NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
604600 |
2n4m   |
25672 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n4m
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 45
_Distance_constraint_stats_list.Viol_count 446
_Distance_constraint_stats_list.Viol_total 673.002
_Distance_constraint_stats_list.Viol_max 0.466
_Distance_constraint_stats_list.Viol_rms 0.1048
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1496
_Distance_constraint_stats_list.Viol_average_violations_only 0.1509
_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 DG 3.901 0.164 8 0 "[ . 1]"
1 2 DT 4.783 0.253 3 0 "[ . 1]"
1 3 DG 3.230 0.130 8 0 "[ . 1]"
1 4 DC 13.606 0.314 5 0 "[ . 1]"
1 6 DT 10.821 0.432 6 0 "[ . 1]"
1 7 DG 3.786 0.169 8 0 "[ . 1]"
1 8 DT 4.635 0.224 2 0 "[ . 1]"
1 9 DT 4.974 0.238 7 0 "[ . 1]"
1 10 DT 4.721 0.264 5 0 "[ . 1]"
1 11 DG 4.037 0.109 3 0 "[ . 1]"
1 12 DT 4.339 0.195 8 0 "[ . 1]"
2 1 DA 4.339 0.195 8 0 "[ . 1]"
2 2 DC 4.037 0.109 3 0 "[ . 1]"
2 3 DA 4.721 0.264 5 0 "[ . 1]"
2 4 DA 4.974 0.238 7 0 "[ . 1]"
2 5 DA 4.635 0.224 2 0 "[ . 1]"
2 6 DC 3.786 0.169 8 0 "[ . 1]"
2 7 DA 13.879 0.466 4 0 "[ . 1]"
2 8 DC 4.466 0.466 4 0 "[ . 1]"
2 9 DG 15.015 0.314 5 0 "[ . 1]"
2 10 DC 3.230 0.130 8 0 "[ . 1]"
2 11 DA 4.783 0.253 3 0 "[ . 1]"
2 12 DC 3.901 0.164 8 0 "[ . 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 1 DG H1 2 12 DC N3 . . 1.840 1.904 1.889 1.962 0.122 8 0 "[ . 1]" 1
2 1 1 DG H22 2 12 DC O2 . . 1.750 1.843 1.823 1.853 0.103 5 0 "[ . 1]" 1
3 1 1 DG N1 2 12 DC N3 . . 2.850 2.908 2.892 2.957 0.107 8 0 "[ . 1]" 1
4 1 1 DG O6 2 12 DC H42 . . 1.800 1.888 1.858 1.964 0.164 8 0 "[ . 1]" 1
5 1 1 DG O6 2 12 DC N4 . . 2.810 2.897 2.869 2.970 0.160 8 0 "[ . 1]" 1
6 1 2 DT H3 2 11 DA N1 . . 1.710 1.942 1.917 1.963 0.253 3 0 "[ . 1]" 1
7 1 2 DT N3 2 11 DA N1 . . 2.720 2.944 2.907 2.963 0.243 3 0 "[ . 1]" 1
8 1 2 DT O4 2 11 DA H61 . . 1.840 1.862 1.832 1.894 0.054 9 0 "[ . 1]" 1
9 1 3 DG H1 2 10 DC N3 . . 1.840 1.929 1.920 1.970 0.130 8 0 "[ . 1]" 1
10 1 3 DG H22 2 10 DC O2 . . 1.750 1.809 1.799 1.851 0.101 8 0 "[ . 1]" 1
11 1 3 DG N1 2 10 DC N3 . . 2.850 2.922 2.916 2.949 0.099 8 0 "[ . 1]" 1
12 1 3 DG O6 2 10 DC H42 . . 1.800 1.849 1.836 1.858 0.058 4 0 "[ . 1]" 1
13 1 3 DG O6 2 10 DC N4 . . 2.810 2.864 2.843 2.874 0.064 9 0 "[ . 1]" 1
14 1 4 DC H42 2 9 DG O6 . . 1.600 1.840 1.832 1.858 0.258 4 0 "[ . 1]" 1
15 1 4 DC N3 2 9 DG H1 . . 1.640 1.934 1.889 1.945 0.305 9 0 "[ . 1]" 1
16 1 4 DC N3 2 9 DG N1 . . 2.650 2.938 2.885 2.949 0.299 9 0 "[ . 1]" 1
17 1 4 DC N4 2 9 DG O6 . . 2.610 2.852 2.846 2.870 0.260 4 0 "[ . 1]" 1
18 1 4 DC O2 2 9 DG H22 . . 1.550 1.846 1.785 1.864 0.314 5 0 "[ . 1]" 1
19 1 6 DT H3 2 7 DA N1 . . 1.510 1.911 1.869 1.942 0.432 6 0 "[ . 1]" 1
20 1 6 DT N3 2 7 DA N1 . . 2.520 2.917 2.868 2.948 0.428 6 0 "[ . 1]" 1
21 1 6 DT O4 2 7 DA H61 . . 1.640 1.924 1.877 1.971 0.331 3 0 "[ . 1]" 1
22 1 7 DG H1 2 6 DC N3 . . 1.840 1.936 1.924 1.947 0.107 9 0 "[ . 1]" 1
23 1 7 DG H22 2 6 DC O2 . . 1.750 1.822 1.801 1.862 0.112 8 0 "[ . 1]" 1
24 1 7 DG N1 2 6 DC N3 . . 2.850 2.918 2.911 2.922 0.072 9 0 "[ . 1]" 1
25 1 7 DG O6 2 6 DC H42 . . 1.800 1.867 1.834 1.969 0.169 8 0 "[ . 1]" 1
26 1 7 DG O6 2 6 DC N4 . . 2.810 2.886 2.857 2.969 0.159 8 0 "[ . 1]" 1
27 1 8 DT H3 2 5 DA N1 . . 1.710 1.916 1.905 1.934 0.224 2 0 "[ . 1]" 1
28 1 8 DT N3 2 5 DA N1 . . 2.720 2.925 2.913 2.943 0.223 2 0 "[ . 1]" 1
29 1 8 DT O4 2 5 DA H61 . . 1.840 1.893 1.870 1.963 0.123 8 0 "[ . 1]" 1
30 1 9 DT H3 2 4 DA N1 . . 1.710 1.927 1.912 1.948 0.238 7 0 "[ . 1]" 1
31 1 9 DT N3 2 4 DA N1 . . 2.720 2.935 2.919 2.957 0.237 7 0 "[ . 1]" 1
32 1 9 DT O4 2 4 DA H61 . . 1.840 1.905 1.868 2.017 0.177 8 0 "[ . 1]" 1
33 1 10 DT H3 2 3 DA N1 . . 1.710 1.947 1.894 1.974 0.264 5 0 "[ . 1]" 1
34 1 10 DT N3 2 3 DA N1 . . 2.720 2.944 2.901 2.969 0.249 5 0 "[ . 1]" 1
35 1 10 DT O4 2 3 DA H61 . . 1.840 1.851 1.838 1.874 0.034 10 0 "[ . 1]" 1
36 1 11 DG H1 2 2 DC N3 . . 1.840 1.928 1.918 1.938 0.098 10 0 "[ . 1]" 1
37 1 11 DG H22 2 2 DC O2 . . 1.750 1.835 1.803 1.859 0.109 3 0 "[ . 1]" 1
38 1 11 DG N1 2 2 DC N3 . . 2.850 2.926 2.916 2.938 0.088 10 0 "[ . 1]" 1
39 1 11 DG O6 2 2 DC H42 . . 1.800 1.879 1.850 1.908 0.108 9 0 "[ . 1]" 1
40 1 11 DG O6 2 2 DC N4 . . 2.810 2.885 2.855 2.913 0.103 9 0 "[ . 1]" 1
41 1 12 DT H3 2 1 DA N1 . . 1.710 1.883 1.862 1.905 0.195 8 0 "[ . 1]" 1
42 1 12 DT N3 2 1 DA N1 . . 2.720 2.891 2.872 2.909 0.189 8 0 "[ . 1]" 1
43 1 12 DT O4 2 1 DA H61 . . 1.840 1.931 1.888 1.991 0.151 10 0 "[ . 1]" 1
44 2 7 DA Q2' 2 8 DC H1' . . 5.000 5.287 4.814 5.466 0.466 4 0 "[ . 1]" 1
45 2 8 DC H1' 2 9 DG Q5' . . 5.000 5.117 4.757 5.222 0.222 8 0 "[ . 1]" 1
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 9:29:13 PM GMT (wattos1)