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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537281 |
2lhy   |
17871 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lhy
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 59
_Distance_constraint_stats_list.Viol_count 70
_Distance_constraint_stats_list.Viol_total 255.401
_Distance_constraint_stats_list.Viol_max 0.972
_Distance_constraint_stats_list.Viol_rms 0.0395
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0051
_Distance_constraint_stats_list.Viol_average_violations_only 0.1258
_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 3.924 0.972 6 2 "[ .+ 1 - . 2 . ]"
1 3 THR 0.896 0.214 19 0 "[ . 1 . 2 . ]"
1 4 THR 1.356 0.214 19 0 "[ . 1 . 2 . ]"
1 5 THR 2.564 0.212 19 0 "[ . 1 . 2 . ]"
1 6 PRO 2.190 0.180 5 0 "[ . 1 . 2 . ]"
1 7 LEU 1.313 0.248 11 0 "[ . 1 . 2 . ]"
1 8 LYS 1.313 0.248 11 0 "[ . 1 . 2 . ]"
2 1 A2G 3.978 0.972 6 2 "[ .+ 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 2 PRO QG 3.400 . 5.000 3.301 3.278 3.412 . 0 0 "[ . 1 . 2 . ]" 1
2 1 2 PRO HA 1 3 THR H 2.400 . 3.000 2.493 2.169 3.003 0.003 7 0 "[ . 1 . 2 . ]" 1
3 1 2 PRO HA 2 1 A2G HN2 3.400 . 5.000 4.914 4.172 5.972 0.972 6 2 "[ .+ 1 - . 2 . ]" 1
4 1 3 THR H 1 3 THR HB 3.400 . 5.000 3.707 3.536 3.912 . 0 0 "[ . 1 . 2 . ]" 1
5 1 3 THR H 1 3 THR MG 3.400 . 5.000 2.932 2.467 3.404 . 0 0 "[ . 1 . 2 . ]" 1
6 1 3 THR H 1 4 THR H 3.400 . 5.000 4.317 3.648 4.540 . 0 0 "[ . 1 . 2 . ]" 1
7 1 3 THR H 2 1 A2G H1 3.400 . 5.000 4.245 4.006 4.511 . 0 0 "[ . 1 . 2 . ]" 1
8 1 3 THR H 2 1 A2G H3 3.400 . 5.000 3.345 2.779 3.936 . 0 0 "[ . 1 . 2 . ]" 1
9 1 3 THR H 2 1 A2G H5 3.400 . 5.000 4.128 3.655 4.664 . 0 0 "[ . 1 . 2 . ]" 1
10 1 3 THR H 2 1 A2G HN2 3.400 . 5.000 2.854 2.469 3.160 . 0 0 "[ . 1 . 2 . ]" 1
11 1 3 THR HA 1 3 THR MG 3.400 . 5.000 2.264 2.203 2.386 . 0 0 "[ . 1 . 2 . ]" 1
12 1 3 THR HA 1 4 THR H 2.400 . 3.000 2.577 2.207 3.211 0.211 19 0 "[ . 1 . 2 . ]" 1
13 1 3 THR HA 2 1 A2G HN2 3.400 . 5.000 4.514 4.203 5.024 0.024 19 0 "[ . 1 . 2 . ]" 1
14 1 3 THR HB 1 4 THR H 2.900 . 4.000 2.298 1.586 4.019 0.214 19 0 "[ . 1 . 2 . ]" 1
15 1 3 THR HB 2 1 A2G H1 2.900 . 4.000 1.969 1.871 2.090 . 0 0 "[ . 1 . 2 . ]" 1
16 1 3 THR HB 2 1 A2G HN2 3.400 . 5.000 3.874 3.229 4.204 . 0 0 "[ . 1 . 2 . ]" 1
17 1 3 THR MG 1 4 THR H 3.400 . 5.000 3.508 3.176 4.186 . 0 0 "[ . 1 . 2 . ]" 1
18 1 3 THR MG 2 1 A2G H1 3.400 . 5.000 3.259 2.852 3.459 . 0 0 "[ . 1 . 2 . ]" 1
19 1 3 THR MG 2 1 A2G H5 3.400 . 5.000 2.482 2.054 2.917 . 0 0 "[ . 1 . 2 . ]" 1
20 1 4 THR H 1 4 THR HB 3.400 . 5.000 3.067 2.694 3.624 . 0 0 "[ . 1 . 2 . ]" 1
21 1 4 THR H 1 4 THR MG 3.400 . 5.000 2.854 1.722 3.988 0.078 28 0 "[ . 1 . 2 . ]" 1
22 1 4 THR H 1 5 THR H 3.400 . 5.000 4.413 4.057 4.596 . 0 0 "[ . 1 . 2 . ]" 1
23 1 4 THR H 2 1 A2G H1 3.400 . 5.000 3.239 1.761 4.901 0.039 19 0 "[ . 1 . 2 . ]" 1
24 1 4 THR HA 1 4 THR HB 2.900 . 4.000 2.690 2.250 3.025 . 0 0 "[ . 1 . 2 . ]" 1
25 1 4 THR HA 1 4 THR MG 3.400 . 5.000 2.669 2.118 3.195 . 0 0 "[ . 1 . 2 . ]" 1
26 1 4 THR HA 1 5 THR H 2.400 . 3.000 2.595 2.176 3.066 0.066 11 0 "[ . 1 . 2 . ]" 1
27 1 4 THR HA 2 1 A2G HN2 3.400 . 5.000 3.925 3.439 4.438 . 0 0 "[ . 1 . 2 . ]" 1
28 1 4 THR HB 1 5 THR H 3.400 . 5.000 3.111 1.843 3.891 . 0 0 "[ . 1 . 2 . ]" 1
29 1 4 THR MG 1 5 THR H 3.400 . 5.000 2.555 1.588 3.860 0.212 19 0 "[ . 1 . 2 . ]" 1
30 1 5 THR H 1 5 THR HB 3.400 . 5.000 3.492 3.313 3.903 . 0 0 "[ . 1 . 2 . ]" 1
31 1 5 THR H 1 5 THR MG 3.400 . 5.000 2.995 2.406 3.696 . 0 0 "[ . 1 . 2 . ]" 1
32 1 5 THR HA 1 5 THR HB 2.900 . 4.000 2.678 2.499 2.796 . 0 0 "[ . 1 . 2 . ]" 1
33 1 5 THR HA 1 5 THR MG 3.400 . 5.000 2.170 2.112 2.262 . 0 0 "[ . 1 . 2 . ]" 1
34 1 5 THR HA 1 6 PRO HD2 2.400 . 3.000 2.921 2.099 3.180 0.180 5 0 "[ . 1 . 2 . ]" 1
35 1 5 THR HA 1 6 PRO HD3 2.400 . 3.000 2.035 1.864 2.483 . 0 0 "[ . 1 . 2 . ]" 1
36 1 5 THR HA 1 6 PRO QG 3.400 . 5.000 3.791 3.709 3.934 . 0 0 "[ . 1 . 2 . ]" 1
37 1 5 THR HB 1 6 PRO HD2 3.400 . 5.000 2.242 2.082 2.426 . 0 0 "[ . 1 . 2 . ]" 1
38 1 5 THR HB 1 6 PRO HD3 2.900 . 4.000 3.099 2.672 3.790 . 0 0 "[ . 1 . 2 . ]" 1
39 1 5 THR MG 1 6 PRO HD2 3.400 . 5.000 2.727 2.273 3.516 . 0 0 "[ . 1 . 2 . ]" 1
40 1 5 THR MG 1 6 PRO HD3 3.400 . 5.000 2.727 2.115 4.120 . 0 0 "[ . 1 . 2 . ]" 1
41 1 6 PRO HA 1 6 PRO HB3 2.400 . 3.000 2.263 2.257 2.266 . 0 0 "[ . 1 . 2 . ]" 1
42 1 6 PRO HA 1 6 PRO QG 3.400 . 5.000 3.305 3.275 3.413 . 0 0 "[ . 1 . 2 . ]" 1
43 1 6 PRO HA 1 7 LEU H 2.400 . 3.000 2.291 2.168 2.871 . 0 0 "[ . 1 . 2 . ]" 1
44 1 6 PRO HB2 1 6 PRO HG2 2.400 . 3.000 2.252 2.241 2.259 . 0 0 "[ . 1 . 2 . ]" 1
45 1 6 PRO HB2 1 6 PRO HG3 2.900 . 4.000 2.897 2.769 2.934 . 0 0 "[ . 1 . 2 . ]" 1
46 1 6 PRO HB2 1 7 LEU H 3.400 . 5.000 3.848 3.020 4.338 . 0 0 "[ . 1 . 2 . ]" 1
47 1 6 PRO HB3 1 7 LEU H 3.400 . 5.000 3.951 3.197 4.689 . 0 0 "[ . 1 . 2 . ]" 1
48 1 7 LEU H 1 7 LEU HB2 2.900 . 4.000 2.756 2.077 3.897 . 0 0 "[ . 1 . 2 . ]" 1
49 1 7 LEU H 1 7 LEU HB3 3.400 . 5.000 3.329 2.230 3.872 . 0 0 "[ . 1 . 2 . ]" 1
50 1 7 LEU H 1 8 LYS H 3.400 . 5.000 4.286 2.942 4.648 . 0 0 "[ . 1 . 2 . ]" 1
51 1 7 LEU HA 1 7 LEU HB3 2.900 . 4.000 2.741 2.281 3.023 . 0 0 "[ . 1 . 2 . ]" 1
52 1 7 LEU HA 1 7 LEU MD1 3.400 . 5.000 3.129 2.034 4.125 . 0 0 "[ . 1 . 2 . ]" 1
53 1 7 LEU HA 1 7 LEU MD2 3.400 . 5.000 2.862 1.985 4.120 . 0 0 "[ . 1 . 2 . ]" 1
54 1 7 LEU HA 1 8 LYS H 2.400 . 3.000 2.437 2.150 3.217 0.217 13 0 "[ . 1 . 2 . ]" 1
55 1 7 LEU QD 1 8 LYS H 3.400 . 5.000 2.762 1.552 3.824 0.248 11 0 "[ . 1 . 2 . ]" 1
56 1 7 LEU HG 1 8 LYS H 3.400 . 5.000 3.950 1.794 5.131 0.131 17 0 "[ . 1 . 2 . ]" 1
57 1 8 LYS H 1 8 LYS HB2 3.400 . 5.000 2.954 2.084 3.993 . 0 0 "[ . 1 . 2 . ]" 1
58 1 8 LYS H 1 8 LYS HB3 3.400 . 5.000 3.466 2.590 3.932 . 0 0 "[ . 1 . 2 . ]" 1
59 2 1 A2G H1 2 1 A2G HN2 3.400 . 5.000 3.071 3.009 3.120 . 0 0 "[ . 1 . 2 . ]" 1
stop_
save_
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