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 |
|
|
525995 |
2las   |
17536 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2las
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 53
_Distance_constraint_stats_list.Viol_count 85
_Distance_constraint_stats_list.Viol_total 44.684
_Distance_constraint_stats_list.Viol_max 0.219
_Distance_constraint_stats_list.Viol_rms 0.0288
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0084
_Distance_constraint_stats_list.Viol_average_violations_only 0.0526
_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 14 GLU 0.638 0.080 1 0 "[ . 1]"
1 16 HIS 0.868 0.096 7 0 "[ . 1]"
1 18 LYS 0.049 0.042 1 0 "[ . 1]"
1 20 LYS 0.394 0.084 9 0 "[ . 1]"
1 27 LYS 0.000 0.000 . 0 "[ . 1]"
1 28 LEU 0.000 0.000 . 0 "[ . 1]"
1 29 LYS 0.000 0.000 . 0 "[ . 1]"
1 30 GLU 0.000 0.000 . 0 "[ . 1]"
1 32 TYR 0.000 0.000 . 0 "[ . 1]"
1 35 ARG 0.000 0.000 . 0 "[ . 1]"
1 36 GLN 0.033 0.017 10 0 "[ . 1]"
2 3 GLU 0.000 0.000 . 0 "[ . 1]"
2 4 ILE 0.000 0.000 . 0 "[ . 1]"
2 5 GLU 0.394 0.084 9 0 "[ . 1]"
2 6 VAL 0.000 0.000 9 0 "[ . 1]"
2 7 ILE 0.049 0.042 1 0 "[ . 1]"
2 8 ILE 0.293 0.050 5 0 "[ . 1]"
2 9 VAL 1.753 0.219 10 0 "[ . 1]"
2 10 TRP 0.791 0.132 10 0 "[ . 1]"
2 11 GLU 0.719 0.096 7 0 "[ . 1]"
2 12 LYS 0.925 0.080 1 0 "[ . 1]"
2 13 LYS 0.228 0.132 10 0 "[ . 1]"
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 14 GLU H 2 12 LYS QD 4.000 . 4.500 4.563 4.505 4.580 0.080 1 0 "[ . 1]" 1
2 1 14 GLU H 2 12 LYS QG 5.000 . 5.500 5.363 4.732 5.512 0.012 3 0 "[ . 1]" 1
3 1 16 HIS H 2 8 ILE MG 6.000 . 6.500 5.985 4.675 6.542 0.042 7 0 "[ . 1]" 1
4 1 16 HIS H 2 9 VAL QG 6.000 . 6.500 5.468 4.986 6.323 . 0 0 "[ . 1]" 1
5 1 16 HIS H 2 10 TRP H 6.000 . 6.500 3.946 3.550 6.001 . 0 0 "[ . 1]" 1
6 1 16 HIS H 2 10 TRP HA 6.000 . 6.500 2.862 2.526 3.992 . 0 0 "[ . 1]" 1
7 1 16 HIS H 2 10 TRP QB 6.000 . 6.500 2.080 1.678 5.606 0.022 7 0 "[ . 1]" 1
8 1 16 HIS H 2 10 TRP HE3 6.000 . 6.500 4.935 3.698 5.170 . 0 0 "[ . 1]" 1
9 1 16 HIS H 2 11 GLU HA 6.000 . 6.500 6.440 5.178 6.596 0.096 7 0 "[ . 1]" 1
10 1 18 LYS H 2 6 VAL HA 6.000 . 6.500 5.757 5.055 6.196 . 0 0 "[ . 1]" 1
11 1 18 LYS H 2 6 VAL QG 6.000 . 6.500 4.322 3.419 5.513 . 0 0 "[ . 1]" 1
12 1 18 LYS H 2 7 ILE HA 6.000 . 6.500 5.426 5.033 5.776 . 0 0 "[ . 1]" 1
13 1 18 LYS H 2 7 ILE HB 6.000 . 6.500 4.716 3.444 5.388 . 0 0 "[ . 1]" 1
14 1 18 LYS H 2 7 ILE QG 6.000 . 6.500 5.725 3.888 6.507 0.007 7 0 "[ . 1]" 1
15 1 18 LYS H 2 7 ILE MG 5.000 . 5.500 5.106 4.577 5.542 0.042 1 0 "[ . 1]" 1
16 1 18 LYS H 2 8 ILE HA 6.000 . 6.500 3.055 2.580 4.203 . 0 0 "[ . 1]" 1
17 1 20 LYS H 2 5 GLU HA 6.000 . 6.500 5.994 5.551 6.511 0.011 1 0 "[ . 1]" 1
18 1 20 LYS H 2 5 GLU QB 6.000 . 6.500 6.293 5.087 6.584 0.084 9 0 "[ . 1]" 1
19 1 20 LYS H 2 5 GLU QG 6.000 . 6.500 6.350 5.746 6.526 0.026 8 0 "[ . 1]" 1
20 1 20 LYS H 2 6 VAL HB 6.000 . 6.500 4.157 3.074 6.200 . 0 0 "[ . 1]" 1
21 1 20 LYS H 2 6 VAL QG 6.000 . 6.500 2.284 1.700 3.932 0.000 9 0 "[ . 1]" 1
22 1 27 LYS H 2 6 VAL QG 6.000 . 6.500 4.691 4.309 5.367 . 0 0 "[ . 1]" 1
23 1 28 LEU H 2 6 VAL QG 6.000 . 6.500 3.969 3.636 4.659 . 0 0 "[ . 1]" 1
24 1 29 LYS H 2 6 VAL QG 6.000 . 6.500 5.466 5.077 6.060 . 0 0 "[ . 1]" 1
25 1 30 GLU H 2 6 VAL QG 6.000 . 6.500 5.690 5.225 6.079 . 0 0 "[ . 1]" 1
26 1 32 TYR H 2 6 VAL QG 6.000 . 6.500 5.740 5.120 6.403 . 0 0 "[ . 1]" 1
27 1 35 ARG H 2 8 ILE MD 6.000 . 6.500 4.573 4.225 5.223 . 0 0 "[ . 1]" 1
28 1 36 GLN H 2 8 ILE MD 6.000 . 6.500 6.206 5.840 6.517 0.017 10 0 "[ . 1]" 1
29 2 3 GLU HA 2 3 GLU QG 2.100 . 2.600 2.442 2.293 2.550 . 0 0 "[ . 1]" 1
30 2 4 ILE HA 2 4 ILE HB 3.000 . 3.500 2.768 2.520 3.027 . 0 0 "[ . 1]" 1
31 2 5 GLU HA 2 6 VAL H 2.100 . 2.600 2.264 2.103 2.335 . 0 0 "[ . 1]" 1
32 2 6 VAL HA 2 6 VAL HB 3.000 . 3.500 2.550 2.371 3.030 . 0 0 "[ . 1]" 1
33 2 6 VAL HA 2 6 VAL QG 3.000 . 3.500 2.283 2.124 2.392 . 0 0 "[ . 1]" 1
34 2 7 ILE H 2 7 ILE HA 3.000 . 3.500 2.948 2.944 2.953 . 0 0 "[ . 1]" 1
35 2 7 ILE HA 2 7 ILE HB 3.000 . 3.500 2.994 2.765 3.027 . 0 0 "[ . 1]" 1
36 2 7 ILE HA 2 7 ILE MD 4.000 . 4.500 3.763 2.131 4.139 . 0 0 "[ . 1]" 1
37 2 7 ILE HA 2 7 ILE QG 3.000 . 3.500 2.649 2.465 3.141 . 0 0 "[ . 1]" 1
38 2 8 ILE H 2 8 ILE HA 3.000 . 3.500 2.942 2.918 2.952 . 0 0 "[ . 1]" 1
39 2 8 ILE HA 2 10 TRP H 5.000 . 5.500 5.509 5.405 5.550 0.050 5 0 "[ . 1]" 1
40 2 8 ILE MG 2 9 VAL HA 5.000 . 5.500 5.055 3.663 5.434 . 0 0 "[ . 1]" 1
41 2 9 VAL H 2 9 VAL HA 2.100 . 2.600 2.775 2.751 2.819 0.219 10 0 "[ . 1]" 1
42 2 10 TRP HH2 2 12 LYS QG 3.000 . 3.500 3.416 2.421 3.538 0.038 9 0 "[ . 1]" 1
43 2 10 TRP HH2 2 13 LYS QB 4.000 . 4.500 4.522 4.487 4.632 0.132 10 0 "[ . 1]" 1
44 2 10 TRP HZ2 2 12 LYS QD 4.000 . 4.500 2.191 1.870 3.731 . 0 0 "[ . 1]" 1
45 2 10 TRP HZ2 2 12 LYS QG 4.000 . 4.500 1.907 1.799 2.372 . 0 0 "[ . 1]" 1
46 2 11 GLU H 2 11 GLU HA 3.000 . 3.500 2.894 2.851 2.961 . 0 0 "[ . 1]" 1
47 2 11 GLU HA 2 11 GLU QB 2.100 . 2.600 2.467 2.372 2.537 . 0 0 "[ . 1]" 1
48 2 11 GLU HA 2 11 GLU QG 2.100 . 2.600 2.507 2.338 2.596 . 0 0 "[ . 1]" 1
49 2 12 LYS HA 2 12 LYS QD 4.000 . 4.500 2.504 2.008 3.474 . 0 0 "[ . 1]" 1
50 2 12 LYS HA 2 12 LYS QG 3.000 . 3.500 2.377 2.213 2.497 . 0 0 "[ . 1]" 1
51 2 12 LYS QB 2 12 LYS QE 2.100 . 2.600 2.114 1.866 2.649 0.049 10 0 "[ . 1]" 1
52 2 12 LYS QE 2 12 LYS QG 3.000 . 3.500 2.378 2.224 2.782 . 0 0 "[ . 1]" 1
53 2 13 LYS HA 2 13 LYS QG 3.000 . 3.500 2.476 2.312 2.773 . 0 0 "[ . 1]" 1
stop_
save_
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