NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394437 |
1r8t   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1r8t
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 109
_Distance_constraint_stats_list.Viol_count 290
_Distance_constraint_stats_list.Viol_total 267.151
_Distance_constraint_stats_list.Viol_max 0.102
_Distance_constraint_stats_list.Viol_rms 0.0122
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0027
_Distance_constraint_stats_list.Viol_average_violations_only 0.0307
_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 1 ARG 0.004 0.003 18 0 "[ . 1 . 2 . 3]"
1 2 CYS 0.036 0.022 9 0 "[ . 1 . 2 . 3]"
1 3 CYS 0.506 0.035 27 0 "[ . 1 . 2 . 3]"
1 4 HIS 4.760 0.102 17 0 "[ . 1 . 2 . 3]"
1 5 PRO 0.954 0.051 22 0 "[ . 1 . 2 . 3]"
1 6 GLN 0.052 0.047 5 0 "[ . 1 . 2 . 3]"
1 7 CYS 1.191 0.095 4 0 "[ . 1 . 2 . 3]"
1 8 GLY 2.108 0.094 18 0 "[ . 1 . 2 . 3]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 10 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 11 TYR 0.577 0.035 27 0 "[ . 1 . 2 . 3]"
1 12 SER 0.081 0.008 16 0 "[ . 1 . 2 . 3]"
1 13 CYS 0.327 0.056 8 0 "[ . 1 . 2 . 3]"
1 14 ARG 0.265 0.056 8 0 "[ . 1 . 2 . 3]"
1 15 LYS 0.002 0.002 13 0 "[ . 1 . 2 . 3]"
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 1 ARG HA 1 2 CYS H 2.400 . 2.700 2.367 2.147 2.703 0.003 18 0 "[ . 1 . 2 . 3]" 1
2 1 2 CYS H 1 2 CYS HA 3.000 . 3.500 2.910 2.873 2.947 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 2 CYS H 1 2 CYS HB2 4.000 . 5.000 3.431 2.290 3.986 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 2 CYS H 1 2 CYS HB3 4.000 . 5.000 3.234 2.825 3.531 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 2 CYS H 1 12 SER H 4.000 . 5.000 3.121 2.507 3.782 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 2 CYS H 1 12 SER HB3 4.000 . 5.000 3.170 1.993 4.876 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 2 CYS HA 1 2 CYS HB3 3.000 . 3.500 2.678 2.361 3.007 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 2 CYS HA 1 3 CYS H 2.400 . 2.700 2.326 2.139 2.685 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 2 CYS HA 1 4 HIS HD2 4.000 . 5.000 4.556 3.990 5.022 0.022 9 0 "[ . 1 . 2 . 3]" 1
10 1 2 CYS HA 1 11 TYR HB2 4.000 . 6.500 5.500 5.269 5.789 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 2 CYS HB2 1 11 TYR HA 4.000 . 6.000 4.337 4.088 4.689 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 2 CYS HB2 1 12 SER H 4.000 . 5.000 4.534 3.878 5.002 0.002 18 0 "[ . 1 . 2 . 3]" 1
13 1 3 CYS H 1 3 CYS HB2 3.000 . 3.500 2.784 2.599 3.030 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 3 CYS H 1 3 CYS HB3 2.400 . 2.700 2.704 2.665 2.733 0.033 26 0 "[ . 1 . 2 . 3]" 1
15 1 3 CYS H 1 4 HIS H 3.000 . 3.500 2.622 2.012 2.797 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 3 CYS H 1 4 HIS HD2 4.000 . 5.500 4.846 4.229 5.459 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 3 CYS HA 1 4 HIS H 4.000 . 5.000 2.973 2.923 3.450 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 3 CYS HA 1 11 TYR QE 4.000 . 7.000 5.756 5.327 6.266 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 3 CYS HB2 1 11 TYR HB2 4.000 . 5.000 4.211 3.709 4.468 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 3 CYS HB2 1 11 TYR HB3 4.000 . 5.500 5.480 4.968 5.535 0.035 27 0 "[ . 1 . 2 . 3]" 1
21 1 3 CYS HB3 1 13 CYS HA 4.000 . 5.000 4.108 3.775 4.994 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 4 HIS H 1 4 HIS HB2 3.000 . 3.500 3.318 3.135 3.560 0.060 22 0 "[ . 1 . 2 . 3]" 1
23 1 4 HIS H 1 4 HIS HB3 3.000 . 3.500 3.508 3.072 3.573 0.073 13 0 "[ . 1 . 2 . 3]" 1
24 1 4 HIS H 1 7 CYS HB2 3.000 . 4.500 3.422 3.056 4.475 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 4 HIS H 1 7 CYS HB3 4.000 . 6.000 4.824 4.241 6.012 0.012 9 0 "[ . 1 . 2 . 3]" 1
26 1 4 HIS HA 1 4 HIS HB2 3.000 . 3.500 2.814 2.663 2.900 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 4 HIS HA 1 4 HIS HD2 4.000 . 5.000 4.825 4.506 5.050 0.050 25 0 "[ . 1 . 2 . 3]" 1
28 1 4 HIS HA 1 5 PRO HD2 2.400 . 2.700 2.705 2.667 2.751 0.051 22 0 "[ . 1 . 2 . 3]" 1
29 1 4 HIS HA 1 5 PRO HD3 2.400 . 2.700 2.487 2.128 2.640 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 4 HIS HB2 1 4 HIS HD2 3.000 . 3.500 3.133 2.689 3.602 0.102 17 0 "[ . 1 . 2 . 3]" 1
31 1 4 HIS HB2 1 5 PRO HD2 4.000 . 5.000 2.148 1.870 2.335 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 4 HIS HB2 1 5 PRO HD3 3.000 . 3.700 3.544 3.259 3.725 0.025 7 0 "[ . 1 . 2 . 3]" 1
33 1 4 HIS HB3 1 4 HIS HD2 3.000 . 3.500 3.105 2.663 3.536 0.036 25 0 "[ . 1 . 2 . 3]" 1
34 1 4 HIS HB3 1 5 PRO HD2 4.000 . 5.000 2.285 1.980 2.927 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 4 HIS HB3 1 5 PRO HD3 3.000 . 3.500 3.339 3.140 3.545 0.045 9 0 "[ . 1 . 2 . 3]" 1
36 1 5 PRO HA 1 5 PRO HB3 2.400 . 2.700 2.383 2.372 2.388 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 5 PRO QB 1 6 GLN HA 4.000 . 6.000 4.120 3.821 4.408 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 5 PRO HB2 1 5 PRO HD2 4.000 . 5.000 3.885 2.984 4.067 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 5 PRO HB2 1 5 PRO HD3 4.000 . 5.000 3.881 3.838 3.897 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 5 PRO HB3 1 5 PRO HG2 3.000 . 3.500 2.941 2.645 3.001 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 5 PRO HD2 1 5 PRO HG2 3.000 . 3.500 2.314 2.295 2.323 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 5 PRO HD3 1 5 PRO HG2 3.000 . 3.500 2.953 2.731 3.002 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 6 GLN H 1 7 CYS H 3.000 . 4.500 2.446 1.833 2.777 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 6 GLN H 1 8 GLY H 4.000 . 6.000 3.802 3.052 3.957 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 6 GLN HA 1 6 GLN HB2 3.000 . 3.500 2.836 2.463 3.026 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 6 GLN HA 1 7 CYS H 3.000 . 3.500 3.480 3.459 3.547 0.047 5 0 "[ . 1 . 2 . 3]" 1
47 1 6 GLN HA 1 8 GLY H 4.000 . 6.000 4.306 3.986 4.601 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 6 GLN HB2 1 6 GLN QG 2.400 . 4.200 2.321 2.131 2.506 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 6 GLN HB3 1 6 GLN QG 2.400 . 4.200 2.307 2.131 2.503 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 6 GLN QG 1 7 CYS H 4.000 . 6.000 4.172 2.169 4.662 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 7 CYS H 1 7 CYS HA 3.000 . 3.500 2.908 2.860 2.933 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 7 CYS H 1 7 CYS HB2 2.400 . 2.700 2.361 2.180 2.685 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 7 CYS H 1 7 CYS HB3 3.000 . 3.500 3.483 3.232 3.595 0.095 4 0 "[ . 1 . 2 . 3]" 1
54 1 7 CYS H 1 8 GLY H 3.000 . 3.500 2.243 2.117 2.447 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 7 CYS H 1 11 TYR QD 4.000 . 7.000 5.536 5.105 6.645 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 7 CYS HA 1 7 CYS HB3 3.000 . 3.500 2.623 2.362 2.857 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 7 CYS HA 1 8 GLY H 4.000 . 5.000 3.462 3.332 3.495 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 7 CYS HA 1 10 ALA MB 4.000 . 6.500 3.869 3.674 4.233 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 7 CYS HB2 1 8 GLY H 4.000 . 6.000 3.158 2.831 3.580 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 7 CYS HB2 1 10 ALA H 4.000 . 6.000 5.347 4.835 5.991 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 7 CYS HB2 1 11 TYR QD 2.400 . 4.700 4.599 4.165 4.721 0.021 22 0 "[ . 1 . 2 . 3]" 1
62 1 7 CYS HB2 1 11 TYR QE 4.000 . 7.000 6.692 6.210 6.877 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 7 CYS HB3 1 10 ALA H 4.000 . 6.000 4.220 3.861 4.660 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 7 CYS HB3 1 11 TYR H 4.000 . 5.500 3.649 3.051 4.222 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 7 CYS HB3 1 11 TYR QD 4.000 . 7.000 4.640 3.867 5.296 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 8 GLY H 1 8 GLY HA2 3.000 . 3.500 2.288 2.285 2.292 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 8 GLY H 1 8 GLY HA3 2.400 . 2.700 2.770 2.751 2.794 0.094 18 0 "[ . 1 . 2 . 3]" 1
68 1 8 GLY H 1 11 TYR HB2 4.000 . 6.000 5.653 5.455 6.001 0.001 18 0 "[ . 1 . 2 . 3]" 1
69 1 8 GLY HA2 1 9 ALA H 3.000 . 3.500 3.004 2.936 3.063 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 8 GLY HA3 1 9 ALA H 3.000 . 3.500 2.213 2.185 2.251 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 9 ALA H 1 9 ALA HA 3.000 . 3.500 2.763 2.727 2.832 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 9 ALA H 1 9 ALA MB 2.400 . 4.200 2.158 2.069 2.235 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 9 ALA H 1 10 ALA H 4.000 . 5.000 2.780 2.637 2.858 . 0 0 "[ . 1 . 2 . 3]" 1
74 1 9 ALA HA 1 10 ALA H 3.000 . 3.500 3.455 3.387 3.484 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 10 ALA H 1 10 ALA HA 3.000 . 3.500 2.916 2.896 2.920 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 10 ALA H 1 10 ALA MB 2.400 . 4.200 2.248 2.160 2.320 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 10 ALA H 1 11 TYR H 2.400 . 3.200 2.991 2.638 3.135 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 10 ALA HA 1 10 ALA MB 2.400 . 4.200 2.108 2.097 2.127 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 10 ALA HA 1 11 TYR H 3.000 . 3.500 2.892 2.787 3.199 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 10 ALA MB 1 11 TYR H 3.000 . 5.000 3.649 3.428 3.695 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 11 TYR H 1 11 TYR HA 3.000 . 3.500 2.867 2.798 2.905 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 11 TYR H 1 11 TYR QB 3.000 . 4.000 2.802 2.547 2.887 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 11 TYR H 1 11 TYR QD 4.000 . 5.500 2.619 1.978 2.939 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 11 TYR H 1 12 SER H 4.000 . 5.000 4.527 4.494 4.567 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 11 TYR HA 1 11 TYR HB3 3.000 . 3.500 2.337 2.318 2.472 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 11 TYR HA 1 12 SER H 3.000 . 3.500 2.612 2.596 2.662 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 11 TYR QB 1 11 TYR QE 4.000 . 7.000 3.958 3.936 3.975 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 11 TYR QB 1 12 SER H 4.000 . 5.500 1.976 1.970 1.985 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 11 TYR HB2 1 11 TYR QD 3.000 . 4.500 2.710 2.344 2.768 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 11 TYR HB3 1 11 TYR QD 2.400 . 3.700 2.317 2.274 2.461 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 11 TYR QD 1 12 SER H 4.000 . 6.000 3.508 2.542 3.772 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 11 TYR QE 1 13 CYS HB2 4.000 . 7.000 4.966 2.914 5.896 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 11 TYR QE 1 13 CYS HB3 4.000 . 7.000 6.041 3.829 7.002 0.002 10 0 "[ . 1 . 2 . 3]" 1
94 1 12 SER H 1 12 SER HA 3.000 . 3.500 2.914 2.865 2.942 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 12 SER H 1 12 SER HB2 4.000 . 5.000 3.047 2.555 3.973 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 12 SER H 1 12 SER HB3 4.000 . 5.000 3.519 2.925 4.011 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 12 SER HA 1 12 SER HB2 3.000 . 3.500 2.804 2.341 3.028 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 12 SER HA 1 13 CYS H 2.400 . 2.700 2.654 2.370 2.708 0.008 16 0 "[ . 1 . 2 . 3]" 1
99 1 13 CYS H 1 13 CYS HB2 4.000 . 5.000 2.520 2.122 2.714 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 13 CYS H 1 13 CYS HB3 4.000 . 5.000 3.423 3.052 3.591 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 13 CYS H 1 14 ARG H 4.000 . 5.000 3.727 2.035 4.640 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 13 CYS HA 1 13 CYS HB2 3.000 . 3.500 2.937 2.739 3.024 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 13 CYS HA 1 14 ARG H 3.000 . 3.500 2.866 2.139 3.556 0.056 8 0 "[ . 1 . 2 . 3]" 1
104 1 14 ARG H 1 14 ARG HB3 3.000 . 3.500 3.189 2.548 3.504 0.004 25 0 "[ . 1 . 2 . 3]" 1
105 1 14 ARG H 1 14 ARG QD 4.000 . 6.000 4.318 1.946 5.017 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 14 ARG H 1 14 ARG HG2 4.000 . 5.000 3.983 2.062 5.001 0.001 8 0 "[ . 1 . 2 . 3]" 1
107 1 14 ARG H 1 15 LYS H 4.000 . 5.000 2.842 2.020 4.367 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 14 ARG H 1 15 LYS HG3 4.000 . 5.000 4.398 3.097 5.002 0.002 13 0 "[ . 1 . 2 . 3]" 1
109 1 14 ARG HB2 1 14 ARG HG2 3.000 . 3.500 2.786 2.422 3.010 . 0 0 "[ . 1 . 2 . 3]" 1
stop_
save_
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