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 |
|
|
553289 |
2lzk   |
18762 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lzk
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 23
_Distance_constraint_stats_list.Viol_total 16.510
_Distance_constraint_stats_list.Viol_max 0.331
_Distance_constraint_stats_list.Viol_rms 0.0701
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0300
_Distance_constraint_stats_list.Viol_average_violations_only 0.1436
_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 6 DG 0.000 0.000 . 0 "[ .]"
1 7 DC 0.000 0.000 . 0 "[ .]"
2 5 DG 3.302 0.331 2 0 "[ .]"
2 6 DC 0.000 0.000 . 0 "[ .]"
3 1 14L 3.302 0.331 2 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 6 DG H1 2 6 DC H41 4.500 4.000 5.000 4.301 4.050 4.509 . 0 0 "[ .]" 1
2 1 6 DG H1 2 6 DC H42 7.500 4.000 8.000 5.850 5.440 6.128 . 0 0 "[ .]" 1
3 1 6 DG H1' 3 1 14L H1 4.500 3.500 5.000 4.413 4.241 4.588 . 0 0 "[ .]" 1
4 1 6 DG H1' 3 1 14L H2 3.000 2.500 3.500 3.008 2.712 3.256 . 0 0 "[ .]" 1
5 1 6 DG H2'' 3 1 14L H3 6.500 5.000 7.000 6.263 5.775 6.672 . 0 0 "[ .]" 1
6 1 7 DC H1' 3 1 14L H1 6.500 5.000 7.000 5.611 5.016 6.138 . 0 0 "[ .]" 1
7 1 7 DC H1' 3 1 14L H14 6.500 5.000 7.000 5.988 5.222 6.506 . 0 0 "[ .]" 1
8 1 7 DC H1' 3 1 14L H2 6.500 5.000 7.000 6.033 5.730 6.415 . 0 0 "[ .]" 1
9 1 7 DC H6 3 1 14L H2 6.500 5.000 7.000 5.120 5.027 5.201 . 0 0 "[ .]" 1
10 2 5 DG H1' 3 1 14L H10 4.000 3.000 4.500 4.027 3.861 4.148 . 0 0 "[ .]" 1
11 2 5 DG H1' 3 1 14L H7 5.000 4.000 5.500 5.360 5.289 5.430 . 0 0 "[ .]" 1
12 2 5 DG H1' 3 1 14L H8 4.000 3.000 4.500 4.063 3.988 4.096 . 0 0 "[ .]" 1
13 2 5 DG H1' 3 1 14L H9 5.000 4.000 5.500 3.771 3.669 3.909 0.331 2 0 "[ .]" 1
14 2 5 DG H2' 3 1 14L H7 6.500 5.000 7.000 5.194 4.932 5.507 0.068 5 0 "[ .]" 1
15 2 5 DG H2' 3 1 14L H8 4.000 3.000 4.500 4.501 4.337 4.676 0.176 2 0 "[ .]" 1
16 2 5 DG H2' 3 1 14L H9 6.500 5.000 7.000 5.532 5.434 5.638 . 0 0 "[ .]" 1
17 2 5 DG H2'' 3 1 14L H8 4.000 3.000 4.500 2.857 2.752 2.951 0.248 1 0 "[ .]" 1
18 2 5 DG H2'' 3 1 14L H9 5.000 4.000 5.500 4.000 3.914 4.092 0.086 1 0 "[ .]" 1
19 2 5 DG H3' 3 1 14L H9 6.500 5.000 7.000 5.136 4.905 5.474 0.095 3 0 "[ .]" 1
20 2 5 DG H8 3 1 14L H7 5.000 4.000 5.500 3.857 3.758 3.953 0.242 4 0 "[ .]" 1
21 2 5 DG H8 3 1 14L H8 4.000 3.000 4.500 4.047 3.948 4.153 . 0 0 "[ .]" 1
22 2 5 DG H8 3 1 14L H9 5.000 4.000 5.500 5.326 5.251 5.405 . 0 0 "[ .]" 1
stop_
save_
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