ . 1]" 1
92 1 9 GLU H 1 9 GLU QB . . 3.800 2.229 2.224 2.235 . 0 0 "[ . 1]" 1
93 1 9 GLU H 1 9 GLU QG . . 4.100 3.949 3.934 3.983 . 0 0 "[ . 1]" 1
94 1 9 GLU H 1 10 LYS H . . 2.800 2.776 2.741 2.808 0.008 8 0 "[ . 1]" 1
95 1 9 GLU HA 1 10 LYS H . . 3.400 3.522 3.509 3.534 0.134 8 0 "[ . 1]" 1
96 1 9 GLU HA 1 11 PHE H . . 4.400 3.630 3.604 3.698 . 0 0 "[ . 1]" 1
97 1 9 GLU QB 1 10 LYS H . . 3.800 2.703 2.639 2.758 . 0 0 "[ . 1]" 1
98 1 9 GLU QB 1 11 PHE H . . 4.400 4.472 4.448 4.502 0.102 9 0 "[ . 1]" 1
99 1 9 GLU QG 1 10 LYS H . . 4.100 3.399 3.320 3.480 . 0 0 "[ . 1]" 1
100 1 10 LYS H 1 10 LYS QB . . 3.300 2.627 2.525 2.770 . 0 0 "[ . 1]" 1
101 1 10 LYS H 1 10 LYS QD . . 4.000 2.560 2.135 4.132 0.132 9 0 "[ . 1]" 1
102 1 10 LYS H 1 10 LYS QG . . 3.800 2.399 1.918 2.498 . 0 0 "[ . 1]" 1
103 1 10 LYS H 1 11 PHE H . . 2.800 2.600 2.568 2.622 . 0 0 "[ . 1]" 1
104 1 10 LYS HA 1 11 PHE H . . 3.000 3.128 3.092 3.167 0.167 4 0 "[ . 1]" 1
105 1 10 LYS QD 1 11 PHE H . . 4.200 4.246 4.205 4.267 0.067 4 0 "[ . 1]" 1
106 1 10 LYS QG 1 11 PHE H . . 4.000 3.197 3.092 3.308 . 0 0 "[ . 1]" 1
107 1 10 LYS QG 1 11 PHE QD . . 3.800 2.956 2.436 3.362 . 0 0 "[ . 1]" 1
108 1 10 LYS QG 1 11 PHE QE . . 3.800 2.888 2.500 3.529 . 0 0 "[ . 1]" 1
109 1 11 PHE H 1 11 PHE QB . . 3.300 2.512 2.410 2.547 . 0 0 "[ . 1]" 1
110 1 11 PHE H 1 12 GLY H . . 2.800 1.925 1.899 2.015 . 0 0 "[ . 1]" 1
111 1 11 PHE HA 1 12 GLY H . . 3.500 3.498 3.481 3.502 0.002 1 0 "[ . 1]" 1
112 1 11 PHE QB 1 12 GLY H . . 3.300 2.778 2.755 2.844 . 0 0 "[ . 1]" 1
stop_
save_
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