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 |
|
|
407093 |
1y0j   |
4423 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1y0j
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 23
_Distance_constraint_stats_list.Viol_count 103
_Distance_constraint_stats_list.Viol_total 129.616
_Distance_constraint_stats_list.Viol_max 0.219
_Distance_constraint_stats_list.Viol_rms 0.0347
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0141
_Distance_constraint_stats_list.Viol_average_violations_only 0.0629
_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 8 VAL 0.519 0.133 19 0 "[ . 1 . 2]"
1 9 ASN 2.839 0.219 19 0 "[ . 1 . 2]"
1 10 CYS 1.083 0.164 8 0 "[ . 1 . 2]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 HIS 0.066 0.059 20 0 "[ . 1 . 2]"
1 27 LEU 1.974 0.216 9 0 "[ . 1 . 2]"
2 16 ILE 1.083 0.164 8 0 "[ . 1 . 2]"
2 23 THR 0.059 0.059 20 0 "[ . 1 . 2]"
2 26 ALA 1.921 0.219 19 0 "[ . 1 . 2]"
2 27 HIS 2.493 0.216 9 0 "[ . 1 . 2]"
2 29 ALA 0.492 0.116 14 0 "[ . 1 . 2]"
2 30 TYR 0.432 0.090 5 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 8 VAL MG2 2 27 HIS H 5.000 4.000 6.000 4.165 3.867 4.754 0.133 19 0 "[ . 1 . 2]" 1
2 1 27 LEU QD 2 27 HIS H 5.000 4.000 6.000 5.857 5.253 6.081 0.081 9 0 "[ . 1 . 2]" 1
3 1 27 LEU MD2 2 30 TYR QE 5.000 . 6.000 4.845 2.823 5.910 . 0 0 "[ . 1 . 2]" 1
4 1 8 VAL MG2 2 30 TYR QE 5.000 . 6.000 3.925 3.494 4.879 . 0 0 "[ . 1 . 2]" 1
5 1 11 GLY HA3 2 16 ILE MG 5.000 . 6.000 3.544 2.772 4.501 . 0 0 "[ . 1 . 2]" 1
6 1 11 GLY HA2 2 16 ILE MG 5.000 . 6.000 4.237 3.886 5.675 . 0 0 "[ . 1 . 2]" 1
7 1 10 CYS HA 2 16 ILE QG 5.000 . 6.000 5.754 4.786 6.084 0.084 7 0 "[ . 1 . 2]" 1
8 1 10 CYS HA 2 16 ILE MG 5.000 . 6.000 5.745 4.592 6.164 0.164 8 0 "[ . 1 . 2]" 1
9 1 8 VAL HA 2 26 ALA MB 5.000 . 6.000 4.096 3.131 4.898 . 0 0 "[ . 1 . 2]" 1
10 1 27 LEU MD2 2 27 HIS H 5.000 . 6.000 6.044 5.466 6.216 0.216 9 0 "[ . 1 . 2]" 1
11 1 25 HIS HE1 2 26 ALA MB 5.000 . 6.000 2.843 1.747 4.792 . 0 0 "[ . 1 . 2]" 1
12 1 25 HIS HE1 2 26 ALA HA 5.000 . 6.000 4.013 2.456 6.007 0.007 18 0 "[ . 1 . 2]" 1
13 1 9 ASN HD22 2 30 TYR QE 5.000 . 6.000 3.634 2.916 4.357 . 0 0 "[ . 1 . 2]" 1
14 1 9 ASN HD21 2 30 TYR QE 5.000 . 6.000 4.419 3.873 5.020 . 0 0 "[ . 1 . 2]" 1
15 1 9 ASN HD21 2 30 TYR HA 5.000 . 6.000 5.952 5.425 6.090 0.090 5 0 "[ . 1 . 2]" 1
16 1 9 ASN HD22 2 30 TYR HA 5.000 . 6.000 4.757 4.210 5.795 . 0 0 "[ . 1 . 2]" 1
17 1 9 ASN HD21 2 26 ALA HA 5.000 . 6.000 6.022 5.368 6.219 0.219 19 0 "[ . 1 . 2]" 1
18 1 9 ASN HD22 2 26 ALA HA 5.000 . 6.000 5.870 4.374 6.091 0.091 19 0 "[ . 1 . 2]" 1
19 1 9 ASN HD21 2 29 ALA MB 5.000 . 6.000 5.938 5.239 6.116 0.116 14 0 "[ . 1 . 2]" 1
20 1 9 ASN HD22 2 29 ALA MB 5.000 . 6.000 5.242 4.511 5.763 . 0 0 "[ . 1 . 2]" 1
21 1 25 HIS HD2 2 23 THR MG 5.000 . 6.000 4.631 2.581 6.059 0.059 20 0 "[ . 1 . 2]" 1
22 1 25 HIS HD2 2 26 ALA MB 5.000 . 6.000 4.400 1.816 5.656 . 0 0 "[ . 1 . 2]" 1
23 1 25 HIS HD2 2 23 THR HA 5.000 . 6.000 4.388 1.735 5.914 . 0 0 "[ . 1 . 2]" 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 4
_Distance_constraint_stats_list.Viol_count 17
_Distance_constraint_stats_list.Viol_total 16.220
_Distance_constraint_stats_list.Viol_max 0.098
_Distance_constraint_stats_list.Viol_rms 0.0237
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0101
_Distance_constraint_stats_list.Viol_average_violations_only 0.0477
_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 8 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 HIS 0.776 0.098 1 0 "[ . 1 . 2]"
1 27 LEU 0.035 0.035 20 0 "[ . 1 . 2]"
2 16 ILE 0.776 0.098 1 0 "[ . 1 . 2]"
2 23 THR 0.776 0.098 1 0 "[ . 1 . 2]"
2 26 ALA 0.035 0.035 20 0 "[ . 1 . 2]"
2 30 TYR 0.035 0.035 20 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 8 VAL HB 2 16 ILE HB 5.000 . 6.000 4.187 3.649 4.706 . 0 0 "[ . 1 . 2]" 2
2 1 8 VAL HA 2 16 ILE HB 5.000 . 6.000 3.966 2.417 5.027 . 0 0 "[ . 1 . 2]" 2
3 1 27 LEU MD2 2 26 ALA H 5.000 . 6.000 5.632 4.812 6.035 0.035 20 0 "[ . 1 . 2]" 2
4 1 25 HIS HE1 2 16 ILE HB 5.000 . 6.000 5.880 3.562 6.098 0.098 1 0 "[ . 1 . 2]" 2
stop_
save_
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