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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393493 |
1qq3   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qq3
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 13
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.004
_Distance_constraint_stats_list.Viol_max 0.004
_Distance_constraint_stats_list.Viol_rms 0.0010
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0036
_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 LEU 0.000 0.000 . 0 "[ ]"
1 6 ASN 0.000 0.000 . 0 "[ ]"
1 7 MET 0.000 0.000 . 0 "[ ]"
1 8 GLU 0.000 0.000 . 0 "[ ]"
1 40 ALA 0.000 0.000 . 0 "[ ]"
1 65 PHE 0.000 0.000 . 0 "[ ]"
1 99 ASN 0.000 0.000 . 0 "[ ]"
1 102 HIS 0.004 0.004 1 0 "[ ]"
1 106 ARG 0.000 0.000 . 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 3 LEU MD1 1 7 MET ME . . 5.000 1.937 1.937 1.937 . 0 0 "[ ]" 1
2 1 3 LEU MD1 1 7 MET HG2 . . 5.000 2.363 2.363 2.363 . 0 0 "[ ]" 1
3 1 6 ASN H 1 7 MET HG2 . . 5.000 4.102 4.102 4.102 . 0 0 "[ ]" 1
4 1 7 MET H 1 7 MET ME . . 5.000 3.919 3.919 3.919 . 0 0 "[ ]" 1
5 1 7 MET H 1 7 MET HG2 . . 5.000 2.379 2.379 2.379 . 0 0 "[ ]" 1
6 1 7 MET ME 1 40 ALA MB . . 5.000 2.496 2.496 2.496 . 0 0 "[ ]" 1
7 1 7 MET ME 1 65 PHE CG . . 5.000 4.406 4.406 4.406 . 0 0 "[ ]" 1
8 1 7 MET HG2 1 8 GLU H . . 5.000 4.482 4.482 4.482 . 0 0 "[ ]" 1
9 1 7 MET HG2 1 40 ALA MB . . 5.000 4.288 4.288 4.288 . 0 0 "[ ]" 1
10 1 99 ASN HA 1 102 HIS HD1 . . 5.000 3.928 3.928 3.928 . 0 0 "[ ]" 1
11 1 99 ASN HA 1 102 HIS HE1 . . 6.000 5.849 5.849 5.849 . 0 0 "[ ]" 1
12 1 102 HIS HB2 1 102 HIS HD1 . . 3.000 3.004 3.004 3.004 0.004 1 0 "[ ]" 1
13 1 102 HIS HE1 1 106 ARG QG . . 5.000 3.740 3.740 3.740 . 0 0 "[ ]" 1
stop_
save_
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