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 |
|
|
611124 |
5tww   |
30203 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5tww
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 28
_Distance_constraint_stats_list.Viol_count 12
_Distance_constraint_stats_list.Viol_total 11.371
_Distance_constraint_stats_list.Viol_max 0.688
_Distance_constraint_stats_list.Viol_rms 0.0874
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0162
_Distance_constraint_stats_list.Viol_average_violations_only 0.1895
_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 ALA 1.760 0.688 2 2 "[ +- .]"
1 5 ALA 0.229 0.072 5 0 "[ .]"
1 6 ARG 1.989 0.688 2 2 "[ +- .]"
1 7 ALA 0.000 0.000 . 0 "[ .]"
1 8 ALA 0.000 0.000 . 0 "[ .]"
1 9 ARG 0.000 0.000 . 0 "[ .]"
1 10 ALA 0.000 0.000 . 0 "[ .]"
1 11 ALA 0.285 0.072 5 0 "[ .]"
1 12 ARG 0.285 0.072 5 0 "[ .]"
1 13 ALA 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 3 ALA HA 1 6 ARG H 0.000 . 6.000 3.521 3.181 3.811 . 0 0 "[ .]" 1
2 1 3 ALA HA 1 7 ALA H 0.000 . 6.000 3.783 3.227 4.262 . 0 0 "[ .]" 1
3 1 3 ALA H 1 5 ALA H 0.000 . 6.000 4.015 3.718 4.509 . 0 0 "[ .]" 1
4 1 3 ALA H 1 6 ARG QG 0.000 . 6.000 6.104 4.871 6.688 0.688 2 2 "[ +- .]" 1
5 1 5 ALA HA 1 6 ARG H 0.000 . 3.500 3.546 3.509 3.572 0.072 5 0 "[ .]" 1
6 1 5 ALA HA 1 8 ALA H 0.000 . 5.000 3.570 3.232 3.816 . 0 0 "[ .]" 1
7 1 5 ALA H 1 6 ARG H 0.000 . 3.500 2.655 2.399 2.907 . 0 0 "[ .]" 1
8 1 3 ALA MB 1 5 ALA H 0.000 . 6.000 4.458 4.076 4.904 . 0 0 "[ .]" 1
9 1 6 ARG HA 1 7 ALA H 0.000 . 5.000 3.537 3.484 3.571 . 0 0 "[ .]" 1
10 1 6 ARG HA 1 9 ARG H 0.000 . 5.000 3.807 3.500 4.258 . 0 0 "[ .]" 1
11 1 6 ARG H 1 7 ALA H 0.000 . 5.000 2.780 2.653 2.943 . 0 0 "[ .]" 1
12 1 5 ALA MB 1 6 ARG H 0.000 . 6.000 2.488 2.179 2.722 . 0 0 "[ .]" 1
13 1 7 ALA HA 1 10 ALA H 0.000 . 5.000 3.732 3.264 4.264 . 0 0 "[ .]" 1
14 1 7 ALA HA 1 11 ALA H 0.000 . 6.000 4.094 3.303 4.760 . 0 0 "[ .]" 1
15 1 7 ALA HA 1 8 ALA H 0.000 . 5.000 3.521 3.475 3.560 . 0 0 "[ .]" 1
16 1 7 ALA H 1 8 ALA H 0.000 . 5.000 2.588 2.385 2.721 . 0 0 "[ .]" 1
17 1 8 ALA HA 1 11 ALA H 0.000 . 5.000 3.719 3.466 4.262 . 0 0 "[ .]" 1
18 1 9 ARG HA 1 12 ARG H 0.000 . 5.000 3.978 3.478 4.316 . 0 0 "[ .]" 1
19 1 9 ARG HA 1 10 ALA H 0.000 . 5.000 3.520 3.479 3.550 . 0 0 "[ .]" 1
20 1 10 ALA HA 1 13 ALA H 0.000 . 6.000 4.017 3.681 4.553 . 0 0 "[ .]" 1
21 1 10 ALA HA 1 11 ALA H 0.000 . 5.000 3.513 3.454 3.569 . 0 0 "[ .]" 1
22 1 10 ALA H 1 11 ALA H 0.000 . 5.000 2.684 2.503 3.040 . 0 0 "[ .]" 1
23 1 11 ALA HA 1 12 ARG H 0.000 . 3.500 3.555 3.492 3.572 0.072 5 0 "[ .]" 1
24 1 11 ALA H 1 12 ARG H 0.000 . 6.000 2.751 2.580 3.012 . 0 0 "[ .]" 1
25 1 9 ARG QB 1 11 ALA H 0.000 . 6.000 4.788 4.128 5.438 . 0 0 "[ .]" 1
26 1 12 ARG HA 1 13 ALA H 0.000 . 5.000 3.516 3.494 3.546 . 0 0 "[ .]" 1
27 1 12 ARG H 1 13 ALA H 0.000 . 6.000 2.616 2.399 2.749 . 0 0 "[ .]" 1
28 1 10 ALA MB 1 12 ARG H 0.000 . 6.000 4.790 4.051 5.174 . 0 0 "[ .]" 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 13
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 0.382
_Distance_constraint_stats_list.Viol_max 0.059
_Distance_constraint_stats_list.Viol_rms 0.0074
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0012
_Distance_constraint_stats_list.Viol_average_violations_only 0.0109
_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 ALA 0.002 0.001 1 0 "[ .]"
1 5 ALA 0.008 0.008 2 0 "[ .]"
1 6 ARG 0.001 0.001 4 0 "[ .]"
1 7 ALA 0.066 0.059 2 0 "[ .]"
1 8 ALA 0.002 0.002 4 0 "[ .]"
1 9 ARG 0.008 0.008 2 0 "[ .]"
1 10 ALA 0.001 0.001 4 0 "[ .]"
1 11 ALA 0.064 0.059 2 0 "[ .]"
1 12 ARG 0.002 0.002 4 0 "[ .]"
1 13 ALA 0.000 0.000 . 0 "[ .]"
1 14 NH2 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 3 ALA O 1 7 ALA H 2.000 . 2.420 1.945 1.728 2.419 . 0 0 "[ .]" 2
2 1 3 ALA O 1 7 ALA N 3.000 2.700 3.420 2.899 2.699 3.395 0.001 1 0 "[ .]" 2
3 1 5 ALA O 1 9 ARG H 2.000 . 2.420 1.954 1.769 2.392 . 0 0 "[ .]" 2
4 1 5 ALA O 1 9 ARG N 3.000 2.700 3.420 2.876 2.692 3.330 0.008 2 0 "[ .]" 2
5 1 6 ARG O 1 10 ALA H 2.000 . 2.420 2.337 2.146 2.421 0.001 4 0 "[ .]" 2
6 1 6 ARG O 1 10 ALA N 3.000 2.700 3.420 3.231 3.055 3.369 . 0 0 "[ .]" 2
7 1 8 ALA O 1 12 ARG H 2.000 . 2.420 2.087 1.908 2.363 . 0 0 "[ .]" 2
8 1 8 ALA O 1 12 ARG N 3.000 2.700 3.420 2.971 2.698 3.234 0.002 4 0 "[ .]" 2
9 1 7 ALA O 1 11 ALA H 2.000 . 2.420 2.247 1.820 2.479 0.059 2 0 "[ .]" 2
10 1 7 ALA O 1 11 ALA N 3.000 2.700 3.420 3.076 2.695 3.271 0.005 4 0 "[ .]" 2
11 1 10 ALA O 1 14 NH2 N 3.000 2.700 3.420 2.924 2.706 3.321 . 0 0 "[ .]" 2
12 1 9 ARG O 1 13 ALA H 2.000 . 2.520 2.127 1.832 2.424 . 0 0 "[ .]" 2
13 1 9 ARG O 1 13 ALA N 3.000 2.700 3.520 2.870 2.705 3.049 . 0 0 "[ .]" 2
stop_
save_
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