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 |
|
|
610429 |
2na1   |
25923 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2na1
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 31
_Distance_constraint_stats_list.Viol_count 309
_Distance_constraint_stats_list.Viol_total 6439.946
_Distance_constraint_stats_list.Viol_max 3.825
_Distance_constraint_stats_list.Viol_rms 0.8598
_Distance_constraint_stats_list.Viol_average_all_restraints 2.0774
_Distance_constraint_stats_list.Viol_average_violations_only 2.0841
_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 8 GLN 21.873 2.182 2 10 [*+********]
1 9 ILE 48.750 2.795 5 10 [*-**+*****]
1 10 LEU 141.941 3.286 5 10 [**-*+*****]
1 11 THR 102.530 3.092 6 10 [****-+****]
1 12 HIS 78.605 2.791 4 10 [***+****-*]
1 13 VAL 101.686 3.825 7 10 [******+**-]
1 14 ILE 74.909 2.735 10 10 [********-+]
1 15 GLU 54.619 2.779 6 10 [*****+**-*]
1 16 GLY 35.824 2.779 6 10 [**-**+****]
1 17 PHE 90.146 3.825 7 10 [**-***+***]
1 18 VAL 51.215 2.710 7 10 [**-***+***]
1 19 ILE 40.997 2.710 7 10 [******+**-]
1 21 GLU 107.698 3.286 5 10 [**-*+*****]
1 22 GLY 77.760 3.487 9 10 [******-*+*]
1 23 ALA 38.198 2.636 5 10 [*-**+*****]
1 24 GLU 42.721 3.487 9 10 [*-******+*]
1 33 LEU 24.807 2.625 2 10 [*+*-******]
1 34 LEU 50.201 2.657 7 10 [******+-**]
1 35 VAL 44.469 2.789 2 10 [*+*****-**]
1 36 GLY 19.075 2.789 2 10 [-+********]
1 37 ASN 9.440 1.609 8 6 "[ -** *+ *]"
1 38 LEU 9.440 1.609 8 6 "[ -** *+ *]"
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 8 GLN H 1 9 ILE H . . 1.800 3.011 1.792 3.982 2.182 2 8 "[*+* .-****]" 1
2 1 8 GLN HA 1 9 ILE H . . 1.800 2.776 2.196 3.548 1.748 5 9 "[*- *+*****]" 1
3 1 9 ILE H 1 10 LEU H . . 1.800 4.488 4.447 4.595 2.795 5 10 [**-*+*****] 1
4 1 10 LEU H 1 10 LEU HG . . 1.800 3.909 2.840 4.375 2.575 9 10 [***-****+*] 1
5 1 10 LEU H 1 11 THR H . . 1.800 4.432 4.362 4.461 2.661 6 10 [****-+****] 1
6 1 10 LEU H 1 11 THR HA . . 1.800 4.865 4.801 4.892 3.092 6 10 [***-*+****] 1
7 1 10 LEU HG 1 21 GLU H . . 1.800 4.574 4.169 5.086 3.286 5 10 [*-**+*****] 1
8 1 10 LEU H 1 21 GLU H . . 1.800 2.726 2.425 3.313 1.513 5 10 [**-*+*****] 1
9 1 11 THR H 1 12 HIS H . . 1.800 4.481 4.437 4.524 2.724 9 10 [******-*+*] 1
10 1 11 THR HA 1 21 GLU H . . 1.800 3.674 3.156 3.854 2.054 4 10 [***+-*****] 1
11 1 12 HIS H 1 13 VAL H . . 1.800 4.400 4.388 4.411 2.611 6 10 [*****+***-] 1
12 1 12 HIS H 1 21 GLU H . . 1.800 4.379 4.121 4.591 2.791 4 10 [***+****-*] 1
13 1 13 VAL H 1 14 ILE H . . 1.800 4.393 4.365 4.435 2.635 9 10 [**-*****+*] 1
14 1 13 VAL HA 1 17 PHE H . . 1.800 5.336 5.081 5.625 3.825 7 10 [***-**+***] 1
15 1 13 VAL HA 1 19 ILE H . . 1.800 3.239 2.999 3.432 1.632 6 10 [*****+***-] 1
16 1 14 ILE H 1 15 GLU H . . 1.800 4.493 4.424 4.535 2.735 10 10 [********-+] 1
17 1 14 ILE H 1 17 PHE H . . 1.800 4.005 3.772 4.262 2.462 7 10 [******+*-*] 1
18 1 15 GLU H 1 16 GLY H . . 1.800 4.569 4.558 4.579 2.779 6 10 [*****+***-] 1
19 1 16 GLY H 1 17 PHE H . . 1.800 2.613 2.565 2.714 0.914 8 10 [**-****+**] 1
20 1 17 PHE H 1 18 VAL H . . 1.800 4.260 4.171 4.363 2.563 9 10 [**-*****+*] 1
21 1 18 VAL H 1 19 ILE H . . 1.800 4.461 4.421 4.510 2.710 7 10 [******+*-*] 1
22 1 21 GLU H 1 22 GLY H . . 1.800 4.416 4.391 4.454 2.654 5 10 [****+*-***] 1
23 1 22 GLY H 1 23 ALA H . . 1.800 4.154 3.132 4.436 2.636 5 10 [****+*-***] 1
24 1 22 GLY H 1 24 GLU H . . 1.800 4.606 3.974 5.287 3.487 9 10 [***-****+*] 1
25 1 23 ALA H 1 24 GLU H . . 1.800 3.266 1.889 4.155 2.355 8 8 "[*-**.* +**]" 1
26 1 33 LEU HA 1 34 LEU H . . 1.800 3.005 2.144 3.549 1.749 3 9 "[* +***-***]" 1
27 1 33 LEU H 1 34 LEU H . . 1.800 3.076 2.377 4.425 2.625 2 10 [*+*-******] 1
28 1 34 LEU HA 1 35 VAL H . . 1.800 2.761 2.268 3.470 1.670 3 8 "[**+** -**]" 1
29 1 34 LEU H 1 35 VAL H . . 1.800 3.378 2.364 4.457 2.657 7 10 [******+*-*] 1
30 1 35 VAL H 1 36 GLY H . . 1.800 3.707 2.451 4.589 2.789 2 10 [-+********] 1
31 1 37 ASN HA 1 38 LEU H . . 1.800 2.744 2.104 3.409 1.609 8 6 "[ -** *+ *]" 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 12
_Distance_constraint_stats_list.Viol_count 108
_Distance_constraint_stats_list.Viol_total 256.983
_Distance_constraint_stats_list.Viol_max 0.742
_Distance_constraint_stats_list.Viol_rms 0.1625
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2142
_Distance_constraint_stats_list.Viol_average_violations_only 0.2379
_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 10 LEU 4.382 0.444 5 0 "[ . 1]"
1 12 HIS 9.307 0.369 9 0 "[ . 1]"
1 14 ILE 12.009 0.742 7 4 "[* . +* -]"
1 17 PHE 12.009 0.742 7 4 "[* . +* -]"
1 19 ILE 9.307 0.369 9 0 "[ . 1]"
1 21 GLU 4.382 0.444 5 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 10 LEU H 1 21 GLU O . . 1.800 1.965 1.833 2.244 0.444 5 0 "[ . 1]" 2
2 1 10 LEU N 1 21 GLU O . . 2.700 2.866 2.744 3.081 0.381 5 0 "[ . 1]" 2
3 1 10 LEU O 1 21 GLU H . . 1.800 1.812 1.718 2.074 0.274 4 0 "[ . 1]" 2
4 1 10 LEU O 1 21 GLU N . . 2.700 2.743 2.642 3.021 0.321 4 0 "[ . 1]" 2
5 1 12 HIS H 1 19 ILE O . . 1.800 1.949 1.834 2.043 0.243 1 0 "[ . 1]" 2
6 1 12 HIS N 1 19 ILE O . . 2.700 2.895 2.736 3.015 0.315 8 0 "[ . 1]" 2
7 1 12 HIS O 1 19 ILE H . . 1.800 2.101 2.027 2.169 0.369 9 0 "[ . 1]" 2
8 1 12 HIS O 1 19 ILE N . . 2.700 2.987 2.899 3.031 0.331 4 0 "[ . 1]" 2
9 1 14 ILE H 1 17 PHE O . . 1.800 2.252 2.049 2.542 0.742 7 4 "[- . +* *]" 2
10 1 14 ILE N 1 17 PHE O . . 2.700 3.072 2.893 3.346 0.646 7 4 "[* . +* -]" 2
11 1 14 ILE O 1 17 PHE H . . 1.800 2.021 1.919 2.124 0.324 10 0 "[ . 1]" 2
12 1 14 ILE O 1 17 PHE N . . 2.700 2.850 2.670 3.028 0.328 10 0 "[ . 1]" 2
stop_
save_
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