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 |
|
|
649498 |
6x7i   |
30757 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6x7i
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 38
_Distance_constraint_stats_list.Viol_count 41
_Distance_constraint_stats_list.Viol_total 14.353
_Distance_constraint_stats_list.Viol_max 0.051
_Distance_constraint_stats_list.Viol_rms 0.0118
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0038
_Distance_constraint_stats_list.Viol_average_violations_only 0.0350
_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 12 GLY 0.475 0.051 7 0 "[ . 1]"
1 13 MET 0.475 0.051 7 0 "[ . 1]"
1 14 THR 0.000 0.000 . 0 "[ . 1]"
1 15 VAL 0.000 0.000 . 0 "[ . 1]"
1 16 ALA 0.000 0.000 . 0 "[ . 1]"
1 17 GLY 0.392 0.042 5 0 "[ . 1]"
1 18 VAL 0.392 0.042 5 0 "[ . 1]"
1 19 VAL 0.001 0.001 3 0 "[ . 1]"
1 20 LEU 0.001 0.001 3 0 "[ . 1]"
1 21 LEU 0.000 0.000 . 0 "[ . 1]"
1 22 GLY 0.394 0.048 8 0 "[ . 1]"
1 23 SER 0.394 0.048 8 0 "[ . 1]"
1 24 LEU 0.173 0.033 6 0 "[ . 1]"
1 25 PHE 0.173 0.033 6 0 "[ . 1]"
1 26 SER 0.000 0.000 . 0 "[ . 1]"
1 27 ARG 0.000 0.000 . 0 "[ . 1]"
1 28 LYS 0.000 0.000 . 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 12 GLY QA 1 13 MET H 3.300 2.800 4.800 2.752 2.749 2.762 0.051 7 0 "[ . 1]" 1
2 1 12 GLY QA 1 15 VAL H 3.300 2.800 4.800 3.252 3.229 3.274 . 0 0 "[ . 1]" 1
3 1 13 MET H 1 14 THR H 2.300 . 2.800 2.649 2.620 2.675 . 0 0 "[ . 1]" 1
4 1 13 MET HA 1 14 THR H 3.300 2.800 4.800 3.610 3.602 3.619 . 0 0 "[ . 1]" 1
5 1 13 MET HA 1 16 ALA H 3.300 2.800 4.800 3.406 3.361 3.466 . 0 0 "[ . 1]" 1
6 1 14 THR H 1 15 VAL H 2.300 . 2.800 2.712 2.699 2.724 . 0 0 "[ . 1]" 1
7 1 14 THR HA 1 15 VAL H 3.300 2.800 4.800 3.634 3.630 3.636 . 0 0 "[ . 1]" 1
8 1 14 THR HA 1 17 GLY H 3.300 2.800 4.800 3.349 3.329 3.368 . 0 0 "[ . 1]" 1
9 1 15 VAL H 1 16 ALA H 2.300 . 2.800 2.745 2.736 2.765 . 0 0 "[ . 1]" 1
10 1 15 VAL HA 1 16 ALA H 3.300 2.800 4.800 3.639 3.637 3.641 . 0 0 "[ . 1]" 1
11 1 15 VAL HA 1 18 VAL H 3.300 2.800 4.800 3.298 3.273 3.446 . 0 0 "[ . 1]" 1
12 1 16 ALA H 1 17 GLY H 2.300 . 2.800 2.698 2.672 2.708 . 0 0 "[ . 1]" 1
13 1 16 ALA HA 1 17 GLY H 3.300 2.800 4.800 3.618 3.608 3.622 . 0 0 "[ . 1]" 1
14 1 16 ALA HA 1 19 VAL H 3.300 2.800 4.800 3.337 3.303 3.370 . 0 0 "[ . 1]" 1
15 1 17 GLY H 1 18 VAL H 2.300 . 2.800 2.706 2.691 2.812 0.012 7 0 "[ . 1]" 1
16 1 17 GLY QA 1 18 VAL H 3.300 2.800 4.800 2.762 2.758 2.784 0.042 5 0 "[ . 1]" 1
17 1 17 GLY QA 1 20 LEU H 3.300 2.800 4.800 3.347 3.294 3.510 . 0 0 "[ . 1]" 1
18 1 18 VAL H 1 19 VAL H 2.300 . 2.800 2.696 2.558 2.715 . 0 0 "[ . 1]" 1
19 1 18 VAL HA 1 19 VAL H 3.300 2.800 4.800 3.626 3.591 3.633 . 0 0 "[ . 1]" 1
20 1 18 VAL HA 1 21 LEU H 3.300 2.800 4.800 3.294 3.055 3.334 . 0 0 "[ . 1]" 1
21 1 19 VAL H 1 20 LEU H 2.300 . 2.800 2.776 2.721 2.801 0.001 3 0 "[ . 1]" 1
22 1 19 VAL HA 1 20 LEU H 3.300 2.800 4.800 3.657 3.650 3.662 . 0 0 "[ . 1]" 1
23 1 19 VAL HA 1 22 GLY H 3.300 2.800 4.800 3.381 3.349 3.421 . 0 0 "[ . 1]" 1
24 1 20 LEU H 1 21 LEU H 2.300 . 2.800 2.735 2.700 2.761 . 0 0 "[ . 1]" 1
25 1 20 LEU HA 1 21 LEU H 3.300 2.800 4.800 3.624 3.614 3.634 . 0 0 "[ . 1]" 1
26 1 20 LEU HA 1 23 SER H 3.300 2.800 4.800 3.328 3.269 3.383 . 0 0 "[ . 1]" 1
27 1 21 LEU H 1 22 GLY H 2.300 . 2.800 2.586 2.542 2.658 . 0 0 "[ . 1]" 1
28 1 21 LEU HA 1 22 GLY H 3.300 2.800 4.800 3.615 3.608 3.623 . 0 0 "[ . 1]" 1
29 1 21 LEU HA 1 24 LEU H 3.300 2.800 4.800 3.283 3.218 3.388 . 0 0 "[ . 1]" 1
30 1 22 GLY H 1 23 SER H 2.300 . 2.800 2.699 2.684 2.712 . 0 0 "[ . 1]" 1
31 1 22 GLY QA 1 23 SER H 3.300 2.800 4.800 2.761 2.752 2.769 0.048 8 0 "[ . 1]" 1
32 1 22 GLY QA 1 25 PHE H 3.300 2.800 4.800 3.240 3.182 3.325 . 0 0 "[ . 1]" 1
33 1 23 SER H 1 24 LEU H 2.300 . 2.800 2.689 2.651 2.722 . 0 0 "[ . 1]" 1
34 1 23 SER HA 1 24 LEU H 3.300 2.800 4.800 3.625 3.617 3.637 . 0 0 "[ . 1]" 1
35 1 24 LEU H 1 25 PHE H 2.300 . 2.800 2.811 2.736 2.833 0.033 6 0 "[ . 1]" 1
36 1 24 LEU HA 1 25 PHE H 3.300 2.800 4.800 3.638 3.609 3.648 . 0 0 "[ . 1]" 1
37 1 25 PHE HA 1 26 SER H 3.300 2.800 4.800 3.613 3.603 3.630 . 0 0 "[ . 1]" 1
38 1 27 ARG HA 1 28 LYS H 3.300 2.800 4.800 3.613 3.605 3.624 . 0 0 "[ . 1]" 1
stop_
save_
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