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 |
|
|
443164 |
2ke8   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ke8
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 56
_Distance_constraint_stats_list.Viol_count 360
_Distance_constraint_stats_list.Viol_total 153.071
_Distance_constraint_stats_list.Viol_max 0.073
_Distance_constraint_stats_list.Viol_rms 0.0134
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0068
_Distance_constraint_stats_list.Viol_average_violations_only 0.0213
_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 1 DT 0.469 0.045 18 0 "[ . 1 . 2]"
1 2 DT 0.701 0.061 16 0 "[ . 1 . 2]"
1 3 DA 0.898 0.073 18 0 "[ . 1 . 2]"
1 4 DA 0.468 0.045 14 0 "[ . 1 . 2]"
1 5 DT 0.071 0.017 6 0 "[ . 1 . 2]"
1 6 DT 0.951 0.063 2 0 "[ . 1 . 2]"
1 7 DT 0.243 0.039 17 0 "[ . 1 . 2]"
1 11 DA 0.209 0.038 6 0 "[ . 1 . 2]"
1 12 DA 0.804 0.055 11 0 "[ . 1 . 2]"
1 13 DA 0.166 0.025 6 0 "[ . 1 . 2]"
1 14 DT 0.361 0.049 11 0 "[ . 1 . 2]"
1 15 DT 0.999 0.071 18 0 "[ . 1 . 2]"
1 16 DA 0.775 0.057 1 0 "[ . 1 . 2]"
1 17 DA 0.539 0.059 18 0 "[ . 1 . 2]"
2 1 DT 0.539 0.059 18 0 "[ . 1 . 2]"
2 2 DT 0.775 0.057 1 0 "[ . 1 . 2]"
2 3 DA 0.999 0.071 18 0 "[ . 1 . 2]"
2 4 DA 0.361 0.049 11 0 "[ . 1 . 2]"
2 5 DT 0.166 0.025 6 0 "[ . 1 . 2]"
2 6 DT 0.804 0.055 11 0 "[ . 1 . 2]"
2 7 DT 0.209 0.038 6 0 "[ . 1 . 2]"
2 11 DA 0.243 0.039 17 0 "[ . 1 . 2]"
2 12 DA 0.951 0.063 2 0 "[ . 1 . 2]"
2 13 DA 0.071 0.017 6 0 "[ . 1 . 2]"
2 14 DT 0.468 0.045 14 0 "[ . 1 . 2]"
2 15 DT 0.898 0.073 18 0 "[ . 1 . 2]"
2 16 DA 0.701 0.061 16 0 "[ . 1 . 2]"
2 17 DA 0.469 0.045 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 1 DT H3 2 17 DA N1 1.900 . 2.000 1.843 1.762 1.985 0.038 18 0 "[ . 1 . 2]" 1
2 1 1 DT N3 2 17 DA N1 2.900 2.800 3.000 2.836 2.755 2.980 0.045 18 0 "[ . 1 . 2]" 1
3 1 1 DT O4 2 17 DA H61 1.900 . 2.000 1.904 1.797 2.028 0.028 1 0 "[ . 1 . 2]" 1
4 1 1 DT O4 2 17 DA N6 2.900 2.800 3.000 2.896 2.776 3.013 0.024 17 0 "[ . 1 . 2]" 1
5 1 2 DT H3 2 16 DA N1 1.900 . 2.000 1.822 1.739 1.924 0.061 16 0 "[ . 1 . 2]" 1
6 1 2 DT N3 2 16 DA N1 2.900 2.800 3.000 2.818 2.740 2.934 0.060 16 0 "[ . 1 . 2]" 1
7 1 2 DT O4 2 16 DA H61 1.900 . 2.000 1.899 1.782 2.025 0.025 15 0 "[ . 1 . 2]" 1
8 1 2 DT O4 2 16 DA N6 2.900 2.800 3.000 2.875 2.757 3.022 0.043 7 0 "[ . 1 . 2]" 1
9 1 3 DA H61 2 15 DT O4 1.900 . 2.000 1.868 1.789 1.975 0.011 18 0 "[ . 1 . 2]" 1
10 1 3 DA N1 2 15 DT H3 1.900 . 2.000 1.800 1.746 1.946 0.054 3 0 "[ . 1 . 2]" 1
11 1 3 DA N1 2 15 DT N3 2.900 2.800 3.000 2.801 2.749 2.948 0.051 3 0 "[ . 1 . 2]" 1
12 1 3 DA N6 2 15 DT O4 2.900 2.800 3.000 2.833 2.727 2.973 0.073 18 0 "[ . 1 . 2]" 1
13 1 4 DA H61 2 14 DT O4 1.900 . 2.000 1.991 1.908 2.043 0.043 11 0 "[ . 1 . 2]" 1
14 1 4 DA N1 2 14 DT H3 1.900 . 2.000 1.879 1.755 1.973 0.045 14 0 "[ . 1 . 2]" 1
15 1 4 DA N1 2 14 DT N3 2.900 2.800 3.000 2.880 2.757 2.970 0.043 14 0 "[ . 1 . 2]" 1
16 1 4 DA N6 2 14 DT O4 2.900 2.800 3.000 2.981 2.884 3.031 0.031 7 0 "[ . 1 . 2]" 1
17 1 5 DT H3 2 13 DA N1 1.900 . 2.000 1.869 1.794 1.964 0.006 17 0 "[ . 1 . 2]" 1
18 1 5 DT N3 2 13 DA N1 2.900 2.800 3.000 2.869 2.786 2.970 0.014 17 0 "[ . 1 . 2]" 1
19 1 5 DT O4 2 13 DA H61 1.900 . 2.000 1.903 1.798 2.011 0.011 6 0 "[ . 1 . 2]" 1
20 1 5 DT O4 2 13 DA N6 2.900 2.800 3.000 2.904 2.804 3.017 0.017 6 0 "[ . 1 . 2]" 1
21 1 6 DT H3 2 12 DA N1 1.900 . 2.000 1.795 1.737 1.889 0.063 2 0 "[ . 1 . 2]" 1
22 1 6 DT N3 2 12 DA N1 2.900 2.800 3.000 2.795 2.738 2.894 0.062 2 0 "[ . 1 . 2]" 1
23 1 6 DT O4 2 12 DA H61 1.900 . 2.000 1.886 1.763 1.983 0.037 18 0 "[ . 1 . 2]" 1
24 1 6 DT O4 2 12 DA N6 2.900 2.800 3.000 2.885 2.764 2.987 0.036 18 0 "[ . 1 . 2]" 1
25 1 7 DT H3 2 11 DA N1 1.900 . 2.000 1.889 1.771 2.013 0.029 17 0 "[ . 1 . 2]" 1
26 1 7 DT N3 2 11 DA N1 2.900 2.800 3.000 2.870 2.761 2.996 0.039 17 0 "[ . 1 . 2]" 1
27 1 7 DT O4 2 11 DA H61 1.900 . 2.000 1.922 1.807 2.019 0.019 6 0 "[ . 1 . 2]" 1
28 1 7 DT O4 2 11 DA N6 2.900 2.800 3.000 2.906 2.761 3.010 0.039 10 0 "[ . 1 . 2]" 1
29 1 11 DA H61 2 7 DT O4 1.900 . 2.000 1.929 1.813 2.038 0.038 6 0 "[ . 1 . 2]" 1
30 1 11 DA N1 2 7 DT H3 1.900 . 2.000 1.894 1.783 2.018 0.018 20 0 "[ . 1 . 2]" 1
31 1 11 DA N1 2 7 DT N3 2.900 2.800 3.000 2.875 2.771 2.999 0.029 17 0 "[ . 1 . 2]" 1
32 1 11 DA N6 2 7 DT O4 2.900 2.800 3.000 2.913 2.766 3.006 0.034 10 0 "[ . 1 . 2]" 1
33 1 12 DA H61 2 6 DT O4 1.900 . 2.000 1.891 1.778 2.004 0.022 18 0 "[ . 1 . 2]" 1
34 1 12 DA N1 2 6 DT H3 1.900 . 2.000 1.799 1.745 1.886 0.055 11 0 "[ . 1 . 2]" 1
35 1 12 DA N1 2 6 DT N3 2.900 2.800 3.000 2.799 2.746 2.892 0.054 11 0 "[ . 1 . 2]" 1
36 1 12 DA N6 2 6 DT O4 2.900 2.800 3.000 2.890 2.782 3.005 0.018 18 0 "[ . 1 . 2]" 1
37 1 13 DA H61 2 5 DT O4 1.900 . 2.000 1.904 1.796 2.017 0.017 2 0 "[ . 1 . 2]" 1
38 1 13 DA N1 2 5 DT H3 1.900 . 2.000 1.874 1.792 1.985 0.008 4 0 "[ . 1 . 2]" 1
39 1 13 DA N1 2 5 DT N3 2.900 2.800 3.000 2.874 2.785 2.982 0.015 19 0 "[ . 1 . 2]" 1
40 1 13 DA N6 2 5 DT O4 2.900 2.800 3.000 2.906 2.798 3.025 0.025 6 0 "[ . 1 . 2]" 1
41 1 14 DT H3 2 4 DA N1 1.900 . 2.000 1.877 1.798 1.990 0.002 14 0 "[ . 1 . 2]" 1
42 1 14 DT N3 2 4 DA N1 2.900 2.800 3.000 2.879 2.803 2.988 . 0 0 "[ . 1 . 2]" 1
43 1 14 DT O4 2 4 DA H61 1.900 . 2.000 1.991 1.895 2.049 0.049 11 0 "[ . 1 . 2]" 1
44 1 14 DT O4 2 4 DA N6 2.900 2.800 3.000 2.980 2.893 3.031 0.031 11 0 "[ . 1 . 2]" 1
45 1 15 DT H3 2 3 DA N1 1.900 . 2.000 1.802 1.751 1.999 0.049 17 0 "[ . 1 . 2]" 1
46 1 15 DT N3 2 3 DA N1 2.900 2.800 3.000 2.802 2.746 3.000 0.054 2 0 "[ . 1 . 2]" 1
47 1 15 DT O4 2 3 DA H61 1.900 . 2.000 1.870 1.790 1.952 0.010 4 0 "[ . 1 . 2]" 1
48 1 15 DT O4 2 3 DA N6 2.900 2.800 3.000 2.835 2.729 2.951 0.071 18 0 "[ . 1 . 2]" 1
49 1 16 DA H61 2 2 DT O4 1.900 . 2.000 1.897 1.773 2.027 0.027 16 0 "[ . 1 . 2]" 1
50 1 16 DA N1 2 2 DT H3 1.900 . 2.000 1.819 1.747 1.948 0.053 16 0 "[ . 1 . 2]" 1
51 1 16 DA N1 2 2 DT N3 2.900 2.800 3.000 2.815 2.743 2.950 0.057 1 0 "[ . 1 . 2]" 1
52 1 16 DA N6 2 2 DT O4 2.900 2.800 3.000 2.873 2.763 3.025 0.037 7 0 "[ . 1 . 2]" 1
53 1 17 DA H61 2 1 DT O4 1.900 . 2.000 1.900 1.790 2.027 0.027 1 0 "[ . 1 . 2]" 1
54 1 17 DA N1 2 1 DT H3 1.900 . 2.000 1.840 1.747 1.964 0.053 18 0 "[ . 1 . 2]" 1
55 1 17 DA N1 2 1 DT N3 2.900 2.800 3.000 2.832 2.741 2.962 0.059 18 0 "[ . 1 . 2]" 1
56 1 17 DA N6 2 1 DT O4 2.900 2.800 3.000 2.891 2.769 3.010 0.031 17 0 "[ . 1 . 2]" 1
stop_
save_
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