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 |
|
|
446639 |
2knb   |
16813 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2knb
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 62
_Distance_constraint_stats_list.Viol_count 56
_Distance_constraint_stats_list.Viol_total 60.591
_Distance_constraint_stats_list.Viol_max 0.141
_Distance_constraint_stats_list.Viol_rms 0.0134
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0024
_Distance_constraint_stats_list.Viol_average_violations_only 0.0541
_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 10 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ASN 1.770 0.139 8 0 "[ . 1 . 2]"
1 14 SER 0.065 0.031 16 0 "[ . 1 . 2]"
1 15 SER 0.065 0.031 16 0 "[ . 1 . 2]"
1 16 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 LEU 0.193 0.061 7 0 "[ . 1 . 2]"
1 49 ILE 0.042 0.027 7 0 "[ . 1 . 2]"
1 52 GLY 0.065 0.065 8 0 "[ . 1 . 2]"
1 73 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 74 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 75 VAL 0.742 0.116 16 0 "[ . 1 . 2]"
1 76 GLN 0.193 0.061 7 0 "[ . 1 . 2]"
1 77 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 78 PRO 0.803 0.141 8 0 "[ . 1 . 2]"
1 79 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 80 ARG 0.068 0.068 13 0 "[ . 1 . 2]"
1 81 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 18 TYR 0.065 0.065 8 0 "[ . 1 . 2]"
2 42 ILE 0.068 0.068 13 0 "[ . 1 . 2]"
2 46 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
2 59 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
2 61 ASN 1.052 0.139 8 0 "[ . 1 . 2]"
2 62 TYR 0.870 0.141 8 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 10 VAL H 1 18 PHE H 3.000 . 4.000 3.012 2.660 3.373 . 0 0 "[ . 1 . 2]" 1
2 1 10 VAL MG1 1 12 PHE QB 3.000 . 5.000 3.237 2.898 3.471 . 0 0 "[ . 1 . 2]" 1
3 1 11 ARG HA 1 12 PHE H 2.000 . 3.000 2.172 2.141 2.193 . 0 0 "[ . 1 . 2]" 1
4 1 11 ARG HA 1 17 GLY QA 3.000 . 4.000 2.510 2.291 2.651 . 0 0 "[ . 1 . 2]" 1
5 1 11 ARG QB 1 73 HIS HA 3.000 . 5.000 2.321 2.073 2.533 . 0 0 "[ . 1 . 2]" 1
6 1 12 PHE HA 1 13 ASN H 2.000 . 3.000 2.238 2.192 2.269 . 0 0 "[ . 1 . 2]" 1
7 1 12 PHE HA 1 74 ILE H 3.000 . 5.000 3.350 3.126 3.724 . 0 0 "[ . 1 . 2]" 1
8 1 12 PHE HA 1 74 ILE HB 3.000 . 5.000 3.572 3.005 4.091 . 0 0 "[ . 1 . 2]" 1
9 1 13 ASN H 1 13 ASN HA 2.000 . 3.000 2.283 2.270 2.297 . 0 0 "[ . 1 . 2]" 1
10 1 13 ASN HA 1 75 VAL MG1 3.000 . 4.000 2.703 2.391 2.982 . 0 0 "[ . 1 . 2]" 1
11 1 13 ASN HA 1 75 VAL MG2 3.000 . 5.000 5.000 4.795 5.116 0.116 16 0 "[ . 1 . 2]" 1
12 1 13 ASN HA 2 61 ASN QB 3.000 . 4.000 4.048 3.945 4.139 0.139 8 0 "[ . 1 . 2]" 1
13 1 14 SER HA 1 15 SER H 2.000 . 3.000 2.669 2.483 2.762 . 0 0 "[ . 1 . 2]" 1
14 1 14 SER QB 1 15 SER H 3.000 . 4.000 2.368 1.969 2.916 0.031 16 0 "[ . 1 . 2]" 1
15 1 14 SER QB 1 16 TYR H 3.000 . 4.000 2.918 2.164 3.431 . 0 0 "[ . 1 . 2]" 1
16 1 15 SER H 1 15 SER HA 3.000 . 4.000 2.902 2.866 2.931 . 0 0 "[ . 1 . 2]" 1
17 1 15 SER H 1 15 SER QB 3.000 . 4.000 2.844 2.496 2.953 . 0 0 "[ . 1 . 2]" 1
18 1 15 SER H 1 16 TYR H 3.000 . 4.000 2.419 2.261 2.826 . 0 0 "[ . 1 . 2]" 1
19 1 15 SER HA 1 16 TYR H 3.000 . 4.000 3.513 3.102 3.571 . 0 0 "[ . 1 . 2]" 1
20 1 15 SER QB 1 16 TYR H 3.000 . 4.000 3.028 2.461 3.832 . 0 0 "[ . 1 . 2]" 1
21 1 15 SER QB 1 16 TYR QB 3.000 . 5.000 3.852 3.530 4.092 . 0 0 "[ . 1 . 2]" 1
22 1 16 TYR H 1 16 TYR QB 3.000 . 4.000 2.823 2.632 3.275 . 0 0 "[ . 1 . 2]" 1
23 1 16 TYR HA 1 17 GLY H 3.000 . 4.000 2.699 2.479 2.859 . 0 0 "[ . 1 . 2]" 1
24 1 17 GLY H 1 17 GLY QA 3.000 . 4.000 2.457 2.430 2.477 . 0 0 "[ . 1 . 2]" 1
25 1 17 GLY QA 1 18 PHE H 2.000 . 3.000 2.186 2.131 2.248 . 0 0 "[ . 1 . 2]" 1
26 1 18 PHE HA 1 19 PRO HD2 2.000 . 3.000 2.452 2.096 2.909 . 0 0 "[ . 1 . 2]" 1
27 1 46 LEU HA 1 76 GLN HA 3.000 . 5.000 2.223 1.977 2.499 0.023 15 0 "[ . 1 . 2]" 1
28 1 46 LEU HA 1 77 ARG H 3.000 . 5.000 3.099 2.931 3.291 . 0 0 "[ . 1 . 2]" 1
29 1 46 LEU MD1 1 76 GLN HA 3.000 . 5.000 4.930 4.800 5.061 0.061 7 0 "[ . 1 . 2]" 1
30 1 46 LEU MD1 1 76 GLN QB 3.000 . 5.000 4.653 4.199 5.027 0.027 14 0 "[ . 1 . 2]" 1
31 1 49 ILE MD 2 18 TYR QB 3.000 . 4.000 2.502 2.065 2.796 . 0 0 "[ . 1 . 2]" 1
32 1 49 ILE MD 2 18 TYR QD 3.000 . 4.000 2.895 2.383 3.153 . 0 0 "[ . 1 . 2]" 1
33 1 49 ILE MD 2 62 TYR QD 3.000 . 4.000 3.720 3.349 4.027 0.027 7 0 "[ . 1 . 2]" 1
34 1 49 ILE MD 2 62 TYR QE 3.000 . 4.000 3.017 2.456 3.406 . 0 0 "[ . 1 . 2]" 1
35 1 49 ILE MG 2 18 TYR QB 3.000 . 4.000 2.571 2.123 3.042 . 0 0 "[ . 1 . 2]" 1
36 1 49 ILE MG 2 18 TYR QD 3.000 . 4.000 2.362 1.918 2.859 . 0 0 "[ . 1 . 2]" 1
37 1 52 GLY QA 2 18 TYR HA 3.000 . 4.000 3.542 2.868 4.065 0.065 8 0 "[ . 1 . 2]" 1
38 1 52 GLY QA 2 18 TYR QD 3.000 . 4.000 2.624 1.884 3.870 . 0 0 "[ . 1 . 2]" 1
39 1 73 HIS QB 2 18 TYR QE 3.000 . 4.000 3.253 2.569 3.641 . 0 0 "[ . 1 . 2]" 1
40 1 75 VAL HA 1 76 GLN H 2.000 . 3.000 2.326 2.257 2.397 . 0 0 "[ . 1 . 2]" 1
41 1 75 VAL QG 2 61 ASN QB 3.000 . 4.000 2.293 1.959 2.683 . 0 0 "[ . 1 . 2]" 1
42 1 75 VAL QG 2 62 TYR HA 3.000 . 4.000 3.758 3.393 4.024 0.024 1 0 "[ . 1 . 2]" 1
43 1 75 VAL QG 2 62 TYR QD 3.000 . 4.000 3.443 3.084 3.758 . 0 0 "[ . 1 . 2]" 1
44 1 75 VAL QG 2 62 TYR QE 3.000 . 4.000 2.851 2.428 3.284 . 0 0 "[ . 1 . 2]" 1
45 1 76 GLN H 1 76 GLN QB 3.000 . 4.000 2.257 2.211 2.319 . 0 0 "[ . 1 . 2]" 1
46 1 76 GLN HA 1 77 ARG H 2.000 . 3.000 2.146 2.111 2.179 . 0 0 "[ . 1 . 2]" 1
47 1 77 ARG HA 1 78 PRO QB 3.000 . 5.000 4.582 4.500 4.736 . 0 0 "[ . 1 . 2]" 1
48 1 77 ARG HA 1 78 PRO HD2 2.000 . 3.000 2.091 1.899 2.567 . 0 0 "[ . 1 . 2]" 1
49 1 77 ARG HA 2 59 PRO QB 3.000 . 4.000 3.419 3.027 3.886 . 0 0 "[ . 1 . 2]" 1
50 1 77 ARG HA 2 62 TYR QE 3.000 . 4.000 3.146 2.887 3.503 . 0 0 "[ . 1 . 2]" 1
51 1 77 ARG QB 2 62 TYR QE 3.000 . 4.000 2.755 2.013 3.889 . 0 0 "[ . 1 . 2]" 1
52 1 77 ARG QD 2 62 TYR QE 3.000 . 5.000 3.942 2.920 4.626 . 0 0 "[ . 1 . 2]" 1
53 1 78 PRO HA 1 79 GLN H 2.000 . 3.000 2.204 2.119 2.341 . 0 0 "[ . 1 . 2]" 1
54 1 78 PRO QB 2 46 TRP HZ2 3.000 . 4.000 3.289 2.921 3.831 . 0 0 "[ . 1 . 2]" 1
55 1 78 PRO QD 2 59 PRO QB 3.000 . 4.000 2.311 1.890 3.143 . 0 0 "[ . 1 . 2]" 1
56 1 78 PRO QD 2 59 PRO QG 3.000 . 4.000 2.651 2.179 3.394 . 0 0 "[ . 1 . 2]" 1
57 1 78 PRO QD 2 62 TYR QE 3.000 . 4.000 4.009 3.769 4.141 0.141 8 0 "[ . 1 . 2]" 1
58 1 78 PRO QG 2 46 TRP HZ2 3.000 . 4.000 3.263 2.824 3.878 . 0 0 "[ . 1 . 2]" 1
59 1 79 GLN HA 1 80 ARG H 2.000 . 3.000 2.163 2.132 2.223 . 0 0 "[ . 1 . 2]" 1
60 1 79 GLN HA 2 46 TRP HZ2 3.000 . 4.000 2.924 2.059 3.729 . 0 0 "[ . 1 . 2]" 1
61 1 80 ARG HA 1 81 LYS H 2.000 . 3.000 2.196 2.125 2.324 . 0 0 "[ . 1 . 2]" 1
62 1 80 ARG QD 2 42 ILE MD 3.000 . 4.000 3.543 2.829 4.068 0.068 13 0 "[ . 1 . 2]" 1
stop_
save_
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