NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
537247 |
2lhx   |
17870 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lhx
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 18
_Distance_constraint_stats_list.Viol_total 15.841
_Distance_constraint_stats_list.Viol_max 0.115
_Distance_constraint_stats_list.Viol_rms 0.0056
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0367
_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 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 3 THR 0.089 0.079 16 0 "[ . 1 . 2 ]"
1 4 THR 0.010 0.010 6 0 "[ . 1 . 2 ]"
1 5 THR 0.010 0.010 6 0 "[ . 1 . 2 ]"
1 6 PRO 0.094 0.094 6 0 "[ . 1 . 2 ]"
1 7 LEU 0.561 0.115 19 0 "[ . 1 . 2 ]"
1 8 LYS 0.467 0.115 19 0 "[ . 1 . 2 ]"
1 9 NH2 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 1 A2G 0.001 0.001 19 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 PRO HA 1 3 THR H 2.900 . 4.000 2.705 2.172 3.579 . 0 0 "[ . 1 . 2 ]" 1
2 1 3 THR H 1 3 THR HB 3.400 . 5.000 3.322 2.563 3.895 . 0 0 "[ . 1 . 2 ]" 1
3 1 3 THR H 1 3 THR MG 3.400 . 5.000 2.797 1.721 3.987 0.079 16 0 "[ . 1 . 2 ]" 1
4 1 3 THR H 1 4 THR H 3.400 . 5.000 4.328 2.911 4.588 . 0 0 "[ . 1 . 2 ]" 1
5 1 3 THR HA 1 3 THR MG 3.400 . 5.000 2.616 2.126 3.193 . 0 0 "[ . 1 . 2 ]" 1
6 1 3 THR HA 1 4 THR H 2.400 . 3.000 2.311 2.148 2.720 . 0 0 "[ . 1 . 2 ]" 1
7 1 3 THR HA 2 1 A2G HN2 3.400 . 5.000 4.649 4.209 5.001 0.001 19 0 "[ . 1 . 2 ]" 1
8 1 3 THR HB 1 4 THR H 3.400 . 5.000 3.532 1.969 4.338 . 0 0 "[ . 1 . 2 ]" 1
9 1 3 THR MG 1 4 THR H 3.400 . 5.000 2.749 1.830 3.338 . 0 0 "[ . 1 . 2 ]" 1
10 1 4 THR H 1 4 THR HB 3.400 . 5.000 3.684 3.483 3.868 . 0 0 "[ . 1 . 2 ]" 1
11 1 4 THR H 1 5 THR H 3.400 . 5.000 4.425 4.310 4.485 . 0 0 "[ . 1 . 2 ]" 1
12 1 4 THR H 2 1 A2G H1 3.400 . 5.000 4.242 3.997 4.427 . 0 0 "[ . 1 . 2 ]" 1
13 1 4 THR H 2 1 A2G H5 3.400 . 5.000 4.164 3.693 4.570 . 0 0 "[ . 1 . 2 ]" 1
14 1 4 THR H 2 1 A2G HN2 3.400 . 5.000 2.985 2.717 3.240 . 0 0 "[ . 1 . 2 ]" 1
15 1 4 THR HA 1 4 THR HB 2.900 . 4.000 2.597 2.456 2.707 . 0 0 "[ . 1 . 2 ]" 1
16 1 4 THR HA 1 4 THR MG 3.400 . 5.000 2.204 2.163 2.291 . 0 0 "[ . 1 . 2 ]" 1
17 1 4 THR HA 1 5 THR H 2.400 . 3.000 2.556 2.242 2.753 . 0 0 "[ . 1 . 2 ]" 1
18 1 4 THR HB 1 5 THR H 2.900 . 4.000 2.160 1.790 3.015 0.010 6 0 "[ . 1 . 2 ]" 1
19 1 4 THR HB 2 1 A2G H1 2.400 . 3.000 2.122 1.958 2.189 . 0 0 "[ . 1 . 2 ]" 1
20 1 4 THR HB 2 1 A2G H5 3.400 . 5.000 3.591 3.293 4.214 . 0 0 "[ . 1 . 2 ]" 1
21 1 4 THR HB 2 1 A2G HN2 3.400 . 5.000 4.065 3.288 4.368 . 0 0 "[ . 1 . 2 ]" 1
22 1 4 THR MG 1 5 THR H 3.400 . 5.000 3.315 2.970 3.747 . 0 0 "[ . 1 . 2 ]" 1
23 1 4 THR MG 2 1 A2G H1 3.400 . 5.000 3.205 2.653 3.509 . 0 0 "[ . 1 . 2 ]" 1
24 1 4 THR MG 2 1 A2G H5 3.400 . 5.000 2.109 2.057 2.891 . 0 0 "[ . 1 . 2 ]" 1
25 1 5 THR H 1 5 THR HB 3.400 . 5.000 3.510 3.349 3.641 . 0 0 "[ . 1 . 2 ]" 1
26 1 5 THR H 1 5 THR MG 3.400 . 5.000 3.002 2.589 3.341 . 0 0 "[ . 1 . 2 ]" 1
27 1 5 THR H 1 6 PRO QD 3.400 . 5.000 4.342 4.327 4.365 . 0 0 "[ . 1 . 2 ]" 1
28 1 5 THR H 2 1 A2G H1 3.400 . 5.000 3.555 2.988 4.940 . 0 0 "[ . 1 . 2 ]" 1
29 1 5 THR HA 1 5 THR HB 2.900 . 4.000 2.654 2.502 2.786 . 0 0 "[ . 1 . 2 ]" 1
30 1 5 THR HA 1 5 THR MG 3.400 . 5.000 2.166 2.099 2.253 . 0 0 "[ . 1 . 2 ]" 1
31 1 5 THR HA 1 6 PRO QD 2.900 . 4.000 2.019 1.903 2.084 . 0 0 "[ . 1 . 2 ]" 1
32 1 5 THR HB 1 6 PRO QD 2.900 . 4.000 2.245 2.166 2.531 . 0 0 "[ . 1 . 2 ]" 1
33 1 5 THR MG 1 6 PRO QD 3.400 . 5.000 2.401 2.010 3.019 . 0 0 "[ . 1 . 2 ]" 1
34 1 6 PRO HA 1 6 PRO QD 3.400 . 5.000 3.157 3.079 3.489 . 0 0 "[ . 1 . 2 ]" 1
35 1 6 PRO HA 1 7 LEU H 2.400 . 3.000 2.297 2.168 3.094 0.094 6 0 "[ . 1 . 2 ]" 1
36 1 6 PRO HB2 1 6 PRO QD 3.400 . 5.000 3.451 3.126 3.517 . 0 0 "[ . 1 . 2 ]" 1
37 1 6 PRO HB2 1 7 LEU H 3.400 . 5.000 3.902 2.926 4.313 . 0 0 "[ . 1 . 2 ]" 1
38 1 6 PRO HB3 1 6 PRO QD 3.400 . 5.000 3.187 3.112 3.513 . 0 0 "[ . 1 . 2 ]" 1
39 1 6 PRO HB3 1 7 LEU H 3.400 . 5.000 4.011 3.155 4.668 . 0 0 "[ . 1 . 2 ]" 1
40 1 7 LEU H 1 7 LEU HB2 3.400 . 5.000 3.001 2.087 3.596 . 0 0 "[ . 1 . 2 ]" 1
41 1 7 LEU H 1 7 LEU HB3 3.400 . 5.000 3.044 2.510 3.615 . 0 0 "[ . 1 . 2 ]" 1
42 1 7 LEU H 1 7 LEU HG 3.400 . 5.000 3.864 1.997 4.704 . 0 0 "[ . 1 . 2 ]" 1
43 1 7 LEU H 1 8 LYS H 3.400 . 5.000 4.168 2.786 4.636 . 0 0 "[ . 1 . 2 ]" 1
44 1 7 LEU HA 1 7 LEU MD1 3.400 . 5.000 2.765 2.060 4.096 . 0 0 "[ . 1 . 2 ]" 1
45 1 7 LEU HA 1 7 LEU MD2 3.400 . 5.000 3.663 2.137 3.999 . 0 0 "[ . 1 . 2 ]" 1
46 1 7 LEU HA 1 7 LEU HG 3.400 . 5.000 2.837 2.164 3.631 . 0 0 "[ . 1 . 2 ]" 1
47 1 7 LEU HA 1 8 LYS H 2.400 . 3.000 2.581 2.153 3.115 0.115 19 0 "[ . 1 . 2 ]" 1
48 1 7 LEU QD 1 8 LYS H 3.400 . 5.000 2.886 1.934 3.757 . 0 0 "[ . 1 . 2 ]" 1
49 1 7 LEU HG 1 8 LYS H 3.400 . 5.000 2.925 1.786 4.689 0.014 15 0 "[ . 1 . 2 ]" 1
50 1 7 LEU HG 1 8 LYS HB3 3.400 . 5.000 4.320 3.280 5.030 0.030 19 0 "[ . 1 . 2 ]" 1
51 1 8 LYS H 1 8 LYS HB2 3.400 . 5.000 3.256 2.113 4.023 . 0 0 "[ . 1 . 2 ]" 1
52 1 8 LYS H 1 8 LYS HB3 3.400 . 5.000 3.169 2.398 3.942 . 0 0 "[ . 1 . 2 ]" 1
53 1 8 LYS H 1 9 NH2 HN1 3.400 . 5.000 4.003 1.974 5.000 . 0 0 "[ . 1 . 2 ]" 1
54 1 8 LYS H 1 9 NH2 HN2 3.400 . 5.000 3.992 2.188 4.999 . 0 0 "[ . 1 . 2 ]" 1
55 1 8 LYS HA 1 9 NH2 HN1 3.400 . 5.000 3.310 2.253 4.044 . 0 0 "[ . 1 . 2 ]" 1
56 1 8 LYS HA 1 9 NH2 HN2 3.400 . 5.000 3.439 2.575 4.014 . 0 0 "[ . 1 . 2 ]" 1
57 2 1 A2G H1 2 1 A2G H2 2.400 . 3.000 2.458 2.451 2.459 . 0 0 "[ . 1 . 2 ]" 1
58 2 1 A2G H1 2 1 A2G H3 3.400 . 5.000 3.743 3.730 3.747 . 0 0 "[ . 1 . 2 ]" 1
59 2 1 A2G H1 2 1 A2G HN2 3.400 . 5.000 3.057 3.017 3.123 . 0 0 "[ . 1 . 2 ]" 1
60 2 1 A2G H14 2 1 A2G H5 3.400 . 5.000 2.568 2.405 2.763 . 0 0 "[ . 1 . 2 ]" 1
61 2 1 A2G H2 2 1 A2G HN2 3.400 . 5.000 2.961 2.960 2.963 . 0 0 "[ . 1 . 2 ]" 1
62 2 1 A2G H3 2 1 A2G HN2 3.400 . 5.000 2.580 2.533 2.609 . 0 0 "[ . 1 . 2 ]" 1
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 8:58:57 PM GMT (wattos1)