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 |
|
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537606 |
2lab   |
17519 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lab
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 45
_Distance_constraint_stats_list.Viol_count 245
_Distance_constraint_stats_list.Viol_total 232.952
_Distance_constraint_stats_list.Viol_max 0.172
_Distance_constraint_stats_list.Viol_rms 0.0288
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0129
_Distance_constraint_stats_list.Viol_average_violations_only 0.0475
_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 7 VAL 2.747 0.172 2 0 "[ . 1 . 2]"
1 8 THR 0.447 0.079 7 0 "[ . 1 . 2]"
1 9 VAL 2.218 0.156 12 0 "[ . 1 . 2]"
1 10 TYR 0.140 0.050 8 0 "[ . 1 . 2]"
1 11 TYR 0.584 0.098 13 0 "[ . 1 . 2]"
1 19 TYR 0.254 0.029 17 0 "[ . 1 . 2]"
1 20 ILE 1.757 0.095 4 0 "[ . 1 . 2]"
1 21 HIS 1.298 0.097 20 0 "[ . 1 . 2]"
1 23 ARG 0.555 0.142 1 0 "[ . 1 . 2]"
1 25 ALA 1.181 0.123 9 0 "[ . 1 . 2]"
1 35 VAL 1.757 0.095 4 0 "[ . 1 . 2]"
1 40 ALA 0.041 0.018 10 0 "[ . 1 . 2]"
1 45 TYR 0.041 0.018 10 0 "[ . 1 . 2]"
1 46 ALA 0.584 0.098 13 0 "[ . 1 . 2]"
1 48 ILE 2.218 0.156 12 0 "[ . 1 . 2]"
1 50 VAL 2.747 0.172 2 0 "[ . 1 . 2]"
1 57 GLN 1.181 0.123 9 0 "[ . 1 . 2]"
1 58 LEU 0.281 0.067 16 0 "[ . 1 . 2]"
1 59 GLU 0.555 0.142 1 0 "[ . 1 . 2]"
1 61 ALA 1.298 0.097 20 0 "[ . 1 . 2]"
1 62 PHE 0.018 0.012 12 0 "[ . 1 . 2]"
1 63 ASN 0.254 0.029 17 0 "[ . 1 . 2]"
1 70 ASP 0.018 0.012 12 0 "[ . 1 . 2]"
1 79 PHE 0.281 0.067 16 0 "[ . 1 . 2]"
1 84 SER 0.586 0.079 7 0 "[ . 1 . 2]"
1 85 THR 0.128 0.036 12 0 "[ . 1 . 2]"
1 86 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 98 ARG 0.128 0.036 12 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 7 VAL N 1 50 VAL O . . 3.000 2.610 2.538 2.774 . 0 0 "[ . 1 . 2]" 1
2 1 7 VAL O 1 50 VAL H . . 2.000 2.122 2.043 2.172 0.172 2 0 "[ . 1 . 2]" 1
3 1 7 VAL O 1 50 VAL N . . 3.000 2.998 2.906 3.051 0.051 10 0 "[ . 1 . 2]" 1
4 1 8 THR O 1 84 SER H . . 2.000 2.008 1.911 2.079 0.079 7 0 "[ . 1 . 2]" 1
5 1 8 THR O 1 84 SER N . . 3.000 2.828 2.646 2.983 . 0 0 "[ . 1 . 2]" 1
6 1 9 VAL H 1 48 ILE O . . 2.000 2.040 1.978 2.115 0.115 12 0 "[ . 1 . 2]" 1
7 1 9 VAL N 1 48 ILE O . . 3.000 2.992 2.920 3.072 0.072 12 0 "[ . 1 . 2]" 1
8 1 9 VAL O 1 48 ILE H . . 2.000 2.057 1.998 2.156 0.156 12 0 "[ . 1 . 2]" 1
9 1 9 VAL O 1 48 ILE N . . 3.000 2.949 2.789 3.079 0.079 12 0 "[ . 1 . 2]" 1
10 1 10 TYR H 1 84 SER O . . 2.000 1.903 1.754 2.050 0.050 8 0 "[ . 1 . 2]" 1
11 1 10 TYR N 1 84 SER O . . 3.000 2.784 2.682 2.915 . 0 0 "[ . 1 . 2]" 1
12 1 10 TYR O 1 86 TYR H . . 2.000 1.798 1.703 1.974 . 0 0 "[ . 1 . 2]" 1
13 1 10 TYR O 1 86 TYR N . . 3.000 2.643 2.605 2.692 . 0 0 "[ . 1 . 2]" 1
14 1 11 TYR H 1 46 ALA O . . 2.000 2.002 1.780 2.098 0.098 13 0 "[ . 1 . 2]" 1
15 1 11 TYR N 1 46 ALA O . . 3.000 2.865 2.677 2.954 . 0 0 "[ . 1 . 2]" 1
16 1 11 TYR O 1 46 ALA H . . 2.000 1.847 1.738 2.016 0.016 3 0 "[ . 1 . 2]" 1
17 1 11 TYR O 1 46 ALA N . . 3.000 2.771 2.634 2.947 . 0 0 "[ . 1 . 2]" 1
18 1 19 TYR O 1 63 ASN H . . 2.000 1.961 1.806 2.029 0.029 17 0 "[ . 1 . 2]" 1
19 1 19 TYR O 1 63 ASN N . . 3.000 2.926 2.693 3.026 0.026 17 0 "[ . 1 . 2]" 1
20 1 20 ILE H 1 35 VAL O . . 2.000 2.039 1.918 2.069 0.069 2 0 "[ . 1 . 2]" 1
21 1 20 ILE N 1 35 VAL O . . 3.000 3.025 2.895 3.067 0.067 2 0 "[ . 1 . 2]" 1
22 1 20 ILE O 1 35 VAL H . . 2.000 1.980 1.745 2.095 0.095 4 0 "[ . 1 . 2]" 1
23 1 20 ILE O 1 35 VAL N . . 3.000 2.859 2.665 2.980 . 0 0 "[ . 1 . 2]" 1
24 1 21 HIS H 1 61 ALA O . . 2.000 2.057 1.935 2.097 0.097 20 0 "[ . 1 . 2]" 1
25 1 21 HIS N 1 61 ALA O . . 3.000 2.955 2.846 3.039 0.039 13 0 "[ . 1 . 2]" 1
26 1 21 HIS O 1 61 ALA H . . 2.000 1.787 1.706 1.994 . 0 0 "[ . 1 . 2]" 1
27 1 21 HIS O 1 61 ALA N . . 3.000 2.612 2.574 2.658 . 0 0 "[ . 1 . 2]" 1
28 1 23 ARG H 1 59 GLU O . . 2.000 1.771 1.668 1.875 . 0 0 "[ . 1 . 2]" 1
29 1 23 ARG N 1 59 GLU O . . 3.000 2.626 2.542 2.741 . 0 0 "[ . 1 . 2]" 1
30 1 23 ARG O 1 59 GLU H . . 2.000 1.951 1.740 2.142 0.142 1 0 "[ . 1 . 2]" 1
31 1 23 ARG O 1 59 GLU N . . 3.000 2.827 2.662 3.016 0.016 1 0 "[ . 1 . 2]" 1
32 1 25 ALA H 1 57 GLN O . . 2.000 2.043 1.889 2.123 0.123 9 0 "[ . 1 . 2]" 1
33 1 25 ALA N 1 57 GLN O . . 3.000 2.729 2.504 2.862 . 0 0 "[ . 1 . 2]" 1
34 1 40 ALA H 1 45 TYR O . . 2.000 1.879 1.712 2.018 0.018 10 0 "[ . 1 . 2]" 1
35 1 40 ALA N 1 45 TYR O . . 3.000 2.832 2.680 2.978 . 0 0 "[ . 1 . 2]" 1
36 1 58 LEU H 1 79 PHE O . . 2.000 1.796 1.741 2.026 0.026 14 0 "[ . 1 . 2]" 1
37 1 58 LEU N 1 79 PHE O . . 3.000 2.672 2.612 2.845 . 0 0 "[ . 1 . 2]" 1
38 1 58 LEU O 1 79 PHE H . . 2.000 1.908 1.749 2.067 0.067 16 0 "[ . 1 . 2]" 1
39 1 58 LEU O 1 79 PHE N . . 3.000 2.854 2.676 3.044 0.044 2 0 "[ . 1 . 2]" 1
40 1 62 PHE O 1 70 ASP H . . 2.000 1.871 1.767 2.012 0.012 12 0 "[ . 1 . 2]" 1
41 1 62 PHE O 1 70 ASP N . . 3.000 2.789 2.671 2.963 . 0 0 "[ . 1 . 2]" 1
42 1 85 THR H 1 98 ARG O . . 2.000 1.975 1.860 2.036 0.036 12 0 "[ . 1 . 2]" 1
43 1 85 THR N 1 98 ARG O . . 3.000 2.640 2.570 2.673 . 0 0 "[ . 1 . 2]" 1
44 1 85 THR O 1 98 ARG H . . 2.000 1.766 1.737 1.824 . 0 0 "[ . 1 . 2]" 1
45 1 85 THR O 1 98 ARG N . . 3.000 2.667 2.611 2.725 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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