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 |
|
|
642008 |
6qyv   |
34373 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6qyv
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 21
_Distance_constraint_stats_list.Viol_count 110
_Distance_constraint_stats_list.Viol_total 333.492
_Distance_constraint_stats_list.Viol_max 1.479
_Distance_constraint_stats_list.Viol_rms 0.2221
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0706
_Distance_constraint_stats_list.Viol_average_violations_only 0.2021
_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 1 PHE 15.783 1.479 6 11 "[* **+* *****-.]"
1 2 SER 3.695 1.252 10 3 "[ . * + -.]"
1 3 DAL 0.000 0.000 . 0 "[ . 1 .]"
1 4 LEU 16.698 1.479 6 11 "[* **+* *****-.]"
1 5 ALA 5.369 0.803 12 3 "[* - . 1 + .]"
1 6 LEU 2.311 0.566 3 1 "[ + . 1 .]"
1 7 CYS 0.458 0.086 8 0 "[ . 1 .]"
1 8 ALA 0.152 0.086 8 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 1 PHE HA 1 2 SER H 2.700 2.200 3.200 2.202 2.163 2.360 0.037 2 0 "[ . 1 .]" 1
2 1 1 PHE HB2 1 2 SER H 3.900 3.100 4.700 4.056 2.978 4.639 0.122 3 0 "[ . 1 .]" 1
3 1 1 PHE HB3 1 2 SER H 3.700 3.000 4.400 3.953 2.869 4.423 0.131 1 0 "[ . 1 .]" 1
4 1 1 PHE QD 1 2 SER H 4.600 3.700 5.500 3.734 2.448 4.442 1.252 10 3 "[ . * + -.]" 1
5 1 1 PHE QD 1 4 LEU QD 4.400 3.500 5.300 2.694 2.021 3.221 1.479 6 11 "[* **+* *****-.]" 1
6 1 2 SER QB 1 3 DAL HA 4.400 3.500 5.300 4.240 3.773 4.666 . 0 0 "[ . 1 .]" 1
7 1 4 LEU H 1 5 ALA H 3.300 2.600 4.000 2.554 2.504 2.680 0.096 13 0 "[ . 1 .]" 1
8 1 4 LEU H 1 6 LEU HA 4.500 3.600 5.400 5.433 5.315 5.477 0.077 13 0 "[ . 1 .]" 1
9 1 4 LEU H 1 7 CYS H 4.400 3.500 5.300 3.762 3.433 4.238 0.067 13 0 "[ . 1 .]" 1
10 1 4 LEU HA 1 5 ALA H 3.300 2.600 4.000 3.569 3.536 3.578 . 0 0 "[ . 1 .]" 1
11 1 4 LEU HA 1 5 ALA MB 4.300 3.400 5.200 4.395 4.330 4.454 . 0 0 "[ . 1 .]" 1
12 1 4 LEU HB2 1 5 ALA H 3.200 2.600 3.800 2.811 2.521 3.883 0.083 3 0 "[ . 1 .]" 1
13 1 4 LEU HB3 1 5 ALA H 3.200 2.600 3.800 2.687 2.490 3.718 0.110 7 0 "[ . 1 .]" 1
14 1 4 LEU QD 1 5 ALA H 4.300 3.400 5.200 3.563 2.597 3.961 0.803 12 2 "[- . 1 + .]" 1
15 1 5 ALA MB 1 6 LEU H 3.400 2.700 4.100 2.901 2.134 3.427 0.566 3 1 "[ + . 1 .]" 1
16 1 6 LEU H 1 7 CYS H 3.300 2.600 4.000 2.865 2.569 3.194 0.031 4 0 "[ . 1 .]" 1
17 1 6 LEU HA 1 7 CYS H 3.100 2.500 3.700 2.653 2.464 3.551 0.036 14 0 "[ . 1 .]" 1
18 1 7 CYS H 1 8 ALA H 3.100 2.500 3.700 2.598 2.414 2.950 0.086 8 0 "[ . 1 .]" 1
19 1 7 CYS HA 1 8 ALA H 3.000 2.400 3.600 3.460 3.042 3.594 . 0 0 "[ . 1 .]" 1
20 1 7 CYS HB2 1 8 ALA H 3.400 2.700 4.100 3.203 2.713 4.071 . 0 0 "[ . 1 .]" 1
21 1 7 CYS HB3 1 8 ALA H 3.500 2.800 4.200 3.809 3.004 4.209 0.009 2 0 "[ . 1 .]" 1
stop_
save_
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