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 |
|
|
485682 |
2k6t   |
16901 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k6t
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 25
_Distance_constraint_stats_list.Viol_count 212
_Distance_constraint_stats_list.Viol_total 240.270
_Distance_constraint_stats_list.Viol_max 0.152
_Distance_constraint_stats_list.Viol_rms 0.0380
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0240
_Distance_constraint_stats_list.Viol_average_violations_only 0.0567
_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 5 ASN 0.317 0.063 18 0 "[ . 1 . 2]"
1 8 ARG 0.969 0.084 15 0 "[ . 1 . 2]"
1 9 TYR 0.317 0.063 18 0 "[ . 1 . 2]"
1 12 LEU 0.969 0.084 15 0 "[ . 1 . 2]"
1 18 GLN 0.796 0.061 2 0 "[ . 1 . 2]"
1 19 ASP 1.898 0.131 18 0 "[ . 1 . 2]"
1 20 LEU 1.991 0.143 17 0 "[ . 1 . 2]"
1 21 LEU 0.731 0.061 2 0 "[ . 1 . 2]"
1 22 THR 0.065 0.022 4 0 "[ . 1 . 2]"
1 23 LEU 1.898 0.131 18 0 "[ . 1 . 2]"
1 24 CYS 1.991 0.143 17 0 "[ . 1 . 2]"
2 12 HIS 0.892 0.096 11 0 "[ . 1 . 2]"
2 13 HIS 0.279 0.070 11 0 "[ . 1 . 2]"
2 14 PHE 0.034 0.019 10 0 "[ . 1 . 2]"
2 15 VAL 0.041 0.038 11 0 "[ . 1 . 2]"
2 16 ARG 3.093 0.152 12 0 "[ . 1 . 2]"
2 17 ALA 2.783 0.132 5 0 "[ . 1 . 2]"
2 18 LEU 0.126 0.036 18 0 "[ . 1 . 2]"
2 19 VAL 0.041 0.038 11 0 "[ . 1 . 2]"
2 20 ARG 2.201 0.152 12 0 "[ . 1 . 2]"
2 21 VAL 2.505 0.132 5 0 "[ . 1 . 2]"
2 22 CYS 0.093 0.036 18 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 5 ASN O 1 9 TYR H 1.800 . 2.300 1.950 1.801 2.286 . 0 0 "[ . 1 . 2]" 1
2 1 5 ASN O 1 9 TYR N 2.800 2.800 3.300 2.850 2.737 3.237 0.063 18 0 "[ . 1 . 2]" 1
3 1 8 ARG O 1 12 LEU H 1.800 . 2.300 2.346 2.304 2.384 0.084 15 0 "[ . 1 . 2]" 1
4 1 8 ARG O 1 12 LEU N 2.800 2.800 3.300 3.252 3.067 3.311 0.011 3 0 "[ . 1 . 2]" 1
5 1 18 GLN O 1 21 LEU H 1.800 . 2.300 2.337 2.299 2.361 0.061 2 0 "[ . 1 . 2]" 1
6 1 18 GLN O 1 22 THR H 1.800 . 2.300 2.246 1.958 2.322 0.022 4 0 "[ . 1 . 2]" 1
7 1 18 GLN O 1 22 THR N 2.800 2.800 3.300 3.002 2.800 3.075 0.000 20 0 "[ . 1 . 2]" 1
8 1 19 ASP O 1 23 LEU H 1.800 . 2.300 2.395 2.355 2.431 0.131 18 0 "[ . 1 . 2]" 1
9 1 19 ASP O 1 23 LEU N 2.800 2.800 3.300 2.919 2.857 3.013 . 0 0 "[ . 1 . 2]" 1
10 1 20 LEU O 1 24 CYS H 1.800 . 2.300 2.400 2.370 2.443 0.143 17 0 "[ . 1 . 2]" 1
11 1 20 LEU O 1 24 CYS N 2.800 2.800 3.300 3.171 2.868 3.298 . 0 0 "[ . 1 . 2]" 1
12 2 12 HIS O 2 16 ARG H 1.800 . 2.300 1.869 1.785 1.905 0.015 11 0 "[ . 1 . 2]" 1
13 2 12 HIS O 2 16 ARG N 2.800 2.800 3.300 2.757 2.704 2.808 0.096 11 0 "[ . 1 . 2]" 1
14 2 13 HIS O 2 17 ALA H 1.800 . 2.300 1.889 1.794 1.998 0.006 11 0 "[ . 1 . 2]" 1
15 2 13 HIS O 2 17 ALA N 2.800 2.800 3.300 2.819 2.730 2.922 0.070 11 0 "[ . 1 . 2]" 1
16 2 14 PHE O 2 18 LEU H 1.800 . 2.300 2.237 2.101 2.319 0.019 10 0 "[ . 1 . 2]" 1
17 2 14 PHE O 2 18 LEU N 2.800 2.800 3.300 3.091 2.965 3.158 . 0 0 "[ . 1 . 2]" 1
18 2 15 VAL O 2 19 VAL H 1.800 . 2.300 2.101 1.996 2.338 0.038 11 0 "[ . 1 . 2]" 1
19 2 15 VAL O 2 19 VAL N 2.800 2.800 3.300 2.982 2.863 3.221 . 0 0 "[ . 1 . 2]" 1
20 2 16 ARG O 2 20 ARG H 1.800 . 2.300 1.794 1.734 1.849 0.066 10 0 "[ . 1 . 2]" 1
21 2 16 ARG O 2 20 ARG N 2.800 2.800 3.300 2.705 2.648 2.752 0.152 12 0 "[ . 1 . 2]" 1
22 2 17 ALA O 2 21 VAL H 1.800 . 2.300 1.789 1.738 1.923 0.062 13 0 "[ . 1 . 2]" 1
23 2 17 ALA O 2 21 VAL N 2.800 2.800 3.300 2.703 2.668 2.797 0.132 5 0 "[ . 1 . 2]" 1
24 2 18 LEU O 2 22 CYS H 1.800 . 2.300 1.942 1.825 2.131 . 0 0 "[ . 1 . 2]" 1
25 2 18 LEU O 2 22 CYS N 2.800 2.800 3.300 2.878 2.764 3.046 0.036 18 0 "[ . 1 . 2]" 1
stop_
save_
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