NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
439831 |
2k7e   |
15915 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k7e
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 264
_Distance_constraint_stats_list.Viol_count 148
_Distance_constraint_stats_list.Viol_total 174.310
_Distance_constraint_stats_list.Viol_max 1.933
_Distance_constraint_stats_list.Viol_rms 0.0904
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0066
_Distance_constraint_stats_list.Viol_average_violations_only 0.1178
_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 0.073 0.032 5 0 "[ . 1]"
1 2 C 0.532 0.087 7 0 "[ . 1]"
1 3 G 0.460 0.087 7 0 "[ . 1]"
1 4 G 0.398 0.085 5 0 "[ . 1]"
1 5 U 0.365 0.085 5 0 "[ . 1]"
1 6 G 0.070 0.040 4 0 "[ . 1]"
1 7 U 0.278 0.088 6 0 "[ . 1]"
1 8 A 0.253 0.088 6 0 "[ . 1]"
1 9 A 0.479 0.086 2 0 "[ . 1]"
1 10 A 0.441 0.086 2 0 "[ . 1]"
1 11 A 0.032 0.012 4 0 "[ . 1]"
1 12 G 0.026 0.012 4 0 "[ . 1]"
2 1 C 0.058 0.041 3 0 "[ . 1]"
2 2 U 0.191 0.041 3 0 "[ . 1]"
2 3 SUR 0.133 0.037 4 0 "[ . 1]"
2 4 U 0.197 0.051 10 0 "[ . 1]"
2 5 U 0.275 0.051 10 0 "[ . 1]"
2 6 A 0.369 0.075 8 0 "[ . 1]"
2 7 A 0.477 0.075 8 0 "[ . 1]"
2 8 PSU 0.495 0.062 5 0 "[ . 1]"
2 9 C 0.310 0.040 3 0 "[ . 1]"
2 10 U 14.468 1.933 3 10 [**+******-]
2 11 G 14.461 1.933 3 10 [**+******-]
2 12 C 0.024 0.011 9 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 G H1 2 11 G H1 0.000 . 5.000 3.484 3.306 3.903 . 0 0 "[ . 1]" 1
2 1 1 G H1 2 12 C H41 0.000 . 5.000 2.899 2.297 3.176 . 0 0 "[ . 1]" 1
3 1 1 G H1' 1 2 C H6 0.000 . 5.500 4.753 4.638 4.913 . 0 0 "[ . 1]" 1
4 1 1 G H2' 1 2 C H6 0.000 . 3.500 2.011 1.926 2.166 . 0 0 "[ . 1]" 1
5 1 1 G H3' 1 2 C H6 0.000 . 3.500 2.900 2.543 3.233 . 0 0 "[ . 1]" 1
6 1 1 G H2' 1 2 C H1' 0.000 . 4.500 3.795 3.416 4.353 . 0 0 "[ . 1]" 1
7 1 1 G H2' 1 2 C H3' 0.000 . 4.500 4.416 4.087 4.532 0.032 5 0 "[ . 1]" 1
8 1 1 G H8 1 2 C H6 0.000 . 5.500 5.036 4.422 5.505 0.005 9 0 "[ . 1]" 1
9 1 1 G H1' 1 1 G H8 0.000 . 4.500 3.728 3.651 3.817 . 0 0 "[ . 1]" 1
10 1 1 G H2' 1 1 G H8 0.000 . 4.500 3.991 3.676 4.199 . 0 0 "[ . 1]" 1
11 1 1 G H1' 1 1 G H2' 0.000 . 3.500 2.766 2.744 2.820 . 0 0 "[ . 1]" 1
12 1 1 G H3' 1 1 G H8 0.000 . 4.500 2.864 2.433 3.274 . 0 0 "[ . 1]" 1
13 1 1 G H2' 1 1 G H3' 0.000 . 3.500 2.408 2.399 2.419 . 0 0 "[ . 1]" 1
14 2 12 C H1' 2 12 C H6 0.000 . 4.500 3.607 3.574 3.658 . 0 0 "[ . 1]" 1
15 2 12 C H2' 2 12 C H6 0.000 . 4.500 3.692 3.542 3.783 . 0 0 "[ . 1]" 1
16 2 12 C H1' 2 12 C H2' 0.000 . 3.500 2.806 2.780 2.820 . 0 0 "[ . 1]" 1
17 2 12 C H3' 2 12 C H6 0.000 . 4.500 2.626 2.311 2.794 . 0 0 "[ . 1]" 1
18 2 12 C H2' 2 12 C H3' 0.000 . 3.500 2.401 2.398 2.404 . 0 0 "[ . 1]" 1
19 1 2 C H41 2 11 G H1 0.000 . 5.000 2.741 2.137 3.033 . 0 0 "[ . 1]" 1
20 1 3 G H1 2 11 G H1 0.000 . 5.000 4.178 3.737 4.779 . 0 0 "[ . 1]" 1
21 2 10 U H3 2 11 G H1 0.000 . 5.000 4.253 4.045 5.003 0.003 8 0 "[ . 1]" 1
22 1 2 C H1' 1 3 G H8 0.000 . 5.500 4.557 4.485 4.661 . 0 0 "[ . 1]" 1
23 1 2 C H2' 1 3 G H8 0.000 . 3.500 1.841 1.777 1.916 . 0 0 "[ . 1]" 1
24 1 2 C H3' 1 3 G H8 0.000 . 3.500 3.212 2.696 3.535 0.035 8 0 "[ . 1]" 1
25 1 2 C H2' 1 3 G H1' 0.000 . 4.500 4.412 3.822 4.587 0.087 7 0 "[ . 1]" 1
26 1 2 C H2' 1 3 G H3' 0.000 . 4.500 4.366 4.106 4.530 0.030 6 0 "[ . 1]" 1
27 1 2 C H6 1 3 G H8 0.000 . 5.500 5.088 4.539 5.475 . 0 0 "[ . 1]" 1
28 1 2 C H1' 1 2 C H6 0.000 . 4.500 3.576 3.506 3.641 . 0 0 "[ . 1]" 1
29 1 2 C H2' 1 2 C H6 0.000 . 4.500 3.832 3.619 4.036 . 0 0 "[ . 1]" 1
30 1 2 C H1' 1 2 C H2' 0.000 . 3.500 2.775 2.753 2.810 . 0 0 "[ . 1]" 1
31 1 2 C H3' 1 2 C H6 0.000 . 4.500 2.664 2.348 2.935 . 0 0 "[ . 1]" 1
32 1 2 C H2' 1 2 C H3' 0.000 . 3.500 2.413 2.393 2.422 . 0 0 "[ . 1]" 1
33 2 11 G H1' 2 12 C H6 0.000 . 5.500 4.830 4.651 5.054 . 0 0 "[ . 1]" 1
34 2 11 G H2' 2 12 C H6 0.000 . 3.500 2.135 1.969 2.263 . 0 0 "[ . 1]" 1
35 2 11 G H3' 2 12 C H6 0.000 . 3.500 2.801 2.405 3.409 . 0 0 "[ . 1]" 1
36 2 11 G H2' 2 12 C H1' 0.000 . 4.500 3.631 3.083 4.511 0.011 9 0 "[ . 1]" 1
37 2 11 G H2' 2 12 C H3' 0.000 . 4.500 4.314 4.075 4.509 0.009 10 0 "[ . 1]" 1
38 2 11 G H8 2 12 C H6 0.000 . 5.500 4.518 4.106 5.312 . 0 0 "[ . 1]" 1
39 2 11 G H1' 2 11 G H8 0.000 . 4.500 3.796 3.759 3.822 . 0 0 "[ . 1]" 1
40 2 11 G H2' 2 11 G H8 0.000 . 4.500 3.765 3.678 3.835 . 0 0 "[ . 1]" 1
41 2 11 G H1' 2 11 G H2' 0.000 . 3.500 2.776 2.750 2.819 . 0 0 "[ . 1]" 1
42 2 11 G H3' 2 11 G H8 0.000 . 4.500 2.553 2.356 2.891 . 0 0 "[ . 1]" 1
43 2 11 G H2' 2 11 G H3' 0.000 . 3.500 2.410 2.404 2.418 . 0 0 "[ . 1]" 1
44 1 3 G H1 2 10 U H3 0.000 . 4.000 2.290 2.086 2.625 . 0 0 "[ . 1]" 1
45 1 3 G H1 1 4 G H1 0.000 . 5.000 3.876 3.619 4.303 . 0 0 "[ . 1]" 1
46 1 4 G H1 2 10 U H3 0.000 . 5.000 3.789 3.254 4.659 . 0 0 "[ . 1]" 1
47 1 4 G H1 1 5 U H3 0.000 . 5.000 3.524 3.084 3.983 . 0 0 "[ . 1]" 1
48 2 10 U H3 2 11 G H1' 0.000 . 5.000 6.425 5.658 6.933 1.933 3 10 [**+******-] 1
49 1 4 G H1 2 10 U H1' 0.000 . 5.000 4.560 4.004 5.012 0.012 8 0 "[ . 1]" 1
50 1 3 G H1' 1 4 G H8 0.000 . 5.500 4.518 4.218 4.697 . 0 0 "[ . 1]" 1
51 1 3 G H2' 1 4 G H8 0.000 . 3.500 1.892 1.839 1.976 . 0 0 "[ . 1]" 1
52 1 3 G H3' 1 4 G H8 0.000 . 3.500 2.840 2.463 3.356 . 0 0 "[ . 1]" 1
53 1 3 G H2' 1 4 G H1' 0.000 . 4.500 3.825 3.382 4.501 0.001 10 0 "[ . 1]" 1
54 1 3 G H2' 1 4 G H3' 0.000 . 4.500 4.149 3.960 4.457 . 0 0 "[ . 1]" 1
55 1 3 G H8 1 4 G H8 0.000 . 5.500 4.610 3.829 5.369 . 0 0 "[ . 1]" 1
56 1 3 G H1' 1 3 G H8 0.000 . 4.500 3.741 3.680 3.795 . 0 0 "[ . 1]" 1
57 1 3 G H2' 1 3 G H8 0.000 . 4.500 3.946 3.773 4.116 . 0 0 "[ . 1]" 1
58 1 3 G H1' 1 3 G H2' 0.000 . 3.500 2.766 2.745 2.809 . 0 0 "[ . 1]" 1
59 1 3 G H3' 1 3 G H8 0.000 . 4.500 2.727 2.542 3.020 . 0 0 "[ . 1]" 1
60 1 3 G H2' 1 3 G H3' 0.000 . 3.500 2.418 2.405 2.427 . 0 0 "[ . 1]" 1
61 2 10 U H1' 2 11 G H8 0.000 . 5.500 4.691 4.538 4.820 . 0 0 "[ . 1]" 1
62 2 10 U H2' 2 11 G H8 0.000 . 3.500 1.986 1.843 2.099 . 0 0 "[ . 1]" 1
63 2 10 U H3' 2 11 G H8 0.000 . 3.500 3.229 2.966 3.524 0.024 8 0 "[ . 1]" 1
64 2 10 U H2' 2 11 G H1' 0.000 . 4.500 4.264 3.698 4.556 0.056 6 0 "[ . 1]" 1
65 2 10 U H2' 2 11 G H3' 0.000 . 4.500 4.259 4.051 4.458 . 0 0 "[ . 1]" 1
66 2 10 U H6 2 11 G H8 0.000 . 5.500 4.994 4.355 5.459 . 0 0 "[ . 1]" 1
67 2 10 U H1' 2 10 U H6 0.000 . 4.500 3.618 3.557 3.658 . 0 0 "[ . 1]" 1
68 2 10 U H2' 2 10 U H6 0.000 . 4.500 3.728 3.594 3.922 . 0 0 "[ . 1]" 1
69 2 10 U H1' 2 10 U H2' 0.000 . 3.500 2.762 2.753 2.779 . 0 0 "[ . 1]" 1
70 2 10 U H3' 2 10 U H6 0.000 . 4.500 2.451 2.215 2.715 . 0 0 "[ . 1]" 1
71 2 10 U H2' 2 10 U H3' 0.000 . 3.500 2.411 2.405 2.417 . 0 0 "[ . 1]" 1
72 1 4 G H1 2 9 C H41 0.000 . 5.000 3.020 2.618 3.497 . 0 0 "[ . 1]" 1
73 1 4 G H1' 1 5 U H6 0.000 . 5.500 4.694 4.493 4.993 . 0 0 "[ . 1]" 1
74 1 4 G H2' 1 5 U H6 0.000 . 3.500 1.998 1.863 2.223 . 0 0 "[ . 1]" 1
75 1 4 G H3' 1 5 U H6 0.000 . 3.500 3.299 2.706 3.585 0.085 5 0 "[ . 1]" 1
76 1 4 G H2' 1 5 U H1' 0.000 . 4.500 4.136 3.497 4.533 0.033 7 0 "[ . 1]" 1
77 1 4 G H2' 1 5 U H3' 0.000 . 4.500 4.200 4.008 4.523 0.023 1 0 "[ . 1]" 1
78 1 4 G H8 1 5 U H6 0.000 . 5.500 5.244 4.586 5.509 0.009 6 0 "[ . 1]" 1
79 1 4 G H1' 1 4 G H8 0.000 . 4.500 3.724 3.633 3.777 . 0 0 "[ . 1]" 1
80 1 4 G H2' 1 4 G H8 0.000 . 4.500 3.979 3.835 4.170 . 0 0 "[ . 1]" 1
81 1 4 G H1' 1 4 G H2' 0.000 . 3.500 2.785 2.755 2.816 . 0 0 "[ . 1]" 1
82 1 4 G H3' 1 4 G H8 0.000 . 4.500 2.915 2.655 3.298 . 0 0 "[ . 1]" 1
83 1 4 G H2' 1 4 G H3' 0.000 . 3.500 2.408 2.398 2.417 . 0 0 "[ . 1]" 1
84 2 9 C H1' 2 10 U H6 0.000 . 5.500 4.847 4.685 5.019 . 0 0 "[ . 1]" 1
85 2 9 C H2' 2 10 U H6 0.000 . 3.500 2.078 1.969 2.234 . 0 0 "[ . 1]" 1
86 2 9 C H3' 2 10 U H6 0.000 . 3.500 2.940 2.677 3.150 . 0 0 "[ . 1]" 1
87 2 9 C H2' 2 10 U H1' 0.000 . 4.500 3.643 3.362 4.081 . 0 0 "[ . 1]" 1
88 2 9 C H2' 2 10 U H3' 0.000 . 4.500 4.231 4.119 4.404 . 0 0 "[ . 1]" 1
89 2 9 C H6 2 10 U H6 0.000 . 5.500 4.958 4.758 5.161 . 0 0 "[ . 1]" 1
90 2 9 C H1' 2 9 C H6 0.000 . 4.500 3.589 3.509 3.634 . 0 0 "[ . 1]" 1
91 2 9 C H2' 2 9 C H6 0.000 . 4.500 3.786 3.596 4.001 . 0 0 "[ . 1]" 1
92 2 9 C H1' 2 9 C H2' 0.000 . 3.500 2.777 2.750 2.805 . 0 0 "[ . 1]" 1
93 2 9 C H3' 2 9 C H6 0.000 . 4.500 2.616 2.353 3.001 . 0 0 "[ . 1]" 1
94 2 9 C H2' 2 9 C H3' 0.000 . 3.500 2.408 2.401 2.418 . 0 0 "[ . 1]" 1
95 1 5 U H1' 1 5 U H6 0.000 . 4.500 3.617 3.577 3.643 . 0 0 "[ . 1]" 1
96 1 5 U H2' 1 5 U H6 0.000 . 4.500 3.698 3.610 3.818 . 0 0 "[ . 1]" 1
97 1 5 U H1' 1 5 U H2' 0.000 . 3.500 2.797 2.778 2.823 . 0 0 "[ . 1]" 1
98 1 5 U H3' 1 5 U H6 0.000 . 4.500 2.542 2.396 2.700 . 0 0 "[ . 1]" 1
99 1 5 U H2' 1 5 U H3' 0.000 . 3.500 2.412 2.403 2.419 . 0 0 "[ . 1]" 1
100 2 8 PSU H1' 2 9 C H6 0.000 . 5.500 4.682 4.467 4.812 . 0 0 "[ . 1]" 1
101 2 8 PSU H2' 2 9 C H6 0.000 . 3.500 1.958 1.790 2.073 . 0 0 "[ . 1]" 1
102 2 8 PSU H3' 2 9 C H6 0.000 . 3.500 3.246 2.536 3.540 0.040 3 0 "[ . 1]" 1
103 2 8 PSU H2' 2 9 C H1' 0.000 . 4.500 4.235 3.311 4.525 0.025 7 0 "[ . 1]" 1
104 2 8 PSU H2' 2 9 C H3' 0.000 . 4.500 4.355 4.054 4.519 0.019 4 0 "[ . 1]" 1
105 2 8 PSU H6 2 9 C H6 0.000 . 5.500 5.167 4.410 5.533 0.033 4 0 "[ . 1]" 1
106 2 8 PSU H1' 2 8 PSU H6 0.000 . 4.500 3.536 3.448 3.606 . 0 0 "[ . 1]" 1
107 2 8 PSU H2' 2 8 PSU H6 0.000 . 4.500 3.807 3.606 3.927 . 0 0 "[ . 1]" 1
108 2 8 PSU H1' 2 8 PSU H2' 0.000 . 3.500 2.801 2.778 2.862 . 0 0 "[ . 1]" 1
109 2 8 PSU H3' 2 8 PSU H6 0.000 . 4.500 2.777 2.452 3.271 . 0 0 "[ . 1]" 1
110 2 8 PSU H2' 2 8 PSU H3' 0.000 . 3.500 2.409 2.391 2.418 . 0 0 "[ . 1]" 1
111 1 7 U H3 2 6 A H2 0.000 . 4.000 2.877 2.661 3.189 . 0 0 "[ . 1]" 1
112 1 7 U H3 2 6 A H61 0.700 . 5.700 2.434 1.986 2.753 . 0 0 "[ . 1]" 1
113 1 6 G H1' 1 7 U H6 0.000 . 5.500 4.614 4.342 4.796 . 0 0 "[ . 1]" 1
114 1 6 G H2' 1 7 U H6 0.000 . 3.500 2.045 1.946 2.195 . 0 0 "[ . 1]" 1
115 1 6 G H2' 1 7 U H1' 0.000 . 4.500 3.916 3.268 4.540 0.040 4 0 "[ . 1]" 1
116 1 6 G H2' 1 7 U H3' 0.000 . 4.500 4.279 4.025 4.480 . 0 0 "[ . 1]" 1
117 1 7 U H1' 1 7 U H6 0.000 . 4.500 3.509 3.438 3.595 . 0 0 "[ . 1]" 1
118 1 7 U H2' 1 7 U H6 0.000 . 4.500 3.939 3.654 4.102 . 0 0 "[ . 1]" 1
119 1 7 U H1' 1 7 U H2' 0.000 . 3.500 2.816 2.785 2.855 . 0 0 "[ . 1]" 1
120 1 7 U H3' 1 7 U H6 0.000 . 4.500 3.042 2.738 3.295 . 0 0 "[ . 1]" 1
121 1 7 U H2' 1 7 U H3' 0.000 . 3.500 2.406 2.396 2.422 . 0 0 "[ . 1]" 1
122 2 6 A H1' 2 7 A H8 0.000 . 5.500 4.842 4.542 4.982 . 0 0 "[ . 1]" 1
123 2 6 A H2' 2 7 A H8 0.000 . 3.500 2.124 1.913 2.220 . 0 0 "[ . 1]" 1
124 2 6 A H3' 2 7 A H8 0.000 . 3.500 3.131 2.608 3.528 0.028 1 0 "[ . 1]" 1
125 2 6 A H2' 2 7 A H1' 0.000 . 4.500 3.774 3.337 4.514 0.014 1 0 "[ . 1]" 1
126 2 6 A H2' 2 7 A H3' 0.000 . 4.500 4.349 4.112 4.531 0.031 1 0 "[ . 1]" 1
127 2 6 A H8 2 7 A H8 0.000 . 5.500 4.973 4.155 5.575 0.075 8 0 "[ . 1]" 1
128 2 6 A H2 2 7 A H1' 0.000 . 5.500 4.463 3.683 5.403 . 0 0 "[ . 1]" 1
129 1 8 A H1' 2 6 A H2 0.000 . 5.500 4.028 2.902 4.844 . 0 0 "[ . 1]" 1
130 2 6 A H1' 2 6 A H8 0.000 . 4.500 3.781 3.733 3.827 . 0 0 "[ . 1]" 1
131 2 6 A H2' 2 6 A H8 0.000 . 4.500 3.798 3.684 3.929 . 0 0 "[ . 1]" 1
132 2 6 A H1' 2 6 A H2' 0.000 . 3.500 2.798 2.772 2.837 . 0 0 "[ . 1]" 1
133 2 6 A H3' 2 6 A H8 0.000 . 4.500 2.751 2.436 3.059 . 0 0 "[ . 1]" 1
134 2 6 A H2' 2 6 A H3' 0.000 . 3.500 2.404 2.387 2.418 . 0 0 "[ . 1]" 1
135 2 7 A H1' 2 8 PSU H6 0.000 . 5.500 4.575 4.410 4.791 . 0 0 "[ . 1]" 1
136 2 7 A H2' 2 8 PSU H6 0.000 . 3.500 1.968 1.877 2.081 . 0 0 "[ . 1]" 1
137 2 7 A H3' 2 8 PSU H6 0.000 . 3.500 3.111 2.483 3.562 0.062 5 0 "[ . 1]" 1
138 2 7 A H2' 2 8 PSU H1' 0.000 . 4.500 3.899 3.216 4.523 0.023 5 0 "[ . 1]" 1
139 2 7 A H2' 2 8 PSU H3' 0.000 . 4.500 4.198 3.976 4.523 0.023 6 0 "[ . 1]" 1
140 2 7 A H8 2 8 PSU H6 0.000 . 5.500 4.708 3.930 5.518 0.018 5 0 "[ . 1]" 1
141 2 7 A H1' 2 7 A H8 0.000 . 4.500 3.786 3.751 3.826 . 0 0 "[ . 1]" 1
142 2 7 A H2' 2 7 A H8 0.000 . 4.500 3.855 3.709 3.954 . 0 0 "[ . 1]" 1
143 2 7 A H1' 2 7 A H2' 0.000 . 3.500 2.777 2.758 2.801 . 0 0 "[ . 1]" 1
144 2 7 A H3' 2 7 A H8 0.000 . 4.500 2.679 2.434 2.919 . 0 0 "[ . 1]" 1
145 2 7 A H2' 2 7 A H3' 0.000 . 3.500 2.411 2.399 2.421 . 0 0 "[ . 1]" 1
146 1 8 A H2 2 5 U H3 0.000 . 3.500 2.793 2.542 3.067 . 0 0 "[ . 1]" 1
147 1 8 A Q6 2 5 U H3 0.000 . 2.800 2.271 1.947 2.569 . 0 0 "[ . 1]" 1
148 1 7 U H1' 1 8 A H8 0.000 . 5.500 4.713 4.525 4.919 . 0 0 "[ . 1]" 1
149 1 7 U H2' 1 8 A H8 0.000 . 3.500 1.959 1.815 2.115 . 0 0 "[ . 1]" 1
150 1 7 U H3' 1 8 A H8 0.000 . 3.500 2.983 2.406 3.351 . 0 0 "[ . 1]" 1
151 1 7 U H2' 1 8 A H1' 0.000 . 4.500 4.203 3.450 4.588 0.088 6 0 "[ . 1]" 1
152 1 7 U H2' 1 8 A H3' 0.000 . 4.500 4.440 4.289 4.534 0.034 1 0 "[ . 1]" 1
153 1 7 U H6 1 8 A H8 0.000 . 5.500 5.017 4.515 5.443 . 0 0 "[ . 1]" 1
154 1 8 A H1' 1 8 A H8 0.000 . 4.500 3.739 3.610 3.806 . 0 0 "[ . 1]" 1
155 1 8 A H2' 1 8 A H8 0.000 . 4.500 3.946 3.767 4.223 . 0 0 "[ . 1]" 1
156 1 8 A H1' 1 8 A H2' 0.000 . 3.500 2.785 2.740 2.829 . 0 0 "[ . 1]" 1
157 1 8 A H3' 1 8 A H8 0.000 . 4.500 2.886 2.525 3.464 . 0 0 "[ . 1]" 1
158 1 8 A H2' 1 8 A H3' 0.000 . 3.500 2.408 2.400 2.416 . 0 0 "[ . 1]" 1
159 2 5 U H1' 2 6 A H8 0.000 . 5.500 4.805 4.484 5.001 . 0 0 "[ . 1]" 1
160 2 5 U H2' 2 6 A H8 0.000 . 3.500 2.098 1.930 2.264 . 0 0 "[ . 1]" 1
161 2 5 U H3' 2 6 A H8 0.000 . 3.500 3.194 2.675 3.505 0.005 8 0 "[ . 1]" 1
162 2 5 U H2' 2 6 A H1' 0.000 . 4.500 3.877 3.505 4.401 . 0 0 "[ . 1]" 1
163 2 5 U H2' 2 6 A H3' 0.000 . 4.500 4.203 3.949 4.515 0.015 10 0 "[ . 1]" 1
164 2 5 U H6 2 6 A H8 0.000 . 5.500 4.849 3.951 5.533 0.033 5 0 "[ . 1]" 1
165 2 5 U H1' 2 5 U H6 0.000 . 4.500 3.607 3.520 3.654 . 0 0 "[ . 1]" 1
166 2 5 U H2' 2 5 U H6 0.000 . 4.500 3.717 3.567 3.922 . 0 0 "[ . 1]" 1
167 2 5 U H1' 2 5 U H2' 0.000 . 3.500 2.790 2.763 2.812 . 0 0 "[ . 1]" 1
168 2 5 U H3' 2 5 U H6 0.000 . 4.500 2.566 2.242 2.986 . 0 0 "[ . 1]" 1
169 2 5 U H2' 2 5 U H3' 0.000 . 3.500 2.408 2.399 2.422 . 0 0 "[ . 1]" 1
170 1 9 A H2 2 4 U H3 0.000 . 3.500 2.643 2.470 2.910 . 0 0 "[ . 1]" 1
171 1 9 A H61 2 4 U H3 0.000 . 2.800 2.453 2.134 2.659 . 0 0 "[ . 1]" 1
172 1 10 A H61 2 4 U H3 0.000 . 5.000 3.841 3.508 4.280 . 0 0 "[ . 1]" 1
173 2 4 U H3 2 5 U H3 0.000 . 5.000 4.092 3.364 4.732 . 0 0 "[ . 1]" 1
174 1 8 A H1' 1 9 A H8 0.000 . 5.500 4.659 4.489 4.899 . 0 0 "[ . 1]" 1
175 1 8 A H2' 1 9 A H8 0.000 . 3.500 1.958 1.818 2.109 . 0 0 "[ . 1]" 1
176 1 8 A H3' 1 9 A H8 0.000 . 3.500 2.938 2.575 3.361 . 0 0 "[ . 1]" 1
177 1 8 A H2' 1 9 A H1' 0.000 . 4.500 3.805 3.369 4.329 . 0 0 "[ . 1]" 1
178 1 8 A H2' 1 9 A H3' 0.000 . 4.500 4.269 4.093 4.513 0.013 8 0 "[ . 1]" 1
179 1 8 A H8 1 9 A H8 0.000 . 5.500 4.799 4.181 5.519 0.019 5 0 "[ . 1]" 1
180 1 8 A H2 1 9 A H1' 0.000 . 5.500 3.739 3.082 4.595 . 0 0 "[ . 1]" 1
181 1 8 A H2 2 6 A H1' 0.000 . 5.500 4.038 3.089 4.990 . 0 0 "[ . 1]" 1
182 1 9 A H1' 1 9 A H8 0.000 . 4.500 3.728 3.654 3.763 . 0 0 "[ . 1]" 1
183 1 9 A H2' 1 9 A H8 0.000 . 4.500 3.958 3.868 4.113 . 0 0 "[ . 1]" 1
184 1 9 A H1' 1 9 A H2' 0.000 . 3.500 2.793 2.773 2.812 . 0 0 "[ . 1]" 1
185 1 9 A H3' 1 9 A H8 0.000 . 4.500 2.987 2.871 3.132 . 0 0 "[ . 1]" 1
186 1 9 A H2' 1 9 A H3' 0.000 . 3.500 2.401 2.394 2.415 . 0 0 "[ . 1]" 1
187 2 4 U H1' 2 5 U H6 0.000 . 5.500 4.699 4.578 4.816 . 0 0 "[ . 1]" 1
188 2 4 U H2' 2 5 U H6 0.000 . 3.500 1.973 1.849 2.092 . 0 0 "[ . 1]" 1
189 2 4 U H3' 2 5 U H6 0.000 . 3.500 3.388 3.085 3.551 0.051 10 0 "[ . 1]" 1
190 2 4 U H2' 2 5 U H1' 0.000 . 4.500 4.162 3.621 4.531 0.031 7 0 "[ . 1]" 1
191 2 4 U H2' 2 5 U H3' 0.000 . 4.500 4.272 4.045 4.521 0.021 2 0 "[ . 1]" 1
192 2 4 U H6 2 5 U H6 0.000 . 5.500 5.135 4.789 5.445 . 0 0 "[ . 1]" 1
193 2 4 U H1' 2 4 U H6 0.000 . 4.500 3.606 3.553 3.649 . 0 0 "[ . 1]" 1
194 2 4 U H2' 2 4 U H6 0.000 . 4.500 3.721 3.574 3.903 . 0 0 "[ . 1]" 1
195 2 4 U H1' 2 4 U H2' 0.000 . 3.500 2.799 2.782 2.829 . 0 0 "[ . 1]" 1
196 2 4 U H3' 2 4 U H6 0.000 . 4.500 2.633 2.391 2.916 . 0 0 "[ . 1]" 1
197 2 4 U H2' 2 4 U H3' 0.000 . 3.500 2.407 2.395 2.422 . 0 0 "[ . 1]" 1
198 1 9 A H1' 1 10 A H8 0.000 . 5.500 4.774 4.434 4.964 . 0 0 "[ . 1]" 1
199 1 9 A H2' 1 10 A H8 0.000 . 3.500 2.033 1.736 2.191 . 0 0 "[ . 1]" 1
200 1 9 A H3' 1 10 A H8 0.000 . 3.500 3.273 3.170 3.365 . 0 0 "[ . 1]" 1
201 1 9 A H2' 1 10 A H1' 0.000 . 4.500 4.411 4.170 4.530 0.030 1 0 "[ . 1]" 1
202 1 9 A H2' 1 10 A H3' 0.000 . 4.500 4.469 4.333 4.524 0.024 2 0 "[ . 1]" 1
203 1 9 A H8 1 10 A H8 0.000 . 5.500 5.515 5.393 5.586 0.086 2 0 "[ . 1]" 1
204 1 9 A H2 1 10 A H1' 0.000 . 5.500 4.897 4.218 5.321 . 0 0 "[ . 1]" 1
205 1 9 A H2 2 5 U H1' 0.000 . 5.500 4.255 2.659 5.267 . 0 0 "[ . 1]" 1
206 1 10 A H1' 1 10 A H8 0.000 . 4.500 3.798 3.704 3.821 . 0 0 "[ . 1]" 1
207 1 10 A H2' 1 10 A H8 0.000 . 4.500 3.811 3.721 4.118 . 0 0 "[ . 1]" 1
208 1 10 A H1' 1 10 A H2' 0.000 . 3.500 2.755 2.745 2.761 . 0 0 "[ . 1]" 1
209 1 10 A H3' 1 10 A H8 0.000 . 4.500 2.540 2.406 2.860 . 0 0 "[ . 1]" 1
210 1 10 A H2' 1 10 A H3' 0.000 . 3.500 2.409 2.404 2.427 . 0 0 "[ . 1]" 1
211 1 10 A H1' 1 11 A H8 0.000 . 5.500 4.527 4.274 4.718 . 0 0 "[ . 1]" 1
212 1 10 A H2' 1 11 A H8 0.000 . 3.500 1.965 1.857 2.056 . 0 0 "[ . 1]" 1
213 1 10 A H3' 1 11 A H8 0.000 . 3.500 2.755 2.511 2.886 . 0 0 "[ . 1]" 1
214 1 10 A H2' 1 11 A H1' 0.000 . 4.500 3.798 3.305 4.315 . 0 0 "[ . 1]" 1
215 1 10 A H2' 1 11 A H3' 0.000 . 4.500 4.093 3.979 4.273 . 0 0 "[ . 1]" 1
216 1 10 A H8 1 11 A H8 0.000 . 5.500 4.226 3.669 4.959 . 0 0 "[ . 1]" 1
217 1 10 A H2 1 11 A H1' 0.000 . 5.500 4.355 3.071 5.506 0.006 3 0 "[ . 1]" 1
218 1 10 A H2 2 4 U H1' 0.000 . 5.500 3.915 2.830 4.597 . 0 0 "[ . 1]" 1
219 2 3 SUR H1' 2 4 U H6 0.000 . 5.500 4.734 4.586 4.895 . 0 0 "[ . 1]" 1
220 2 3 SUR H2' 2 4 U H6 0.000 . 3.500 2.009 1.895 2.168 . 0 0 "[ . 1]" 1
221 2 3 SUR H3' 2 4 U H6 0.000 . 3.500 2.813 2.590 3.084 . 0 0 "[ . 1]" 1
222 2 3 SUR H2' 2 4 U H1' 0.000 . 4.500 3.452 3.215 3.643 . 0 0 "[ . 1]" 1
223 2 3 SUR H2' 2 4 U H3' 0.000 . 4.500 4.108 4.041 4.314 . 0 0 "[ . 1]" 1
224 2 3 SUR H1' 2 3 SUR H2' 0.000 . 3.500 2.787 2.774 2.800 . 0 0 "[ . 1]" 1
225 2 3 SUR H2' 2 3 SUR H3' 0.000 . 3.500 2.408 2.400 2.417 . 0 0 "[ . 1]" 1
226 1 11 A H2 2 2 U H3 0.000 . 4.200 2.826 2.617 3.033 . 0 0 "[ . 1]" 1
227 1 11 A H61 2 2 U H3 0.000 . 2.800 2.255 1.978 2.528 . 0 0 "[ . 1]" 1
228 1 11 A H1' 1 11 A H8 0.000 . 4.500 3.747 3.657 3.807 . 0 0 "[ . 1]" 1
229 1 11 A H2' 1 11 A H8 0.000 . 4.500 3.912 3.766 4.090 . 0 0 "[ . 1]" 1
230 1 11 A H1' 1 11 A H2' 0.000 . 3.500 2.805 2.771 2.842 . 0 0 "[ . 1]" 1
231 1 11 A H3' 1 11 A H8 0.000 . 4.500 2.938 2.599 3.423 . 0 0 "[ . 1]" 1
232 1 11 A H2' 1 11 A H3' 0.000 . 3.500 2.405 2.397 2.409 . 0 0 "[ . 1]" 1
233 1 11 A H1' 1 12 G H8 0.000 . 5.500 4.729 4.437 4.964 . 0 0 "[ . 1]" 1
234 1 11 A H2' 1 12 G H8 0.000 . 3.500 2.044 1.887 2.166 . 0 0 "[ . 1]" 1
235 1 11 A H3' 1 12 G H8 0.000 . 3.500 2.980 2.676 3.411 . 0 0 "[ . 1]" 1
236 1 11 A H2' 1 12 G H1' 0.000 . 4.500 3.885 3.321 4.512 0.012 4 0 "[ . 1]" 1
237 1 11 A H2' 1 12 G H3' 0.000 . 4.500 4.233 3.942 4.504 0.004 5 0 "[ . 1]" 1
238 1 11 A H8 1 12 G H8 0.000 . 5.500 4.684 4.237 5.181 . 0 0 "[ . 1]" 1
239 1 11 A H2 1 12 G H1' 0.000 . 5.500 4.127 3.467 5.456 . 0 0 "[ . 1]" 1
240 1 11 A H2 2 3 SUR H1' 0.000 . 5.500 4.441 3.002 5.102 . 0 0 "[ . 1]" 1
241 2 2 U H2' 2 3 SUR H1' 0.000 . 4.500 4.289 3.859 4.537 0.037 4 0 "[ . 1]" 1
242 2 2 U H2' 2 3 SUR H3' 0.000 . 4.500 4.256 4.133 4.461 . 0 0 "[ . 1]" 1
243 2 2 U H1' 2 2 U H6 0.000 . 4.500 3.596 3.515 3.643 . 0 0 "[ . 1]" 1
244 2 2 U H2' 2 2 U H6 0.000 . 4.500 3.747 3.601 3.947 . 0 0 "[ . 1]" 1
245 2 2 U H1' 2 2 U H2' 0.000 . 3.500 2.789 2.776 2.816 . 0 0 "[ . 1]" 1
246 2 2 U H3' 2 2 U H6 0.000 . 4.500 2.614 2.331 3.040 . 0 0 "[ . 1]" 1
247 2 2 U H2' 2 2 U H3' 0.000 . 3.500 2.408 2.398 2.416 . 0 0 "[ . 1]" 1
248 1 12 G H1 2 1 C H41 0.000 . 5.000 2.704 2.139 3.177 . 0 0 "[ . 1]" 1
249 1 12 G H1' 1 12 G H8 0.000 . 4.500 3.758 3.712 3.812 . 0 0 "[ . 1]" 1
250 1 12 G H2' 1 12 G H8 0.000 . 4.500 3.823 3.737 3.948 . 0 0 "[ . 1]" 1
251 1 12 G H1' 1 12 G H2' 0.000 . 3.500 2.821 2.763 2.838 . 0 0 "[ . 1]" 1
252 1 12 G H3' 1 12 G H8 0.000 . 4.500 2.906 2.487 3.168 . 0 0 "[ . 1]" 1
253 1 12 G H2' 1 12 G H3' 0.000 . 3.500 2.398 2.395 2.402 . 0 0 "[ . 1]" 1
254 2 1 C H1' 2 2 U H6 0.000 . 5.500 4.713 4.584 4.876 . 0 0 "[ . 1]" 1
255 2 1 C H2' 2 2 U H6 0.000 . 3.500 2.005 1.897 2.118 . 0 0 "[ . 1]" 1
256 2 1 C H3' 2 2 U H6 0.000 . 3.500 3.110 2.651 3.460 . 0 0 "[ . 1]" 1
257 2 1 C H2' 2 2 U H1' 0.000 . 4.500 4.121 3.718 4.541 0.041 3 0 "[ . 1]" 1
258 2 1 C H2' 2 2 U H3' 0.000 . 4.500 4.343 4.135 4.514 0.014 8 0 "[ . 1]" 1
259 2 1 C H6 2 2 U H6 0.000 . 5.500 5.187 4.684 5.503 0.003 6 0 "[ . 1]" 1
260 2 1 C H1' 2 1 C H6 0.000 . 4.500 3.537 3.441 3.609 . 0 0 "[ . 1]" 1
261 2 1 C H2' 2 1 C H6 0.000 . 4.500 3.944 3.751 4.171 . 0 0 "[ . 1]" 1
262 2 1 C H1' 2 1 C H2' 0.000 . 3.500 2.768 2.751 2.775 . 0 0 "[ . 1]" 1
263 2 1 C H3' 2 1 C H6 0.000 . 4.500 2.831 2.552 3.189 . 0 0 "[ . 1]" 1
264 2 1 C H2' 2 1 C H3' 0.000 . 3.500 2.409 2.402 2.414 . 0 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 46
_Distance_constraint_stats_list.Viol_count 151
_Distance_constraint_stats_list.Viol_total 116.587
_Distance_constraint_stats_list.Viol_max 0.994
_Distance_constraint_stats_list.Viol_rms 0.1258
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0253
_Distance_constraint_stats_list.Viol_average_violations_only 0.0772
_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 0.381 0.047 7 0 "[ . 1]"
1 2 C 0.536 0.070 5 0 "[ . 1]"
1 3 G 8.712 0.994 6 10 [-****+****]
1 4 G 0.221 0.068 7 0 "[ . 1]"
1 7 U 0.177 0.036 5 0 "[ . 1]"
1 8 A 0.401 0.067 1 0 "[ . 1]"
1 9 A 0.253 0.050 8 0 "[ . 1]"
1 10 A 0.401 0.042 8 0 "[ . 1]"
1 11 A 0.355 0.052 10 0 "[ . 1]"
1 12 G 0.220 0.044 2 0 "[ . 1]"
2 1 C 0.220 0.044 2 0 "[ . 1]"
2 2 U 0.355 0.052 10 0 "[ . 1]"
2 3 SUR 0.401 0.042 8 0 "[ . 1]"
2 4 U 0.253 0.050 8 0 "[ . 1]"
2 5 U 0.401 0.067 1 0 "[ . 1]"
2 6 A 0.177 0.036 5 0 "[ . 1]"
2 9 C 0.221 0.068 7 0 "[ . 1]"
2 10 U 8.712 0.994 6 10 [-****+****]
2 11 G 0.536 0.070 5 0 "[ . 1]"
2 12 C 0.381 0.047 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 G H1 2 12 C N3 1.850 . 2.050 1.877 1.840 1.904 . 0 0 "[ . 1]" 2
2 1 1 G N1 2 12 C N3 2.910 2.660 3.160 2.839 2.826 2.864 . 0 0 "[ . 1]" 2
3 1 1 G H22 2 12 C O2 1.980 . 2.180 1.748 1.733 1.759 0.047 7 0 "[ . 1]" 2
4 1 1 G N2 2 12 C O2 2.900 2.650 3.150 2.725 2.708 2.747 . 0 0 "[ . 1]" 2
5 1 1 G O6 2 12 C H41 1.670 . 1.870 1.860 1.806 1.892 0.022 8 0 "[ . 1]" 2
6 1 1 G O6 2 12 C N4 2.900 2.650 3.150 2.834 2.794 2.882 . 0 0 "[ . 1]" 2
7 1 2 C N3 2 11 G H1 1.850 . 2.050 1.802 1.747 1.850 . 0 0 "[ . 1]" 2
8 1 2 C N3 2 11 G N1 2.910 2.660 3.160 2.789 2.743 2.832 . 0 0 "[ . 1]" 2
9 1 2 C O2 2 11 G H22 1.980 . 2.180 1.728 1.710 1.753 0.070 5 0 "[ . 1]" 2
10 1 2 C O2 2 11 G N2 2.900 2.650 3.150 2.696 2.658 2.732 . 0 0 "[ . 1]" 2
11 1 2 C H41 2 11 G O6 1.670 . 1.870 1.821 1.763 1.884 0.014 10 0 "[ . 1]" 2
12 1 2 C N4 2 11 G O6 2.900 2.650 3.150 2.804 2.744 2.887 . 0 0 "[ . 1]" 2
13 1 3 G O6 2 10 U H3 1.850 . 2.050 2.072 2.053 2.099 0.049 2 0 "[ . 1]" 2
14 1 3 G O6 2 10 U N3 2.950 2.700 3.200 3.070 3.046 3.104 . 0 0 "[ . 1]" 2
15 1 3 G H1 2 10 U O2 2.900 2.650 3.150 1.801 1.656 2.066 0.994 6 10 [-****+****] 2
16 1 4 G H1 2 9 C N3 1.850 . 2.050 1.840 1.752 2.076 0.026 10 0 "[ . 1]" 2
17 1 4 G N1 2 9 C N3 2.910 2.660 3.160 2.790 2.716 2.918 . 0 0 "[ . 1]" 2
18 1 4 G H22 2 9 C O2 1.980 . 2.180 1.822 1.712 2.182 0.068 7 0 "[ . 1]" 2
19 1 4 G N2 2 9 C O2 2.900 2.650 3.150 2.789 2.670 3.092 . 0 0 "[ . 1]" 2
20 1 4 G O6 2 9 C H41 1.670 . 1.870 1.791 1.744 1.884 0.014 9 0 "[ . 1]" 2
21 1 4 G O6 2 9 C N4 2.900 2.650 3.150 2.729 2.684 2.818 . 0 0 "[ . 1]" 2
22 1 7 U H3 2 6 A N1 1.850 . 2.050 1.894 1.677 2.070 0.020 5 0 "[ . 1]" 2
23 1 7 U N3 2 6 A N1 2.950 2.700 3.200 2.893 2.685 3.069 0.015 1 0 "[ . 1]" 2
24 1 7 U O4 2 6 A N6 2.900 2.650 3.150 2.653 2.614 2.791 0.036 5 0 "[ . 1]" 2
25 1 7 U O4 2 6 A H61 1.780 . 1.980 1.664 1.633 1.838 . 0 0 "[ . 1]" 2
26 1 8 A N1 2 5 U H3 1.850 . 2.050 1.697 1.646 1.880 0.004 8 0 "[ . 1]" 2
27 1 8 A N1 2 5 U N3 2.950 2.700 3.200 2.697 2.633 2.887 0.067 1 0 "[ . 1]" 2
28 1 8 A N6 2 5 U O4 2.900 2.650 3.150 2.652 2.604 2.801 0.046 10 0 "[ . 1]" 2
29 1 8 A Q6 2 5 U O4 1.780 . 1.980 1.649 1.606 1.809 . 0 0 "[ . 1]" 2
30 1 9 A N1 2 4 U H3 1.850 . 2.050 1.672 1.645 1.693 0.005 1 0 "[ . 1]" 2
31 1 9 A N1 2 4 U N3 2.950 2.700 3.200 2.677 2.650 2.690 0.050 8 0 "[ . 1]" 2
32 1 9 A N6 2 4 U O4 2.900 2.650 3.150 2.836 2.647 2.953 0.003 10 0 "[ . 1]" 2
33 1 9 A H61 2 4 U O4 1.780 . 1.980 1.855 1.642 1.998 0.018 1 0 "[ . 1]" 2
34 1 10 A N1 2 3 SUR N3 2.850 2.650 3.050 2.662 2.608 2.723 0.042 8 0 "[ . 1]" 2
35 1 10 A N6 2 3 SUR O4 2.800 2.600 3.000 2.595 2.568 2.618 0.032 2 0 "[ . 1]" 2
36 1 10 A H61 2 3 SUR O4 1.780 . 1.930 1.606 1.592 1.626 0.038 8 0 "[ . 1]" 2
37 1 11 A N1 2 2 U H3 1.850 . 2.050 1.693 1.648 1.767 0.002 10 0 "[ . 1]" 2
38 1 11 A N1 2 2 U N3 2.950 2.700 3.200 2.697 2.648 2.779 0.052 10 0 "[ . 1]" 2
39 1 11 A N6 2 2 U O4 2.900 2.650 3.150 2.636 2.600 2.702 0.050 6 0 "[ . 1]" 2
40 1 11 A H61 2 2 U O4 1.780 . 1.980 1.633 1.598 1.694 . 0 0 "[ . 1]" 2
41 1 12 G H1 2 1 C N3 1.850 . 2.050 1.830 1.782 1.894 . 0 0 "[ . 1]" 2
42 1 12 G N1 2 1 C N3 2.910 2.660 3.160 2.813 2.775 2.837 . 0 0 "[ . 1]" 2
43 1 12 G H22 2 1 C O2 1.980 . 2.180 1.758 1.736 1.770 0.044 2 0 "[ . 1]" 2
44 1 12 G N2 2 1 C O2 2.900 2.650 3.150 2.731 2.693 2.765 . 0 0 "[ . 1]" 2
45 1 12 G O6 2 1 C H41 1.670 . 1.870 1.834 1.787 1.874 0.004 7 0 "[ . 1]" 2
46 1 12 G O6 2 1 C N4 2.900 2.650 3.150 2.804 2.759 2.863 . 0 0 "[ . 1]" 2
stop_
save_
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