NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
392735 |
1q38   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1q38
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 31
_Distance_constraint_stats_list.Viol_count 107
_Distance_constraint_stats_list.Viol_total 194.679
_Distance_constraint_stats_list.Viol_max 0.167
_Distance_constraint_stats_list.Viol_rms 0.0193
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0051
_Distance_constraint_stats_list.Viol_average_violations_only 0.0520
_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 14 LYS 0.023 0.023 15 0 "[ . 1 . 2 . 3 .]"
1 15 TYR 0.747 0.101 6 0 "[ . 1 . 2 . 3 .]"
1 16 ILE 0.041 0.041 6 0 "[ . 1 . 2 . 3 .]"
1 17 LEU 0.085 0.023 2 0 "[ . 1 . 2 . 3 .]"
1 19 TRP 3.882 0.167 18 0 "[ . 1 . 2 . 3 .]"
1 20 ARG 0.330 0.138 35 0 "[ . 1 . 2 . 3 .]"
1 29 LYS 3.882 0.167 18 0 "[ . 1 . 2 . 3 .]"
1 31 ALA 0.085 0.023 2 0 "[ . 1 . 2 . 3 .]"
1 33 ILE 0.747 0.101 6 0 "[ . 1 . 2 . 3 .]"
1 51 TYR 0.455 0.103 31 0 "[ . 1 . 2 . 3 .]"
1 52 GLU 0.330 0.138 35 0 "[ . 1 . 2 . 3 .]"
1 53 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 .]"
1 56 ILE 0.041 0.041 6 0 "[ . 1 . 2 . 3 .]"
1 58 ILE 0.023 0.023 15 0 "[ . 1 . 2 . 3 .]"
1 69 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3 .]"
1 71 PHE 0.455 0.103 31 0 "[ . 1 . 2 . 3 .]"
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 14 LYS N 1 58 ILE O 2.900 2.400 3.400 3.267 3.094 3.399 . 0 0 "[ . 1 . 2 . 3 .]" 1
2 1 14 LYS O 1 58 ILE H 2.000 . 2.400 2.066 1.790 2.423 0.023 15 0 "[ . 1 . 2 . 3 .]" 1
3 1 14 LYS O 1 58 ILE N 2.900 2.400 3.400 2.947 2.667 3.295 . 0 0 "[ . 1 . 2 . 3 .]" 1
4 1 15 TYR H 1 33 ILE O 2.000 . 2.400 2.291 1.928 2.501 0.101 6 0 "[ . 1 . 2 . 3 .]" 1
5 1 15 TYR N 1 33 ILE O 2.900 2.400 3.400 3.064 2.725 3.269 . 0 0 "[ . 1 . 2 . 3 .]" 1
6 1 15 TYR O 1 33 ILE H 2.000 . 2.400 1.973 1.800 2.242 . 0 0 "[ . 1 . 2 . 3 .]" 1
7 1 15 TYR O 1 33 ILE N 2.900 2.400 3.400 2.870 2.661 3.092 . 0 0 "[ . 1 . 2 . 3 .]" 1
8 1 16 ILE H 1 56 ILE O 2.000 . 2.400 1.913 1.764 2.051 . 0 0 "[ . 1 . 2 . 3 .]" 1
9 1 16 ILE N 1 56 ILE O 2.900 2.400 3.400 2.785 2.586 2.956 . 0 0 "[ . 1 . 2 . 3 .]" 1
10 1 16 ILE O 1 56 ILE H 2.000 . 2.400 2.071 1.825 2.441 0.041 6 0 "[ . 1 . 2 . 3 .]" 1
11 1 16 ILE O 1 56 ILE N 2.900 2.400 3.400 2.927 2.702 3.350 . 0 0 "[ . 1 . 2 . 3 .]" 1
12 1 17 LEU H 1 31 ALA O 2.000 . 2.400 2.105 1.893 2.410 0.010 19 0 "[ . 1 . 2 . 3 .]" 1
13 1 17 LEU N 1 31 ALA O 2.900 2.400 3.400 2.864 2.577 3.077 . 0 0 "[ . 1 . 2 . 3 .]" 1
14 1 17 LEU O 1 31 ALA H 2.000 . 2.400 2.218 1.903 2.423 0.023 2 0 "[ . 1 . 2 . 3 .]" 1
15 1 17 LEU O 1 31 ALA N 2.900 2.400 3.400 2.971 2.643 3.202 . 0 0 "[ . 1 . 2 . 3 .]" 1
16 1 19 TRP H 1 29 LYS O 2.000 . 2.400 2.462 2.338 2.567 0.167 18 0 "[ . 1 . 2 . 3 .]" 1
17 1 19 TRP N 1 29 LYS O 2.900 2.400 3.400 3.281 3.170 3.333 . 0 0 "[ . 1 . 2 . 3 .]" 1
18 1 19 TRP O 1 29 LYS H 2.000 . 2.400 2.438 2.210 2.513 0.113 6 0 "[ . 1 . 2 . 3 .]" 1
19 1 19 TRP O 1 29 LYS N 2.900 2.400 3.400 2.927 2.556 3.138 . 0 0 "[ . 1 . 2 . 3 .]" 1
20 1 20 ARG H 1 52 GLU O 2.000 . 2.400 2.115 1.773 2.538 0.138 35 0 "[ . 1 . 2 . 3 .]" 1
21 1 20 ARG N 1 52 GLU O 2.900 2.400 3.400 3.008 2.747 3.357 . 0 0 "[ . 1 . 2 . 3 .]" 1
22 1 20 ARG O 1 52 GLU H 2.000 . 2.400 2.106 1.823 2.395 . 0 0 "[ . 1 . 2 . 3 .]" 1
23 1 20 ARG O 1 52 GLU N 2.900 2.400 3.400 2.914 2.599 3.317 . 0 0 "[ . 1 . 2 . 3 .]" 1
24 1 51 TYR H 1 71 PHE O 2.000 . 2.400 2.195 1.797 2.503 0.103 31 0 "[ . 1 . 2 . 3 .]" 1
25 1 51 TYR N 1 71 PHE O 2.900 2.400 3.400 3.015 2.523 3.359 . 0 0 "[ . 1 . 2 . 3 .]" 1
26 1 51 TYR O 1 71 PHE H 2.000 . 2.400 2.129 1.763 2.422 0.022 12 0 "[ . 1 . 2 . 3 .]" 1
27 1 51 TYR O 1 71 PHE N 2.900 2.400 3.400 3.036 2.661 3.396 . 0 0 "[ . 1 . 2 . 3 .]" 1
28 1 53 GLY H 1 69 PHE O 2.000 . 2.400 2.030 1.821 2.395 . 0 0 "[ . 1 . 2 . 3 .]" 1
29 1 53 GLY N 1 69 PHE O 2.900 2.400 3.400 2.896 2.704 3.185 . 0 0 "[ . 1 . 2 . 3 .]" 1
30 1 53 GLY O 1 69 PHE H 2.000 . 2.400 1.952 1.744 2.189 . 0 0 "[ . 1 . 2 . 3 .]" 1
31 1 53 GLY O 1 69 PHE N 2.900 2.400 3.400 2.875 2.683 3.100 . 0 0 "[ . 1 . 2 . 3 .]" 1
stop_
save_
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