NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
634135 |
5yzk   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5yzk
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 4
_Distance_constraint_stats_list.Viol_count 65
_Distance_constraint_stats_list.Viol_total 78.463
_Distance_constraint_stats_list.Viol_max 0.106
_Distance_constraint_stats_list.Viol_rms 0.0449
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0490
_Distance_constraint_stats_list.Viol_average_violations_only 0.0604
_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 3 CYS 3.759 0.106 6 0 "[ . 1 . 2]"
1 9 PRO 0.165 0.018 13 0 "[ . 1 . 2]"
1 49 CYS 3.759 0.106 6 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 3 CYS SG 1 49 CYS SG . . 2.000 2.012 1.991 2.091 0.091 3 0 "[ . 1 . 2]" 1
2 1 3 CYS CB 1 49 CYS SG . . 3.000 3.084 3.027 3.106 0.106 6 0 "[ . 1 . 2]" 1
3 1 3 CYS SG 1 49 CYS CB . . 3.000 3.090 3.014 3.103 0.103 11 0 "[ . 1 . 2]" 1
4 1 9 PRO CG 1 9 PRO N . . 2.330 2.328 2.294 2.348 0.018 13 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 34
_Distance_constraint_stats_list.Viol_count 665
_Distance_constraint_stats_list.Viol_total 2012.520
_Distance_constraint_stats_list.Viol_max 0.324
_Distance_constraint_stats_list.Viol_rms 0.0876
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1480
_Distance_constraint_stats_list.Viol_average_violations_only 0.1513
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 3 CYS 8.895 0.289 15 0 "[ . 1 . 2]"
1 5 TYR 9.513 0.287 17 0 "[ . 1 . 2]"
1 7 ILE 11.014 0.265 20 0 "[ . 1 . 2]"
1 8 GLN 12.075 0.301 9 0 "[ . 1 . 2]"
1 11 ASP 12.075 0.301 9 0 "[ . 1 . 2]"
1 12 THR 2.327 0.204 17 0 "[ . 1 . 2]"
1 13 PHE 7.132 0.226 14 0 "[ . 1 . 2]"
1 14 TRP 7.507 0.280 8 0 "[ . 1 . 2]"
1 16 ILE 2.327 0.204 17 0 "[ . 1 . 2]"
1 17 ALA 11.749 0.226 14 0 "[ . 1 . 2]"
1 18 GLN 7.507 0.280 8 0 "[ . 1 . 2]"
1 22 THR 4.617 0.208 16 0 "[ . 1 . 2]"
1 23 THR 10.999 0.324 16 0 "[ . 1 . 2]"
1 24 VAL 3.853 0.272 11 0 "[ . 1 . 2]"
1 26 VAL 6.382 0.259 17 0 "[ . 1 . 2]"
1 27 ILE 22.418 0.324 16 0 "[ . 1 . 2]"
1 28 GLN 3.853 0.272 11 0 "[ . 1 . 2]"
1 30 LEU 6.382 0.259 17 0 "[ . 1 . 2]"
1 31 ASN 16.312 0.316 11 0 "[ . 1 . 2]"
1 43 GLN 11.014 0.265 20 0 "[ . 1 . 2]"
1 45 ILE 9.513 0.287 17 0 "[ . 1 . 2]"
1 46 ASN 4.893 0.236 7 0 "[ . 1 . 2]"
1 47 VAL 8.895 0.289 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 3 CYS O 1 47 VAL H . . 1.800 1.991 1.961 2.014 0.214 15 0 "[ . 1 . 2]" 2
2 1 3 CYS O 1 47 VAL N . . 2.700 2.954 2.890 2.989 0.289 15 0 "[ . 1 . 2]" 2
3 1 5 TYR O 1 45 ILE H . . 1.800 1.934 1.821 2.009 0.209 17 0 "[ . 1 . 2]" 2
4 1 5 TYR O 1 45 ILE N . . 2.700 2.898 2.789 2.987 0.287 17 0 "[ . 1 . 2]" 2
5 1 7 ILE O 1 43 GLN H . . 1.800 2.038 2.001 2.065 0.265 20 0 "[ . 1 . 2]" 2
6 1 7 ILE O 1 43 GLN N . . 2.700 2.902 2.843 2.940 0.240 14 0 "[ . 1 . 2]" 2
7 1 12 THR O 1 16 ILE H . . 1.800 1.869 1.787 2.004 0.204 17 0 "[ . 1 . 2]" 2
8 1 12 THR O 1 16 ILE N . . 2.700 2.746 2.737 2.762 0.062 17 0 "[ . 1 . 2]" 2
9 1 13 PHE O 1 17 ALA H . . 1.800 1.994 1.926 2.012 0.212 15 0 "[ . 1 . 2]" 2
10 1 13 PHE O 1 17 ALA N . . 2.700 2.862 2.814 2.926 0.226 14 0 "[ . 1 . 2]" 2
11 1 14 TRP O 1 18 GLN H . . 1.800 1.989 1.931 2.016 0.216 11 0 "[ . 1 . 2]" 2
12 1 14 TRP O 1 18 GLN N . . 2.700 2.886 2.804 2.980 0.280 8 0 "[ . 1 . 2]" 2
13 1 23 THR O 1 27 ILE H . . 1.800 2.040 2.031 2.058 0.258 16 0 "[ . 1 . 2]" 2
14 1 23 THR O 1 27 ILE N . . 2.700 3.010 2.998 3.024 0.324 16 0 "[ . 1 . 2]" 2
15 1 24 VAL O 1 28 GLN H . . 1.800 1.865 1.799 2.003 0.203 11 0 "[ . 1 . 2]" 2
16 1 24 VAL O 1 28 GLN N . . 2.700 2.828 2.754 2.972 0.272 11 0 "[ . 1 . 2]" 2
17 1 26 VAL O 1 30 LEU H . . 1.800 2.030 2.015 2.059 0.259 17 0 "[ . 1 . 2]" 2
18 1 26 VAL O 1 30 LEU N . . 2.700 2.789 2.747 2.842 0.142 17 0 "[ . 1 . 2]" 2
19 1 27 ILE O 1 31 ASN H . . 1.800 1.914 1.801 2.006 0.206 1 0 "[ . 1 . 2]" 2
20 1 27 ILE O 1 31 ASN N . . 2.700 2.850 2.748 2.960 0.260 10 0 "[ . 1 . 2]" 2
21 1 7 ILE H 1 43 GLN O . . 1.800 1.870 1.840 1.879 0.079 10 0 "[ . 1 . 2]" 2
22 1 7 ILE N 1 43 GLN O . . 2.700 2.740 2.733 2.752 0.052 6 0 "[ . 1 . 2]" 2
23 1 5 TYR H 1 45 ILE O . . 1.800 1.847 1.799 1.978 0.178 7 0 "[ . 1 . 2]" 2
24 1 5 TYR N 1 45 ILE O . . 2.700 2.796 2.743 2.948 0.248 20 0 "[ . 1 . 2]" 2
25 1 8 GLN O 1 11 ASP H . . 1.800 1.982 1.860 2.023 0.223 9 0 "[ . 1 . 2]" 2
26 1 8 GLN O 1 11 ASP N . . 2.700 2.889 2.782 3.001 0.301 9 0 "[ . 1 . 2]" 2
27 1 8 GLN H 1 11 ASP OD1 . . 1.800 1.943 1.804 2.000 0.200 20 0 "[ . 1 . 2]" 2
28 1 8 GLN N 1 11 ASP OD1 . . 2.700 2.791 2.749 2.956 0.256 13 0 "[ . 1 . 2]" 2
29 1 17 ALA O 1 22 THR H . . 1.800 1.926 1.805 2.008 0.208 16 0 "[ . 1 . 2]" 2
30 1 17 ALA O 1 22 THR N . . 2.700 2.805 2.747 2.885 0.185 16 0 "[ . 1 . 2]" 2
31 1 31 ASN OD1 1 46 ASN H . . 1.800 1.934 1.843 2.005 0.205 10 0 "[ . 1 . 2]" 2
32 1 31 ASN OD1 1 46 ASN N . . 2.700 2.809 2.748 2.936 0.236 7 0 "[ . 1 . 2]" 2
33 1 27 ILE O 1 31 ASN ND2 . . 2.700 3.007 3.000 3.016 0.316 11 0 "[ . 1 . 2]" 2
34 1 31 ASN ND2 1 46 ASN O . . 3.000 2.969 2.756 3.004 0.004 8 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 1
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 142.613
_Distance_constraint_stats_list.Viol_max 0.506
_Distance_constraint_stats_list.Viol_rms 0.0887
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3565
_Distance_constraint_stats_list.Viol_average_violations_only 0.3565
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 27 ILE 7.131 0.506 11 3 "[- . 1+ . *]"
1 31 ASN 7.131 0.506 11 3 "[- . 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 27 ILE O 1 31 ASN HD21 . . 1.800 2.157 2.073 2.306 0.506 11 3 "[- . 1+ . *]" 3
stop_
save_
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