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 |
|
|
587951 |
2mnq   |
19901 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mnq
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 86
_Distance_constraint_stats_list.Viol_count 371
_Distance_constraint_stats_list.Viol_total 250.187
_Distance_constraint_stats_list.Viol_max 0.241
_Distance_constraint_stats_list.Viol_rms 0.0211
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0073
_Distance_constraint_stats_list.Viol_average_violations_only 0.0337
_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 SER 0.248 0.050 9 0 "[ . 1 . 2]"
1 3 ASP 0.318 0.050 9 0 "[ . 1 . 2]"
1 4 ALA 0.056 0.012 7 0 "[ . 1 . 2]"
1 5 ALA 0.109 0.022 14 0 "[ . 1 . 2]"
1 6 VAL 4.037 0.241 8 0 "[ . 1 . 2]"
1 7 ASP 1.284 0.074 7 0 "[ . 1 . 2]"
1 8 THR 0.317 0.026 13 0 "[ . 1 . 2]"
1 9 SER 3.695 0.241 8 0 "[ . 1 . 2]"
1 10 SER 0.517 0.083 4 0 "[ . 1 . 2]"
1 11 GLU 0.228 0.035 18 0 "[ . 1 . 2]"
1 12 ILE 0.443 0.080 16 0 "[ . 1 . 2]"
1 13 THR 0.886 0.096 20 0 "[ . 1 . 2]"
1 14 THR 0.739 0.071 14 0 "[ . 1 . 2]"
1 15 LYS 0.540 0.089 9 0 "[ . 1 . 2]"
1 16 ASP 0.815 0.071 14 0 "[ . 1 . 2]"
1 17 LEU 0.757 0.096 20 0 "[ . 1 . 2]"
1 18 LYS 1.156 0.089 9 0 "[ . 1 . 2]"
1 19 GLU 1.513 0.074 10 0 "[ . 1 . 2]"
1 20 LYS 1.359 0.075 9 0 "[ . 1 . 2]"
1 21 LYS 0.751 0.082 1 0 "[ . 1 . 2]"
1 22 GLU 0.508 0.085 3 0 "[ . 1 . 2]"
1 23 VAL 0.800 0.082 1 0 "[ . 1 . 2]"
1 24 VAL 1.385 0.078 3 0 "[ . 1 . 2]"
1 25 GLU 0.759 0.059 14 0 "[ . 1 . 2]"
1 26 GLU 0.448 0.034 3 0 "[ . 1 . 2]"
1 27 ALA 0.936 0.061 9 0 "[ . 1 . 2]"
1 28 GLU 0.251 0.033 14 0 "[ . 1 . 2]"
1 29 ASN 0.163 0.036 8 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 SER HA 1 3 ASP H 3.000 . 3.500 3.451 3.189 3.550 0.050 9 0 "[ . 1 . 2]" 1
2 1 2 SER HA 1 5 ALA H 3.400 . 3.900 3.585 3.281 3.903 0.003 7 0 "[ . 1 . 2]" 1
3 1 2 SER HA 1 5 ALA MB 4.100 . 4.400 3.300 2.900 3.489 . 0 0 "[ . 1 . 2]" 1
4 1 3 ASP H 1 4 ALA H 2.400 . 2.800 2.766 2.683 2.812 0.012 7 0 "[ . 1 . 2]" 1
5 1 3 ASP H 1 5 ALA H 4.000 . 4.200 4.135 4.055 4.222 0.022 14 0 "[ . 1 . 2]" 1
6 1 3 ASP HA 1 5 ALA MB 4.740 . 6.000 3.985 3.715 4.284 . 0 0 "[ . 1 . 2]" 1
7 1 3 ASP QB 1 4 ALA H 3.500 . 3.700 2.762 2.619 3.222 . 0 0 "[ . 1 . 2]" 1
8 1 3 ASP HB2 1 5 ALA H 3.750 . 5.510 4.987 4.670 5.485 . 0 0 "[ . 1 . 2]" 1
9 1 4 ALA H 1 5 ALA H 2.400 . 2.800 2.679 2.637 2.739 . 0 0 "[ . 1 . 2]" 1
10 1 4 ALA HA 1 5 ALA H 3.000 . 3.500 3.460 3.404 3.511 0.011 14 0 "[ . 1 . 2]" 1
11 1 5 ALA H 1 6 VAL H 2.400 . 2.800 2.758 2.646 2.820 0.020 16 0 "[ . 1 . 2]" 1
12 1 5 ALA HA 1 7 ASP QB 4.190 . 6.000 4.427 3.833 5.374 . 0 0 "[ . 1 . 2]" 1
13 1 5 ALA MB 1 6 VAL H 4.280 . 4.880 2.885 2.550 3.071 . 0 0 "[ . 1 . 2]" 1
14 1 5 ALA MB 1 7 ASP H 3.120 . 6.000 4.523 4.269 4.673 . 0 0 "[ . 1 . 2]" 1
15 1 5 ALA MB 1 9 SER H 4.030 . 6.000 4.369 3.887 4.694 . 0 0 "[ . 1 . 2]" 1
16 1 6 VAL H 1 7 ASP H 2.400 . 2.800 2.749 2.623 2.874 0.074 7 0 "[ . 1 . 2]" 1
17 1 6 VAL H 1 9 SER H 4.200 . 4.500 4.650 4.586 4.741 0.241 8 0 "[ . 1 . 2]" 1
18 1 6 VAL HA 1 7 ASP H 3.000 . 3.500 3.532 3.509 3.544 0.044 14 0 "[ . 1 . 2]" 1
19 1 6 VAL HA 1 8 THR H 4.130 . 4.400 4.188 4.048 4.323 . 0 0 "[ . 1 . 2]" 1
20 1 6 VAL HA 1 9 SER H 3.000 . 3.500 3.076 2.851 3.195 . 0 0 "[ . 1 . 2]" 1
21 1 7 ASP HA 1 8 THR H 3.000 . 3.500 3.516 3.505 3.526 0.026 13 0 "[ . 1 . 2]" 1
22 1 7 ASP QB 1 8 THR H 3.500 . 3.700 2.682 2.511 3.376 . 0 0 "[ . 1 . 2]" 1
23 1 8 THR HA 1 10 SER H 4.130 . 4.400 3.532 3.165 4.033 . 0 0 "[ . 1 . 2]" 1
24 1 9 SER H 1 10 SER H 2.400 . 2.800 2.790 2.636 2.883 0.083 4 0 "[ . 1 . 2]" 1
25 1 9 SER HA 1 10 SER H 3.000 . 3.500 3.446 3.388 3.529 0.029 9 0 "[ . 1 . 2]" 1
26 1 9 SER HA 1 11 GLU H 4.130 . 4.400 3.724 3.097 4.251 . 0 0 "[ . 1 . 2]" 1
27 1 9 SER HA 1 12 ILE H 3.000 . 3.500 3.400 3.141 3.580 0.080 16 0 "[ . 1 . 2]" 1
28 1 10 SER H 1 11 GLU H 2.400 . 2.800 2.752 2.567 2.829 0.029 15 0 "[ . 1 . 2]" 1
29 1 10 SER HA 1 11 GLU H 3.040 . 4.190 3.492 3.340 3.558 . 0 0 "[ . 1 . 2]" 1
30 1 10 SER HA 1 12 ILE H 4.130 . 4.400 3.818 3.413 4.376 . 0 0 "[ . 1 . 2]" 1
31 1 11 GLU H 1 12 ILE H 2.400 . 2.800 2.605 2.532 2.718 . 0 0 "[ . 1 . 2]" 1
32 1 11 GLU HA 1 12 ILE H 3.000 . 3.500 3.432 3.223 3.535 0.035 18 0 "[ . 1 . 2]" 1
33 1 11 GLU QB 1 12 ILE H 3.500 . 3.700 3.001 2.517 3.413 . 0 0 "[ . 1 . 2]" 1
34 1 12 ILE HA 1 13 THR H 3.000 . 3.500 2.672 2.118 3.542 0.042 16 0 "[ . 1 . 2]" 1
35 1 13 THR H 1 14 THR H 2.400 . 2.800 2.286 1.754 2.797 0.046 14 0 "[ . 1 . 2]" 1
36 1 13 THR HA 1 14 THR H 3.000 . 3.500 3.213 2.764 3.558 0.058 3 0 "[ . 1 . 2]" 1
37 1 13 THR HA 1 15 LYS QB 4.680 . 6.000 5.037 4.542 5.460 . 0 0 "[ . 1 . 2]" 1
38 1 13 THR HA 1 17 LEU H 4.000 . 4.200 4.208 4.042 4.296 0.096 20 0 "[ . 1 . 2]" 1
39 1 14 THR HA 1 16 ASP H 4.130 . 4.400 4.420 4.255 4.471 0.071 14 0 "[ . 1 . 2]" 1
40 1 15 LYS H 1 16 ASP H 2.400 . 2.800 2.490 2.440 2.589 . 0 0 "[ . 1 . 2]" 1
41 1 15 LYS H 1 17 LEU H 4.000 . 4.200 3.964 3.809 4.095 . 0 0 "[ . 1 . 2]" 1
42 1 15 LYS HA 1 16 ASP H 3.000 . 3.500 3.513 3.490 3.532 0.032 20 0 "[ . 1 . 2]" 1
43 1 15 LYS HA 1 17 LEU H 4.130 . 4.400 4.018 3.888 4.124 . 0 0 "[ . 1 . 2]" 1
44 1 15 LYS HA 1 17 LEU QB 2.830 . 4.830 4.354 4.108 4.467 . 0 0 "[ . 1 . 2]" 1
45 1 15 LYS HA 1 18 LYS H 3.000 . 3.500 3.421 2.953 3.589 0.089 9 0 "[ . 1 . 2]" 1
46 1 16 ASP H 1 17 LEU H 2.400 . 2.800 2.581 2.419 2.693 . 0 0 "[ . 1 . 2]" 1
47 1 16 ASP QB 1 17 LEU H 3.500 . 3.700 2.712 2.492 2.811 . 0 0 "[ . 1 . 2]" 1
48 1 16 ASP QB 1 18 LYS H 3.370 . 4.790 4.428 4.387 4.456 . 0 0 "[ . 1 . 2]" 1
49 1 17 LEU H 1 18 LYS H 2.400 . 2.800 2.644 2.570 2.701 . 0 0 "[ . 1 . 2]" 1
50 1 17 LEU HA 1 18 LYS H 3.000 . 3.500 3.474 3.458 3.485 . 0 0 "[ . 1 . 2]" 1
51 1 17 LEU HA 1 20 LYS H 3.000 . 3.500 3.383 3.130 3.535 0.035 14 0 "[ . 1 . 2]" 1
52 1 17 LEU QB 1 18 LYS H 3.500 . 3.700 2.835 2.748 2.918 . 0 0 "[ . 1 . 2]" 1
53 1 18 LYS H 1 19 GLU H 2.400 . 2.800 2.666 2.496 2.874 0.074 10 0 "[ . 1 . 2]" 1
54 1 18 LYS HA 1 19 GLU H 3.000 . 3.500 3.522 3.502 3.543 0.043 14 0 "[ . 1 . 2]" 1
55 1 18 LYS HA 1 21 LYS H 3.000 . 3.500 3.362 3.029 3.552 0.052 9 0 "[ . 1 . 2]" 1
56 1 18 LYS HA 1 22 GLU H 4.000 . 4.200 4.132 3.702 4.285 0.085 3 0 "[ . 1 . 2]" 1
57 1 18 LYS QB 1 19 GLU H 3.500 . 3.700 2.623 2.273 3.280 . 0 0 "[ . 1 . 2]" 1
58 1 18 LYS QB 1 20 LYS H 3.300 . 5.970 4.724 4.418 5.204 . 0 0 "[ . 1 . 2]" 1
59 1 19 GLU H 1 20 LYS H 2.400 . 2.800 2.643 2.444 2.791 . 0 0 "[ . 1 . 2]" 1
60 1 19 GLU H 1 21 LYS H 4.000 . 4.200 4.003 3.800 4.252 0.052 8 0 "[ . 1 . 2]" 1
61 1 19 GLU HA 1 20 LYS H 3.000 . 3.500 3.531 3.493 3.554 0.054 12 0 "[ . 1 . 2]" 1
62 1 19 GLU HA 1 22 GLU H 3.000 . 3.500 3.428 3.091 3.545 0.045 16 0 "[ . 1 . 2]" 1
63 1 19 GLU QB 1 20 LYS H 3.500 . 3.700 2.639 2.305 3.371 . 0 0 "[ . 1 . 2]" 1
64 1 20 LYS HA 1 23 VAL H 3.000 . 3.500 3.524 3.414 3.575 0.075 9 0 "[ . 1 . 2]" 1
65 1 20 LYS QB 1 21 LYS H 3.500 . 3.700 2.706 2.536 2.907 . 0 0 "[ . 1 . 2]" 1
66 1 21 LYS HA 1 23 VAL H 4.130 . 4.400 4.207 3.858 4.482 0.082 1 0 "[ . 1 . 2]" 1
67 1 21 LYS HA 1 24 VAL H 3.000 . 3.500 3.481 3.314 3.578 0.078 3 0 "[ . 1 . 2]" 1
68 1 21 LYS QB 1 23 VAL H 3.760 . 5.520 4.757 4.436 4.937 . 0 0 "[ . 1 . 2]" 1
69 1 22 GLU H 1 23 VAL H 2.400 . 2.800 2.672 2.546 2.817 0.017 17 0 "[ . 1 . 2]" 1
70 1 22 GLU QB 1 23 VAL H 3.500 . 3.700 2.691 2.443 3.094 . 0 0 "[ . 1 . 2]" 1
71 1 24 VAL H 1 25 GLU H 2.400 . 2.800 2.750 2.641 2.859 0.059 14 0 "[ . 1 . 2]" 1
72 1 24 VAL HA 1 25 GLU H 3.000 . 3.500 3.482 3.413 3.531 0.031 4 0 "[ . 1 . 2]" 1
73 1 24 VAL HA 1 27 ALA H 3.000 . 3.500 3.527 3.380 3.561 0.061 9 0 "[ . 1 . 2]" 1
74 1 24 VAL HA 1 27 ALA MB 4.100 . 4.400 3.219 2.802 3.453 . 0 0 "[ . 1 . 2]" 1
75 1 25 GLU HA 1 26 GLU H 3.000 . 3.500 3.522 3.515 3.534 0.034 3 0 "[ . 1 . 2]" 1
76 1 25 GLU HA 1 27 ALA MB 3.510 . 5.050 3.759 3.494 4.049 . 0 0 "[ . 1 . 2]" 1
77 1 25 GLU QB 1 26 GLU H 3.500 . 3.700 2.688 2.585 2.760 . 0 0 "[ . 1 . 2]" 1
78 1 25 GLU QB 1 27 ALA H 3.280 . 4.620 4.235 4.216 4.258 . 0 0 "[ . 1 . 2]" 1
79 1 26 GLU HA 1 27 ALA H 3.000 . 3.500 3.392 3.372 3.416 . 0 0 "[ . 1 . 2]" 1
80 1 26 GLU QB 1 27 ALA H 3.500 . 3.700 3.093 2.946 3.158 . 0 0 "[ . 1 . 2]" 1
81 1 27 ALA H 1 29 ASN H 4.000 . 4.200 4.108 3.839 4.236 0.036 8 0 "[ . 1 . 2]" 1
82 1 27 ALA HA 1 28 GLU H 3.000 . 3.500 3.495 3.428 3.533 0.033 14 0 "[ . 1 . 2]" 1
83 1 27 ALA MB 1 28 GLU H 3.500 . 3.700 2.697 2.343 2.963 . 0 0 "[ . 1 . 2]" 1
84 1 27 ALA MB 1 29 ASN H 3.910 . 5.820 4.214 3.891 4.484 . 0 0 "[ . 1 . 2]" 1
85 1 28 GLU H 1 29 ASN H 2.400 . 2.800 2.626 2.397 2.816 0.016 8 0 "[ . 1 . 2]" 1
86 1 28 GLU HA 1 29 ASN H 3.000 . 3.500 3.395 3.223 3.522 0.022 5 0 "[ . 1 . 2]" 1
stop_
save_
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