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 |
|
|
531648 |
2l9a   |
17442 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l9a
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 79
_Distance_constraint_stats_list.Viol_count 97
_Distance_constraint_stats_list.Viol_total 57.753
_Distance_constraint_stats_list.Viol_max 0.487
_Distance_constraint_stats_list.Viol_rms 0.0283
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0073
_Distance_constraint_stats_list.Viol_average_violations_only 0.0595
_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 0.360 0.094 8 0 "[ . 1]"
1 2 LYS 0.000 0.000 . 0 "[ . 1]"
1 3 LEU 0.000 0.000 . 0 "[ . 1]"
1 4 LYS 0.025 0.025 8 0 "[ . 1]"
1 5 LEU 0.622 0.094 8 0 "[ . 1]"
1 6 ALA 0.189 0.086 4 0 "[ . 1]"
1 7 LEU 0.687 0.071 6 0 "[ . 1]"
1 8 ALA 0.294 0.079 9 0 "[ . 1]"
1 9 LYS 1.218 0.157 6 0 "[ . 1]"
1 10 LEU 0.231 0.129 3 0 "[ . 1]"
1 11 ALA 1.160 0.487 4 0 "[ . 1]"
1 12 PRO 0.874 0.487 4 0 "[ . 1]"
1 13 LEU 0.086 0.048 5 0 "[ . 1]"
1 14 TRP 0.302 0.076 4 0 "[ . 1]"
1 15 LYS 0.078 0.078 3 0 "[ . 1]"
1 16 ALA 0.789 0.100 9 0 "[ . 1]"
1 17 LEU 0.869 0.164 7 0 "[ . 1]"
1 18 ALA 1.143 0.164 7 0 "[ . 1]"
1 19 LEU 0.676 0.100 9 0 "[ . 1]"
1 20 LYS 0.455 0.151 5 0 "[ . 1]"
1 21 LEU 0.038 0.018 2 0 "[ . 1]"
1 22 LYS 0.000 0.000 . 0 "[ . 1]"
1 23 LYS 0.634 0.078 6 0 "[ . 1]"
1 24 ALA 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 LYS H1 1 1 LYS HA 2.776 . 3.739 2.560 2.354 2.962 . 0 0 "[ . 1]" 1
2 1 1 LYS HA 1 2 LYS H 3.528 . 5.084 3.058 2.260 3.593 . 0 0 "[ . 1]" 1
3 1 1 LYS HA 1 5 LEU H 3.186 . 4.455 4.029 3.270 4.549 0.094 8 0 "[ . 1]" 1
4 1 1 LYS HA 1 6 ALA H 3.590 . 5.201 4.792 3.415 5.287 0.086 4 0 "[ . 1]" 1
5 1 2 LYS HA 1 3 LEU H 4.082 . 6.165 2.824 2.123 3.586 . 0 0 "[ . 1]" 1
6 1 2 LYS HA 1 6 ALA H 3.667 . 5.348 3.875 2.916 4.919 . 0 0 "[ . 1]" 1
7 1 3 LEU H 1 3 LEU HA 2.861 . 3.884 2.767 2.258 2.950 . 0 0 "[ . 1]" 1
8 1 3 LEU H 1 5 LEU H 3.631 . 5.279 3.744 2.791 4.907 . 0 0 "[ . 1]" 1
9 1 4 LYS H 1 4 LYS HA 2.742 . 3.682 2.843 2.256 2.941 . 0 0 "[ . 1]" 1
10 1 4 LYS H 1 5 LEU H 2.857 . 3.878 2.271 1.876 2.717 . 0 0 "[ . 1]" 1
11 1 4 LYS HA 1 5 LEU H 3.075 . 4.257 3.428 3.103 3.573 . 0 0 "[ . 1]" 1
12 1 4 LYS HA 1 6 ALA H 3.296 . 4.654 4.211 3.386 4.576 . 0 0 "[ . 1]" 1
13 1 4 LYS HA 1 7 LEU H 3.120 . 4.337 3.877 3.220 4.362 0.025 8 0 "[ . 1]" 1
14 1 5 LEU H 1 5 LEU HA 2.599 . 3.443 2.858 2.807 2.906 . 0 0 "[ . 1]" 1
15 1 5 LEU H 1 6 ALA H 2.776 . 3.739 2.489 2.200 2.678 . 0 0 "[ . 1]" 1
16 1 5 LEU HA 1 7 LEU H 2.618 . 3.475 3.520 3.485 3.545 0.070 5 0 "[ . 1]" 1
17 1 6 ALA H 1 6 ALA HA 2.606 . 3.455 2.893 2.843 2.941 . 0 0 "[ . 1]" 1
18 1 6 ALA H 1 7 LEU H 2.662 . 3.548 2.738 2.300 3.301 . 0 0 "[ . 1]" 1
19 1 7 LEU H 1 7 LEU HA 2.683 . 3.583 2.927 2.843 2.950 . 0 0 "[ . 1]" 1
20 1 7 LEU H 1 9 LYS H 2.600 . 3.445 3.272 2.926 3.516 0.071 6 0 "[ . 1]" 1
21 1 8 ALA H 1 8 ALA HA 2.249 . 2.881 2.756 2.265 2.942 0.061 7 0 "[ . 1]" 1
22 1 8 ALA H 1 9 LYS H 2.372 . 3.075 2.585 1.616 3.154 0.079 9 0 "[ . 1]" 1
23 1 9 LYS H 1 9 LYS HA 2.240 . 2.867 2.701 2.254 2.937 0.070 6 0 "[ . 1]" 1
24 1 9 LYS H 1 10 LEU H 2.900 . 3.951 3.317 2.083 4.080 0.129 3 0 "[ . 1]" 1
25 1 9 LYS H 1 11 ALA H 2.683 . 3.583 3.597 3.396 3.740 0.157 6 0 "[ . 1]" 1
26 1 9 LYS HA 1 10 LEU H 3.024 . 4.167 2.871 2.188 3.570 . 0 0 "[ . 1]" 1
27 1 10 LEU H 1 10 LEU HA 2.801 . 3.782 2.590 2.252 2.944 . 0 0 "[ . 1]" 1
28 1 10 LEU HA 1 11 ALA H 2.787 . 3.758 3.212 2.969 3.568 . 0 0 "[ . 1]" 1
29 1 11 ALA H 1 11 ALA HA 2.373 . 3.077 2.519 2.264 2.946 . 0 0 "[ . 1]" 1
30 1 11 ALA H 1 12 PRO HD2 3.104 . 4.308 3.629 2.783 4.795 0.487 4 0 "[ . 1]" 1
31 1 11 ALA H 1 13 LEU H 3.673 . 5.359 5.118 3.903 5.407 0.048 5 0 "[ . 1]" 1
32 1 12 PRO HA 1 13 LEU H 2.831 . 3.833 3.444 3.144 3.525 . 0 0 "[ . 1]" 1
33 1 12 PRO HA 1 14 TRP H 3.053 . 4.218 4.082 3.447 4.261 0.043 3 0 "[ . 1]" 1
34 1 12 PRO HA 1 15 LYS H 3.039 . 4.194 3.654 3.102 4.272 0.078 3 0 "[ . 1]" 1
35 1 12 PRO HD2 1 13 LEU H 2.927 . 3.998 2.679 2.356 3.103 . 0 0 "[ . 1]" 1
36 1 13 LEU H 1 13 LEU HA 2.399 . 3.119 2.785 2.260 2.893 . 0 0 "[ . 1]" 1
37 1 14 TRP H 1 14 TRP HA 2.847 . 3.861 2.882 2.797 2.948 . 0 0 "[ . 1]" 1
38 1 14 TRP H 1 15 LYS H 3.215 . 4.507 2.395 2.048 2.699 . 0 0 "[ . 1]" 1
39 1 14 TRP H 1 16 ALA H 3.149 . 4.388 4.106 3.597 4.464 0.076 4 0 "[ . 1]" 1
40 1 14 TRP HA 1 15 LYS H 2.973 . 4.078 3.446 3.100 3.564 . 0 0 "[ . 1]" 1
41 1 14 TRP HA 1 16 ALA H 3.300 . 4.662 4.158 2.968 4.700 0.038 10 0 "[ . 1]" 1
42 1 14 TRP HA 1 17 LEU H 3.155 . 4.400 3.644 2.842 4.289 . 0 0 "[ . 1]" 1
43 1 14 TRP HA 1 18 ALA H 3.525 . 5.078 3.983 2.736 4.935 . 0 0 "[ . 1]" 1
44 1 15 LYS H 1 15 LYS HA 2.694 . 3.601 2.829 2.778 2.934 . 0 0 "[ . 1]" 1
45 1 15 LYS H 1 16 ALA H 2.616 . 3.472 2.674 2.024 2.901 . 0 0 "[ . 1]" 1
46 1 15 LYS HA 1 16 ALA H 3.150 . 4.390 3.441 2.875 3.562 . 0 0 "[ . 1]" 1
47 1 16 ALA H 1 16 ALA HA 2.737 . 3.673 2.834 2.258 2.930 . 0 0 "[ . 1]" 1
48 1 16 ALA H 1 17 LEU H 2.854 . 3.872 2.492 2.009 3.026 . 0 0 "[ . 1]" 1
49 1 16 ALA H 1 17 LEU HA 3.862 . 5.726 4.905 4.475 5.293 . 0 0 "[ . 1]" 1
50 1 16 ALA H 1 18 ALA H 3.642 . 5.300 4.325 3.650 5.280 . 0 0 "[ . 1]" 1
51 1 16 ALA HA 1 17 LEU H 3.000 . 4.125 3.145 2.693 3.553 . 0 0 "[ . 1]" 1
52 1 16 ALA HA 1 18 ALA H 3.510 . 5.050 4.531 4.063 5.019 . 0 0 "[ . 1]" 1
53 1 16 ALA HA 1 19 LEU H 2.681 . 3.580 3.599 3.129 3.680 0.100 9 0 "[ . 1]" 1
54 1 17 LEU H 1 17 LEU HA 2.841 . 3.850 2.914 2.868 2.945 . 0 0 "[ . 1]" 1
55 1 17 LEU H 1 18 ALA H 2.819 . 3.812 2.337 1.888 2.679 . 0 0 "[ . 1]" 1
56 1 17 LEU H 1 18 ALA HA 3.397 . 4.839 4.886 4.591 5.003 0.164 7 0 "[ . 1]" 1
57 1 17 LEU HA 1 18 ALA H 3.048 . 4.209 3.508 3.398 3.565 . 0 0 "[ . 1]" 1
58 1 18 ALA H 1 18 ALA HA 2.620 . 3.478 2.868 2.823 2.939 . 0 0 "[ . 1]" 1
59 1 18 ALA H 1 19 LEU H 3.414 . 4.871 2.407 2.048 2.554 . 0 0 "[ . 1]" 1
60 1 18 ALA H 1 20 LYS H 3.183 . 4.450 4.185 3.634 4.601 0.151 5 0 "[ . 1]" 1
61 1 18 ALA HA 1 19 LEU H 3.437 . 4.913 3.453 3.305 3.566 . 0 0 "[ . 1]" 1
62 1 18 ALA HA 1 20 LYS H 3.321 . 4.700 4.193 3.599 4.786 0.086 8 0 "[ . 1]" 1
63 1 18 ALA HA 1 21 LEU H 3.381 . 4.810 3.422 3.120 3.882 . 0 0 "[ . 1]" 1
64 1 18 ALA HA 1 22 LYS H 3.680 . 5.373 4.139 3.229 5.019 . 0 0 "[ . 1]" 1
65 1 19 LEU H 1 20 LYS H 2.739 . 3.677 2.615 2.424 2.826 . 0 0 "[ . 1]" 1
66 1 19 LEU HA 1 20 LYS H 2.701 . 3.613 3.483 3.334 3.570 . 0 0 "[ . 1]" 1
67 1 19 LEU HA 1 21 LEU H 3.233 . 4.539 4.199 3.791 4.557 0.018 2 0 "[ . 1]" 1
68 1 19 LEU HA 1 22 LYS H 3.531 . 5.089 4.262 3.741 4.670 . 0 0 "[ . 1]" 1
69 1 20 LYS H 1 20 LYS HA 2.569 . 3.394 2.925 2.866 2.948 . 0 0 "[ . 1]" 1
70 1 20 LYS H 1 21 LEU H 2.776 . 3.739 2.307 1.887 2.562 . 0 0 "[ . 1]" 1
71 1 20 LYS H 1 22 LYS H 3.748 . 5.504 4.106 3.484 4.804 . 0 0 "[ . 1]" 1
72 1 20 LYS HA 1 23 LYS H 2.773 . 3.734 3.583 2.956 3.812 0.078 6 0 "[ . 1]" 1
73 1 21 LEU H 1 21 LEU HA 2.440 . 3.184 2.889 2.772 2.944 . 0 0 "[ . 1]" 1
74 1 21 LEU H 1 22 LYS H 2.692 . 3.598 2.365 2.065 2.767 . 0 0 "[ . 1]" 1
75 1 21 LEU H 1 23 LYS H 3.463 . 4.962 3.732 3.132 4.315 . 0 0 "[ . 1]" 1
76 1 22 LYS H 1 22 LYS HA 2.448 . 3.197 2.918 2.878 2.945 . 0 0 "[ . 1]" 1
77 1 22 LYS H 1 23 LYS H 2.825 . 3.823 2.400 1.937 2.811 . 0 0 "[ . 1]" 1
78 1 23 LYS H 1 23 LYS HA 2.240 . 2.867 2.851 2.254 2.934 0.067 1 0 "[ . 1]" 1
79 1 24 ALA H 1 24 ALA HA 2.358 . 3.053 2.906 2.819 2.945 . 0 0 "[ . 1]" 1
stop_
save_
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