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 |
|
|
482078 |
1juu   |
5164 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1juu
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 340
_Distance_constraint_stats_list.Viol_total 736.206
_Distance_constraint_stats_list.Viol_max 0.472
_Distance_constraint_stats_list.Viol_rms 0.0739
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0837
_Distance_constraint_stats_list.Viol_average_violations_only 0.1083
_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 2 DC 5.333 0.472 17 0 "[ . 1 . 2]"
1 3 DA 12.466 0.472 17 0 "[ . 1 . 2]"
1 4 DT 8.846 0.148 17 0 "[ . 1 . 2]"
1 6 DA 5.733 0.188 15 0 "[ . 1 . 2]"
1 7 DT 11.728 0.188 15 0 "[ . 1 . 2]"
1 8 DT 4.317 0.107 13 0 "[ . 1 . 2]"
1 9 DT 5.585 0.233 13 0 "[ . 1 . 2]"
1 10 DA 3.041 0.099 15 0 "[ . 1 . 2]"
1 11 DC 0.000 0.000 . 0 "[ . 1 . 2]"
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 11 DC H2'' 1 11 DC H6 0.000 2.700 3.700 3.510 3.458 3.587 . 0 0 "[ . 1 . 2]" 1
2 1 2 DC H2' 1 3 DA H8 0.000 4.000 5.000 5.267 5.186 5.472 0.472 17 0 "[ . 1 . 2]" 1
3 1 9 DT H2' 1 10 DA H8 0.000 4.000 5.000 3.936 3.901 3.962 0.099 11 0 "[ . 1 . 2]" 1
4 1 4 DT H2' 1 4 DT H6 0.000 . 3.000 2.132 2.122 2.165 . 0 0 "[ . 1 . 2]" 1
5 1 8 DT H2' 1 8 DT H6 0.000 2.200 3.200 2.166 2.160 2.174 0.040 1 0 "[ . 1 . 2]" 1
6 1 7 DT H2' 1 8 DT H6 0.000 2.200 3.200 3.282 3.272 3.285 0.085 17 0 "[ . 1 . 2]" 1
7 1 8 DT H2'' 1 8 DT H6 0.000 2.700 3.700 3.433 3.413 3.456 . 0 0 "[ . 1 . 2]" 1
8 1 7 DT H2'' 1 8 DT H6 0.000 2.700 3.700 2.600 2.593 2.608 0.107 13 0 "[ . 1 . 2]" 1
9 1 9 DT H2'' 1 9 DT H6 0.000 4.400 5.300 4.184 4.167 4.197 0.233 13 0 "[ . 1 . 2]" 1
10 1 7 DT H2'' 1 7 DT H6 0.000 2.300 3.300 3.418 3.411 3.422 0.122 2 0 "[ . 1 . 2]" 1
11 1 6 DA H2' 1 7 DT H6 0.000 3.000 4.000 4.109 4.101 4.118 0.118 9 0 "[ . 1 . 2]" 1
12 1 6 DA H2'' 1 7 DT H6 0.000 3.000 4.000 2.822 2.812 2.834 0.188 15 0 "[ . 1 . 2]" 1
13 1 3 DA H2' 1 4 DT H6 0.000 2.700 3.700 3.794 3.789 3.802 0.102 9 0 "[ . 1 . 2]" 1
14 1 3 DA H2'' 1 4 DT H6 0.000 2.700 3.700 2.618 2.599 2.634 0.101 19 0 "[ . 1 . 2]" 1
15 1 7 DT H2' 1 7 DT H6 0.000 . 3.000 2.065 2.060 2.074 . 0 0 "[ . 1 . 2]" 1
16 1 4 DT H2'' 1 4 DT H6 0.000 2.500 3.500 3.567 3.556 3.594 0.094 17 0 "[ . 1 . 2]" 1
17 1 10 DA H1' 1 10 DA H8 0.000 2.700 3.700 3.788 3.782 3.799 0.099 15 0 "[ . 1 . 2]" 1
18 1 3 DA H1' 1 3 DA H8 0.000 2.700 3.700 3.844 3.831 3.848 0.148 8 0 "[ . 1 . 2]" 1
19 1 6 DA H1' 1 6 DA H8 0.000 3.100 4.100 3.944 3.940 3.947 . 0 0 "[ . 1 . 2]" 1
20 1 4 DT H3' 1 4 DT H6 0.000 4.000 5.000 3.969 3.966 3.979 0.034 11 0 "[ . 1 . 2]" 1
21 1 4 DT H1' 1 4 DT H6 0.000 4.000 5.000 3.868 3.852 3.874 0.148 17 0 "[ . 1 . 2]" 1
22 1 3 DA H1' 1 4 DT H6 0.000 4.000 5.000 3.963 3.945 3.993 0.055 3 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 4
_Distance_constraint_stats_list.Viol_count 41
_Distance_constraint_stats_list.Viol_total 18.547
_Distance_constraint_stats_list.Viol_max 0.035
_Distance_constraint_stats_list.Viol_rms 0.0133
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0116
_Distance_constraint_stats_list.Viol_average_violations_only 0.0226
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 3 DA 0.295 0.020 16 0 "[ . 1 . 2]"
1 4 DT 0.926 0.035 9 0 "[ . 1 . 2]"
1 5 DA 0.631 0.035 9 0 "[ . 1 . 2]"
1 6 DA 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 DT 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 DT 0.001 0.001 13 0 "[ . 1 . 2]"
1 10 DA 0.001 0.001 13 0 "[ . 1 . 2]"
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 4 DT H3 1 5 DA H2 . 3.400 4.400 4.432 4.429 4.435 0.035 9 0 "[ . 1 . 2]" 2
2 1 3 DA H2 1 4 DT H3 . 3.400 4.400 4.415 4.408 4.420 0.020 16 0 "[ . 1 . 2]" 2
3 1 6 DA H2 1 7 DT H3 . 3.400 4.400 4.167 4.043 4.367 . 0 0 "[ . 1 . 2]" 2
4 1 9 DT H3 1 10 DA H2 . 3.400 4.400 4.279 4.078 4.401 0.001 13 0 "[ . 1 . 2]" 2
stop_
save_
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