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 |
|
|
589271 |
2n0i   |
26538 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n0i
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 26
_Distance_constraint_stats_list.Viol_count 36
_Distance_constraint_stats_list.Viol_total 23.447
_Distance_constraint_stats_list.Viol_max 0.085
_Distance_constraint_stats_list.Viol_rms 0.0137
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0040
_Distance_constraint_stats_list.Viol_average_violations_only 0.0434
_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 1 HIS 0.000 0.000 . 0 "[ . 1 .]"
1 3 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 4 GLY 0.235 0.085 9 0 "[ . 1 .]"
1 6 PHE 0.235 0.085 9 0 "[ . 1 .]"
1 7 THR 0.407 0.071 12 0 "[ . 1 .]"
1 8 SER 0.989 0.071 12 0 "[ . 1 .]"
1 9 ASP 0.922 0.064 14 0 "[ . 1 .]"
1 10 PHE 0.339 0.057 9 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 1 HIS HA 1 3 GLU H 0.000 . 5.000 4.013 3.109 4.469 . 0 0 "[ . 1 .]" 1
2 1 3 GLU HA 1 4 GLY H 0.000 . 2.700 2.158 2.108 2.198 . 0 0 "[ . 1 .]" 1
3 1 3 GLU H 1 4 GLY H 0.000 . 5.000 4.298 4.218 4.355 . 0 0 "[ . 1 .]" 1
4 1 3 GLU HB3 1 4 GLY H 0.000 . 5.000 4.210 3.768 4.466 . 0 0 "[ . 1 .]" 1
5 1 3 GLU HB2 1 4 GLY H 0.000 . 5.000 4.270 3.686 4.556 . 0 0 "[ . 1 .]" 1
6 1 4 GLY HA3 1 6 PHE H 0.000 . 5.000 4.668 3.763 5.085 0.085 9 0 "[ . 1 .]" 1
7 1 4 GLY H 1 6 PHE H 0.000 . 6.000 3.943 2.898 5.605 . 0 0 "[ . 1 .]" 1
8 1 6 PHE H 1 7 THR H 0.000 . 3.500 2.794 2.516 3.037 . 0 0 "[ . 1 .]" 1
9 1 6 PHE HB3 1 7 THR H 0.000 . 6.000 3.275 2.362 4.127 . 0 0 "[ . 1 .]" 1
10 1 6 PHE HB2 1 7 THR H 0.000 . 6.000 3.573 2.679 4.033 . 0 0 "[ . 1 .]" 1
11 1 6 PHE H 1 8 SER H 0.000 . 6.000 4.425 4.093 4.627 . 0 0 "[ . 1 .]" 1
12 1 7 THR HA 1 8 SER H 0.000 . 3.500 3.346 2.796 3.571 0.071 12 0 "[ . 1 .]" 1
13 1 7 THR HA 1 9 ASP H 0.000 . 6.000 4.034 3.490 4.521 . 0 0 "[ . 1 .]" 1
14 1 7 THR HA 1 10 PHE H 0.000 . 5.000 3.799 3.044 4.699 . 0 0 "[ . 1 .]" 1
15 1 7 THR H 1 8 SER H 0.000 . 3.500 2.869 2.494 3.218 . 0 0 "[ . 1 .]" 1
16 1 7 THR HB 1 8 SER H 0.000 . 6.000 3.650 2.469 4.465 . 0 0 "[ . 1 .]" 1
17 1 7 THR HA 1 10 PHE QB 0.000 . 6.000 3.482 2.019 4.713 . 0 0 "[ . 1 .]" 1
18 1 8 SER HA 1 9 ASP H 0.000 . 3.500 3.538 3.490 3.564 0.064 14 0 "[ . 1 .]" 1
19 1 8 SER HA 1 10 PHE H 0.000 . 5.000 4.053 3.487 4.706 . 0 0 "[ . 1 .]" 1
20 1 8 SER H 1 9 ASP H 0.000 . 3.500 2.820 2.575 3.053 . 0 0 "[ . 1 .]" 1
21 1 8 SER QB 1 9 ASP H 0.000 . 6.000 2.872 2.422 3.466 . 0 0 "[ . 1 .]" 1
22 1 7 THR H 1 8 SER QB 0.000 . 6.000 4.788 4.408 5.339 . 0 0 "[ . 1 .]" 1
23 1 9 ASP HA 1 10 PHE H 0.000 . 3.500 3.326 2.842 3.557 0.057 9 0 "[ . 1 .]" 1
24 1 9 ASP H 1 10 PHE H 0.000 . 3.500 2.863 2.492 3.214 . 0 0 "[ . 1 .]" 1
25 1 9 ASP HB3 1 10 PHE H 0.000 . 6.000 3.626 2.451 4.642 . 0 0 "[ . 1 .]" 1
26 1 9 ASP HB2 1 10 PHE H 0.000 . 6.000 3.756 2.568 4.650 . 0 0 "[ . 1 .]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 2
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 15.964
_Distance_constraint_stats_list.Viol_max 0.141
_Distance_constraint_stats_list.Viol_rms 0.0488
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0355
_Distance_constraint_stats_list.Viol_average_violations_only 0.0819
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 7 THR 1.064 0.141 12 0 "[ . 1 .]"
1 10 PHE 1.064 0.141 12 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 7 THR O 1 10 PHE H 1.880 . 2.300 2.337 1.886 2.441 0.141 12 0 "[ . 1 .]" 2
2 1 7 THR O 1 10 PHE N 2.880 2.580 3.300 3.001 2.748 3.294 . 0 0 "[ . 1 .]" 2
stop_
save_
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