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 |
|
|
395842 |
1s4h   |
6107 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1s4h
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 69
_Distance_constraint_stats_list.Viol_count 199
_Distance_constraint_stats_list.Viol_total 234.237
_Distance_constraint_stats_list.Viol_max 0.151
_Distance_constraint_stats_list.Viol_rms 0.0278
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0085
_Distance_constraint_stats_list.Viol_average_violations_only 0.0589
_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 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ALA 0.149 0.008 2 0 "[ . 1 . 2]"
1 4 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ASP 0.078 0.007 12 0 "[ . 1 . 2]"
1 6 ASP 2.679 0.151 19 0 "[ . 1 . 2]"
1 7 MET 0.216 0.023 2 0 "[ . 1 . 2]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PHE 6.122 0.122 11 0 "[ . 1 . 2]"
1 10 GLY 3.615 0.110 11 0 "[ . 1 . 2]"
1 11 LEU 2.568 0.129 1 0 "[ . 1 . 2]"
1 12 PHE 2.124 0.129 1 0 "[ . 1 . 2]"
1 13 ASP 1.135 0.091 12 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 1 GLU H1 1 1 GLU HA 3.930 . 5.000 2.276 2.266 2.296 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLU H1 1 1 GLU QB 4.633 . 5.600 2.990 2.956 3.005 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLU H 1 2 GLU HB2 3.609 . 5.000 2.707 2.482 2.748 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLU H 1 2 GLU HB3 3.581 . 5.000 3.810 3.635 3.839 . 0 0 "[ . 1 . 2]" 1
5 1 2 GLU H 1 2 GLU QG 3.962 . 6.000 3.675 3.278 3.739 . 0 0 "[ . 1 . 2]" 1
6 1 2 GLU H 1 3 ALA H 4.612 . 5.000 4.420 4.389 4.550 . 0 0 "[ . 1 . 2]" 1
7 1 2 GLU HA 1 3 ALA H 2.904 . 3.400 2.548 2.138 2.623 . 0 0 "[ . 1 . 2]" 1
8 1 2 GLU HB2 1 2 GLU QG 2.555 . 2.800 2.380 2.379 2.381 . 0 0 "[ . 1 . 2]" 1
9 1 2 GLU HB2 1 3 ALA H 3.934 . 5.000 3.332 3.181 4.301 . 0 0 "[ . 1 . 2]" 1
10 1 2 GLU HB3 1 3 ALA H 4.323 . 5.000 2.162 1.999 3.480 . 0 0 "[ . 1 . 2]" 1
11 1 2 GLU QG 1 3 ALA H 4.589 . 6.000 3.753 3.695 4.268 . 0 0 "[ . 1 . 2]" 1
12 1 3 ALA H 1 3 ALA MB 3.242 . 4.000 2.874 2.742 2.902 . 0 0 "[ . 1 . 2]" 1
13 1 3 ALA H 1 4 ASP H 4.258 . 5.000 2.961 2.015 3.662 . 0 0 "[ . 1 . 2]" 1
14 1 3 ALA H 1 5 ASP H 3.874 . 5.000 4.988 4.694 5.007 0.007 12 0 "[ . 1 . 2]" 1
15 1 3 ALA HA 1 4 ASP H 3.701 . 5.000 2.397 2.155 2.915 . 0 0 "[ . 1 . 2]" 1
16 1 3 ALA HA 1 5 ASP H 3.027 . 3.400 3.310 3.284 3.404 0.004 1 0 "[ . 1 . 2]" 1
17 1 3 ALA MB 1 4 ASP H 4.562 . 6.000 3.652 3.404 3.693 . 0 0 "[ . 1 . 2]" 1
18 1 3 ALA MB 1 5 ASP H 3.770 . 6.000 3.620 2.949 3.983 . 0 0 "[ . 1 . 2]" 1
19 1 3 ALA MB 1 12 PHE HD2 4.303 . 6.000 6.004 6.000 6.008 0.008 2 0 "[ . 1 . 2]" 1
20 1 4 ASP H 1 4 ASP HA 2.850 . 3.400 2.803 2.785 2.925 . 0 0 "[ . 1 . 2]" 1
21 1 5 ASP H 1 5 ASP QB 3.245 . 4.000 2.270 2.245 2.426 . 0 0 "[ . 1 . 2]" 1
22 1 6 ASP H 1 6 ASP HA 2.783 . 2.800 2.715 2.280 2.803 0.003 17 0 "[ . 1 . 2]" 1
23 1 6 ASP H 1 6 ASP HB2 3.449 . 5.000 2.562 2.472 3.023 . 0 0 "[ . 1 . 2]" 1
24 1 6 ASP H 1 6 ASP HB3 2.976 . 3.400 3.533 3.436 3.551 0.151 19 0 "[ . 1 . 2]" 1
25 1 7 MET H 1 7 MET HA 2.996 . 3.400 2.859 2.797 2.921 . 0 0 "[ . 1 . 2]" 1
26 1 7 MET H 1 7 MET HB2 3.554 . 5.000 3.984 3.890 4.068 . 0 0 "[ . 1 . 2]" 1
27 1 7 MET H 1 7 MET HB3 3.566 . 5.000 3.466 3.329 3.579 . 0 0 "[ . 1 . 2]" 1
28 1 7 MET H 1 7 MET HG2 4.192 . 5.000 2.703 2.456 2.923 . 0 0 "[ . 1 . 2]" 1
29 1 7 MET H 1 7 MET HG3 4.209 . 5.000 3.334 3.158 3.510 . 0 0 "[ . 1 . 2]" 1
30 1 7 MET HB2 1 9 PHE HD2 4.345 . 5.000 4.979 4.921 5.010 0.010 1 0 "[ . 1 . 2]" 1
31 1 7 MET HB2 1 12 PHE HD2 4.779 . 5.000 4.905 4.648 5.023 0.023 2 0 "[ . 1 . 2]" 1
32 1 8 GLY H 1 9 PHE H 3.474 . 5.000 2.985 2.557 3.212 . 0 0 "[ . 1 . 2]" 1
33 1 8 GLY HA2 1 9 PHE H . . 3.400 2.364 2.241 2.469 . 0 0 "[ . 1 . 2]" 1
34 1 8 GLY HA3 1 9 PHE H 3.412 . 5.000 3.528 3.468 3.563 . 0 0 "[ . 1 . 2]" 1
35 1 9 PHE H 1 9 PHE HB2 3.499 . 5.000 3.823 3.707 3.958 . 0 0 "[ . 1 . 2]" 1
36 1 9 PHE H 1 9 PHE HB3 3.170 . 3.400 3.495 3.465 3.522 0.122 11 0 "[ . 1 . 2]" 1
37 1 9 PHE H 1 9 PHE HD2 4.135 . 5.000 4.085 3.883 4.245 . 0 0 "[ . 1 . 2]" 1
38 1 9 PHE H 1 10 GLY H 3.509 . 5.000 4.252 4.125 4.331 . 0 0 "[ . 1 . 2]" 1
39 1 9 PHE H 1 10 GLY HA2 3.798 . 5.000 5.096 5.060 5.110 0.110 11 0 "[ . 1 . 2]" 1
40 1 9 PHE H 1 11 LEU H 4.201 . 5.000 3.865 2.999 4.445 . 0 0 "[ . 1 . 2]" 1
41 1 9 PHE HB2 1 9 PHE HD2 3.499 . 5.000 3.397 3.321 3.487 . 0 0 "[ . 1 . 2]" 1
42 1 9 PHE HB2 1 10 GLY H 4.006 . 5.000 1.804 1.782 1.822 0.018 9 0 "[ . 1 . 2]" 1
43 1 9 PHE HB2 1 13 ASP HB3 4.039 . 5.000 5.057 5.014 5.091 0.091 12 0 "[ . 1 . 2]" 1
44 1 9 PHE HB3 1 9 PHE HD2 3.499 . 5.000 2.258 2.244 2.275 . 0 0 "[ . 1 . 2]" 1
45 1 9 PHE HB3 1 10 GLY H 4.061 . 5.000 3.282 3.175 3.410 . 0 0 "[ . 1 . 2]" 1
46 1 9 PHE HD2 1 10 GLY H 4.174 . 5.000 5.003 4.862 5.090 0.090 13 0 "[ . 1 . 2]" 1
47 1 10 GLY H 1 10 GLY HA2 2.857 . 3.400 2.807 2.784 2.828 . 0 0 "[ . 1 . 2]" 1
48 1 10 GLY H 1 11 LEU H 3.538 . 5.000 2.976 2.670 4.088 . 0 0 "[ . 1 . 2]" 1
49 1 10 GLY HA2 1 11 LEU H 2.987 . 3.400 3.231 2.284 3.473 0.073 11 0 "[ . 1 . 2]" 1
50 1 10 GLY HA2 1 12 PHE H 4.244 . 5.000 3.929 3.606 4.716 . 0 0 "[ . 1 . 2]" 1
51 1 11 LEU H 1 11 LEU HB2 2.984 . 3.400 2.609 2.416 3.455 0.055 3 0 "[ . 1 . 2]" 1
52 1 11 LEU H 1 11 LEU HB3 3.735 . 5.000 2.717 2.536 3.608 . 0 0 "[ . 1 . 2]" 1
53 1 11 LEU H 1 11 LEU QD 4.339 . 5.000 3.701 2.914 3.907 . 0 0 "[ . 1 . 2]" 1
54 1 11 LEU H 1 12 PHE H 3.432 . 5.000 2.626 2.360 2.772 . 0 0 "[ . 1 . 2]" 1
55 1 11 LEU HA 1 11 LEU QD 3.811 . 6.000 2.869 1.963 2.937 . 0 0 "[ . 1 . 2]" 1
56 1 11 LEU HA 1 12 PHE H 2.990 . 3.400 3.493 3.462 3.529 0.129 1 0 "[ . 1 . 2]" 1
57 1 11 LEU HB2 1 12 PHE H 3.970 . 5.000 3.795 2.913 3.943 . 0 0 "[ . 1 . 2]" 1
58 1 11 LEU HB3 1 12 PHE H 3.810 . 5.000 2.691 1.994 3.917 . 0 0 "[ . 1 . 2]" 1
59 1 11 LEU QD 1 12 PHE H 4.612 . 5.000 3.093 2.432 4.174 . 0 0 "[ . 1 . 2]" 1
60 1 12 PHE H 1 12 PHE HB2 3.953 . 5.000 3.884 3.785 3.920 . 0 0 "[ . 1 . 2]" 1
61 1 12 PHE H 1 12 PHE HB3 3.404 . 5.000 3.346 3.108 3.405 . 0 0 "[ . 1 . 2]" 1
62 1 12 PHE H 1 12 PHE HD1 3.838 . 5.000 3.600 3.528 3.751 . 0 0 "[ . 1 . 2]" 1
63 1 12 PHE H 1 13 ASP H 3.585 . 5.000 1.967 1.912 1.993 . 0 0 "[ . 1 . 2]" 1
64 1 12 PHE HA 1 12 PHE HD2 4.659 . 5.000 4.440 4.431 4.447 . 0 0 "[ . 1 . 2]" 1
65 1 12 PHE HA 1 13 ASP H 3.205 . 3.400 3.101 3.048 3.271 . 0 0 "[ . 1 . 2]" 1
66 1 12 PHE HB2 1 13 ASP H 4.353 . 5.000 4.415 4.322 4.431 . 0 0 "[ . 1 . 2]" 1
67 1 12 PHE HB3 1 13 ASP H 4.450 . 5.000 4.544 4.387 4.581 . 0 0 "[ . 1 . 2]" 1
68 1 13 ASP H 1 13 ASP HB2 4.045 . 5.000 3.592 3.581 3.597 . 0 0 "[ . 1 . 2]" 1
69 1 13 ASP H 1 13 ASP HB3 4.067 . 5.000 2.485 2.470 2.523 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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