NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
438217 |
2k4l   |
15613 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k4l
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 288
_Distance_constraint_stats_list.Viol_count 665
_Distance_constraint_stats_list.Viol_total 724.837
_Distance_constraint_stats_list.Viol_max 0.425
_Distance_constraint_stats_list.Viol_rms 0.0639
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0252
_Distance_constraint_stats_list.Viol_average_violations_only 0.1090
_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 DA 0.322 0.093 3 0 "[ . 1]"
1 2 DA 1.783 0.425 10 0 "[ . 1]"
1 3 DT 3.278 0.196 3 0 "[ . 1]"
1 4 DC 6.624 0.336 4 0 "[ . 1]"
1 5 DT 2.168 0.147 5 0 "[ . 1]"
1 6 DT 2.876 0.147 5 0 "[ . 1]"
1 7 DT 2.184 0.149 1 0 "[ . 1]"
1 8 DA 6.179 0.290 8 0 "[ . 1]"
1 9 DA 6.482 0.290 8 0 "[ . 1]"
1 10 DA 4.160 0.255 2 0 "[ . 1]"
1 11 DG 1.867 0.160 2 0 "[ . 1]"
1 12 DA 7.983 0.333 8 0 "[ . 1]"
1 13 DT 0.987 0.097 8 0 "[ . 1]"
1 14 DT 0.209 0.059 6 0 "[ . 1]"
2 1 DA 0.680 0.221 4 0 "[ . 1]"
2 2 DA 1.612 0.250 5 0 "[ . 1]"
2 3 DT 8.133 0.397 5 0 "[ . 1]"
2 4 DC 11.942 0.397 5 0 "[ . 1]"
2 5 DT 3.313 0.212 3 0 "[ . 1]"
2 6 DT 3.731 0.212 3 0 "[ . 1]"
2 7 DT 2.204 0.136 9 0 "[ . 1]"
2 8 DA 6.100 0.284 9 0 "[ . 1]"
2 9 DA 6.344 0.284 9 0 "[ . 1]"
2 10 DA 4.278 0.265 7 0 "[ . 1]"
2 11 DG 2.140 0.153 6 0 "[ . 1]"
2 12 DA 7.871 0.355 1 0 "[ . 1]"
2 13 DT 1.079 0.127 9 0 "[ . 1]"
2 14 DT 0.260 0.087 6 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 1 DA H1' 1 1 DA H2' 3.000 . 4.000 3.037 3.030 3.043 . 0 0 "[ . 1]" 1
2 1 1 DA H1' 1 1 DA H2'' 3.000 . 4.000 2.365 2.350 2.379 . 0 0 "[ . 1]" 1
3 1 1 DA H1' 1 1 DA H8 3.000 . 4.000 3.609 3.302 3.723 . 0 0 "[ . 1]" 1
4 1 1 DA H1' 1 2 DA H8 3.000 . 4.000 3.192 2.326 3.988 . 0 0 "[ . 1]" 1
5 1 1 DA H2' 1 1 DA H8 3.000 . 4.000 2.260 2.076 2.751 . 0 0 "[ . 1]" 1
6 1 1 DA H2'' 1 1 DA H8 2.500 . 2.900 2.897 2.720 2.993 0.093 3 0 "[ . 1]" 1
7 1 1 DA H2'' 1 2 DA H8 3.000 . 4.000 3.035 2.382 4.023 0.023 9 0 "[ . 1]" 1
8 1 1 DA H3' 1 1 DA H4' 2.500 . 2.900 2.857 2.809 2.904 0.004 1 0 "[ . 1]" 1
9 1 2 DA H1' 1 2 DA H2'' 2.500 . 2.900 2.321 2.270 2.336 . 0 0 "[ . 1]" 1
10 1 2 DA H1' 1 2 DA H8 3.000 . 4.000 3.892 3.854 3.906 . 0 0 "[ . 1]" 1
11 1 2 DA H1' 1 3 DT H6 3.000 . 4.000 3.918 3.491 4.050 0.050 7 0 "[ . 1]" 1
12 1 2 DA H2 1 3 DT H1' 3.000 . 4.000 3.779 3.254 4.031 0.031 8 0 "[ . 1]" 1
13 1 2 DA H2' 1 2 DA H2'' 2.500 . 2.900 1.790 1.789 1.792 0.011 3 0 "[ . 1]" 1
14 1 2 DA H2' 1 3 DT H6 3.000 . 4.000 3.134 2.461 3.788 . 0 0 "[ . 1]" 1
15 1 2 DA H2' 1 3 DT M7 4.000 . 5.500 1.937 1.833 2.078 . 0 0 "[ . 1]" 1
16 1 2 DA H2'' 1 2 DA H8 3.000 . 4.000 4.081 3.709 4.425 0.425 10 0 "[ . 1]" 1
17 1 2 DA H2'' 1 3 DT H6 3.000 . 4.000 2.319 2.163 2.498 . 0 0 "[ . 1]" 1
18 1 2 DA H2'' 1 3 DT M7 4.000 . 5.500 2.828 2.254 3.196 . 0 0 "[ . 1]" 1
19 1 2 DA H8 1 3 DT H6 4.000 . 5.000 5.008 4.812 5.057 0.057 8 0 "[ . 1]" 1
20 1 2 DA H8 1 3 DT M7 4.000 . 5.500 2.785 2.555 2.993 . 0 0 "[ . 1]" 1
21 1 3 DT H1' 1 3 DT H2' 3.000 . 4.000 2.923 2.878 2.993 . 0 0 "[ . 1]" 1
22 1 3 DT H1' 1 3 DT H2'' 2.500 . 2.900 2.276 2.266 2.297 . 0 0 "[ . 1]" 1
23 1 3 DT H1' 1 3 DT H6 3.000 . 4.000 3.719 3.701 3.730 . 0 0 "[ . 1]" 1
24 1 3 DT H1' 1 4 DC H6 4.000 . 5.000 5.032 4.932 5.098 0.098 3 0 "[ . 1]" 1
25 1 3 DT H2' 1 3 DT H2'' 2.500 . 2.900 1.792 1.789 1.796 0.011 8 0 "[ . 1]" 1
26 1 3 DT H2' 1 3 DT H6 2.500 . 2.900 2.662 2.607 2.733 . 0 0 "[ . 1]" 1
27 1 3 DT H2' 1 4 DC H5 3.000 . 4.000 2.418 2.246 2.519 . 0 0 "[ . 1]" 1
28 1 3 DT H2'' 1 3 DT H6 3.000 . 4.000 4.058 4.024 4.086 0.086 5 0 "[ . 1]" 1
29 1 3 DT H2'' 1 4 DC H5 3.000 . 4.000 3.743 3.328 3.997 . 0 0 "[ . 1]" 1
30 1 3 DT H2'' 1 4 DC H6 2.500 . 2.900 2.950 2.809 3.014 0.114 1 0 "[ . 1]" 1
31 1 3 DT H3' 1 4 DC H42 4.000 . 5.000 5.096 5.040 5.196 0.196 3 0 "[ . 1]" 1
32 1 3 DT H6 1 3 DT M7 4.000 . 5.500 2.380 2.376 2.390 . 0 0 "[ . 1]" 1
33 1 3 DT H6 1 4 DC H5 3.000 . 4.000 3.966 3.764 4.032 0.032 3 0 "[ . 1]" 1
34 1 4 DC H1' 1 4 DC H2' 4.000 . 5.000 3.027 3.020 3.032 . 0 0 "[ . 1]" 1
35 1 4 DC H1' 1 4 DC H2'' 3.000 . 4.000 2.340 2.328 2.351 . 0 0 "[ . 1]" 1
36 1 4 DC H1' 1 4 DC H6 3.000 . 4.000 3.625 3.621 3.631 . 0 0 "[ . 1]" 1
37 1 4 DC H1' 1 5 DT H6 3.000 . 4.000 3.847 3.527 4.020 0.020 7 0 "[ . 1]" 1
38 1 4 DC H1' 1 5 DT M7 4.000 . 5.500 4.309 4.155 4.549 . 0 0 "[ . 1]" 1
39 1 4 DC H2' 1 4 DC H6 2.500 . 2.900 1.696 1.687 1.715 0.113 5 0 "[ . 1]" 1
40 1 4 DC H2'' 1 4 DC H5 4.000 . 5.000 5.286 5.246 5.336 0.336 4 0 "[ . 1]" 1
41 1 4 DC H2'' 1 5 DT H6 2.500 . 2.900 2.165 2.057 2.291 . 0 0 "[ . 1]" 1
42 1 4 DC H2'' 1 5 DT M7 4.000 . 5.500 2.925 2.742 3.270 . 0 0 "[ . 1]" 1
43 1 4 DC H3' 1 4 DC H4' 2.500 . 2.900 2.750 2.714 2.865 . 0 0 "[ . 1]" 1
44 1 4 DC H41 1 4 DC H42 4.000 . 5.000 1.748 1.745 1.751 0.055 8 0 "[ . 1]" 1
45 1 4 DC H41 2 11 DG H1 4.000 . 5.000 2.545 2.477 2.630 . 0 0 "[ . 1]" 1
46 1 4 DC H42 1 4 DC H5 4.000 . 5.000 2.402 2.379 2.414 . 0 0 "[ . 1]" 1
47 1 4 DC H42 1 5 DT H3 4.000 . 5.000 4.855 4.603 5.026 0.026 4 0 "[ . 1]" 1
48 1 4 DC H5 1 4 DC H6 2.500 . 2.900 2.456 2.450 2.460 . 0 0 "[ . 1]" 1
49 1 4 DC H5 1 5 DT M7 4.000 . 5.500 2.579 2.390 2.889 . 0 0 "[ . 1]" 1
50 1 4 DC H5 2 11 DG H1 4.000 . 5.000 4.376 4.234 4.458 . 0 0 "[ . 1]" 1
51 1 4 DC H6 1 5 DT M7 4.000 . 5.500 2.050 1.974 2.143 . 0 0 "[ . 1]" 1
52 1 5 DT H1' 1 5 DT H2' 3.000 . 4.000 2.950 2.914 2.988 . 0 0 "[ . 1]" 1
53 1 5 DT H1' 1 5 DT H2'' 3.000 . 4.000 2.268 2.258 2.285 . 0 0 "[ . 1]" 1
54 1 5 DT H1' 1 5 DT H4' 3.000 . 4.000 2.697 2.606 2.794 . 0 0 "[ . 1]" 1
55 1 5 DT H1' 1 5 DT H6 3.000 . 4.000 3.690 3.677 3.697 . 0 0 "[ . 1]" 1
56 1 5 DT H1' 1 5 DT M7 4.000 . 5.500 5.086 5.076 5.094 . 0 0 "[ . 1]" 1
57 1 5 DT H1' 1 6 DT H3 4.000 . 5.000 5.119 5.056 5.147 0.147 5 0 "[ . 1]" 1
58 1 5 DT H1' 1 6 DT H6 3.000 . 4.000 4.055 4.002 4.141 0.141 3 0 "[ . 1]" 1
59 1 5 DT H2' 1 5 DT H6 2.500 . 2.900 2.757 2.683 2.884 . 0 0 "[ . 1]" 1
60 1 5 DT H2' 1 6 DT H6 2.500 . 2.900 2.936 2.913 2.967 0.067 6 0 "[ . 1]" 1
61 1 5 DT H2'' 1 6 DT H6 3.000 . 4.000 2.038 1.974 2.124 . 0 0 "[ . 1]" 1
62 1 5 DT H3 1 5 DT M7 4.000 . 5.500 4.139 4.134 4.147 . 0 0 "[ . 1]" 1
63 1 5 DT H3 1 6 DT H3 4.000 . 5.000 3.004 2.799 3.279 . 0 0 "[ . 1]" 1
64 1 5 DT H3 2 10 DA H2 4.000 . 5.000 2.900 2.833 3.006 . 0 0 "[ . 1]" 1
65 1 5 DT H3 2 11 DG H1 4.000 . 5.000 3.557 3.227 3.862 . 0 0 "[ . 1]" 1
66 1 6 DT H1' 1 6 DT H2' 4.000 . 5.000 3.024 3.007 3.034 . 0 0 "[ . 1]" 1
67 1 6 DT H1' 1 6 DT H2'' 3.000 . 4.000 2.339 2.318 2.357 . 0 0 "[ . 1]" 1
68 1 6 DT H1' 1 6 DT H6 3.000 . 4.000 3.709 3.697 3.716 . 0 0 "[ . 1]" 1
69 1 6 DT H2' 1 6 DT H6 2.500 . 2.900 2.109 1.899 2.294 . 0 0 "[ . 1]" 1
70 1 6 DT H2'' 1 6 DT H6 3.000 . 4.000 3.618 3.404 3.757 . 0 0 "[ . 1]" 1
71 1 6 DT H2'' 1 6 DT M7 4.000 . 5.500 5.001 4.820 5.072 . 0 0 "[ . 1]" 1
72 1 6 DT H3 1 6 DT M7 4.000 . 5.500 4.136 4.129 4.144 . 0 0 "[ . 1]" 1
73 1 6 DT H3 1 7 DT H3 4.000 . 5.000 4.285 3.752 5.027 0.027 4 0 "[ . 1]" 1
74 1 6 DT H3 2 8 DA H2 4.000 . 5.000 5.074 5.026 5.128 0.128 4 0 "[ . 1]" 1
75 1 6 DT H3 2 9 DA H2 4.000 . 5.000 2.733 2.649 2.918 . 0 0 "[ . 1]" 1
76 1 6 DT H3 2 10 DA H2 4.000 . 5.000 3.373 3.047 3.571 . 0 0 "[ . 1]" 1
77 1 6 DT H6 1 6 DT M7 4.000 . 5.500 2.356 2.266 2.381 . 0 0 "[ . 1]" 1
78 1 7 DT H1' 1 7 DT H2' 2.500 . 2.900 3.025 3.023 3.027 0.127 3 0 "[ . 1]" 1
79 1 7 DT H1' 1 7 DT H2'' 3.000 . 4.000 2.372 2.366 2.382 . 0 0 "[ . 1]" 1
80 1 7 DT H1' 1 7 DT H4' 2.500 . 2.900 2.961 2.885 3.049 0.149 1 0 "[ . 1]" 1
81 1 7 DT H1' 1 7 DT H6 3.000 . 4.000 3.573 3.452 3.686 . 0 0 "[ . 1]" 1
82 1 7 DT H1' 1 8 DA H8 3.000 . 4.000 3.941 3.524 4.099 0.099 8 0 "[ . 1]" 1
83 1 7 DT H2' 1 7 DT H6 2.500 . 2.900 1.914 1.871 2.009 . 0 0 "[ . 1]" 1
84 1 7 DT H2'' 1 7 DT H4' 3.000 . 4.000 3.962 3.900 3.990 . 0 0 "[ . 1]" 1
85 1 7 DT H2'' 1 7 DT H6 3.000 . 4.000 2.819 2.566 3.154 . 0 0 "[ . 1]" 1
86 1 7 DT H3 1 7 DT M7 4.000 . 5.500 4.132 4.127 4.136 . 0 0 "[ . 1]" 1
87 1 7 DT H3 2 8 DA H2 4.000 . 5.000 2.817 2.682 2.932 . 0 0 "[ . 1]" 1
88 1 7 DT H3 2 9 DA H2 4.000 . 5.000 4.128 3.718 4.650 . 0 0 "[ . 1]" 1
89 1 8 DA H1' 1 8 DA H8 3.000 . 4.000 3.679 3.628 3.718 . 0 0 "[ . 1]" 1
90 1 8 DA H1' 1 9 DA H8 3.000 . 4.000 4.251 4.215 4.273 0.273 8 0 "[ . 1]" 1
91 1 8 DA H2 1 9 DA H2 3.000 . 4.000 3.173 3.025 3.342 . 0 0 "[ . 1]" 1
92 1 8 DA H2 2 6 DT H3 4.000 . 5.000 5.100 5.038 5.151 0.151 9 0 "[ . 1]" 1
93 1 8 DA H2 2 7 DT H3 4.000 . 5.000 2.819 2.631 2.984 . 0 0 "[ . 1]" 1
94 1 8 DA H2' 1 8 DA H8 3.000 . 4.000 2.099 2.034 2.152 . 0 0 "[ . 1]" 1
95 1 8 DA H2'' 1 9 DA H1' 3.000 . 4.000 3.586 3.543 3.619 . 0 0 "[ . 1]" 1
96 1 8 DA H8 1 9 DA H2 4.000 . 5.000 5.240 5.178 5.290 0.290 8 0 "[ . 1]" 1
97 1 9 DA H1' 1 9 DA H2' 3.000 . 4.000 3.026 3.024 3.027 . 0 0 "[ . 1]" 1
98 1 9 DA H1' 1 9 DA H2'' 2.500 . 2.900 2.365 2.358 2.372 . 0 0 "[ . 1]" 1
99 1 9 DA H1' 1 9 DA H8 3.000 . 4.000 3.709 3.700 3.716 . 0 0 "[ . 1]" 1
100 1 9 DA H1' 1 10 DA H8 3.000 . 4.000 2.819 2.468 3.171 . 0 0 "[ . 1]" 1
101 1 9 DA H2 1 10 DA H2 3.000 . 4.000 3.200 3.060 3.451 . 0 0 "[ . 1]" 1
102 1 9 DA H2 2 6 DT H3 4.000 . 5.000 2.843 2.763 2.932 . 0 0 "[ . 1]" 1
103 1 9 DA H2 2 7 DT H3 4.000 . 5.000 3.998 3.502 4.753 . 0 0 "[ . 1]" 1
104 1 9 DA H2' 1 9 DA H8 2.500 . 2.900 2.033 1.978 2.090 . 0 0 "[ . 1]" 1
105 1 9 DA H2'' 1 9 DA H8 2.500 . 2.900 3.057 3.010 3.091 0.191 10 0 "[ . 1]" 1
106 1 9 DA H2'' 1 10 DA H8 3.000 . 4.000 2.995 2.527 3.335 . 0 0 "[ . 1]" 1
107 1 10 DA H1' 1 10 DA H8 3.000 . 4.000 3.842 3.818 3.859 . 0 0 "[ . 1]" 1
108 1 10 DA H2 1 11 DG H8 3.000 . 4.000 4.050 3.976 4.144 0.144 9 0 "[ . 1]" 1
109 1 10 DA H2 2 5 DT H3 4.000 . 5.000 2.925 2.822 3.004 . 0 0 "[ . 1]" 1
110 1 10 DA H2 2 6 DT H3 4.000 . 5.000 3.153 2.781 3.407 . 0 0 "[ . 1]" 1
111 1 10 DA H2' 1 10 DA H8 2.500 . 2.900 2.673 2.571 2.816 . 0 0 "[ . 1]" 1
112 1 10 DA H2'' 1 10 DA H8 3.000 . 4.000 4.134 4.079 4.217 0.217 3 0 "[ . 1]" 1
113 1 10 DA H3' 1 10 DA H8 4.000 . 5.000 4.190 3.997 4.361 . 0 0 "[ . 1]" 1
114 1 10 DA H4' 1 10 DA H8 3.000 . 4.000 4.229 4.198 4.255 0.255 2 0 "[ . 1]" 1
115 1 11 DG H1 1 12 DA H2 4.000 . 5.000 3.795 3.370 4.299 . 0 0 "[ . 1]" 1
116 1 11 DG H1 2 4 DC H41 4.000 . 5.000 3.355 3.322 3.400 . 0 0 "[ . 1]" 1
117 1 11 DG H1 2 4 DC H5 4.000 . 5.000 3.982 3.772 4.153 . 0 0 "[ . 1]" 1
118 1 11 DG H1 2 5 DT H3 4.000 . 5.000 3.548 3.367 3.707 . 0 0 "[ . 1]" 1
119 1 11 DG H1' 1 11 DG H2'' 3.000 . 4.000 2.306 2.286 2.327 . 0 0 "[ . 1]" 1
120 1 11 DG H1' 1 12 DA H8 4.000 . 5.000 5.033 5.001 5.096 0.096 8 0 "[ . 1]" 1
121 1 11 DG H2'' 1 12 DA H1' 3.000 . 4.000 4.100 4.040 4.160 0.160 2 0 "[ . 1]" 1
122 1 12 DA H1' 1 12 DA H2 3.000 . 4.000 4.312 4.283 4.333 0.333 8 0 "[ . 1]" 1
123 1 12 DA H1' 1 12 DA H2' 3.000 . 4.000 2.988 2.970 2.998 . 0 0 "[ . 1]" 1
124 1 12 DA H1' 1 12 DA H4' 3.000 . 4.000 3.426 2.918 3.564 . 0 0 "[ . 1]" 1
125 1 12 DA H1' 1 12 DA H8 3.000 . 4.000 3.846 3.815 3.866 . 0 0 "[ . 1]" 1
126 1 12 DA H1' 1 13 DT H6 3.000 . 4.000 3.770 3.658 3.970 . 0 0 "[ . 1]" 1
127 1 12 DA H1' 1 13 DT M7 4.000 . 5.500 4.036 3.886 4.142 . 0 0 "[ . 1]" 1
128 1 12 DA H2 1 13 DT H1' 3.000 . 4.000 4.034 3.957 4.097 0.097 8 0 "[ . 1]" 1
129 1 12 DA H2' 1 12 DA H8 2.500 . 2.900 2.867 2.795 2.950 0.050 8 0 "[ . 1]" 1
130 1 12 DA H2'' 1 12 DA H8 3.000 . 4.000 4.266 4.211 4.310 0.310 8 0 "[ . 1]" 1
131 1 12 DA H2'' 1 13 DT H6 3.000 . 4.000 2.154 2.070 2.314 . 0 0 "[ . 1]" 1
132 1 12 DA H2'' 1 13 DT M7 4.000 . 5.500 3.168 3.040 3.252 . 0 0 "[ . 1]" 1
133 1 12 DA H8 1 13 DT H6 4.000 . 5.000 5.024 4.843 5.081 0.081 3 0 "[ . 1]" 1
134 1 12 DA H8 1 13 DT M7 4.000 . 5.500 2.968 2.826 3.149 . 0 0 "[ . 1]" 1
135 1 13 DT H1' 1 13 DT H2' 4.000 . 5.000 3.038 3.025 3.042 . 0 0 "[ . 1]" 1
136 1 13 DT H1' 1 13 DT H2'' 2.500 . 2.900 2.374 2.342 2.385 . 0 0 "[ . 1]" 1
137 1 13 DT H1' 1 13 DT H6 3.000 . 4.000 3.726 3.717 3.733 . 0 0 "[ . 1]" 1
138 1 13 DT H1' 1 14 DT H6 3.000 . 4.000 3.959 3.652 4.059 0.059 6 0 "[ . 1]" 1
139 1 13 DT H1' 1 14 DT M7 4.000 . 5.500 3.811 3.584 4.013 . 0 0 "[ . 1]" 1
140 1 13 DT H2' 1 13 DT H6 2.500 . 2.900 2.358 2.305 2.436 . 0 0 "[ . 1]" 1
141 1 13 DT H2' 1 14 DT H6 3.000 . 4.000 3.702 3.344 4.018 0.018 4 0 "[ . 1]" 1
142 1 13 DT H2'' 1 13 DT H6 3.000 . 4.000 3.782 3.727 3.831 . 0 0 "[ . 1]" 1
143 1 13 DT H2'' 1 13 DT M7 4.000 . 5.500 5.081 5.050 5.107 . 0 0 "[ . 1]" 1
144 1 13 DT H2'' 1 14 DT H6 2.500 . 2.900 2.351 2.171 2.688 . 0 0 "[ . 1]" 1
145 1 13 DT H6 1 13 DT M7 4.000 . 5.500 2.349 2.335 2.357 . 0 0 "[ . 1]" 1
146 1 13 DT H6 1 14 DT M7 4.000 . 5.500 3.049 2.590 3.510 . 0 0 "[ . 1]" 1
147 1 13 DT M7 1 14 DT M7 4.000 . 5.000 2.972 2.558 3.430 . 0 0 "[ . 1]" 1
148 1 14 DT H1' 1 14 DT H2'' 2.500 . 2.900 2.355 2.307 2.382 . 0 0 "[ . 1]" 1
149 1 14 DT H1' 1 14 DT H6 3.000 . 4.000 3.718 3.698 3.742 . 0 0 "[ . 1]" 1
150 1 14 DT H2' 1 14 DT H6 2.500 . 2.900 1.979 1.863 2.131 . 0 0 "[ . 1]" 1
151 1 14 DT H2'' 1 14 DT M7 4.000 . 5.500 4.912 4.714 5.003 . 0 0 "[ . 1]" 1
152 1 14 DT H3' 1 14 DT H4' 3.000 . 4.000 2.765 2.691 2.814 . 0 0 "[ . 1]" 1
153 1 14 DT H6 1 14 DT M7 4.000 . 5.500 2.341 2.268 2.378 . 0 0 "[ . 1]" 1
154 2 1 DA H1' 2 1 DA H2' 3.000 . 4.000 3.016 2.896 3.041 . 0 0 "[ . 1]" 1
155 2 1 DA H1' 2 1 DA H2'' 3.000 . 4.000 2.339 2.242 2.375 . 0 0 "[ . 1]" 1
156 2 1 DA H1' 2 1 DA H8 3.000 . 4.000 3.353 3.052 3.644 . 0 0 "[ . 1]" 1
157 2 1 DA H1' 2 2 DA H8 3.000 . 4.000 2.711 2.200 3.625 . 0 0 "[ . 1]" 1
158 2 1 DA H2' 2 1 DA H8 3.000 . 4.000 2.568 2.240 3.056 . 0 0 "[ . 1]" 1
159 2 1 DA H2'' 2 1 DA H8 2.500 . 2.900 2.836 2.727 3.121 0.221 4 0 "[ . 1]" 1
160 2 1 DA H2'' 2 2 DA H8 3.000 . 4.000 3.738 2.693 4.133 0.133 4 0 "[ . 1]" 1
161 2 1 DA H3' 2 1 DA H4' 2.500 . 2.900 2.889 2.765 2.956 0.056 6 0 "[ . 1]" 1
162 2 2 DA H1' 2 2 DA H2'' 2.500 . 2.900 2.326 2.310 2.342 . 0 0 "[ . 1]" 1
163 2 2 DA H1' 2 2 DA H8 3.000 . 4.000 3.893 3.882 3.902 . 0 0 "[ . 1]" 1
164 2 2 DA H1' 2 3 DT H6 3.000 . 4.000 3.889 3.626 4.096 0.096 9 0 "[ . 1]" 1
165 2 2 DA H2 2 3 DT H1' 3.000 . 4.000 3.758 3.381 4.042 0.042 7 0 "[ . 1]" 1
166 2 2 DA H2' 2 2 DA H2'' 2.500 . 2.900 1.791 1.788 1.793 0.012 3 0 "[ . 1]" 1
167 2 2 DA H2' 2 3 DT H6 3.000 . 4.000 3.390 2.808 3.876 . 0 0 "[ . 1]" 1
168 2 2 DA H2' 2 3 DT M7 4.000 . 5.500 1.989 1.906 2.177 . 0 0 "[ . 1]" 1
169 2 2 DA H2'' 2 2 DA H8 3.000 . 4.000 3.944 3.718 4.250 0.250 5 0 "[ . 1]" 1
170 2 2 DA H2'' 2 3 DT H6 3.000 . 4.000 2.384 2.237 2.597 . 0 0 "[ . 1]" 1
171 2 2 DA H2'' 2 3 DT M7 4.000 . 5.500 2.653 2.255 3.178 . 0 0 "[ . 1]" 1
172 2 2 DA H8 2 3 DT H6 4.000 . 5.000 5.029 4.784 5.119 0.119 8 0 "[ . 1]" 1
173 2 2 DA H8 2 3 DT M7 4.000 . 5.500 2.888 2.797 3.100 . 0 0 "[ . 1]" 1
174 2 3 DT H1' 2 3 DT H2' 3.000 . 4.000 2.835 2.792 2.906 . 0 0 "[ . 1]" 1
175 2 3 DT H1' 2 3 DT H2'' 2.500 . 2.900 2.269 2.252 2.283 . 0 0 "[ . 1]" 1
176 2 3 DT H1' 2 3 DT H6 3.000 . 4.000 3.718 3.663 3.743 . 0 0 "[ . 1]" 1
177 2 3 DT H1' 2 4 DC H6 4.000 . 5.000 5.179 5.111 5.279 0.279 5 0 "[ . 1]" 1
178 2 3 DT H2' 2 3 DT H2'' 2.500 . 2.900 1.785 1.777 1.791 0.023 9 0 "[ . 1]" 1
179 2 3 DT H2' 2 3 DT H6 2.500 . 2.900 2.662 2.530 2.980 0.080 9 0 "[ . 1]" 1
180 2 3 DT H2' 2 4 DC H5 3.000 . 4.000 2.722 2.650 2.789 . 0 0 "[ . 1]" 1
181 2 3 DT H2'' 2 3 DT H6 3.000 . 4.000 4.018 3.924 4.135 0.135 9 0 "[ . 1]" 1
182 2 3 DT H2'' 2 4 DC H5 3.000 . 4.000 4.031 3.849 4.072 0.072 7 0 "[ . 1]" 1
183 2 3 DT H2'' 2 4 DC H6 2.500 . 2.900 3.070 3.002 3.115 0.215 10 0 "[ . 1]" 1
184 2 3 DT H3' 2 4 DC H42 4.000 . 5.000 5.244 5.109 5.397 0.397 5 0 "[ . 1]" 1
185 2 3 DT H6 2 3 DT M7 4.000 . 5.500 2.377 2.372 2.387 . 0 0 "[ . 1]" 1
186 2 3 DT H6 2 4 DC H5 3.000 . 4.000 4.044 4.009 4.108 0.108 5 0 "[ . 1]" 1
187 2 4 DC H1' 2 4 DC H2' 4.000 . 5.000 3.022 3.010 3.041 . 0 0 "[ . 1]" 1
188 2 4 DC H1' 2 4 DC H2'' 3.000 . 4.000 2.333 2.315 2.368 . 0 0 "[ . 1]" 1
189 2 4 DC H1' 2 4 DC H6 3.000 . 4.000 3.604 3.590 3.615 . 0 0 "[ . 1]" 1
190 2 4 DC H1' 2 5 DT H6 3.000 . 4.000 3.978 3.767 4.055 0.055 8 0 "[ . 1]" 1
191 2 4 DC H1' 2 5 DT M7 4.000 . 5.500 4.471 4.324 4.653 . 0 0 "[ . 1]" 1
192 2 4 DC H2' 2 4 DC H6 2.500 . 2.900 1.676 1.651 1.721 0.149 6 0 "[ . 1]" 1
193 2 4 DC H2'' 2 4 DC H5 4.000 . 5.000 5.266 5.210 5.324 0.324 6 0 "[ . 1]" 1
194 2 4 DC H2'' 2 5 DT H6 2.500 . 2.900 2.221 2.096 2.353 . 0 0 "[ . 1]" 1
195 2 4 DC H2'' 2 5 DT M7 4.000 . 5.500 3.072 2.862 3.340 . 0 0 "[ . 1]" 1
196 2 4 DC H3' 2 4 DC H4' 2.500 . 2.900 2.816 2.689 2.919 0.019 2 0 "[ . 1]" 1
197 2 4 DC H41 2 4 DC H42 4.000 . 5.000 1.737 1.733 1.740 0.067 2 0 "[ . 1]" 1
198 2 4 DC H42 2 4 DC H5 4.000 . 5.000 3.670 3.649 3.682 . 0 0 "[ . 1]" 1
199 2 4 DC H42 2 5 DT H3 4.000 . 5.000 5.036 4.989 5.078 0.078 6 0 "[ . 1]" 1
200 2 4 DC H5 2 4 DC H6 2.500 . 2.900 2.450 2.447 2.455 . 0 0 "[ . 1]" 1
201 2 4 DC H5 2 5 DT M7 4.000 . 5.500 2.717 2.439 3.147 . 0 0 "[ . 1]" 1
202 2 4 DC H6 2 5 DT M7 4.000 . 5.500 2.101 1.978 2.393 . 0 0 "[ . 1]" 1
203 2 5 DT H1' 2 5 DT H2' 3.000 . 4.000 2.965 2.949 2.983 . 0 0 "[ . 1]" 1
204 2 5 DT H1' 2 5 DT H2'' 3.000 . 4.000 2.271 2.258 2.286 . 0 0 "[ . 1]" 1
205 2 5 DT H1' 2 5 DT H4' 3.000 . 4.000 2.759 2.684 2.831 . 0 0 "[ . 1]" 1
206 2 5 DT H1' 2 5 DT H6 3.000 . 4.000 3.679 3.668 3.689 . 0 0 "[ . 1]" 1
207 2 5 DT H1' 2 5 DT M7 4.000 . 5.500 5.079 5.069 5.089 . 0 0 "[ . 1]" 1
208 2 5 DT H1' 2 6 DT H3 4.000 . 5.000 5.153 5.104 5.212 0.212 3 0 "[ . 1]" 1
209 2 5 DT H1' 2 6 DT H6 3.000 . 4.000 4.087 4.030 4.134 0.134 7 0 "[ . 1]" 1
210 2 5 DT H2' 2 5 DT H6 2.500 . 2.900 2.736 2.495 2.928 0.028 1 0 "[ . 1]" 1
211 2 5 DT H2' 2 6 DT H6 2.500 . 2.900 2.932 2.908 2.952 0.052 2 0 "[ . 1]" 1
212 2 5 DT H2'' 2 6 DT H6 3.000 . 4.000 2.019 1.975 2.060 . 0 0 "[ . 1]" 1
213 2 5 DT H3 2 5 DT M7 4.000 . 5.500 4.140 4.134 4.148 . 0 0 "[ . 1]" 1
214 2 5 DT H3 2 6 DT H3 4.000 . 5.000 3.015 2.716 3.305 . 0 0 "[ . 1]" 1
215 2 6 DT H1' 2 6 DT H2' 4.000 . 5.000 3.023 2.994 3.034 . 0 0 "[ . 1]" 1
216 2 6 DT H1' 2 6 DT H2'' 3.000 . 4.000 2.337 2.303 2.356 . 0 0 "[ . 1]" 1
217 2 6 DT H1' 2 6 DT H6 3.000 . 4.000 3.712 3.697 3.722 . 0 0 "[ . 1]" 1
218 2 6 DT H2' 2 6 DT H6 2.500 . 2.900 2.134 1.997 2.206 . 0 0 "[ . 1]" 1
219 2 6 DT H2'' 2 6 DT H6 3.000 . 4.000 3.650 3.518 3.696 . 0 0 "[ . 1]" 1
220 2 6 DT H2'' 2 6 DT M7 4.000 . 5.500 5.018 4.937 5.053 . 0 0 "[ . 1]" 1
221 2 6 DT H3 2 6 DT M7 4.000 . 5.500 4.138 4.135 4.148 . 0 0 "[ . 1]" 1
222 2 6 DT H3 2 7 DT H3 4.000 . 5.000 4.169 3.565 5.006 0.006 1 0 "[ . 1]" 1
223 2 6 DT H6 2 6 DT M7 4.000 . 5.500 2.353 2.220 2.375 . 0 0 "[ . 1]" 1
224 2 7 DT H1' 2 7 DT H2' 2.500 . 2.900 3.024 3.005 3.028 0.128 8 0 "[ . 1]" 1
225 2 7 DT H1' 2 7 DT H2'' 3.000 . 4.000 2.369 2.325 2.394 . 0 0 "[ . 1]" 1
226 2 7 DT H1' 2 7 DT H4' 2.500 . 2.900 2.904 2.757 2.993 0.093 4 0 "[ . 1]" 1
227 2 7 DT H1' 2 7 DT H6 3.000 . 4.000 3.620 3.504 3.722 . 0 0 "[ . 1]" 1
228 2 7 DT H1' 2 8 DA H8 3.000 . 4.000 4.044 3.867 4.136 0.136 9 0 "[ . 1]" 1
229 2 7 DT H2' 2 7 DT H6 2.500 . 2.900 1.911 1.869 1.970 . 0 0 "[ . 1]" 1
230 2 7 DT H2'' 2 7 DT H4' 3.000 . 4.000 3.923 3.811 3.975 . 0 0 "[ . 1]" 1
231 2 7 DT H2'' 2 7 DT H6 3.000 . 4.000 2.956 2.670 3.379 . 0 0 "[ . 1]" 1
232 2 7 DT H3 2 7 DT M7 4.000 . 5.500 4.134 4.129 4.137 . 0 0 "[ . 1]" 1
233 2 8 DA H1' 2 8 DA H8 3.000 . 4.000 3.686 3.659 3.718 . 0 0 "[ . 1]" 1
234 2 8 DA H1' 2 9 DA H8 3.000 . 4.000 4.254 4.237 4.284 0.284 9 0 "[ . 1]" 1
235 2 8 DA H2 2 9 DA H2 3.000 . 4.000 3.259 3.139 3.333 . 0 0 "[ . 1]" 1
236 2 8 DA H2' 2 8 DA H8 3.000 . 4.000 2.098 2.026 2.178 . 0 0 "[ . 1]" 1
237 2 8 DA H2'' 2 9 DA H1' 3.000 . 4.000 3.572 3.534 3.611 . 0 0 "[ . 1]" 1
238 2 8 DA H8 2 9 DA H2 4.000 . 5.000 5.217 5.166 5.273 0.273 5 0 "[ . 1]" 1
239 2 9 DA H1' 2 9 DA H2' 3.000 . 4.000 3.025 3.022 3.027 . 0 0 "[ . 1]" 1
240 2 9 DA H1' 2 9 DA H2'' 2.500 . 2.900 2.365 2.357 2.370 . 0 0 "[ . 1]" 1
241 2 9 DA H1' 2 9 DA H8 3.000 . 4.000 3.711 3.701 3.726 . 0 0 "[ . 1]" 1
242 2 9 DA H1' 2 10 DA H8 3.000 . 4.000 2.687 2.429 3.505 . 0 0 "[ . 1]" 1
243 2 9 DA H2 2 10 DA H2 3.000 . 4.000 3.394 3.209 3.656 . 0 0 "[ . 1]" 1
244 2 9 DA H2' 2 9 DA H8 2.500 . 2.900 2.028 1.988 2.056 . 0 0 "[ . 1]" 1
245 2 9 DA H2'' 2 9 DA H8 2.500 . 2.900 3.063 3.034 3.126 0.226 4 0 "[ . 1]" 1
246 2 9 DA H2'' 2 10 DA H8 3.000 . 4.000 3.059 2.607 3.318 . 0 0 "[ . 1]" 1
247 2 10 DA H1' 2 10 DA H8 3.000 . 4.000 3.846 3.819 3.858 . 0 0 "[ . 1]" 1
248 2 10 DA H2 2 11 DG H8 3.000 . 4.000 4.079 4.031 4.104 0.104 4 0 "[ . 1]" 1
249 2 10 DA H2' 2 10 DA H8 2.500 . 2.900 2.656 2.575 2.784 . 0 0 "[ . 1]" 1
250 2 10 DA H2'' 2 10 DA H8 3.000 . 4.000 4.122 4.072 4.191 0.191 5 0 "[ . 1]" 1
251 2 10 DA H3' 2 10 DA H8 4.000 . 5.000 4.211 4.070 4.438 . 0 0 "[ . 1]" 1
252 2 10 DA H4' 2 10 DA H8 3.000 . 4.000 4.228 4.145 4.265 0.265 7 0 "[ . 1]" 1
253 2 11 DG H1 2 12 DA H2 4.000 . 5.000 2.989 2.843 3.216 . 0 0 "[ . 1]" 1
254 2 11 DG H1' 2 11 DG H2'' 3.000 . 4.000 2.277 2.264 2.287 . 0 0 "[ . 1]" 1
255 2 11 DG H1' 2 12 DA H8 4.000 . 5.000 4.977 4.886 5.073 0.073 4 0 "[ . 1]" 1
256 2 11 DG H2'' 2 12 DA H1' 3.000 . 4.000 4.118 4.078 4.153 0.153 6 0 "[ . 1]" 1
257 2 12 DA H1' 2 12 DA H2 3.000 . 4.000 4.344 4.334 4.355 0.355 1 0 "[ . 1]" 1
258 2 12 DA H1' 2 12 DA H2' 3.000 . 4.000 3.003 2.994 3.010 . 0 0 "[ . 1]" 1
259 2 12 DA H1' 2 12 DA H4' 3.000 . 4.000 3.464 3.416 3.520 . 0 0 "[ . 1]" 1
260 2 12 DA H1' 2 12 DA H8 3.000 . 4.000 3.861 3.850 3.871 . 0 0 "[ . 1]" 1
261 2 12 DA H1' 2 13 DT H6 3.000 . 4.000 3.904 3.786 4.025 0.025 8 0 "[ . 1]" 1
262 2 12 DA H1' 2 13 DT M7 4.000 . 5.500 4.034 3.980 4.091 . 0 0 "[ . 1]" 1
263 2 12 DA H2 2 13 DT H1' 3.000 . 4.000 4.063 4.020 4.127 0.127 9 0 "[ . 1]" 1
264 2 12 DA H2' 2 12 DA H8 2.500 . 2.900 2.822 2.773 2.870 . 0 0 "[ . 1]" 1
265 2 12 DA H2'' 2 12 DA H8 3.000 . 4.000 4.227 4.195 4.264 0.264 1 0 "[ . 1]" 1
266 2 12 DA H2'' 2 13 DT H6 3.000 . 4.000 2.232 2.071 2.557 . 0 0 "[ . 1]" 1
267 2 12 DA H2'' 2 13 DT M7 4.000 . 5.500 3.131 3.005 3.279 . 0 0 "[ . 1]" 1
268 2 12 DA H8 2 13 DT H6 4.000 . 5.000 4.943 4.719 5.071 0.071 4 0 "[ . 1]" 1
269 2 12 DA H8 2 13 DT M7 4.000 . 5.500 2.724 2.559 2.918 . 0 0 "[ . 1]" 1
270 2 13 DT H1' 2 13 DT H2' 4.000 . 5.000 3.038 3.030 3.042 . 0 0 "[ . 1]" 1
271 2 13 DT H1' 2 13 DT H2'' 2.500 . 2.900 2.372 2.356 2.381 . 0 0 "[ . 1]" 1
272 2 13 DT H1' 2 13 DT H6 3.000 . 4.000 3.719 3.682 3.735 . 0 0 "[ . 1]" 1
273 2 13 DT H1' 2 14 DT H6 3.000 . 4.000 4.011 3.914 4.087 0.087 6 0 "[ . 1]" 1
274 2 13 DT H1' 2 14 DT M7 4.000 . 5.500 3.840 3.585 3.977 . 0 0 "[ . 1]" 1
275 2 13 DT H2' 2 13 DT H6 2.500 . 2.900 2.385 2.155 2.671 . 0 0 "[ . 1]" 1
276 2 13 DT H2' 2 14 DT H6 3.000 . 4.000 3.422 3.003 3.992 . 0 0 "[ . 1]" 1
277 2 13 DT H2'' 2 13 DT H6 3.000 . 4.000 3.800 3.629 4.009 0.009 10 0 "[ . 1]" 1
278 2 13 DT H2'' 2 13 DT M7 4.000 . 5.500 5.098 5.035 5.181 . 0 0 "[ . 1]" 1
279 2 13 DT H2'' 2 14 DT H6 2.500 . 2.900 2.215 2.059 2.436 . 0 0 "[ . 1]" 1
280 2 13 DT H6 2 13 DT M7 4.000 . 5.500 2.346 2.329 2.364 . 0 0 "[ . 1]" 1
281 2 13 DT H6 2 14 DT M7 4.000 . 5.500 2.816 2.475 3.380 . 0 0 "[ . 1]" 1
282 2 13 DT M7 2 14 DT M7 4.000 . 5.000 2.764 2.252 3.400 . 0 0 "[ . 1]" 1
283 2 14 DT H1' 2 14 DT H2'' 2.500 . 2.900 2.365 2.353 2.381 . 0 0 "[ . 1]" 1
284 2 14 DT H1' 2 14 DT H6 3.000 . 4.000 3.725 3.692 3.740 . 0 0 "[ . 1]" 1
285 2 14 DT H2' 2 14 DT H6 2.500 . 2.900 2.005 1.843 2.146 . 0 0 "[ . 1]" 1
286 2 14 DT H2'' 2 14 DT M7 4.000 . 5.500 4.902 4.716 5.011 . 0 0 "[ . 1]" 1
287 2 14 DT H3' 2 14 DT H4' 3.000 . 4.000 2.813 2.735 2.895 . 0 0 "[ . 1]" 1
288 2 14 DT H6 2 14 DT M7 4.000 . 5.500 2.362 2.308 2.381 . 0 0 "[ . 1]" 1
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