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 |
|
|
648608 |
6xwj   |
34482 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6xwj
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 46
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 10.708
_Distance_constraint_stats_list.Viol_max 0.150
_Distance_constraint_stats_list.Viol_rms 0.0158
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0023
_Distance_constraint_stats_list.Viol_average_violations_only 0.0824
_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 1.068 0.150 3 0 "[ . 1]"
1 2 G 0.000 0.000 . 0 "[ . 1]"
1 3 U 0.000 0.000 . 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 0.003 0.003 1 0 "[ . 1]"
1 13 U 0.003 0.003 1 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 0.000 0.000 . 0 "[ . 1]"
1 20 C 0.000 0.000 . 0 "[ . 1]"
1 21 C 1.068 0.150 3 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 2.287 2.243 2.317 0.017 8 0 "[ . 1]" 1
2 1 1 G H22 1 21 C O2 1.900 . 2.300 2.404 2.350 2.450 0.150 3 0 "[ . 1]" 1
3 1 1 G N1 1 21 C N3 2.900 2.400 3.300 3.076 3.039 3.093 . 0 0 "[ . 1]" 1
4 1 1 G N2 1 21 C O2 2.900 2.400 3.300 3.267 3.218 3.309 0.009 3 0 "[ . 1]" 1
5 1 1 G O6 1 21 C H42 1.900 . 2.300 2.025 2.004 2.052 . 0 0 "[ . 1]" 1
6 1 1 G O6 1 21 C N4 2.900 2.400 3.300 2.859 2.827 2.884 . 0 0 "[ . 1]" 1
7 1 2 G H1 1 20 C N3 1.900 . 2.300 2.107 2.051 2.127 . 0 0 "[ . 1]" 1
8 1 2 G H22 1 20 C O2 1.900 . 2.300 1.966 1.877 2.021 . 0 0 "[ . 1]" 1
9 1 2 G N1 1 20 C N3 2.900 2.400 3.300 3.111 3.058 3.134 . 0 0 "[ . 1]" 1
10 1 2 G N2 1 20 C O2 2.900 2.400 3.300 2.953 2.870 3.016 . 0 0 "[ . 1]" 1
11 1 2 G O6 1 20 C H42 1.900 . 2.300 2.137 2.099 2.169 . 0 0 "[ . 1]" 1
12 1 2 G O6 1 20 C N4 2.900 2.400 3.300 3.146 3.104 3.172 . 0 0 "[ . 1]" 1
13 1 3 U H3 1 19 A N1 1.900 . 2.300 1.930 1.866 1.992 . 0 0 "[ . 1]" 1
14 1 3 U N3 1 19 A N1 2.900 2.400 3.300 2.938 2.877 3.000 . 0 0 "[ . 1]" 1
15 1 3 U O4 1 19 A H62 1.900 . 2.300 1.958 1.894 2.067 . 0 0 "[ . 1]" 1
16 1 3 U O4 1 19 A N6 2.900 2.400 3.300 2.949 2.887 3.057 . 0 0 "[ . 1]" 1
17 1 4 G H1 1 18 C N3 1.900 . 2.300 2.006 1.981 2.027 . 0 0 "[ . 1]" 1
18 1 4 G H22 1 18 C O2 1.900 . 2.300 1.829 1.770 1.886 . 0 0 "[ . 1]" 1
19 1 4 G N1 1 18 C N3 2.900 2.400 3.300 3.010 2.985 3.028 . 0 0 "[ . 1]" 1
20 1 4 G N2 1 18 C O2 2.900 2.400 3.300 2.839 2.782 2.894 . 0 0 "[ . 1]" 1
21 1 4 G O6 1 18 C H42 1.900 . 2.300 2.074 2.052 2.111 . 0 0 "[ . 1]" 1
22 1 4 G O6 1 18 C N4 2.900 2.400 3.300 3.072 3.045 3.111 . 0 0 "[ . 1]" 1
23 1 5 C H42 1 17 G O6 1.900 . 2.300 2.083 2.061 2.101 . 0 0 "[ . 1]" 1
24 1 5 C N3 1 17 G H1 1.900 . 2.300 1.908 1.891 1.927 . 0 0 "[ . 1]" 1
25 1 5 C N3 1 17 G N1 2.900 2.400 3.300 2.920 2.904 2.939 . 0 0 "[ . 1]" 1
26 1 5 C N4 1 17 G O6 2.900 2.400 3.300 3.096 3.070 3.114 . 0 0 "[ . 1]" 1
27 1 5 C O2 1 17 G H22 1.900 . 2.300 1.640 1.617 1.669 . 0 0 "[ . 1]" 1
28 1 5 C O2 1 17 G N2 2.900 2.400 3.300 2.639 2.615 2.668 . 0 0 "[ . 1]" 1
29 1 6 C H42 1 16 G O6 1.900 . 2.300 2.036 2.025 2.051 . 0 0 "[ . 1]" 1
30 1 6 C N3 1 16 G H1 1.900 . 2.300 1.878 1.867 1.891 . 0 0 "[ . 1]" 1
31 1 6 C N3 1 16 G N1 2.900 2.400 3.300 2.883 2.873 2.898 . 0 0 "[ . 1]" 1
32 1 6 C N4 1 16 G O6 2.900 2.400 3.300 3.041 3.029 3.056 . 0 0 "[ . 1]" 1
33 1 6 C O2 1 16 G H22 1.900 . 2.300 1.647 1.630 1.663 . 0 0 "[ . 1]" 1
34 1 6 C O2 1 16 G N2 2.900 2.400 3.300 2.625 2.610 2.640 . 0 0 "[ . 1]" 1
35 1 7 U H3 1 15 A N1 1.900 . 2.300 2.038 2.011 2.075 . 0 0 "[ . 1]" 1
36 1 7 U N3 1 15 A N1 2.900 2.400 3.300 3.033 3.001 3.069 . 0 0 "[ . 1]" 1
37 1 7 U O4 1 15 A H62 1.900 . 2.300 2.227 2.153 2.281 . 0 0 "[ . 1]" 1
38 1 7 U O4 1 15 A N6 2.900 2.400 3.300 3.238 3.163 3.294 . 0 0 "[ . 1]" 1
39 1 8 A H62 1 14 U O4 1.900 . 2.300 1.839 1.744 1.887 . 0 0 "[ . 1]" 1
40 1 8 A N1 1 14 U H3 1.900 . 2.300 1.804 1.763 1.849 . 0 0 "[ . 1]" 1
41 1 8 A N1 1 14 U N3 2.900 2.400 3.300 2.815 2.776 2.860 . 0 0 "[ . 1]" 1
42 1 8 A N6 1 14 U O4 2.900 2.400 3.300 2.840 2.749 2.884 . 0 0 "[ . 1]" 1
43 1 9 A H62 1 13 U O4 1.900 . 2.300 1.803 1.775 1.825 . 0 0 "[ . 1]" 1
44 1 9 A N1 1 13 U H3 1.900 . 2.300 2.250 2.211 2.303 0.003 1 0 "[ . 1]" 1
45 1 9 A N1 1 13 U N3 2.900 2.400 3.300 2.978 2.942 3.021 . 0 0 "[ . 1]" 1
46 1 9 A N6 1 13 U O4 2.900 2.400 3.300 2.588 2.562 2.609 . 0 0 "[ . 1]" 1
stop_
save_
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