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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537478 |
2ljy   |
17968 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ljy
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 22
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 1.553
_Distance_constraint_stats_list.Viol_max 0.024
_Distance_constraint_stats_list.Viol_rms 0.0017
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0097
_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 14 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 HIS 0.043 0.024 7 0 "[ . 1 . 2]"
1 45 TYR 0.003 0.003 19 0 "[ . 1 . 2]"
1 48 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 PHE 0.032 0.023 9 0 "[ . 1 . 2]"
2 14 LEU 0.032 0.023 9 0 "[ . 1 . 2]"
2 25 ILE 0.000 0.000 20 0 "[ . 1 . 2]"
2 26 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
2 45 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
2 48 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 49 PHE 0.046 0.024 7 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 14 LEU MD2 2 49 PHE QE 6.000 . 6.000 5.223 4.523 5.884 . 0 0 "[ . 1 . 2]" 1
2 1 25 ILE MD 2 49 PHE QD 6.000 . 6.000 4.247 3.556 5.271 . 0 0 "[ . 1 . 2]" 1
3 1 25 ILE MD 2 49 PHE QE 6.000 . 6.000 2.604 2.077 3.531 . 0 0 "[ . 1 . 2]" 1
4 1 25 ILE MG 2 49 PHE QD 6.000 . 6.000 5.130 4.444 5.995 . 0 0 "[ . 1 . 2]" 1
5 1 25 ILE MG 2 49 PHE QE 6.000 . 6.000 3.853 2.755 4.846 . 0 0 "[ . 1 . 2]" 1
6 1 26 HIS HE1 2 49 PHE QD 6.000 . 6.000 3.615 2.085 5.750 . 0 0 "[ . 1 . 2]" 1
7 1 26 HIS HE1 2 49 PHE QE 6.000 . 6.000 4.457 2.283 6.024 0.024 7 0 "[ . 1 . 2]" 1
8 1 45 TYR QD 2 49 PHE QD 6.000 . 6.000 4.502 3.657 5.906 . 0 0 "[ . 1 . 2]" 1
9 1 45 TYR QE 2 49 PHE QD 6.000 . 6.000 4.798 3.668 6.003 0.003 19 0 "[ . 1 . 2]" 1
10 1 48 ALA MB 2 49 PHE QD 6.000 . 6.000 4.217 3.768 4.628 . 0 0 "[ . 1 . 2]" 1
11 1 48 ALA MB 2 49 PHE QE 6.000 . 6.000 2.629 2.057 3.352 . 0 0 "[ . 1 . 2]" 1
12 1 49 PHE QD 2 25 ILE MD 6.000 . 6.000 4.693 2.825 5.991 . 0 0 "[ . 1 . 2]" 1
13 1 49 PHE QD 2 25 ILE MG 6.000 . 6.000 5.404 3.992 6.000 0.000 20 0 "[ . 1 . 2]" 1
14 1 49 PHE QD 2 26 HIS HE1 6.000 . 6.000 3.878 2.113 5.227 . 0 0 "[ . 1 . 2]" 1
15 1 49 PHE QD 2 45 TYR QD 6.000 . 6.000 4.034 3.002 5.549 . 0 0 "[ . 1 . 2]" 1
16 1 49 PHE QD 2 45 TYR QE 6.000 . 6.000 4.372 2.726 5.910 . 0 0 "[ . 1 . 2]" 1
17 1 49 PHE QD 2 48 ALA MB 6.000 . 6.000 4.441 3.540 5.565 . 0 0 "[ . 1 . 2]" 1
18 1 49 PHE QE 2 14 LEU MD2 6.000 . 6.000 5.362 4.446 6.023 0.023 9 0 "[ . 1 . 2]" 1
19 1 49 PHE QE 2 25 ILE MD 6.000 . 6.000 3.099 2.134 4.209 . 0 0 "[ . 1 . 2]" 1
20 1 49 PHE QE 2 25 ILE MG 6.000 . 6.000 3.956 2.175 4.760 . 0 0 "[ . 1 . 2]" 1
21 1 49 PHE QE 2 26 HIS HE1 6.000 . 6.000 3.887 2.191 5.997 . 0 0 "[ . 1 . 2]" 1
22 1 49 PHE QE 2 48 ALA MB 6.000 . 6.000 2.810 2.165 4.036 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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