NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
618386 |
5wq1   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5wq1
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 69
_Distance_constraint_stats_list.Viol_count 920
_Distance_constraint_stats_list.Viol_total 2185.908
_Distance_constraint_stats_list.Viol_max 0.159
_Distance_constraint_stats_list.Viol_rms 0.0605
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0792
_Distance_constraint_stats_list.Viol_average_violations_only 0.1188
_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 4.865 0.148 11 0 "[ . 1 . 2]"
1 2 G 4.759 0.150 20 0 "[ . 1 . 2]"
1 3 A 4.721 0.147 3 0 "[ . 1 . 2]"
1 4 C 4.688 0.147 15 0 "[ . 1 . 2]"
1 5 A 4.560 0.142 1 0 "[ . 1 . 2]"
1 6 U 4.706 0.151 4 0 "[ . 1 . 2]"
1 7 C 4.786 0.144 8 0 "[ . 1 . 2]"
1 8 A 4.766 0.145 17 0 "[ . 1 . 2]"
1 9 G 4.775 0.147 9 0 "[ . 1 . 2]"
1 10 A 4.872 0.156 8 0 "[ . 1 . 2]"
1 11 U 4.640 0.158 2 0 "[ . 1 . 2]"
1 12 U 4.722 0.157 8 0 "[ . 1 . 2]"
1 13 U 4.567 0.156 19 0 "[ . 1 . 2]"
1 14 C 4.575 0.159 9 0 "[ . 1 . 2]"
1 15 C 4.656 0.159 6 0 "[ . 1 . 2]"
1 16 U 4.888 0.154 8 0 "[ . 1 . 2]"
1 17 G 4.779 0.143 8 0 "[ . 1 . 2]"
1 18 G 4.947 0.156 12 0 "[ . 1 . 2]"
1 19 U 4.907 0.156 13 0 "[ . 1 . 2]"
1 20 G 4.813 0.143 14 0 "[ . 1 . 2]"
1 21 U 4.825 0.151 18 0 "[ . 1 . 2]"
1 22 C 4.802 0.148 11 0 "[ . 1 . 2]"
1 23 C 4.675 0.148 18 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 C4' 1 1 G O4' . . 1.440 1.431 1.430 1.432 . 0 0 "[ . 1 . 2]" 1
2 1 1 G C5' 1 1 G O4' . . 2.320 2.466 2.463 2.468 0.148 11 0 "[ . 1 . 2]" 1
3 1 1 G C3' 1 1 G C5' . . 2.480 2.577 2.576 2.578 0.098 3 0 "[ . 1 . 2]" 1
4 1 2 G C4' 1 2 G O4' . . 1.440 1.430 1.429 1.431 . 0 0 "[ . 1 . 2]" 1
5 1 2 G C5' 1 2 G O4' . . 2.320 2.468 2.467 2.470 0.150 20 0 "[ . 1 . 2]" 1
6 1 2 G C3' 1 2 G C5' . . 2.480 2.570 2.567 2.571 0.091 18 0 "[ . 1 . 2]" 1
7 1 3 A C4' 1 3 A O4' . . 1.440 1.429 1.428 1.430 . 0 0 "[ . 1 . 2]" 1
8 1 3 A C5' 1 3 A O4' . . 2.320 2.466 2.464 2.467 0.147 3 0 "[ . 1 . 2]" 1
9 1 3 A C3' 1 3 A C5' . . 2.480 2.570 2.569 2.572 0.092 20 0 "[ . 1 . 2]" 1
10 1 4 C C4' 1 4 C O4' . . 1.440 1.430 1.429 1.431 . 0 0 "[ . 1 . 2]" 1
11 1 4 C C5' 1 4 C O4' . . 2.320 2.466 2.465 2.467 0.147 15 0 "[ . 1 . 2]" 1
12 1 4 C C3' 1 4 C C5' . . 2.480 2.569 2.566 2.570 0.090 10 0 "[ . 1 . 2]" 1
13 1 5 A C4' 1 5 A O4' . . 1.440 1.430 1.429 1.431 . 0 0 "[ . 1 . 2]" 1
14 1 5 A C5' 1 5 A O4' . . 2.320 2.461 2.460 2.462 0.142 1 0 "[ . 1 . 2]" 1
15 1 5 A C3' 1 5 A C5' . . 2.480 2.567 2.564 2.568 0.088 16 0 "[ . 1 . 2]" 1
16 1 6 U C4' 1 6 U O4' . . 1.440 1.430 1.429 1.431 . 0 0 "[ . 1 . 2]" 1
17 1 6 U C5' 1 6 U O4' . . 2.320 2.470 2.468 2.471 0.151 4 0 "[ . 1 . 2]" 1
18 1 6 U C3' 1 6 U C5' . . 2.480 2.566 2.564 2.567 0.087 8 0 "[ . 1 . 2]" 1
19 1 7 C C4' 1 7 C O4' . . 1.440 1.430 1.429 1.431 . 0 0 "[ . 1 . 2]" 1
20 1 7 C C5' 1 7 C O4' . . 2.320 2.462 2.461 2.464 0.144 8 0 "[ . 1 . 2]" 1
21 1 7 C C3' 1 7 C C5' . . 2.480 2.577 2.575 2.578 0.098 17 0 "[ . 1 . 2]" 1
22 1 8 A C4' 1 8 A O4' . . 1.440 1.430 1.429 1.431 . 0 0 "[ . 1 . 2]" 1
23 1 8 A C5' 1 8 A O4' . . 2.320 2.462 2.461 2.465 0.145 17 0 "[ . 1 . 2]" 1
24 1 8 A C3' 1 8 A C5' . . 2.480 2.576 2.573 2.580 0.100 14 0 "[ . 1 . 2]" 1
25 1 9 G C4' 1 9 G O4' . . 1.440 1.430 1.429 1.431 . 0 0 "[ . 1 . 2]" 1
26 1 9 G C5' 1 9 G O4' . . 2.320 2.462 2.460 2.467 0.147 9 0 "[ . 1 . 2]" 1
27 1 9 G C3' 1 9 G C5' . . 2.480 2.577 2.572 2.583 0.103 7 0 "[ . 1 . 2]" 1
28 1 10 A C4' 1 10 A O4' . . 1.440 1.430 1.428 1.431 . 0 0 "[ . 1 . 2]" 1
29 1 10 A C5' 1 10 A O4' . . 2.320 2.467 2.460 2.476 0.156 8 0 "[ . 1 . 2]" 1
30 1 10 A C3' 1 10 A C5' . . 2.480 2.577 2.568 2.600 0.120 20 0 "[ . 1 . 2]" 1
31 1 11 U C4' 1 11 U O4' . . 1.440 1.430 1.425 1.431 . 0 0 "[ . 1 . 2]" 1
32 1 11 U C5' 1 11 U O4' . . 2.320 2.465 2.459 2.478 0.158 2 0 "[ . 1 . 2]" 1
33 1 11 U C3' 1 11 U C5' . . 2.480 2.567 2.559 2.597 0.117 7 0 "[ . 1 . 2]" 1
34 1 12 U C4' 1 12 U O4' . . 1.440 1.431 1.429 1.432 . 0 0 "[ . 1 . 2]" 1
35 1 12 U C5' 1 12 U O4' . . 2.320 2.465 2.460 2.477 0.157 8 0 "[ . 1 . 2]" 1
36 1 12 U C3' 1 12 U C5' . . 2.480 2.571 2.560 2.595 0.115 15 0 "[ . 1 . 2]" 1
37 1 13 U C4' 1 13 U O4' . . 1.440 1.431 1.430 1.433 . 0 0 "[ . 1 . 2]" 1
38 1 13 U C5' 1 13 U O4' . . 2.320 2.464 2.460 2.476 0.156 19 0 "[ . 1 . 2]" 1
39 1 13 U C3' 1 13 U C5' . . 2.480 2.564 2.558 2.577 0.097 7 0 "[ . 1 . 2]" 1
40 1 14 C C4' 1 14 C O4' . . 1.440 1.430 1.429 1.433 . 0 0 "[ . 1 . 2]" 1
41 1 14 C C5' 1 14 C O4' . . 2.320 2.465 2.458 2.479 0.159 9 0 "[ . 1 . 2]" 1
42 1 14 C C3' 1 14 C C5' . . 2.480 2.564 2.558 2.573 0.093 15 0 "[ . 1 . 2]" 1
43 1 15 C C4' 1 15 C O4' . . 1.440 1.430 1.429 1.432 . 0 0 "[ . 1 . 2]" 1
44 1 15 C C5' 1 15 C O4' . . 2.320 2.467 2.460 2.479 0.159 6 0 "[ . 1 . 2]" 1
45 1 15 C C3' 1 15 C C5' . . 2.480 2.566 2.558 2.605 0.125 8 0 "[ . 1 . 2]" 1
46 1 16 U C4' 1 16 U O4' . . 1.440 1.430 1.429 1.431 . 0 0 "[ . 1 . 2]" 1
47 1 16 U C5' 1 16 U O4' . . 2.320 2.471 2.469 2.474 0.154 8 0 "[ . 1 . 2]" 1
48 1 16 U C3' 1 16 U C5' . . 2.480 2.574 2.569 2.578 0.098 7 0 "[ . 1 . 2]" 1
49 1 17 G C4' 1 17 G O4' . . 1.440 1.430 1.430 1.432 . 0 0 "[ . 1 . 2]" 1
50 1 17 G C5' 1 17 G O4' . . 2.320 2.462 2.461 2.463 0.143 8 0 "[ . 1 . 2]" 1
51 1 17 G C3' 1 17 G C5' . . 2.480 2.577 2.574 2.580 0.100 9 0 "[ . 1 . 2]" 1
52 1 18 G C4' 1 18 G O4' . . 1.440 1.430 1.429 1.431 . 0 0 "[ . 1 . 2]" 1
53 1 18 G C5' 1 18 G O4' . . 2.320 2.474 2.472 2.476 0.156 12 0 "[ . 1 . 2]" 1
54 1 18 G C3' 1 18 G C5' . . 2.480 2.574 2.571 2.576 0.096 2 0 "[ . 1 . 2]" 1
55 1 19 U C4' 1 19 U O4' . . 1.440 1.430 1.429 1.431 . 0 0 "[ . 1 . 2]" 1
56 1 19 U C5' 1 19 U O4' . . 2.320 2.475 2.473 2.476 0.156 13 0 "[ . 1 . 2]" 1
57 1 19 U C3' 1 19 U C5' . . 2.480 2.570 2.569 2.571 0.091 2 0 "[ . 1 . 2]" 1
58 1 20 G C4' 1 20 G O4' . . 1.440 1.429 1.428 1.430 . 0 0 "[ . 1 . 2]" 1
59 1 20 G C5' 1 20 G O4' . . 2.320 2.462 2.460 2.463 0.143 14 0 "[ . 1 . 2]" 1
60 1 20 G C3' 1 20 G C5' . . 2.480 2.579 2.577 2.580 0.100 14 0 "[ . 1 . 2]" 1
61 1 21 U C4' 1 21 U O4' . . 1.440 1.430 1.429 1.431 . 0 0 "[ . 1 . 2]" 1
62 1 21 U C5' 1 21 U O4' . . 2.320 2.469 2.468 2.471 0.151 18 0 "[ . 1 . 2]" 1
63 1 21 U C3' 1 21 U C5' . . 2.480 2.572 2.570 2.573 0.093 12 0 "[ . 1 . 2]" 1
64 1 22 C C4' 1 22 C O4' . . 1.440 1.429 1.428 1.430 . 0 0 "[ . 1 . 2]" 1
65 1 22 C C5' 1 22 C O4' . . 2.320 2.466 2.465 2.468 0.148 11 0 "[ . 1 . 2]" 1
66 1 22 C C3' 1 22 C C5' . . 2.480 2.574 2.573 2.575 0.095 3 0 "[ . 1 . 2]" 1
67 1 23 C C4' 1 23 C O4' . . 1.440 1.429 1.428 1.430 . 0 0 "[ . 1 . 2]" 1
68 1 23 C C5' 1 23 C O4' . . 2.320 2.466 2.461 2.468 0.148 18 0 "[ . 1 . 2]" 1
69 1 23 C C3' 1 23 C C5' . . 2.480 2.568 2.566 2.574 0.094 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 121
_Distance_constraint_stats_list.Viol_count 563
_Distance_constraint_stats_list.Viol_total 685.132
_Distance_constraint_stats_list.Viol_max 1.013
_Distance_constraint_stats_list.Viol_rms 0.0546
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0142
_Distance_constraint_stats_list.Viol_average_violations_only 0.0608
_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 1.635 0.072 20 0 "[ . 1 . 2]"
1 2 G 1.264 0.049 8 0 "[ . 1 . 2]"
1 3 A 0.799 0.039 1 0 "[ . 1 . 2]"
1 4 C 0.662 0.039 1 0 "[ . 1 . 2]"
1 5 A 0.380 0.024 2 0 "[ . 1 . 2]"
1 6 U 7.348 0.328 7 0 "[ . 1 . 2]"
1 7 C 7.297 0.328 7 0 "[ . 1 . 2]"
1 8 A 0.628 0.036 18 0 "[ . 1 . 2]"
1 9 G 1.627 0.081 8 0 "[ . 1 . 2]"
1 10 A 3.421 1.013 14 2 "[ . 1 +. -2]"
1 11 U 1.952 1.013 14 2 "[ . 1 +. -2]"
1 12 U 1.346 0.161 19 0 "[ . 1 . 2]"
1 13 U 4.945 0.462 14 0 "[ . 1 . 2]"
1 14 C 1.475 0.138 9 0 "[ . 1 . 2]"
1 15 C 1.164 0.086 8 0 "[ . 1 . 2]"
1 16 U 1.230 0.086 8 0 "[ . 1 . 2]"
1 17 G 6.732 0.313 19 0 "[ . 1 . 2]"
1 18 G 6.953 0.313 19 0 "[ . 1 . 2]"
1 19 U 0.349 0.018 4 0 "[ . 1 . 2]"
1 20 G 1.768 0.051 17 0 "[ . 1 . 2]"
1 21 U 0.886 0.051 17 0 "[ . 1 . 2]"
1 22 C 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 C 0.000 0.000 . 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 H2' 1 1 G H8 . . 4.000 4.064 4.048 4.072 0.072 20 0 "[ . 1 . 2]" 2
2 1 1 G H3' 1 1 G H8 . . 3.000 2.896 2.864 2.912 . 0 0 "[ . 1 . 2]" 2
3 1 2 G H2' 1 2 G H8 . . 4.000 4.045 4.028 4.049 0.049 8 0 "[ . 1 . 2]" 2
4 1 2 G H3' 1 2 G H8 . . 3.000 2.902 2.880 2.914 . 0 0 "[ . 1 . 2]" 2
5 1 3 A H2' 1 3 A H8 . . 4.000 4.007 3.998 4.010 0.010 13 0 "[ . 1 . 2]" 2
6 1 3 A H3' 1 3 A H8 . . 3.000 2.881 2.869 2.887 . 0 0 "[ . 1 . 2]" 2
7 1 4 C H2' 1 4 C H6 . . 4.000 3.851 3.839 3.855 . 0 0 "[ . 1 . 2]" 2
8 1 4 C H3' 1 4 C H6 . . 3.000 2.662 2.640 2.674 . 0 0 "[ . 1 . 2]" 2
9 1 5 A H2' 1 5 A H8 . . 4.000 3.917 3.894 3.928 . 0 0 "[ . 1 . 2]" 2
10 1 5 A H3' 1 5 A H8 . . 3.000 2.827 2.813 2.835 . 0 0 "[ . 1 . 2]" 2
11 1 6 U H2' 1 6 U H6 . . 4.000 3.707 3.695 3.719 . 0 0 "[ . 1 . 2]" 2
12 1 6 U H3' 1 6 U H6 . . 3.000 2.479 2.472 2.487 . 0 0 "[ . 1 . 2]" 2
13 1 7 C H2' 1 7 C H6 . . 4.000 3.699 3.690 3.711 . 0 0 "[ . 1 . 2]" 2
14 1 7 C H3' 1 7 C H6 . . 3.000 2.459 2.443 2.473 . 0 0 "[ . 1 . 2]" 2
15 1 8 A H2' 1 8 A H8 . . 4.000 3.933 3.906 3.958 . 0 0 "[ . 1 . 2]" 2
16 1 8 A H3' 1 8 A H8 . . 3.000 2.671 2.640 2.712 . 0 0 "[ . 1 . 2]" 2
17 1 9 G H2' 1 9 G H8 . . 4.000 4.051 4.028 4.081 0.081 8 0 "[ . 1 . 2]" 2
18 1 9 G H3' 1 9 G H8 . . 3.000 2.935 2.833 3.020 0.020 19 0 "[ . 1 . 2]" 2
19 1 10 A H2' 1 10 A H8 . . 4.000 4.033 3.933 4.084 0.084 20 0 "[ . 1 . 2]" 2
20 1 10 A H3' 1 10 A H8 . . 3.000 3.012 2.827 3.066 0.066 9 0 "[ . 1 . 2]" 2
21 1 11 U H2' 1 11 U H6 . . 4.000 3.916 3.597 4.069 0.069 14 0 "[ . 1 . 2]" 2
22 1 11 U H3' 1 11 U H6 . . 4.000 2.812 2.571 3.005 . 0 0 "[ . 1 . 2]" 2
23 1 12 U H2' 1 12 U H6 . . 3.000 2.374 2.208 2.546 . 0 0 "[ . 1 . 2]" 2
24 1 12 U H3' 1 12 U H6 . . 4.000 4.067 4.022 4.161 0.161 19 0 "[ . 1 . 2]" 2
25 1 13 U H2' 1 13 U H6 . . 3.000 2.651 2.111 2.985 . 0 0 "[ . 1 . 2]" 2
26 1 13 U H3' 1 13 U H6 . . 4.000 4.240 3.847 4.462 0.462 14 0 "[ . 1 . 2]" 2
27 1 14 C H2' 1 14 C H6 . . 3.000 2.421 2.183 2.729 . 0 0 "[ . 1 . 2]" 2
28 1 14 C H3' 1 14 C H6 . . 4.000 4.074 4.037 4.138 0.138 9 0 "[ . 1 . 2]" 2
29 1 15 C H2' 1 15 C H6 . . 4.000 3.948 3.721 4.037 0.037 2 0 "[ . 1 . 2]" 2
30 1 15 C H3' 1 15 C H6 . . 3.000 2.712 2.409 2.862 . 0 0 "[ . 1 . 2]" 2
31 1 16 U H2' 1 16 U H6 . . 4.000 3.863 3.824 3.904 . 0 0 "[ . 1 . 2]" 2
32 1 16 U H3' 1 16 U H6 . . 3.000 2.623 2.563 2.681 . 0 0 "[ . 1 . 2]" 2
33 1 17 G H2' 1 17 G H8 . . 4.000 4.028 4.016 4.036 0.036 1 0 "[ . 1 . 2]" 2
34 1 17 G H3' 1 17 G H8 . . 3.000 2.814 2.792 2.827 . 0 0 "[ . 1 . 2]" 2
35 1 18 G H2' 1 18 G H8 . . 4.000 4.029 4.017 4.035 0.035 8 0 "[ . 1 . 2]" 2
36 1 18 G H3' 1 18 G H8 . . 3.000 2.966 2.956 2.974 . 0 0 "[ . 1 . 2]" 2
37 1 19 U H2' 1 19 U H6 . . 4.000 3.790 3.782 3.794 . 0 0 "[ . 1 . 2]" 2
38 1 19 U H3' 1 19 U H6 . . 3.000 2.506 2.490 2.516 . 0 0 "[ . 1 . 2]" 2
39 1 20 G H2' 1 20 G H8 . . 4.000 4.044 4.032 4.049 0.049 18 0 "[ . 1 . 2]" 2
40 1 20 G H3' 1 20 G H8 . . 3.000 2.947 2.928 2.954 . 0 0 "[ . 1 . 2]" 2
41 1 21 U H2' 1 21 U H6 . . 4.000 3.869 3.854 3.873 . 0 0 "[ . 1 . 2]" 2
42 1 21 U H3' 1 21 U H6 . . 3.000 2.655 2.641 2.661 . 0 0 "[ . 1 . 2]" 2
43 1 22 C H2' 1 22 C H6 . . 4.000 3.824 3.807 3.830 . 0 0 "[ . 1 . 2]" 2
44 1 22 C H3' 1 22 C H6 . . 3.000 2.666 2.650 2.672 . 0 0 "[ . 1 . 2]" 2
45 1 23 C H2' 1 23 C H6 . . 4.000 3.697 3.688 3.702 . 0 0 "[ . 1 . 2]" 2
46 1 23 C H3' 1 23 C H6 . . 3.000 2.614 2.595 2.635 . 0 0 "[ . 1 . 2]" 2
47 1 1 G H8 1 2 G H8 . . 5.000 4.885 4.868 4.900 . 0 0 "[ . 1 . 2]" 2
48 1 1 G H2' 1 2 G H8 . . 2.700 2.261 2.212 2.303 . 0 0 "[ . 1 . 2]" 2
49 1 1 G H3' 1 2 G H8 . . 3.300 3.318 3.315 3.323 0.023 4 0 "[ . 1 . 2]" 2
50 1 1 G H1' 1 2 G H8 . . 5.000 4.769 4.733 4.805 . 0 0 "[ . 1 . 2]" 2
51 1 2 G H8 1 3 A H8 . . 5.000 4.928 4.911 4.943 . 0 0 "[ . 1 . 2]" 2
52 1 2 G H2' 1 3 A H8 . . 2.700 2.251 2.207 2.268 . 0 0 "[ . 1 . 2]" 2
53 1 2 G H1' 1 3 A H8 . . 5.000 4.815 4.788 4.824 . 0 0 "[ . 1 . 2]" 2
54 1 3 A H2 1 4 C H1' . . 5.000 3.602 3.512 3.651 . 0 0 "[ . 1 . 2]" 2
55 1 3 A H8 1 4 C H6 . . 5.000 5.003 5.001 5.007 0.007 20 0 "[ . 1 . 2]" 2
56 1 3 A H8 1 4 C H5 . . 5.000 4.416 4.390 4.468 . 0 0 "[ . 1 . 2]" 2
57 1 3 A H2' 1 4 C H6 . . 2.700 2.246 2.196 2.262 . 0 0 "[ . 1 . 2]" 2
58 1 3 A H3' 1 4 C H6 . . 3.300 3.330 3.325 3.339 0.039 1 0 "[ . 1 . 2]" 2
59 1 3 A H1' 1 4 C H6 . . 5.000 4.881 4.839 4.899 . 0 0 "[ . 1 . 2]" 2
60 1 4 C H6 1 5 A H8 . . 5.000 4.811 4.795 4.826 . 0 0 "[ . 1 . 2]" 2
61 1 4 C H2' 1 5 A H8 . . 2.700 2.188 2.180 2.204 . 0 0 "[ . 1 . 2]" 2
62 1 4 C H3' 1 5 A H8 . . 3.300 3.279 3.271 3.291 . 0 0 "[ . 1 . 2]" 2
63 1 4 C H1' 1 5 A H8 . . 5.000 4.820 4.814 4.832 . 0 0 "[ . 1 . 2]" 2
64 1 5 A H2 1 6 U H1' . . 5.000 3.488 3.444 3.540 . 0 0 "[ . 1 . 2]" 2
65 1 5 A H8 1 6 U H6 . . 5.000 4.731 4.716 4.752 . 0 0 "[ . 1 . 2]" 2
66 1 5 A H8 1 6 U H5 . . 5.000 4.043 4.009 4.090 . 0 0 "[ . 1 . 2]" 2
67 1 5 A H2' 1 6 U H6 . . 2.700 2.406 2.375 2.412 . 0 0 "[ . 1 . 2]" 2
68 1 5 A H3' 1 6 U H6 . . 3.300 3.228 3.218 3.255 . 0 0 "[ . 1 . 2]" 2
69 1 5 A H1' 1 6 U H6 . . 5.000 5.019 5.009 5.024 0.024 2 0 "[ . 1 . 2]" 2
70 1 6 U H6 1 7 C H5 . . 5.000 4.385 4.357 4.412 . 0 0 "[ . 1 . 2]" 2
71 1 6 U H6 1 7 C H6 . . 5.000 5.028 5.021 5.033 0.033 4 0 "[ . 1 . 2]" 2
72 1 6 U H2' 1 7 C H6 . . 2.700 2.180 2.176 2.185 . 0 0 "[ . 1 . 2]" 2
73 1 6 U H3' 1 7 C H6 . . 3.300 3.620 3.612 3.628 0.328 7 0 "[ . 1 . 2]" 2
74 1 6 U H1' 1 7 C H6 . . 5.000 4.829 4.821 4.839 . 0 0 "[ . 1 . 2]" 2
75 1 7 C H6 1 8 A H8 . . 5.000 4.606 4.578 4.627 . 0 0 "[ . 1 . 2]" 2
76 1 7 C H2' 1 8 A H8 . . 2.700 2.127 2.121 2.138 . 0 0 "[ . 1 . 2]" 2
77 1 7 C H3' 1 8 A H8 . . 3.300 3.316 3.304 3.324 0.024 20 0 "[ . 1 . 2]" 2
78 1 7 C H1' 1 8 A H8 . . 5.000 4.756 4.744 4.772 . 0 0 "[ . 1 . 2]" 2
79 1 8 A H2 1 9 G H1' . . 5.000 4.053 3.767 4.274 . 0 0 "[ . 1 . 2]" 2
80 1 8 A H8 1 9 G H8 . . 5.000 4.696 4.648 4.792 . 0 0 "[ . 1 . 2]" 2
81 1 8 A H2' 1 9 G H8 . . 2.700 2.069 2.039 2.125 . 0 0 "[ . 1 . 2]" 2
82 1 8 A H3' 1 9 G H8 . . 3.300 3.313 3.271 3.336 0.036 18 0 "[ . 1 . 2]" 2
83 1 8 A H1' 1 9 G H8 . . 5.000 4.600 4.559 4.640 . 0 0 "[ . 1 . 2]" 2
84 1 9 G H8 1 10 A H8 . . 5.000 4.618 4.352 4.909 . 0 0 "[ . 1 . 2]" 2
85 1 9 G H2' 1 10 A H8 . . 2.700 2.357 2.095 2.579 . 0 0 "[ . 1 . 2]" 2
86 1 9 G H3' 1 10 A H8 . . 3.300 3.170 2.767 3.365 0.065 9 0 "[ . 1 . 2]" 2
87 1 9 G H1' 1 10 A H8 . . 5.000 4.810 4.631 5.038 0.038 19 0 "[ . 1 . 2]" 2
88 1 10 A H2 1 11 U H1' . . 5.000 4.021 3.078 6.013 1.013 14 2 "[ . 1 +. -2]" 2
89 1 10 A H8 1 11 U H5 . . 6.000 3.450 3.105 5.645 . 0 0 "[ . 1 . 2]" 2
90 1 15 C H6 1 16 U H6 . . 5.000 4.969 4.637 5.049 0.049 2 0 "[ . 1 . 2]" 2
91 1 15 C H6 1 16 U H5 . . 5.000 4.554 4.245 4.677 . 0 0 "[ . 1 . 2]" 2
92 1 15 C H2' 1 16 U H6 . . 2.700 2.275 2.188 2.319 . 0 0 "[ . 1 . 2]" 2
93 1 15 C H3' 1 16 U H6 . . 3.300 3.339 3.311 3.386 0.086 8 0 "[ . 1 . 2]" 2
94 1 15 C H1' 1 16 U H6 . . 5.000 4.828 4.732 4.861 . 0 0 "[ . 1 . 2]" 2
95 1 16 U H6 1 17 G H8 . . 5.000 4.779 4.686 4.859 . 0 0 "[ . 1 . 2]" 2
96 1 16 U H2' 1 17 G H8 . . 2.700 2.089 2.058 2.105 . 0 0 "[ . 1 . 2]" 2
97 1 16 U H3' 1 17 G H8 . . 3.300 3.307 3.295 3.325 0.025 2 0 "[ . 1 . 2]" 2
98 1 16 U H1' 1 17 G H8 . . 5.000 4.685 4.656 4.704 . 0 0 "[ . 1 . 2]" 2
99 1 17 G H8 1 18 G H8 . . 5.000 4.983 4.966 5.012 0.012 1 0 "[ . 1 . 2]" 2
100 1 17 G H2' 1 18 G H8 . . 2.700 2.279 2.235 2.305 . 0 0 "[ . 1 . 2]" 2
101 1 17 G H3' 1 18 G H8 . . 3.300 3.600 3.589 3.613 0.313 19 0 "[ . 1 . 2]" 2
102 1 17 G H1' 1 18 G H8 . . 5.000 4.719 4.680 4.740 . 0 0 "[ . 1 . 2]" 2
103 1 18 G H8 1 19 U H6 . . 5.000 4.874 4.861 4.885 . 0 0 "[ . 1 . 2]" 2
104 1 18 G H8 1 19 U H5 . . 5.000 4.230 4.196 4.263 . 0 0 "[ . 1 . 2]" 2
105 1 18 G H2' 1 19 U H6 . . 2.700 2.423 2.370 2.434 . 0 0 "[ . 1 . 2]" 2
106 1 18 G H3' 1 19 U H6 . . 3.300 3.310 3.305 3.318 0.018 4 0 "[ . 1 . 2]" 2
107 1 18 G H1' 1 19 U H6 . . 5.000 5.006 4.973 5.010 0.010 5 0 "[ . 1 . 2]" 2
108 1 19 U H6 1 20 G H8 . . 5.000 4.494 4.487 4.501 . 0 0 "[ . 1 . 2]" 2
109 1 19 U H2' 1 20 G H8 . . 2.700 2.141 2.111 2.154 . 0 0 "[ . 1 . 2]" 2
110 1 19 U H3' 1 20 G H8 . . 3.300 3.259 3.242 3.271 . 0 0 "[ . 1 . 2]" 2
111 1 19 U H1' 1 20 G H8 . . 5.000 4.649 4.616 4.661 . 0 0 "[ . 1 . 2]" 2
112 1 20 G H8 1 21 U H6 . . 5.000 5.000 4.989 5.003 0.003 3 0 "[ . 1 . 2]" 2
113 1 20 G H8 1 21 U H5 . . 5.000 4.405 4.392 4.436 . 0 0 "[ . 1 . 2]" 2
114 1 20 G H2' 1 21 U H6 . . 2.700 2.247 2.200 2.263 . 0 0 "[ . 1 . 2]" 2
115 1 20 G H3' 1 21 U H6 . . 3.300 3.343 3.340 3.351 0.051 17 0 "[ . 1 . 2]" 2
116 1 20 G H1' 1 21 U H6 . . 5.000 4.851 4.809 4.864 . 0 0 "[ . 1 . 2]" 2
117 1 21 U H6 1 22 C H6 . . 5.000 4.875 4.866 4.894 . 0 0 "[ . 1 . 2]" 2
118 1 21 U H2' 1 22 C H6 . . 2.700 2.285 2.225 2.318 . 0 0 "[ . 1 . 2]" 2
119 1 22 C H6 1 23 C H5 . . 5.000 4.412 4.383 4.470 . 0 0 "[ . 1 . 2]" 2
120 1 22 C H2' 1 23 C H6 . . 2.700 2.264 2.228 2.274 . 0 0 "[ . 1 . 2]" 2
121 1 10 A H2 1 15 C H1' . . 5.000 3.809 2.773 5.023 0.023 19 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 3
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 830.756
_Distance_constraint_stats_list.Viol_max 1.429
_Distance_constraint_stats_list.Viol_rms 0.5119
_Distance_constraint_stats_list.Viol_average_all_restraints 0.6923
_Distance_constraint_stats_list.Viol_average_violations_only 1.0384
_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 2 G 22.287 1.429 1 20 [+-******************]
1 3 A 19.250 1.168 1 20 [+************-******]
1 16 U 19.250 1.168 1 20 [+************-******]
1 17 G 22.287 1.429 1 20 [+-******************]
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 2 G P 1 17 G P . . 10.000 11.114 10.944 11.429 1.429 1 20 [+-******************] 3
2 1 2 G P 1 16 U P . . 10.000 9.491 9.278 9.770 . 0 0 "[ . 1 . 2]" 3
3 1 3 A P 1 16 U P . . 10.000 10.963 10.776 11.168 1.168 1 20 [+************-******] 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 46
_Distance_constraint_stats_list.Viol_count 626
_Distance_constraint_stats_list.Viol_total 768.501
_Distance_constraint_stats_list.Viol_max 0.127
_Distance_constraint_stats_list.Viol_rms 0.0462
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0418
_Distance_constraint_stats_list.Viol_average_violations_only 0.0614
_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 4.888 0.127 14 0 "[ . 1 . 2]"
1 2 G 4.922 0.120 18 0 "[ . 1 . 2]"
1 3 A 4.594 0.113 20 0 "[ . 1 . 2]"
1 4 C 4.490 0.111 11 0 "[ . 1 . 2]"
1 5 A 4.705 0.119 17 0 "[ . 1 . 2]"
1 6 U 2.257 0.095 4 0 "[ . 1 . 2]"
1 7 C 3.792 0.097 15 0 "[ . 1 . 2]"
1 8 A 4.594 0.114 8 0 "[ . 1 . 2]"
1 9 G 4.182 0.116 18 0 "[ . 1 . 2]"
1 15 C 4.182 0.116 18 0 "[ . 1 . 2]"
1 16 U 4.594 0.114 8 0 "[ . 1 . 2]"
1 17 G 3.792 0.097 15 0 "[ . 1 . 2]"
1 18 G 2.257 0.095 4 0 "[ . 1 . 2]"
1 19 U 4.705 0.119 17 0 "[ . 1 . 2]"
1 20 G 4.490 0.111 11 0 "[ . 1 . 2]"
1 21 U 4.594 0.113 20 0 "[ . 1 . 2]"
1 22 C 4.922 0.120 18 0 "[ . 1 . 2]"
1 23 C 4.888 0.127 14 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 H1 1 23 C N3 . . 1.800 1.926 1.925 1.927 0.127 14 0 "[ . 1 . 2]" 4
2 1 1 G N1 1 23 C N3 . . 2.900 2.926 2.925 2.927 0.027 2 0 "[ . 1 . 2]" 4
3 1 1 G H21 1 23 C O2 . . 1.800 1.830 1.824 1.833 0.033 18 0 "[ . 1 . 2]" 4
4 1 1 G N2 1 23 C O2 . . 2.900 2.842 2.837 2.846 . 0 0 "[ . 1 . 2]" 4
5 1 1 G O6 1 23 C H41 . . 1.800 1.862 1.859 1.866 0.066 9 0 "[ . 1 . 2]" 4
6 1 1 G O6 1 23 C N4 . . 2.900 2.873 2.871 2.876 . 0 0 "[ . 1 . 2]" 4
7 1 2 G H1 1 22 C N3 . . 1.800 1.918 1.917 1.920 0.120 18 0 "[ . 1 . 2]" 4
8 1 2 G N1 1 22 C N3 . . 2.900 2.923 2.922 2.924 0.024 12 0 "[ . 1 . 2]" 4
9 1 2 G H21 1 22 C O2 . . 1.800 1.815 1.809 1.818 0.018 9 0 "[ . 1 . 2]" 4
10 1 2 G N2 1 22 C O2 . . 2.900 2.828 2.824 2.832 . 0 0 "[ . 1 . 2]" 4
11 1 2 G O6 1 22 C H41 . . 1.800 1.890 1.889 1.891 0.091 5 0 "[ . 1 . 2]" 4
12 1 2 G O6 1 22 C N4 . . 2.900 2.900 2.898 2.903 0.003 1 0 "[ . 1 . 2]" 4
13 1 3 A N1 1 21 U H3 . . 1.800 1.904 1.902 1.905 0.105 18 0 "[ . 1 . 2]" 4
14 1 3 A N1 1 21 U N3 . . 2.900 2.913 2.911 2.915 0.015 14 0 "[ . 1 . 2]" 4
15 1 3 A H61 1 21 U O4 . . 1.800 1.910 1.908 1.913 0.113 20 0 "[ . 1 . 2]" 4
16 1 3 A N6 1 21 U O4 . . 2.900 2.903 2.900 2.907 0.007 20 0 "[ . 1 . 2]" 4
17 1 4 C N3 1 20 G H1 . . 1.800 1.909 1.908 1.911 0.111 11 0 "[ . 1 . 2]" 4
18 1 4 C N3 1 20 G N1 . . 2.900 2.899 2.896 2.900 0.000 14 0 "[ . 1 . 2]" 4
19 1 4 C O2 1 20 G H21 . . 1.800 1.822 1.820 1.827 0.027 5 0 "[ . 1 . 2]" 4
20 1 4 C O2 1 20 G N2 . . 2.900 2.831 2.829 2.836 . 0 0 "[ . 1 . 2]" 4
21 1 4 C H41 1 20 G O6 . . 1.800 1.893 1.891 1.895 0.095 12 0 "[ . 1 . 2]" 4
22 1 4 C N4 1 20 G O6 . . 2.900 2.885 2.883 2.887 . 0 0 "[ . 1 . 2]" 4
23 1 5 A N1 1 19 U H3 . . 1.800 1.910 1.906 1.914 0.114 4 0 "[ . 1 . 2]" 4
24 1 5 A N1 1 19 U N3 . . 2.900 2.907 2.905 2.911 0.011 4 0 "[ . 1 . 2]" 4
25 1 5 A H61 1 19 U O4 . . 1.800 1.918 1.916 1.919 0.119 17 0 "[ . 1 . 2]" 4
26 1 5 A N6 1 19 U O4 . . 2.900 2.897 2.893 2.904 0.004 17 0 "[ . 1 . 2]" 4
27 1 6 U H3 1 18 G O6 . . 1.800 1.892 1.888 1.895 0.095 4 0 "[ . 1 . 2]" 4
28 1 6 U N3 1 18 G O6 . . 2.900 2.887 2.883 2.891 . 0 0 "[ . 1 . 2]" 4
29 1 6 U O2 1 18 G H1 . . 1.800 1.820 1.816 1.826 0.026 3 0 "[ . 1 . 2]" 4
30 1 6 U O2 1 18 G N1 . . 2.900 2.822 2.818 2.826 . 0 0 "[ . 1 . 2]" 4
31 1 7 C N3 1 17 G H1 . . 1.800 1.894 1.892 1.897 0.097 15 0 "[ . 1 . 2]" 4
32 1 7 C N3 1 17 G N1 . . 2.900 2.892 2.889 2.896 . 0 0 "[ . 1 . 2]" 4
33 1 7 C O2 1 17 G H21 . . 1.800 1.823 1.815 1.830 0.030 9 0 "[ . 1 . 2]" 4
34 1 7 C O2 1 17 G N2 . . 2.900 2.828 2.824 2.834 . 0 0 "[ . 1 . 2]" 4
35 1 7 C H41 1 17 G O6 . . 1.800 1.872 1.866 1.877 0.077 20 0 "[ . 1 . 2]" 4
36 1 7 C N4 1 17 G O6 . . 2.900 2.879 2.876 2.881 . 0 0 "[ . 1 . 2]" 4
37 1 8 A N1 1 16 U H3 . . 1.800 1.903 1.889 1.914 0.114 8 0 "[ . 1 . 2]" 4
38 1 8 A N1 1 16 U N3 . . 2.900 2.911 2.896 2.923 0.023 8 0 "[ . 1 . 2]" 4
39 1 8 A H61 1 16 U O4 . . 1.800 1.905 1.899 1.914 0.114 2 0 "[ . 1 . 2]" 4
40 1 8 A N6 1 16 U O4 . . 2.900 2.910 2.893 2.924 0.024 2 0 "[ . 1 . 2]" 4
41 1 9 G H1 1 15 C N3 . . 1.800 1.905 1.879 1.916 0.116 18 0 "[ . 1 . 2]" 4
42 1 9 G N1 1 15 C N3 . . 2.900 2.906 2.881 2.918 0.018 1 0 "[ . 1 . 2]" 4
43 1 9 G H21 1 15 C O2 . . 1.800 1.815 1.793 1.857 0.057 9 0 "[ . 1 . 2]" 4
44 1 9 G N2 1 15 C O2 . . 2.900 2.819 2.790 2.857 . 0 0 "[ . 1 . 2]" 4
45 1 9 G O6 1 15 C H41 . . 1.800 1.880 1.858 1.900 0.100 7 0 "[ . 1 . 2]" 4
46 1 9 G O6 1 15 C N4 . . 2.900 2.875 2.863 2.895 . 0 0 "[ . 1 . 2]" 4
stop_
save_
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