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 |
|
|
485993 |
2knh   |
16467 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2knh
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 77
_Distance_constraint_stats_list.Viol_count 56
_Distance_constraint_stats_list.Viol_total 25.876
_Distance_constraint_stats_list.Viol_max 0.125
_Distance_constraint_stats_list.Viol_rms 0.0062
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0231
_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
2 1 ILE 0.199 0.058 14 0 "[ . 1 . 2]"
2 2 GLY 0.377 0.077 16 0 "[ . 1 . 2]"
2 3 THR 0.178 0.077 16 0 "[ . 1 . 2]"
2 4 ASP 0.002 0.002 1 0 "[ . 1 . 2]"
2 5 LYS 0.003 0.002 1 0 "[ . 1 . 2]"
2 6 GLU 0.165 0.063 1 0 "[ . 1 . 2]"
2 7 LEU 0.328 0.125 17 0 "[ . 1 . 2]"
2 8 SER 0.000 0.000 . 0 "[ . 1 . 2]"
2 9 ASP 0.001 0.001 16 0 "[ . 1 . 2]"
2 10 LEU 0.455 0.125 17 0 "[ . 1 . 2]"
2 11 LEU 0.219 0.067 7 0 "[ . 1 . 2]"
2 12 ASP 0.057 0.057 6 0 "[ . 1 . 2]"
2 13 PHE 0.009 0.007 8 0 "[ . 1 . 2]"
2 14 SER 0.076 0.048 7 0 "[ . 1 . 2]"
2 15 ALA 0.133 0.057 6 0 "[ . 1 . 2]"
2 16 MET 0.057 0.023 18 0 "[ . 1 . 2]"
2 17 PHE 0.058 0.023 18 0 "[ . 1 . 2]"
2 18 SER 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 2 1 ILE HA 2 1 ILE MD 1.800 . 4.200 3.048 2.138 3.895 . 0 0 "[ . 1 . 2]" 1
2 2 1 ILE HA 2 1 ILE MG 1.800 . 4.200 3.142 2.122 3.217 . 0 0 "[ . 1 . 2]" 1
3 2 1 ILE HA 2 2 GLY H 1.800 . 3.300 2.517 2.107 3.358 0.058 14 0 "[ . 1 . 2]" 1
4 2 1 ILE HB 2 1 ILE MD 1.800 . 3.300 2.465 2.004 3.226 . 0 0 "[ . 1 . 2]" 1
5 2 1 ILE HB 2 2 GLY H 1.800 . 4.200 4.024 3.713 4.229 0.029 13 0 "[ . 1 . 2]" 1
6 2 1 ILE MD 2 1 ILE QG 1.800 . 3.300 1.863 1.843 1.886 . 0 0 "[ . 1 . 2]" 1
7 2 1 ILE QG 2 1 ILE MG 1.800 . 4.200 2.180 1.988 2.448 . 0 0 "[ . 1 . 2]" 1
8 2 1 ILE MG 2 2 GLY H 1.800 . 4.200 3.311 2.568 3.863 . 0 0 "[ . 1 . 2]" 1
9 2 2 GLY H 2 3 THR H 1.800 . 4.200 3.731 1.970 4.277 0.077 16 0 "[ . 1 . 2]" 1
10 2 2 GLY QA 2 3 THR H 1.800 . 4.200 2.262 2.117 2.675 . 0 0 "[ . 1 . 2]" 1
11 2 3 THR H 2 3 THR HB 1.800 . 4.200 3.435 2.670 4.023 . 0 0 "[ . 1 . 2]" 1
12 2 3 THR H 2 3 THR MG 1.800 . 4.200 3.103 2.040 4.063 . 0 0 "[ . 1 . 2]" 1
13 2 3 THR HA 2 3 THR MG 1.800 . 3.300 2.617 2.127 3.248 . 0 0 "[ . 1 . 2]" 1
14 2 4 ASP HA 2 5 LYS H 1.800 . 4.200 3.089 2.142 3.589 . 0 0 "[ . 1 . 2]" 1
15 2 4 ASP HA 2 5 LYS QG 1.800 . 5.500 5.011 3.834 5.502 0.002 1 0 "[ . 1 . 2]" 1
16 2 4 ASP HA 2 7 LEU QB 1.800 . 5.500 4.366 3.270 5.394 . 0 0 "[ . 1 . 2]" 1
17 2 5 LYS HA 2 5 LYS QD 1.800 . 4.200 3.806 2.353 4.200 . 0 0 "[ . 1 . 2]" 1
18 2 5 LYS HA 2 5 LYS QG 1.800 . 4.200 2.629 2.134 3.391 . 0 0 "[ . 1 . 2]" 1
19 2 5 LYS HA 2 9 ASP H 1.800 . 4.200 3.761 3.069 4.201 0.001 16 0 "[ . 1 . 2]" 1
20 2 5 LYS QB 2 6 GLU H 1.800 . 4.200 3.026 2.209 3.855 . 0 0 "[ . 1 . 2]" 1
21 2 5 LYS QD 2 5 LYS QE 1.800 . 3.300 2.051 2.004 2.092 . 0 0 "[ . 1 . 2]" 1
22 2 5 LYS QD 2 5 LYS QG 1.800 . 2.800 2.059 2.015 2.093 . 0 0 "[ . 1 . 2]" 1
23 2 6 GLU H 2 6 GLU QG 1.800 . 4.200 3.718 2.460 4.023 . 0 0 "[ . 1 . 2]" 1
24 2 6 GLU H 2 7 LEU H 1.800 . 4.200 2.755 2.428 2.976 . 0 0 "[ . 1 . 2]" 1
25 2 6 GLU HA 2 6 GLU QG 1.800 . 3.300 2.448 1.981 3.363 0.063 1 0 "[ . 1 . 2]" 1
26 2 6 GLU HA 2 7 LEU H 1.800 . 4.200 3.519 3.450 3.574 . 0 0 "[ . 1 . 2]" 1
27 2 6 GLU QG 2 7 LEU MD2 1.800 . 4.200 3.630 2.351 4.210 0.010 17 0 "[ . 1 . 2]" 1
28 2 7 LEU H 2 7 LEU QB 1.800 . 4.200 2.281 2.030 2.795 . 0 0 "[ . 1 . 2]" 1
29 2 7 LEU H 2 7 LEU MD1 1.800 . 4.200 4.001 2.934 4.225 0.025 13 0 "[ . 1 . 2]" 1
30 2 7 LEU H 2 7 LEU MD2 1.800 . 5.500 3.042 2.456 3.946 . 0 0 "[ . 1 . 2]" 1
31 2 7 LEU H 2 8 SER H 1.800 . 3.300 2.328 2.144 2.620 . 0 0 "[ . 1 . 2]" 1
32 2 7 LEU HA 2 7 LEU MD1 1.800 . 5.500 2.533 1.913 3.862 . 0 0 "[ . 1 . 2]" 1
33 2 7 LEU HA 2 7 LEU MD2 1.800 . 4.200 2.235 2.014 3.744 . 0 0 "[ . 1 . 2]" 1
34 2 7 LEU HA 2 10 LEU H 1.800 . 4.200 4.047 3.906 4.233 0.033 17 0 "[ . 1 . 2]" 1
35 2 7 LEU QB 2 7 LEU MD1 1.800 . 4.200 2.246 2.045 2.479 . 0 0 "[ . 1 . 2]" 1
36 2 7 LEU QB 2 8 SER H 1.800 . 4.200 2.875 2.749 3.075 . 0 0 "[ . 1 . 2]" 1
37 2 7 LEU MD2 2 8 SER H 1.800 . 5.500 4.504 4.187 4.824 . 0 0 "[ . 1 . 2]" 1
38 2 7 LEU MD2 2 10 LEU MD1 1.800 . 4.200 3.934 3.404 4.325 0.125 17 0 "[ . 1 . 2]" 1
39 2 8 SER H 2 8 SER QB 1.800 . 3.300 2.258 2.081 2.742 . 0 0 "[ . 1 . 2]" 1
40 2 8 SER H 2 9 ASP H 1.800 . 4.200 2.501 2.409 2.685 . 0 0 "[ . 1 . 2]" 1
41 2 8 SER HA 2 11 LEU H 1.800 . 4.200 3.184 2.873 3.585 . 0 0 "[ . 1 . 2]" 1
42 2 9 ASP H 2 10 LEU H 1.800 . 3.300 2.755 2.688 2.918 . 0 0 "[ . 1 . 2]" 1
43 2 10 LEU H 2 10 LEU QB 1.800 . 4.200 2.787 2.655 2.900 . 0 0 "[ . 1 . 2]" 1
44 2 10 LEU H 2 10 LEU MD1 1.800 . 5.500 3.592 2.658 4.064 . 0 0 "[ . 1 . 2]" 1
45 2 10 LEU H 2 10 LEU MD2 1.800 . 4.200 3.897 3.438 4.212 0.012 4 0 "[ . 1 . 2]" 1
46 2 10 LEU H 2 10 LEU HG 1.800 . 4.200 2.702 2.150 3.112 . 0 0 "[ . 1 . 2]" 1
47 2 10 LEU H 2 11 LEU H 1.800 . 3.300 1.947 1.810 2.130 . 0 0 "[ . 1 . 2]" 1
48 2 10 LEU H 2 11 LEU QB 1.800 . 4.200 3.923 3.702 4.267 0.067 7 0 "[ . 1 . 2]" 1
49 2 10 LEU HA 2 10 LEU MD2 1.800 . 4.200 2.556 2.203 3.087 . 0 0 "[ . 1 . 2]" 1
50 2 10 LEU HA 2 11 LEU H 1.800 . 4.200 3.503 3.349 3.572 . 0 0 "[ . 1 . 2]" 1
51 2 10 LEU QB 2 10 LEU MD1 1.800 . 4.200 2.071 1.961 2.105 . 0 0 "[ . 1 . 2]" 1
52 2 10 LEU QB 2 10 LEU MD2 1.800 . 5.500 2.085 1.883 2.225 . 0 0 "[ . 1 . 2]" 1
53 2 10 LEU QB 2 11 LEU H 1.800 . 4.200 2.785 2.323 3.391 . 0 0 "[ . 1 . 2]" 1
54 2 10 LEU MD1 2 10 LEU MD2 1.800 . 4.200 2.045 1.985 2.093 . 0 0 "[ . 1 . 2]" 1
55 2 10 LEU MD1 2 11 LEU H 1.800 . 5.500 4.178 3.769 4.544 . 0 0 "[ . 1 . 2]" 1
56 2 10 LEU HG 2 11 LEU H 1.800 . 4.200 4.099 3.755 4.239 0.039 7 0 "[ . 1 . 2]" 1
57 2 11 LEU H 2 11 LEU QB 1.800 . 4.200 2.317 2.110 2.729 . 0 0 "[ . 1 . 2]" 1
58 2 11 LEU HA 2 11 LEU MD2 1.800 . 4.200 2.280 1.789 2.726 0.011 8 0 "[ . 1 . 2]" 1
59 2 11 LEU QB 2 11 LEU MD1 1.800 . 4.200 2.062 1.924 2.114 . 0 0 "[ . 1 . 2]" 1
60 2 11 LEU QB 2 11 LEU MD2 1.800 . 4.200 2.202 2.036 2.442 . 0 0 "[ . 1 . 2]" 1
61 2 12 ASP QB 2 15 ALA H 1.800 . 5.500 3.518 2.140 5.557 0.057 6 0 "[ . 1 . 2]" 1
62 2 13 PHE H 2 13 PHE QR 1.800 . 4.200 3.568 1.923 4.207 0.007 8 0 "[ . 1 . 2]" 1
63 2 13 PHE QB 2 14 SER H 1.800 . 4.200 3.077 2.488 3.887 . 0 0 "[ . 1 . 2]" 1
64 2 14 SER H 2 14 SER QB 1.800 . 3.300 2.480 2.058 2.796 . 0 0 "[ . 1 . 2]" 1
65 2 14 SER H 2 15 ALA H 1.800 . 3.300 2.481 2.320 2.688 . 0 0 "[ . 1 . 2]" 1
66 2 14 SER H 2 15 ALA MB 1.800 . 4.200 4.095 3.937 4.248 0.048 7 0 "[ . 1 . 2]" 1
67 2 14 SER QB 2 15 ALA H 1.800 . 4.200 3.187 2.568 3.725 . 0 0 "[ . 1 . 2]" 1
68 2 15 ALA H 2 15 ALA MB 1.800 . 3.300 2.111 2.013 2.260 . 0 0 "[ . 1 . 2]" 1
69 2 15 ALA HA 2 16 MET H 1.800 . 4.200 3.404 3.160 3.567 . 0 0 "[ . 1 . 2]" 1
70 2 15 ALA MB 2 16 MET H 1.800 . 4.200 3.036 2.467 3.488 . 0 0 "[ . 1 . 2]" 1
71 2 16 MET H 2 16 MET QG 1.800 . 4.200 3.592 2.085 4.160 . 0 0 "[ . 1 . 2]" 1
72 2 16 MET H 2 17 PHE H 1.800 . 4.200 3.339 2.026 4.223 0.023 18 0 "[ . 1 . 2]" 1
73 2 16 MET HA 2 17 PHE H 1.800 . 4.200 3.073 2.134 3.576 . 0 0 "[ . 1 . 2]" 1
74 2 16 MET QB 2 17 PHE H 1.800 . 5.500 2.778 1.826 3.932 . 0 0 "[ . 1 . 2]" 1
75 2 17 PHE H 2 17 PHE QR 1.800 . 4.200 3.480 2.065 4.201 0.001 10 0 "[ . 1 . 2]" 1
76 2 17 PHE HA 2 18 SER H 1.800 . 3.300 2.514 2.135 2.967 . 0 0 "[ . 1 . 2]" 1
77 2 18 SER H 2 18 SER QB 1.800 . 3.300 2.790 2.311 3.166 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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