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 |
|
|
642685 |
6ctb   |
27530 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ctb
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 24
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 0.517
_Distance_constraint_stats_list.Viol_max 0.043
_Distance_constraint_stats_list.Viol_rms 0.0070
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0259
_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
2 4 LYS 0.000 0.000 . 0 "[ ]"
2 5 PHE 0.000 0.000 . 0 "[ ]"
2 6 TYR 0.000 0.000 . 0 "[ ]"
2 7 ALA 0.126 0.043 4 0 "[ ]"
2 8 THR 0.000 0.000 . 0 "[ ]"
2 9 PHE 0.000 0.000 . 0 "[ ]"
2 10 LEU 0.000 0.000 . 0 "[ ]"
2 11 ILE 0.126 0.043 4 0 "[ ]"
2 12 GLN 0.000 0.000 . 0 "[ ]"
2 13 GLU 0.000 0.000 . 0 "[ ]"
2 14 TYR 0.003 0.003 3 0 "[ ]"
2 15 PHE 0.000 0.000 . 0 "[ ]"
2 16 ARG 0.000 0.000 . 0 "[ ]"
2 17 LYS 0.000 0.000 . 0 "[ ]"
2 18 PHE 0.003 0.003 3 0 "[ ]"
2 19 LYS 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 2 4 LYS O 2 8 THR H 0.000 . 2.300 2.042 1.920 2.238 . 0 0 "[ ]" 1
2 2 4 LYS O 2 8 THR N 0.000 . 3.300 2.987 2.838 3.156 . 0 0 "[ ]" 1
3 2 5 PHE O 2 9 PHE H 0.000 . 2.300 2.031 1.834 2.152 . 0 0 "[ ]" 1
4 2 5 PHE O 2 9 PHE N 0.000 . 3.300 2.968 2.790 3.100 . 0 0 "[ ]" 1
5 2 6 TYR O 2 10 LEU H 0.000 . 2.300 2.035 1.960 2.103 . 0 0 "[ ]" 1
6 2 6 TYR O 2 10 LEU N 0.000 . 3.300 2.892 2.819 2.977 . 0 0 "[ ]" 1
7 2 7 ALA O 2 11 ILE H 0.000 . 2.300 2.324 2.277 2.343 0.043 4 0 "[ ]" 1
8 2 7 ALA O 2 11 ILE N 0.000 . 3.300 3.276 3.238 3.307 0.007 4 0 "[ ]" 1
9 2 8 THR O 2 12 GLN H 0.000 . 2.300 1.983 1.828 2.092 . 0 0 "[ ]" 1
10 2 8 THR O 2 12 GLN N 0.000 . 3.300 2.923 2.796 3.023 . 0 0 "[ ]" 1
11 2 9 PHE O 2 13 GLU H 0.000 . 2.300 2.038 1.906 2.149 . 0 0 "[ ]" 1
12 2 9 PHE O 2 13 GLU N 0.000 . 3.300 3.005 2.865 3.126 . 0 0 "[ ]" 1
13 2 10 LEU O 2 14 TYR H 0.000 . 2.300 2.058 1.974 2.237 . 0 0 "[ ]" 1
14 2 10 LEU O 2 14 TYR N 0.000 . 3.300 2.948 2.888 3.051 . 0 0 "[ ]" 1
15 2 11 ILE O 2 15 PHE H 0.000 . 2.300 1.880 1.837 1.915 . 0 0 "[ ]" 1
16 2 11 ILE O 2 15 PHE N 0.000 . 3.300 2.853 2.810 2.880 . 0 0 "[ ]" 1
17 2 12 GLN O 2 16 ARG H 0.000 . 2.300 2.130 1.947 2.285 . 0 0 "[ ]" 1
18 2 12 GLN O 2 16 ARG N 0.000 . 3.300 3.032 2.878 3.178 . 0 0 "[ ]" 1
19 2 13 GLU O 2 17 LYS H 0.000 . 2.300 1.838 1.784 1.927 . 0 0 "[ ]" 1
20 2 13 GLU O 2 17 LYS N 0.000 . 3.300 2.815 2.748 2.910 . 0 0 "[ ]" 1
21 2 14 TYR O 2 18 PHE H 0.000 . 2.300 2.150 1.995 2.303 0.003 3 0 "[ ]" 1
22 2 14 TYR O 2 18 PHE N 0.000 . 3.300 3.028 2.860 3.179 . 0 0 "[ ]" 1
23 2 15 PHE O 2 19 LYS H 0.000 . 2.300 1.964 1.813 2.232 . 0 0 "[ ]" 1
24 2 15 PHE O 2 19 LYS N 0.000 . 3.300 2.877 2.768 3.129 . 0 0 "[ ]" 1
stop_
save_
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