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 |
|
|
473778 |
2ju7   |
15433 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ju7
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 68
_Distance_constraint_stats_list.Viol_count 24
_Distance_constraint_stats_list.Viol_total 508.433
_Distance_constraint_stats_list.Viol_max 4.353
_Distance_constraint_stats_list.Viol_rms 0.4606
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0748
_Distance_constraint_stats_list.Viol_average_violations_only 2.1185
_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 5 GLY 0.000 0.000 . 0 "[ . 1]"
1 6 LYS 0.000 0.000 . 0 "[ . 1]"
1 7 TYR 0.000 0.000 . 0 "[ . 1]"
1 8 GLN 0.000 0.000 . 0 "[ . 1]"
1 9 VAL 0.000 0.000 . 0 "[ . 1]"
1 10 GLN 0.000 0.000 . 0 "[ . 1]"
1 37 GLY 0.000 0.000 . 0 "[ . 1]"
1 38 VAL 0.000 0.000 . 0 "[ . 1]"
1 39 SER 0.000 0.000 . 0 "[ . 1]"
1 40 GLU 0.000 0.000 . 0 "[ . 1]"
1 41 ILE 0.000 0.000 . 0 "[ . 1]"
1 42 VAL 0.000 0.000 . 0 "[ . 1]"
1 44 GLU 0.011 0.011 2 0 "[ . 1]"
1 47 LYS 0.011 0.011 2 0 "[ . 1]"
1 49 LYS 0.000 0.000 . 0 "[ . 1]"
1 50 LEU 0.000 0.000 . 0 "[ . 1]"
1 51 THR 0.000 0.000 . 0 "[ . 1]"
1 53 THR 0.000 0.000 . 0 "[ . 1]"
1 54 TYR 0.000 0.000 . 0 "[ . 1]"
1 57 LYS 0.000 0.000 . 0 "[ . 1]"
1 61 ASN 0.000 0.000 . 0 "[ . 1]"
1 69 CYS 0.000 0.000 . 0 "[ . 1]"
1 73 THR 0.000 0.000 . 0 "[ . 1]"
1 77 GLU 0.000 0.000 . 0 "[ . 1]"
1 81 ALA 0.000 0.000 . 0 "[ . 1]"
1 82 VAL 0.000 0.000 . 0 "[ . 1]"
1 84 LYS 0.000 0.000 . 0 "[ . 1]"
1 89 ASN 50.781 4.353 2 10 [*+*****-**]
1 91 MET 0.000 0.000 . 0 "[ . 1]"
1 92 VAL 0.000 0.000 . 0 "[ . 1]"
1 94 THR 0.000 0.000 . 0 "[ . 1]"
1 99 LYS 0.004 0.004 9 0 "[ . 1]"
1 101 VAL 0.000 0.000 . 0 "[ . 1]"
1 102 THR 0.000 0.000 . 0 "[ . 1]"
1 103 GLU 0.012 0.012 8 0 "[ . 1]"
1 104 PHE 50.781 4.353 2 10 [*+*****-**]
1 109 ILE 0.000 0.000 . 0 "[ . 1]"
1 110 THR 0.012 0.012 8 0 "[ . 1]"
1 111 ASN 0.035 0.035 3 0 "[ . 1]"
1 112 THR 0.000 0.000 . 0 "[ . 1]"
1 114 THR 0.004 0.004 9 0 "[ . 1]"
1 115 LEU 0.000 0.000 . 0 "[ . 1]"
1 118 ILE 0.000 0.000 . 0 "[ . 1]"
1 122 ARG 0.035 0.035 3 0 "[ . 1]"
1 123 VAL 0.000 0.000 . 0 "[ . 1]"
1 124 SER 0.000 0.000 . 0 "[ . 1]"
1 125 LYS 0.000 0.000 . 0 "[ . 1]"
1 127 ILE 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 5 GLY H 1 41 ILE O 1.800 . 2.500 1.787 1.596 2.369 . 0 0 "[ . 1]" 1
2 1 5 GLY N 1 41 ILE O 2.700 2.300 3.400 2.675 2.539 2.755 . 0 0 "[ . 1]" 1
3 1 6 LYS O 1 127 ILE H 1.800 . 2.500 2.210 2.038 2.446 . 0 0 "[ . 1]" 1
4 1 6 LYS O 1 127 ILE N 2.700 2.300 3.400 3.118 3.002 3.363 . 0 0 "[ . 1]" 1
5 1 7 TYR H 1 39 SER O 1.800 . 2.500 1.624 1.535 1.753 . 0 0 "[ . 1]" 1
6 1 7 TYR N 1 39 SER O 2.700 2.300 3.400 2.550 2.479 2.624 . 0 0 "[ . 1]" 1
7 1 7 TYR O 1 39 SER H 1.800 . 2.500 1.854 1.643 2.090 . 0 0 "[ . 1]" 1
8 1 7 TYR O 1 39 SER N 2.700 2.300 3.400 2.681 2.563 2.833 . 0 0 "[ . 1]" 1
9 1 8 GLN H 1 125 LYS O 1.800 . 2.500 1.722 1.593 1.813 . 0 0 "[ . 1]" 1
10 1 8 GLN N 1 125 LYS O 2.700 2.300 3.400 2.651 2.560 2.721 . 0 0 "[ . 1]" 1
11 1 8 GLN O 1 125 LYS H 1.800 . 2.500 2.031 1.891 2.203 . 0 0 "[ . 1]" 1
12 1 8 GLN O 1 125 LYS N 2.700 2.300 3.400 2.987 2.843 3.181 . 0 0 "[ . 1]" 1
13 1 9 VAL H 1 37 GLY O 1.800 . 2.500 1.939 1.776 2.087 . 0 0 "[ . 1]" 1
14 1 9 VAL N 1 37 GLY O 2.700 2.300 3.400 2.764 2.638 2.922 . 0 0 "[ . 1]" 1
15 1 10 GLN H 1 123 VAL O 1.800 . 2.500 1.943 1.732 2.202 . 0 0 "[ . 1]" 1
16 1 10 GLN N 1 123 VAL O 2.700 2.300 3.400 2.821 2.694 2.998 . 0 0 "[ . 1]" 1
17 1 38 VAL O 1 53 THR H 1.800 . 2.500 1.786 1.661 1.932 . 0 0 "[ . 1]" 1
18 1 38 VAL O 1 53 THR N 2.700 2.300 3.400 2.720 2.624 2.818 . 0 0 "[ . 1]" 1
19 1 40 GLU H 1 51 THR O 1.800 . 2.500 1.653 1.593 1.770 . 0 0 "[ . 1]" 1
20 1 40 GLU N 1 51 THR O 2.700 2.300 3.400 2.563 2.510 2.663 . 0 0 "[ . 1]" 1
21 1 40 GLU O 1 51 THR H 1.800 . 2.500 1.611 1.513 1.654 . 0 0 "[ . 1]" 1
22 1 40 GLU O 1 51 THR N 2.700 2.300 3.400 2.508 2.470 2.545 . 0 0 "[ . 1]" 1
23 1 42 VAL H 1 49 LYS O 1.800 . 2.500 1.820 1.715 1.909 . 0 0 "[ . 1]" 1
24 1 42 VAL N 1 49 LYS O 2.700 2.300 3.400 2.730 2.637 2.811 . 0 0 "[ . 1]" 1
25 1 42 VAL O 1 49 LYS H 1.800 . 2.500 2.115 1.877 2.291 . 0 0 "[ . 1]" 1
26 1 42 VAL O 1 49 LYS N 2.700 2.300 3.400 3.053 2.833 3.243 . 0 0 "[ . 1]" 1
27 1 44 GLU H 1 47 LYS O 1.800 . 2.500 2.131 1.813 2.511 0.011 2 0 "[ . 1]" 1
28 1 44 GLU N 1 47 LYS O 2.700 2.300 3.400 2.956 2.746 3.228 . 0 0 "[ . 1]" 1
29 1 50 LEU H 1 61 ASN O 1.800 . 2.500 1.903 1.625 2.228 . 0 0 "[ . 1]" 1
30 1 50 LEU N 1 61 ASN O 2.700 2.300 3.400 2.767 2.591 2.969 . 0 0 "[ . 1]" 1
31 1 50 LEU O 1 61 ASN H 1.800 . 2.500 1.636 1.602 1.675 . 0 0 "[ . 1]" 1
32 1 50 LEU O 1 61 ASN N 2.700 2.300 3.400 2.606 2.572 2.647 . 0 0 "[ . 1]" 1
33 1 54 TYR H 1 57 LYS O 1.800 . 2.500 1.692 1.629 1.843 . 0 0 "[ . 1]" 1
34 1 54 TYR N 1 57 LYS O 2.700 2.300 3.400 2.638 2.588 2.702 . 0 0 "[ . 1]" 1
35 1 69 CYS H 1 81 ALA O 1.800 . 2.500 2.040 1.895 2.128 . 0 0 "[ . 1]" 1
36 1 69 CYS N 1 81 ALA O 2.700 2.300 3.400 3.004 2.867 3.094 . 0 0 "[ . 1]" 1
37 1 69 CYS O 1 81 ALA H 1.800 . 2.500 1.908 1.730 2.048 . 0 0 "[ . 1]" 1
38 1 69 CYS O 1 81 ALA N 2.700 2.300 3.400 2.867 2.700 2.999 . 0 0 "[ . 1]" 1
39 1 73 THR H 1 77 GLU O 1.800 . 2.500 2.076 1.816 2.312 . 0 0 "[ . 1]" 1
40 1 73 THR N 1 77 GLU O 2.700 2.300 3.400 2.936 2.725 3.130 . 0 0 "[ . 1]" 1
41 1 82 VAL O 1 94 THR H 1.800 . 2.500 2.270 1.939 2.480 . 0 0 "[ . 1]" 1
42 1 82 VAL O 1 94 THR N 2.700 2.300 3.400 3.176 2.851 3.368 . 0 0 "[ . 1]" 1
43 1 84 LYS H 1 92 VAL O 1.800 . 2.500 1.735 1.633 1.835 . 0 0 "[ . 1]" 1
44 1 84 LYS N 1 92 VAL O 2.700 2.300 3.400 2.709 2.610 2.818 . 0 0 "[ . 1]" 1
45 1 89 ASN H 1 104 PHE O 1.800 . 2.500 5.909 5.320 6.853 4.353 2 10 [*+*****-**] 1
46 1 89 ASN N 1 104 PHE O 2.700 2.300 3.400 5.069 4.443 5.911 2.511 2 10 [*+*****-**] 1
47 1 89 ASN O 1 104 PHE H 1.800 . 2.500 1.950 1.675 2.292 . 0 0 "[ . 1]" 1
48 1 89 ASN O 1 104 PHE N 2.700 2.300 3.400 2.889 2.654 3.198 . 0 0 "[ . 1]" 1
49 1 91 MET H 1 102 THR O 1.800 . 2.500 1.730 1.585 1.963 . 0 0 "[ . 1]" 1
50 1 91 MET N 1 102 THR O 2.700 2.300 3.400 2.651 2.533 2.836 . 0 0 "[ . 1]" 1
51 1 91 MET O 1 102 THR H 1.800 . 2.500 1.817 1.703 1.970 . 0 0 "[ . 1]" 1
52 1 91 MET O 1 102 THR N 2.700 2.300 3.400 2.699 2.563 2.834 . 0 0 "[ . 1]" 1
53 1 99 LYS O 1 114 THR H 1.800 . 2.500 2.146 1.860 2.504 0.004 9 0 "[ . 1]" 1
54 1 99 LYS O 1 114 THR N 2.700 2.300 3.400 2.925 2.689 3.153 . 0 0 "[ . 1]" 1
55 1 101 VAL H 1 112 THR O 1.800 . 2.500 1.741 1.622 1.883 . 0 0 "[ . 1]" 1
56 1 101 VAL N 1 112 THR O 2.700 2.300 3.400 2.698 2.583 2.780 . 0 0 "[ . 1]" 1
57 1 101 VAL O 1 112 THR H 1.800 . 2.500 1.713 1.634 1.787 . 0 0 "[ . 1]" 1
58 1 101 VAL O 1 112 THR N 2.700 2.300 3.400 2.684 2.621 2.762 . 0 0 "[ . 1]" 1
59 1 103 GLU H 1 110 THR O 1.800 . 2.500 1.982 1.772 2.290 . 0 0 "[ . 1]" 1
60 1 103 GLU N 1 110 THR O 2.700 2.300 3.400 2.935 2.713 3.221 . 0 0 "[ . 1]" 1
61 1 103 GLU O 1 110 THR H 1.800 . 2.500 2.008 1.686 2.512 0.012 8 0 "[ . 1]" 1
62 1 103 GLU O 1 110 THR N 2.700 2.300 3.400 2.946 2.662 3.360 . 0 0 "[ . 1]" 1
63 1 109 ILE H 1 124 SER O 1.800 . 2.500 1.717 1.601 1.867 . 0 0 "[ . 1]" 1
64 1 109 ILE N 1 124 SER O 2.700 2.300 3.400 2.664 2.560 2.803 . 0 0 "[ . 1]" 1
65 1 111 ASN H 1 122 ARG O 1.800 . 2.500 2.223 1.807 2.483 . 0 0 "[ . 1]" 1
66 1 111 ASN N 1 122 ARG O 2.700 2.300 3.400 3.164 2.767 3.435 0.035 3 0 "[ . 1]" 1
67 1 115 LEU H 1 118 ILE O 1.800 . 2.500 2.067 1.870 2.392 . 0 0 "[ . 1]" 1
68 1 115 LEU N 1 118 ILE O 2.700 2.300 3.400 2.916 2.805 3.105 . 0 0 "[ . 1]" 1
stop_
save_
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