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 |
|
|
537119 |
2lhv   |
17868 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lhv
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 31
_Distance_constraint_stats_list.Viol_count 14
_Distance_constraint_stats_list.Viol_total 57.111
_Distance_constraint_stats_list.Viol_max 0.125
_Distance_constraint_stats_list.Viol_rms 0.0066
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0609
_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 . 3 . 4 . 5 . 6 . ]"
1 3 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]"
1 4 THR 0.076 0.076 63 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]"
1 5 THR 0.841 0.125 46 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]"
1 6 PRO 0.777 0.125 46 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]"
1 7 LEU 0.012 0.002 11 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]"
1 8 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]"
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 HB3 2.900 . 4.000 2.264 2.262 2.268 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
2 1 2 PRO HA 1 2 PRO QG 3.400 . 5.600 3.388 3.280 3.415 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
3 1 2 PRO HA 1 3 THR H 3.400 . 5.000 2.710 2.168 3.579 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
4 1 3 THR H 1 3 THR HB 3.400 . 5.000 3.288 2.276 4.016 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
5 1 3 THR H 1 4 THR H 3.400 . 5.000 3.755 1.802 4.650 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
6 1 3 THR HA 1 4 THR H 2.900 . 4.000 2.620 2.145 3.576 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
7 1 3 THR HB 1 4 THR H 3.400 . 5.000 3.631 1.849 4.656 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
8 1 4 THR H 1 4 THR HB 3.400 . 5.000 3.255 2.287 3.960 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
9 1 4 THR H 1 5 THR H 3.400 . 5.000 3.847 2.022 4.581 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
10 1 4 THR HA 1 5 THR H 2.400 . 3.000 2.482 2.145 3.076 0.076 63 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
11 1 4 THR HB 1 5 THR H 3.400 . 5.000 3.826 1.835 4.668 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
12 1 5 THR H 1 5 THR HA 2.900 . 4.000 2.684 2.296 2.904 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
13 1 5 THR H 1 5 THR HB 3.400 . 5.000 3.526 2.280 4.072 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
14 1 5 THR HA 1 6 PRO HD2 2.900 . 4.000 2.856 2.189 4.125 0.125 46 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
15 1 5 THR HA 1 6 PRO HD3 2.900 . 4.000 2.500 1.808 3.645 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
16 1 6 PRO HA 1 6 PRO HB2 2.400 . 3.000 2.882 2.878 2.886 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
17 1 6 PRO HA 1 6 PRO HB3 2.400 . 3.000 2.263 2.260 2.265 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
18 1 6 PRO HA 1 7 LEU H 2.400 . 3.000 2.402 2.164 3.002 0.002 11 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
19 1 6 PRO HB2 1 6 PRO HD2 3.400 . 5.000 3.372 3.244 3.948 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
20 1 6 PRO HB3 1 6 PRO HD2 3.400 . 5.000 3.967 3.948 4.025 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
21 1 6 PRO HB3 1 6 PRO HG2 2.400 . 3.000 2.788 2.759 2.923 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
22 1 6 PRO HB3 1 6 PRO HG3 2.400 . 3.000 2.249 2.239 2.251 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
23 1 6 PRO HD2 1 6 PRO HG2 2.400 . 3.000 2.315 2.297 2.319 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
24 1 6 PRO HD2 1 6 PRO HG3 2.400 . 3.000 2.942 2.734 2.985 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
25 1 7 LEU HA 1 7 LEU HB2 2.400 . 3.000 2.371 2.139 2.796 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
26 1 7 LEU HA 1 7 LEU HB3 2.900 . 4.000 2.728 2.250 3.028 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
27 1 7 LEU HA 1 8 LYS H 2.900 . 4.000 2.765 2.147 3.574 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
28 1 7 LEU HB3 1 7 LEU MD1 3.400 . 5.000 2.793 2.224 3.195 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
29 1 7 LEU HB3 1 7 LEU MD2 3.400 . 5.000 2.358 2.127 3.181 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
30 1 8 LYS HB3 1 8 LYS HG2 2.900 . 4.000 2.532 2.251 3.033 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
31 1 8 LYS QD 1 8 LYS HG2 2.400 . 3.000 2.362 2.169 2.548 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . ]" 1
stop_
save_
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