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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518068 |
2ld5   |
16577 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ld5
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 2
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 39.499
_Distance_constraint_stats_list.Viol_max 0.886
_Distance_constraint_stats_list.Viol_rms 0.2664
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1975
_Distance_constraint_stats_list.Viol_average_violations_only 0.3038
_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 51 ASN 3.950 0.886 8 2 "[ - . + 1]"
3 6 DT 2.488 0.886 8 1 "[ . + 1]"
3 7 DA 1.461 0.740 3 1 "[ + . 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 51 ASN OD1 3 6 DT M7 2.000 . 2.000 2.224 1.836 2.886 0.886 8 1 "[ . + 1]" 1
2 1 51 ASN OD1 3 7 DA H61 2.000 . 2.000 2.074 1.779 2.740 0.740 3 1 "[ + . 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 8
_Distance_constraint_stats_list.Viol_count 80
_Distance_constraint_stats_list.Viol_total 178.150
_Distance_constraint_stats_list.Viol_max 0.561
_Distance_constraint_stats_list.Viol_rms 0.1404
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2227
_Distance_constraint_stats_list.Viol_average_violations_only 0.2227
_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 53 ARG 3.829 0.561 1 1 "[+ . 1]"
1 54 VAL 5.272 0.452 4 0 "[ . 1]"
1 55 LYS 4.182 0.537 8 2 "[ - . + 1]"
1 56 GLU 4.532 0.457 5 0 "[ . 1]"
1 57 LYS 3.829 0.561 1 1 "[+ . 1]"
1 58 LYS 5.272 0.452 4 0 "[ . 1]"
1 59 VAL 4.182 0.537 8 2 "[ - . + 1]"
1 60 ILE 4.532 0.457 5 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 53 ARG O 1 57 LYS N 3.300 3.300 3.300 3.321 3.057 3.733 0.433 1 0 "[ . 1]" 2
2 1 53 ARG O 1 57 LYS H 2.300 2.300 2.300 2.451 2.147 2.861 0.561 1 1 "[+ . 1]" 2
3 1 54 VAL O 1 58 LYS N 3.300 3.300 3.300 3.008 2.848 3.328 0.452 4 0 "[ . 1]" 2
4 1 54 VAL O 1 58 LYS H 2.300 2.300 2.300 2.125 1.915 2.477 0.385 4 0 "[ . 1]" 2
5 1 55 LYS O 1 59 VAL N 3.300 3.300 3.300 3.298 2.972 3.664 0.364 3 0 "[ . 1]" 2
6 1 55 LYS O 1 59 VAL H 2.300 2.300 2.300 2.412 2.026 2.837 0.537 8 2 "[ - . + 1]" 2
7 1 56 GLU O 1 60 ILE N 3.300 3.300 3.300 3.137 2.843 3.620 0.457 5 0 "[ . 1]" 2
8 1 56 GLU O 1 60 ILE H 2.300 2.300 2.300 2.196 1.915 2.734 0.434 8 0 "[ . 1]" 2
stop_
save_
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