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 |
|
|
509909 |
2kyq   |
16978 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kyq
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 14
_Distance_constraint_stats_list.Viol_count 278
_Distance_constraint_stats_list.Viol_total 776.388
_Distance_constraint_stats_list.Viol_max 0.306
_Distance_constraint_stats_list.Viol_rms 0.0796
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1386
_Distance_constraint_stats_list.Viol_average_violations_only 0.1396
_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 3 LYS 2.843 0.233 18 0 "[ . 1 . 2]"
1 5 LYS 5.961 0.286 14 0 "[ . 1 . 2]"
1 20 GLN 9.796 0.306 19 0 "[ . 1 . 2]"
1 21 CYS 4.390 0.189 18 0 "[ . 1 . 2]"
1 24 ASP 9.796 0.306 19 0 "[ . 1 . 2]"
1 25 CYS 4.390 0.189 18 0 "[ . 1 . 2]"
1 35 GLU 10.625 0.271 18 0 "[ . 1 . 2]"
1 39 ASP 5.205 0.258 18 0 "[ . 1 . 2]"
1 43 ASN 5.205 0.258 18 0 "[ . 1 . 2]"
1 47 ILE 10.625 0.271 18 0 "[ . 1 . 2]"
1 48 CYS 5.961 0.286 14 0 "[ . 1 . 2]"
1 50 TYR 2.843 0.233 18 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 3 LYS O 1 50 TYR H . . 1.800 1.874 1.787 2.008 0.208 18 0 "[ . 1 . 2]" 1
2 1 3 LYS O 1 50 TYR N . . 2.700 2.768 2.725 2.933 0.233 18 0 "[ . 1 . 2]" 1
3 1 5 LYS O 1 48 CYS H . . 1.800 1.916 1.801 2.013 0.213 18 0 "[ . 1 . 2]" 1
4 1 5 LYS O 1 48 CYS N . . 2.700 2.882 2.739 2.986 0.286 14 0 "[ . 1 . 2]" 1
5 1 20 GLN O 1 24 ASP H . . 1.800 2.027 1.956 2.059 0.259 19 0 "[ . 1 . 2]" 1
6 1 20 GLN O 1 24 ASP N . . 2.700 2.962 2.905 3.006 0.306 19 0 "[ . 1 . 2]" 1
7 1 21 CYS O 1 25 CYS H . . 1.800 1.910 1.822 1.978 0.178 18 0 "[ . 1 . 2]" 1
8 1 21 CYS O 1 25 CYS N . . 2.700 2.809 2.745 2.889 0.189 18 0 "[ . 1 . 2]" 1
9 1 35 GLU H 1 47 ILE O . . 1.800 2.015 1.966 2.071 0.271 18 0 "[ . 1 . 2]" 1
10 1 35 GLU N 1 47 ILE O . . 2.700 2.851 2.747 2.965 0.265 15 0 "[ . 1 . 2]" 1
11 1 35 GLU O 1 47 ILE H . . 1.800 1.936 1.905 1.958 0.158 11 0 "[ . 1 . 2]" 1
12 1 35 GLU O 1 47 ILE N . . 2.700 2.730 2.713 2.749 0.049 17 0 "[ . 1 . 2]" 1
13 1 39 ASP H 1 43 ASN O . . 1.800 1.958 1.856 2.008 0.208 18 0 "[ . 1 . 2]" 1
14 1 39 ASP N 1 43 ASN O . . 2.700 2.803 2.749 2.958 0.258 18 0 "[ . 1 . 2]" 1
stop_
save_
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