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 |
|
|
382829 |
1jox   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jox
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 362
_Distance_constraint_stats_list.Viol_count 2709
_Distance_constraint_stats_list.Viol_total 8881.889
_Distance_constraint_stats_list.Viol_max 1.172
_Distance_constraint_stats_list.Viol_rms 0.0933
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0426
_Distance_constraint_stats_list.Viol_average_violations_only 0.1366
_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 10.504 0.649 19 1 "[ . 1 . +2 ]"
1 2 G 26.709 0.649 19 1 "[ . 1 . +2 ]"
1 3 C 25.641 0.385 24 0 "[ . 1 . 2 ]"
1 4 G 32.225 0.385 24 0 "[ . 1 . 2 ]"
1 5 G 30.911 0.559 18 1 "[ . 1 . + 2 ]"
1 6 U 21.986 0.415 22 0 "[ . 1 . 2 ]"
1 7 G 29.655 0.559 18 1 "[ . 1 . + 2 ]"
1 8 C 52.457 1.172 16 24 [***************+***-****]
1 9 U 47.457 1.172 16 24 [***************+***-****]
1 10 G 37.981 0.563 9 3 "[ . +1- . 2* ]"
1 11 A 51.630 0.563 9 3 "[ . +1- . 2* ]"
1 12 G 45.039 0.490 24 0 "[ . 1 . 2 ]"
1 13 A 39.938 0.456 24 0 "[ . 1 . 2 ]"
1 14 U 26.203 0.541 23 1 "[ . 1 . 2 + ]"
1 15 G 28.327 0.541 23 1 "[ . 1 . 2 + ]"
1 16 C 28.677 0.318 12 0 "[ . 1 . 2 ]"
1 17 C 34.688 0.446 15 0 "[ . 1 . 2 ]"
1 18 C 32.578 0.446 15 0 "[ . 1 . 2 ]"
1 19 G 9.107 0.185 12 0 "[ . 1 . 2 ]"
1 20 U 32.758 0.394 19 0 "[ . 1 . 2 ]"
1 21 C 30.714 0.598 19 4 "[ . 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' 1 1 G H8 3.200 2.200 4.200 3.771 3.702 3.788 . 0 0 "[ . 1 . 2 ]" 1
2 1 1 G H3' 1 1 G H8 2.500 . 3.200 3.386 3.220 3.517 0.317 13 0 "[ . 1 . 2 ]" 1
3 1 1 G H1' 1 2 G H8 4.200 3.400 5.000 3.981 3.856 4.134 . 0 0 "[ . 1 . 2 ]" 1
4 1 1 G H1' 1 1 G H4' 3.200 2.200 4.200 3.664 3.403 3.837 . 0 0 "[ . 1 . 2 ]" 1
5 1 1 G H2' 1 1 G H8 4.200 3.400 5.000 3.716 3.474 4.040 . 0 0 "[ . 1 . 2 ]" 1
6 1 1 G H2' 1 2 G H8 2.400 . 3.000 1.953 1.751 2.103 0.049 19 0 "[ . 1 . 2 ]" 1
7 1 1 G H2' 1 2 G H5' 3.200 2.200 4.200 3.919 2.104 4.079 0.096 19 0 "[ . 1 . 2 ]" 1
8 1 1 G H2' 1 2 G H5'' 3.200 2.400 4.000 2.349 2.046 2.481 0.354 19 0 "[ . 1 . 2 ]" 1
9 1 1 G H2' 1 2 G H4' 3.200 2.400 4.000 4.002 3.842 4.328 0.328 19 0 "[ . 1 . 2 ]" 1
10 1 1 G H2' 1 2 G H3' 3.200 2.200 4.200 4.289 4.247 4.340 0.140 6 0 "[ . 1 . 2 ]" 1
11 1 1 G H2' 1 2 G H1' 3.200 2.200 4.200 3.983 3.730 4.849 0.649 19 1 "[ . 1 . +2 ]" 1
12 1 1 G H3' 1 2 G H5' 4.200 3.400 5.000 4.731 3.165 5.021 0.235 19 0 "[ . 1 . 2 ]" 1
13 1 1 G H3' 1 2 G H5'' 4.200 3.400 5.000 3.403 3.235 3.667 0.165 19 0 "[ . 1 . 2 ]" 1
14 1 2 G H8 1 3 C H5 4.000 2.800 5.200 3.817 3.457 4.282 . 0 0 "[ . 1 . 2 ]" 1
15 1 2 G H2' 1 2 G H8 4.200 3.400 5.000 4.442 3.986 4.498 . 0 0 "[ . 1 . 2 ]" 1
16 1 2 G H3' 1 2 G H8 2.500 . 3.200 3.351 3.015 3.446 0.246 13 0 "[ . 1 . 2 ]" 1
17 1 2 G H8 1 3 C H6 4.200 3.400 5.000 4.755 4.429 5.029 0.029 6 0 "[ . 1 . 2 ]" 1
18 1 2 G H1' 1 3 C H5' 4.200 3.400 5.000 5.083 4.903 5.153 0.153 2 0 "[ . 1 . 2 ]" 1
19 1 2 G H2' 1 3 C H5'' 4.200 3.200 5.200 4.157 3.968 4.231 . 0 0 "[ . 1 . 2 ]" 1
20 1 2 G H2' 1 3 C H5' 2.500 . 3.200 2.669 2.423 3.227 0.027 19 0 "[ . 1 . 2 ]" 1
21 1 2 G H2' 1 3 C H4' 3.200 2.200 4.200 3.877 3.628 4.310 0.110 3 0 "[ . 1 . 2 ]" 1
22 1 2 G H2' 1 3 C H3' 4.200 3.400 5.000 4.605 4.156 4.872 . 0 0 "[ . 1 . 2 ]" 1
23 1 2 G H3' 1 3 C H6 2.500 . 3.200 2.438 2.310 2.856 . 0 0 "[ . 1 . 2 ]" 1
24 1 2 G H3' 1 3 C H5 3.500 2.500 4.500 2.868 2.463 3.487 0.037 3 0 "[ . 1 . 2 ]" 1
25 1 2 G H3' 1 2 G H5' 3.500 . 5.200 2.736 2.392 2.857 . 0 0 "[ . 1 . 2 ]" 1
26 1 2 G H4' 1 2 G H5' 3.000 . 4.200 2.598 2.550 2.967 . 0 0 "[ . 1 . 2 ]" 1
27 1 2 G H5' 1 3 C H5 4.200 3.400 5.000 4.946 4.580 5.081 0.081 4 0 "[ . 1 . 2 ]" 1
28 1 2 G H5' 1 3 C H6 4.200 3.400 5.000 5.066 4.815 5.171 0.171 6 0 "[ . 1 . 2 ]" 1
29 1 2 G H1' 1 3 C H6 4.200 3.400 5.000 4.559 4.171 4.747 . 0 0 "[ . 1 . 2 ]" 1
30 1 2 G H2' 1 3 C H6 2.400 . 3.000 2.148 1.722 2.421 0.078 19 0 "[ . 1 . 2 ]" 1
31 1 2 G H4' 1 3 C H6 4.000 2.800 5.200 5.041 4.906 5.295 0.095 19 0 "[ . 1 . 2 ]" 1
32 1 2 G H2' 1 3 C H5 4.000 2.800 5.200 4.003 3.705 4.394 . 0 0 "[ . 1 . 2 ]" 1
33 1 3 C H1' 1 3 C H6 3.200 2.200 4.200 3.395 3.269 3.500 . 0 0 "[ . 1 . 2 ]" 1
34 1 3 C H1' 1 4 G H8 4.200 3.400 5.000 4.602 4.161 5.024 0.024 9 0 "[ . 1 . 2 ]" 1
35 1 2 G H2' 1 3 C H1' 4.200 3.400 5.000 3.702 3.445 4.220 . 0 0 "[ . 1 . 2 ]" 1
36 1 3 C H1' 1 4 G H5'' 4.200 3.400 5.000 4.923 4.480 5.282 0.282 17 0 "[ . 1 . 2 ]" 1
37 1 3 C H2' 1 3 C H6 4.200 3.400 5.000 4.189 4.065 4.317 . 0 0 "[ . 1 . 2 ]" 1
38 1 3 C H2' 1 4 G H8 2.500 . 3.200 2.344 1.866 3.144 . 0 0 "[ . 1 . 2 ]" 1
39 1 3 C H2' 1 4 G H1' 4.200 3.400 5.000 4.972 4.415 5.095 0.095 9 0 "[ . 1 . 2 ]" 1
40 1 3 C H2' 1 3 C H5 4.000 2.800 6.000 5.670 5.494 5.762 . 0 0 "[ . 1 . 2 ]" 1
41 1 3 C H2' 1 4 G H5' 2.500 . 3.200 2.385 1.658 3.483 0.283 6 0 "[ . 1 . 2 ]" 1
42 1 3 C H2' 1 4 G H4' 3.400 2.600 4.200 4.197 3.875 4.388 0.188 4 0 "[ . 1 . 2 ]" 1
43 1 3 C H2' 1 4 G H5'' 3.400 2.600 4.200 2.578 2.395 3.505 0.205 24 0 "[ . 1 . 2 ]" 1
44 1 3 C H3' 1 3 C H6 2.500 . 3.200 3.218 2.995 3.353 0.153 22 0 "[ . 1 . 2 ]" 1
45 1 3 C H3' 1 4 G H5' 2.500 . 3.200 3.153 2.737 3.585 0.385 24 0 "[ . 1 . 2 ]" 1
46 1 3 C H3' 1 4 G H5'' 4.200 3.400 5.000 3.594 3.152 4.727 0.248 9 0 "[ . 1 . 2 ]" 1
47 1 3 C H3' 1 4 G H8 4.200 3.400 5.000 3.666 3.304 4.178 0.096 3 0 "[ . 1 . 2 ]" 1
48 1 3 C H3' 1 3 C H5' 3.500 . 5.200 3.757 3.626 3.799 . 0 0 "[ . 1 . 2 ]" 1
49 1 3 C H4' 1 3 C H5' 3.000 . 4.200 2.439 2.256 2.602 . 0 0 "[ . 1 . 2 ]" 1
50 1 4 G H1' 1 4 G H8 4.200 3.400 5.000 3.689 3.610 3.760 . 0 0 "[ . 1 . 2 ]" 1
51 1 4 G H2' 1 4 G H8 4.200 3.400 5.000 4.193 3.391 4.348 0.009 3 0 "[ . 1 . 2 ]" 1
52 1 4 G H2' 1 5 G H8 2.400 . 3.000 2.157 1.924 2.422 . 0 0 "[ . 1 . 2 ]" 1
53 1 4 G H2' 1 5 G H1' 4.200 3.400 5.000 4.688 3.592 5.289 0.289 16 0 "[ . 1 . 2 ]" 1
54 1 4 G H3' 1 5 G H8 3.200 2.400 4.000 2.508 2.088 3.084 0.312 1 0 "[ . 1 . 2 ]" 1
55 1 4 G H3' 1 5 G H2' 4.000 2.800 5.200 5.309 4.833 5.502 0.302 7 0 "[ . 1 . 2 ]" 1
56 1 4 G H3' 1 4 G H8 2.800 . 3.600 3.115 2.728 3.734 0.134 22 0 "[ . 1 . 2 ]" 1
57 1 4 G H4' 1 4 G H8 4.000 2.800 5.200 4.075 3.975 4.500 . 0 0 "[ . 1 . 2 ]" 1
58 1 4 G H1' 1 4 G H4' 4.000 2.800 5.200 3.707 3.079 3.859 . 0 0 "[ . 1 . 2 ]" 1
59 1 4 G H3' 1 4 G H5' 3.500 . 5.200 2.750 2.494 3.397 . 0 0 "[ . 1 . 2 ]" 1
60 1 4 G H4' 1 4 G H5' 3.000 . 4.200 2.801 2.481 2.999 . 0 0 "[ . 1 . 2 ]" 1
61 1 5 G H1' 1 5 G H8 3.200 2.200 4.200 3.796 3.657 3.888 . 0 0 "[ . 1 . 2 ]" 1
62 1 4 G H1' 1 5 G H8 4.200 3.400 5.000 4.728 4.297 4.960 . 0 0 "[ . 1 . 2 ]" 1
63 1 5 G H3' 1 5 G H8 2.500 . 3.200 2.919 2.338 3.399 0.199 16 0 "[ . 1 . 2 ]" 1
64 1 5 G H1' 1 7 G H3' 4.200 3.200 5.200 4.386 3.890 4.999 . 0 0 "[ . 1 . 2 ]" 1
65 1 5 G H2' 1 7 G H8 2.500 . 3.200 2.525 2.034 2.771 . 0 0 "[ . 1 . 2 ]" 1
66 1 5 G H2' 1 5 G H8 4.200 3.000 5.000 3.060 2.654 3.570 0.346 3 0 "[ . 1 . 2 ]" 1
67 1 5 G H3' 1 5 G H5' 3.500 . 5.200 3.531 2.694 3.812 . 0 0 "[ . 1 . 2 ]" 1
68 1 5 G H4' 1 5 G H5' 3.500 . 4.700 2.497 2.130 2.980 . 0 0 "[ . 1 . 2 ]" 1
69 1 5 G H5' 1 6 U H2' 3.500 . 5.200 5.203 4.050 5.549 0.349 22 0 "[ . 1 . 2 ]" 1
70 1 5 G H5' 1 7 G H8 4.000 2.800 6.000 6.024 5.199 6.559 0.559 18 1 "[ . 1 . + 2 ]" 1
71 1 6 U H1' 1 6 U H6 4.200 3.200 5.200 3.680 3.540 3.706 . 0 0 "[ . 1 . 2 ]" 1
72 1 6 U H3' 1 6 U H6 2.500 . 3.200 3.173 2.895 3.360 0.160 10 0 "[ . 1 . 2 ]" 1
73 1 5 G H2' 1 6 U H6 4.200 3.200 5.200 4.513 4.270 4.915 . 0 0 "[ . 1 . 2 ]" 1
74 1 6 U H2' 1 6 U H6 3.200 2.200 4.200 2.128 1.859 2.608 0.341 6 0 "[ . 1 . 2 ]" 1
75 1 5 G H2' 1 6 U H5 4.200 3.200 5.200 5.219 4.993 5.314 0.114 17 0 "[ . 1 . 2 ]" 1
76 1 6 U H2' 1 6 U H5 4.200 3.200 5.200 4.199 4.121 4.455 . 0 0 "[ . 1 . 2 ]" 1
77 1 6 U H1' 1 6 U H5 4.200 3.200 5.200 5.368 5.252 5.382 0.182 19 0 "[ . 1 . 2 ]" 1
78 1 6 U H1' 1 6 U H4' 3.200 2.200 4.200 3.210 2.694 3.999 . 0 0 "[ . 1 . 2 ]" 1
79 1 5 G H1' 1 6 U H2' 2.500 . 3.200 2.764 1.917 3.267 0.067 6 0 "[ . 1 . 2 ]" 1
80 1 5 G H1' 1 6 U H3' 2.500 . 3.200 2.893 1.951 3.574 0.374 18 0 "[ . 1 . 2 ]" 1
81 1 6 U H4' 1 6 U H6 4.200 3.200 5.200 4.491 4.017 5.046 . 0 0 "[ . 1 . 2 ]" 1
82 1 7 G H2' 1 7 G H8 4.200 3.400 5.000 3.703 3.358 4.135 0.042 22 0 "[ . 1 . 2 ]" 1
83 1 7 G H3' 1 7 G H8 2.500 . 3.200 2.779 2.002 3.515 0.315 19 0 "[ . 1 . 2 ]" 1
84 1 6 U H2' 1 7 G H8 4.200 3.200 5.200 3.989 3.171 4.639 0.029 2 0 "[ . 1 . 2 ]" 1
85 1 7 G H1' 1 7 G H8 4.200 3.400 5.000 3.753 3.518 3.920 . 0 0 "[ . 1 . 2 ]" 1
86 1 5 G H2' 1 7 G H1' 4.000 2.800 6.000 6.062 5.742 6.193 0.193 11 0 "[ . 1 . 2 ]" 1
87 1 7 G H2' 1 8 C H6 2.500 . 3.200 1.928 1.815 2.070 . 0 0 "[ . 1 . 2 ]" 1
88 1 6 U H3' 1 7 G H2' 4.200 3.200 5.200 5.325 4.774 5.530 0.330 7 0 "[ . 1 . 2 ]" 1
89 1 7 G H3' 1 8 C H6 3.200 2.200 4.200 3.411 3.084 3.734 . 0 0 "[ . 1 . 2 ]" 1
90 1 7 G H4' 1 7 G H8 4.200 3.400 5.000 4.261 3.743 4.525 . 0 0 "[ . 1 . 2 ]" 1
91 1 6 U H2' 1 7 G H4' 3.200 2.200 4.200 4.373 4.250 4.615 0.415 22 0 "[ . 1 . 2 ]" 1
92 1 7 G H1' 1 7 G H4' 3.200 2.200 4.200 3.359 3.024 3.800 . 0 0 "[ . 1 . 2 ]" 1
93 1 7 G H3' 1 7 G H5' 3.500 . 5.200 2.301 2.143 2.485 . 0 0 "[ . 1 . 2 ]" 1
94 1 7 G H4' 1 7 G H5' 3.000 . 4.200 2.822 2.703 2.965 . 0 0 "[ . 1 . 2 ]" 1
95 1 7 G H2' 1 7 G H5' 3.500 . 5.200 4.493 4.292 4.655 . 0 0 "[ . 1 . 2 ]" 1
96 1 7 G H1' 1 8 C H6 4.200 3.400 5.000 4.222 3.872 4.569 . 0 0 "[ . 1 . 2 ]" 1
97 1 8 C H1' 1 8 C H6 3.200 2.200 4.200 3.642 3.589 3.712 . 0 0 "[ . 1 . 2 ]" 1
98 1 8 C H2' 1 8 C H6 4.200 3.400 5.000 3.453 3.268 3.671 0.132 19 0 "[ . 1 . 2 ]" 1
99 1 8 C H3' 1 8 C H6 2.500 . 3.200 2.628 2.163 3.015 . 0 0 "[ . 1 . 2 ]" 1
100 1 8 C H6 1 9 U H6 4.200 3.200 5.200 4.314 3.711 4.838 . 0 0 "[ . 1 . 2 ]" 1
101 1 7 G H3' 1 8 C H5 4.200 3.400 5.000 3.951 3.451 4.418 . 0 0 "[ . 1 . 2 ]" 1
102 1 7 G H1' 1 8 C H5 4.200 3.400 5.000 4.970 4.698 5.115 0.115 6 0 "[ . 1 . 2 ]" 1
103 1 7 G H2' 1 8 C H5 4.200 3.400 5.000 3.603 3.301 3.855 0.099 3 0 "[ . 1 . 2 ]" 1
104 1 8 C H1' 1 9 U H6 4.200 3.200 5.200 5.406 5.261 5.497 0.297 20 0 "[ . 1 . 2 ]" 1
105 1 7 G H2' 1 8 C H1' 4.200 3.400 5.000 4.707 4.299 5.102 0.102 19 0 "[ . 1 . 2 ]" 1
106 1 8 C H2' 1 9 U H6 2.800 . 3.800 2.731 2.616 2.993 . 0 0 "[ . 1 . 2 ]" 1
107 1 7 G H2' 1 8 C H2' 4.200 3.400 5.000 4.992 4.845 5.134 0.134 17 0 "[ . 1 . 2 ]" 1
108 1 8 C H2' 1 9 U H5 4.200 3.200 5.200 4.756 4.484 5.090 . 0 0 "[ . 1 . 2 ]" 1
109 1 8 C H2' 1 9 U H3' 3.500 . 5.200 4.265 4.156 4.419 . 0 0 "[ . 1 . 2 ]" 1
110 1 8 C H2' 1 9 U H2' 3.500 2.500 4.500 4.014 3.852 4.197 . 0 0 "[ . 1 . 2 ]" 1
111 1 8 C H3' 1 9 U H2' 4.200 3.200 5.200 5.528 5.425 5.686 0.486 16 0 "[ . 1 . 2 ]" 1
112 1 8 C H4' 1 8 C H6 4.200 3.200 5.200 4.164 4.017 4.257 . 0 0 "[ . 1 . 2 ]" 1
113 1 9 U H3' 1 9 U H6 3.600 2.600 4.600 4.402 4.002 4.653 0.053 9 0 "[ . 1 . 2 ]" 1
114 1 8 C H3' 1 9 U H6 4.200 3.400 5.000 3.138 3.014 3.282 0.386 20 0 "[ . 1 . 2 ]" 1
115 1 9 U H2' 1 9 U H5 4.200 3.200 5.200 4.616 4.467 4.766 . 0 0 "[ . 1 . 2 ]" 1
116 1 8 C H3' 1 9 U H5 3.600 2.600 4.600 3.981 3.532 4.440 . 0 0 "[ . 1 . 2 ]" 1
117 1 9 U H1' 1 9 U H6 3.600 2.600 4.600 3.625 3.592 3.659 . 0 0 "[ . 1 . 2 ]" 1
118 1 9 U H1' 1 9 U H4' 3.600 2.600 4.600 3.585 3.408 3.771 . 0 0 "[ . 1 . 2 ]" 1
119 1 9 U H2' 1 9 U H6 3.600 2.600 4.600 2.760 2.571 2.936 0.029 22 0 "[ . 1 . 2 ]" 1
120 1 8 C H6 1 9 U H2' 4.200 3.400 5.400 6.274 6.016 6.572 1.172 16 24 [***************+***-****] 1
121 1 9 U H2' 1 9 U H5' 3.500 . 5.200 3.196 2.823 3.655 . 0 0 "[ . 1 . 2 ]" 1
122 1 10 G H8 1 13 A H1' 4.200 3.200 5.200 5.305 5.029 5.439 0.239 23 0 "[ . 1 . 2 ]" 1
123 1 9 U H2' 1 10 G H8 3.600 2.600 4.600 3.125 2.579 3.797 0.021 18 0 "[ . 1 . 2 ]" 1
124 1 10 G H8 1 13 A H2' 4.200 3.200 5.200 3.980 3.055 4.656 0.145 18 0 "[ . 1 . 2 ]" 1
125 1 9 U H3' 1 10 G H8 3.600 2.600 4.600 4.284 3.392 4.658 0.058 11 0 "[ . 1 . 2 ]" 1
126 1 10 G H8 1 14 U H5 3.500 . 5.200 4.379 3.376 5.287 0.087 16 0 "[ . 1 . 2 ]" 1
127 1 10 G H1' 1 10 G Q2 3.500 . 5.200 5.284 5.145 5.400 0.200 18 0 "[ . 1 . 2 ]" 1
128 1 10 G H1' 1 11 A H1' 3.500 . 5.200 4.160 3.466 4.862 . 0 0 "[ . 1 . 2 ]" 1
129 1 10 G H1' 1 11 A H2' 3.500 . 5.200 5.500 5.257 5.763 0.563 9 3 "[ . +1- . 2* ]" 1
130 1 10 G H1' 1 11 A H3' 3.500 . 5.200 4.538 4.097 5.057 . 0 0 "[ . 1 . 2 ]" 1
131 1 9 U H5' 1 10 G H1' 3.500 . 5.200 4.971 4.178 5.349 0.149 10 0 "[ . 1 . 2 ]" 1
132 1 9 U H4' 1 10 G H2' 3.200 2.200 4.200 4.117 3.810 4.307 0.107 20 0 "[ . 1 . 2 ]" 1
133 1 9 U H3' 1 10 G H2' 3.500 2.500 4.500 2.510 2.288 3.194 0.212 12 0 "[ . 1 . 2 ]" 1
134 1 9 U H2' 1 10 G H2' 3.200 2.200 4.200 2.652 2.100 3.967 0.100 14 0 "[ . 1 . 2 ]" 1
135 1 10 G H2' 1 10 G H5' 4.200 3.400 5.000 4.669 4.163 5.046 0.046 23 0 "[ . 1 . 2 ]" 1
136 1 10 G H4' 1 13 A H1' 3.800 2.100 5.800 5.993 5.689 6.256 0.456 24 0 "[ . 1 . 2 ]" 1
137 1 9 U H2' 1 10 G H4' 3.500 . 5.200 4.809 4.253 5.371 0.171 16 0 "[ . 1 . 2 ]" 1
138 1 9 U H3' 1 10 G H4' 3.500 . 5.200 3.572 3.255 3.969 . 0 0 "[ . 1 . 2 ]" 1
139 1 10 G H4' 1 12 G H2' 3.500 . 5.200 4.604 4.071 5.426 0.226 4 0 "[ . 1 . 2 ]" 1
140 1 10 G H4' 1 11 A H8 4.200 3.200 5.200 3.161 2.890 4.302 0.310 12 0 "[ . 1 . 2 ]" 1
141 1 10 G H4' 1 13 A H2' 3.200 2.200 4.200 3.708 2.912 4.427 0.227 12 0 "[ . 1 . 2 ]" 1
142 1 10 G H4' 1 11 A H4' 4.200 3.200 5.200 4.375 3.592 4.996 . 0 0 "[ . 1 . 2 ]" 1
143 1 10 G H4' 1 11 A H3' 4.200 3.200 5.200 4.107 3.579 4.814 . 0 0 "[ . 1 . 2 ]" 1
144 1 10 G H4' 1 10 G H5' 2.800 . 3.800 2.599 2.210 2.786 . 0 0 "[ . 1 . 2 ]" 1
145 1 10 G H4' 1 10 G H5'' 2.800 . 3.800 2.481 2.200 3.010 . 0 0 "[ . 1 . 2 ]" 1
146 1 10 G H5' 1 13 A H2' 3.500 . 5.200 4.135 2.422 4.957 . 0 0 "[ . 1 . 2 ]" 1
147 1 10 G H5'' 1 13 A H2' 3.500 . 5.200 4.633 3.210 5.406 0.206 23 0 "[ . 1 . 2 ]" 1
148 1 9 U H4' 1 10 G H5' 4.200 3.400 5.000 5.023 4.671 5.430 0.430 23 0 "[ . 1 . 2 ]" 1
149 1 9 U H3' 1 10 G H5' 2.800 . 3.800 3.091 2.729 3.808 0.008 18 0 "[ . 1 . 2 ]" 1
150 1 11 A H62 1 11 A H8 4.200 3.200 5.200 4.799 4.699 4.882 . 0 0 "[ . 1 . 2 ]" 1
151 1 11 A H1' 1 11 A H8 2.400 . 2.900 2.525 2.340 2.678 . 0 0 "[ . 1 . 2 ]" 1
152 1 11 A H8 1 13 A H1' 4.200 3.200 5.200 4.057 3.432 4.807 . 0 0 "[ . 1 . 2 ]" 1
153 1 11 A H8 1 12 G H2' 2.800 . 3.800 2.081 1.758 2.317 0.042 24 0 "[ . 1 . 2 ]" 1
154 1 11 A H2' 1 11 A H8 2.800 . 3.800 3.219 2.720 3.641 . 0 0 "[ . 1 . 2 ]" 1
155 1 11 A H3' 1 11 A H8 3.200 2.200 4.200 4.272 4.068 4.663 0.463 5 0 "[ . 1 . 2 ]" 1
156 1 11 A H8 1 12 G H4' 4.200 3.200 5.200 5.385 5.274 5.539 0.339 9 0 "[ . 1 . 2 ]" 1
157 1 11 A H8 1 12 G H5' 4.200 3.200 5.200 3.912 3.033 4.910 0.167 4 0 "[ . 1 . 2 ]" 1
158 1 11 A H8 1 12 G H8 4.200 3.200 5.200 3.074 2.755 3.408 0.445 23 0 "[ . 1 . 2 ]" 1
159 1 11 A H1' 1 12 G H8 2.800 . 3.800 3.226 2.338 4.071 0.271 5 0 "[ . 1 . 2 ]" 1
160 1 10 G H3' 1 11 A H1' 3.500 2.500 4.500 4.537 4.040 4.827 0.327 12 0 "[ . 1 . 2 ]" 1
161 1 10 G H4' 1 11 A H1' 3.500 2.200 4.500 2.196 1.826 2.830 0.374 6 0 "[ . 1 . 2 ]" 1
162 1 11 A H1' 1 12 G H4' 4.000 2.800 5.200 5.136 3.931 5.439 0.239 20 0 "[ . 1 . 2 ]" 1
163 1 11 A H1' 1 12 G H5' 3.800 2.800 4.800 4.094 3.424 4.978 0.178 12 0 "[ . 1 . 2 ]" 1
164 1 10 G H5' 1 11 A H1' 4.200 3.200 5.200 3.361 2.854 4.064 0.346 24 0 "[ . 1 . 2 ]" 1
165 1 11 A H1' 1 12 G H2' 2.800 . 3.800 3.299 2.741 3.862 0.062 5 0 "[ . 1 . 2 ]" 1
166 1 11 A H2' 1 12 G H8 3.500 . 5.200 2.601 2.003 4.072 . 0 0 "[ . 1 . 2 ]" 1
167 1 11 A H2' 1 12 G H3' 4.200 3.200 5.000 3.476 2.849 4.342 0.351 24 0 "[ . 1 . 2 ]" 1
168 1 11 A H3' 1 12 G H5' 3.500 2.500 4.500 2.586 2.131 3.174 0.369 20 0 "[ . 1 . 2 ]" 1
169 1 11 A H4' 1 12 G H5' 4.200 3.400 5.000 4.663 4.294 5.238 0.238 12 0 "[ . 1 . 2 ]" 1
170 1 11 A H3' 1 11 A H5' 3.500 2.800 4.200 2.994 2.629 3.590 0.171 24 0 "[ . 1 . 2 ]" 1
171 1 11 A H3' 1 11 A H5'' 2.500 . 3.200 2.634 2.276 3.051 . 0 0 "[ . 1 . 2 ]" 1
172 1 10 G H4' 1 11 A H5' 4.000 2.800 5.200 5.134 4.371 5.469 0.269 16 0 "[ . 1 . 2 ]" 1
173 1 10 G H4' 1 11 A H5'' 4.000 2.800 5.200 3.829 2.809 5.025 . 0 0 "[ . 1 . 2 ]" 1
174 1 11 A H5' 1 12 G H5' 4.200 3.200 5.200 5.280 4.724 5.607 0.407 24 0 "[ . 1 . 2 ]" 1
175 1 11 A H5'' 1 12 G H5' 4.200 3.200 5.200 5.024 3.986 5.454 0.254 24 0 "[ . 1 . 2 ]" 1
176 1 11 A H2 1 11 A H3' 3.500 2.700 4.300 3.747 3.349 4.336 0.036 20 0 "[ . 1 . 2 ]" 1
177 1 11 A H2 1 11 A H5' 3.500 2.500 4.500 3.563 2.782 4.409 . 0 0 "[ . 1 . 2 ]" 1
178 1 12 G H8 1 13 A H1' 4.200 3.200 5.200 5.327 5.242 5.441 0.241 5 0 "[ . 1 . 2 ]" 1
179 1 12 G H3' 1 12 G H8 3.500 2.500 4.500 4.524 4.127 4.990 0.490 24 0 "[ . 1 . 2 ]" 1
180 1 12 G H2' 1 12 G H8 2.800 . 3.800 2.177 1.900 2.749 . 0 0 "[ . 1 . 2 ]" 1
181 1 12 G H5' 1 12 G H8 3.500 2.500 4.500 3.602 2.614 4.709 0.209 12 0 "[ . 1 . 2 ]" 1
182 1 11 A H8 1 12 G H1' 4.200 3.200 5.200 4.618 4.139 5.319 0.119 22 0 "[ . 1 . 2 ]" 1
183 1 12 G H1' 1 13 A H2 3.600 . 5.300 4.907 3.155 5.626 0.326 17 0 "[ . 1 . 2 ]" 1
184 1 12 G H1' 1 12 G H8 3.200 2.200 4.200 3.446 2.991 3.838 . 0 0 "[ . 1 . 2 ]" 1
185 1 12 G H2' 1 13 A H5' 4.200 3.400 5.000 4.879 4.022 5.294 0.294 16 0 "[ . 1 . 2 ]" 1
186 1 12 G H2' 1 13 A H2' 4.200 3.200 5.000 3.342 2.958 4.071 0.242 1 0 "[ . 1 . 2 ]" 1
187 1 12 G H3' 1 13 A H5' 4.200 3.400 5.000 4.338 3.001 5.224 0.399 18 0 "[ . 1 . 2 ]" 1
188 1 12 G H3' 1 13 A H2' 4.200 3.400 5.400 4.140 3.359 4.841 0.041 12 0 "[ . 1 . 2 ]" 1
189 1 11 A H3' 1 12 G H4' 3.600 . 5.300 4.530 3.989 5.012 . 0 0 "[ . 1 . 2 ]" 1
190 1 10 G H3' 1 12 G H4' 3.600 . 5.300 4.523 3.986 5.001 . 0 0 "[ . 1 . 2 ]" 1
191 1 11 A H2' 1 12 G H4' 3.600 . 5.300 4.220 3.938 4.562 . 0 0 "[ . 1 . 2 ]" 1
192 1 12 G H4' 1 12 G H5' 2.800 . 3.800 2.859 2.253 3.035 . 0 0 "[ . 1 . 2 ]" 1
193 1 12 G H4' 1 12 G H5'' 2.800 . 3.800 2.705 2.421 2.957 . 0 0 "[ . 1 . 2 ]" 1
194 1 13 A H8 1 14 U H1' 3.600 2.600 4.600 4.461 3.432 4.706 0.106 5 0 "[ . 1 . 2 ]" 1
195 1 13 A H2' 1 13 A H8 4.200 3.400 5.000 3.738 3.126 4.569 0.274 3 0 "[ . 1 . 2 ]" 1
196 1 14 U H3' 1 14 U H6 2.800 . 3.800 2.163 1.932 2.500 . 0 0 "[ . 1 . 2 ]" 1
197 1 13 A H4' 1 14 U H6 4.200 3.200 5.200 4.147 3.375 4.481 . 0 0 "[ . 1 . 2 ]" 1
198 1 13 A H4' 1 14 U H5 4.200 3.200 5.200 5.247 4.778 5.424 0.224 17 0 "[ . 1 . 2 ]" 1
199 1 14 U H3' 1 14 U H5 3.600 2.600 4.600 4.203 3.957 4.491 . 0 0 "[ . 1 . 2 ]" 1
200 1 13 A H3' 1 14 U H5 4.200 3.200 5.200 4.841 4.317 5.255 0.055 23 0 "[ . 1 . 2 ]" 1
201 1 9 U H2' 1 14 U H5 4.600 3.800 5.400 5.363 4.691 5.510 0.110 16 0 "[ . 1 . 2 ]" 1
202 1 14 U H1' 1 14 U H6 4.200 3.200 5.200 3.669 3.628 3.712 . 0 0 "[ . 1 . 2 ]" 1
203 1 13 A H2 1 14 U H1' 4.200 3.200 5.200 5.174 4.078 5.544 0.344 17 0 "[ . 1 . 2 ]" 1
204 1 13 A H4' 1 14 U H1' 4.200 3.200 5.200 5.356 4.532 5.608 0.408 21 0 "[ . 1 . 2 ]" 1
205 1 14 U H2' 1 15 G H8 3.600 2.600 4.600 2.527 2.384 2.856 0.216 12 0 "[ . 1 . 2 ]" 1
206 1 14 U H3' 1 15 G H8 3.600 2.600 4.600 2.747 2.484 3.163 0.116 21 0 "[ . 1 . 2 ]" 1
207 1 14 U H6 1 15 G H8 4.200 3.400 5.000 4.268 3.962 4.574 . 0 0 "[ . 1 . 2 ]" 1
208 1 15 G H1' 1 15 G H8 3.200 2.200 4.200 3.777 3.725 3.797 . 0 0 "[ . 1 . 2 ]" 1
209 1 15 G H3' 1 15 G H8 2.500 . 3.200 2.606 2.255 2.923 . 0 0 "[ . 1 . 2 ]" 1
210 1 15 G H8 1 16 C H5 4.200 3.200 5.000 3.276 3.120 3.603 0.080 12 0 "[ . 1 . 2 ]" 1
211 1 15 G H1' 1 16 C H6 4.200 3.400 5.000 4.520 4.379 4.683 . 0 0 "[ . 1 . 2 ]" 1
212 1 14 U H2' 1 15 G H1' 2.500 . 3.200 2.829 2.552 2.989 . 0 0 "[ . 1 . 2 ]" 1
213 1 14 U H5 1 15 G H1' 4.200 3.200 5.200 5.223 3.928 5.386 0.186 20 0 "[ . 1 . 2 ]" 1
214 1 14 U H1' 1 15 G H1' 4.200 3.200 5.000 3.844 3.622 4.099 . 0 0 "[ . 1 . 2 ]" 1
215 1 15 G H2' 1 16 C H6 2.500 . 3.200 2.254 2.005 2.868 . 0 0 "[ . 1 . 2 ]" 1
216 1 15 G H2' 1 15 G H8 4.200 3.400 5.000 3.758 3.635 4.017 . 0 0 "[ . 1 . 2 ]" 1
217 1 14 U H1' 1 15 G H2' 5.000 4.000 6.000 6.370 6.205 6.541 0.541 23 1 "[ . 1 . 2 + ]" 1
218 1 15 G H2' 1 16 C H4' 2.800 . 3.800 3.931 3.783 4.072 0.272 1 0 "[ . 1 . 2 ]" 1
219 1 15 G H2' 1 16 C H1' 4.200 3.200 5.000 3.084 2.987 3.570 0.213 17 0 "[ . 1 . 2 ]" 1
220 1 15 G H3' 1 16 C H6 3.200 2.200 4.200 2.529 2.437 2.616 . 0 0 "[ . 1 . 2 ]" 1
221 1 15 G H3' 1 16 C H5 4.200 3.400 5.000 3.826 3.575 3.994 . 0 0 "[ . 1 . 2 ]" 1
222 1 14 U H2' 1 15 G H3' 3.200 2.400 4.000 3.971 3.775 4.104 0.104 19 0 "[ . 1 . 2 ]" 1
223 1 15 G H4' 1 16 C H6 4.000 2.800 5.200 5.272 5.218 5.343 0.143 1 0 "[ . 1 . 2 ]" 1
224 1 14 U H2' 1 15 G H4' 3.200 2.400 4.000 3.277 2.874 3.476 . 0 0 "[ . 1 . 2 ]" 1
225 1 15 G H4' 1 15 G H8 4.200 3.200 5.000 3.922 3.785 4.020 . 0 0 "[ . 1 . 2 ]" 1
226 1 15 G H5' 1 15 G H8 4.200 3.400 5.000 3.444 3.366 3.593 0.034 10 0 "[ . 1 . 2 ]" 1
227 1 15 G H3' 1 15 G H5' 2.800 . 3.800 3.688 3.635 3.728 . 0 0 "[ . 1 . 2 ]" 1
228 1 14 U H2' 1 15 G H5' 2.500 . 3.200 2.999 2.528 3.257 0.057 10 0 "[ . 1 . 2 ]" 1
229 1 15 G H8 1 16 C H6 3.200 2.200 4.200 3.630 3.459 3.846 . 0 0 "[ . 1 . 2 ]" 1
230 1 16 C H3' 1 16 C H6 2.500 . 3.200 3.246 3.116 3.381 0.181 16 0 "[ . 1 . 2 ]" 1
231 1 16 C H1' 1 16 C H6 3.200 2.200 4.200 3.361 3.325 3.390 . 0 0 "[ . 1 . 2 ]" 1
232 1 15 G H3' 1 16 C H1' 4.200 3.400 5.000 5.117 5.063 5.202 0.202 4 0 "[ . 1 . 2 ]" 1
233 1 16 C H2' 1 17 C H6 2.500 . 3.200 3.187 2.630 3.390 0.190 24 0 "[ . 1 . 2 ]" 1
234 1 16 C H2' 1 16 C H6 4.200 3.400 5.000 4.268 4.226 4.312 . 0 0 "[ . 1 . 2 ]" 1
235 1 16 C H2' 1 17 C H1' 3.200 2.200 4.200 4.251 3.724 4.385 0.185 14 0 "[ . 1 . 2 ]" 1
236 1 16 C H3' 1 17 C H5 4.200 3.400 5.000 3.300 3.082 3.824 0.318 12 0 "[ . 1 . 2 ]" 1
237 1 16 C H3' 1 17 C H6 3.600 3.000 4.200 2.827 2.752 2.957 0.248 2 0 "[ . 1 . 2 ]" 1
238 1 17 C H6 1 18 C H1' 4.200 3.400 5.200 5.315 5.131 5.440 0.240 24 0 "[ . 1 . 2 ]" 1
239 1 17 C H3' 1 17 C H6 2.500 . 3.200 3.207 2.562 3.374 0.174 15 0 "[ . 1 . 2 ]" 1
240 1 17 C H2' 1 17 C H6 4.200 3.400 5.000 4.106 3.833 4.257 . 0 0 "[ . 1 . 2 ]" 1
241 1 17 C H2' 1 18 C H6 2.500 . 3.200 3.312 3.227 3.402 0.202 4 0 "[ . 1 . 2 ]" 1
242 1 17 C H3' 1 18 C H6 2.500 . 3.300 1.629 1.591 1.673 0.109 23 0 "[ . 1 . 2 ]" 1
243 1 17 C H3' 1 17 C H5' 3.500 . 5.200 3.047 2.178 3.810 . 0 0 "[ . 1 . 2 ]" 1
244 1 17 C H4' 1 17 C H5' 3.000 . 4.200 2.372 2.195 2.821 . 0 0 "[ . 1 . 2 ]" 1
245 1 18 C H2' 1 18 C H6 4.200 3.400 5.000 4.239 4.197 4.295 . 0 0 "[ . 1 . 2 ]" 1
246 1 18 C H3' 1 18 C H6 2.500 . 3.200 2.946 2.791 3.065 . 0 0 "[ . 1 . 2 ]" 1
247 1 17 C H3' 1 18 C H5 3.500 2.700 4.300 3.450 2.893 3.813 . 0 0 "[ . 1 . 2 ]" 1
248 1 18 C H1' 1 19 G H8 4.200 3.400 5.000 4.887 4.515 5.079 0.079 2 0 "[ . 1 . 2 ]" 1
249 1 17 C H3' 1 18 C H1' 4.200 3.400 5.000 3.705 3.529 3.898 . 0 0 "[ . 1 . 2 ]" 1
250 1 17 C H2' 1 18 C H1' 3.200 2.200 4.200 2.573 2.322 2.798 . 0 0 "[ . 1 . 2 ]" 1
251 1 18 C H2' 1 19 G H8 2.500 . 3.200 2.820 2.283 3.207 0.007 11 0 "[ . 1 . 2 ]" 1
252 1 18 C H2' 1 19 G H1' 4.200 3.400 5.000 3.340 3.282 3.402 0.118 17 0 "[ . 1 . 2 ]" 1
253 1 17 C H2' 1 18 C H2' 4.200 3.400 5.200 5.133 4.953 5.277 0.077 22 0 "[ . 1 . 2 ]" 1
254 1 18 C H3' 1 19 G H8 2.600 . 3.400 2.585 2.311 2.784 . 0 0 "[ . 1 . 2 ]" 1
255 1 18 C H3' 1 18 C H5 3.200 2.200 4.200 4.298 4.240 4.354 0.154 20 0 "[ . 1 . 2 ]" 1
256 1 17 C H2' 1 18 C H3' 4.200 3.400 5.000 5.151 5.040 5.265 0.265 6 0 "[ . 1 . 2 ]" 1
257 1 18 C H6 1 19 G H8 4.200 3.400 5.000 4.538 4.329 4.671 . 0 0 "[ . 1 . 2 ]" 1
258 1 19 G H1' 1 19 G H8 3.200 2.200 4.200 3.435 3.400 3.500 . 0 0 "[ . 1 . 2 ]" 1
259 1 19 G H3' 1 19 G H8 3.200 2.500 3.900 3.765 3.499 3.965 0.065 16 0 "[ . 1 . 2 ]" 1
260 1 19 G H1' 1 20 U H6 4.200 3.400 5.000 5.023 4.900 5.142 0.142 13 0 "[ . 1 . 2 ]" 1
261 1 19 G H2' 1 20 U H6 2.500 . 3.200 2.856 2.489 3.243 0.043 19 0 "[ . 1 . 2 ]" 1
262 1 19 G H2' 1 19 G H8 4.200 3.400 5.000 4.515 4.472 4.555 . 0 0 "[ . 1 . 2 ]" 1
263 1 19 G H3' 1 20 U H6 2.600 . 3.400 2.310 2.092 2.422 . 0 0 "[ . 1 . 2 ]" 1
264 1 19 G H3' 1 20 U H5 4.200 3.400 5.000 3.696 3.215 4.458 0.185 12 0 "[ . 1 . 2 ]" 1
265 1 19 G H3' 1 20 U H1' 4.200 3.400 5.000 4.582 3.850 5.114 0.114 12 0 "[ . 1 . 2 ]" 1
266 1 19 G H4' 1 20 U H6 4.200 3.200 5.200 5.151 5.034 5.284 0.084 4 0 "[ . 1 . 2 ]" 1
267 1 19 G H4' 1 19 G H8 4.200 3.200 5.200 4.531 4.428 4.623 . 0 0 "[ . 1 . 2 ]" 1
268 1 19 G H1' 1 19 G H4' 3.200 2.500 3.900 3.447 3.305 3.572 . 0 0 "[ . 1 . 2 ]" 1
269 1 19 G H3' 1 19 G H5' 3.500 . 5.200 3.731 3.685 3.770 . 0 0 "[ . 1 . 2 ]" 1
270 1 20 U H1' 1 20 U H6 3.200 2.200 4.200 3.374 3.304 3.420 . 0 0 "[ . 1 . 2 ]" 1
271 1 19 G H2' 1 20 U H5 4.200 3.200 5.200 4.711 4.263 5.275 0.075 4 0 "[ . 1 . 2 ]" 1
272 1 19 G H8 1 20 U H5 4.200 3.200 5.200 4.570 4.164 4.964 . 0 0 "[ . 1 . 2 ]" 1
273 1 20 U H3' 1 20 U H5 4.200 3.400 5.000 4.834 4.101 5.030 0.030 13 0 "[ . 1 . 2 ]" 1
274 1 20 U H2' 1 20 U H5 4.200 3.200 5.200 5.465 5.417 5.532 0.332 5 0 "[ . 1 . 2 ]" 1
275 1 20 U H2' 1 20 U H6 4.200 3.400 5.000 4.100 4.064 4.179 . 0 0 "[ . 1 . 2 ]" 1
276 1 20 U H2' 1 21 C H3' 3.200 2.200 4.200 4.245 3.885 4.309 0.109 9 0 "[ . 1 . 2 ]" 1
277 1 20 U H2' 1 21 C H1' 4.200 3.200 5.000 3.136 3.028 3.524 0.172 20 0 "[ . 1 . 2 ]" 1
278 1 20 U H3' 1 20 U H6 2.500 . 3.200 3.286 2.842 3.503 0.303 13 0 "[ . 1 . 2 ]" 1
279 1 20 U H3' 1 21 C H5' 3.200 2.500 3.900 3.445 3.164 3.979 0.079 6 0 "[ . 1 . 2 ]" 1
280 1 20 U H4' 1 20 U H6 4.000 2.800 5.200 3.995 3.719 4.195 . 0 0 "[ . 1 . 2 ]" 1
281 1 20 U H1' 1 20 U H4' 3.200 2.500 3.900 3.466 3.254 3.729 . 0 0 "[ . 1 . 2 ]" 1
282 1 21 C H1' 1 21 C H6 4.000 2.800 5.200 3.335 3.225 3.494 . 0 0 "[ . 1 . 2 ]" 1
283 1 21 C H3' 1 21 C H6 2.500 . 3.200 3.505 2.565 3.798 0.598 19 4 "[ . 1* . +2*- ]" 1
284 1 20 U H2' 1 21 C H6 2.500 . 3.200 2.472 1.919 2.934 . 0 0 "[ . 1 . 2 ]" 1
285 1 21 C H2' 1 21 C H6 4.200 3.400 5.000 4.037 3.865 4.194 . 0 0 "[ . 1 . 2 ]" 1
286 1 20 U H3' 1 21 C H5 4.200 3.400 5.000 3.968 3.146 4.469 0.254 4 0 "[ . 1 . 2 ]" 1
287 1 20 U H2' 1 21 C H5 4.200 3.400 5.000 4.534 3.716 4.833 . 0 0 "[ . 1 . 2 ]" 1
288 1 20 U H3' 1 21 C H1' 4.200 3.400 5.000 5.109 4.863 5.359 0.359 12 0 "[ . 1 . 2 ]" 1
289 1 20 U H3' 1 21 C H3' 4.000 2.800 5.200 4.988 4.111 5.594 0.394 19 0 "[ . 1 . 2 ]" 1
290 1 21 C H4' 1 21 C H6 4.000 2.800 5.200 4.142 3.945 4.290 . 0 0 "[ . 1 . 2 ]" 1
291 1 21 C H1' 1 21 C H4' 3.200 2.500 3.900 2.641 2.345 3.575 0.155 21 0 "[ . 1 . 2 ]" 1
292 1 21 C H3' 1 21 C H5' 3.500 . 5.200 3.742 3.506 3.824 . 0 0 "[ . 1 . 2 ]" 1
293 1 21 C H4' 1 21 C H5' 3.000 . 4.200 2.421 2.220 2.655 . 0 0 "[ . 1 . 2 ]" 1
294 1 2 G H1 1 3 C H1' 3.600 3.100 4.100 3.549 3.305 3.689 . 0 0 "[ . 1 . 2 ]" 1
295 1 2 G H1 1 3 C H41 3.500 . 5.200 4.545 4.395 4.711 . 0 0 "[ . 1 . 2 ]" 1
296 1 2 G H1 1 3 C H42 3.500 . 5.200 5.213 5.061 5.289 0.089 2 0 "[ . 1 . 2 ]" 1
297 1 2 G H1 1 19 G H1 3.500 . 5.200 3.421 3.112 3.669 . 0 0 "[ . 1 . 2 ]" 1
298 1 2 G H1 1 20 U H3 2.500 . 3.200 1.754 1.709 1.788 0.091 21 0 "[ . 1 . 2 ]" 1
299 1 2 G H1 1 21 C H41 3.500 . 5.200 5.211 4.323 5.366 0.166 22 0 "[ . 1 . 2 ]" 1
300 1 2 G H1 1 21 C H6 3.500 . 5.200 4.313 4.094 4.619 . 0 0 "[ . 1 . 2 ]" 1
301 1 2 G H21 1 3 C H6 3.500 . 5.200 5.270 5.088 5.422 0.222 19 0 "[ . 1 . 2 ]" 1
302 1 2 G H21 1 20 U H1' 4.200 3.400 5.000 4.933 4.299 5.081 0.081 22 0 "[ . 1 . 2 ]" 1
303 1 2 G H22 1 21 C H2' 3.500 . 5.200 4.148 3.819 4.366 . 0 0 "[ . 1 . 2 ]" 1
304 1 2 G H22 1 21 C H3' 3.500 . 5.200 5.457 5.380 5.629 0.429 5 0 "[ . 1 . 2 ]" 1
305 1 3 C H41 1 20 U H3 3.500 . 5.200 4.121 3.620 4.326 . 0 0 "[ . 1 . 2 ]" 1
306 1 3 C H42 1 20 U H3 3.500 . 5.200 5.133 4.659 5.273 0.073 2 0 "[ . 1 . 2 ]" 1
307 1 4 G H1 1 17 C H41 3.200 2.200 4.200 2.719 2.200 3.274 0.000 1 0 "[ . 1 . 2 ]" 1
308 1 4 G H1 1 17 C H42 3.200 2.200 4.200 3.052 2.718 3.421 . 0 0 "[ . 1 . 2 ]" 1
309 1 4 G H1 1 18 C H41 2.500 . 3.200 3.013 2.930 3.092 . 0 0 "[ . 1 . 2 ]" 1
310 1 4 G H1 1 18 C H42 3.200 2.200 4.200 4.352 4.280 4.424 0.224 14 0 "[ . 1 . 2 ]" 1
311 1 4 G H1 1 19 G H1' 3.300 2.500 4.100 3.675 3.266 3.901 . 0 0 "[ . 1 . 2 ]" 1
312 1 4 G H1 1 19 G H2' 3.500 . 5.200 5.285 5.081 5.385 0.185 9 0 "[ . 1 . 2 ]" 1
313 1 4 G H1 1 19 G H8 3.500 . 5.200 3.667 3.372 3.943 . 0 0 "[ . 1 . 2 ]" 1
314 1 4 G H8 1 19 G H1 3.500 . 5.200 3.805 3.381 4.087 . 0 0 "[ . 1 . 2 ]" 1
315 1 5 G H1 1 7 G H1 3.300 2.600 4.000 3.996 3.643 4.105 0.105 9 0 "[ . 1 . 2 ]" 1
316 1 5 G H1 1 18 C H1' 3.300 2.500 4.100 4.137 3.769 4.312 0.212 17 0 "[ . 1 . 2 ]" 1
317 1 5 G H1 1 16 C H41 4.200 3.400 5.000 3.487 3.320 3.981 0.080 12 0 "[ . 1 . 2 ]" 1
318 1 5 G H1 1 17 C H41 2.500 . 3.200 1.732 1.645 1.844 0.155 11 0 "[ . 1 . 2 ]" 1
319 1 5 G H1 1 17 C H42 3.200 2.200 4.200 3.334 3.200 3.426 . 0 0 "[ . 1 . 2 ]" 1
320 1 7 G H1 1 8 C H1' 3.500 . 5.200 5.398 5.299 5.535 0.335 23 0 "[ . 1 . 2 ]" 1
321 1 7 G H1 1 17 C H1' 4.200 3.400 5.000 5.034 4.890 5.122 0.122 12 0 "[ . 1 . 2 ]" 1
322 1 7 G H1 1 8 C H41 3.500 . 5.200 3.779 3.632 3.937 . 0 0 "[ . 1 . 2 ]" 1
323 1 7 G H1 1 8 C H42 3.200 2.200 4.200 4.337 4.235 4.443 0.243 18 0 "[ . 1 . 2 ]" 1
324 1 7 G H1 1 15 G H1 3.500 . 5.200 3.516 3.164 3.929 . 0 0 "[ . 1 . 2 ]" 1
325 1 7 G H1 1 16 C H41 3.300 2.500 4.100 3.050 2.622 3.382 . 0 0 "[ . 1 . 2 ]" 1
326 1 7 G H1 1 16 C H42 4.200 3.400 5.000 4.585 4.193 4.872 . 0 0 "[ . 1 . 2 ]" 1
327 1 7 G H1 1 17 C H42 4.000 2.800 5.000 4.600 3.905 5.076 0.076 3 0 "[ . 1 . 2 ]" 1
328 1 7 G H1 1 17 C H41 4.200 3.400 5.000 4.057 3.438 4.589 . 0 0 "[ . 1 . 2 ]" 1
329 1 8 C H41 1 15 G H21 4.200 3.400 5.000 4.417 4.163 5.054 0.054 10 0 "[ . 1 . 2 ]" 1
330 1 8 C H41 1 9 U H1' 4.200 3.400 5.000 3.547 3.309 4.003 0.091 10 0 "[ . 1 . 2 ]" 1
331 1 8 C H42 1 9 U H1' 4.200 3.200 5.200 4.122 3.597 4.690 . 0 0 "[ . 1 . 2 ]" 1
332 1 10 G H8 1 11 A Q6 3.500 . 5.200 4.039 2.717 5.031 . 0 0 "[ . 1 . 2 ]" 1
333 1 11 A Q6 1 12 G H2' 3.500 . 5.200 5.256 4.810 5.406 0.206 16 0 "[ . 1 . 2 ]" 1
334 1 11 A Q6 1 12 G H3' 3.500 . 5.200 3.719 3.147 4.524 . 0 0 "[ . 1 . 2 ]" 1
335 1 15 G H1 1 16 C H5 3.500 . 5.200 5.205 5.014 5.268 0.068 12 0 "[ . 1 . 2 ]" 1
336 1 8 C H41 1 15 G H1 3.200 2.200 4.200 2.316 2.110 2.945 0.090 18 0 "[ . 1 . 2 ]" 1
337 1 8 C H42 1 15 G H1 4.200 3.400 5.000 3.838 3.611 4.392 . 0 0 "[ . 1 . 2 ]" 1
338 1 9 U H1' 1 15 G H1 3.600 2.600 4.600 3.082 2.588 3.491 0.012 15 0 "[ . 1 . 2 ]" 1
339 1 15 G H1 1 16 C H1' 3.500 . 5.200 5.220 4.774 5.310 0.110 8 0 "[ . 1 . 2 ]" 1
340 1 5 G H21 1 16 C H41 4.200 3.400 5.000 5.124 5.068 5.170 0.170 17 0 "[ . 1 . 2 ]" 1
341 1 16 C H5 1 17 C H42 3.500 . 5.200 3.816 3.221 4.602 . 0 0 "[ . 1 . 2 ]" 1
342 1 4 G H1 1 18 C H6 3.500 . 5.200 5.389 5.319 5.463 0.263 15 0 "[ . 1 . 2 ]" 1
343 1 18 C H41 1 19 G H8 4.400 3.600 5.200 4.889 4.386 5.202 0.002 7 0 "[ . 1 . 2 ]" 1
344 1 17 C H6 1 18 C H41 4.200 3.600 4.800 5.114 5.053 5.246 0.446 15 0 "[ . 1 . 2 ]" 1
345 1 19 G H1 1 20 U H3 3.500 . 5.200 3.090 2.815 3.307 . 0 0 "[ . 1 . 2 ]" 1
346 1 3 C H41 1 19 G H1 2.500 . 3.200 2.698 2.397 2.850 . 0 0 "[ . 1 . 2 ]" 1
347 1 3 C H42 1 19 G H1 3.200 2.200 4.200 4.210 3.968 4.320 0.120 12 0 "[ . 1 . 2 ]" 1
348 1 3 C H1' 1 20 U H3 3.500 . 5.200 5.220 4.946 5.334 0.134 16 0 "[ . 1 . 2 ]" 1
349 1 20 U H2' 1 20 U H3 3.500 . 5.200 4.221 4.130 4.471 . 0 0 "[ . 1 . 2 ]" 1
350 1 20 U H3 1 20 U H3' 3.500 . 5.200 5.369 4.980 5.510 0.310 10 0 "[ . 1 . 2 ]" 1
351 1 2 G H21 1 20 U H3 4.200 3.400 5.000 3.620 3.552 3.684 . 0 0 "[ . 1 . 2 ]" 1
352 1 20 U H3 1 21 C H41 3.500 . 5.200 4.151 3.288 4.387 . 0 0 "[ . 1 . 2 ]" 1
353 1 20 U H3 1 21 C H42 3.500 . 5.200 4.318 3.244 4.715 . 0 0 "[ . 1 . 2 ]" 1
354 1 20 U H3 1 21 C H6 3.500 . 5.200 3.838 3.536 4.313 . 0 0 "[ . 1 . 2 ]" 1
355 1 20 U H5 1 21 C H41 3.500 . 5.200 5.297 5.223 5.400 0.200 4 0 "[ . 1 . 2 ]" 1
356 1 2 G H1 1 21 C H1' 3.500 . 5.200 2.525 2.261 3.742 . 0 0 "[ . 1 . 2 ]" 1
357 1 8 C H5 1 9 U H6 4.400 3.600 14.400 4.834 3.884 5.581 . 0 0 "[ . 1 . 2 ]" 1
358 1 8 C H6 1 9 U H5 4.400 3.600 14.400 4.816 4.112 5.356 . 0 0 "[ . 1 . 2 ]" 1
359 1 11 A H8 1 12 G H3' 4.400 3.600 14.400 3.304 3.148 3.503 0.452 15 0 "[ . 1 . 2 ]" 1
360 1 12 G H8 1 13 A H2' 4.400 3.600 14.400 4.131 3.377 4.931 0.223 16 0 "[ . 1 . 2 ]" 1
361 1 13 A H1' 1 13 A H8 4.400 3.600 14.400 3.496 3.206 3.665 0.394 13 0 "[ . 1 . 2 ]" 1
362 1 10 G H1' 1 11 A H8 4.400 3.600 14.400 4.046 3.480 4.680 0.120 12 0 "[ . 1 . 2 ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 40
_Distance_constraint_stats_list.Viol_count 276
_Distance_constraint_stats_list.Viol_total 347.242
_Distance_constraint_stats_list.Viol_max 0.146
_Distance_constraint_stats_list.Viol_rms 0.0304
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0151
_Distance_constraint_stats_list.Viol_average_violations_only 0.0524
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 2.910 0.118 10 0 "[ . 1 . 2 ]"
1 2 G 1.502 0.118 4 0 "[ . 1 . 2 ]"
1 3 C 1.125 0.070 4 0 "[ . 1 . 2 ]"
1 4 G 4.577 0.146 5 0 "[ . 1 . 2 ]"
1 5 G 0.879 0.094 8 0 "[ . 1 . 2 ]"
1 7 G 2.936 0.108 3 0 "[ . 1 . 2 ]"
1 8 C 0.540 0.087 3 0 "[ . 1 . 2 ]"
1 15 G 0.540 0.087 3 0 "[ . 1 . 2 ]"
1 16 C 2.936 0.108 3 0 "[ . 1 . 2 ]"
1 17 C 0.879 0.094 8 0 "[ . 1 . 2 ]"
1 18 C 4.577 0.146 5 0 "[ . 1 . 2 ]"
1 19 G 1.125 0.070 4 0 "[ . 1 . 2 ]"
1 20 U 1.502 0.118 4 0 "[ . 1 . 2 ]"
1 21 C 2.910 0.118 10 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 N1 1 21 C N3 2.910 2.410 3.410 2.873 2.695 2.905 . 0 0 "[ . 1 . 2 ]" 2
2 1 1 G O6 1 21 C N4 2.710 2.210 3.210 3.144 2.817 3.216 0.006 15 0 "[ . 1 . 2 ]" 2
3 1 1 G N2 1 21 C O2 3.080 2.580 3.580 2.521 2.501 2.572 0.079 18 0 "[ . 1 . 2 ]" 2
4 1 1 G H1 1 21 C N3 1.890 . 2.390 1.931 1.707 1.997 . 0 0 "[ . 1 . 2 ]" 2
5 1 1 G O6 1 21 C H41 1.710 . 2.210 2.228 1.848 2.328 0.118 10 0 "[ . 1 . 2 ]" 2
6 1 1 G H21 1 21 C O2 2.080 . 2.580 1.581 1.549 1.627 0.031 7 0 "[ . 1 . 2 ]" 2
7 1 2 G O6 1 20 U N3 2.710 2.210 3.210 2.919 2.805 3.043 . 0 0 "[ . 1 . 2 ]" 2
8 1 2 G O6 1 20 U H3 1.710 . 2.210 2.071 1.995 2.164 . 0 0 "[ . 1 . 2 ]" 2
9 1 2 G N1 1 20 U O2 2.710 2.210 3.210 3.196 2.785 3.326 0.116 4 0 "[ . 1 . 2 ]" 2
10 1 2 G H1 1 20 U O2 1.710 . 2.210 2.215 1.841 2.328 0.118 4 0 "[ . 1 . 2 ]" 2
11 1 3 C N3 1 19 G N1 2.910 2.410 3.410 2.981 2.740 3.125 . 0 0 "[ . 1 . 2 ]" 2
12 1 3 C N4 1 19 G O6 2.710 2.210 3.210 3.189 2.807 3.243 0.033 17 0 "[ . 1 . 2 ]" 2
13 1 3 C O2 1 19 G N2 3.080 2.580 3.580 2.664 2.519 2.922 0.061 4 0 "[ . 1 . 2 ]" 2
14 1 3 C N3 1 19 G H1 1.890 . 2.390 1.979 1.738 2.124 . 0 0 "[ . 1 . 2 ]" 2
15 1 3 C H41 1 19 G O6 1.710 . 2.210 2.199 1.810 2.255 0.045 4 0 "[ . 1 . 2 ]" 2
16 1 3 C O2 1 19 G H21 2.080 . 2.580 1.657 1.510 1.914 0.070 4 0 "[ . 1 . 2 ]" 2
17 1 4 G N1 1 18 C N3 2.910 2.410 3.410 2.703 2.648 2.777 . 0 0 "[ . 1 . 2 ]" 2
18 1 4 G O6 1 18 C N4 2.710 2.210 3.210 2.945 2.790 3.109 . 0 0 "[ . 1 . 2 ]" 2
19 1 4 G N2 1 18 C O2 3.080 2.580 3.580 2.467 2.434 2.514 0.146 5 0 "[ . 1 . 2 ]" 2
20 1 4 G H1 1 18 C N3 1.890 . 2.390 1.705 1.652 1.765 . 0 0 "[ . 1 . 2 ]" 2
21 1 4 G O6 1 18 C H41 1.710 . 2.210 2.027 1.864 2.183 . 0 0 "[ . 1 . 2 ]" 2
22 1 4 G H21 1 18 C O2 2.080 . 2.580 1.503 1.459 1.540 0.121 19 0 "[ . 1 . 2 ]" 2
23 1 5 G N1 1 17 C N3 2.910 2.410 3.410 2.976 2.781 3.096 . 0 0 "[ . 1 . 2 ]" 2
24 1 5 G O6 1 17 C N4 2.710 2.210 3.210 2.406 2.288 2.579 . 0 0 "[ . 1 . 2 ]" 2
25 1 5 G N2 1 17 C O2 3.080 2.580 3.580 3.447 2.889 3.637 0.057 8 0 "[ . 1 . 2 ]" 2
26 1 5 G H1 1 17 C N3 1.890 . 2.390 1.987 1.797 2.098 . 0 0 "[ . 1 . 2 ]" 2
27 1 5 G O6 1 17 C H41 1.710 . 2.210 1.609 1.545 1.726 . 0 0 "[ . 1 . 2 ]" 2
28 1 5 G H21 1 17 C O2 2.080 . 2.580 2.485 1.956 2.674 0.094 8 0 "[ . 1 . 2 ]" 2
29 1 7 G N1 1 16 C N3 2.910 2.410 3.410 3.187 3.092 3.264 . 0 0 "[ . 1 . 2 ]" 2
30 1 7 G O6 1 16 C N4 2.710 2.210 3.210 2.636 2.536 2.759 . 0 0 "[ . 1 . 2 ]" 2
31 1 7 G N2 1 16 C O2 3.080 2.580 3.580 3.630 3.533 3.685 0.105 3 0 "[ . 1 . 2 ]" 2
32 1 7 G H1 1 16 C N3 1.890 . 2.390 2.276 2.211 2.362 . 0 0 "[ . 1 . 2 ]" 2
33 1 7 G O6 1 16 C H41 1.710 . 2.210 1.706 1.653 1.787 . 0 0 "[ . 1 . 2 ]" 2
34 1 7 G H21 1 16 C O2 2.080 . 2.580 2.651 2.588 2.688 0.108 3 0 "[ . 1 . 2 ]" 2
35 1 8 C N3 1 15 G N1 2.910 2.410 3.410 2.898 2.643 3.243 . 0 0 "[ . 1 . 2 ]" 2
36 1 8 C N4 1 15 G O6 2.710 2.210 3.210 2.665 2.544 2.778 . 0 0 "[ . 1 . 2 ]" 2
37 1 8 C O2 1 15 G N2 3.080 2.580 3.580 3.020 2.493 3.612 0.087 3 0 "[ . 1 . 2 ]" 2
38 1 8 C N3 1 15 G H1 1.890 . 2.390 1.899 1.635 2.237 . 0 0 "[ . 1 . 2 ]" 2
39 1 8 C H41 1 15 G O6 1.710 . 2.210 1.687 1.596 1.776 . 0 0 "[ . 1 . 2 ]" 2
40 1 8 C O2 1 15 G H21 2.080 . 2.580 2.024 1.529 2.602 0.051 3 0 "[ . 1 . 2 ]" 2
stop_
save_
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