Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
437866 | 2k3z RC | 15780 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k3z
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 286
_Distance_constraint_stats_list.Viol_count 400
_Distance_constraint_stats_list.Viol_total 220.452
_Distance_constraint_stats_list.Viol_max 0.433
_Distance_constraint_stats_list.Viol_rms 0.0275
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0077
_Distance_constraint_stats_list.Viol_average_violations_only 0.0551
_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 1.522 0.123 2 0 "[ . 1]"
1 2 U 4.369 0.209 1 0 "[ . 1]"
1 3 C 2.057 0.128 7 0 "[ . 1]"
1 4 G 4.195 0.203 9 0 "[ . 1]"
1 5 A 2.479 0.194 5 0 "[ . 1]"
1 6 G 3.649 0.194 5 0 "[ . 1]"
1 7 C 4.256 0.433 8 0 "[ . 1]"
1 8 U 3.205 0.433 8 0 "[ . 1]"
1 9 G 0.472 0.054 2 0 "[ . 1]"
2 1 C 0.384 0.046 6 0 "[ . 1]"
2 2 A 1.387 0.095 10 0 "[ . 1]"
2 3 G 1.503 0.099 1 0 "[ . 1]"
2 4 C 1.042 0.314 4 0 "[ . 1]"
2 5 C 2.025 0.111 10 0 "[ . 1]"
2 6 G 0.902 0.091 9 0 "[ . 1]"
2 7 A 1.808 0.130 3 0 "[ . 1]"
2 8 C 0.249 0.038 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 G H1' 1 1 G H2' 2.621 2.228 3.407 2.812 2.782 2.874 . 0 0 "[ . 1]" 1
2 1 1 G H1' 1 1 G H3' 3.581 3.044 4.655 3.872 3.849 3.909 . 0 0 "[ . 1]" 1
3 1 1 G H1' 1 1 G H4' 3.414 2.902 4.438 3.346 3.129 3.454 . 0 0 "[ . 1]" 1
4 1 1 G H1' 1 1 G H5' 4.442 3.776 5.774 4.662 4.470 4.792 . 0 0 "[ . 1]" 1
5 1 1 G H1' 1 1 G H5'' 1.800 . 6.500 5.160 5.060 5.200 . 0 0 "[ . 1]" 1
6 1 1 G H1' 1 2 U H5 5.317 4.519 6.912 5.366 4.870 5.717 . 0 0 "[ . 1]" 1
7 1 1 G H1' 1 2 U H6 3.460 2.941 4.498 4.593 4.563 4.621 0.123 2 0 "[ . 1]" 1
8 1 1 G H2' 1 1 G H5'' 4.947 4.205 6.431 4.925 4.763 5.078 . 0 0 "[ . 1]" 1
9 1 1 G H2' 1 2 U H5 3.338 2.837 4.339 3.436 2.837 3.944 . 0 0 "[ . 1]" 1
10 1 1 G H2' 1 2 U H6 2.315 . 3.009 1.945 1.890 2.060 0.078 5 0 "[ . 1]" 1
11 1 1 G H3' 1 1 G H5' 3.225 2.741 4.192 3.722 3.668 3.746 . 0 0 "[ . 1]" 1
12 1 1 G H3' 1 1 G H5'' 2.881 2.449 3.745 2.873 2.622 3.129 . 0 0 "[ . 1]" 1
13 1 1 G H3' 1 2 U H5 3.238 2.752 4.209 3.459 2.820 3.918 . 0 0 "[ . 1]" 1
14 1 1 G H3' 1 2 U H6 3.035 2.580 3.945 3.149 2.824 3.589 . 0 0 "[ . 1]" 1
15 1 1 G H4' 1 1 G H5' 2.479 2.107 3.223 2.417 2.304 2.544 . 0 0 "[ . 1]" 1
16 1 1 G H4' 1 1 G H5'' 2.325 . 3.022 2.437 2.319 2.569 . 0 0 "[ . 1]" 1
17 1 1 G H5' 1 1 G H8 4.484 3.811 5.829 3.829 3.761 4.043 0.050 6 0 "[ . 1]" 1
18 1 1 G H5'' 1 1 G H8 4.101 3.486 5.331 4.298 3.918 4.923 . 0 0 "[ . 1]" 1
19 1 2 U H1' 1 2 U H2' 2.594 2.205 3.372 2.837 2.814 2.866 . 0 0 "[ . 1]" 1
20 1 2 U H1' 1 2 U H3' 3.868 3.288 5.028 3.889 3.858 3.910 . 0 0 "[ . 1]" 1
21 1 2 U H1' 1 2 U H4' 3.379 2.872 4.393 3.278 3.137 3.409 . 0 0 "[ . 1]" 1
22 1 2 U H1' 1 2 U H5 1.800 . 6.500 5.311 5.294 5.336 . 0 0 "[ . 1]" 1
23 1 2 U H1' 1 2 U H5'' 4.576 3.890 5.949 5.135 5.093 5.181 . 0 0 "[ . 1]" 1
24 1 2 U H1' 1 2 U H6 3.388 2.880 4.405 3.574 3.546 3.610 . 0 0 "[ . 1]" 1
25 1 2 U H1' 1 3 C H6 3.741 3.180 4.863 4.566 4.412 4.664 . 0 0 "[ . 1]" 1
26 1 2 U H2' 1 2 U H6 3.197 2.717 4.156 3.773 3.654 3.865 . 0 0 "[ . 1]" 1
27 1 2 U H2' 1 3 C H1' 3.715 3.158 4.830 3.519 3.154 4.338 0.004 2 0 "[ . 1]" 1
28 1 2 U H2' 1 3 C H5 3.947 3.355 5.131 3.950 3.843 4.005 . 0 0 "[ . 1]" 1
29 1 2 U H2' 1 3 C H6 2.374 2.018 3.086 1.997 1.958 2.066 0.060 7 0 "[ . 1]" 1
30 1 2 U H3 2 6 G H1 3.400 . 6.000 4.173 3.895 5.304 . 0 0 "[ . 1]" 1
31 1 2 U H3' 1 2 U H5 5.940 5.049 7.722 4.887 4.840 4.957 0.209 1 0 "[ . 1]" 1
32 1 2 U H3' 1 2 U H6 2.775 2.359 3.608 2.935 2.860 3.012 . 0 0 "[ . 1]" 1
33 1 2 U H3' 1 3 C H6 2.882 2.450 3.747 3.006 2.785 3.391 . 0 0 "[ . 1]" 1
34 1 2 U H4' 1 2 U H6 3.248 2.761 4.222 4.120 4.033 4.209 . 0 0 "[ . 1]" 1
35 1 2 U H5 1 2 U H6 2.420 2.057 3.146 2.416 2.412 2.419 . 0 0 "[ . 1]" 1
36 1 2 U H5 1 3 C H5 3.602 3.062 4.683 3.482 3.059 3.699 0.003 6 0 "[ . 1]" 1
37 1 2 U H5 1 3 C H6 5.265 4.475 6.844 5.025 4.829 5.150 . 0 0 "[ . 1]" 1
38 1 2 U H5' 1 2 U H6 2.888 2.455 3.755 3.640 3.224 3.798 0.043 3 0 "[ . 1]" 1
39 1 2 U H6 1 3 C H5 4.169 3.544 5.420 3.877 3.697 4.039 . 0 0 "[ . 1]" 1
40 1 2 U H6 1 3 C H6 3.187 2.709 4.143 4.247 4.208 4.271 0.128 7 0 "[ . 1]" 1
41 1 3 C H1' 1 3 C H2' 2.622 2.229 3.409 2.876 2.865 2.885 . 0 0 "[ . 1]" 1
42 1 3 C H1' 1 3 C H3' 3.636 3.091 4.727 3.871 3.849 3.900 . 0 0 "[ . 1]" 1
43 1 3 C H1' 1 3 C H4' 3.427 2.913 4.455 3.061 3.027 3.108 . 0 0 "[ . 1]" 1
44 1 3 C H1' 1 3 C H5 1.800 . 6.500 5.290 5.258 5.325 . 0 0 "[ . 1]" 1
45 1 3 C H1' 1 3 C H6 2.991 2.542 3.888 3.533 3.489 3.583 . 0 0 "[ . 1]" 1
46 1 3 C H1' 1 4 G H8 4.972 4.126 6.564 4.993 4.927 5.080 . 0 0 "[ . 1]" 1
47 1 3 C H2' 1 3 C H6 3.190 2.711 4.147 3.816 3.649 3.926 . 0 0 "[ . 1]" 1
48 1 3 C H2' 1 4 G H1' 4.851 4.023 6.406 4.665 4.407 5.039 . 0 0 "[ . 1]" 1
49 1 3 C H2' 1 4 G H8 2.740 2.229 3.662 2.184 2.136 2.216 0.093 7 0 "[ . 1]" 1
50 1 3 C H3' 1 3 C H5 4.043 3.437 5.256 5.078 4.934 5.149 . 0 0 "[ . 1]" 1
51 1 3 C H3' 1 3 C H6 2.434 2.069 3.164 3.157 3.017 3.240 0.076 7 0 "[ . 1]" 1
52 1 3 C H3' 1 4 G H8 3.699 3.044 4.909 3.499 3.245 3.788 . 0 0 "[ . 1]" 1
53 1 3 C H5 1 3 C H6 2.439 2.073 3.171 2.439 2.438 2.441 . 0 0 "[ . 1]" 1
54 1 3 C H5' 1 3 C H6 3.294 2.800 4.282 4.004 3.571 4.267 . 0 0 "[ . 1]" 1
55 1 3 C H5'' 1 3 C H6 4.599 3.909 5.979 4.499 4.230 4.714 . 0 0 "[ . 1]" 1
56 1 3 C H6 1 4 G H8 4.675 3.874 6.177 5.258 5.050 5.520 . 0 0 "[ . 1]" 1
57 1 4 G H1 1 6 G H1 3.200 . 6.000 3.917 3.505 4.297 . 0 0 "[ . 1]" 1
58 1 4 G H1' 1 4 G H2' 2.619 2.126 3.505 3.068 3.064 3.070 . 0 0 "[ . 1]" 1
59 1 4 G H1' 1 4 G H3' 3.460 2.841 4.598 3.830 3.809 3.860 . 0 0 "[ . 1]" 1
60 1 4 G H1' 1 4 G H5' 1.800 . 6.500 4.696 4.634 4.785 . 0 0 "[ . 1]" 1
61 1 4 G H1' 1 4 G H5'' 1.800 . 6.500 4.904 4.865 4.947 . 0 0 "[ . 1]" 1
62 1 4 G H1' 1 4 G H8 3.846 3.169 5.100 3.819 3.790 3.840 . 0 0 "[ . 1]" 1
63 1 4 G H1' 1 5 A H8 4.500 4.500 6.500 4.365 4.319 4.405 0.181 9 0 "[ . 1]" 1
64 1 4 G H1' 1 6 G H8 4.000 3.500 5.000 5.076 5.030 5.125 0.125 9 0 "[ . 1]" 1
65 1 4 G H2' 1 4 G H3' 2.202 . 2.963 2.391 2.359 2.416 . 0 0 "[ . 1]" 1
66 1 4 G H2' 1 4 G H8 3.000 2.400 4.500 2.673 2.508 2.909 . 0 0 "[ . 1]" 1
67 1 4 G H2' 1 6 G H8 4.000 4.000 6.000 5.047 4.383 5.708 . 0 0 "[ . 1]" 1
68 1 4 G H3' 1 4 G H8 3.236 2.651 4.307 4.470 4.443 4.510 0.203 9 0 "[ . 1]" 1
69 1 4 G H5' 1 4 G H8 3.326 2.727 4.424 4.095 3.858 4.352 . 0 0 "[ . 1]" 1
70 1 4 G H5'' 1 4 G H8 4.539 3.758 6.001 4.458 4.253 4.589 . 0 0 "[ . 1]" 1
71 1 5 A H1' 1 5 A H2 4.728 3.719 6.300 4.651 4.550 4.803 . 0 0 "[ . 1]" 1
72 1 5 A H1' 1 5 A H2' 2.789 2.271 3.726 2.903 2.857 2.928 . 0 0 "[ . 1]" 1
73 1 5 A H1' 1 5 A H3' 3.725 2.866 5.143 3.875 3.828 3.898 . 0 0 "[ . 1]" 1
74 1 5 A H1' 1 5 A H4' 3.254 2.466 4.530 2.949 2.865 3.076 . 0 0 "[ . 1]" 1
75 1 5 A H1' 1 5 A H5' 4.000 4.000 6.000 4.384 4.356 4.431 . 0 0 "[ . 1]" 1
76 1 5 A H1' 1 5 A H5'' 4.000 4.000 6.000 4.855 4.738 4.992 . 0 0 "[ . 1]" 1
77 1 5 A H1' 1 5 A H8 3.895 3.011 5.363 3.770 3.668 3.847 . 0 0 "[ . 1]" 1
78 1 5 A H1' 1 6 G H8 4.500 4.500 6.500 5.744 5.289 6.138 . 0 0 "[ . 1]" 1
79 1 5 A H2 1 6 G H1' 4.650 4.153 6.000 4.980 4.103 6.021 0.050 10 0 "[ . 1]" 1
80 1 5 A H2 2 5 C H1' 4.500 4.500 6.500 6.394 6.021 6.537 0.037 5 0 "[ . 1]" 1
81 1 5 A H2' 1 5 A H8 3.163 2.389 4.412 3.432 3.025 3.880 . 0 0 "[ . 1]" 1
82 1 5 A H2' 1 6 G H8 3.668 2.818 5.568 3.239 2.882 3.585 . 0 0 "[ . 1]" 1
83 1 5 A H3' 1 5 A H8 3.000 2.500 4.500 2.979 2.448 3.629 0.052 9 0 "[ . 1]" 1
84 1 5 A H3' 1 6 G H8 3.478 2.656 4.821 2.786 2.682 3.000 . 0 0 "[ . 1]" 1
85 1 5 A H4' 1 5 A H8 4.000 3.000 5.500 4.564 4.433 4.640 . 0 0 "[ . 1]" 1
86 1 5 A H5' 1 5 A H8 4.191 3.262 4.800 3.907 3.601 4.345 . 0 0 "[ . 1]" 1
87 1 5 A H5'' 1 5 A H8 4.000 3.500 6.000 5.097 4.864 5.281 . 0 0 "[ . 1]" 1
88 1 5 A H8 1 6 G H8 4.821 3.798 6.367 3.752 3.604 4.168 0.194 5 0 "[ . 1]" 1
89 1 6 G H1 2 3 G H1 3.400 . 6.000 3.964 3.733 4.115 . 0 0 "[ . 1]" 1
90 1 6 G H1' 1 6 G H2' 2.711 2.204 3.624 2.845 2.785 2.893 . 0 0 "[ . 1]" 1
91 1 6 G H1' 1 6 G H3' 3.569 2.934 4.740 3.852 3.829 3.879 . 0 0 "[ . 1]" 1
92 1 6 G H1' 1 6 G H5' 4.000 4.000 6.000 4.679 4.519 5.008 . 0 0 "[ . 1]" 1
93 1 6 G H1' 1 6 G H5'' 4.000 4.000 6.000 5.090 5.036 5.125 . 0 0 "[ . 1]" 1
94 1 6 G H1' 1 6 G H8 3.884 3.201 5.149 3.574 3.505 3.654 . 0 0 "[ . 1]" 1
95 1 6 G H1' 1 7 C H6 3.523 2.895 4.680 4.737 4.700 4.763 0.083 8 0 "[ . 1]" 1
96 1 6 G H2' 1 6 G H3' 2.408 . 3.230 2.408 2.390 2.421 . 0 0 "[ . 1]" 1
97 1 6 G H2' 1 6 G H4' 4.112 3.395 5.446 3.756 3.738 3.782 . 0 0 "[ . 1]" 1
98 1 6 G H2' 1 6 G H8 3.375 2.769 4.488 4.250 4.077 4.409 . 0 0 "[ . 1]" 1
99 1 6 G H2' 1 7 C H1' 3.234 2.649 4.304 4.294 4.222 4.335 0.031 1 0 "[ . 1]" 1
100 1 6 G H2' 1 7 C H4' 4.335 3.585 5.736 4.856 4.533 5.173 . 0 0 "[ . 1]" 1
101 1 6 G H2' 1 7 C H5 3.663 3.014 4.862 3.061 2.959 3.251 0.055 5 0 "[ . 1]" 1
102 1 6 G H2' 1 7 C H5' 3.479 2.857 4.623 3.583 2.859 4.039 . 0 0 "[ . 1]" 1
103 1 6 G H2' 1 7 C H6 2.412 . 3.236 1.947 1.924 1.989 0.026 2 0 "[ . 1]" 1
104 1 6 G H3' 1 6 G H8 3.305 2.709 4.397 3.648 3.425 3.799 . 0 0 "[ . 1]" 1
105 1 6 G H3' 1 7 C H6 3.355 2.752 4.461 3.330 2.806 3.593 . 0 0 "[ . 1]" 1
106 1 6 G H4' 1 6 G H8 4.447 3.680 5.881 4.580 4.471 4.641 . 0 0 "[ . 1]" 1
107 1 6 G H5' 1 6 G H8 3.240 2.654 4.312 4.406 4.336 4.486 0.174 9 0 "[ . 1]" 1
108 1 6 G H5'' 1 6 G H8 3.730 3.071 4.949 4.700 4.018 4.963 0.014 4 0 "[ . 1]" 1
109 1 7 C H1' 1 7 C H2' 3.196 2.717 4.155 2.793 2.782 2.803 . 0 0 "[ . 1]" 1
110 1 7 C H1' 1 7 C H5' 3.548 3.016 4.612 4.649 4.579 4.694 0.082 3 0 "[ . 1]" 1
111 1 7 C H1' 1 7 C H5'' 5.317 4.519 6.912 5.200 5.188 5.219 . 0 0 "[ . 1]" 1
112 1 7 C H1' 1 7 C H6 3.171 2.695 4.122 3.512 3.426 3.564 . 0 0 "[ . 1]" 1
113 1 7 C H1' 1 8 U H6 3.827 3.253 4.975 4.802 4.638 4.988 0.013 1 0 "[ . 1]" 1
114 1 7 C H2' 1 8 U H1' 3.536 3.006 4.597 4.651 4.620 4.670 0.073 8 0 "[ . 1]" 1
115 1 7 C H2' 1 8 U H5 3.836 3.261 4.987 3.255 3.188 3.362 0.073 1 0 "[ . 1]" 1
116 1 7 C H2' 1 8 U H6 2.386 2.028 3.102 2.103 1.997 2.248 0.031 8 0 "[ . 1]" 1
117 1 7 C H3' 1 7 C H5 4.074 3.463 5.296 4.655 4.549 4.784 . 0 0 "[ . 1]" 1
118 1 7 C H3' 1 7 C H6 2.999 2.549 3.899 2.913 2.709 3.184 . 0 0 "[ . 1]" 1
119 1 7 C H3' 1 8 U H5 3.369 2.864 4.380 3.520 3.427 3.641 . 0 0 "[ . 1]" 1
120 1 7 C H3' 1 8 U H6 3.087 2.624 4.013 3.474 3.410 3.529 . 0 0 "[ . 1]" 1
121 1 7 C H42 1 8 U H3 3.400 . 6.000 6.094 5.775 6.433 0.433 8 0 "[ . 1]" 1
122 1 7 C H42 2 4 C H42 3.400 . 6.000 5.794 5.418 6.314 0.314 4 0 "[ . 1]" 1
123 1 7 C H5 1 7 C H6 2.436 2.071 3.167 2.441 2.439 2.443 . 0 0 "[ . 1]" 1
124 1 7 C H5 1 8 U H5 3.362 2.858 4.371 4.370 4.232 4.437 0.066 8 0 "[ . 1]" 1
125 1 7 C H5' 1 7 C H6 3.500 2.975 4.550 3.412 3.095 3.542 . 0 0 "[ . 1]" 1
126 1 7 C H5'' 1 7 C H6 3.117 2.649 4.052 3.935 3.830 4.087 0.035 8 0 "[ . 1]" 1
127 1 7 C H6 1 8 U H5 4.052 3.444 5.267 4.440 4.264 4.626 . 0 0 "[ . 1]" 1
128 1 8 U H1' 1 8 U H2' 2.678 2.276 3.481 2.800 2.793 2.808 . 0 0 "[ . 1]" 1
129 1 8 U H1' 1 8 U H3' 3.387 2.879 4.403 3.868 3.856 3.879 . 0 0 "[ . 1]" 1
130 1 8 U H1' 1 8 U H5' 3.461 2.942 4.499 4.522 4.500 4.545 0.046 10 0 "[ . 1]" 1
131 1 8 U H1' 1 8 U H5'' 1.800 . 6.500 5.193 5.184 5.200 . 0 0 "[ . 1]" 1
132 1 8 U H1' 1 8 U H6 3.454 2.936 4.490 3.613 3.534 3.658 . 0 0 "[ . 1]" 1
133 1 8 U H1' 1 9 G H8 1.800 . 6.500 5.358 5.054 5.689 . 0 0 "[ . 1]" 1
134 1 8 U H2' 1 8 U H6 3.823 3.250 4.970 3.690 3.543 3.914 . 0 0 "[ . 1]" 1
135 1 8 U H2' 1 9 G H1' 1.800 . 6.500 3.990 3.412 4.477 . 0 0 "[ . 1]" 1
136 1 8 U H2' 1 9 G H8 2.787 2.369 3.623 2.739 2.370 3.135 . 0 0 "[ . 1]" 1
137 1 8 U H3 2 3 G H1 3.400 . 6.000 3.472 3.204 3.676 . 0 0 "[ . 1]" 1
138 1 8 U H3' 1 8 U H6 2.850 2.422 3.705 2.584 2.393 2.931 0.029 4 0 "[ . 1]" 1
139 1 8 U H3' 1 9 G H1' 1.800 . 6.500 6.080 5.628 6.530 0.030 9 0 "[ . 1]" 1
140 1 8 U H3' 1 9 G H8 3.890 3.307 5.057 3.274 3.253 3.298 0.054 2 0 "[ . 1]" 1
141 1 8 U H5 1 8 U H6 2.443 2.077 3.176 2.409 2.407 2.410 . 0 0 "[ . 1]" 1
142 1 8 U H5 1 9 G H8 4.576 3.890 5.949 5.261 4.566 5.934 . 0 0 "[ . 1]" 1
143 1 8 U H5' 1 8 U H6 2.935 2.495 3.815 3.127 3.082 3.172 . 0 0 "[ . 1]" 1
144 1 8 U H5'' 1 8 U H6 3.802 3.232 4.942 3.878 3.812 3.991 . 0 0 "[ . 1]" 1
145 1 9 G H1' 1 9 G H2' 3.093 2.629 4.021 2.851 2.820 2.884 . 0 0 "[ . 1]" 1
146 1 9 G H1' 1 9 G H3' 3.538 3.007 4.599 3.885 3.875 3.891 . 0 0 "[ . 1]" 1
147 1 9 G H1' 1 9 G H4' 3.178 2.701 4.131 3.220 3.079 3.343 . 0 0 "[ . 1]" 1
148 1 9 G H1' 1 9 G H5' 1.800 . 6.500 4.525 4.482 4.571 . 0 0 "[ . 1]" 1
149 1 9 G H1' 1 9 G H8 3.924 3.335 5.101 3.826 3.807 3.851 . 0 0 "[ . 1]" 1
150 1 9 G H2' 1 9 G H8 3.352 2.849 4.358 3.484 3.336 3.597 . 0 0 "[ . 1]" 1
151 1 9 G H3' 1 9 G H8 3.043 2.587 3.956 2.705 2.555 2.909 0.032 8 0 "[ . 1]" 1
152 1 9 G H4' 1 9 G H8 5.062 4.303 6.581 4.427 4.315 4.533 . 0 0 "[ . 1]" 1
153 1 9 G H5' 1 9 G H8 1.800 . 6.500 4.016 3.663 4.395 . 0 0 "[ . 1]" 1
154 2 1 C H1' 2 1 C H2' 2.534 2.154 3.294 2.781 2.774 2.794 . 0 0 "[ . 1]" 1
155 2 1 C H1' 2 1 C H3' 3.938 3.347 5.119 3.871 3.861 3.878 . 0 0 "[ . 1]" 1
156 2 1 C H1' 2 1 C H4' 3.107 2.641 4.039 3.508 3.430 3.535 . 0 0 "[ . 1]" 1
157 2 1 C H1' 2 1 C H5 5.844 4.967 7.597 5.331 5.289 5.363 . 0 0 "[ . 1]" 1
158 2 1 C H1' 2 1 C H5' 3.969 3.374 5.160 4.522 4.443 4.714 . 0 0 "[ . 1]" 1
159 2 1 C H1' 2 1 C H5'' 4.593 3.904 5.971 5.208 5.184 5.230 . 0 0 "[ . 1]" 1
160 2 1 C H1' 2 1 C H6 3.292 2.798 4.280 3.592 3.530 3.639 . 0 0 "[ . 1]" 1
161 2 1 C H1' 2 2 A H1' 5.445 4.628 7.078 5.775 5.261 6.959 . 0 0 "[ . 1]" 1
162 2 1 C H1' 2 2 A H8 3.735 3.175 4.855 4.769 4.746 4.794 . 0 0 "[ . 1]" 1
163 2 1 C H2' 2 1 C H6 3.234 2.749 4.204 3.769 3.617 3.968 . 0 0 "[ . 1]" 1
164 2 1 C H2' 2 2 A H1' 4.629 3.935 6.018 4.223 3.891 4.968 0.044 9 0 "[ . 1]" 1
165 2 1 C H2' 2 2 A H8 2.440 2.074 3.172 2.061 2.028 2.108 0.046 6 0 "[ . 1]" 1
166 2 1 C H3' 2 1 C H5' 2.991 2.542 3.888 3.604 3.512 3.740 . 0 0 "[ . 1]" 1
167 2 1 C H3' 2 1 C H5'' 3.004 2.553 3.905 3.146 2.807 3.313 . 0 0 "[ . 1]" 1
168 2 1 C H3' 2 1 C H6 2.621 2.228 3.407 2.627 2.411 2.884 . 0 0 "[ . 1]" 1
169 2 1 C H3' 2 2 A H8 3.651 3.103 4.746 3.188 3.085 3.368 0.018 4 0 "[ . 1]" 1
170 2 1 C H4' 2 1 C H5' 2.353 . 3.059 2.589 2.383 2.686 . 0 0 "[ . 1]" 1
171 2 1 C H4' 2 1 C H5'' 2.335 . 3.036 2.289 2.228 2.460 . 0 0 "[ . 1]" 1
172 2 1 C H4' 2 1 C H6 3.799 3.229 4.939 3.873 3.825 3.967 . 0 0 "[ . 1]" 1
173 2 1 C H5 2 1 C H6 2.372 2.016 3.084 2.438 2.437 2.440 . 0 0 "[ . 1]" 1
174 2 1 C H5 2 2 A H8 1.800 . 6.500 5.771 5.369 6.235 . 0 0 "[ . 1]" 1
175 2 1 C H5' 2 1 C H6 3.278 2.786 4.262 2.913 2.781 3.471 0.005 5 0 "[ . 1]" 1
176 2 1 C H5'' 2 1 C H6 2.939 2.498 3.821 3.738 3.675 3.788 . 0 0 "[ . 1]" 1
177 2 1 C H6 2 2 A H8 4.275 3.634 5.558 4.890 4.538 5.345 . 0 0 "[ . 1]" 1
178 2 2 A H1' 2 2 A H2 5.390 4.581 7.007 4.581 4.549 4.610 0.032 1 0 "[ . 1]" 1
179 2 2 A H1' 2 2 A H2' 2.553 2.170 3.319 2.791 2.759 2.803 . 0 0 "[ . 1]" 1
180 2 2 A H1' 2 2 A H3' 3.399 2.889 4.419 3.849 3.828 3.874 . 0 0 "[ . 1]" 1
181 2 2 A H1' 2 2 A H4' 3.337 2.836 4.338 3.430 3.348 3.596 . 0 0 "[ . 1]" 1
182 2 2 A H1' 2 2 A H5' 1.800 . 6.500 4.545 4.465 4.607 . 0 0 "[ . 1]" 1
183 2 2 A H1' 2 2 A H8 3.636 3.091 4.727 3.820 3.806 3.838 . 0 0 "[ . 1]" 1
184 2 2 A H1' 2 3 G H1' 4.478 3.806 5.821 5.329 4.674 5.714 . 0 0 "[ . 1]" 1
185 2 2 A H1' 2 3 G H8 3.883 3.301 5.048 4.659 4.532 4.851 . 0 0 "[ . 1]" 1
186 2 2 A H2 2 2 A H2' 4.851 4.123 6.306 5.302 5.204 5.445 . 0 0 "[ . 1]" 1
187 2 2 A H2 2 3 G H1 3.400 . 6.000 5.628 5.251 5.931 . 0 0 "[ . 1]" 1
188 2 2 A H2 2 3 G H1' 3.397 2.888 4.416 4.299 4.060 4.438 0.022 8 0 "[ . 1]" 1
189 2 2 A H2' 2 2 A H3' 2.415 2.053 3.139 2.415 2.406 2.423 . 0 0 "[ . 1]" 1
190 2 2 A H2' 2 2 A H8 3.262 2.773 4.241 3.708 3.619 3.759 . 0 0 "[ . 1]" 1
191 2 2 A H2' 2 3 G H1' 3.129 2.660 4.068 3.858 3.382 4.091 0.023 10 0 "[ . 1]" 1
192 2 2 A H2' 2 3 G H8 2.643 2.247 3.436 2.208 2.152 2.310 0.095 10 0 "[ . 1]" 1
193 2 2 A H3' 2 2 A H8 2.718 2.310 3.533 2.543 2.422 2.641 . 0 0 "[ . 1]" 1
194 2 2 A H3' 2 3 G H8 3.353 2.850 4.359 3.099 2.851 3.271 . 0 0 "[ . 1]" 1
195 2 2 A H4' 2 2 A H8 3.792 3.223 4.929 4.242 4.044 4.319 . 0 0 "[ . 1]" 1
196 2 2 A H5' 2 2 A H8 3.209 2.728 4.172 3.540 2.986 3.806 . 0 0 "[ . 1]" 1
197 2 2 A H5'' 2 2 A H8 3.447 2.930 4.481 4.113 3.786 4.245 . 0 0 "[ . 1]" 1
198 2 2 A H8 2 3 G H8 4.745 4.033 6.168 4.023 3.963 4.187 0.070 4 0 "[ . 1]" 1
199 2 3 G H1' 2 3 G H2' 3.291 2.797 4.278 2.839 2.830 2.845 . 0 0 "[ . 1]" 1
200 2 3 G H1' 2 3 G H3' 3.489 2.966 4.536 3.853 3.839 3.865 . 0 0 "[ . 1]" 1
201 2 3 G H1' 2 3 G H5' 3.698 3.143 4.807 4.541 4.499 4.617 . 0 0 "[ . 1]" 1
202 2 3 G H1' 2 3 G H8 3.610 3.069 4.693 3.749 3.734 3.769 . 0 0 "[ . 1]" 1
203 2 3 G H1' 2 4 C H6 3.952 3.359 5.138 4.872 4.769 4.952 . 0 0 "[ . 1]" 1
204 2 3 G H2' 2 3 G H8 3.364 2.859 4.373 3.835 3.771 3.878 . 0 0 "[ . 1]" 1
205 2 3 G H2' 2 4 C H5 3.856 3.278 5.013 3.708 3.416 4.078 . 0 0 "[ . 1]" 1
206 2 3 G H2' 2 4 C H6 2.454 2.086 3.190 2.120 2.055 2.273 0.031 7 0 "[ . 1]" 1
207 2 3 G H3' 2 3 G H8 3.534 3.004 4.594 2.959 2.905 3.030 0.099 1 0 "[ . 1]" 1
208 2 3 G H5'' 2 3 G H8 4.088 3.475 5.314 4.543 4.418 4.629 . 0 0 "[ . 1]" 1
209 2 4 C H1' 2 4 C H2' 2.622 2.229 3.408 2.829 2.814 2.855 . 0 0 "[ . 1]" 1
210 2 4 C H1' 2 4 C H3' 3.586 3.048 4.662 3.863 3.838 3.881 . 0 0 "[ . 1]" 1
211 2 4 C H1' 2 4 C H4' 3.728 3.169 4.847 3.271 3.123 3.339 0.046 9 0 "[ . 1]" 1
212 2 4 C H1' 2 4 C H6 3.456 2.938 4.493 3.584 3.532 3.629 . 0 0 "[ . 1]" 1
213 2 4 C H1' 2 5 C H6 4.102 3.487 5.333 5.100 4.929 5.342 0.009 8 0 "[ . 1]" 1
214 2 4 C H2' 2 4 C H6 3.195 2.716 4.154 3.733 3.578 3.898 . 0 0 "[ . 1]" 1
215 2 4 C H2' 2 5 C H5 3.683 3.130 4.788 3.088 3.045 3.174 0.085 9 0 "[ . 1]" 1
216 2 4 C H2' 2 5 C H6 2.459 2.090 3.197 2.308 2.141 2.555 . 0 0 "[ . 1]" 1
217 2 4 C H3' 2 4 C H6 2.685 2.282 3.490 2.759 2.594 2.983 . 0 0 "[ . 1]" 1
218 2 4 C H3' 2 5 C H5 3.391 2.882 4.408 3.018 2.863 3.360 0.019 8 0 "[ . 1]" 1
219 2 4 C H3' 2 5 C H6 2.954 2.511 3.840 3.307 3.198 3.614 . 0 0 "[ . 1]" 1
220 2 4 C H4' 2 4 C H6 3.490 2.967 4.537 4.097 4.037 4.211 . 0 0 "[ . 1]" 1
221 2 4 C H42 2 5 C H42 3.400 . 6.000 2.747 2.526 2.924 . 0 0 "[ . 1]" 1
222 2 4 C H5 2 4 C H6 2.497 2.122 3.246 2.440 2.439 2.442 . 0 0 "[ . 1]" 1
223 2 4 C H5 2 5 C H42 3.400 . 6.000 2.778 2.488 3.075 . 0 0 "[ . 1]" 1
224 2 4 C H5 2 5 C H5 3.260 2.771 4.238 3.689 3.480 3.893 . 0 0 "[ . 1]" 1
225 2 4 C H5 2 5 C H6 . 4.577 6.500 5.887 5.692 6.151 . 0 0 "[ . 1]" 1
226 2 4 C H5'' 2 4 C H6 3.456 2.938 4.493 4.056 3.832 4.462 . 0 0 "[ . 1]" 1
227 2 4 C H6 2 5 C H5 3.830 3.256 4.979 3.502 3.235 3.751 0.021 7 0 "[ . 1]" 1
228 2 4 C H6 2 5 C H6 4.213 3.581 5.477 5.026 4.790 5.333 . 0 0 "[ . 1]" 1
229 2 5 C H1' 2 5 C H2' 2.578 2.191 3.352 2.796 2.788 2.811 . 0 0 "[ . 1]" 1
230 2 5 C H1' 2 5 C H3' 3.865 3.285 5.025 3.849 3.824 3.865 . 0 0 "[ . 1]" 1
231 2 5 C H1' 2 5 C H4' 3.404 2.893 4.425 3.419 3.379 3.438 . 0 0 "[ . 1]" 1
232 2 5 C H1' 2 5 C H6 3.466 2.946 4.506 3.647 3.631 3.665 . 0 0 "[ . 1]" 1
233 2 5 C H1' 2 6 G H8 4.561 3.877 5.929 4.668 4.499 4.882 . 0 0 "[ . 1]" 1
234 2 5 C H2' 2 5 C H6 3.279 2.787 4.263 3.579 3.505 3.665 . 0 0 "[ . 1]" 1
235 2 5 C H2' 2 6 G H1' 3.825 3.251 4.972 3.472 3.203 3.784 0.048 1 0 "[ . 1]" 1
236 2 5 C H2' 2 6 G H8 2.643 2.246 3.436 2.284 2.211 2.510 0.035 3 0 "[ . 1]" 1
237 2 5 C H3' 2 5 C H5 4.111 3.494 5.344 4.362 4.325 4.435 . 0 0 "[ . 1]" 1
238 2 5 C H3' 2 5 C H6 2.819 2.396 3.665 2.371 2.320 2.450 0.076 5 0 "[ . 1]" 1
239 2 5 C H3' 2 6 G H8 3.183 2.706 4.138 2.714 2.677 2.777 0.029 10 0 "[ . 1]" 1
240 2 5 C H4' 2 5 C H6 3.630 3.086 4.719 3.954 3.940 3.996 . 0 0 "[ . 1]" 1
241 2 5 C H5 2 5 C H6 2.489 2.116 3.236 2.436 2.434 2.439 . 0 0 "[ . 1]" 1
242 2 5 C H5 2 6 G H8 1.800 . 6.500 4.285 3.991 4.746 . 0 0 "[ . 1]" 1
243 2 5 C H5' 2 5 C H6 4.219 3.586 5.485 3.502 3.475 3.518 0.111 10 0 "[ . 1]" 1
244 2 5 C H5'' 2 5 C H6 3.898 3.313 5.068 3.747 3.686 3.894 . 0 0 "[ . 1]" 1
245 2 5 C H6 2 6 G H8 3.948 3.356 5.133 3.636 3.458 3.961 . 0 0 "[ . 1]" 1
246 2 6 G H1 2 7 A H2 3.400 . 6.000 4.265 3.704 5.087 . 0 0 "[ . 1]" 1
247 2 6 G H1' 2 6 G H2' 2.635 2.240 3.426 2.847 2.833 2.869 . 0 0 "[ . 1]" 1
248 2 6 G H1' 2 6 G H3' 3.487 2.964 4.533 3.853 3.831 3.873 . 0 0 "[ . 1]" 1
249 2 6 G H1' 2 6 G H4' 3.476 2.955 4.519 3.158 3.088 3.204 . 0 0 "[ . 1]" 1
250 2 6 G H1' 2 6 G H5' 3.673 3.122 4.775 4.543 4.501 4.602 . 0 0 "[ . 1]" 1
251 2 6 G H1' 2 6 G H5'' 5.379 4.572 6.993 5.108 5.082 5.132 . 0 0 "[ . 1]" 1
252 2 6 G H1' 2 6 G H8 3.908 3.322 5.081 3.716 3.685 3.743 . 0 0 "[ . 1]" 1
253 2 6 G H1' 2 7 A H1' 4.962 4.218 6.451 5.770 5.253 6.484 0.033 9 0 "[ . 1]" 1
254 2 6 G H1' 2 7 A H8 3.945 3.353 5.129 4.788 4.681 4.859 . 0 0 "[ . 1]" 1
255 2 6 G H2' 2 6 G H8 3.942 3.351 5.125 3.905 3.817 4.013 . 0 0 "[ . 1]" 1
256 2 6 G H2' 2 7 A H8 2.429 2.065 3.158 2.015 1.974 2.051 0.091 9 0 "[ . 1]" 1
257 2 6 G H3' 2 7 A H8 3.015 2.563 3.919 3.432 3.220 3.524 . 0 0 "[ . 1]" 1
258 2 6 G H4' 2 6 G H8 4.762 4.048 6.191 4.476 4.430 4.522 . 0 0 "[ . 1]" 1
259 2 6 G H5'' 2 6 G H8 3.618 3.075 4.703 4.650 4.502 4.745 0.042 10 0 "[ . 1]" 1
260 2 6 G H8 2 7 A H8 4.357 3.703 5.664 5.240 4.711 5.645 . 0 0 "[ . 1]" 1
261 2 7 A H1' 2 7 A H2 4.924 4.185 6.401 4.650 4.606 4.765 . 0 0 "[ . 1]" 1
262 2 7 A H1' 2 7 A H2' 2.457 2.088 3.194 2.802 2.762 2.826 . 0 0 "[ . 1]" 1
263 2 7 A H1' 2 7 A H3' 3.238 2.752 4.209 3.874 3.834 3.898 . 0 0 "[ . 1]" 1
264 2 7 A H1' 2 7 A H4' 3.551 3.018 4.616 3.410 3.324 3.541 . 0 0 "[ . 1]" 1
265 2 7 A H1' 2 7 A H5' 4.266 3.626 5.546 4.608 4.522 4.881 . 0 0 "[ . 1]" 1
266 2 7 A H1' 2 7 A H8 3.588 3.050 4.665 3.774 3.708 3.796 . 0 0 "[ . 1]" 1
267 2 7 A H1' 2 8 C H5 5.506 4.680 7.158 5.385 5.040 5.725 . 0 0 "[ . 1]" 1
268 2 7 A H1' 2 8 C H6 3.790 3.221 4.927 4.869 4.613 4.959 0.032 5 0 "[ . 1]" 1
269 2 7 A H2 2 8 C H1' 3.917 3.329 5.092 4.483 3.977 5.101 0.009 1 0 "[ . 1]" 1
270 2 7 A H2' 2 7 A H3' 2.336 . 3.037 2.403 2.391 2.420 . 0 0 "[ . 1]" 1
271 2 7 A H2' 2 7 A H8 3.391 2.882 4.408 3.844 3.720 4.074 . 0 0 "[ . 1]" 1
272 2 7 A H2' 2 8 C H5 3.439 2.923 4.471 3.207 2.898 3.651 0.025 8 0 "[ . 1]" 1
273 2 7 A H2' 2 8 C H6 2.293 . 2.981 2.138 1.951 2.215 . 0 0 "[ . 1]" 1
274 2 7 A H3' 2 7 A H8 3.417 2.904 4.442 2.847 2.774 2.893 0.130 3 0 "[ . 1]" 1
275 2 7 A H3' 2 8 C H5 3.550 3.018 4.615 3.308 3.015 3.728 0.003 1 0 "[ . 1]" 1
276 2 7 A H3' 2 8 C H6 2.819 2.396 3.665 3.310 2.735 3.669 0.004 6 0 "[ . 1]" 1
277 2 7 A H5' 2 7 A H8 2.805 2.384 3.646 3.615 3.248 3.736 0.090 2 0 "[ . 1]" 1
278 2 7 A H5'' 2 7 A H8 3.335 2.835 4.336 4.097 3.544 4.378 0.042 6 0 "[ . 1]" 1
279 2 7 A H8 2 8 C H5 4.087 3.474 5.313 3.950 3.517 4.334 . 0 0 "[ . 1]" 1
280 2 7 A H8 2 8 C H6 4.080 3.468 5.304 5.113 4.620 5.342 0.038 6 0 "[ . 1]" 1
281 2 8 C H1' 2 8 C H3' 3.611 3.069 4.694 3.879 3.876 3.882 . 0 0 "[ . 1]" 1
282 2 8 C H1' 2 8 C H6 3.970 3.375 5.161 3.637 3.596 3.665 . 0 0 "[ . 1]" 1
283 2 8 C H2' 2 8 C H5 4.069 3.459 5.290 5.123 5.056 5.205 . 0 0 "[ . 1]" 1
284 2 8 C H3' 2 8 C H5 4.085 3.472 5.311 4.501 4.343 4.715 . 0 0 "[ . 1]" 1
285 2 8 C H3' 2 8 C H6 2.760 2.346 3.588 2.503 2.339 2.762 0.007 7 0 "[ . 1]" 1
286 2 8 C H5 2 8 C H6 2.316 . 3.011 2.439 2.438 2.440 . 0 0 "[ . 1]" 1
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