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 |
|
|
648609 |
6xww   |
34483 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6xww
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 36
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 0.966
_Distance_constraint_stats_list.Viol_max 0.035
_Distance_constraint_stats_list.Viol_rms 0.0027
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0242
_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 0.000 0.000 . 0 "[ . 1]"
1 2 G 0.000 0.000 . 0 "[ . 1]"
1 3 A 0.000 0.000 . 0 "[ . 1]"
1 4 A 0.000 0.000 . 0 "[ . 1]"
1 5 A 0.000 0.000 . 0 "[ . 1]"
1 6 U 0.000 0.000 . 0 "[ . 1]"
1 7 U 0.000 0.000 . 0 "[ . 1]"
1 8 A 0.097 0.035 5 0 "[ . 1]"
1 12 U 0.097 0.035 5 0 "[ . 1]"
1 13 A 0.000 0.000 . 0 "[ . 1]"
1 14 A 0.000 0.000 . 0 "[ . 1]"
1 15 U 0.000 0.000 . 0 "[ . 1]"
1 16 U 0.000 0.000 . 0 "[ . 1]"
1 17 U 0.000 0.000 . 0 "[ . 1]"
1 18 C 0.000 0.000 . 0 "[ . 1]"
1 19 C 0.000 0.000 . 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 19 C N3 1.900 . 2.300 2.101 2.017 2.149 . 0 0 "[ . 1]" 1
2 1 1 G H22 1 19 C O2 1.900 . 2.300 1.962 1.823 2.035 . 0 0 "[ . 1]" 1
3 1 1 G N1 1 19 C N3 2.900 2.400 3.300 3.111 3.027 3.161 . 0 0 "[ . 1]" 1
4 1 1 G N2 1 19 C O2 2.900 2.400 3.300 2.976 2.838 3.048 . 0 0 "[ . 1]" 1
5 1 1 G O6 1 19 C H42 1.900 . 2.300 2.143 2.118 2.196 . 0 0 "[ . 1]" 1
6 1 1 G O6 1 19 C N4 2.900 2.400 3.300 3.149 3.119 3.206 . 0 0 "[ . 1]" 1
7 1 2 G H1 1 18 C N3 1.900 . 2.300 2.080 2.039 2.131 . 0 0 "[ . 1]" 1
8 1 2 G H22 1 18 C O2 1.900 . 2.300 1.948 1.910 2.019 . 0 0 "[ . 1]" 1
9 1 2 G N1 1 18 C N3 2.900 2.400 3.300 3.083 3.046 3.132 . 0 0 "[ . 1]" 1
10 1 2 G N2 1 18 C O2 2.900 2.400 3.300 2.958 2.921 3.027 . 0 0 "[ . 1]" 1
11 1 2 G O6 1 18 C H42 1.900 . 2.300 2.099 2.057 2.131 . 0 0 "[ . 1]" 1
12 1 2 G O6 1 18 C N4 2.900 2.400 3.300 3.102 3.065 3.133 . 0 0 "[ . 1]" 1
13 1 3 A H62 1 17 U O4 1.900 . 2.300 1.746 1.709 1.800 . 0 0 "[ . 1]" 1
14 1 3 A N1 1 17 U H3 1.900 . 2.300 1.792 1.771 1.816 . 0 0 "[ . 1]" 1
15 1 3 A N1 1 17 U N3 2.900 2.400 3.300 2.798 2.778 2.819 . 0 0 "[ . 1]" 1
16 1 3 A N6 1 17 U O4 2.900 2.400 3.300 2.754 2.720 2.808 . 0 0 "[ . 1]" 1
17 1 4 A H62 1 16 U O4 1.900 . 2.300 1.714 1.669 1.755 . 0 0 "[ . 1]" 1
18 1 4 A N1 1 16 U H3 1.900 . 2.300 1.760 1.731 1.813 . 0 0 "[ . 1]" 1
19 1 4 A N1 1 16 U N3 2.900 2.400 3.300 2.772 2.742 2.824 . 0 0 "[ . 1]" 1
20 1 4 A N6 1 16 U O4 2.900 2.400 3.300 2.723 2.678 2.763 . 0 0 "[ . 1]" 1
21 1 5 A H62 1 15 U O4 1.900 . 2.300 1.908 1.852 1.992 . 0 0 "[ . 1]" 1
22 1 5 A N1 1 15 U H3 1.900 . 2.300 1.769 1.739 1.862 . 0 0 "[ . 1]" 1
23 1 5 A N1 1 15 U N3 2.900 2.400 3.300 2.771 2.747 2.862 . 0 0 "[ . 1]" 1
24 1 5 A N6 1 15 U O4 2.900 2.400 3.300 2.917 2.861 2.998 . 0 0 "[ . 1]" 1
25 1 6 U H3 1 14 A N1 1.900 . 2.300 1.762 1.723 1.826 . 0 0 "[ . 1]" 1
26 1 6 U N3 1 14 A N1 2.900 2.400 3.300 2.767 2.733 2.835 . 0 0 "[ . 1]" 1
27 1 6 U O4 1 14 A H62 1.900 . 2.300 1.852 1.758 1.904 . 0 0 "[ . 1]" 1
28 1 6 U O4 1 14 A N6 2.900 2.400 3.300 2.860 2.766 2.910 . 0 0 "[ . 1]" 1
29 1 7 U H3 1 13 A N1 1.900 . 2.300 2.193 2.126 2.246 . 0 0 "[ . 1]" 1
30 1 7 U N3 1 13 A N1 2.900 2.400 3.300 3.177 3.109 3.222 . 0 0 "[ . 1]" 1
31 1 7 U O4 1 13 A H62 1.900 . 2.300 2.236 2.163 2.299 . 0 0 "[ . 1]" 1
32 1 7 U O4 1 13 A N6 2.900 2.400 3.300 3.233 3.162 3.299 . 0 0 "[ . 1]" 1
33 1 8 A H62 1 12 U O4 1.900 . 2.300 2.110 1.830 2.206 . 0 0 "[ . 1]" 1
34 1 8 A N1 1 12 U H3 1.900 . 2.300 2.250 1.965 2.335 0.035 5 0 "[ . 1]" 1
35 1 8 A N1 1 12 U N3 2.900 2.400 3.300 3.231 2.958 3.321 0.021 5 0 "[ . 1]" 1
36 1 8 A N6 1 12 U O4 2.900 2.400 3.300 3.032 2.792 3.143 . 0 0 "[ . 1]" 1
stop_
save_
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