NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
567976 |
2m12   |
18838 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m12
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 222
_Distance_constraint_stats_list.Viol_count 531
_Distance_constraint_stats_list.Viol_total 2312.660
_Distance_constraint_stats_list.Viol_max 1.948
_Distance_constraint_stats_list.Viol_rms 0.3055
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1042
_Distance_constraint_stats_list.Viol_average_violations_only 0.4355
_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 11.046 0.954 9 6 "[ -*** *+1]"
1 2 G 4.985 0.687 8 3 "[ -* . + 1]"
1 3 G 15.793 1.212 7 9 "[* ****+-**]"
1 4 U 15.445 1.212 7 9 "[* ****+-**]"
1 5 G 11.482 1.743 4 8 "[***+- ***1]"
1 6 U 12.018 1.743 4 8 "[***+- ***1]"
1 7 A 7.018 0.660 1 2 "[+ . - 1]"
1 8 U 34.730 1.948 3 10 [**+****-**]
1 9 U 30.488 1.634 5 10 [*-**+*****]
1 10 G 13.614 1.426 1 9 "[+**** -***]"
1 11 G 3.563 0.447 8 0 "[ . 1]"
1 12 A 0.426 0.086 9 0 "[ . 1]"
1 13 A 0.689 0.284 6 0 "[ . 1]"
1 14 A 6.730 0.856 1 3 "[+ * -1]"
1 15 U 14.971 1.741 10 8 "[-** * ***+]"
1 16 G 9.669 0.772 8 5 "[*- ** + 1]"
1 17 A 7.028 0.772 8 3 "[* . -+ 1]"
1 18 G 7.233 0.672 8 3 "[ . *+-1]"
1 19 C 16.852 1.519 7 10 [******+*-*]
1 20 A 28.299 1.519 7 10 [******+-**]
1 21 C 36.792 1.541 10 10 [****-****+]
1 22 C 31.411 1.613 7 10 [***-**+***]
1 23 C 30.079 1.829 1 10 [+**-******]
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 H3' 4.091 2.864 5.318 3.942 3.886 4.021 . 0 0 "[ . 1]" 1
2 1 1 G H1' 1 1 G H8 3.485 2.440 4.530 3.828 3.766 3.911 . 0 0 "[ . 1]" 1
3 1 1 G H1' 1 1 G HO2' 3.210 2.247 4.173 2.704 1.946 3.388 0.301 4 0 "[ . 1]" 1
4 1 1 G H1' 1 2 G H8 3.487 2.441 4.533 3.936 2.563 4.799 0.266 2 0 "[ . 1]" 1
5 1 1 G H5' 1 1 G H8 3.582 2.507 4.657 3.835 3.462 4.268 . 0 0 "[ . 1]" 1
6 1 1 G H5'' 1 1 G H8 3.172 2.221 4.123 3.546 2.573 4.299 0.176 8 0 "[ . 1]" 1
7 1 1 G H8 1 1 G HO2' 3.537 2.476 4.598 5.133 4.673 5.552 0.954 9 6 "[ **** -+1]" 1
8 1 1 G H8 1 2 G H8 4.000 3.000 6.000 4.967 4.780 5.117 . 0 0 "[ . 1]" 1
9 1 1 G HO2' 1 2 G H8 3.136 2.195 4.077 3.480 1.896 4.764 0.687 8 3 "[ -* . + 1]" 1
10 1 2 G H1' 1 2 G H8 3.752 2.627 4.877 3.790 3.783 3.793 . 0 0 "[ . 1]" 1
11 1 2 G H1' 1 3 G H8 4.595 3.216 5.974 4.768 4.743 4.789 . 0 0 "[ . 1]" 1
12 1 2 G H3' 1 2 G H8 3.416 2.391 4.441 3.083 3.048 3.120 . 0 0 "[ . 1]" 1
13 1 2 G H5'' 1 2 G H8 3.541 2.479 4.603 4.581 4.565 4.619 0.016 1 0 "[ . 1]" 1
14 1 2 G H8 1 3 G H8 4.732 3.312 6.152 4.741 4.661 4.785 . 0 0 "[ . 1]" 1
15 1 3 G H1' 1 3 G H8 3.678 2.575 4.781 3.794 3.792 3.796 . 0 0 "[ . 1]" 1
16 1 3 G H1' 1 3 G HO2' 2.964 2.075 3.853 2.281 1.924 2.842 0.151 4 0 "[ . 1]" 1
17 1 3 G H1' 1 4 U H6 3.797 2.658 4.936 4.761 4.736 4.784 . 0 0 "[ . 1]" 1
18 1 3 G H3' 1 3 G H8 3.524 2.467 4.581 3.095 3.052 3.108 . 0 0 "[ . 1]" 1
19 1 3 G H3' 1 4 U H5 4.022 2.815 5.229 4.091 4.063 4.157 . 0 0 "[ . 1]" 1
20 1 3 G H5' 1 3 G H8 3.544 2.481 4.607 4.017 4.010 4.023 . 0 0 "[ . 1]" 1
21 1 3 G H5'' 1 3 G H8 3.974 2.782 5.166 4.626 4.613 4.637 . 0 0 "[ . 1]" 1
22 1 3 G H8 1 4 U H5 4.366 3.056 5.676 4.162 4.070 4.290 . 0 0 "[ . 1]" 1
23 1 3 G H8 1 4 U H6 5.164 3.615 6.713 4.948 4.866 5.049 . 0 0 "[ . 1]" 1
24 1 3 G HO2' 1 4 U H5 3.960 2.772 5.148 6.073 5.570 6.360 1.212 7 9 "[* ****+*-*]" 1
25 1 3 G HO2' 1 4 U H6 2.905 2.034 3.776 4.390 3.723 4.726 0.950 7 6 "[* ** +- *]" 1
26 1 4 U H1' 1 4 U H3' 3.747 2.623 4.871 3.850 3.846 3.856 . 0 0 "[ . 1]" 1
27 1 4 U H1' 1 4 U H6 3.575 2.503 4.647 3.604 3.601 3.606 . 0 0 "[ . 1]" 1
28 1 4 U H1' 1 4 U HO2' 2.500 . 3.564 2.474 1.917 3.032 . 0 0 "[ . 1]" 1
29 1 4 U H1' 1 5 G H8 4.045 3.438 5.258 4.792 4.734 4.846 . 0 0 "[ . 1]" 1
30 1 4 U H5 1 4 U H6 2.827 . 3.675 2.426 2.425 2.427 . 0 0 "[ . 1]" 1
31 1 5 G H1' 1 5 G H8 3.491 2.444 4.538 3.791 3.789 3.796 . 0 0 "[ . 1]" 1
32 1 5 G H1' 1 6 U H6 4.399 3.079 5.719 5.401 4.934 5.712 . 0 0 "[ . 1]" 1
33 1 5 G H1' 1 20 A H2 3.260 2.282 4.238 3.956 3.796 4.170 . 0 0 "[ . 1]" 1
34 1 5 G H3' 1 5 G H8 3.300 2.300 4.300 3.212 3.173 3.234 . 0 0 "[ . 1]" 1
35 1 5 G H3' 1 6 U H6 3.500 2.500 4.500 3.720 3.365 4.020 . 0 0 "[ . 1]" 1
36 1 5 G H5' 1 5 G H8 3.000 . 4.000 4.093 4.076 4.108 0.108 5 0 "[ . 1]" 1
37 1 5 G H5'' 1 5 G H8 4.000 3.000 5.000 4.741 4.712 4.759 . 0 0 "[ . 1]" 1
38 1 5 G H8 1 6 U H5 3.402 2.381 4.423 4.252 3.738 4.565 0.142 9 0 "[ . 1]" 1
39 1 5 G HO2' 1 6 U H6 3.186 2.230 4.142 5.179 4.355 5.885 1.743 4 8 "[***+- ***1]" 1
40 1 6 U H1' 1 6 U H3' 3.119 2.183 4.055 3.902 3.868 3.925 . 0 0 "[ . 1]" 1
41 1 6 U H1' 1 6 U H6 3.581 2.507 4.655 3.570 3.519 3.599 . 0 0 "[ . 1]" 1
42 1 6 U H1' 1 6 U HO2' 2.667 . 3.467 2.372 2.061 2.907 . 0 0 "[ . 1]" 1
43 1 6 U H1' 1 7 A H8 4.218 2.953 5.483 5.260 4.671 5.700 0.217 5 0 "[ . 1]" 1
44 1 6 U H3' 1 6 U H6 3.500 2.300 4.700 3.105 2.931 3.358 . 0 0 "[ . 1]" 1
45 1 6 U H5 1 6 U H6 2.556 . 3.323 2.427 2.426 2.428 . 0 0 "[ . 1]" 1
46 1 6 U H6 1 7 A H8 4.057 2.757 6.057 5.914 4.832 6.138 0.081 3 0 "[ . 1]" 1
47 1 6 U HO2' 1 7 A H1' 3.657 2.560 4.754 3.520 2.125 5.113 0.435 8 0 "[ . 1]" 1
48 1 7 A H1' 1 7 A H2 4.879 3.415 6.343 4.927 4.570 5.097 . 0 0 "[ . 1]" 1
49 1 7 A H1' 1 7 A H3' 3.219 2.251 4.187 3.957 3.917 4.078 . 0 0 "[ . 1]" 1
50 1 7 A H1' 1 7 A H4' 3.225 2.257 4.193 3.275 3.033 3.768 . 0 0 "[ . 1]" 1
51 1 7 A H1' 1 7 A H8 3.334 2.334 4.334 3.615 3.498 3.842 . 0 0 "[ . 1]" 1
52 1 7 A H1' 1 8 U H6 4.165 2.916 5.414 5.203 3.343 5.502 0.088 6 0 "[ . 1]" 1
53 1 7 A H2 1 8 U H1' 3.378 2.365 4.391 3.215 2.360 4.399 0.008 5 0 "[ . 1]" 1
54 1 7 A H2 1 8 U H6 4.000 2.900 6.000 5.615 3.877 6.039 0.039 7 0 "[ . 1]" 1
55 1 7 A H2 1 9 U H1' 4.366 3.056 5.676 5.529 5.153 5.762 0.086 5 0 "[ . 1]" 1
56 1 7 A H2 1 9 U H5 4.800 4.300 7.300 6.441 5.481 7.317 0.017 1 0 "[ . 1]" 1
57 1 7 A H2 1 17 A H2 3.800 2.300 5.800 4.254 2.588 4.945 . 0 0 "[ . 1]" 1
58 1 7 A H2 1 18 G H1' 3.714 2.600 4.828 4.250 3.106 4.873 0.045 3 0 "[ . 1]" 1
59 1 7 A H3' 1 7 A H8 4.300 3.000 5.600 4.205 3.771 4.615 . 0 0 "[ . 1]" 1
60 1 7 A H4' 1 7 A H8 4.400 3.100 5.700 4.421 3.940 4.558 . 0 0 "[ . 1]" 1
61 1 7 A H5' 1 7 A H8 4.037 2.826 5.248 4.297 3.242 5.106 . 0 0 "[ . 1]" 1
62 1 7 A H5'' 1 7 A H8 3.380 2.366 4.394 3.290 2.404 3.910 . 0 0 "[ . 1]" 1
63 1 7 A H8 1 7 A HO2' 4.207 2.945 5.469 5.485 5.220 5.836 0.367 6 0 "[ . 1]" 1
64 1 7 A H8 1 8 U H5 4.000 3.000 5.000 4.897 4.416 5.212 0.212 5 0 "[ . 1]" 1
65 1 7 A H8 1 8 U H6 4.000 2.800 6.000 5.774 5.607 5.981 . 0 0 "[ . 1]" 1
66 1 7 A HO2' 1 8 U H5 4.200 3.700 6.200 5.896 3.893 6.447 0.247 1 0 "[ . 1]" 1
67 1 7 A HO2' 1 8 U H6 3.300 2.200 4.400 4.360 2.086 5.060 0.660 1 2 "[+ . - 1]" 1
68 1 8 U H1' 1 8 U H3' 3.868 2.708 5.028 3.898 3.887 3.911 . 0 0 "[ . 1]" 1
69 1 8 U H1' 1 8 U H4' 2.928 2.050 3.806 3.345 3.298 3.425 . 0 0 "[ . 1]" 1
70 1 8 U H1' 1 8 U H6 3.135 2.194 4.076 3.700 3.666 3.732 . 0 0 "[ . 1]" 1
71 1 8 U H1' 1 8 U HO2' 2.632 . 3.422 2.562 1.985 3.435 0.013 5 0 "[ . 1]" 1
72 1 8 U H1' 1 9 U H6 4.000 3.000 5.000 3.681 2.802 4.620 0.198 8 0 "[ . 1]" 1
73 1 8 U H3' 1 8 U H6 3.000 . 4.000 4.144 3.963 4.299 0.299 7 0 "[ . 1]" 1
74 1 8 U H5 1 8 U H6 2.491 . 3.238 2.426 2.425 2.427 . 0 0 "[ . 1]" 1
75 1 8 U H5 1 8 U HO2' 3.900 2.700 5.100 6.508 6.037 7.048 1.948 3 10 [**+-******] 1
76 1 8 U H5'' 1 8 U H6 3.285 2.299 4.271 3.316 2.277 4.293 0.022 5 0 "[ . 1]" 1
77 1 8 U H6 1 8 U HO2' 2.657 . 3.454 4.784 4.436 5.194 1.740 3 10 [**+-******] 1
78 1 8 U H6 1 9 U H5 4.000 2.800 5.200 4.922 4.345 5.306 0.106 8 0 "[ . 1]" 1
79 1 8 U HO2' 1 9 U H5 3.800 2.600 5.000 3.424 2.201 4.550 0.399 8 0 "[ . 1]" 1
80 1 8 U HO2' 1 9 U H6 2.542 2.042 3.542 2.235 1.822 2.994 0.220 9 0 "[ . 1]" 1
81 1 9 U H1' 1 9 U H3' 3.849 2.694 5.004 3.886 3.858 3.895 . 0 0 "[ . 1]" 1
82 1 9 U H1' 1 9 U H4' 2.761 . 3.589 3.318 3.207 3.411 . 0 0 "[ . 1]" 1
83 1 9 U H1' 1 9 U H5'' 3.500 2.700 5.000 4.657 4.327 5.063 0.063 10 0 "[ . 1]" 1
84 1 9 U H1' 1 9 U H6 2.981 2.087 3.875 3.722 3.674 3.733 . 0 0 "[ . 1]" 1
85 1 9 U H1' 1 9 U HO2' 2.551 . 3.316 3.105 2.083 3.434 0.118 6 0 "[ . 1]" 1
86 1 9 U H1' 1 10 G H8 4.129 2.629 5.629 5.341 4.621 5.732 0.103 4 0 "[ . 1]" 1
87 1 9 U H1' 1 17 A H2 3.276 2.293 4.259 3.668 2.517 4.274 0.015 10 0 "[ . 1]" 1
88 1 9 U H3' 1 9 U H6 3.000 . 4.000 4.062 3.940 4.261 0.261 5 0 "[ . 1]" 1
89 1 9 U H3' 1 10 G H8 3.543 2.480 4.606 2.916 2.380 3.725 0.100 4 0 "[ . 1]" 1
90 1 9 U H4' 1 10 G H8 3.800 2.700 5.800 5.257 4.680 5.907 0.107 8 0 "[ . 1]" 1
91 1 9 U H4' 1 11 G H8 4.000 2.900 6.000 5.897 5.120 6.050 0.050 7 0 "[ . 1]" 1
92 1 9 U H5 1 9 U HO2' 4.000 2.500 5.500 6.467 6.013 6.755 1.255 10 10 [*-*******+] 1
93 1 9 U H5 1 11 G H8 4.400 3.200 6.600 5.836 3.294 6.662 0.062 8 0 "[ . 1]" 1
94 1 9 U H5 1 17 A H2 4.500 3.300 7.000 6.260 4.470 7.015 0.015 3 0 "[ . 1]" 1
95 1 9 U H5'' 1 9 U H6 3.500 2.500 4.500 3.313 2.441 4.420 0.059 3 0 "[ . 1]" 1
96 1 9 U H6 1 9 U HO2' 2.500 . 3.300 4.681 4.410 4.934 1.634 5 10 [*-**+*****] 1
97 1 9 U H6 1 10 G H8 3.300 2.200 4.800 4.008 3.326 4.720 . 0 0 "[ . 1]" 1
98 1 9 U HO2' 1 10 G H8 3.045 2.131 3.959 3.664 2.171 5.373 1.414 3 2 "[ + - 1]" 1
99 1 10 G H1' 1 10 G H4' 3.138 2.197 4.079 3.570 3.418 3.731 . 0 0 "[ . 1]" 1
100 1 10 G H1' 1 10 G H8 2.600 . 3.500 3.040 2.647 3.304 . 0 0 "[ . 1]" 1
101 1 10 G H4' 1 10 G H8 4.000 2.800 5.500 4.880 4.472 5.452 . 0 0 "[ . 1]" 1
102 1 10 G H4' 1 11 G H8 4.000 2.900 6.000 5.217 4.480 6.036 0.036 3 0 "[ . 1]" 1
103 1 10 G H8 1 10 G HO2' 3.481 2.437 4.525 5.359 3.954 5.951 1.426 1 9 "[+**** -***]" 1
104 1 10 G H8 1 11 G H4' 3.800 2.700 5.800 5.908 5.679 6.084 0.284 6 0 "[ . 1]" 1
105 1 11 G H1' 1 11 G H5' 3.211 2.248 5.011 4.601 4.076 5.066 0.055 2 0 "[ . 1]" 1
106 1 11 G H1' 1 11 G H8 2.548 . 3.312 3.136 2.684 3.395 0.083 2 0 "[ . 1]" 1
107 1 11 G H1' 1 11 G HO2' 3.500 2.500 4.600 2.835 2.053 3.389 0.447 8 0 "[ . 1]" 1
108 1 11 G H1' 1 12 A H2 4.500 3.000 7.000 6.537 5.467 7.070 0.070 5 0 "[ . 1]" 1
109 1 11 G H1' 1 14 A H2 4.000 3.500 6.500 5.697 4.534 6.592 0.092 5 0 "[ . 1]" 1
110 1 11 G H4' 1 11 G H8 4.000 2.900 6.000 5.702 5.490 5.935 . 0 0 "[ . 1]" 1
111 1 11 G H5' 1 11 G H8 3.386 2.370 5.386 5.301 4.467 5.609 0.223 5 0 "[ . 1]" 1
112 1 12 A H1' 1 12 A H4' 3.291 2.304 4.278 3.628 3.400 3.870 . 0 0 "[ . 1]" 1
113 1 12 A H1' 1 12 A H8 3.179 2.225 4.133 3.430 2.797 3.901 . 0 0 "[ . 1]" 1
114 1 12 A H2 1 13 A H1' 4.000 3.000 6.000 5.346 4.315 6.044 0.044 5 0 "[ . 1]" 1
115 1 12 A H4' 1 12 A H8 4.000 . 6.500 4.607 4.019 5.290 . 0 0 "[ . 1]" 1
116 1 12 A H5' 1 12 A H8 3.326 2.328 4.324 3.759 2.357 4.410 0.086 9 0 "[ . 1]" 1
117 1 12 A H5'' 1 12 A H8 3.414 2.390 4.438 3.711 2.425 4.484 0.046 9 0 "[ . 1]" 1
118 1 13 A H1' 1 13 A H2 4.000 3.000 6.500 5.033 4.457 5.932 . 0 0 "[ . 1]" 1
119 1 13 A H1' 1 13 A H4' 3.335 2.335 4.335 3.403 3.040 3.675 . 0 0 "[ . 1]" 1
120 1 13 A H1' 1 13 A H8 3.200 . 4.400 3.487 2.779 3.905 . 0 0 "[ . 1]" 1
121 1 13 A H1' 1 14 A H2 4.000 3.000 6.500 5.459 3.200 6.784 0.284 6 0 "[ . 1]" 1
122 1 13 A H2 1 14 A H1' 4.000 3.000 6.500 6.272 5.791 6.552 0.052 5 0 "[ . 1]" 1
123 1 13 A H8 1 14 A H2 3.500 2.500 5.500 5.132 3.955 5.558 0.058 5 0 "[ . 1]" 1
124 1 14 A H1' 1 14 A H4' 3.348 2.344 4.352 3.360 3.053 3.675 . 0 0 "[ . 1]" 1
125 1 14 A H1' 1 14 A H8 3.200 . 4.400 3.784 3.030 3.921 . 0 0 "[ . 1]" 1
126 1 14 A H1' 1 15 U H6 4.000 3.000 6.000 2.956 2.726 3.702 0.274 3 0 "[ . 1]" 1
127 1 14 A H1' 1 16 G H8 4.600 3.600 6.600 5.547 3.618 6.536 . 0 0 "[ . 1]" 1
128 1 14 A H2 1 15 U H1' 4.000 3.000 6.000 5.927 4.897 6.247 0.247 10 0 "[ . 1]" 1
129 1 14 A H2 1 15 U H6 4.000 3.000 6.000 4.165 2.939 5.854 0.061 3 0 "[ . 1]" 1
130 1 14 A H5' 1 14 A H8 3.202 2.242 5.202 4.178 3.116 4.949 . 0 0 "[ . 1]" 1
131 1 14 A H5'' 1 14 A H8 3.181 2.227 5.181 3.482 2.287 5.185 0.004 10 0 "[ . 1]" 1
132 1 14 A H8 1 14 A HO2' 3.600 2.600 4.600 4.786 3.923 5.456 0.856 1 3 "[+ * -1]" 1
133 1 14 A H8 1 15 U H6 4.000 3.000 6.000 5.823 4.099 6.265 0.265 8 0 "[ . 1]" 1
134 1 15 U H1' 1 15 U H4' 3.259 2.281 4.237 3.272 3.188 3.389 . 0 0 "[ . 1]" 1
135 1 15 U H1' 1 15 U H6 3.137 2.196 4.078 3.721 3.624 3.736 . 0 0 "[ . 1]" 1
136 1 15 U H1' 1 15 U HO2' 2.872 2.011 3.733 2.735 2.167 3.447 . 0 0 "[ . 1]" 1
137 1 15 U H1' 1 16 G H8 4.477 3.134 5.820 4.148 3.049 5.666 0.085 7 0 "[ . 1]" 1
138 1 15 U H3' 1 16 G H8 4.000 3.500 6.500 4.310 3.531 4.993 . 0 0 "[ . 1]" 1
139 1 15 U H4' 1 16 G H8 4.000 3.500 6.500 6.013 5.732 6.545 0.045 1 0 "[ . 1]" 1
140 1 15 U H5 1 16 G H8 4.500 3.500 6.500 6.167 5.872 6.455 . 0 0 "[ . 1]" 1
141 1 15 U H6 1 15 U HO2' 2.584 2.084 3.584 4.508 4.055 5.325 1.741 10 8 "[-** * ***+]" 1
142 1 15 U H6 1 16 G H8 3.300 2.200 4.800 4.898 4.806 5.022 0.222 5 0 "[ . 1]" 1
143 1 15 U HO2' 1 16 G H8 3.538 2.476 4.600 2.485 1.824 3.614 0.652 5 1 "[ + 1]" 1
144 1 16 G H1' 1 16 G H4' 3.128 2.190 4.066 3.503 3.025 3.858 . 0 0 "[ . 1]" 1
145 1 16 G H1' 1 16 G H8 2.997 2.098 3.896 3.631 3.378 3.915 0.019 9 0 "[ . 1]" 1
146 1 16 G H1' 1 16 G HO2' 3.500 2.500 4.600 2.730 1.985 3.281 0.515 2 1 "[ + . 1]" 1
147 1 16 G H1' 1 17 A H8 4.202 2.941 5.463 4.326 2.923 5.608 0.145 8 0 "[ . 1]" 1
148 1 16 G H4' 1 16 G H8 4.000 3.000 5.500 4.299 4.119 4.515 . 0 0 "[ . 1]" 1
149 1 16 G H5' 1 16 G H8 3.184 2.684 4.139 3.523 2.669 4.287 0.148 10 0 "[ . 1]" 1
150 1 16 G H5'' 1 16 G H8 3.183 2.683 4.138 3.457 2.587 4.300 0.162 5 0 "[ . 1]" 1
151 1 16 G H8 1 16 G HO2' 4.000 3.000 5.500 5.533 4.903 6.035 0.535 4 1 "[ +. 1]" 1
152 1 16 G H8 1 17 A H2 4.500 4.000 7.000 7.056 7.000 7.134 0.134 9 0 "[ . 1]" 1
153 1 16 G H8 1 17 A H8 4.500 3.500 6.500 5.124 3.597 6.335 . 0 0 "[ . 1]" 1
154 1 16 G HO2' 1 17 A H8 4.000 2.800 5.200 4.020 2.119 5.972 0.772 8 2 "[- . + 1]" 1
155 1 17 A H1' 1 17 A H2 4.511 3.158 5.864 4.661 4.433 4.909 . 0 0 "[ . 1]" 1
156 1 17 A H1' 1 17 A H3' 5.000 3.500 6.500 3.956 3.873 4.017 . 0 0 "[ . 1]" 1
157 1 17 A H1' 1 17 A H8 3.483 2.438 4.528 3.785 3.628 3.919 . 0 0 "[ . 1]" 1
158 1 17 A H1' 1 17 A HO2' 3.500 2.200 4.800 2.761 2.005 3.370 0.195 5 0 "[ . 1]" 1
159 1 17 A H1' 1 18 G H8 4.321 3.025 5.617 4.780 2.768 5.300 0.257 9 0 "[ . 1]" 1
160 1 17 A H2 1 18 G H1' 3.527 2.469 4.585 4.565 4.028 5.026 0.441 9 0 "[ . 1]" 1
161 1 17 A H5' 1 17 A H8 3.583 2.508 4.658 4.199 3.602 4.598 . 0 0 "[ . 1]" 1
162 1 17 A H5'' 1 17 A H8 3.800 2.700 4.900 3.356 2.677 4.612 0.023 2 0 "[ . 1]" 1
163 1 17 A H8 1 17 A HO2' 4.072 2.850 5.294 5.185 4.182 5.632 0.338 8 0 "[ . 1]" 1
164 1 17 A HO2' 1 18 G H8 3.700 2.600 5.700 3.029 1.928 5.079 0.672 8 2 "[ . -+ 1]" 1
165 1 18 G H1' 1 18 G H8 3.652 2.556 4.748 3.782 3.772 3.790 . 0 0 "[ . 1]" 1
166 1 18 G H1' 1 19 C H6 3.617 2.532 4.702 4.828 3.991 4.952 0.250 6 0 "[ . 1]" 1
167 1 18 G H3' 1 18 G H8 3.400 2.200 4.600 3.358 3.081 4.605 0.005 9 0 "[ . 1]" 1
168 1 18 G H3' 1 19 C H5 3.494 2.446 4.542 3.943 3.740 4.063 . 0 0 "[ . 1]" 1
169 1 18 G H3' 1 19 C H6 3.200 . 4.400 3.446 3.290 3.847 . 0 0 "[ . 1]" 1
170 1 18 G H4' 1 18 G H8 3.500 2.400 4.600 4.420 4.335 4.445 . 0 0 "[ . 1]" 1
171 1 18 G HO2' 1 19 C H6 3.449 2.414 4.484 4.209 1.889 4.904 0.525 9 1 "[ . +1]" 1
172 1 19 C H1' 1 19 C H6 3.836 2.685 4.987 3.598 3.592 3.601 . 0 0 "[ . 1]" 1
173 1 19 C H1' 1 19 C HO2' 2.806 . 3.648 2.555 2.020 3.023 . 0 0 "[ . 1]" 1
174 1 19 C H1' 1 20 A H8 3.772 2.640 4.904 4.761 4.704 4.810 . 0 0 "[ . 1]" 1
175 1 19 C H5 1 19 C H6 2.745 . 3.568 2.451 2.450 2.452 . 0 0 "[ . 1]" 1
176 1 19 C H6 1 20 A H8 4.200 2.900 5.500 4.740 4.629 4.826 . 0 0 "[ . 1]" 1
177 1 19 C HO2' 1 20 A H8 2.598 . 3.377 4.683 4.213 4.896 1.519 7 10 [******+**-] 1
178 1 20 A H1' 1 20 A H8 3.725 2.608 4.842 3.798 3.797 3.800 . 0 0 "[ . 1]" 1
179 1 20 A H1' 1 20 A HO2' 3.222 2.255 4.189 2.463 2.042 3.020 0.213 9 0 "[ . 1]" 1
180 1 20 A H1' 1 21 C H6 4.113 2.879 5.347 4.796 4.778 4.811 . 0 0 "[ . 1]" 1
181 1 20 A H2 1 21 C H1' 3.198 2.239 4.157 4.145 4.069 4.181 0.024 5 0 "[ . 1]" 1
182 1 20 A H5' 1 20 A H8 4.259 2.981 5.537 4.036 4.010 4.054 . 0 0 "[ . 1]" 1
183 1 20 A H5'' 1 20 A H8 3.970 2.779 5.161 4.649 4.615 4.671 . 0 0 "[ . 1]" 1
184 1 20 A H8 1 21 C H5 4.101 2.871 5.331 4.209 4.132 4.297 . 0 0 "[ . 1]" 1
185 1 20 A HO2' 1 21 C H5 4.100 3.100 5.300 6.064 5.536 6.432 1.132 7 7 "[****. +-*1]" 1
186 1 20 A HO2' 1 21 C H6 2.600 . 3.600 4.287 3.506 4.772 1.172 7 7 "[****. +-*1]" 1
187 1 21 C H1' 1 21 C H3' 3.300 2.100 4.500 3.851 3.846 3.858 . 0 0 "[ . 1]" 1
188 1 21 C H1' 1 21 C H4' 3.303 2.312 4.294 3.067 3.039 3.079 . 0 0 "[ . 1]" 1
189 1 21 C H1' 1 21 C H6 3.507 2.455 4.559 3.604 3.603 3.606 . 0 0 "[ . 1]" 1
190 1 21 C H1' 1 21 C HO2' 2.627 . 3.415 2.325 1.923 2.780 . 0 0 "[ . 1]" 1
191 1 21 C H1' 1 22 C H6 4.000 3.000 5.000 4.825 4.801 4.863 . 0 0 "[ . 1]" 1
192 1 21 C H3' 1 21 C H5 3.900 2.700 5.100 4.843 4.811 4.898 . 0 0 "[ . 1]" 1
193 1 21 C H3' 1 21 C H6 2.956 2.069 3.843 2.878 2.848 2.917 . 0 0 "[ . 1]" 1
194 1 21 C H3' 1 22 C H5 3.600 2.400 4.800 4.194 4.120 4.315 . 0 0 "[ . 1]" 1
195 1 21 C H3' 1 22 C H6 3.308 2.316 4.300 3.550 3.513 3.588 . 0 0 "[ . 1]" 1
196 1 21 C H4' 1 21 C H6 4.000 2.800 5.200 4.118 4.110 4.137 . 0 0 "[ . 1]" 1
197 1 21 C H5 1 21 C H6 2.719 . 3.535 2.450 2.449 2.451 . 0 0 "[ . 1]" 1
198 1 21 C H5' 1 21 C H6 3.938 2.757 4.680 3.758 3.737 3.796 . 0 0 "[ . 1]" 1
199 1 21 C H5'' 1 21 C H6 3.805 2.664 4.946 4.352 4.330 4.394 . 0 0 "[ . 1]" 1
200 1 21 C H6 1 21 C HO2' 3.523 2.466 4.580 5.070 4.937 5.231 0.651 9 4 "[ *-* +1]" 1
201 1 21 C H6 1 22 C H6 4.222 2.955 5.489 4.935 4.907 5.006 . 0 0 "[ . 1]" 1
202 1 21 C HO2' 1 22 C H1' 2.900 . 4.400 4.899 4.046 5.722 1.322 2 5 "[*+- . * *]" 1
203 1 21 C HO2' 1 22 C H6 2.458 . 3.195 4.345 3.794 4.736 1.541 10 10 [********-+] 1
204 1 22 C H1' 1 22 C H3' 3.645 2.552 4.738 3.852 3.846 3.865 . 0 0 "[ . 1]" 1
205 1 22 C H1' 1 22 C H4' 3.379 2.365 4.393 3.057 3.013 3.076 . 0 0 "[ . 1]" 1
206 1 22 C H1' 1 22 C H6 3.311 2.318 4.304 3.612 3.608 3.614 . 0 0 "[ . 1]" 1
207 1 22 C H1' 1 22 C HO2' 2.520 . 3.276 2.469 1.939 3.258 . 0 0 "[ . 1]" 1
208 1 22 C H1' 1 23 C H6 4.000 3.000 5.000 4.843 4.787 5.126 0.126 1 0 "[ . 1]" 1
209 1 22 C H3' 1 22 C H6 3.000 . 4.000 2.855 2.825 2.959 . 0 0 "[ . 1]" 1
210 1 22 C H5 1 22 C H6 2.605 . 3.387 2.451 2.450 2.452 . 0 0 "[ . 1]" 1
211 1 22 C H5' 1 22 C H6 3.348 2.344 4.352 3.785 3.761 3.828 . 0 0 "[ . 1]" 1
212 1 22 C H5'' 1 22 C H6 3.715 2.601 4.829 4.361 4.328 4.435 . 0 0 "[ . 1]" 1
213 1 22 C H6 1 23 C H6 3.500 2.500 4.500 4.747 4.656 4.783 0.283 6 0 "[ . 1]" 1
214 1 22 C HO2' 1 23 C H6 2.514 . 3.268 4.428 3.796 4.881 1.613 7 10 [***-**+***] 1
215 1 23 C H1' 1 23 C H3' 4.000 3.155 4.845 3.874 3.868 3.890 . 0 0 "[ . 1]" 1
216 1 23 C H1' 1 23 C H6 3.379 2.365 4.393 3.602 3.551 3.610 . 0 0 "[ . 1]" 1
217 1 23 C H1' 1 23 C HO2' 2.435 . 3.166 2.456 1.915 3.389 0.223 1 0 "[ . 1]" 1
218 1 23 C H3' 1 23 C H5 4.000 3.000 5.000 5.088 5.016 5.117 0.117 3 0 "[ . 1]" 1
219 1 23 C H3' 1 23 C H6 2.538 . 3.299 3.073 3.050 3.168 . 0 0 "[ . 1]" 1
220 1 23 C H4' 1 23 C H6 4.000 3.000 5.000 4.155 3.996 4.181 . 0 0 "[ . 1]" 1
221 1 23 C H5 1 23 C H6 2.591 . 3.368 2.451 2.449 2.452 . 0 0 "[ . 1]" 1
222 1 23 C H6 1 23 C HO2' 2.830 . 3.679 5.157 4.975 5.508 1.829 1 10 [+******-**] 1
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