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 |
|
|
589232 |
2n09   |
26536 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n09
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 25
_Distance_constraint_stats_list.Viol_count 9
_Distance_constraint_stats_list.Viol_total 2.838
_Distance_constraint_stats_list.Viol_max 0.069
_Distance_constraint_stats_list.Viol_rms 0.0074
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0315
_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 3 GLU 0.000 0.000 . 0 "[ . 1]"
1 4 GLY 0.250 0.069 8 0 "[ . 1]"
1 5 THR 0.275 0.069 8 0 "[ . 1]"
1 6 PHE 0.034 0.012 8 0 "[ . 1]"
1 7 THR 0.000 0.000 . 0 "[ . 1]"
1 8 SER 0.000 0.000 . 0 "[ . 1]"
1 9 ASP 0.000 0.000 . 0 "[ . 1]"
1 10 PHE 0.000 0.000 . 0 "[ . 1]"
1 11 PHE 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 3 GLU HA 1 4 GLY H 0.000 . 3.500 3.482 3.461 3.492 . 0 0 "[ . 1]" 1
2 1 3 GLU HA 1 5 THR H 0.000 . 6.000 4.183 3.666 4.637 . 0 0 "[ . 1]" 1
3 1 3 GLU HB2 1 4 GLY H 0.000 . 6.000 3.626 2.858 4.085 . 0 0 "[ . 1]" 1
4 1 3 GLU HB3 1 4 GLY H 0.000 . 6.000 3.401 2.885 4.148 . 0 0 "[ . 1]" 1
5 1 3 GLU QG 1 4 GLY H 0.000 . 6.000 3.917 2.101 4.673 . 0 0 "[ . 1]" 1
6 1 4 GLY HA2 1 5 THR H 0.000 . 3.500 3.510 3.441 3.569 0.069 8 0 "[ . 1]" 1
7 1 4 GLY H 1 5 THR H 0.000 . 5.000 2.675 2.298 2.959 . 0 0 "[ . 1]" 1
8 1 5 THR HA 1 6 PHE H 0.000 . 2.700 2.646 2.483 2.712 0.012 8 0 "[ . 1]" 1
9 1 5 THR HA 1 7 THR H 0.000 . 5.000 4.447 4.241 4.629 . 0 0 "[ . 1]" 1
10 1 5 THR H 1 6 PHE H 0.000 . 5.000 4.602 4.492 4.638 . 0 0 "[ . 1]" 1
11 1 5 THR H 1 7 THR H 0.000 . 6.000 5.513 5.325 5.721 . 0 0 "[ . 1]" 1
12 1 6 PHE H 1 6 PHE HB3 0.000 . 2.700 2.545 2.426 2.709 0.009 8 0 "[ . 1]" 1
13 1 6 PHE HB3 1 7 THR H 0.000 . 3.500 2.803 2.641 2.944 . 0 0 "[ . 1]" 1
14 1 6 PHE HB2 1 7 THR H 0.000 . 5.000 3.985 3.865 4.026 . 0 0 "[ . 1]" 1
15 1 6 PHE H 1 7 THR H 0.000 . 5.000 2.683 2.501 2.798 . 0 0 "[ . 1]" 1
16 1 7 THR H 1 8 SER H 0.000 . 5.000 2.901 2.733 3.220 . 0 0 "[ . 1]" 1
17 1 8 SER HA 1 9 ASP H 0.000 . 6.000 3.500 3.478 3.540 . 0 0 "[ . 1]" 1
18 1 8 SER HA 1 10 PHE H 0.000 . 6.000 4.307 3.632 5.346 . 0 0 "[ . 1]" 1
19 1 8 SER QB 1 9 ASP H 0.000 . 6.000 2.859 2.553 3.418 . 0 0 "[ . 1]" 1
20 1 8 SER H 1 9 ASP H 0.000 . 5.000 2.425 2.284 2.634 . 0 0 "[ . 1]" 1
21 1 9 ASP HA 1 10 PHE H 0.000 . 5.000 3.469 3.082 3.572 . 0 0 "[ . 1]" 1
22 1 9 ASP H 1 10 PHE H 0.000 . 5.000 2.829 2.647 3.205 . 0 0 "[ . 1]" 1
23 1 10 PHE HA 1 11 PHE H 0.000 . 5.000 2.903 2.151 3.565 . 0 0 "[ . 1]" 1
24 1 9 ASP QB 1 10 PHE HA 0.000 . 6.000 4.201 3.815 4.632 . 0 0 "[ . 1]" 1
25 1 10 PHE H 1 11 PHE H 0.000 . 5.000 4.087 2.629 4.622 . 0 0 "[ . 1]" 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 10
_Distance_constraint_stats_list.Viol_count 22
_Distance_constraint_stats_list.Viol_total 1.722
_Distance_constraint_stats_list.Viol_max 0.025
_Distance_constraint_stats_list.Viol_rms 0.0043
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0078
_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 1 HIS 0.025 0.012 4 0 "[ . 1]"
1 2 ABA 0.063 0.016 8 0 "[ . 1]"
1 4 GLY 0.030 0.012 4 0 "[ . 1]"
1 5 THR 0.072 0.016 8 0 "[ . 1]"
1 6 PHE 0.070 0.025 1 0 "[ . 1]"
1 8 SER 0.004 0.004 4 0 "[ . 1]"
1 9 ASP 0.010 0.010 8 0 "[ . 1]"
1 10 PHE 0.070 0.025 1 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 HIS O 1 4 GLY H 1.880 . 2.300 2.199 2.057 2.312 0.012 4 0 "[ . 1]" 2
2 1 1 HIS O 1 4 GLY N 2.880 2.580 3.300 3.114 2.975 3.279 . 0 0 "[ . 1]" 2
3 1 2 ABA O 1 5 THR H 1.880 . 2.300 2.255 1.931 2.316 0.016 8 0 "[ . 1]" 2
4 1 2 ABA O 1 5 THR N 2.880 2.580 3.300 3.000 2.785 3.238 . 0 0 "[ . 1]" 2
5 1 5 THR O 1 9 ASP H 1.880 . 2.300 1.923 1.652 2.310 0.010 8 0 "[ . 1]" 2
6 1 5 THR O 1 9 ASP N 2.880 2.580 3.300 2.814 2.583 3.228 . 0 0 "[ . 1]" 2
7 1 4 GLY O 1 8 SER H 1.880 . 2.300 2.025 1.766 2.304 0.004 4 0 "[ . 1]" 2
8 1 4 GLY O 1 8 SER N 2.880 2.580 3.300 2.883 2.636 3.162 . 0 0 "[ . 1]" 2
9 1 6 PHE O 1 10 PHE H 1.880 . 2.300 2.209 1.906 2.325 0.025 1 0 "[ . 1]" 2
10 1 6 PHE O 1 10 PHE N 2.880 2.580 3.300 2.967 2.564 3.195 0.016 1 0 "[ . 1]" 2
stop_
save_
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