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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537366 |
2li2   |
17875 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2li2
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 41
_Distance_constraint_stats_list.Viol_count 79
_Distance_constraint_stats_list.Viol_total 504.637
_Distance_constraint_stats_list.Viol_max 0.229
_Distance_constraint_stats_list.Viol_rms 0.0174
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0021
_Distance_constraint_stats_list.Viol_average_violations_only 0.0830
_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 0.007 0.002 22 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]"
1 3 THR 0.313 0.106 4 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]"
1 4 THR 0.890 0.106 4 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]"
1 5 THR 5.259 0.229 29 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]"
1 6 PRO 3.201 0.229 29 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]"
1 7 LEU 0.941 0.227 72 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]"
1 8 LYS 0.053 0.019 14 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]"
2 1 A2G 0.040 0.040 66 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]"
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 2.400 . 3.000 2.378 2.168 3.002 0.002 22 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
2 1 2 PRO HB2 1 2 PRO QD 3.400 . 5.000 3.445 3.081 3.518 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
3 1 2 PRO HB3 1 2 PRO QD 3.400 . 5.000 3.192 3.093 3.519 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
4 1 3 THR H 1 3 THR MG 3.400 . 5.000 3.226 2.559 3.843 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
5 1 3 THR H 1 4 THR H 3.400 . 5.000 3.809 1.694 4.576 0.106 4 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
6 1 3 THR H 2 1 A2G HN2 3.400 . 5.000 2.755 1.760 3.270 0.040 66 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
7 1 3 THR HA 1 3 THR MG 3.400 . 5.000 2.179 2.106 2.280 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
8 1 3 THR HA 1 4 THR H 2.900 . 4.000 2.653 2.135 3.575 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
9 1 3 THR HB 1 4 THR H 3.400 . 5.000 2.887 1.957 4.470 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
10 1 3 THR HB 2 1 A2G H1 3.400 . 5.000 2.147 1.935 2.316 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
11 1 3 THR MG 1 4 THR H 3.400 . 5.000 3.592 2.300 4.305 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
12 1 3 THR MG 2 1 A2G H1 3.400 . 5.000 3.244 2.145 3.653 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
13 1 3 THR MG 2 1 A2G H5 3.400 . 5.000 2.308 2.048 3.528 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
14 1 4 THR H 1 4 THR HB 3.400 . 5.000 3.201 2.314 3.889 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
15 1 4 THR H 1 4 THR MG 3.400 . 5.000 3.048 1.759 3.995 0.041 17 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
16 1 4 THR H 1 5 THR H 3.400 . 5.000 3.967 2.381 4.595 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
17 1 4 THR HA 1 4 THR MG 3.400 . 5.000 2.466 2.130 3.182 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
18 1 4 THR HA 1 5 THR H 2.400 . 3.000 2.401 2.147 3.045 0.045 61 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
19 1 4 THR HB 1 5 THR H 3.400 . 5.000 3.760 1.974 4.668 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
20 1 4 THR MG 1 5 THR H 3.400 . 5.000 3.484 1.707 4.237 0.093 61 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
21 1 5 THR H 1 5 THR HB 3.400 . 5.000 3.356 2.135 3.914 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
22 1 5 THR H 1 5 THR MG 3.400 . 5.000 2.991 1.626 4.032 0.174 2 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
23 1 5 THR HA 1 5 THR HB 2.900 . 4.000 2.635 2.246 3.027 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
24 1 5 THR HA 1 5 THR MG 3.400 . 5.000 2.559 1.989 3.179 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
25 1 5 THR HA 1 6 PRO HD2 2.400 . 3.000 2.276 1.882 3.198 0.198 10 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
26 1 5 THR HA 1 6 PRO HD3 2.400 . 3.000 2.551 1.808 3.229 0.229 29 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
27 1 6 PRO HA 1 7 LEU H 2.400 . 3.000 2.339 2.166 3.227 0.227 72 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
28 1 6 PRO HB2 1 6 PRO HD2 3.400 . 5.000 3.754 3.257 4.000 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
29 1 7 LEU H 1 7 LEU HB2 3.400 . 5.000 2.447 1.716 3.478 0.084 49 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
30 1 7 LEU H 1 8 LYS H 3.400 . 5.000 3.370 1.781 4.624 0.019 14 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
31 1 7 LEU HA 1 7 LEU HG 3.400 . 5.000 2.796 1.988 4.233 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
32 1 7 LEU HA 1 8 LYS H 2.900 . 4.000 2.464 2.093 2.783 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
33 1 7 LEU HB3 1 7 LEU HG 2.400 . 3.000 2.793 2.432 3.034 0.034 42 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
34 1 8 LYS H 1 8 LYS HB3 3.400 . 5.000 3.282 2.337 3.911 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
35 1 8 LYS HB2 1 8 LYS HG2 2.900 . 4.000 2.884 2.456 3.037 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
36 2 1 A2G H1 2 1 A2G H2 2.400 . 3.000 2.469 2.438 2.493 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
37 2 1 A2G H1 2 1 A2G H3 3.400 . 5.000 3.749 3.699 3.777 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
38 2 1 A2G H1 2 1 A2G H5 3.400 . 5.000 3.432 3.417 3.486 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
39 2 1 A2G H1 2 1 A2G HN2 3.400 . 5.000 3.049 2.957 3.103 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
40 2 1 A2G H2 2 1 A2G HN2 3.400 . 5.000 2.961 2.960 2.963 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
41 2 1 A2G H3 2 1 A2G HN2 3.400 . 5.000 2.550 2.512 2.618 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . ]" 1
stop_
save_
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