NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
397962 |
1t52   |
6219 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1t52
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 78
_Distance_constraint_stats_list.Viol_count 218
_Distance_constraint_stats_list.Viol_total 161.119
_Distance_constraint_stats_list.Viol_max 0.123
_Distance_constraint_stats_list.Viol_rms 0.0177
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0052
_Distance_constraint_stats_list.Viol_average_violations_only 0.0370
_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 2 LEU 0.222 0.036 14 0 "[ . 1 . 2]"
1 3 GLY 0.222 0.036 14 0 "[ . 1 . 2]"
1 4 LYS 0.667 0.046 3 0 "[ . 1 . 2]"
1 5 ILE 2.109 0.077 7 0 "[ . 1 . 2]"
1 6 TRP 5.505 0.123 7 0 "[ . 1 . 2]"
1 7 LYS 0.851 0.056 13 0 "[ . 1 . 2]"
1 8 GLY 0.415 0.065 6 0 "[ . 1 . 2]"
1 9 ILE 1.095 0.073 13 0 "[ . 1 . 2]"
1 10 LYS 1.037 0.073 13 0 "[ . 1 . 2]"
1 11 SER 0.405 0.066 9 0 "[ . 1 . 2]"
1 12 LEU 0.309 0.066 9 0 "[ . 1 . 2]"
1 13 PHE 0.046 0.011 3 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 2 LEU H 1 3 GLY H 2.500 . 2.700 2.707 2.649 2.736 0.036 14 0 "[ . 1 . 2]" 1
2 1 3 GLY H 1 4 LYS H 3.000 . 4.000 2.522 1.866 2.839 . 0 0 "[ . 1 . 2]" 1
3 1 4 LYS H 1 5 ILE H 2.500 . 2.700 2.622 2.384 2.709 0.009 1 0 "[ . 1 . 2]" 1
4 1 5 ILE H 1 6 TRP H 2.500 . 2.700 2.677 2.603 2.719 0.019 3 0 "[ . 1 . 2]" 1
5 1 6 TRP H 1 7 LYS H 2.500 . 2.700 2.696 2.604 2.718 0.018 15 0 "[ . 1 . 2]" 1
6 1 7 LYS H 1 8 GLY H 2.500 . 3.200 2.499 2.307 2.644 . 0 0 "[ . 1 . 2]" 1
7 1 8 GLY H 1 9 ILE H 3.000 . 3.500 2.467 2.330 2.743 . 0 0 "[ . 1 . 2]" 1
8 1 9 ILE H 1 10 LYS H 3.000 . 4.000 2.546 2.374 2.852 . 0 0 "[ . 1 . 2]" 1
9 1 10 LYS H 1 11 SER H 2.500 . 2.700 2.502 2.362 2.681 . 0 0 "[ . 1 . 2]" 1
10 1 11 SER H 1 12 LEU H 2.500 . 2.700 2.468 2.360 2.680 . 0 0 "[ . 1 . 2]" 1
11 1 12 LEU H 1 13 PHE H 2.500 . 2.700 2.385 2.351 2.461 . 0 0 "[ . 1 . 2]" 1
12 1 9 ILE H 1 11 SER H 4.000 . 6.000 3.811 3.512 4.200 . 0 0 "[ . 1 . 2]" 1
13 1 3 GLY QA 1 4 LYS H 3.000 . 3.500 2.795 2.734 2.885 . 0 0 "[ . 1 . 2]" 1
14 1 4 LYS HA 1 5 ILE H 3.000 . 3.500 3.527 3.508 3.546 0.046 3 0 "[ . 1 . 2]" 1
15 1 5 ILE HA 1 6 TRP H 3.000 . 3.500 3.574 3.570 3.577 0.077 7 0 "[ . 1 . 2]" 1
16 1 6 TRP HA 1 7 LYS H 3.000 . 3.500 3.524 3.475 3.550 0.050 17 0 "[ . 1 . 2]" 1
17 1 7 LYS HA 1 8 GLY H 3.000 . 3.500 3.503 3.459 3.556 0.056 13 0 "[ . 1 . 2]" 1
18 1 8 GLY HA3 1 9 ILE H 3.000 . 3.500 2.985 2.719 3.135 . 0 0 "[ . 1 . 2]" 1
19 1 8 GLY HA2 1 9 ILE H 3.000 . 3.500 3.500 3.425 3.565 0.065 6 0 "[ . 1 . 2]" 1
20 1 9 ILE HA 1 10 LYS H 3.000 . 3.500 3.544 3.495 3.573 0.073 13 0 "[ . 1 . 2]" 1
21 1 10 LYS HA 1 11 SER H 3.000 . 3.500 3.487 3.396 3.536 0.036 3 0 "[ . 1 . 2]" 1
22 1 11 SER HA 1 12 LEU H 3.000 . 3.500 3.511 3.475 3.566 0.066 9 0 "[ . 1 . 2]" 1
23 1 2 LEU HA 1 5 ILE H 4.000 . 6.000 3.740 3.343 4.695 . 0 0 "[ . 1 . 2]" 1
24 1 3 GLY QA 1 6 TRP H 3.000 . 4.500 3.501 3.273 4.000 . 0 0 "[ . 1 . 2]" 1
25 1 4 LYS HA 1 7 LYS H 4.000 . 6.000 3.731 3.490 3.959 . 0 0 "[ . 1 . 2]" 1
26 1 5 ILE HA 1 8 GLY H 4.000 . 6.000 3.498 3.331 3.791 . 0 0 "[ . 1 . 2]" 1
27 1 6 TRP HA 1 9 ILE H 3.000 . 4.500 3.562 3.269 3.849 . 0 0 "[ . 1 . 2]" 1
28 1 8 GLY HA3 1 11 SER H 4.000 . 6.000 4.688 4.515 4.898 . 0 0 "[ . 1 . 2]" 1
29 1 8 GLY HA2 1 11 SER H 4.000 . 6.000 3.522 3.356 3.735 . 0 0 "[ . 1 . 2]" 1
30 1 9 ILE HA 1 12 LEU H 3.000 . 4.000 3.653 3.354 3.959 . 0 0 "[ . 1 . 2]" 1
31 1 10 LYS HA 1 13 PHE H 3.000 . 3.500 3.450 3.170 3.511 0.011 3 0 "[ . 1 . 2]" 1
32 1 3 GLY QA 1 7 LYS H 4.000 . 6.000 3.790 3.449 4.486 . 0 0 "[ . 1 . 2]" 1
33 1 4 LYS HA 1 8 GLY H 4.000 . 6.000 4.392 3.656 4.809 . 0 0 "[ . 1 . 2]" 1
34 1 6 TRP HA 1 10 LYS H 4.000 . 6.000 4.537 3.971 4.956 . 0 0 "[ . 1 . 2]" 1
35 1 4 LYS QB 1 5 ILE H 3.000 . 3.500 2.680 2.545 2.803 . 0 0 "[ . 1 . 2]" 1
36 1 5 ILE HB 1 6 TRP H 2.500 . 2.700 2.274 2.133 2.355 . 0 0 "[ . 1 . 2]" 1
37 1 6 TRP QB 1 7 LYS H 3.000 . 4.000 2.658 2.465 2.936 . 0 0 "[ . 1 . 2]" 1
38 1 9 ILE HB 1 10 LYS H 3.000 . 4.000 2.581 2.043 2.963 . 0 0 "[ . 1 . 2]" 1
39 1 10 LYS QB 1 11 SER H 4.000 . 6.000 3.403 2.740 3.739 . 0 0 "[ . 1 . 2]" 1
40 1 11 SER QB 1 12 LEU H 3.000 . 3.500 2.808 2.420 2.978 . 0 0 "[ . 1 . 2]" 1
41 1 12 LEU QB 1 13 PHE H 3.000 . 3.500 2.846 2.488 3.120 . 0 0 "[ . 1 . 2]" 1
42 1 5 ILE QG 1 6 TRP H 4.000 . 6.000 3.980 3.615 4.117 . 0 0 "[ . 1 . 2]" 1
43 1 5 ILE MG 1 6 TRP H 4.000 . 6.000 2.977 2.710 3.401 . 0 0 "[ . 1 . 2]" 1
44 1 9 ILE MG 1 10 LYS H 4.000 . 6.000 3.281 2.599 3.794 . 0 0 "[ . 1 . 2]" 1
45 1 4 LYS HB3 1 6 TRP H 4.000 . 6.000 5.991 5.913 6.023 0.023 7 0 "[ . 1 . 2]" 1
46 1 3 GLY H 1 6 TRP QB 4.000 . 6.000 5.333 5.038 5.372 . 0 0 "[ . 1 . 2]" 1
47 1 4 LYS QB 1 7 LYS H 4.000 . 6.000 4.981 4.794 5.134 . 0 0 "[ . 1 . 2]" 1
48 1 5 ILE HB 1 8 GLY H 4.000 . 6.000 5.361 5.099 5.683 . 0 0 "[ . 1 . 2]" 1
49 1 9 ILE MG 1 12 LEU H 4.000 . 6.000 4.684 4.300 5.007 . 0 0 "[ . 1 . 2]" 1
50 1 2 LEU HA 1 6 TRP HE1 4.000 . 6.000 3.695 2.067 5.225 . 0 0 "[ . 1 . 2]" 1
51 1 10 LYS HA 1 13 PHE QD 3.000 . 3.500 2.970 2.045 3.444 . 0 0 "[ . 1 . 2]" 1
52 1 10 LYS HA 1 13 PHE QE 4.000 . 6.000 4.888 3.551 5.680 . 0 0 "[ . 1 . 2]" 1
53 1 2 LEU H 1 2 LEU HB2 2.500 . 2.700 2.423 2.175 2.590 . 0 0 "[ . 1 . 2]" 1
54 1 2 LEU H 1 2 LEU HG 2.500 . 2.700 2.195 1.876 2.633 . 0 0 "[ . 1 . 2]" 1
55 1 4 LYS H 1 4 LYS QB 2.500 . 2.700 2.252 2.159 2.385 . 0 0 "[ . 1 . 2]" 1
56 1 4 LYS H 1 4 LYS QG 2.500 . 2.700 2.266 1.912 2.412 . 0 0 "[ . 1 . 2]" 1
57 1 5 ILE H 1 5 ILE HB 2.500 . 2.700 2.275 2.184 2.530 . 0 0 "[ . 1 . 2]" 1
58 1 5 ILE H 1 5 ILE QG 3.000 . 3.500 2.264 1.884 2.479 . 0 0 "[ . 1 . 2]" 1
59 1 5 ILE H 1 5 ILE MD 4.000 . 6.000 3.411 2.512 3.723 . 0 0 "[ . 1 . 2]" 1
60 1 6 TRP H 1 6 TRP QB 2.500 . 2.700 2.496 2.487 2.510 . 0 0 "[ . 1 . 2]" 1
61 1 6 TRP H 1 6 TRP HE3 3.000 . 4.000 4.052 4.027 4.069 0.069 1 0 "[ . 1 . 2]" 1
62 1 6 TRP H 1 6 TRP HE1 3.000 . 4.000 4.109 4.099 4.123 0.123 7 0 "[ . 1 . 2]" 1
63 1 7 LYS H 1 7 LYS QB 2.500 . 3.000 2.131 1.929 2.213 . 0 0 "[ . 1 . 2]" 1
64 1 7 LYS H 1 7 LYS QG 4.000 . 6.000 3.866 3.109 4.039 . 0 0 "[ . 1 . 2]" 1
65 1 9 ILE H 1 9 ILE HB 3.000 . 3.500 2.281 2.188 2.464 . 0 0 "[ . 1 . 2]" 1
66 1 9 ILE H 1 9 ILE QG 3.000 . 3.500 2.299 1.974 2.750 . 0 0 "[ . 1 . 2]" 1
67 1 9 ILE H 1 9 ILE MD 4.000 . 6.000 3.427 2.346 3.763 . 0 0 "[ . 1 . 2]" 1
68 1 10 LYS H 1 10 LYS QB 3.000 . 3.500 2.310 1.951 2.461 . 0 0 "[ . 1 . 2]" 1
69 1 10 LYS H 1 10 LYS QG 3.000 . 3.500 2.266 1.931 3.122 . 0 0 "[ . 1 . 2]" 1
70 1 10 LYS H 1 10 LYS QD 4.000 . 6.000 3.914 3.581 4.538 . 0 0 "[ . 1 . 2]" 1
71 1 11 SER H 1 11 SER QB 2.500 . 2.700 2.108 1.977 2.334 . 0 0 "[ . 1 . 2]" 1
72 1 12 LEU H 1 12 LEU QB 2.500 . 2.700 2.063 1.981 2.216 . 0 0 "[ . 1 . 2]" 1
73 1 12 LEU H 1 12 LEU HG 4.000 . 6.000 4.240 3.423 4.602 . 0 0 "[ . 1 . 2]" 1
74 1 12 LEU H 1 12 LEU MD1 4.000 . 6.000 3.710 2.786 4.206 . 0 0 "[ . 1 . 2]" 1
75 1 12 LEU H 1 12 LEU MD2 4.000 . 6.000 3.943 2.737 4.411 . 0 0 "[ . 1 . 2]" 1
76 1 13 PHE H 1 13 PHE QB 3.000 . 3.500 2.050 1.924 2.224 . 0 0 "[ . 1 . 2]" 1
77 1 13 PHE QB 1 13 PHE QE 4.000 . 6.000 3.976 3.962 3.991 . 0 0 "[ . 1 . 2]" 1
78 1 13 PHE HA 1 13 PHE QD 4.000 . 6.000 2.417 1.890 2.978 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 7
_Distance_constraint_stats_list.Viol_count 42
_Distance_constraint_stats_list.Viol_total 5.111
_Distance_constraint_stats_list.Viol_max 0.014
_Distance_constraint_stats_list.Viol_rms 0.0035
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0018
_Distance_constraint_stats_list.Viol_average_violations_only 0.0061
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 ILE 0.108 0.014 17 0 "[ . 1 . 2]"
1 3 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 LYS 0.020 0.011 3 0 "[ . 1 . 2]"
1 5 ILE 0.108 0.014 17 0 "[ . 1 . 2]"
1 6 TRP 0.089 0.013 14 0 "[ . 1 . 2]"
1 7 LYS 0.000 0.000 16 0 "[ . 1 . 2]"
1 8 GLY 0.031 0.011 3 0 "[ . 1 . 2]"
1 9 ILE 0.027 0.006 14 0 "[ . 1 . 2]"
1 10 LYS 0.089 0.013 14 0 "[ . 1 . 2]"
1 11 SER 0.000 0.000 16 0 "[ . 1 . 2]"
1 12 LEU 0.011 0.004 7 0 "[ . 1 . 2]"
1 13 PHE 0.027 0.006 14 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 ILE O 1 5 ILE N 3.300 2.500 3.500 3.474 3.163 3.514 0.014 17 0 "[ . 1 . 2]" 2
2 1 3 GLY O 1 7 LYS N 3.300 2.500 3.500 2.961 2.658 3.460 . 0 0 "[ . 1 . 2]" 2
3 1 4 LYS O 1 8 GLY N 3.300 2.500 3.500 3.201 2.676 3.511 0.011 3 0 "[ . 1 . 2]" 2
4 1 6 TRP O 1 10 LYS N 3.300 2.500 3.500 3.426 3.006 3.513 0.013 14 0 "[ . 1 . 2]" 2
5 1 7 LYS O 1 11 SER N 3.300 2.500 3.500 3.217 2.625 3.500 0.000 16 0 "[ . 1 . 2]" 2
6 1 8 GLY O 1 12 LEU N 3.300 2.500 3.500 3.422 3.079 3.504 0.004 7 0 "[ . 1 . 2]" 2
7 1 9 ILE O 1 13 PHE N 3.300 2.500 3.500 3.346 2.903 3.506 0.006 14 0 "[ . 1 . 2]" 2
stop_
save_
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