NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
397434 |
1sxd   |
5401 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1sxd
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 28
_Distance_constraint_stats_list.Viol_count 66
_Distance_constraint_stats_list.Viol_total 37.789
_Distance_constraint_stats_list.Viol_max 0.125
_Distance_constraint_stats_list.Viol_rms 0.0188
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0069
_Distance_constraint_stats_list.Viol_average_violations_only 0.0409
_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 30 GLN 0.000 0.000 . 0 "[ . 1 ]"
1 31 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 33 HIS 0.000 0.000 . 0 "[ . 1 ]"
1 34 TRP 0.000 0.000 . 0 "[ . 1 ]"
1 35 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 36 VAL 0.475 0.074 12 0 "[ . 1 ]"
1 37 TRP 0.000 0.000 . 0 "[ . 1 ]"
1 38 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 39 MET 0.000 0.000 . 0 "[ . 1 ]"
1 40 LYS 0.475 0.074 12 0 "[ . 1 ]"
1 55 SER 0.000 0.000 . 0 "[ . 1 ]"
1 56 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 59 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 60 CYS 0.000 0.000 . 0 "[ . 1 ]"
1 63 ASN 0.656 0.125 8 0 "[ . 1 ]"
1 67 PHE 0.656 0.125 8 0 "[ . 1 ]"
1 76 ILE 1.267 0.092 10 0 "[ . 1 ]"
1 77 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 78 TRP 0.000 0.000 . 0 "[ . 1 ]"
1 79 SER 0.301 0.065 1 0 "[ . 1 ]"
1 80 HIS 1.267 0.092 10 0 "[ . 1 ]"
1 81 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 82 GLU 0.000 0.000 . 0 "[ . 1 ]"
1 83 LEU 0.301 0.065 1 0 "[ . 1 ]"
1 84 LEU 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 30 GLN O 1 34 TRP H 1.800 . 2.300 1.999 1.929 2.150 . 0 0 "[ . 1 ]" 1
2 1 30 GLN O 1 34 TRP N 2.800 2.400 3.300 2.976 2.919 3.045 . 0 0 "[ . 1 ]" 1
3 1 31 VAL O 1 35 VAL H 1.800 . 2.300 2.174 1.989 2.300 . 0 0 "[ . 1 ]" 1
4 1 31 VAL O 1 35 VAL N 2.800 2.400 3.300 3.127 2.963 3.234 . 0 0 "[ . 1 ]" 1
5 1 33 HIS O 1 37 TRP H 1.800 . 2.300 1.977 1.884 2.186 . 0 0 "[ . 1 ]" 1
6 1 33 HIS O 1 37 TRP N 2.800 2.400 3.300 2.917 2.823 3.093 . 0 0 "[ . 1 ]" 1
7 1 34 TRP O 1 38 VAL H 1.800 . 2.300 1.745 1.685 1.857 . 0 0 "[ . 1 ]" 1
8 1 34 TRP O 1 38 VAL N 2.800 2.400 3.300 2.691 2.622 2.777 . 0 0 "[ . 1 ]" 1
9 1 35 VAL O 1 39 MET H 1.800 . 2.300 2.027 1.813 2.194 . 0 0 "[ . 1 ]" 1
10 1 35 VAL O 1 39 MET N 2.800 2.400 3.300 2.900 2.735 3.039 . 0 0 "[ . 1 ]" 1
11 1 36 VAL O 1 40 LYS H 1.800 . 2.300 2.332 2.269 2.374 0.074 12 0 "[ . 1 ]" 1
12 1 36 VAL O 1 40 LYS N 2.800 2.400 3.300 3.084 3.023 3.132 . 0 0 "[ . 1 ]" 1
13 1 55 SER O 1 59 LEU H 1.800 . 2.300 1.941 1.872 2.096 . 0 0 "[ . 1 ]" 1
14 1 55 SER O 1 59 LEU N 2.800 2.400 3.300 2.904 2.840 3.024 . 0 0 "[ . 1 ]" 1
15 1 56 GLY O 1 60 CYS H 1.800 . 2.300 1.778 1.681 1.848 . 0 0 "[ . 1 ]" 1
16 1 56 GLY O 1 60 CYS N 2.800 2.400 3.300 2.760 2.664 2.834 . 0 0 "[ . 1 ]" 1
17 1 63 ASN O 1 67 PHE H 1.800 . 2.300 2.344 2.272 2.425 0.125 8 0 "[ . 1 ]" 1
18 1 63 ASN O 1 67 PHE N 2.800 2.400 3.300 3.239 3.180 3.317 0.017 8 0 "[ . 1 ]" 1
19 1 76 ILE O 1 80 HIS H 1.800 . 2.300 2.370 2.352 2.392 0.092 10 0 "[ . 1 ]" 1
20 1 76 ILE O 1 80 HIS N 2.800 2.400 3.300 3.321 3.300 3.350 0.050 8 0 "[ . 1 ]" 1
21 1 77 LEU O 1 81 LEU H 1.800 . 2.300 2.149 2.033 2.240 . 0 0 "[ . 1 ]" 1
22 1 77 LEU O 1 81 LEU N 2.800 2.400 3.300 2.955 2.866 3.019 . 0 0 "[ . 1 ]" 1
23 1 78 TRP O 1 82 GLU H 1.800 . 2.300 1.747 1.706 1.859 . 0 0 "[ . 1 ]" 1
24 1 78 TRP O 1 82 GLU N 2.800 2.400 3.300 2.720 2.683 2.824 . 0 0 "[ . 1 ]" 1
25 1 79 SER O 1 83 LEU H 1.800 . 2.300 2.313 2.235 2.365 0.065 1 0 "[ . 1 ]" 1
26 1 79 SER O 1 83 LEU N 2.800 2.400 3.300 3.234 3.171 3.306 0.006 1 0 "[ . 1 ]" 1
27 1 80 HIS O 1 84 LEU H 1.800 . 2.300 1.847 1.743 1.924 . 0 0 "[ . 1 ]" 1
28 1 80 HIS O 1 84 LEU N 2.800 2.400 3.300 2.725 2.661 2.776 . 0 0 "[ . 1 ]" 1
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 14, 2024 8:57:33 AM GMT (wattos1)