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 |
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455036 |
8drh   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_8drh
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 22
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 0.023
_Distance_constraint_stats_list.Viol_max 0.012
_Distance_constraint_stats_list.Viol_rms 0.0034
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0077
_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 0.000 0.000 . 0 "[ ]"
1 2 DC 0.000 0.000 . 0 "[ ]"
1 3 DG 0.000 0.000 . 0 "[ ]"
1 4 DT 0.000 0.000 1 0 "[ ]"
1 5 DC 0.000 0.000 . 0 "[ ]"
1 6 DA 0.012 0.012 1 0 "[ ]"
1 7 DG 0.000 0.000 . 0 "[ ]"
1 8 DG 0.011 0.011 1 0 "[ ]"
2 1 C 0.011 0.011 1 0 "[ ]"
2 2 C 0.000 0.000 . 0 "[ ]"
2 3 U 0.012 0.012 1 0 "[ ]"
2 4 G 0.000 0.000 . 0 "[ ]"
2 5 A 0.000 0.000 1 0 "[ ]"
2 6 C 0.000 0.000 . 0 "[ ]"
2 7 G 0.000 0.000 . 0 "[ ]"
2 8 C 0.000 0.000 . 0 "[ ]"
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 N1 2 8 C N3 . 2.850 3.050 2.959 2.959 2.959 . 0 0 "[ ]" 1
2 1 1 DG N2 2 8 C O2 . 2.760 2.960 2.907 2.907 2.907 . 0 0 "[ ]" 1
3 1 1 DG O6 2 8 C N4 . 2.810 3.010 2.922 2.922 2.922 . 0 0 "[ ]" 1
4 1 2 DC N3 2 7 G N1 . 2.850 3.050 2.933 2.933 2.933 . 0 0 "[ ]" 1
5 1 2 DC N4 2 7 G O6 . 2.810 3.010 2.891 2.891 2.891 . 0 0 "[ ]" 1
6 1 2 DC O2 2 7 G N2 . 2.760 2.960 2.912 2.912 2.912 . 0 0 "[ ]" 1
7 1 3 DG N1 2 6 C N3 . 2.850 3.050 2.888 2.888 2.888 . 0 0 "[ ]" 1
8 1 3 DG N2 2 6 C O2 . 2.760 2.960 2.919 2.919 2.919 . 0 0 "[ ]" 1
9 1 3 DG O6 2 6 C N4 . 2.810 3.010 2.917 2.917 2.917 . 0 0 "[ ]" 1
10 1 4 DT N3 2 5 A N1 . 2.720 2.920 2.920 2.920 2.920 0.000 1 0 "[ ]" 1
11 1 4 DT O4 2 5 A N6 . 2.850 3.050 2.943 2.943 2.943 . 0 0 "[ ]" 1
12 1 5 DC N3 2 4 G N1 . 2.850 3.050 2.943 2.943 2.943 . 0 0 "[ ]" 1
13 1 5 DC N4 2 4 G O6 . 2.810 3.010 2.910 2.910 2.910 . 0 0 "[ ]" 1
14 1 5 DC O2 2 4 G N2 . 2.760 2.960 2.908 2.908 2.908 . 0 0 "[ ]" 1
15 1 6 DA N1 2 3 U N3 . 2.720 2.920 2.932 2.932 2.932 0.012 1 0 "[ ]" 1
16 1 6 DA N6 2 3 U O4 . 2.850 3.050 2.925 2.925 2.925 . 0 0 "[ ]" 1
17 1 7 DG N1 2 2 C N3 . 2.850 3.050 2.896 2.896 2.896 . 0 0 "[ ]" 1
18 1 7 DG N2 2 2 C O2 . 2.760 2.960 2.889 2.889 2.889 . 0 0 "[ ]" 1
19 1 7 DG O6 2 2 C N4 . 2.810 3.010 2.930 2.930 2.930 . 0 0 "[ ]" 1
20 1 8 DG N1 2 1 C N3 . 2.850 3.050 2.906 2.906 2.906 . 0 0 "[ ]" 1
21 1 8 DG N2 2 1 C O2 . 2.760 2.960 2.971 2.971 2.971 0.011 1 0 "[ ]" 1
22 1 8 DG O6 2 1 C N4 . 2.810 3.010 2.936 2.936 2.936 . 0 0 "[ ]" 1
stop_
save_
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