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 |
|
|
571389 |
2m35   |
18945 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m35
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 9
_Distance_constraint_stats_list.Viol_count 179
_Distance_constraint_stats_list.Viol_total 985.344
_Distance_constraint_stats_list.Viol_max 0.618
_Distance_constraint_stats_list.Viol_rms 0.2251
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2737
_Distance_constraint_stats_list.Viol_average_violations_only 0.2752
_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 9 CYS 22.825 0.618 14 20 [*************+****-*]
1 19 CYS 12.939 0.410 18 0 "[ . 1 . 2]"
1 22 CYS 13.503 0.603 11 19 "[**********+**-* ****]"
1 35 CYS 12.939 0.410 18 0 "[ . 1 . 2]"
1 36 CYS 22.825 0.618 14 20 [*************+****-*]
1 45 CYS 13.503 0.603 11 19 "[**********+**-* ****]"
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 9 CYS CB 1 36 CYS SG . . 2.900 3.509 3.505 3.518 0.618 14 20 [***-*********+******] 1
2 1 9 CYS SG 1 36 CYS CB . . 2.900 3.365 3.307 3.431 0.531 1 4 "[+ . 1 . * -*]" 1
3 1 9 CYS SG 1 36 CYS SG . . 1.980 2.047 1.983 2.123 0.143 1 0 "[ . 1 . 2]" 1
4 1 19 CYS CB 1 35 CYS SG . . 2.900 3.276 3.258 3.310 0.410 18 0 "[ . 1 . 2]" 1
5 1 19 CYS SG 1 35 CYS CB . . 2.900 3.027 3.018 3.044 0.144 16 0 "[ . 1 . 2]" 1
6 1 19 CYS SG 1 35 CYS SG . . 1.980 2.124 2.121 2.126 0.146 1 0 "[ . 1 . 2]" 1
7 1 22 CYS CB 1 45 CYS SG . . 2.900 2.959 2.928 3.081 0.181 13 0 "[ . 1 . 2]" 1
8 1 22 CYS SG 1 45 CYS CB . . 2.900 3.487 3.327 3.503 0.603 11 19 "[**********+**-* ****]" 1
9 1 22 CYS SG 1 45 CYS SG . . 1.980 2.009 1.980 2.084 0.104 6 0 "[ . 1 . 2]" 1
stop_
save_
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