NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
491263 |
2krw   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2krw
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 247
_Distance_constraint_stats_list.Viol_count 308
_Distance_constraint_stats_list.Viol_total 207.850
_Distance_constraint_stats_list.Viol_max 0.266
_Distance_constraint_stats_list.Viol_rms 0.0283
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0070
_Distance_constraint_stats_list.Viol_average_violations_only 0.0613
_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 C 0.000 0.000 . 0 "[ . 1 ]"
1 2 U 0.647 0.083 11 0 "[ . 1 ]"
1 3 C 1.035 0.083 11 0 "[ . 1 ]"
1 4 G 2.821 0.242 1 0 "[ . 1 ]"
1 5 G 2.337 0.242 1 0 "[ . 1 ]"
1 6 . 0.416 0.099 1 0 "[ . 1 ]"
1 7 U 3.405 0.139 11 0 "[ . 1 ]"
1 8 A 2.714 0.139 11 0 "[ . 1 ]"
1 9 C 4.555 0.266 10 0 "[ . 1 ]"
1 10 G 2.546 0.113 10 0 "[ . 1 ]"
1 11 A 1.049 0.084 4 0 "[ . 1 ]"
1 12 A 2.640 0.214 1 0 "[ . 1 ]"
1 13 C 2.649 0.235 9 0 "[ . 1 ]"
1 14 C 3.584 0.235 9 0 "[ . 1 ]"
1 15 G 1.172 0.117 10 0 "[ . 1 ]"
1 16 A 0.185 0.025 7 0 "[ . 1 ]"
1 17 G 0.155 0.025 7 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 C H2' 1 1 C H6 5.000 3.000 5.000 3.897 3.615 4.068 . 0 0 "[ . 1 ]" 1
2 1 1 C H2' 1 1 C H3' 3.000 . 3.000 2.406 2.400 2.409 . 0 0 "[ . 1 ]" 1
3 1 1 C H1' 1 1 C H6 4.400 2.200 4.400 3.539 3.463 3.624 . 0 0 "[ . 1 ]" 1
4 1 1 C H1' 1 1 C H2' 3.000 . 3.000 2.792 2.778 2.818 . 0 0 "[ . 1 ]" 1
5 1 1 C H2' 1 1 C H5 7.000 3.000 7.000 5.369 5.156 5.510 . 0 0 "[ . 1 ]" 1
6 1 1 C H1' 1 1 C H3' 5.000 3.000 5.000 3.865 3.852 3.885 . 0 0 "[ . 1 ]" 1
7 1 1 C H3' 1 1 C H5 6.000 3.000 6.000 4.660 4.525 4.879 . 0 0 "[ . 1 ]" 1
8 1 1 C H3' 1 1 C H6 5.000 . 5.000 2.864 2.575 3.174 . 0 0 "[ . 1 ]" 1
9 1 1 C H1' 1 1 C H4' 5.000 2.500 5.000 3.451 3.345 3.505 . 0 0 "[ . 1 ]" 1
10 1 1 C H4' 1 1 C H6 5.000 3.000 5.000 3.965 3.910 4.028 . 0 0 "[ . 1 ]" 1
11 1 1 C H5 1 1 C H6 3.000 . 3.000 2.439 2.437 2.439 . 0 0 "[ . 1 ]" 1
12 1 1 C H2' 1 2 U H1' 5.000 3.000 5.000 4.319 4.143 4.649 . 0 0 "[ . 1 ]" 1
13 1 1 C H6 1 2 U H6 6.000 3.000 6.000 5.652 5.311 5.995 . 0 0 "[ . 1 ]" 1
14 1 1 C H1' 1 2 U H6 6.000 3.000 6.000 5.056 4.967 5.255 . 0 0 "[ . 1 ]" 1
15 1 1 C H3' 1 2 U H6 5.000 . 5.000 3.536 3.193 3.796 . 0 0 "[ . 1 ]" 1
16 1 1 C H2' 1 2 U H6 3.000 . 3.000 2.305 2.222 2.490 . 0 0 "[ . 1 ]" 1
17 1 1 C H5 1 2 U H5 6.000 3.000 6.000 4.866 4.247 5.620 . 0 0 "[ . 1 ]" 1
18 1 2 U H1' 1 2 U H3' 5.000 3.000 5.000 3.852 3.827 3.878 . 0 0 "[ . 1 ]" 1
19 1 2 U H5 1 2 U H6 3.000 . 3.000 2.404 2.403 2.405 . 0 0 "[ . 1 ]" 1
20 1 2 U H1' 1 2 U H5 6.000 3.000 6.000 5.371 5.362 5.378 . 0 0 "[ . 1 ]" 1
21 1 2 U H1' 1 2 U H6 4.200 2.200 4.200 3.655 3.639 3.664 . 0 0 "[ . 1 ]" 1
22 1 2 U H2' 1 2 U H6 5.000 3.000 5.000 3.567 3.505 3.655 . 0 0 "[ . 1 ]" 1
23 1 2 U H1' 1 2 U H2' 3.000 . 3.000 2.787 2.775 2.799 . 0 0 "[ . 1 ]" 1
24 1 2 U H3' 1 2 U H6 5.000 . 5.000 2.308 2.252 2.352 . 0 0 "[ . 1 ]" 1
25 1 2 U H2' 1 2 U H3' 3.000 . 3.000 2.413 2.402 2.422 . 0 0 "[ . 1 ]" 1
26 1 2 U H2' 1 3 C H5 6.000 3.000 6.000 3.740 3.455 4.070 . 0 0 "[ . 1 ]" 1
27 1 2 U H3' 1 3 C H6 5.000 . 5.000 3.271 2.950 3.428 . 0 0 "[ . 1 ]" 1
28 1 2 U H2' 1 3 C H1' 5.000 3.000 5.000 3.484 3.295 3.657 . 0 0 "[ . 1 ]" 1
29 1 2 U H2' 1 3 C H3' 4.000 . 4.000 4.056 4.034 4.083 0.083 11 0 "[ . 1 ]" 1
30 1 2 U H5 1 3 C H5 6.000 3.000 6.000 4.135 3.746 4.406 . 0 0 "[ . 1 ]" 1
31 1 2 U H6 1 3 C H6 6.000 3.000 6.000 4.753 4.407 5.028 . 0 0 "[ . 1 ]" 1
32 1 2 U H1' 1 3 C H6 6.000 3.000 6.000 5.065 4.983 5.183 . 0 0 "[ . 1 ]" 1
33 1 2 U H2' 1 3 C H6 3.000 . 3.000 2.322 2.242 2.492 . 0 0 "[ . 1 ]" 1
34 1 2 U H6 1 3 C H5 6.000 3.000 6.000 4.098 3.785 4.299 . 0 0 "[ . 1 ]" 1
35 1 3 C H1' 1 3 C H3' 5.000 3.000 5.000 3.833 3.821 3.848 . 0 0 "[ . 1 ]" 1
36 1 3 C H1' 1 3 C H6 4.200 2.200 4.200 3.658 3.634 3.668 . 0 0 "[ . 1 ]" 1
37 1 3 C H5 1 3 C H6 3.000 . 3.000 2.437 2.434 2.439 . 0 0 "[ . 1 ]" 1
38 1 3 C H2' 1 3 C H6 5.000 3.000 5.000 3.537 3.491 3.642 . 0 0 "[ . 1 ]" 1
39 1 3 C H1' 1 3 C H2' 3.000 . 3.000 2.790 2.778 2.804 . 0 0 "[ . 1 ]" 1
40 1 3 C H3' 1 3 C H6 5.000 . 5.000 2.253 2.162 2.432 . 0 0 "[ . 1 ]" 1
41 1 3 C H2' 1 3 C H3' 3.000 . 3.000 2.420 2.411 2.428 . 0 0 "[ . 1 ]" 1
42 1 3 C H2' 1 4 G H8 3.000 . 3.000 2.214 2.057 2.399 . 0 0 "[ . 1 ]" 1
43 1 3 C H3' 1 4 G H8 5.000 . 5.000 3.235 2.769 3.518 . 0 0 "[ . 1 ]" 1
44 1 3 C H2' 1 4 G H1' 4.000 . 4.000 3.924 3.585 4.058 0.058 1 0 "[ . 1 ]" 1
45 1 3 C H2' 1 4 G H3' 5.000 3.000 5.000 4.579 4.261 4.901 . 0 0 "[ . 1 ]" 1
46 1 3 C H1' 1 4 G H8 5.500 2.500 5.500 4.928 4.681 5.150 . 0 0 "[ . 1 ]" 1
47 1 3 C H6 1 4 G H8 6.000 3.000 6.000 4.669 3.745 5.286 . 0 0 "[ . 1 ]" 1
48 1 3 C H1' 1 16 A H2 6.000 3.000 6.000 4.323 3.568 4.949 . 0 0 "[ . 1 ]" 1
49 1 4 G H1' 1 4 G H3' 5.000 3.000 5.000 3.880 3.848 3.900 . 0 0 "[ . 1 ]" 1
50 1 4 G H1' 1 4 G H8 4.200 2.200 4.200 3.733 3.699 3.801 . 0 0 "[ . 1 ]" 1
51 1 4 G H1' 1 4 G H2' 3.000 . 3.000 2.809 2.784 2.852 . 0 0 "[ . 1 ]" 1
52 1 4 G H3' 1 4 G H8 . . 4.000 2.959 2.668 3.196 . 0 0 "[ . 1 ]" 1
53 1 4 G H2' 1 4 G H8 5.000 3.000 5.000 3.946 3.763 4.047 . 0 0 "[ . 1 ]" 1
54 1 4 G H2' 1 4 G H3' 3.000 . 3.000 2.409 2.401 2.421 . 0 0 "[ . 1 ]" 1
55 1 4 G H2' 1 5 G H1' 5.000 3.000 5.000 3.982 3.524 4.375 . 0 0 "[ . 1 ]" 1
56 1 4 G H2' 1 5 G H3' 3.500 . 3.500 3.711 3.679 3.742 0.242 1 0 "[ . 1 ]" 1
57 1 4 G H1' 1 5 G H8 6.000 3.000 6.000 4.539 4.360 4.653 . 0 0 "[ . 1 ]" 1
58 1 4 G H2' 1 5 G H8 3.000 . 3.000 2.018 1.976 2.070 . 0 0 "[ . 1 ]" 1
59 1 4 G H3' 1 5 G H8 5.000 . 5.000 2.978 2.624 3.363 . 0 0 "[ . 1 ]" 1
60 1 4 G H8 1 5 G H8 6.000 3.000 6.000 4.351 4.035 4.712 . 0 0 "[ . 1 ]" 1
61 1 5 G H2' 1 5 G H8 5.000 3.000 5.000 3.829 3.725 4.084 . 0 0 "[ . 1 ]" 1
62 1 5 G H1' 1 5 G H8 3.400 2.700 4.100 3.765 3.681 3.796 . 0 0 "[ . 1 ]" 1
63 1 5 G H1' 1 5 G H3' 5.000 3.000 5.000 3.810 3.795 3.822 . 0 0 "[ . 1 ]" 1
64 1 5 G H3' 1 5 G H8 5.000 . 5.000 2.714 2.552 3.076 . 0 0 "[ . 1 ]" 1
65 1 5 G H1' 1 5 G H2' 3.000 . 3.000 2.811 2.805 2.821 . 0 0 "[ . 1 ]" 1
66 1 5 G H3' 1 6 . H5 6.000 3.000 6.000 3.113 2.993 3.481 0.007 1 0 "[ . 1 ]" 1
67 1 5 G H3' 1 6 . H6 5.000 . 5.000 2.908 2.464 3.306 . 0 0 "[ . 1 ]" 1
68 1 5 G H8 1 6 . H6 6.000 3.000 6.000 4.607 4.236 5.121 . 0 0 "[ . 1 ]" 1
69 1 5 G H1' 1 6 . H6 6.000 3.000 6.000 5.027 4.950 5.102 . 0 0 "[ . 1 ]" 1
70 1 5 G H2' 1 6 . H6 3.000 . 3.000 2.308 2.181 2.432 . 0 0 "[ . 1 ]" 1
71 1 5 G H8 1 6 . H5 5.000 . 5.000 3.578 3.284 3.945 . 0 0 "[ . 1 ]" 1
72 1 6 . H1' 1 6 . H6 5.000 3.000 5.000 3.607 3.572 3.637 . 0 0 "[ . 1 ]" 1
73 1 6 . H5 1 6 . H6 3.000 . 3.000 2.438 2.436 2.439 . 0 0 "[ . 1 ]" 1
74 1 6 . H3' 1 6 . H6 5.000 . 5.000 2.584 2.448 2.748 . 0 0 "[ . 1 ]" 1
75 1 6 . H1' 1 7 U H6 5.000 3.000 5.000 5.025 5.002 5.063 0.063 1 0 "[ . 1 ]" 1
76 1 6 . H2' 1 7 U H6 4.000 . 4.000 2.356 2.248 2.422 . 0 0 "[ . 1 ]" 1
77 1 6 . H3' 1 7 U H6 5.000 3.000 5.000 3.147 2.901 3.441 0.099 1 0 "[ . 1 ]" 1
78 1 6 . H6 1 7 U H6 5.000 3.000 5.000 4.653 4.443 4.986 . 0 0 "[ . 1 ]" 1
79 1 6 . H5 1 7 U H5 6.000 3.000 6.000 4.060 3.676 4.663 . 0 0 "[ . 1 ]" 1
80 1 6 . H5 1 7 U H6 6.000 3.000 6.000 5.419 5.170 5.899 . 0 0 "[ . 1 ]" 1
81 1 6 . H2' 1 7 U H5 5.000 . 5.000 4.028 3.832 4.209 . 0 0 "[ . 1 ]" 1
82 1 6 . H3' 1 7 U H5 5.000 3.000 5.000 3.859 3.194 4.499 . 0 0 "[ . 1 ]" 1
83 1 7 U H1' 1 7 U H6 5.000 3.000 5.000 3.596 3.577 3.615 . 0 0 "[ . 1 ]" 1
84 1 7 U H1' 1 7 U H2' 3.000 . 3.000 2.986 2.804 3.076 0.076 4 0 "[ . 1 ]" 1
85 1 7 U H2' 1 7 U H6 4.000 . 4.000 3.284 3.062 3.677 . 0 0 "[ . 1 ]" 1
86 1 7 U H3' 1 7 U H6 5.000 . 5.000 3.948 2.499 4.666 . 0 0 "[ . 1 ]" 1
87 1 7 U H5 1 7 U H6 3.000 . 3.000 2.407 2.406 2.410 . 0 0 "[ . 1 ]" 1
88 1 7 U H1' 1 8 A H8 5.000 3.000 5.000 3.313 2.866 4.611 0.134 10 0 "[ . 1 ]" 1
89 1 7 U H2' 1 8 A H8 4.000 . 4.000 4.006 3.877 4.139 0.139 11 0 "[ . 1 ]" 1
90 1 7 U H6 1 8 A H8 6.000 3.000 6.000 5.992 5.697 6.087 0.087 8 0 "[ . 1 ]" 1
91 1 7 U H3' 1 8 A H8 6.000 3.000 6.000 4.089 3.698 5.022 . 0 0 "[ . 1 ]" 1
92 1 7 U H2' 1 9 C H5 3.000 . 3.000 2.673 2.487 3.010 0.010 6 0 "[ . 1 ]" 1
93 1 7 U H1' 1 9 C H5 5.000 4.500 5.000 4.662 4.466 4.977 0.034 4 0 "[ . 1 ]" 1
94 1 7 U H6 1 9 C H5 6.000 4.000 6.000 5.668 4.916 6.022 0.022 2 0 "[ . 1 ]" 1
95 1 8 A H5' 1 8 A H8 6.000 3.000 6.000 3.321 2.925 4.204 0.075 10 0 "[ . 1 ]" 1
96 1 8 A H5'' 1 8 A H8 6.000 3.000 6.000 4.343 3.837 5.043 . 0 0 "[ . 1 ]" 1
97 1 8 A H1' 1 8 A H8 5.000 . 5.000 3.821 3.581 3.892 . 0 0 "[ . 1 ]" 1
98 1 8 A H1' 1 8 A H4' 5.000 . 5.000 3.724 3.136 3.966 . 0 0 "[ . 1 ]" 1
99 1 8 A H4' 1 8 A H8 5.000 . 5.000 4.581 4.229 5.030 0.030 11 0 "[ . 1 ]" 1
100 1 8 A H1' 1 8 A H2' 5.000 . 5.000 2.903 2.775 3.065 . 0 0 "[ . 1 ]" 1
101 1 8 A H2' 1 8 A H8 4.000 . 4.000 2.340 1.982 2.687 0.018 1 0 "[ . 1 ]" 1
102 1 8 A H1' 1 8 A H3' 5.000 . 5.000 4.044 3.891 4.123 . 0 0 "[ . 1 ]" 1
103 1 8 A H3' 1 8 A H8 5.000 . 5.000 3.289 2.307 4.315 . 0 0 "[ . 1 ]" 1
104 1 8 A H3' 1 9 C H6 5.000 . 5.000 3.118 2.261 3.950 . 0 0 "[ . 1 ]" 1
105 1 8 A H8 1 9 C H5 6.000 3.000 6.000 4.147 3.681 4.659 . 0 0 "[ . 1 ]" 1
106 1 8 A H8 1 9 C H6 6.000 3.000 6.000 5.076 4.270 5.626 . 0 0 "[ . 1 ]" 1
107 1 8 A H1' 1 9 C H6 6.000 3.000 6.000 5.957 5.532 6.056 0.056 4 0 "[ . 1 ]" 1
108 1 8 A H2' 1 9 C H6 6.000 3.000 6.000 3.513 3.322 3.799 . 0 0 "[ . 1 ]" 1
109 1 8 A H2' 1 9 C H5 6.000 3.000 6.000 3.756 3.062 4.021 . 0 0 "[ . 1 ]" 1
110 1 9 C H3' 1 9 C H4' 5.000 . 5.000 2.652 2.644 2.667 . 0 0 "[ . 1 ]" 1
111 1 9 C H3' 1 9 C H6 4.000 . 4.000 4.163 4.061 4.266 0.266 10 0 "[ . 1 ]" 1
112 1 9 C H4' 1 9 C H6 5.000 3.000 5.000 4.087 3.904 4.344 . 0 0 "[ . 1 ]" 1
113 1 9 C H5 1 9 C H6 3.000 . 3.000 2.442 2.437 2.448 . 0 0 "[ . 1 ]" 1
114 1 9 C H5' 1 9 C H6 6.000 3.000 6.000 2.945 2.889 3.123 0.111 9 0 "[ . 1 ]" 1
115 1 9 C H5'' 1 9 C H6 6.000 3.000 6.000 3.747 3.583 4.047 . 0 0 "[ . 1 ]" 1
116 1 9 C H1' 1 9 C H5 6.000 . 6.000 5.387 5.352 5.417 . 0 0 "[ . 1 ]" 1
117 1 9 C H1' 1 9 C H6 4.000 . 4.000 3.665 3.608 3.715 . 0 0 "[ . 1 ]" 1
118 1 9 C H1' 1 9 C H2' 4.000 . 4.000 3.066 3.061 3.075 . 0 0 "[ . 1 ]" 1
119 1 9 C H2' 1 9 C H6 3.000 . 3.000 2.610 2.261 2.914 . 0 0 "[ . 1 ]" 1
120 1 9 C H1' 1 9 C H3' 4.000 . 4.000 3.912 3.874 3.933 . 0 0 "[ . 1 ]" 1
121 1 9 C H5' 1 9 C H5'' 3.000 . 3.000 1.770 1.769 1.774 0.031 4 0 "[ . 1 ]" 1
122 1 9 C H4' 1 10 G H5'' 5.000 3.000 5.000 3.589 3.541 3.761 . 0 0 "[ . 1 ]" 1
123 1 9 C H4' 1 10 G H5' 5.000 3.000 5.000 2.959 2.887 3.222 0.113 10 0 "[ . 1 ]" 1
124 1 9 C H4' 1 10 G H3' 5.000 3.000 5.000 3.412 3.252 3.483 . 0 0 "[ . 1 ]" 1
125 1 9 C H4' 1 10 G H8 5.000 3.000 5.000 5.028 4.880 5.070 0.070 9 0 "[ . 1 ]" 1
126 1 9 C H5'' 1 10 G H5' 6.000 3.000 6.000 4.035 3.812 4.235 . 0 0 "[ . 1 ]" 1
127 1 9 C H3' 1 10 G H5' 5.000 3.000 5.000 4.229 4.199 4.268 . 0 0 "[ . 1 ]" 1
128 1 9 C H1' 1 10 G H3' 5.000 4.500 5.000 4.963 4.846 5.032 0.032 6 0 "[ . 1 ]" 1
129 1 10 G H5' 1 10 G H5'' 3.000 . 3.000 1.777 1.775 1.778 0.025 7 0 "[ . 1 ]" 1
130 1 10 G H1' 1 10 G H4' 4.000 . 4.000 3.287 3.242 3.369 . 0 0 "[ . 1 ]" 1
131 1 10 G H1' 1 10 G H8 4.000 . 4.000 2.515 2.489 2.552 . 0 0 "[ . 1 ]" 1
132 1 10 G H1' 1 10 G H2' 4.000 . 4.000 2.828 2.804 2.842 . 0 0 "[ . 1 ]" 1
133 1 10 G H2' 1 10 G H8 5.000 3.000 5.000 4.355 4.290 4.441 . 0 0 "[ . 1 ]" 1
134 1 10 G H3' 1 10 G H8 6.000 3.000 6.000 5.346 5.259 5.414 . 0 0 "[ . 1 ]" 1
135 1 10 G H4' 1 10 G H8 6.000 3.000 6.000 5.462 5.437 5.480 . 0 0 "[ . 1 ]" 1
136 1 10 G H5' 1 10 G H8 6.000 3.000 6.000 5.901 5.614 6.056 0.056 10 0 "[ . 1 ]" 1
137 1 10 G H1' 1 11 A H8 5.000 3.000 5.000 5.052 5.006 5.084 0.084 4 0 "[ . 1 ]" 1
138 1 10 G H8 1 11 A H8 6.000 3.000 6.000 5.995 5.829 6.062 0.062 1 0 "[ . 1 ]" 1
139 1 10 G H8 1 12 A H8 6.000 3.000 6.000 5.164 4.533 6.020 0.020 7 0 "[ . 1 ]" 1
140 1 10 G H1' 1 12 A H8 6.000 3.000 6.000 5.068 4.199 5.917 . 0 0 "[ . 1 ]" 1
141 1 10 G H3' 1 11 A H8 6.000 3.000 6.000 3.260 3.036 3.483 . 0 0 "[ . 1 ]" 1
142 1 10 G H2' 1 11 A H8 4.000 . 4.000 2.325 2.207 2.423 . 0 0 "[ . 1 ]" 1
143 1 10 G H2' 1 12 A H8 6.000 3.000 6.000 4.062 2.926 4.833 0.074 1 0 "[ . 1 ]" 1
144 1 11 A H1' 1 11 A H8 5.000 3.000 5.000 3.675 3.525 3.777 . 0 0 "[ . 1 ]" 1
145 1 11 A H1' 1 11 A H2' 4.000 . 4.000 3.076 3.065 3.084 . 0 0 "[ . 1 ]" 1
146 1 11 A H1' 1 11 A H4' 5.000 . 5.000 3.412 3.251 3.530 . 0 0 "[ . 1 ]" 1
147 1 11 A H3' 1 11 A H8 6.000 3.000 6.000 5.161 4.989 5.368 . 0 0 "[ . 1 ]" 1
148 1 11 A H2' 1 11 A H8 4.000 . 4.000 3.585 3.277 3.954 . 0 0 "[ . 1 ]" 1
149 1 11 A H5' 1 11 A H8 5.000 . 5.000 4.364 4.044 4.661 . 0 0 "[ . 1 ]" 1
150 1 11 A H5'' 1 11 A H8 5.000 . 5.000 4.203 3.733 4.580 . 0 0 "[ . 1 ]" 1
151 1 11 A H1' 1 12 A H8 3.000 . 3.000 2.137 1.999 2.337 . 0 0 "[ . 1 ]" 1
152 1 11 A H2' 1 12 A H8 5.000 3.000 5.000 4.949 4.669 5.032 0.032 8 0 "[ . 1 ]" 1
153 1 11 A H8 1 12 A H8 5.000 3.000 5.000 4.212 3.219 5.020 0.020 6 0 "[ . 1 ]" 1
154 1 12 A H1' 1 12 A H8 6.000 3.000 6.000 3.548 3.495 3.645 . 0 0 "[ . 1 ]" 1
155 1 12 A H1' 1 12 A H2' 6.000 3.000 6.000 2.829 2.786 2.856 0.214 1 0 "[ . 1 ]" 1
156 1 12 A H2' 1 12 A H8 6.000 3.000 6.000 4.301 4.209 4.369 . 0 0 "[ . 1 ]" 1
157 1 12 A H3' 1 12 A H8 6.000 3.000 6.000 3.530 3.150 3.746 . 0 0 "[ . 1 ]" 1
158 1 12 A H4' 1 12 A H8 6.000 3.000 6.000 4.415 4.197 4.547 . 0 0 "[ . 1 ]" 1
159 1 12 A H5' 1 12 A H8 6.000 3.000 6.000 4.092 3.430 4.522 . 0 0 "[ . 1 ]" 1
160 1 12 A H2' 1 13 C H6 3.000 . 3.000 2.176 2.000 2.341 . 0 0 "[ . 1 ]" 1
161 1 12 A H3' 1 13 C H6 4.000 . 4.000 2.535 2.305 2.711 . 0 0 "[ . 1 ]" 1
162 1 12 A H1' 1 13 C H6 6.000 3.000 6.000 4.836 4.674 4.906 . 0 0 "[ . 1 ]" 1
163 1 12 A H8 1 13 C H5 4.000 . 4.000 3.843 3.625 4.065 0.065 2 0 "[ . 1 ]" 1
164 1 12 A H8 1 13 C H6 5.000 3.000 5.000 5.002 4.930 5.040 0.040 9 0 "[ . 1 ]" 1
165 1 7 U H1' 1 12 A H2 5.000 3.000 5.000 5.023 5.005 5.045 0.045 8 0 "[ . 1 ]" 1
166 1 12 A H2 1 13 C H1' 4.000 . 4.000 2.879 2.378 3.312 . 0 0 "[ . 1 ]" 1
167 1 12 A H3' 1 13 C H5 4.000 . 4.000 2.632 2.406 2.972 . 0 0 "[ . 1 ]" 1
168 1 12 A H2' 1 13 C H5 5.000 . 5.000 3.707 3.539 3.891 . 0 0 "[ . 1 ]" 1
169 1 12 A H2 1 13 C H6 5.000 3.000 5.000 4.927 4.567 5.028 0.028 6 0 "[ . 1 ]" 1
170 1 12 A H2 1 13 C H2' 6.000 3.000 6.000 5.551 5.080 5.932 . 0 0 "[ . 1 ]" 1
171 1 13 C H1' 1 13 C H6 3.700 3.200 4.500 3.553 3.500 3.589 . 0 0 "[ . 1 ]" 1
172 1 13 C H1' 1 13 C H2' 3.000 . 3.000 2.751 2.736 2.767 . 0 0 "[ . 1 ]" 1
173 1 13 C H2' 1 13 C H6 5.000 3.000 5.000 3.940 3.827 4.044 . 0 0 "[ . 1 ]" 1
174 1 13 C H1' 1 13 C H3' 5.000 3.000 5.000 3.810 3.782 3.842 . 0 0 "[ . 1 ]" 1
175 1 13 C H3' 1 13 C H6 5.000 . 5.000 2.697 2.520 2.986 . 0 0 "[ . 1 ]" 1
176 1 13 C H1' 1 13 C H4' 5.500 2.500 5.500 3.498 3.461 3.534 . 0 0 "[ . 1 ]" 1
177 1 13 C H1' 1 13 C H5 5.500 2.500 5.500 5.296 5.243 5.322 . 0 0 "[ . 1 ]" 1
178 1 13 C H5 1 13 C H6 3.000 . 3.000 2.438 2.436 2.439 . 0 0 "[ . 1 ]" 1
179 1 13 C H3' 1 13 C H5 6.000 3.000 6.000 4.509 4.354 4.812 . 0 0 "[ . 1 ]" 1
180 1 13 C H6 1 14 C H6 5.000 3.000 5.000 4.163 3.961 4.394 . 0 0 "[ . 1 ]" 1
181 1 13 C H1' 1 14 C H6 4.000 . 4.000 4.206 4.174 4.235 0.235 9 0 "[ . 1 ]" 1
182 1 13 C H2' 1 14 C H1' 5.000 3.000 5.000 3.771 3.546 3.955 . 0 0 "[ . 1 ]" 1
183 1 13 C H2' 1 14 C H5 6.000 3.000 6.000 3.916 3.732 4.020 . 0 0 "[ . 1 ]" 1
184 1 13 C H2' 1 14 C H6 3.000 . 3.000 1.863 1.819 1.911 . 0 0 "[ . 1 ]" 1
185 1 13 C H3' 1 14 C H1' 6.000 3.000 6.000 5.883 5.682 6.025 0.025 9 0 "[ . 1 ]" 1
186 1 13 C H3' 1 14 C H5 6.000 3.000 6.000 3.405 3.216 3.761 . 0 0 "[ . 1 ]" 1
187 1 13 C H3' 1 14 C H6 5.000 . 5.000 2.717 2.518 2.908 . 0 0 "[ . 1 ]" 1
188 1 13 C H6 1 14 C H5 6.000 3.000 6.000 3.671 3.380 3.924 . 0 0 "[ . 1 ]" 1
189 1 13 C H5 1 14 C H5 6.000 3.000 6.000 3.296 3.021 3.512 . 0 0 "[ . 1 ]" 1
190 1 14 C H1' 1 14 C H3' 5.000 3.000 5.000 3.864 3.846 3.882 . 0 0 "[ . 1 ]" 1
191 1 14 C H1' 1 14 C H6 4.200 2.200 4.200 3.439 3.423 3.468 . 0 0 "[ . 1 ]" 1
192 1 14 C H5 1 14 C H6 3.000 . 3.000 2.436 2.432 2.439 . 0 0 "[ . 1 ]" 1
193 1 14 C H3' 1 14 C H6 5.000 . 5.000 3.304 3.143 3.452 . 0 0 "[ . 1 ]" 1
194 1 14 C H2' 1 14 C H6 5.000 3.000 5.000 4.082 4.038 4.131 . 0 0 "[ . 1 ]" 1
195 1 14 C H1' 1 14 C H2' 3.000 . 3.000 2.835 2.816 2.866 . 0 0 "[ . 1 ]" 1
196 1 14 C H2' 1 14 C H3' 3.000 . 3.000 2.405 2.394 2.417 . 0 0 "[ . 1 ]" 1
197 1 14 C H2' 1 15 G H3' 4.000 . 4.000 4.088 4.059 4.117 0.117 10 0 "[ . 1 ]" 1
198 1 14 C H2' 1 15 G H1' 5.000 3.000 5.000 4.185 3.367 4.718 . 0 0 "[ . 1 ]" 1
199 1 14 C H2' 1 15 G H8 3.000 . 3.000 2.146 2.026 2.257 . 0 0 "[ . 1 ]" 1
200 1 14 C H6 1 15 G H8 6.000 3.000 6.000 5.125 4.663 5.383 . 0 0 "[ . 1 ]" 1
201 1 14 C H3' 1 15 G H8 5.000 . 5.000 3.240 2.799 3.515 . 0 0 "[ . 1 ]" 1
202 1 14 C H1' 1 15 G H8 5.000 . 5.000 4.810 4.723 4.908 . 0 0 "[ . 1 ]" 1
203 1 14 C H5 1 15 G H8 6.000 3.000 6.000 5.747 5.268 6.041 0.041 3 0 "[ . 1 ]" 1
204 1 15 G H1' 1 15 G H8 4.200 2.200 4.200 3.759 3.691 3.816 . 0 0 "[ . 1 ]" 1
205 1 15 G H1' 1 15 G H3' 5.000 3.000 5.000 3.840 3.823 3.863 . 0 0 "[ . 1 ]" 1
206 1 15 G H3' 1 15 G H8 5.000 . 5.000 2.807 2.459 3.145 . 0 0 "[ . 1 ]" 1
207 1 15 G H1' 1 15 G H2' 3.000 . 3.000 2.816 2.792 2.847 . 0 0 "[ . 1 ]" 1
208 1 15 G H2' 1 15 G H3' 3.000 . 3.000 2.415 2.401 2.420 . 0 0 "[ . 1 ]" 1
209 1 15 G H1' 1 16 A H1' 6.500 3.500 6.500 5.467 4.864 6.403 . 0 0 "[ . 1 ]" 1
210 1 15 G H1' 1 16 A H8 6.000 3.000 6.000 4.994 4.847 5.199 . 0 0 "[ . 1 ]" 1
211 1 15 G H2' 1 16 A H1' 5.000 3.000 5.000 4.074 3.581 4.838 . 0 0 "[ . 1 ]" 1
212 1 15 G H2' 1 16 A H8 3.000 . 3.000 2.277 2.117 2.454 . 0 0 "[ . 1 ]" 1
213 1 15 G H3' 1 16 A H8 5.000 . 5.000 3.434 2.860 3.848 . 0 0 "[ . 1 ]" 1
214 1 15 G H8 1 16 A H8 6.000 3.000 6.000 5.093 4.326 5.903 . 0 0 "[ . 1 ]" 1
215 1 16 A H1' 1 16 A H3' 5.000 3.000 5.000 3.863 3.845 3.879 . 0 0 "[ . 1 ]" 1
216 1 16 A H1' 1 16 A H2 6.000 3.000 6.000 4.627 4.593 4.690 . 0 0 "[ . 1 ]" 1
217 1 16 A H1' 1 16 A H8 4.200 2.200 4.200 3.793 3.756 3.816 . 0 0 "[ . 1 ]" 1
218 1 16 A H3' 1 16 A H8 5.000 . 5.000 2.693 2.523 2.939 . 0 0 "[ . 1 ]" 1
219 1 16 A H2' 1 16 A H8 5.000 3.000 5.000 3.773 3.702 3.902 . 0 0 "[ . 1 ]" 1
220 1 16 A H1' 1 16 A H2' 3.000 . 3.000 2.797 2.777 2.841 . 0 0 "[ . 1 ]" 1
221 1 16 A H2' 1 16 A H3' 3.000 . 3.000 2.409 2.403 2.414 . 0 0 "[ . 1 ]" 1
222 1 16 A H1' 1 17 G H8 6.000 3.000 6.000 5.013 4.901 5.118 . 0 0 "[ . 1 ]" 1
223 1 16 A H2' 1 17 G H8 3.000 . 3.000 2.347 2.248 2.501 . 0 0 "[ . 1 ]" 1
224 1 16 A H3' 1 17 G H8 5.000 . 5.000 3.236 3.027 3.547 . 0 0 "[ . 1 ]" 1
225 1 16 A H2 1 17 G H1' . 3.000 4.000 3.992 3.761 4.025 0.025 7 0 "[ . 1 ]" 1
226 1 16 A H8 1 17 G H8 6.000 3.000 6.000 4.630 4.198 4.909 . 0 0 "[ . 1 ]" 1
227 1 16 A H2' 1 17 G H1' 5.000 3.000 5.000 3.607 3.472 3.973 . 0 0 "[ . 1 ]" 1
228 1 17 G H1' 1 17 G H8 5.000 . 5.000 3.777 3.740 3.801 . 0 0 "[ . 1 ]" 1
229 1 17 G H1' 1 17 G H2' 3.000 . 3.000 2.837 2.824 2.849 . 0 0 "[ . 1 ]" 1
230 1 17 G H2' 1 17 G H8 5.000 3.000 5.000 3.739 3.621 3.888 . 0 0 "[ . 1 ]" 1
231 1 17 G H1' 1 17 G H4' 6.000 3.000 6.000 3.268 3.223 3.305 . 0 0 "[ . 1 ]" 1
232 1 17 G H4' 1 17 G H8 5.000 3.000 5.000 4.385 4.356 4.419 . 0 0 "[ . 1 ]" 1
233 1 17 G H2' 1 17 G H3' 3.200 . 3.200 2.398 2.395 2.403 . 0 0 "[ . 1 ]" 1
234 1 17 G H1' 1 17 G H3' 5.000 3.000 5.000 3.872 3.861 3.879 . 0 0 "[ . 1 ]" 1
235 1 1 C H42 1 1 C H5 3.000 . 3.000 2.425 2.419 2.434 . 0 0 "[ . 1 ]" 1
236 1 2 U H3 1 16 A H2 3.000 . 3.000 2.710 2.399 3.018 0.018 8 0 "[ . 1 ]" 1
237 1 3 C H41 1 15 G H1 3.000 . 3.000 2.748 2.287 3.049 0.049 11 0 "[ . 1 ]" 1
238 1 4 G H1 1 14 C H41 3.000 . 3.000 2.908 2.401 3.044 0.044 10 0 "[ . 1 ]" 1
239 1 4 G H1 1 5 G H1 5.500 . 5.500 3.888 3.603 4.195 . 0 0 "[ . 1 ]" 1
240 1 4 G H1 1 15 G H1 5.500 . 5.500 4.627 4.023 4.981 . 0 0 "[ . 1 ]" 1
241 1 9 C H1' 1 10 G H8 4.500 4.500 13.500 7.471 7.266 7.942 . 0 0 "[ . 1 ]" 1
242 1 9 C H2' 1 10 G H8 4.500 4.500 13.500 7.776 7.543 8.062 . 0 0 "[ . 1 ]" 1
243 1 7 U H2' 1 9 C H6 4.500 4.500 13.500 4.932 4.515 5.287 . 0 0 "[ . 1 ]" 1
244 1 9 C H1' 1 11 A H8 4.500 4.500 13.500 6.158 6.001 6.323 . 0 0 "[ . 1 ]" 1
245 1 7 U H2' 1 11 A H2' 4.500 4.500 13.500 13.354 12.858 13.522 0.022 4 0 "[ . 1 ]" 1
246 1 7 U H2' 1 8 A H2' 4.500 4.500 13.500 4.869 4.403 5.536 0.097 6 0 "[ . 1 ]" 1
247 1 8 A H2 1 13 C H2' 5.500 5.500 14.500 7.039 5.472 12.826 0.028 7 0 "[ . 1 ]" 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 28
_Distance_constraint_stats_list.Viol_count 50
_Distance_constraint_stats_list.Viol_total 19.312
_Distance_constraint_stats_list.Viol_max 0.083
_Distance_constraint_stats_list.Viol_rms 0.0153
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0057
_Distance_constraint_stats_list.Viol_average_violations_only 0.0351
_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 C 0.430 0.058 4 0 "[ . 1 ]"
1 2 U 0.067 0.027 1 0 "[ . 1 ]"
1 3 C 0.278 0.053 6 0 "[ . 1 ]"
1 4 G 0.664 0.083 9 0 "[ . 1 ]"
1 5 G 0.317 0.049 2 0 "[ . 1 ]"
1 13 C 0.317 0.049 2 0 "[ . 1 ]"
1 14 C 0.664 0.083 9 0 "[ . 1 ]"
1 15 G 0.278 0.053 6 0 "[ . 1 ]"
1 16 A 0.067 0.027 1 0 "[ . 1 ]"
1 17 G 0.430 0.058 4 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 C N3 1 17 G H1 1.850 . 2.050 1.935 1.874 1.983 . 0 0 "[ . 1 ]" 2
2 1 1 C N3 1 17 G N1 2.910 2.660 3.160 2.925 2.857 2.971 . 0 0 "[ . 1 ]" 2
3 1 1 C O2 1 17 G H22 1.980 . 2.180 1.998 1.880 2.151 . 0 0 "[ . 1 ]" 2
4 1 1 C O2 1 17 G N2 2.900 2.650 3.150 2.961 2.874 3.133 . 0 0 "[ . 1 ]" 2
5 1 1 C H41 1 17 G O6 1.670 . 1.870 1.909 1.896 1.928 0.058 4 0 "[ . 1 ]" 2
6 1 1 C N4 1 17 G O6 2.900 2.650 3.150 2.860 2.784 2.904 . 0 0 "[ . 1 ]" 2
7 1 2 U H3 1 16 A N1 1.850 . 2.050 1.995 1.898 2.070 0.020 2 0 "[ . 1 ]" 2
8 1 2 U N3 1 16 A N1 2.950 2.700 3.200 2.980 2.892 3.044 . 0 0 "[ . 1 ]" 2
9 1 2 U O4 1 16 A N6 2.900 2.650 3.150 2.859 2.744 2.963 . 0 0 "[ . 1 ]" 2
10 1 2 U O4 1 16 A H61 1.780 . 1.980 1.891 1.778 2.007 0.027 1 0 "[ . 1 ]" 2
11 1 3 C N3 1 15 G H1 1.850 . 2.050 1.903 1.851 1.982 . 0 0 "[ . 1 ]" 2
12 1 3 C N3 1 15 G N1 2.910 2.660 3.160 2.878 2.843 2.935 . 0 0 "[ . 1 ]" 2
13 1 3 C O2 1 15 G H22 1.980 . 2.180 1.952 1.760 2.192 0.020 2 0 "[ . 1 ]" 2
14 1 3 C O2 1 15 G N2 2.900 2.650 3.150 2.924 2.758 3.142 . 0 0 "[ . 1 ]" 2
15 1 3 C H41 1 15 G O6 1.670 . 1.870 1.882 1.794 1.923 0.053 6 0 "[ . 1 ]" 2
16 1 3 C N4 1 15 G O6 2.900 2.650 3.150 2.846 2.761 2.893 . 0 0 "[ . 1 ]" 2
17 1 4 G H1 1 14 C N3 1.850 . 2.050 1.870 1.761 1.935 . 0 0 "[ . 1 ]" 2
18 1 4 G N1 1 14 C N3 2.910 2.660 3.160 2.823 2.766 2.888 . 0 0 "[ . 1 ]" 2
19 1 4 G H22 1 14 C O2 1.980 . 2.180 1.982 1.865 2.184 0.004 6 0 "[ . 1 ]" 2
20 1 4 G N2 1 14 C O2 2.900 2.650 3.150 2.942 2.821 3.153 0.003 6 0 "[ . 1 ]" 2
21 1 4 G O6 1 14 C H41 1.670 . 1.870 1.930 1.889 1.953 0.083 9 0 "[ . 1 ]" 2
22 1 4 G O6 1 14 C N4 2.900 2.650 3.150 2.747 2.675 2.802 . 0 0 "[ . 1 ]" 2
23 1 5 G H1 1 13 C N3 1.850 . 2.050 1.915 1.826 2.007 . 0 0 "[ . 1 ]" 2
24 1 5 G N1 1 13 C N3 2.910 2.660 3.160 2.915 2.828 3.009 . 0 0 "[ . 1 ]" 2
25 1 5 G H22 1 13 C O2 1.980 . 2.180 2.075 1.945 2.166 . 0 0 "[ . 1 ]" 2
26 1 5 G N2 1 13 C O2 2.900 2.650 3.150 3.042 2.946 3.155 0.005 6 0 "[ . 1 ]" 2
27 1 5 G O6 1 13 C H41 1.670 . 1.870 1.898 1.871 1.919 0.049 2 0 "[ . 1 ]" 2
28 1 5 G O6 1 13 C N4 2.900 2.650 3.150 2.875 2.825 2.915 . 0 0 "[ . 1 ]" 2
stop_
save_
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