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 |
|
|
563891 |
2luw   |
18338 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2luw
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 589
_Distance_constraint_stats_list.Viol_total 16688.738
_Distance_constraint_stats_list.Viol_max 4.800
_Distance_constraint_stats_list.Viol_rms 1.1546
_Distance_constraint_stats_list.Viol_average_all_restraints 1.3459
_Distance_constraint_stats_list.Viol_average_violations_only 1.4167
_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 13 LEU 103.448 2.866 14 20 [*************+****-*]
1 15 GLY 16.281 1.120 2 17 "[*+****-******** * *]"
1 21 VAL 10.466 0.467 7 0 "[ . 1 . 2]"
1 23 TYR 4.416 0.426 11 0 "[ . 1 . 2]"
1 25 PHE 2.667 0.202 4 0 "[ . 1 . 2]"
1 27 VAL 81.685 2.251 11 20 [**********+********-]
1 31 ALA 33.354 1.117 13 20 [**********-*+*******]
1 33 ALA 79.024 2.182 8 20 [*******+**-*********]
1 35 VAL 72.743 2.017 4 20 [***+**************-*]
1 37 ILE 106.170 3.073 15 20 [**************+**-**]
1 45 ASP 29.593 1.195 14 18 "[** ******1***+**-***]"
1 47 TYR 22.717 0.974 8 15 "[* *** +**** -**** *]"
1 48 LEU 32.236 1.212 15 19 "[*****-********+* ***]"
1 49 LYS 24.154 1.193 17 12 "[* * .-** ** **+**2]"
1 50 ALA 90.622 4.800 17 20 [******-*********+***]
1 51 GLY 124.860 4.214 5 20 [****+*************-*]
1 59 TRP 90.622 4.800 17 20 [******-*********+***]
1 61 CYS 32.236 1.212 15 19 "[*****-********+* ***]"
1 70 GLU 106.170 3.073 15 20 [**************+**-**]
1 72 CYS 72.743 2.017 4 20 [***+**************-*]
1 74 VAL 79.024 2.182 8 20 [*******+**-*********]
1 76 ALA 33.354 1.117 13 20 [**********-*+*******]
1 80 THR 81.685 2.251 11 20 [**********+********-]
1 81 THR 124.860 4.214 5 20 [****+*************-*]
1 82 TYR 2.667 0.202 4 0 "[ . 1 . 2]"
1 83 HIS 24.154 1.193 17 12 "[* * .-** ** **+**2]"
1 84 VAL 4.416 0.426 11 0 "[ . 1 . 2]"
1 85 MET 22.717 0.974 8 15 "[* *** +**** -**** *]"
1 86 ILE 10.466 0.467 7 0 "[ . 1 . 2]"
1 87 LYS 29.593 1.195 14 18 "[** ******1***+**-***]"
1 92 TYR 16.281 1.120 2 17 "[*+****-******** * *]"
1 94 GLY 103.448 2.866 14 20 [*************+****-*]
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 13 LEU H 1 94 GLY O . . 2.000 4.680 4.452 4.866 2.866 14 20 [*************+****-*] 1
2 1 13 LEU N 1 94 GLY O . . 3.000 5.492 5.250 5.660 2.660 5 20 [****+*************-*] 1
3 1 15 GLY H 1 92 TYR O . . 2.000 2.627 2.414 3.120 1.120 2 17 "[*+****-******** * *]" 1
4 1 15 GLY N 1 92 TYR O . . 3.000 3.178 2.818 3.592 0.592 2 1 "[ + . 1 . 2]" 1
5 1 21 VAL H 1 86 ILE O . . 2.000 2.269 1.788 2.467 0.467 7 0 "[ . 1 . 2]" 1
6 1 21 VAL N 1 86 ILE O . . 3.000 3.229 2.722 3.441 0.441 7 0 "[ . 1 . 2]" 1
7 1 23 TYR H 1 84 VAL O . . 2.000 2.106 1.776 2.426 0.426 11 0 "[ . 1 . 2]" 1
8 1 23 TYR N 1 84 VAL O . . 3.000 3.017 2.752 3.271 0.271 1 0 "[ . 1 . 2]" 1
9 1 25 PHE H 1 82 TYR O . . 2.000 2.073 1.912 2.202 0.202 4 0 "[ . 1 . 2]" 1
10 1 25 PHE N 1 82 TYR O . . 3.000 3.025 2.879 3.145 0.145 4 0 "[ . 1 . 2]" 1
11 1 27 VAL H 1 80 THR O . . 2.000 4.073 3.676 4.251 2.251 11 20 [**********+********-] 1
12 1 27 VAL N 1 80 THR O . . 3.000 5.011 4.619 5.188 2.188 11 20 [**********+********-] 1
13 1 31 ALA H 1 76 ALA O . . 2.000 2.921 2.731 3.117 1.117 13 20 [***********-+*******] 1
14 1 31 ALA N 1 76 ALA O . . 3.000 3.747 3.554 3.934 0.934 13 20 [**********-*+*******] 1
15 1 33 ALA H 1 74 VAL O . . 2.000 4.015 3.570 4.182 2.182 8 20 [*******+**-*********] 1
16 1 33 ALA N 1 74 VAL O . . 3.000 4.936 4.441 5.107 2.107 8 20 [*******+**-*********] 1
17 1 35 VAL H 1 72 CYS O . . 2.000 3.891 3.674 4.017 2.017 4 20 [***+**************-*] 1
18 1 35 VAL N 1 72 CYS O . . 3.000 4.747 4.546 4.888 1.888 4 20 [***+**************-*] 1
19 1 37 ILE H 1 70 GLU O . . 2.000 4.697 4.351 5.073 3.073 15 20 [**************+**-**] 1
20 1 37 ILE N 1 70 GLU O . . 3.000 5.611 5.279 5.974 2.974 15 20 [**************+**-**] 1
21 1 45 ASP O 1 87 LYS H . . 2.000 2.809 2.424 3.195 1.195 14 18 "[** ******1***+**-***]" 1
22 1 45 ASP O 1 87 LYS N . . 3.000 3.670 3.345 3.962 0.962 14 17 "[-* ******1***+** ***]" 1
23 1 47 TYR O 1 85 MET H . . 2.000 2.609 2.190 2.974 0.974 8 15 "[* *** +**** ****- *]" 1
24 1 47 TYR O 1 85 MET N . . 3.000 3.527 3.060 3.922 0.922 8 14 "[* *** +**** -*** *]" 1
25 1 48 LEU H 1 61 CYS O . . 2.000 3.002 2.437 3.212 1.212 15 19 "[**************+* *-*]" 1
26 1 48 LEU N 1 61 CYS O . . 3.000 3.609 3.300 3.823 0.823 10 16 "[*****-* *+* * ** ***]" 1
27 1 49 LYS O 1 83 HIS H . . 2.000 2.654 2.299 3.193 1.193 17 12 "[* * .*** ** -*+**2]" 1
28 1 49 LYS O 1 83 HIS N . . 3.000 3.554 3.251 3.908 0.908 17 12 "[* * .-** ** **+**2]" 1
29 1 50 ALA N 1 59 TRP O . . 3.000 7.531 7.377 7.800 4.800 17 20 [******-*********+***] 1
30 1 51 GLY O 1 81 THR H . . 2.000 5.460 4.710 6.214 4.214 5 20 [****+*************-*] 1
31 1 51 GLY O 1 81 THR N . . 3.000 5.783 5.039 6.463 3.463 5 20 [****+*************-*] 1
stop_
save_
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