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 |
|
|
375503 |
1f5h   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1f5h
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 202
_Distance_constraint_stats_list.Viol_count 735
_Distance_constraint_stats_list.Viol_total 1183.028
_Distance_constraint_stats_list.Viol_max 0.259
_Distance_constraint_stats_list.Viol_rms 0.0266
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0087
_Distance_constraint_stats_list.Viol_average_violations_only 0.0619
_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 G 4.032 0.143 14 0 "[ . 1 . 2 . ]"
1 2 C 5.942 0.143 14 0 "[ . 1 . 2 . ]"
1 3 A 1.907 0.114 14 0 "[ . 1 . 2 . ]"
1 4 G 0.342 0.102 23 0 "[ . 1 . 2 . ]"
1 5 G 1.491 0.102 23 0 "[ . 1 . 2 . ]"
1 6 C 1.294 0.059 24 0 "[ . 1 . 2 . ]"
1 7 G 2.184 0.105 4 0 "[ . 1 . 2 . ]"
1 8 U 5.629 0.105 4 0 "[ . 1 . 2 . ]"
1 9 G 8.881 0.144 9 0 "[ . 1 . 2 . ]"
1 10 C 5.496 0.144 9 0 "[ . 1 . 2 . ]"
2 1 G 4.128 0.130 24 0 "[ . 1 . 2 . ]"
2 2 C 5.830 0.130 24 0 "[ . 1 . 2 . ]"
2 3 A 1.599 0.073 4 0 "[ . 1 . 2 . ]"
2 4 G 0.000 0.000 . 0 "[ . 1 . 2 . ]"
2 5 G 1.208 0.052 2 0 "[ . 1 . 2 . ]"
2 6 C 1.436 0.067 17 0 "[ . 1 . 2 . ]"
2 7 G 2.093 0.102 22 0 "[ . 1 . 2 . ]"
2 8 U 5.492 0.102 22 0 "[ . 1 . 2 . ]"
2 9 G 8.988 0.259 25 0 "[ . 1 . 2 . ]"
2 10 C 5.647 0.144 21 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 G H1 2 10 C N3 . . 2.500 1.970 1.960 1.995 . 0 0 "[ . 1 . 2 . ]" 1
2 1 1 G H1' 1 1 G H2' . . 3.385 2.678 2.652 2.691 . 0 0 "[ . 1 . 2 . ]" 1
3 1 1 G H1' 1 1 G H3' . 2.239 4.158 3.756 3.740 3.779 . 0 0 "[ . 1 . 2 . ]" 1
4 1 1 G H1' 1 1 G H4' . 2.293 4.259 3.301 3.226 3.349 . 0 0 "[ . 1 . 2 . ]" 1
5 1 1 G H1' 1 1 G H8 . 2.590 4.809 3.790 3.746 3.831 . 0 0 "[ . 1 . 2 . ]" 1
6 1 1 G H1' 1 2 C H6 . 2.357 4.377 4.503 4.494 4.520 0.143 14 0 "[ . 1 . 2 . ]" 1
7 1 1 G H2' 1 1 G H8 . 2.129 3.953 3.979 3.901 4.026 0.073 14 0 "[ . 1 . 2 . ]" 1
8 1 1 G H2' 1 2 C H5 . 2.714 5.040 3.740 3.538 3.828 . 0 0 "[ . 1 . 2 . ]" 1
9 1 1 G H2' 1 2 C H6 . . 3.066 2.017 1.991 2.036 . 0 0 "[ . 1 . 2 . ]" 1
10 1 1 G H21 2 10 C O2 . . 2.500 1.856 1.844 1.906 . 0 0 "[ . 1 . 2 . ]" 1
11 1 1 G H3' 1 1 G H8 . 2.029 3.768 2.870 2.813 2.966 . 0 0 "[ . 1 . 2 . ]" 1
12 1 1 G H3' 1 2 C H5 . 2.197 4.080 3.616 3.139 3.796 . 0 0 "[ . 1 . 2 . ]" 1
13 1 1 G H3' 1 2 C H6 . . 3.430 3.106 2.911 3.297 . 0 0 "[ . 1 . 2 . ]" 1
14 1 1 G H4' 1 1 G H8 . 3.244 5.500 4.359 4.283 4.470 . 0 0 "[ . 1 . 2 . ]" 1
15 1 1 G O6 2 10 C H41 . . 2.500 1.953 1.932 1.964 . 0 0 "[ . 1 . 2 . ]" 1
16 1 2 C H1' 1 2 C H2' . . 3.359 2.731 2.706 2.750 . 0 0 "[ . 1 . 2 . ]" 1
17 1 2 C H1' 1 2 C H3' . 2.362 4.387 3.801 3.769 3.841 . 0 0 "[ . 1 . 2 . ]" 1
18 1 2 C H1' 1 2 C H6 . 2.394 4.446 3.630 3.617 3.651 . 0 0 "[ . 1 . 2 . ]" 1
19 1 2 C H1' 1 3 A H8 . 2.717 5.045 4.789 4.467 4.930 . 0 0 "[ . 1 . 2 . ]" 1
20 1 2 C H2' 1 2 C H6 . 2.051 3.809 3.845 3.817 3.868 0.059 20 0 "[ . 1 . 2 . ]" 1
21 1 2 C H2' 1 3 A H1' . 2.031 3.772 3.826 3.793 3.886 0.114 14 0 "[ . 1 . 2 . ]" 1
22 1 2 C H2' 1 3 A H8 . . 3.139 2.163 2.019 2.274 . 0 0 "[ . 1 . 2 . ]" 1
23 1 2 C H3' 1 2 C H6 . . 3.188 2.738 2.635 2.893 . 0 0 "[ . 1 . 2 . ]" 1
24 1 2 C H3' 1 3 A H8 . 2.353 4.369 3.076 2.676 3.198 . 0 0 "[ . 1 . 2 . ]" 1
25 1 2 C H4' 1 2 C H6 . 2.513 4.667 4.129 4.097 4.159 . 0 0 "[ . 1 . 2 . ]" 1
26 1 2 C H4' 1 3 A H8 . 3.035 5.500 5.443 5.252 5.526 0.026 22 0 "[ . 1 . 2 . ]" 1
27 1 2 C H41 2 9 G O6 . . 2.500 1.918 1.887 1.945 . 0 0 "[ . 1 . 2 . ]" 1
28 1 2 C H5 1 2 C H6 . . 3.190 2.414 2.408 2.418 . 0 0 "[ . 1 . 2 . ]" 1
29 1 2 C N3 2 9 G H1 . . 2.500 1.949 1.907 1.960 . 0 0 "[ . 1 . 2 . ]" 1
30 1 2 C O2 2 9 G H21 . . 2.500 1.865 1.843 1.880 . 0 0 "[ . 1 . 2 . ]" 1
31 1 3 A H1' 1 3 A H2' . . 3.488 2.750 2.728 2.804 . 0 0 "[ . 1 . 2 . ]" 1
32 1 3 A H1' 1 3 A H3' . 2.208 4.101 3.815 3.751 3.901 . 0 0 "[ . 1 . 2 . ]" 1
33 1 3 A H1' 1 3 A H8 . 2.611 4.849 3.809 3.739 3.848 . 0 0 "[ . 1 . 2 . ]" 1
34 1 3 A H2 1 4 G H8 . 2.503 4.649 3.592 3.224 4.714 0.065 14 0 "[ . 1 . 2 . ]" 1
35 1 3 A H2 2 9 G H1' . 2.229 4.140 3.707 3.388 4.144 0.004 14 0 "[ . 1 . 2 . ]" 1
36 1 3 A H3' 1 3 A H8 . . 3.649 3.034 2.852 3.597 . 0 0 "[ . 1 . 2 . ]" 1
37 1 3 A H61 2 8 U O4 . . 3.000 2.092 1.921 3.004 0.004 23 0 "[ . 1 . 2 . ]" 1
38 1 3 A N1 2 8 U H3 . . 3.000 1.978 1.923 2.044 . 0 0 "[ . 1 . 2 . ]" 1
39 1 4 G H1' 1 4 G H2' . . 5.500 2.781 2.734 2.907 . 0 0 "[ . 1 . 2 . ]" 1
40 1 4 G H1' 1 4 G H8 . . 5.500 2.694 2.563 2.949 . 0 0 "[ . 1 . 2 . ]" 1
41 1 4 G H2' 1 4 G H8 . . 3.517 2.995 2.540 3.404 . 0 0 "[ . 1 . 2 . ]" 1
42 1 4 G H2' 1 5 G H8 . . 3.248 2.414 2.141 2.720 . 0 0 "[ . 1 . 2 . ]" 1
43 1 4 G H8 1 5 G H1' . 2.700 5.014 4.089 3.274 5.116 0.102 23 0 "[ . 1 . 2 . ]" 1
44 1 5 G H1 2 6 C N3 . . 2.500 1.969 1.940 1.982 . 0 0 "[ . 1 . 2 . ]" 1
45 1 5 G H1' 1 5 G H2' . . 3.258 2.711 2.693 2.723 . 0 0 "[ . 1 . 2 . ]" 1
46 1 5 G H1' 1 5 G H3' . 2.172 4.034 3.804 3.778 3.813 . 0 0 "[ . 1 . 2 . ]" 1
47 1 5 G H1' 1 5 G H4' . . 3.500 3.337 3.304 3.394 . 0 0 "[ . 1 . 2 . ]" 1
48 1 5 G H1' 1 5 G H8 . 2.347 4.359 3.764 3.725 3.807 . 0 0 "[ . 1 . 2 . ]" 1
49 1 5 G H1' 1 6 C H6 . 2.516 4.673 4.721 4.707 4.732 0.059 24 0 "[ . 1 . 2 . ]" 1
50 1 5 G H2' 1 6 C H1' . 2.420 4.495 4.148 4.013 4.326 . 0 0 "[ . 1 . 2 . ]" 1
51 1 5 G H2' 1 6 C H5 . 2.101 3.901 3.757 3.721 3.859 . 0 0 "[ . 1 . 2 . ]" 1
52 1 5 G H2' 1 6 C H6 . . 5.500 2.153 2.118 2.180 . 0 0 "[ . 1 . 2 . ]" 1
53 1 5 G H21 2 6 C O2 . . 2.500 1.874 1.820 1.903 . 0 0 "[ . 1 . 2 . ]" 1
54 1 5 G H3' 1 5 G H8 . 2.051 3.809 3.150 2.974 3.294 . 0 0 "[ . 1 . 2 . ]" 1
55 1 5 G H3' 1 6 C H6 . . 3.372 3.282 3.198 3.391 0.019 20 0 "[ . 1 . 2 . ]" 1
56 1 5 G H4' 1 5 G H8 . . 5.500 4.448 4.419 4.480 . 0 0 "[ . 1 . 2 . ]" 1
57 1 5 G O6 2 6 C H41 . . 2.500 1.954 1.925 1.990 . 0 0 "[ . 1 . 2 . ]" 1
58 1 6 C H1' 1 6 C H2' . . 3.660 2.761 2.748 2.786 . 0 0 "[ . 1 . 2 . ]" 1
59 1 6 C H1' 1 6 C H3' . 2.080 3.862 3.833 3.822 3.850 . 0 0 "[ . 1 . 2 . ]" 1
60 1 6 C H1' 1 6 C H4' . 2.193 4.073 3.243 3.196 3.273 . 0 0 "[ . 1 . 2 . ]" 1
61 1 6 C H1' 1 6 C H6 . 2.498 4.640 3.637 3.618 3.656 . 0 0 "[ . 1 . 2 . ]" 1
62 1 6 C H1' 1 7 G H8 . 3.343 5.500 4.952 4.895 5.020 . 0 0 "[ . 1 . 2 . ]" 1
63 1 6 C H2' 1 7 G H1' . 3.500 999.000 3.761 3.581 3.924 . 0 0 "[ . 1 . 2 . ]" 1
64 1 6 C H2' 1 7 G H8 . 2.052 3.811 2.284 2.226 2.387 . 0 0 "[ . 1 . 2 . ]" 1
65 1 6 C H3' 1 6 C H5 . . 5.500 4.850 4.801 4.970 . 0 0 "[ . 1 . 2 . ]" 1
66 1 6 C H3' 1 6 C H6 . . 5.500 2.916 2.854 3.007 . 0 0 "[ . 1 . 2 . ]" 1
67 1 6 C H41 2 5 G O6 . . 2.500 1.950 1.924 1.982 . 0 0 "[ . 1 . 2 . ]" 1
68 1 6 C N3 2 5 G H1 . . 2.500 1.974 1.950 1.986 . 0 0 "[ . 1 . 2 . ]" 1
69 1 6 C O2 2 5 G H21 . . 2.500 1.886 1.857 1.908 . 0 0 "[ . 1 . 2 . ]" 1
70 1 7 G H1' 1 7 G H2' . . 3.258 2.712 2.703 2.720 . 0 0 "[ . 1 . 2 . ]" 1
71 1 7 G H1' 1 8 U H6 . 3.098 5.500 5.013 4.944 5.140 . 0 0 "[ . 1 . 2 . ]" 1
72 1 7 G H2' 1 8 U H1' . 2.094 3.890 3.974 3.934 3.995 0.105 4 0 "[ . 1 . 2 . ]" 1
73 1 7 G H2' 1 8 U H5 . . 5.500 3.630 3.438 3.818 . 0 0 "[ . 1 . 2 . ]" 1
74 1 7 G H2' 1 8 U H6 . . 5.500 2.376 2.332 2.436 . 0 0 "[ . 1 . 2 . ]" 1
75 1 7 G H3' 1 7 G H8 . . 5.500 2.817 2.617 3.215 . 0 0 "[ . 1 . 2 . ]" 1
76 1 8 U H1' 1 8 U H2' . . 3.633 2.716 2.712 2.722 . 0 0 "[ . 1 . 2 . ]" 1
77 1 8 U H1' 1 8 U H3' . 2.098 3.897 3.753 3.745 3.767 . 0 0 "[ . 1 . 2 . ]" 1
78 1 8 U H1' 1 8 U H6 . 2.317 4.304 3.688 3.658 3.721 . 0 0 "[ . 1 . 2 . ]" 1
79 1 8 U H1' 1 9 G H8 . 2.408 4.471 4.545 4.535 4.551 0.080 6 0 "[ . 1 . 2 . ]" 1
80 1 8 U H2' 1 8 U H6 . . 3.660 3.638 3.552 3.686 0.026 2 0 "[ . 1 . 2 . ]" 1
81 1 8 U H2' 1 9 G H8 . . 5.500 1.971 1.959 1.991 . 0 0 "[ . 1 . 2 . ]" 1
82 1 8 U H3 2 3 A N1 . . 3.000 1.974 1.910 2.033 . 0 0 "[ . 1 . 2 . ]" 1
83 1 8 U H3' 1 8 U H5 . 2.304 4.279 4.328 4.307 4.344 0.065 13 0 "[ . 1 . 2 . ]" 1
84 1 8 U H3' 1 8 U H6 . . 5.500 2.353 2.264 2.410 . 0 0 "[ . 1 . 2 . ]" 1
85 1 8 U H3' 1 9 G H8 . . 3.315 3.291 3.180 3.324 0.009 21 0 "[ . 1 . 2 . ]" 1
86 1 8 U O4 2 3 A H61 . . 3.000 1.951 1.774 2.011 0.026 20 0 "[ . 1 . 2 . ]" 1
87 1 9 G H1 2 2 C N3 . . 2.500 1.954 1.934 2.021 . 0 0 "[ . 1 . 2 . ]" 1
88 1 9 G H1' 1 9 G H2' . . 3.186 2.658 2.654 2.669 . 0 0 "[ . 1 . 2 . ]" 1
89 1 9 G H1' 1 9 G H3' . 2.166 4.022 3.785 3.778 3.790 . 0 0 "[ . 1 . 2 . ]" 1
90 1 9 G H1' 1 9 G H4' . . 5.500 3.371 3.354 3.382 . 0 0 "[ . 1 . 2 . ]" 1
91 1 9 G H1' 1 9 G H8 . 2.449 4.547 3.734 3.725 3.751 . 0 0 "[ . 1 . 2 . ]" 1
92 1 9 G H1' 1 10 C H6 . 2.290 4.253 4.393 4.369 4.397 0.144 9 0 "[ . 1 . 2 . ]" 1
93 1 9 G H1' 2 3 A H2 . 2.229 4.140 3.617 3.341 3.762 . 0 0 "[ . 1 . 2 . ]" 1
94 1 9 G H2' 1 9 G H8 . 2.348 4.361 4.037 3.985 4.064 . 0 0 "[ . 1 . 2 . ]" 1
95 1 9 G H2' 1 10 C H5 . 2.478 4.602 3.765 3.674 3.795 . 0 0 "[ . 1 . 2 . ]" 1
96 1 9 G H2' 1 10 C H6 . . 5.500 1.992 1.980 2.008 . 0 0 "[ . 1 . 2 . ]" 1
97 1 9 G H21 2 2 C O2 . . 2.500 1.864 1.820 1.883 . 0 0 "[ . 1 . 2 . ]" 1
98 1 9 G H3' 1 9 G H8 . . 5.500 2.857 2.763 2.908 . 0 0 "[ . 1 . 2 . ]" 1
99 1 9 G H3' 1 10 C H6 . 2.234 4.148 3.030 2.919 3.305 . 0 0 "[ . 1 . 2 . ]" 1
100 1 9 G H4' 1 9 G H8 . 2.178 4.046 4.172 4.167 4.176 0.130 21 0 "[ . 1 . 2 . ]" 1
101 1 9 G O6 2 2 C H41 . . 2.500 1.926 1.886 2.106 . 0 0 "[ . 1 . 2 . ]" 1
102 1 10 C H1' 1 10 C H2' . . 3.239 2.774 2.768 2.790 . 0 0 "[ . 1 . 2 . ]" 1
103 1 10 C H1' 1 10 C H3' . 2.271 4.218 3.797 3.783 3.827 . 0 0 "[ . 1 . 2 . ]" 1
104 1 10 C H1' 1 10 C H4' . 2.169 4.029 3.226 3.187 3.240 . 0 0 "[ . 1 . 2 . ]" 1
105 1 10 C H1' 1 10 C H6 . 2.338 4.342 3.629 3.605 3.642 . 0 0 "[ . 1 . 2 . ]" 1
106 1 10 C H2' 1 10 C H5 . 2.763 5.131 5.143 5.135 5.149 0.018 24 0 "[ . 1 . 2 . ]" 1
107 1 10 C H2' 1 10 C H6 . 2.389 4.438 3.803 3.794 3.843 . 0 0 "[ . 1 . 2 . ]" 1
108 1 10 C H3' 1 10 C H5 . 2.700 5.014 4.477 4.425 4.591 . 0 0 "[ . 1 . 2 . ]" 1
109 1 10 C H3' 1 10 C H6 . . 3.347 2.741 2.684 2.849 . 0 0 "[ . 1 . 2 . ]" 1
110 1 10 C H4' 1 10 C H6 . 2.183 4.055 4.113 4.106 4.129 0.074 24 0 "[ . 1 . 2 . ]" 1
111 1 10 C H41 2 1 G O6 . . 2.500 1.956 1.936 2.012 . 0 0 "[ . 1 . 2 . ]" 1
112 1 10 C N3 2 1 G H1 . . 2.500 1.970 1.958 1.979 . 0 0 "[ . 1 . 2 . ]" 1
113 1 10 C O2 2 1 G H21 . . 3.000 1.854 1.763 1.995 0.037 18 0 "[ . 1 . 2 . ]" 1
114 2 1 G H1' 2 1 G H2' . . 3.385 2.677 2.672 2.680 . 0 0 "[ . 1 . 2 . ]" 1
115 2 1 G H1' 2 1 G H3' . 2.239 4.158 3.750 3.735 3.776 . 0 0 "[ . 1 . 2 . ]" 1
116 2 1 G H1' 2 1 G H4' . 2.293 4.259 3.317 3.308 3.332 . 0 0 "[ . 1 . 2 . ]" 1
117 2 1 G H1' 2 1 G H8 . 2.590 4.809 3.786 3.775 3.808 . 0 0 "[ . 1 . 2 . ]" 1
118 2 1 G H1' 2 2 C H6 . 2.357 4.377 4.501 4.491 4.507 0.130 24 0 "[ . 1 . 2 . ]" 1
119 2 1 G H2' 2 1 G H8 . 2.129 3.953 3.986 3.967 3.997 0.044 1 0 "[ . 1 . 2 . ]" 1
120 2 1 G H2' 2 2 C H5 . 2.714 5.040 3.777 3.700 3.806 . 0 0 "[ . 1 . 2 . ]" 1
121 2 1 G H2' 2 2 C H6 . . 3.066 2.029 2.004 2.041 . 0 0 "[ . 1 . 2 . ]" 1
122 2 1 G H3' 2 1 G H8 . 2.029 3.768 2.861 2.791 2.908 . 0 0 "[ . 1 . 2 . ]" 1
123 2 1 G H3' 2 2 C H5 . 2.197 4.080 3.637 3.583 3.796 . 0 0 "[ . 1 . 2 . ]" 1
124 2 1 G H3' 2 2 C H6 . . 3.430 3.088 3.036 3.274 . 0 0 "[ . 1 . 2 . ]" 1
125 2 1 G H4' 2 1 G H8 . 3.244 5.500 4.339 4.318 4.354 . 0 0 "[ . 1 . 2 . ]" 1
126 2 2 C H1' 2 2 C H2' . . 3.359 2.731 2.708 2.743 . 0 0 "[ . 1 . 2 . ]" 1
127 2 2 C H1' 2 2 C H3' . 2.362 4.387 3.790 3.759 3.804 . 0 0 "[ . 1 . 2 . ]" 1
128 2 2 C H1' 2 2 C H6 . 2.394 4.446 3.627 3.614 3.641 . 0 0 "[ . 1 . 2 . ]" 1
129 2 2 C H1' 2 3 A H8 . 2.717 5.045 4.793 4.594 4.894 . 0 0 "[ . 1 . 2 . ]" 1
130 2 2 C H2' 2 2 C H6 . 2.051 3.809 3.848 3.828 3.865 0.056 15 0 "[ . 1 . 2 . ]" 1
131 2 2 C H2' 2 3 A H1' . 2.031 3.772 3.817 3.784 3.845 0.073 4 0 "[ . 1 . 2 . ]" 1
132 2 2 C H2' 2 3 A H8 . . 3.139 2.157 2.004 2.227 . 0 0 "[ . 1 . 2 . ]" 1
133 2 2 C H3' 2 2 C H6 . . 3.188 2.713 2.587 2.761 . 0 0 "[ . 1 . 2 . ]" 1
134 2 2 C H3' 2 3 A H8 . 2.353 4.369 3.109 2.914 3.235 . 0 0 "[ . 1 . 2 . ]" 1
135 2 2 C H4' 2 2 C H6 . 2.513 4.667 4.127 4.101 4.149 . 0 0 "[ . 1 . 2 . ]" 1
136 2 2 C H4' 2 3 A H8 . 3.035 5.500 5.444 5.245 5.526 0.026 5 0 "[ . 1 . 2 . ]" 1
137 2 2 C H5 2 2 C H6 . . 3.190 2.415 2.410 2.418 . 0 0 "[ . 1 . 2 . ]" 1
138 2 3 A H1' 2 3 A H2' . . 3.488 2.743 2.719 2.763 . 0 0 "[ . 1 . 2 . ]" 1
139 2 3 A H1' 2 3 A H3' . 2.208 4.101 3.810 3.787 3.866 . 0 0 "[ . 1 . 2 . ]" 1
140 2 3 A H1' 2 3 A H8 . 2.611 4.849 3.801 3.728 3.834 . 0 0 "[ . 1 . 2 . ]" 1
141 2 3 A H2 2 4 G H8 . 2.503 4.649 3.416 3.225 3.807 . 0 0 "[ . 1 . 2 . ]" 1
142 2 3 A H3' 2 3 A H8 . . 3.649 3.029 2.825 3.442 . 0 0 "[ . 1 . 2 . ]" 1
143 2 4 G H1' 2 4 G H2' . . 5.500 2.772 2.733 2.809 . 0 0 "[ . 1 . 2 . ]" 1
144 2 4 G H1' 2 4 G H8 . . 5.500 2.742 2.606 2.916 . 0 0 "[ . 1 . 2 . ]" 1
145 2 4 G H2' 2 4 G H8 . . 3.517 2.881 2.499 3.255 . 0 0 "[ . 1 . 2 . ]" 1
146 2 4 G H2' 2 5 G H8 . . 3.248 2.595 2.228 2.894 . 0 0 "[ . 1 . 2 . ]" 1
147 2 4 G H8 2 5 G H1' . 2.700 5.014 3.697 3.264 4.216 . 0 0 "[ . 1 . 2 . ]" 1
148 2 5 G H1' 2 5 G H2' . . 3.258 2.721 2.716 2.732 . 0 0 "[ . 1 . 2 . ]" 1
149 2 5 G H1' 2 5 G H3' . 2.172 4.034 3.800 3.792 3.808 . 0 0 "[ . 1 . 2 . ]" 1
150 2 5 G H1' 2 5 G H4' . . 3.500 3.288 3.252 3.316 . 0 0 "[ . 1 . 2 . ]" 1
151 2 5 G H1' 2 5 G H8 . 2.347 4.359 3.755 3.736 3.796 . 0 0 "[ . 1 . 2 . ]" 1
152 2 5 G H1' 2 6 C H6 . 2.516 4.673 4.719 4.707 4.725 0.052 2 0 "[ . 1 . 2 . ]" 1
153 2 5 G H2' 2 6 C H1' . 2.420 4.495 4.086 3.997 4.166 . 0 0 "[ . 1 . 2 . ]" 1
154 2 5 G H2' 2 6 C H5 . 2.101 3.901 3.779 3.716 3.865 . 0 0 "[ . 1 . 2 . ]" 1
155 2 5 G H2' 2 6 C H6 . . 5.500 2.147 2.111 2.185 . 0 0 "[ . 1 . 2 . ]" 1
156 2 5 G H3' 2 5 G H8 . 2.051 3.809 3.152 2.997 3.231 . 0 0 "[ . 1 . 2 . ]" 1
157 2 5 G H3' 2 6 C H6 . . 3.372 3.243 3.149 3.318 . 0 0 "[ . 1 . 2 . ]" 1
158 2 5 G H4' 2 5 G H8 . . 5.500 4.453 4.429 4.481 . 0 0 "[ . 1 . 2 . ]" 1
159 2 6 C H1' 2 6 C H2' . . 3.660 2.755 2.722 2.776 . 0 0 "[ . 1 . 2 . ]" 1
160 2 6 C H1' 2 6 C H3' . 2.080 3.862 3.816 3.750 3.825 . 0 0 "[ . 1 . 2 . ]" 1
161 2 6 C H1' 2 6 C H4' . 2.193 4.073 3.237 3.203 3.321 . 0 0 "[ . 1 . 2 . ]" 1
162 2 6 C H1' 2 6 C H6 . 2.498 4.640 3.634 3.607 3.650 . 0 0 "[ . 1 . 2 . ]" 1
163 2 6 C H1' 2 7 G H8 . 3.343 5.500 5.047 4.871 5.567 0.067 17 0 "[ . 1 . 2 . ]" 1
164 2 6 C H2' 2 7 G H1' . 3.500 999.000 3.773 3.461 4.304 0.039 17 0 "[ . 1 . 2 . ]" 1
165 2 6 C H2' 2 7 G H8 . 2.052 3.811 2.504 2.231 3.773 . 0 0 "[ . 1 . 2 . ]" 1
166 2 6 C H3' 2 6 C H5 . . 5.500 4.804 4.684 4.883 . 0 0 "[ . 1 . 2 . ]" 1
167 2 6 C H3' 2 6 C H6 . . 5.500 2.885 2.825 2.963 . 0 0 "[ . 1 . 2 . ]" 1
168 2 7 G H1' 2 7 G H2' . . 3.258 2.729 2.701 2.848 . 0 0 "[ . 1 . 2 . ]" 1
169 2 7 G H1' 2 8 U H6 . 3.098 5.500 5.027 4.933 5.316 . 0 0 "[ . 1 . 2 . ]" 1
170 2 7 G H2' 2 8 U H1' . 2.094 3.890 3.962 3.920 3.992 0.102 22 0 "[ . 1 . 2 . ]" 1
171 2 7 G H2' 2 8 U H5 . . 5.500 3.754 3.427 4.430 . 0 0 "[ . 1 . 2 . ]" 1
172 2 7 G H2' 2 8 U H6 . . 5.500 2.396 2.324 2.866 . 0 0 "[ . 1 . 2 . ]" 1
173 2 7 G H3' 2 7 G H8 . . 5.500 2.922 2.654 3.929 . 0 0 "[ . 1 . 2 . ]" 1
174 2 8 U H1' 2 8 U H2' . . 3.633 2.718 2.702 2.744 . 0 0 "[ . 1 . 2 . ]" 1
175 2 8 U H1' 2 8 U H3' . 2.098 3.897 3.748 3.725 3.778 . 0 0 "[ . 1 . 2 . ]" 1
176 2 8 U H1' 2 8 U H6 . 2.317 4.304 3.679 3.648 3.715 . 0 0 "[ . 1 . 2 . ]" 1
177 2 8 U H1' 2 9 G H8 . 2.408 4.471 4.542 4.494 4.560 0.089 9 0 "[ . 1 . 2 . ]" 1
178 2 8 U H2' 2 8 U H6 . . 3.660 3.662 3.583 3.699 0.039 24 0 "[ . 1 . 2 . ]" 1
179 2 8 U H2' 2 9 G H8 . . 5.500 1.973 1.950 2.040 . 0 0 "[ . 1 . 2 . ]" 1
180 2 8 U H3' 2 8 U H5 . 2.304 4.279 4.327 4.304 4.344 0.065 24 0 "[ . 1 . 2 . ]" 1
181 2 8 U H3' 2 8 U H6 . . 5.500 2.366 2.271 2.427 . 0 0 "[ . 1 . 2 . ]" 1
182 2 8 U H3' 2 9 G H8 . . 3.315 3.292 3.169 3.360 0.045 3 0 "[ . 1 . 2 . ]" 1
183 2 9 G H1' 2 9 G H2' . . 3.186 2.647 2.333 2.671 . 0 0 "[ . 1 . 2 . ]" 1
184 2 9 G H1' 2 9 G H3' . 2.166 4.022 3.778 3.749 3.903 . 0 0 "[ . 1 . 2 . ]" 1
185 2 9 G H1' 2 9 G H4' . . 5.500 3.345 2.966 3.382 . 0 0 "[ . 1 . 2 . ]" 1
186 2 9 G H1' 2 9 G H8 . 2.449 4.547 3.729 3.709 3.759 . 0 0 "[ . 1 . 2 . ]" 1
187 2 9 G H1' 2 10 C H6 . 2.290 4.253 4.378 4.057 4.397 0.144 21 0 "[ . 1 . 2 . ]" 1
188 2 9 G H2' 2 9 G H8 . 2.348 4.361 4.065 3.985 4.327 . 0 0 "[ . 1 . 2 . ]" 1
189 2 9 G H2' 2 10 C H5 . 2.478 4.602 3.794 3.770 3.829 . 0 0 "[ . 1 . 2 . ]" 1
190 2 9 G H2' 2 10 C H6 . . 5.500 2.005 1.981 2.151 . 0 0 "[ . 1 . 2 . ]" 1
191 2 9 G H3' 2 9 G H8 . . 5.500 2.897 2.737 4.220 . 0 0 "[ . 1 . 2 . ]" 1
192 2 9 G H3' 2 10 C H6 . 2.234 4.148 3.039 2.883 4.222 0.074 25 0 "[ . 1 . 2 . ]" 1
193 2 9 G H4' 2 9 G H8 . 2.178 4.046 4.180 4.171 4.305 0.259 25 0 "[ . 1 . 2 . ]" 1
194 2 10 C H1' 2 10 C H2' . . 3.239 2.776 2.760 2.842 . 0 0 "[ . 1 . 2 . ]" 1
195 2 10 C H1' 2 10 C H3' . 2.271 4.218 3.801 3.784 3.829 . 0 0 "[ . 1 . 2 . ]" 1
196 2 10 C H1' 2 10 C H4' . 2.169 4.029 3.233 2.886 3.267 . 0 0 "[ . 1 . 2 . ]" 1
197 2 10 C H1' 2 10 C H6 . 2.338 4.342 3.624 3.601 3.667 . 0 0 "[ . 1 . 2 . ]" 1
198 2 10 C H2' 2 10 C H5 . 2.763 5.131 5.148 4.972 5.166 0.035 14 0 "[ . 1 . 2 . ]" 1
199 2 10 C H2' 2 10 C H6 . 2.389 4.438 3.805 3.365 3.879 . 0 0 "[ . 1 . 2 . ]" 1
200 2 10 C H3' 2 10 C H5 . 2.700 5.014 4.497 4.413 4.658 . 0 0 "[ . 1 . 2 . ]" 1
201 2 10 C H3' 2 10 C H6 . . 3.347 2.764 2.491 2.870 . 0 0 "[ . 1 . 2 . ]" 1
202 2 10 C H4' 2 10 C H6 . 2.183 4.055 4.114 4.101 4.172 0.117 25 0 "[ . 1 . 2 . ]" 1
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