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 |
|
|
609625 |
2n9m   |
25911 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n9m
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 83
_Distance_constraint_stats_list.Viol_count 89
_Distance_constraint_stats_list.Viol_total 30.316
_Distance_constraint_stats_list.Viol_max 0.069
_Distance_constraint_stats_list.Viol_rms 0.0064
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0170
_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 VAL 0.000 0.000 9 0 "[ . 1 . 2]"
1 2 ALA 0.020 0.010 20 0 "[ . 1 . 2]"
1 3 ARG 0.375 0.058 16 0 "[ . 1 . 2]"
1 4 GLY 0.245 0.058 16 0 "[ . 1 . 2]"
1 5 TRP 0.090 0.056 19 0 "[ . 1 . 2]"
1 6 LYS 0.142 0.056 19 0 "[ . 1 . 2]"
1 7 ARG 0.351 0.055 14 0 "[ . 1 . 2]"
1 8 LYS 0.796 0.069 10 0 "[ . 1 . 2]"
1 9 CYS 0.445 0.069 10 0 "[ . 1 . 2]"
1 10 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LEU 0.169 0.052 16 0 "[ . 1 . 2]"
1 12 PHE 0.181 0.052 16 0 "[ . 1 . 2]"
1 13 GLY 0.015 0.008 15 0 "[ . 1 . 2]"
1 14 LYS 0.009 0.004 3 0 "[ . 1 . 2]"
1 15 GLY 0.008 0.004 3 0 "[ . 1 . 2]"
1 16 GLY 0.000 0.000 . 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 VAL HA 1 2 ALA H . . 3.500 3.179 2.222 3.500 0.000 9 0 "[ . 1 . 2]" 1
2 1 1 VAL QG 1 2 ALA H . . 4.000 2.998 1.970 3.438 . 0 0 "[ . 1 . 2]" 1
3 1 2 ALA H 1 2 ALA MB . . 3.500 2.332 2.038 2.493 . 0 0 "[ . 1 . 2]" 1
4 1 2 ALA H 1 3 ARG H . . 3.500 2.982 2.333 3.507 0.007 20 0 "[ . 1 . 2]" 1
5 1 2 ALA HA 1 3 ARG H . . 3.500 2.848 2.417 3.470 . 0 0 "[ . 1 . 2]" 1
6 1 2 ALA HA 1 5 TRP H . . 4.500 4.186 3.669 4.501 0.001 15 0 "[ . 1 . 2]" 1
7 1 2 ALA MB 1 3 ARG H . . 3.800 3.536 2.860 3.720 . 0 0 "[ . 1 . 2]" 1
8 1 2 ALA MB 1 5 TRP HD1 . . 4.300 3.948 2.569 4.310 0.010 20 0 "[ . 1 . 2]" 1
9 1 3 ARG H 1 3 ARG QB . . 3.500 2.437 2.100 2.972 . 0 0 "[ . 1 . 2]" 1
10 1 3 ARG H 1 3 ARG QD . . 4.000 3.184 2.307 4.025 0.025 13 0 "[ . 1 . 2]" 1
11 1 3 ARG H 1 3 ARG QG . . 4.000 2.710 1.936 4.047 0.047 13 0 "[ . 1 . 2]" 1
12 1 3 ARG H 1 4 GLY H . . 3.500 2.595 1.900 3.126 . 0 0 "[ . 1 . 2]" 1
13 1 3 ARG HA 1 4 GLY H . . 3.500 3.472 3.196 3.558 0.058 16 0 "[ . 1 . 2]" 1
14 1 3 ARG QB 1 4 GLY H . . 3.500 2.984 1.987 3.505 0.005 18 0 "[ . 1 . 2]" 1
15 1 3 ARG QD 1 4 GLY H . . 4.500 4.249 3.318 4.515 0.015 13 0 "[ . 1 . 2]" 1
16 1 3 ARG QG 1 4 GLY H . . 4.500 3.580 2.083 4.500 0.000 17 0 "[ . 1 . 2]" 1
17 1 4 GLY H 1 5 TRP H . . 3.500 2.913 2.487 3.347 . 0 0 "[ . 1 . 2]" 1
18 1 4 GLY QA 1 5 TRP H . . 3.500 2.736 2.562 2.871 . 0 0 "[ . 1 . 2]" 1
19 1 5 TRP H 1 5 TRP HB2 . . 3.800 2.498 2.094 3.520 . 0 0 "[ . 1 . 2]" 1
20 1 5 TRP H 1 5 TRP HB3 . . 3.800 3.153 2.223 3.776 . 0 0 "[ . 1 . 2]" 1
21 1 5 TRP H 1 6 LYS H . . 3.500 2.385 1.900 2.764 . 0 0 "[ . 1 . 2]" 1
22 1 5 TRP HA 1 6 LYS H . . 3.500 3.405 2.902 3.556 0.056 19 0 "[ . 1 . 2]" 1
23 1 5 TRP QB 1 6 LYS H . . 3.800 3.012 2.122 3.800 . 0 0 "[ . 1 . 2]" 1
24 1 5 TRP HD1 1 12 PHE QB . . 4.000 3.869 3.265 4.003 0.003 18 0 "[ . 1 . 2]" 1
25 1 6 LYS H 1 6 LYS QB . . 3.800 2.661 2.215 3.055 . 0 0 "[ . 1 . 2]" 1
26 1 6 LYS H 1 6 LYS QD . . 3.800 3.196 2.215 3.815 0.015 7 0 "[ . 1 . 2]" 1
27 1 6 LYS H 1 6 LYS QG . . 4.000 2.238 1.932 4.044 0.044 7 0 "[ . 1 . 2]" 1
28 1 6 LYS H 1 7 ARG H . . 3.500 2.317 1.893 2.732 . 0 0 "[ . 1 . 2]" 1
29 1 6 LYS H 1 13 GLY QA . . 4.500 4.412 4.052 4.508 0.008 15 0 "[ . 1 . 2]" 1
30 1 6 LYS HA 1 7 ARG H . . 3.500 3.450 3.343 3.493 . 0 0 "[ . 1 . 2]" 1
31 1 6 LYS QB 1 7 ARG H . . 3.800 3.502 2.855 3.765 . 0 0 "[ . 1 . 2]" 1
32 1 6 LYS QD 1 7 ARG H . . 4.200 3.413 2.154 4.169 . 0 0 "[ . 1 . 2]" 1
33 1 6 LYS QG 1 7 ARG H . . 4.200 2.599 2.066 4.202 0.002 15 0 "[ . 1 . 2]" 1
34 1 7 ARG H 1 7 ARG QB . . 3.500 2.270 2.044 2.581 . 0 0 "[ . 1 . 2]" 1
35 1 7 ARG H 1 7 ARG QD . . 4.000 3.490 2.964 3.982 . 0 0 "[ . 1 . 2]" 1
36 1 7 ARG H 1 7 ARG QG . . 4.000 2.925 1.953 3.958 . 0 0 "[ . 1 . 2]" 1
37 1 7 ARG H 1 8 LYS H . . 3.500 2.677 1.956 3.212 . 0 0 "[ . 1 . 2]" 1
38 1 7 ARG HA 1 8 LYS H . . 3.500 3.507 3.443 3.555 0.055 14 0 "[ . 1 . 2]" 1
39 1 7 ARG QB 1 8 LYS H . . 4.500 2.606 2.024 2.958 . 0 0 "[ . 1 . 2]" 1
40 1 7 ARG QD 1 8 LYS H . . 4.800 4.661 4.078 4.802 0.002 18 0 "[ . 1 . 2]" 1
41 1 7 ARG QG 1 8 LYS H . . 4.500 4.256 3.899 4.502 0.002 18 0 "[ . 1 . 2]" 1
42 1 8 LYS H 1 8 LYS QB . . 3.800 2.516 2.153 3.045 . 0 0 "[ . 1 . 2]" 1
43 1 8 LYS H 1 8 LYS QD . . 3.800 2.929 2.168 3.801 0.001 15 0 "[ . 1 . 2]" 1
44 1 8 LYS H 1 8 LYS QG . . 3.800 2.817 1.947 3.707 . 0 0 "[ . 1 . 2]" 1
45 1 8 LYS H 1 9 CYS H . . 3.500 2.317 1.921 2.912 . 0 0 "[ . 1 . 2]" 1
46 1 8 LYS HA 1 9 CYS H . . 3.500 3.486 3.027 3.569 0.069 10 0 "[ . 1 . 2]" 1
47 1 8 LYS QB 1 9 CYS H . . 4.000 2.663 1.944 3.986 . 0 0 "[ . 1 . 2]" 1
48 1 8 LYS QD 1 9 CYS H . . 4.500 4.125 3.514 4.513 0.013 14 0 "[ . 1 . 2]" 1
49 1 8 LYS QG 1 9 CYS H . . 4.500 4.017 2.170 4.395 . 0 0 "[ . 1 . 2]" 1
50 1 9 CYS H 1 9 CYS HB2 . . 3.800 2.816 2.391 3.715 . 0 0 "[ . 1 . 2]" 1
51 1 9 CYS H 1 9 CYS HB3 . . 3.800 3.466 2.729 3.793 . 0 0 "[ . 1 . 2]" 1
52 1 10 PRO HB2 1 11 LEU H . . 5.300 3.632 3.467 3.792 . 0 0 "[ . 1 . 2]" 1
53 1 10 PRO HB3 1 11 LEU H . . 5.300 4.315 4.218 4.407 . 0 0 "[ . 1 . 2]" 1
54 1 10 PRO QG 1 11 LEU H . . 4.000 2.745 2.516 2.983 . 0 0 "[ . 1 . 2]" 1
55 1 11 LEU H 1 11 LEU QB . . 3.500 2.272 2.093 2.537 . 0 0 "[ . 1 . 2]" 1
56 1 11 LEU H 1 11 LEU QD . . 3.800 3.331 2.767 3.780 . 0 0 "[ . 1 . 2]" 1
57 1 11 LEU H 1 12 PHE H . . 3.500 2.580 2.164 2.860 . 0 0 "[ . 1 . 2]" 1
58 1 11 LEU HA 1 12 PHE H . . 3.500 3.491 3.458 3.552 0.052 16 0 "[ . 1 . 2]" 1
59 1 11 LEU QB 1 12 PHE H . . 4.500 2.794 2.426 3.487 . 0 0 "[ . 1 . 2]" 1
60 1 11 LEU QD 1 12 PHE H . . 4.900 3.926 2.726 4.268 . 0 0 "[ . 1 . 2]" 1
61 1 12 PHE H 1 12 PHE HB2 . . 3.800 2.581 2.272 2.996 . 0 0 "[ . 1 . 2]" 1
62 1 12 PHE H 1 12 PHE HB3 . . 3.800 3.221 2.567 3.785 . 0 0 "[ . 1 . 2]" 1
63 1 12 PHE H 1 13 GLY H . . 3.500 2.531 1.898 3.171 . 0 0 "[ . 1 . 2]" 1
64 1 12 PHE HA 1 12 PHE QD . . 4.000 2.458 2.033 3.063 . 0 0 "[ . 1 . 2]" 1
65 1 12 PHE HA 1 13 GLY H . . 3.500 3.029 2.627 3.493 . 0 0 "[ . 1 . 2]" 1
66 1 12 PHE HB2 1 12 PHE QE . . 5.000 4.400 4.369 4.487 . 0 0 "[ . 1 . 2]" 1
67 1 12 PHE HB2 1 13 GLY H . . 5.000 4.202 3.568 4.591 . 0 0 "[ . 1 . 2]" 1
68 1 12 PHE HB3 1 12 PHE QE . . 5.000 4.441 4.370 4.491 . 0 0 "[ . 1 . 2]" 1
69 1 12 PHE HB3 1 13 GLY H . . 5.000 3.988 2.850 4.500 . 0 0 "[ . 1 . 2]" 1
70 1 12 PHE QD 1 14 LYS QG . . 4.500 4.231 3.256 4.500 . 0 0 "[ . 1 . 2]" 1
71 1 13 GLY H 1 14 LYS H . . 3.500 2.713 2.425 2.927 . 0 0 "[ . 1 . 2]" 1
72 1 13 GLY HA2 1 14 LYS H . . 3.500 3.102 2.936 3.467 . 0 0 "[ . 1 . 2]" 1
73 1 13 GLY HA3 1 14 LYS H . . 3.500 3.369 3.010 3.500 0.000 3 0 "[ . 1 . 2]" 1
74 1 14 LYS H 1 14 LYS QB . . 3.800 2.649 2.402 3.035 . 0 0 "[ . 1 . 2]" 1
75 1 14 LYS H 1 14 LYS QD . . 4.000 3.759 3.234 3.997 . 0 0 "[ . 1 . 2]" 1
76 1 14 LYS H 1 14 LYS QG . . 4.000 2.061 1.913 2.266 . 0 0 "[ . 1 . 2]" 1
77 1 14 LYS H 1 15 GLY H . . 3.500 2.473 2.039 2.757 . 0 0 "[ . 1 . 2]" 1
78 1 14 LYS HA 1 15 GLY H . . 3.500 3.436 2.985 3.500 0.000 14 0 "[ . 1 . 2]" 1
79 1 14 LYS QB 1 15 GLY H . . 4.000 3.441 2.792 4.004 0.004 3 0 "[ . 1 . 2]" 1
80 1 14 LYS QD 1 15 GLY H . . 4.800 3.862 2.801 4.801 0.001 3 0 "[ . 1 . 2]" 1
81 1 14 LYS QG 1 15 GLY H . . 4.500 2.685 2.054 4.211 . 0 0 "[ . 1 . 2]" 1
82 1 15 GLY H 1 16 GLY H . . 3.500 2.949 2.360 3.482 . 0 0 "[ . 1 . 2]" 1
83 1 15 GLY QA 1 16 GLY H . . 3.500 2.534 2.172 2.868 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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