NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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396746 |
1soc   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1soc
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 1
_Distance_constraint_stats_list.Viol_total 0.005
_Distance_constraint_stats_list.Viol_max 0.005
_Distance_constraint_stats_list.Viol_rms 0.0017
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0050
_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 2 CYS 0.000 0.000 . 0 "[ ]"
1 3 PHE 0.000 0.000 . 0 "[ ]"
1 4 DTR 0.000 0.000 . 0 "[ ]"
1 5 LYS 0.000 0.000 . 0 "[ ]"
1 6 THR 0.005 0.005 1 0 "[ ]"
1 7 CYS 0.005 0.005 1 0 "[ ]"
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 2 CYS HA 1 3 PHE H 2.241 . 2.741 2.187 2.187 2.187 . 0 0 "[ ]" 1
2 1 3 PHE H 1 3 PHE HA 2.752 2.252 3.252 3.080 3.080 3.080 . 0 0 "[ ]" 1
3 1 4 DTR HA 1 5 LYS H 2.018 . 2.518 2.153 2.153 2.153 . 0 0 "[ ]" 1
4 1 5 LYS H 1 5 LYS HA 2.611 2.111 3.111 2.989 2.989 2.989 . 0 0 "[ ]" 1
5 1 5 LYS H 1 6 THR H 2.577 2.077 3.077 2.678 2.678 2.678 . 0 0 "[ ]" 1
6 1 6 THR H 1 6 THR HA 2.609 2.109 3.109 3.049 3.049 3.049 . 0 0 "[ ]" 1
7 1 6 THR H 1 7 CYS H 3.400 2.900 3.900 3.905 3.905 3.905 0.005 1 0 "[ ]" 1
8 1 6 THR HA 1 7 CYS H 2.111 . 2.611 2.317 2.317 2.317 . 0 0 "[ ]" 1
9 1 7 CYS H 1 7 CYS HA 2.776 2.276 3.276 3.051 3.051 3.051 . 0 0 "[ ]" 1
stop_
save_
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