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 |
|
|
622355 |
5ykk   |
36124 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5ykk
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 122
_Distance_constraint_stats_list.Viol_count 858
_Distance_constraint_stats_list.Viol_total 1259.542
_Distance_constraint_stats_list.Viol_max 0.233
_Distance_constraint_stats_list.Viol_rms 0.0456
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0258
_Distance_constraint_stats_list.Viol_average_violations_only 0.0734
_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 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 LYS 7.264 0.128 18 0 "[ . 1 . 2]"
1 5 LEU 1.822 0.098 2 0 "[ . 1 . 2]"
1 6 PHE 13.873 0.199 1 0 "[ . 1 . 2]"
1 7 ALA 9.500 0.176 18 0 "[ . 1 . 2]"
1 8 LYS 10.847 0.141 11 0 "[ . 1 . 2]"
1 9 ILE 14.945 0.199 1 0 "[ . 1 . 2]"
1 10 THR 8.782 0.149 2 0 "[ . 1 . 2]"
1 11 LYS 6.791 0.191 8 0 "[ . 1 . 2]"
1 12 LYS 8.411 0.233 17 0 "[ . 1 . 2]"
1 13 ASN 3.958 0.089 9 0 "[ . 1 . 2]"
1 14 MET 8.479 0.143 1 0 "[ . 1 . 2]"
1 15 ALA 5.937 0.143 1 0 "[ . 1 . 2]"
1 16 HIS 2.847 0.108 4 0 "[ . 1 . 2]"
1 17 ILE 8.429 0.108 4 0 "[ . 1 . 2]"
1 18 ARG 4.176 0.096 14 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 1 PHE QB 1 2 LEU H . . 3.500 2.694 2.017 3.320 . 0 0 "[ . 1 . 2]" 1
2 1 2 LEU H 1 2 LEU QB . . 3.500 2.609 2.061 3.358 . 0 0 "[ . 1 . 2]" 1
3 1 2 LEU H 1 2 LEU QD . . 3.800 2.785 2.221 3.666 . 0 0 "[ . 1 . 2]" 1
4 1 2 LEU HA 1 3 PRO QD . . 3.500 2.117 2.031 2.156 . 0 0 "[ . 1 . 2]" 1
5 1 4 LYS H 1 4 LYS QB . . 3.500 3.114 3.042 3.123 . 0 0 "[ . 1 . 2]" 1
6 1 4 LYS H 1 4 LYS QD . . 3.700 3.798 3.795 3.821 0.121 18 0 "[ . 1 . 2]" 1
7 1 4 LYS H 1 4 LYS QG . . 3.500 1.865 1.864 1.866 . 0 0 "[ . 1 . 2]" 1
8 1 4 LYS H 1 5 LEU H . . 3.500 2.731 2.654 2.927 . 0 0 "[ . 1 . 2]" 1
9 1 4 LYS HA 1 5 LEU H . . 2.900 2.844 2.796 2.879 . 0 0 "[ . 1 . 2]" 1
10 1 4 LYS HA 1 6 PHE H . . 4.200 3.350 3.282 3.398 . 0 0 "[ . 1 . 2]" 1
11 1 4 LYS HA 1 7 ALA H . . 3.500 2.626 2.604 2.663 . 0 0 "[ . 1 . 2]" 1
12 1 4 LYS HA 1 8 LYS H . . 3.800 3.886 3.879 3.919 0.119 2 0 "[ . 1 . 2]" 1
13 1 4 LYS QB 1 5 LEU H . . 3.900 3.976 3.971 3.998 0.098 2 0 "[ . 1 . 2]" 1
14 1 4 LYS QB 1 7 ALA H . . 3.500 3.159 3.033 3.205 . 0 0 "[ . 1 . 2]" 1
15 1 4 LYS HB2 1 7 ALA H . . 3.800 3.344 3.157 3.417 . 0 0 "[ . 1 . 2]" 1
16 1 4 LYS HB3 1 7 ALA H . . 3.800 3.890 3.878 3.928 0.128 18 0 "[ . 1 . 2]" 1
17 1 4 LYS QD 1 8 LYS H . . 4.200 3.998 3.944 4.202 0.002 2 0 "[ . 1 . 2]" 1
18 1 4 LYS QG 1 5 LEU H . . 4.000 3.918 3.853 4.006 0.006 18 0 "[ . 1 . 2]" 1
19 1 4 LYS QG 1 8 LYS H . . 4.500 4.464 3.995 4.523 0.023 11 0 "[ . 1 . 2]" 1
20 1 5 LEU H 1 5 LEU HB2 . . 3.500 2.424 2.061 3.572 0.072 14 0 "[ . 1 . 2]" 1
21 1 5 LEU H 1 5 LEU HB3 . . 3.500 3.200 2.264 3.572 0.072 12 0 "[ . 1 . 2]" 1
22 1 5 LEU H 1 5 LEU MD1 . . 4.200 3.616 2.197 4.083 . 0 0 "[ . 1 . 2]" 1
23 1 5 LEU H 1 5 LEU HG . . 4.000 3.375 2.188 3.989 . 0 0 "[ . 1 . 2]" 1
24 1 6 PHE H 1 6 PHE HB2 . . 3.500 2.706 2.700 2.740 . 0 0 "[ . 1 . 2]" 1
25 1 6 PHE H 1 7 ALA H . . 3.500 1.858 1.836 1.863 . 0 0 "[ . 1 . 2]" 1
26 1 6 PHE HA 1 7 ALA H . . 3.200 3.341 3.328 3.351 0.151 2 0 "[ . 1 . 2]" 1
27 1 6 PHE HA 1 9 ILE H . . 4.000 3.081 3.073 3.103 . 0 0 "[ . 1 . 2]" 1
28 1 6 PHE HA 1 10 THR H . . 4.000 3.987 3.975 4.006 0.006 2 0 "[ . 1 . 2]" 1
29 1 6 PHE HB2 1 7 ALA H . . 3.800 3.965 3.954 3.976 0.176 18 0 "[ . 1 . 2]" 1
30 1 6 PHE HB3 1 7 ALA H . . 3.500 3.441 3.403 3.478 . 0 0 "[ . 1 . 2]" 1
31 1 6 PHE HD1 1 9 ILE MD . . 4.200 3.526 3.405 3.660 . 0 0 "[ . 1 . 2]" 1
32 1 6 PHE HD1 1 9 ILE HG12 . . 4.500 4.253 4.215 4.305 . 0 0 "[ . 1 . 2]" 1
33 1 6 PHE HD1 1 9 ILE HG13 . . 4.500 3.877 3.853 3.919 . 0 0 "[ . 1 . 2]" 1
34 1 6 PHE HD1 1 9 ILE MG . . 5.200 5.384 5.379 5.399 0.199 1 0 "[ . 1 . 2]" 1
35 1 6 PHE HD1 1 10 THR MG . . 4.000 2.090 2.070 2.123 . 0 0 "[ . 1 . 2]" 1
36 1 6 PHE HD2 1 9 ILE MD . . 4.200 3.639 3.619 3.659 . 0 0 "[ . 1 . 2]" 1
37 1 6 PHE HD2 1 9 ILE HG12 . . 4.000 2.700 2.691 2.703 . 0 0 "[ . 1 . 2]" 1
38 1 6 PHE HD2 1 9 ILE HG13 . . 4.000 4.099 4.094 4.106 0.106 19 0 "[ . 1 . 2]" 1
39 1 6 PHE HD2 1 9 ILE MG . . 4.000 3.523 3.518 3.537 . 0 0 "[ . 1 . 2]" 1
40 1 6 PHE HD2 1 10 THR MG . . 4.500 4.605 4.587 4.617 0.117 19 0 "[ . 1 . 2]" 1
41 1 7 ALA H 1 7 ALA MB . . 3.500 2.098 2.079 2.116 . 0 0 "[ . 1 . 2]" 1
42 1 7 ALA H 1 8 LYS H . . 2.800 2.502 2.497 2.524 . 0 0 "[ . 1 . 2]" 1
43 1 7 ALA HA 1 8 LYS H . . 3.400 3.480 3.477 3.489 0.089 2 0 "[ . 1 . 2]" 1
44 1 7 ALA MB 1 8 LYS H . . 3.500 2.873 2.845 2.883 . 0 0 "[ . 1 . 2]" 1
45 1 8 LYS H 1 8 LYS HB2 . . 3.500 3.631 3.618 3.641 0.141 11 0 "[ . 1 . 2]" 1
46 1 8 LYS H 1 8 LYS HB3 . . 3.500 2.804 2.741 2.861 . 0 0 "[ . 1 . 2]" 1
47 1 8 LYS H 1 8 LYS QD . . 4.000 3.896 3.124 4.039 0.039 19 0 "[ . 1 . 2]" 1
48 1 8 LYS H 1 8 LYS HG2 . . 3.500 2.627 1.982 2.711 . 0 0 "[ . 1 . 2]" 1
49 1 8 LYS H 1 8 LYS HG3 . . 3.500 2.307 2.129 3.533 0.033 1 0 "[ . 1 . 2]" 1
50 1 8 LYS H 1 9 ILE H . . 2.800 2.286 2.275 2.316 . 0 0 "[ . 1 . 2]" 1
51 1 8 LYS HA 1 9 ILE H . . 3.400 3.505 3.501 3.527 0.127 11 0 "[ . 1 . 2]" 1
52 1 8 LYS HB2 1 9 ILE H . . 3.800 3.800 3.731 3.817 0.017 2 0 "[ . 1 . 2]" 1
53 1 8 LYS HB3 1 9 ILE H . . 4.000 4.025 3.921 4.049 0.049 19 0 "[ . 1 . 2]" 1
54 1 8 LYS QD 1 9 ILE H . . 3.800 3.454 3.337 3.861 0.061 1 0 "[ . 1 . 2]" 1
55 1 8 LYS HG2 1 9 ILE H . . 3.500 3.420 1.971 3.584 0.084 18 0 "[ . 1 . 2]" 1
56 1 8 LYS HG3 1 9 ILE H . . 3.500 2.005 1.895 2.842 . 0 0 "[ . 1 . 2]" 1
57 1 9 ILE H 1 9 ILE HB . . 3.500 3.605 3.592 3.607 0.107 9 0 "[ . 1 . 2]" 1
58 1 9 ILE H 1 9 ILE MD . . 4.000 3.980 3.973 4.000 . 0 0 "[ . 1 . 2]" 1
59 1 9 ILE H 1 9 ILE HG12 . . 4.000 3.452 3.441 3.470 . 0 0 "[ . 1 . 2]" 1
60 1 9 ILE H 1 9 ILE HG13 . . 4.000 2.574 2.563 2.607 . 0 0 "[ . 1 . 2]" 1
61 1 9 ILE H 1 9 ILE MG . . 4.500 2.078 2.045 2.086 . 0 0 "[ . 1 . 2]" 1
62 1 9 ILE H 1 10 THR H . . 3.000 2.489 2.475 2.569 . 0 0 "[ . 1 . 2]" 1
63 1 9 ILE HA 1 10 THR H . . 3.500 3.470 3.467 3.472 . 0 0 "[ . 1 . 2]" 1
64 1 9 ILE HB 1 10 THR H . . 4.000 4.133 4.120 4.149 0.149 2 0 "[ . 1 . 2]" 1
65 1 9 ILE MD 1 10 THR H . . 4.500 3.143 3.126 3.191 . 0 0 "[ . 1 . 2]" 1
66 1 9 ILE HG12 1 10 THR H . . 4.000 3.821 3.812 3.828 . 0 0 "[ . 1 . 2]" 1
67 1 9 ILE HG13 1 10 THR H . . 4.000 2.086 2.076 2.099 . 0 0 "[ . 1 . 2]" 1
68 1 9 ILE MG 1 10 THR H . . 4.500 3.704 3.682 3.723 . 0 0 "[ . 1 . 2]" 1
69 1 10 THR H 1 10 THR HB . . 3.500 3.617 3.611 3.619 0.119 11 0 "[ . 1 . 2]" 1
70 1 10 THR H 1 10 THR MG . . 3.800 2.603 2.594 2.627 . 0 0 "[ . 1 . 2]" 1
71 1 10 THR HA 1 11 LYS H . . 2.800 2.141 2.140 2.142 . 0 0 "[ . 1 . 2]" 1
72 1 10 THR HB 1 11 LYS H . . 3.500 3.426 3.417 3.437 . 0 0 "[ . 1 . 2]" 1
73 1 10 THR MG 1 11 LYS H . . 3.800 3.884 3.870 3.892 0.092 19 0 "[ . 1 . 2]" 1
74 1 11 LYS H 1 11 LYS QB . . 3.500 3.038 2.738 3.109 . 0 0 "[ . 1 . 2]" 1
75 1 11 LYS H 1 11 LYS QD . . 4.000 2.263 1.929 3.748 . 0 0 "[ . 1 . 2]" 1
76 1 11 LYS H 1 11 LYS QG . . 3.800 2.172 1.924 2.330 . 0 0 "[ . 1 . 2]" 1
77 1 11 LYS H 1 12 LYS H . . 2.800 2.287 2.211 2.632 . 0 0 "[ . 1 . 2]" 1
78 1 11 LYS HA 1 12 LYS H . . 3.000 3.077 3.044 3.105 0.105 19 0 "[ . 1 . 2]" 1
79 1 11 LYS QB 1 12 LYS H . . 3.800 3.963 3.922 3.991 0.191 8 0 "[ . 1 . 2]" 1
80 1 11 LYS QD 1 12 LYS H . . 4.000 3.792 2.946 4.018 0.018 20 0 "[ . 1 . 2]" 1
81 1 11 LYS QG 1 12 LYS H . . 3.800 3.524 3.386 3.836 0.036 19 0 "[ . 1 . 2]" 1
82 1 12 LYS H 1 12 LYS QB . . 3.500 2.981 2.254 3.130 . 0 0 "[ . 1 . 2]" 1
83 1 12 LYS H 1 12 LYS QD . . 4.000 3.620 1.904 4.008 0.008 14 0 "[ . 1 . 2]" 1
84 1 12 LYS H 1 12 LYS QG . . 3.800 2.182 1.893 4.033 0.233 17 0 "[ . 1 . 2]" 1
85 1 12 LYS H 1 13 ASN H . . 2.800 2.679 2.563 2.843 0.043 17 0 "[ . 1 . 2]" 1
86 1 12 LYS HA 1 13 ASN H . . 3.500 3.554 3.548 3.565 0.065 7 0 "[ . 1 . 2]" 1
87 1 12 LYS HB2 1 13 ASN H . . 3.500 2.341 1.975 3.543 0.043 16 0 "[ . 1 . 2]" 1
88 1 12 LYS HB3 1 13 ASN H . . 3.500 3.414 2.029 3.589 0.089 9 0 "[ . 1 . 2]" 1
89 1 12 LYS QD 1 13 ASN H . . 4.000 3.141 2.019 4.016 0.016 15 0 "[ . 1 . 2]" 1
90 1 12 LYS HG2 1 13 ASN H . . 4.000 3.388 1.936 4.078 0.078 20 0 "[ . 1 . 2]" 1
91 1 12 LYS HG3 1 13 ASN H . . 4.000 2.629 1.937 4.024 0.024 16 0 "[ . 1 . 2]" 1
92 1 13 ASN H 1 13 ASN HB2 . . 3.500 2.087 2.071 2.135 . 0 0 "[ . 1 . 2]" 1
93 1 13 ASN H 1 13 ASN HB3 . . 3.500 3.357 3.306 3.447 . 0 0 "[ . 1 . 2]" 1
94 1 13 ASN H 1 14 MET H . . 2.800 2.712 2.569 2.781 . 0 0 "[ . 1 . 2]" 1
95 1 13 ASN HA 1 14 MET H . . 3.400 3.456 3.415 3.487 0.087 19 0 "[ . 1 . 2]" 1
96 1 13 ASN HB2 1 14 MET H . . 3.500 3.370 3.201 3.501 0.001 7 0 "[ . 1 . 2]" 1
97 1 13 ASN HB3 1 14 MET H . . 3.500 3.382 3.240 3.501 0.001 7 0 "[ . 1 . 2]" 1
98 1 14 MET H 1 15 ALA H . . 2.800 2.825 2.815 2.831 0.031 16 0 "[ . 1 . 2]" 1
99 1 14 MET HA 1 15 ALA H . . 3.500 3.565 3.565 3.566 0.066 8 0 "[ . 1 . 2]" 1
100 1 14 MET HA 1 16 HIS H . . 4.200 3.708 3.705 3.710 . 0 0 "[ . 1 . 2]" 1
101 1 14 MET HB2 1 15 ALA H . . 3.500 3.641 3.639 3.643 0.143 1 0 "[ . 1 . 2]" 1
102 1 14 MET HB2 1 17 ILE MD . . 4.500 4.533 4.531 4.534 0.034 17 0 "[ . 1 . 2]" 1
103 1 14 MET HB3 1 15 ALA H . . 3.500 2.300 2.299 2.302 . 0 0 "[ . 1 . 2]" 1
104 1 14 MET HB3 1 17 ILE MG . . 4.500 4.503 4.502 4.505 0.005 19 0 "[ . 1 . 2]" 1
105 1 14 MET HG2 1 15 ALA H . . 4.000 4.020 4.017 4.023 0.023 19 0 "[ . 1 . 2]" 1
106 1 14 MET HG2 1 17 ILE MD . . 4.000 4.034 4.033 4.035 0.035 12 0 "[ . 1 . 2]" 1
107 1 14 MET HG3 1 15 ALA H . . 4.000 4.046 4.038 4.053 0.053 15 0 "[ . 1 . 2]" 1
108 1 14 MET HG3 1 17 ILE MG . . 4.000 3.465 3.464 3.466 . 0 0 "[ . 1 . 2]" 1
109 1 15 ALA H 1 16 HIS H . . 2.800 2.599 2.598 2.601 . 0 0 "[ . 1 . 2]" 1
110 1 15 ALA HA 1 16 HIS H . . 3.450 3.263 3.262 3.263 . 0 0 "[ . 1 . 2]" 1
111 1 15 ALA MB 1 16 HIS H . . 3.500 3.311 3.297 3.335 . 0 0 "[ . 1 . 2]" 1
112 1 16 HIS H 1 17 ILE H . . 2.800 2.058 2.056 2.060 . 0 0 "[ . 1 . 2]" 1
113 1 16 HIS HA 1 17 ILE H . . 3.300 3.408 3.407 3.408 0.108 4 0 "[ . 1 . 2]" 1
114 1 16 HIS HB2 1 17 ILE H . . 3.500 3.517 3.517 3.518 0.018 13 0 "[ . 1 . 2]" 1
115 1 16 HIS HB3 1 17 ILE H . . 3.500 3.517 3.517 3.518 0.018 13 0 "[ . 1 . 2]" 1
116 1 17 ILE H 1 18 ARG H . . 2.800 2.804 2.803 2.805 0.005 4 0 "[ . 1 . 2]" 1
117 1 17 ILE HA 1 18 ARG H . . 3.500 3.532 3.531 3.533 0.033 7 0 "[ . 1 . 2]" 1
118 1 17 ILE HB 1 18 ARG H . . 3.700 3.795 3.795 3.796 0.096 14 0 "[ . 1 . 2]" 1
119 1 17 ILE MD 1 18 ARG H . . 4.000 3.648 3.648 3.649 . 0 0 "[ . 1 . 2]" 1
120 1 17 ILE HG12 1 18 ARG H . . 3.500 1.991 1.990 1.992 . 0 0 "[ . 1 . 2]" 1
121 1 17 ILE HG13 1 18 ARG H . . 3.500 2.544 2.543 2.545 . 0 0 "[ . 1 . 2]" 1
122 1 17 ILE MG 1 18 ARG H . . 3.700 3.777 3.777 3.778 0.078 4 0 "[ . 1 . 2]" 1
stop_
save_
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