NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
485699 |
2k6u   |
16968 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k6u
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 20
_Distance_constraint_stats_list.Viol_count 134
_Distance_constraint_stats_list.Viol_total 126.450
_Distance_constraint_stats_list.Viol_max 0.198
_Distance_constraint_stats_list.Viol_rms 0.0334
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0158
_Distance_constraint_stats_list.Viol_average_violations_only 0.0472
_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 6 PRO 0.122 0.048 17 0 "[ . 1 . 2]"
1 7 ALA 0.197 0.032 3 0 "[ . 1 . 2]"
1 10 CYS 0.122 0.048 17 0 "[ . 1 . 2]"
1 11 CYS 0.197 0.032 3 0 "[ . 1 . 2]"
1 17 GLN 0.989 0.088 8 0 "[ . 1 . 2]"
1 18 GLN 0.654 0.154 8 0 "[ . 1 . 2]"
1 21 LEU 0.989 0.088 8 0 "[ . 1 . 2]"
1 22 THR 0.654 0.154 8 0 "[ . 1 . 2]"
2 12 HIS 0.107 0.031 4 0 "[ . 1 . 2]"
2 13 HIS 0.014 0.014 6 0 "[ . 1 . 2]"
2 14 PHE 2.251 0.198 18 0 "[ . 1 . 2]"
2 15 VAL 0.098 0.036 17 0 "[ . 1 . 2]"
2 16 ARG 0.784 0.065 10 0 "[ . 1 . 2]"
2 17 ALA 1.227 0.098 15 0 "[ . 1 . 2]"
2 18 LEU 2.251 0.198 18 0 "[ . 1 . 2]"
2 19 VAL 0.098 0.036 17 0 "[ . 1 . 2]"
2 20 ARG 0.677 0.065 10 0 "[ . 1 . 2]"
2 21 VAL 1.214 0.098 15 0 "[ . 1 . 2]"
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 6 PRO O 1 10 CYS H 1.800 . 2.300 1.980 1.794 2.236 0.006 17 0 "[ . 1 . 2]" 1
2 1 6 PRO O 1 10 CYS N 2.800 2.800 3.300 2.899 2.752 3.174 0.048 17 0 "[ . 1 . 2]" 1
3 1 7 ALA O 1 11 CYS H 1.800 . 2.300 2.172 1.927 2.322 0.022 15 0 "[ . 1 . 2]" 1
4 1 7 ALA O 1 11 CYS N 2.800 2.800 3.300 2.828 2.768 2.951 0.032 3 0 "[ . 1 . 2]" 1
5 1 17 GLN O 1 21 LEU H 1.800 . 2.300 1.898 1.809 1.964 . 0 0 "[ . 1 . 2]" 1
6 1 17 GLN O 1 21 LEU N 2.800 2.800 3.300 2.751 2.712 2.810 0.088 8 0 "[ . 1 . 2]" 1
7 1 18 GLN O 1 22 THR H 1.800 . 2.300 2.254 1.932 2.454 0.154 8 0 "[ . 1 . 2]" 1
8 1 18 GLN O 1 22 THR N 2.800 2.800 3.300 3.163 2.864 3.333 0.033 8 0 "[ . 1 . 2]" 1
9 2 12 HIS O 2 16 ARG H 1.800 . 2.300 2.079 1.985 2.282 . 0 0 "[ . 1 . 2]" 1
10 2 12 HIS O 2 16 ARG N 2.800 2.800 3.300 2.892 2.769 3.093 0.031 4 0 "[ . 1 . 2]" 1
11 2 13 HIS O 2 17 ALA H 1.800 . 2.300 1.945 1.813 2.089 . 0 0 "[ . 1 . 2]" 1
12 2 13 HIS O 2 17 ALA N 2.800 2.800 3.300 2.908 2.786 3.064 0.014 6 0 "[ . 1 . 2]" 1
13 2 14 PHE O 2 18 LEU H 1.800 . 2.300 1.901 1.768 2.243 0.032 5 0 "[ . 1 . 2]" 1
14 2 14 PHE O 2 18 LEU N 2.800 2.800 3.300 2.706 2.602 2.978 0.198 18 0 "[ . 1 . 2]" 1
15 2 15 VAL O 2 19 VAL H 1.800 . 2.300 2.118 1.912 2.336 0.036 17 0 "[ . 1 . 2]" 1
16 2 15 VAL O 2 19 VAL N 2.800 2.800 3.300 3.039 2.799 3.256 0.001 18 0 "[ . 1 . 2]" 1
17 2 16 ARG O 2 20 ARG H 1.800 . 2.300 2.329 2.209 2.365 0.065 10 0 "[ . 1 . 2]" 1
18 2 16 ARG O 2 20 ARG N 2.800 2.800 3.300 3.009 2.896 3.123 . 0 0 "[ . 1 . 2]" 1
19 2 17 ALA O 2 21 VAL H 1.800 . 2.300 2.346 2.225 2.398 0.098 15 0 "[ . 1 . 2]" 1
20 2 17 ALA O 2 21 VAL N 2.800 2.800 3.300 3.295 3.202 3.336 0.036 1 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Saturday, June 1, 2024 2:26:17 AM GMT (wattos1)