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 |
|
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385020 |
1kuw   |
5302 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kuw
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 72
_Distance_constraint_stats_list.Viol_count 423
_Distance_constraint_stats_list.Viol_total 1304.261
_Distance_constraint_stats_list.Viol_max 0.236
_Distance_constraint_stats_list.Viol_rms 0.0344
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0119
_Distance_constraint_stats_list.Viol_average_violations_only 0.0791
_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 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . ]"
1 2 ASN 4.522 0.121 14 0 "[ . 1 . 2 . 3 . ]"
1 3 ASN 2.537 0.123 36 0 "[ . 1 . 2 . 3 . ]"
1 4 PHE 2.597 0.154 18 0 "[ . 1 . 2 . 3 . ]"
1 5 GLY 2.411 0.154 18 0 "[ . 1 . 2 . 3 . ]"
1 6 ALA 7.839 0.138 32 0 "[ . 1 . 2 . 3 . ]"
1 7 ILE 15.760 0.236 1 0 "[ . 1 . 2 . 3 . ]"
1 8 LEU 3.548 0.144 36 0 "[ . 1 . 2 . 3 . ]"
1 9 SER 1.215 0.144 36 0 "[ . 1 . 2 . 3 . ]"
1 10 SER 3.807 0.101 12 0 "[ . 1 . 2 . 3 . ]"
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 SER HA 1 2 ASN H 4.000 . 5.000 2.862 2.220 3.589 . 0 0 "[ . 1 . 2 . 3 . ]" 1
2 1 1 SER QB 1 2 ASN H 4.000 . 5.000 2.977 1.913 4.057 . 0 0 "[ . 1 . 2 . 3 . ]" 1
3 1 2 ASN H 1 2 ASN HA 2.500 . 2.800 2.916 2.912 2.921 0.121 14 0 "[ . 1 . 2 . 3 . ]" 1
4 1 2 ASN HA 1 2 ASN QB 2.500 . 2.800 2.398 2.190 2.541 . 0 0 "[ . 1 . 2 . 3 . ]" 1
5 1 2 ASN QB 1 3 ASN H 3.000 . 3.300 1.994 1.799 2.415 0.001 14 0 "[ . 1 . 2 . 3 . ]" 1
6 1 2 ASN QB 1 4 PHE H 4.000 . 5.000 3.494 2.832 4.344 . 0 0 "[ . 1 . 2 . 3 . ]" 1
7 1 2 ASN QB 1 4 PHE QD 4.000 . 5.000 2.515 1.916 3.312 . 0 0 "[ . 1 . 2 . 3 . ]" 1
8 1 2 ASN QB 1 4 PHE QE 4.000 . 5.000 2.530 1.877 2.945 . 0 0 "[ . 1 . 2 . 3 . ]" 1
9 1 3 ASN H 1 3 ASN HA 2.500 . 2.800 2.843 2.811 2.923 0.123 36 0 "[ . 1 . 2 . 3 . ]" 1
10 1 3 ASN H 1 3 ASN QD 4.000 . 5.000 4.205 3.825 4.354 . 0 0 "[ . 1 . 2 . 3 . ]" 1
11 1 3 ASN H 1 4 PHE H 3.000 . 3.300 2.339 1.724 3.142 0.076 27 0 "[ . 1 . 2 . 3 . ]" 1
12 1 3 ASN H 1 4 PHE QD 4.000 . 7.000 2.451 2.012 3.362 . 0 0 "[ . 1 . 2 . 3 . ]" 1
13 1 3 ASN H 1 6 ALA H 4.000 . 5.000 4.954 4.154 5.072 0.072 31 0 "[ . 1 . 2 . 3 . ]" 1
14 1 3 ASN HA 1 3 ASN QB 2.500 . 2.800 2.484 2.182 2.556 . 0 0 "[ . 1 . 2 . 3 . ]" 1
15 1 3 ASN HA 1 4 PHE H 3.000 . 3.300 2.765 2.486 3.404 0.104 27 0 "[ . 1 . 2 . 3 . ]" 1
16 1 3 ASN HA 1 4 PHE QD 3.000 . 5.300 4.565 4.370 4.815 . 0 0 "[ . 1 . 2 . 3 . ]" 1
17 1 3 ASN HA 1 4 PHE QE 4.000 . 7.000 5.126 4.886 5.313 . 0 0 "[ . 1 . 2 . 3 . ]" 1
18 1 3 ASN QB 1 4 PHE H 4.000 . 5.000 3.878 3.035 4.026 . 0 0 "[ . 1 . 2 . 3 . ]" 1
19 1 3 ASN QB 1 4 PHE QD 4.000 . 5.000 3.707 2.930 4.211 . 0 0 "[ . 1 . 2 . 3 . ]" 1
20 1 4 PHE H 1 4 PHE HA 3.000 . 3.300 2.965 2.948 2.981 . 0 0 "[ . 1 . 2 . 3 . ]" 1
21 1 4 PHE H 1 4 PHE QB 3.000 . 3.300 2.821 2.720 3.053 . 0 0 "[ . 1 . 2 . 3 . ]" 1
22 1 4 PHE H 1 4 PHE QD 3.000 . 5.300 3.022 2.299 3.286 . 0 0 "[ . 1 . 2 . 3 . ]" 1
23 1 4 PHE H 1 5 GLY H 4.000 . 5.000 3.221 1.775 4.176 0.025 25 0 "[ . 1 . 2 . 3 . ]" 1
24 1 4 PHE H 1 5 GLY QA 4.000 . 5.000 4.246 3.781 4.527 . 0 0 "[ . 1 . 2 . 3 . ]" 1
25 1 4 PHE H 1 6 ALA H 4.000 . 5.000 3.264 2.328 4.017 . 0 0 "[ . 1 . 2 . 3 . ]" 1
26 1 4 PHE HA 1 4 PHE QD 3.000 . 4.300 2.776 2.516 3.490 . 0 0 "[ . 1 . 2 . 3 . ]" 1
27 1 4 PHE HA 1 4 PHE QE 4.000 . 5.600 4.730 4.490 5.329 . 0 0 "[ . 1 . 2 . 3 . ]" 1
28 1 4 PHE HA 1 5 GLY H 3.000 . 3.300 3.260 2.873 3.454 0.154 18 0 "[ . 1 . 2 . 3 . ]" 1
29 1 4 PHE QB 1 4 PHE QE 4.000 . 5.000 3.962 3.958 3.968 . 0 0 "[ . 1 . 2 . 3 . ]" 1
30 1 4 PHE QB 1 5 GLY H 4.000 . 5.000 2.071 1.659 3.392 0.141 12 0 "[ . 1 . 2 . 3 . ]" 1
31 1 4 PHE QD 1 5 GLY QA 4.000 . 7.000 5.159 4.537 5.325 . 0 0 "[ . 1 . 2 . 3 . ]" 1
32 1 4 PHE QD 1 7 ILE MG 4.000 . 5.000 3.385 2.444 4.075 . 0 0 "[ . 1 . 2 . 3 . ]" 1
33 1 5 GLY H 1 5 GLY QA 2.500 . 2.800 2.346 2.251 2.451 . 0 0 "[ . 1 . 2 . 3 . ]" 1
34 1 5 GLY H 1 6 ALA H 4.000 . 5.000 2.256 1.783 2.609 0.017 12 0 "[ . 1 . 2 . 3 . ]" 1
35 1 5 GLY H 1 6 ALA MB 4.000 . 5.000 3.626 3.105 4.051 . 0 0 "[ . 1 . 2 . 3 . ]" 1
36 1 5 GLY H 1 7 ILE H 4.000 . 5.000 4.056 3.252 4.723 . 0 0 "[ . 1 . 2 . 3 . ]" 1
37 1 5 GLY QA 1 6 ALA H 4.000 . 5.000 2.892 2.760 2.957 . 0 0 "[ . 1 . 2 . 3 . ]" 1
38 1 6 ALA H 1 6 ALA HA 2.500 . 2.800 2.881 2.864 2.914 0.114 37 0 "[ . 1 . 2 . 3 . ]" 1
39 1 6 ALA H 1 6 ALA MB 2.500 . 2.800 2.112 1.966 2.374 . 0 0 "[ . 1 . 2 . 3 . ]" 1
40 1 6 ALA H 1 7 ILE MG 4.000 . 5.000 2.844 2.355 3.140 . 0 0 "[ . 1 . 2 . 3 . ]" 1
41 1 6 ALA HA 1 7 ILE H 3.000 . 3.300 3.402 3.376 3.438 0.138 32 0 "[ . 1 . 2 . 3 . ]" 1
42 1 6 ALA HA 1 8 LEU H 4.000 . 5.000 3.908 3.543 4.288 . 0 0 "[ . 1 . 2 . 3 . ]" 1
43 1 6 ALA MB 1 7 ILE H 3.000 . 3.300 2.600 2.268 2.704 . 0 0 "[ . 1 . 2 . 3 . ]" 1
44 1 6 ALA MB 1 7 ILE HA 4.000 . 5.000 3.882 3.771 3.956 . 0 0 "[ . 1 . 2 . 3 . ]" 1
45 1 6 ALA MB 1 7 ILE MG 4.000 . 5.000 2.396 1.961 2.618 . 0 0 "[ . 1 . 2 . 3 . ]" 1
46 1 6 ALA MB 1 8 LEU H 4.000 . 5.000 4.195 4.094 4.237 . 0 0 "[ . 1 . 2 . 3 . ]" 1
47 1 7 ILE H 1 7 ILE HA 3.000 . 3.300 2.898 2.878 2.911 . 0 0 "[ . 1 . 2 . 3 . ]" 1
48 1 7 ILE H 1 7 ILE HB 3.000 . 3.300 3.359 3.330 3.382 0.082 30 0 "[ . 1 . 2 . 3 . ]" 1
49 1 7 ILE H 1 7 ILE MD 4.000 . 5.000 4.000 3.964 4.045 . 0 0 "[ . 1 . 2 . 3 . ]" 1
50 1 7 ILE H 1 7 ILE QG 3.000 . 3.300 2.974 2.939 3.025 . 0 0 "[ . 1 . 2 . 3 . ]" 1
51 1 7 ILE H 1 7 ILE MG 3.000 . 3.300 1.615 1.564 1.667 0.236 1 0 "[ . 1 . 2 . 3 . ]" 1
52 1 7 ILE HA 1 7 ILE HB 2.500 . 2.800 2.188 2.176 2.195 . 0 0 "[ . 1 . 2 . 3 . ]" 1
53 1 7 ILE HA 1 7 ILE MD 3.000 . 3.300 2.550 2.533 2.585 . 0 0 "[ . 1 . 2 . 3 . ]" 1
54 1 7 ILE HA 1 7 ILE MG 3.000 . 3.300 2.828 2.798 2.845 . 0 0 "[ . 1 . 2 . 3 . ]" 1
55 1 7 ILE HA 1 8 LEU H 3.000 . 3.300 3.358 3.299 3.384 0.084 28 0 "[ . 1 . 2 . 3 . ]" 1
56 1 7 ILE HB 1 7 ILE MD 2.500 . 2.800 2.081 2.057 2.100 . 0 0 "[ . 1 . 2 . 3 . ]" 1
57 1 7 ILE HB 1 8 LEU H 4.000 . 5.000 4.408 4.311 4.617 . 0 0 "[ . 1 . 2 . 3 . ]" 1
58 1 7 ILE QG 1 7 ILE MG 2.500 . 2.800 2.091 2.081 2.102 . 0 0 "[ . 1 . 2 . 3 . ]" 1
59 1 8 LEU H 1 8 LEU HA 3.000 . 3.300 2.947 2.928 2.965 . 0 0 "[ . 1 . 2 . 3 . ]" 1
60 1 8 LEU H 1 8 LEU QB 3.000 . 3.300 2.090 1.996 2.450 . 0 0 "[ . 1 . 2 . 3 . ]" 1
61 1 8 LEU H 1 8 LEU MD1 3.000 . 3.300 2.414 2.302 2.579 . 0 0 "[ . 1 . 2 . 3 . ]" 1
62 1 8 LEU H 1 8 LEU MD2 4.000 . 5.000 3.635 1.772 4.086 0.028 12 0 "[ . 1 . 2 . 3 . ]" 1
63 1 8 LEU H 1 9 SER H 3.000 . 3.300 2.579 2.115 3.308 0.008 33 0 "[ . 1 . 2 . 3 . ]" 1
64 1 8 LEU H 1 10 SER H 4.000 . 5.000 4.665 3.812 5.021 0.021 35 0 "[ . 1 . 2 . 3 . ]" 1
65 1 8 LEU HA 1 8 LEU QD 3.000 . 3.300 2.214 1.851 2.437 . 0 0 "[ . 1 . 2 . 3 . ]" 1
66 1 8 LEU HA 1 9 SER H 3.000 . 3.300 3.239 2.807 3.444 0.144 36 0 "[ . 1 . 2 . 3 . ]" 1
67 1 8 LEU QB 1 9 SER H 4.000 . 5.000 3.446 1.829 3.875 . 0 0 "[ . 1 . 2 . 3 . ]" 1
68 1 9 SER H 1 9 SER HA 3.000 . 3.300 2.961 2.948 2.970 . 0 0 "[ . 1 . 2 . 3 . ]" 1
69 1 9 SER H 1 9 SER QB 3.000 . 3.300 2.489 2.011 2.833 . 0 0 "[ . 1 . 2 . 3 . ]" 1
70 1 9 SER H 1 10 SER H 3.000 . 3.300 2.578 1.977 3.301 0.001 2 0 "[ . 1 . 2 . 3 . ]" 1
71 1 10 SER H 1 10 SER HA 2.500 . 2.800 2.897 2.890 2.901 0.101 12 0 "[ . 1 . 2 . 3 . ]" 1
72 1 10 SER H 1 10 SER QB 3.000 . 3.300 2.663 2.179 2.827 . 0 0 "[ . 1 . 2 . 3 . ]" 1
stop_
save_
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