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 |
|
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541967 |
2lod   |
18209 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lod
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 23
_Distance_constraint_stats_list.Viol_count 11
_Distance_constraint_stats_list.Viol_total 1.124
_Distance_constraint_stats_list.Viol_max 0.025
_Distance_constraint_stats_list.Viol_rms 0.0026
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0102
_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 0.047 0.013 3 0 "[ . 1]"
1 2 DG 0.037 0.019 10 0 "[ . 1]"
1 3 DG 0.000 0.000 . 0 "[ . 1]"
1 6 DG 0.025 0.025 10 0 "[ . 1]"
1 7 DG 0.040 0.019 10 0 "[ . 1]"
1 8 DG 0.000 0.000 . 0 "[ . 1]"
1 14 DG 0.000 0.000 . 0 "[ . 1]"
1 15 DG 0.000 0.000 . 0 "[ . 1]"
1 16 DG 0.047 0.013 3 0 "[ . 1]"
1 20 DG 0.025 0.025 10 0 "[ . 1]"
1 21 DG 0.003 0.003 4 0 "[ . 1]"
1 22 DG 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 DG H1 1 16 DG O6 1.900 . 2.400 1.888 1.850 1.917 . 0 0 "[ . 1]" 1
2 1 1 DG H21 1 16 DG N7 2.100 . 2.600 1.904 1.887 1.949 0.013 3 0 "[ . 1]" 1
3 1 1 DG N7 1 6 DG H21 2.100 . 2.600 2.119 2.104 2.138 . 0 0 "[ . 1]" 1
4 1 1 DG O6 1 6 DG H1 1.900 . 2.400 1.800 1.782 1.822 . 0 0 "[ . 1]" 1
5 1 2 DG H1 1 7 DG O6 1.900 . 2.400 1.893 1.860 1.924 . 0 0 "[ . 1]" 1
6 1 2 DG H21 1 7 DG N7 2.100 . 2.600 1.968 1.881 2.126 0.019 10 0 "[ . 1]" 1
7 1 2 DG N7 1 15 DG H21 2.100 . 2.600 2.119 2.053 2.136 . 0 0 "[ . 1]" 1
8 1 2 DG O6 1 15 DG H1 1.900 . 2.400 1.761 1.741 1.780 . 0 0 "[ . 1]" 1
9 1 3 DG H1 1 8 DG O6 1.900 . 2.400 1.821 1.740 1.890 . 0 0 "[ . 1]" 1
10 1 3 DG H21 1 8 DG N7 2.100 . 2.600 2.086 1.961 2.155 . 0 0 "[ . 1]" 1
11 1 3 DG N7 1 14 DG H21 2.100 . 2.600 2.070 2.021 2.117 . 0 0 "[ . 1]" 1
12 1 3 DG O6 1 14 DG H1 1.900 . 2.400 1.849 1.806 1.904 . 0 0 "[ . 1]" 1
13 1 6 DG N7 1 20 DG H21 2.100 . 2.600 1.949 1.875 2.066 0.025 10 0 "[ . 1]" 1
14 1 6 DG O6 1 20 DG H1 1.900 . 2.400 1.907 1.867 1.926 . 0 0 "[ . 1]" 1
15 1 7 DG H1 1 21 DG O6 1.900 . 2.400 1.856 1.797 1.905 . 0 0 "[ . 1]" 1
16 1 7 DG H21 1 21 DG N7 2.100 . 2.600 2.035 1.897 2.117 0.003 4 0 "[ . 1]" 1
17 1 8 DG H1 1 22 DG O6 1.900 . 2.400 1.832 1.780 1.887 . 0 0 "[ . 1]" 1
18 1 8 DG H21 1 22 DG N7 2.100 . 2.600 2.063 1.915 2.120 . 0 0 "[ . 1]" 1
19 1 14 DG N7 1 22 DG H21 2.100 . 2.600 2.103 2.048 2.137 . 0 0 "[ . 1]" 1
20 1 14 DG O6 1 22 DG H1 1.900 . 2.400 1.834 1.792 1.885 . 0 0 "[ . 1]" 1
21 1 15 DG N7 1 21 DG H21 2.100 . 2.600 2.090 1.997 2.138 . 0 0 "[ . 1]" 1
22 1 15 DG O6 1 21 DG H1 1.900 . 2.400 1.809 1.788 1.830 . 0 0 "[ . 1]" 1
23 1 16 DG H21 1 20 DG N7 2.100 . 2.600 2.109 2.063 2.131 . 0 0 "[ . 1]" 1
stop_
save_
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