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 |
|
|
648619 |
6xxa   |
34484 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6xxa
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 17
_Distance_constraint_stats_list.Viol_total 6.767
_Distance_constraint_stats_list.Viol_max 0.115
_Distance_constraint_stats_list.Viol_rms 0.0100
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0015
_Distance_constraint_stats_list.Viol_average_violations_only 0.0398
_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 G 0.425 0.115 10 0 "[ . 1]"
1 2 G 0.154 0.043 10 0 "[ . 1]"
1 3 U 0.066 0.036 3 0 "[ . 1]"
1 4 G 0.000 0.000 . 0 "[ . 1]"
1 5 C 0.000 0.000 . 0 "[ . 1]"
1 6 C 0.000 0.000 . 0 "[ . 1]"
1 7 U 0.000 0.000 . 0 "[ . 1]"
1 8 A 0.000 0.000 . 0 "[ . 1]"
1 9 A 0.031 0.021 7 0 "[ . 1]"
1 13 U 0.031 0.021 7 0 "[ . 1]"
1 14 U 0.000 0.000 . 0 "[ . 1]"
1 15 A 0.000 0.000 . 0 "[ . 1]"
1 16 G 0.000 0.000 . 0 "[ . 1]"
1 17 G 0.000 0.000 . 0 "[ . 1]"
1 18 C 0.000 0.000 . 0 "[ . 1]"
1 19 A 0.066 0.036 3 0 "[ . 1]"
1 20 C 0.154 0.043 10 0 "[ . 1]"
1 21 C 0.425 0.115 10 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 G H1 1 21 C N3 1.900 . 2.300 1.902 1.823 1.998 . 0 0 "[ . 1]" 1
2 1 1 G H22 1 21 C O2 1.900 . 2.300 1.898 1.643 2.415 0.115 10 0 "[ . 1]" 1
3 1 1 G N1 1 21 C N3 2.900 2.400 3.300 2.901 2.824 2.963 . 0 0 "[ . 1]" 1
4 1 1 G N2 1 21 C O2 2.900 2.400 3.300 2.896 2.633 3.414 0.114 10 0 "[ . 1]" 1
5 1 1 G O6 1 21 C H42 1.900 . 2.300 1.969 1.796 2.278 . 0 0 "[ . 1]" 1
6 1 1 G O6 1 21 C N4 2.900 2.400 3.300 2.895 2.580 3.278 . 0 0 "[ . 1]" 1
7 1 2 G H1 1 20 C N3 1.900 . 2.300 1.997 1.932 2.068 . 0 0 "[ . 1]" 1
8 1 2 G H22 1 20 C O2 1.900 . 2.300 1.906 1.662 2.316 0.016 3 0 "[ . 1]" 1
9 1 2 G N1 1 20 C N3 2.900 2.400 3.300 2.993 2.923 3.075 . 0 0 "[ . 1]" 1
10 1 2 G N2 1 20 C O2 2.900 2.400 3.300 2.879 2.629 3.310 0.010 3 0 "[ . 1]" 1
11 1 2 G O6 1 20 C H42 1.900 . 2.300 2.004 1.775 2.329 0.029 10 0 "[ . 1]" 1
12 1 2 G O6 1 20 C N4 2.900 2.400 3.300 2.989 2.717 3.343 0.043 10 0 "[ . 1]" 1
13 1 3 U H3 1 19 A N1 1.900 . 2.300 1.990 1.807 2.330 0.030 3 0 "[ . 1]" 1
14 1 3 U N3 1 19 A N1 2.900 2.400 3.300 2.995 2.820 3.336 0.036 3 0 "[ . 1]" 1
15 1 3 U O4 1 19 A H62 1.900 . 2.300 1.749 1.693 1.932 . 0 0 "[ . 1]" 1
16 1 3 U O4 1 19 A N6 2.900 2.400 3.300 2.736 2.674 2.905 . 0 0 "[ . 1]" 1
17 1 4 G H1 1 18 C N3 1.900 . 2.300 1.881 1.799 1.964 . 0 0 "[ . 1]" 1
18 1 4 G H22 1 18 C O2 1.900 . 2.300 1.829 1.701 2.044 . 0 0 "[ . 1]" 1
19 1 4 G N1 1 18 C N3 2.900 2.400 3.300 2.882 2.810 2.940 . 0 0 "[ . 1]" 1
20 1 4 G N2 1 18 C O2 2.900 2.400 3.300 2.818 2.699 3.000 . 0 0 "[ . 1]" 1
21 1 4 G O6 1 18 C H42 1.900 . 2.300 1.843 1.743 2.044 . 0 0 "[ . 1]" 1
22 1 4 G O6 1 18 C N4 2.900 2.400 3.300 2.842 2.752 3.054 . 0 0 "[ . 1]" 1
23 1 5 C H42 1 17 G O6 1.900 . 2.300 1.882 1.794 2.222 . 0 0 "[ . 1]" 1
24 1 5 C N3 1 17 G H1 1.900 . 2.300 1.902 1.857 2.026 . 0 0 "[ . 1]" 1
25 1 5 C N3 1 17 G N1 2.900 2.400 3.300 2.907 2.866 3.023 . 0 0 "[ . 1]" 1
26 1 5 C N4 1 17 G O6 2.900 2.400 3.300 2.891 2.799 3.234 . 0 0 "[ . 1]" 1
27 1 5 C O2 1 17 G H22 1.900 . 2.300 1.809 1.741 1.916 . 0 0 "[ . 1]" 1
28 1 5 C O2 1 17 G N2 2.900 2.400 3.300 2.805 2.706 2.917 . 0 0 "[ . 1]" 1
29 1 6 C H42 1 16 G O6 1.900 . 2.300 1.889 1.775 2.115 . 0 0 "[ . 1]" 1
30 1 6 C N3 1 16 G H1 1.900 . 2.300 1.904 1.833 1.986 . 0 0 "[ . 1]" 1
31 1 6 C N3 1 16 G N1 2.900 2.400 3.300 2.915 2.848 2.992 . 0 0 "[ . 1]" 1
32 1 6 C N4 1 16 G O6 2.900 2.400 3.300 2.897 2.753 3.126 . 0 0 "[ . 1]" 1
33 1 6 C O2 1 16 G H22 1.900 . 2.300 1.811 1.693 2.007 . 0 0 "[ . 1]" 1
34 1 6 C O2 1 16 G N2 2.900 2.400 3.300 2.814 2.703 2.991 . 0 0 "[ . 1]" 1
35 1 7 U H3 1 15 A N1 1.900 . 2.300 1.841 1.775 1.905 . 0 0 "[ . 1]" 1
36 1 7 U N3 1 15 A N1 2.900 2.400 3.300 2.853 2.790 2.913 . 0 0 "[ . 1]" 1
37 1 7 U O4 1 15 A H62 1.900 . 2.300 1.754 1.693 1.834 . 0 0 "[ . 1]" 1
38 1 7 U O4 1 15 A N6 2.900 2.400 3.300 2.764 2.704 2.843 . 0 0 "[ . 1]" 1
39 1 8 A H62 1 14 U O4 1.900 . 2.300 1.975 1.815 2.149 . 0 0 "[ . 1]" 1
40 1 8 A N1 1 14 U H3 1.900 . 2.300 1.744 1.685 1.808 . 0 0 "[ . 1]" 1
41 1 8 A N1 1 14 U N3 2.900 2.400 3.300 2.751 2.696 2.821 . 0 0 "[ . 1]" 1
42 1 8 A N6 1 14 U O4 2.900 2.400 3.300 2.965 2.801 3.114 . 0 0 "[ . 1]" 1
43 1 9 A N1 1 13 U H3 1.900 . 2.300 1.825 1.771 1.882 . 0 0 "[ . 1]" 1
44 1 9 A N1 1 13 U N3 2.900 2.400 3.300 2.815 2.759 2.880 . 0 0 "[ . 1]" 1
45 1 9 A N6 1 13 U O4 2.900 2.400 3.300 3.109 2.818 3.321 0.021 7 0 "[ . 1]" 1
stop_
save_
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