NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
517620 |
2lac   |
17520 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lac
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 272
_Distance_constraint_stats_list.Viol_count 533
_Distance_constraint_stats_list.Viol_total 1593.964
_Distance_constraint_stats_list.Viol_max 1.751
_Distance_constraint_stats_list.Viol_rms 0.2394
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0723
_Distance_constraint_stats_list.Viol_average_violations_only 0.3323
_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 6.297 0.626 2 2 "[-+ . ]"
1 2 G 33.319 1.372 3 9 [-*+******]
1 3 G 48.308 1.372 3 9 [**+******]
1 4 G 19.791 0.967 2 9 [*+-******]
1 5 A 1.434 0.076 4 0 "[ . ]"
1 6 C 12.064 1.461 2 9 [*+****-**]
1 7 U 14.653 1.441 8 9 [*****-*+*]
1 8 G 5.806 0.937 9 6 "[*- *.** +]"
1 9 U 1.304 0.131 6 0 "[ . ]"
1 10 A 6.695 0.515 4 2 "[ - +. ]"
1 11 A 18.907 1.631 7 9 [*-****+**]
1 12 A 17.812 1.712 1 9 [+-*******]
1 13 U 17.792 1.712 1 9 [+-*******]
1 14 C 18.891 1.751 4 9 [***+**-**]
1 15 C 20.842 1.751 4 9 [***+***-*]
1 16 C 8.350 0.371 6 0 "[ . ]"
1 17 C 18.344 0.689 5 9 [***-+****]
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 17 C H42 5.000 . 5.000 3.473 3.465 3.483 . 0 0 "[ . ]" 1
2 1 1 G H1 1 17 C H41 5.000 . 5.000 1.833 1.825 1.842 . 0 0 "[ . ]" 1
3 1 1 G H1 1 17 C H6 6.000 . 6.000 5.855 5.850 5.862 . 0 0 "[ . ]" 1
4 1 1 G H1 1 17 C H5 6.000 . 6.000 4.825 4.818 4.834 . 0 0 "[ . ]" 1
5 1 2 G H1 1 3 G H1 6.000 . 6.000 3.034 2.970 3.058 . 0 0 "[ . ]" 1
6 1 2 G H1 1 17 C H42 5.000 . 5.000 4.919 4.887 4.965 . 0 0 "[ . ]" 1
7 1 2 G H1 1 16 C H42 4.000 . 4.000 3.426 3.421 3.436 . 0 0 "[ . ]" 1
8 1 2 G H1 1 16 C H41 4.000 . 4.000 1.808 1.799 1.822 0.001 8 0 "[ . ]" 1
9 1 2 G H1 1 16 C H6 6.000 . 6.000 5.774 5.767 5.786 . 0 0 "[ . ]" 1
10 1 2 G H1 1 16 C H5 6.000 . 6.000 4.752 4.747 4.758 . 0 0 "[ . ]" 1
11 1 2 G H1 1 17 C H6 6.000 . 6.000 6.676 6.656 6.689 0.689 5 9 [**-*+****] 1
12 1 2 G H1 1 17 C H5 6.000 . 6.000 5.800 5.788 5.810 . 0 0 "[ . ]" 1
13 1 2 G H1 1 3 G H8 6.000 . 6.000 6.732 6.718 6.747 0.747 2 9 [*+-******] 1
14 1 2 G H1 1 16 C H1' 7.000 . 7.000 5.670 5.657 5.687 . 0 0 "[ . ]" 1
15 1 1 G H1' 1 2 G H1 6.000 . 6.000 6.389 6.348 6.412 0.412 6 0 "[ . ]" 1
16 1 2 G H1 1 3 G H1' 6.000 . 6.000 6.134 6.099 6.164 0.164 6 0 "[ . ]" 1
17 1 3 G H1 1 4 G H1 6.000 . 6.000 3.433 3.376 3.454 . 0 0 "[ . ]" 1
18 1 3 G H1 1 16 C H41 6.000 . 6.000 2.817 2.799 2.851 . 0 0 "[ . ]" 1
19 1 3 G H1 1 15 C H42 5.000 . 5.000 3.416 3.403 3.424 . 0 0 "[ . ]" 1
20 1 3 G H1 1 15 C H41 5.000 . 5.000 1.809 1.798 1.818 0.002 3 0 "[ . ]" 1
21 1 3 G H1 1 15 C H6 6.000 . 6.000 5.794 5.788 5.801 . 0 0 "[ . ]" 1
22 1 3 G H1 1 15 C H5 6.000 . 6.000 4.756 4.746 4.761 . 0 0 "[ . ]" 1
23 1 3 G H1 1 16 C H6 6.000 . 6.000 6.112 6.090 6.128 0.128 6 0 "[ . ]" 1
24 1 3 G H1 1 16 C H5 6.000 . 6.000 4.875 4.857 4.931 . 0 0 "[ . ]" 1
25 1 3 G H1 1 4 G H8 7.000 . 7.000 7.213 7.207 7.222 0.222 6 0 "[ . ]" 1
26 1 3 G H1 1 15 C H1' 7.000 . 7.000 5.821 5.816 5.832 . 0 0 "[ . ]" 1
27 1 2 G H1' 1 3 G H1 6.000 . 6.000 7.351 7.334 7.372 1.372 3 9 [**+***-**] 1
28 1 3 G H1 1 4 G H1' 6.000 . 6.000 6.337 6.331 6.344 0.344 6 0 "[ . ]" 1
29 1 4 G H1 1 13 U H3 7.000 . 7.000 4.239 4.176 4.351 . 0 0 "[ . ]" 1
30 1 4 G H1 1 15 C H41 6.000 . 6.000 3.673 3.658 3.703 . 0 0 "[ . ]" 1
31 1 4 G H1 1 14 C H42 5.000 . 5.000 3.397 3.394 3.400 . 0 0 "[ . ]" 1
32 1 4 G H1 1 14 C H41 5.000 . 5.000 1.780 1.775 1.786 0.025 3 0 "[ . ]" 1
33 1 4 G H1 1 14 C H5 6.000 . 6.000 4.770 4.763 4.773 . 0 0 "[ . ]" 1
34 1 4 G H1 1 14 C H6 6.000 . 6.000 5.834 5.822 5.843 . 0 0 "[ . ]" 1
35 1 4 G H1 1 15 C H5 6.000 . 6.000 5.552 5.538 5.569 . 0 0 "[ . ]" 1
36 1 4 G H1 1 15 C H6 6.000 . 6.000 6.247 6.240 6.257 0.257 6 0 "[ . ]" 1
37 1 4 G H1 1 5 A H2 6.000 . 6.000 3.876 3.774 3.937 . 0 0 "[ . ]" 1
38 1 4 G H1 1 5 A H8 7.000 . 7.000 6.911 6.852 6.997 . 0 0 "[ . ]" 1
39 1 4 G H1 1 14 C H1' 7.000 . 7.000 5.906 5.884 5.919 . 0 0 "[ . ]" 1
40 1 3 G H1' 1 4 G H1 6.000 . 6.000 6.954 6.926 6.967 0.967 2 9 [*+-******] 1
41 1 4 G H1 1 5 A H1' 6.000 . 6.000 5.720 5.618 5.825 . 0 0 "[ . ]" 1
42 1 5 A H2 1 13 U H3 3.000 . 3.000 2.648 2.555 2.730 . 0 0 "[ . ]" 1
43 1 13 U H3 1 14 C H41 7.000 . 7.000 3.423 3.309 3.599 . 0 0 "[ . ]" 1
44 1 13 U H3 1 14 C H6 7.000 . 7.000 5.693 5.640 5.757 . 0 0 "[ . ]" 1
45 1 5 A H62 1 13 U H3 5.000 . 5.000 4.170 4.071 4.271 . 0 0 "[ . ]" 1
46 1 13 U H3 1 14 C H42 7.000 . 7.000 3.644 3.524 3.832 . 0 0 "[ . ]" 1
47 1 1 G H8 1 2 G H8 5.000 . 5.000 5.109 5.099 5.118 0.118 9 0 "[ . ]" 1
48 1 2 G H8 1 3 G H8 5.000 . 5.000 3.813 3.758 3.999 . 0 0 "[ . ]" 1
49 1 3 G H8 1 4 G H8 5.000 . 5.000 5.326 5.310 5.338 0.338 7 0 "[ . ]" 1
50 1 4 G H8 1 5 A H8 6.000 . 6.000 4.277 4.217 4.371 . 0 0 "[ . ]" 1
51 1 5 A H8 1 6 C H6 5.000 . 5.000 4.839 4.703 5.007 0.007 4 0 "[ . ]" 1
52 1 6 C H6 1 7 U H6 5.000 . 5.000 4.261 4.166 4.290 . 0 0 "[ . ]" 1
53 1 7 U H6 1 8 G H8 5.000 . 5.000 4.629 4.202 4.897 . 0 0 "[ . ]" 1
54 1 9 U H6 1 10 A H8 6.000 . 6.000 6.024 6.009 6.044 0.044 3 0 "[ . ]" 1
55 1 10 A H8 1 11 A H8 5.000 . 5.000 4.366 4.141 4.505 . 0 0 "[ . ]" 1
56 1 11 A H8 1 12 A H8 5.000 . 5.000 4.949 4.878 5.000 . 0 0 "[ . ]" 1
57 1 12 A H8 1 13 U H6 5.000 . 5.000 5.021 5.004 5.040 0.040 3 0 "[ . ]" 1
58 1 13 U H6 1 14 C H6 5.000 . 5.000 5.066 5.042 5.096 0.096 6 0 "[ . ]" 1
59 1 14 C H6 1 15 C H6 5.000 . 5.000 5.008 4.991 5.023 0.023 8 0 "[ . ]" 1
60 1 16 C H6 1 17 C H6 5.000 . 5.000 3.523 3.479 3.549 . 0 0 "[ . ]" 1
61 1 12 A H2 1 13 U H1' 4.000 . 4.000 3.840 3.787 3.877 . 0 0 "[ . ]" 1
62 1 5 A H2 1 14 C H1' 5.000 . 5.000 5.000 4.978 5.025 0.025 6 0 "[ . ]" 1
63 1 5 A H2 1 6 C H1' 5.000 . 5.000 4.189 3.915 4.374 . 0 0 "[ . ]" 1
64 1 5 A H1' 1 5 A H2 7.000 . 7.000 4.711 4.692 4.727 . 0 0 "[ . ]" 1
65 1 10 A H2 1 11 A H1' 5.000 . 5.000 4.185 4.065 4.392 . 0 0 "[ . ]" 1
66 1 10 A H1' 1 11 A H2 7.000 . 7.000 7.141 7.120 7.164 0.164 4 0 "[ . ]" 1
67 1 6 C H5 1 6 C H6 3.000 . 3.000 2.452 2.452 2.453 . 0 0 "[ . ]" 1
68 1 6 C H6 1 7 U H5 6.000 . 6.000 3.519 3.296 3.639 . 0 0 "[ . ]" 1
69 1 7 U H5 1 8 G H8 7.000 2.800 7.000 5.584 5.208 5.869 . 0 0 "[ . ]" 1
70 1 7 U H5 1 7 U H6 3.000 . 3.000 2.428 2.427 2.428 . 0 0 "[ . ]" 1
71 1 9 U H5 1 9 U H6 3.000 . 3.000 2.427 2.426 2.428 . 0 0 "[ . ]" 1
72 1 12 A H8 1 13 U H5 6.000 . 6.000 4.158 4.101 4.206 . 0 0 "[ . ]" 1
73 1 13 U H5 1 13 U H6 3.000 . 3.000 2.428 2.427 2.428 . 0 0 "[ . ]" 1
74 1 13 U H6 1 14 C H5 6.000 . 6.000 3.479 3.410 3.562 . 0 0 "[ . ]" 1
75 1 14 C H5 1 14 C H6 3.000 . 3.000 2.452 2.451 2.452 . 0 0 "[ . ]" 1
76 1 14 C H6 1 15 C H5 6.000 . 6.000 4.071 4.029 4.092 . 0 0 "[ . ]" 1
77 1 16 C H5 1 16 C H6 3.000 . 3.000 2.452 2.451 2.452 . 0 0 "[ . ]" 1
78 1 15 C H6 1 16 C H5 6.000 . 6.000 3.506 3.497 3.536 . 0 0 "[ . ]" 1
79 1 16 C H6 1 17 C H5 6.000 . 6.000 2.719 2.693 2.745 . 0 0 "[ . ]" 1
80 1 17 C H5 1 17 C H6 3.000 . 3.000 2.452 2.451 2.452 . 0 0 "[ . ]" 1
81 1 1 G H1' 1 1 G H8 5.000 . 5.000 3.946 3.944 3.948 . 0 0 "[ . ]" 1
82 1 1 G H1' 1 2 G H8 5.000 . 5.000 4.283 4.107 4.337 . 0 0 "[ . ]" 1
83 1 2 G H1' 1 2 G H8 5.000 . 5.000 3.926 3.920 3.931 . 0 0 "[ . ]" 1
84 1 2 G H1' 1 3 G H8 5.000 . 5.000 4.521 4.500 4.572 . 0 0 "[ . ]" 1
85 1 3 G H1' 1 3 G H8 5.000 . 5.000 3.943 3.941 3.945 . 0 0 "[ . ]" 1
86 1 3 G H1' 1 4 G H8 5.000 . 5.000 3.951 3.944 3.957 . 0 0 "[ . ]" 1
87 1 4 G H1' 1 4 G H8 5.000 . 5.000 3.788 3.778 3.795 . 0 0 "[ . ]" 1
88 1 4 G H1' 1 5 A H8 5.000 . 5.000 4.905 4.870 4.958 . 0 0 "[ . ]" 1
89 1 5 A H1' 1 5 A H8 5.000 . 5.000 3.758 3.747 3.769 . 0 0 "[ . ]" 1
90 1 5 A H1' 1 6 C H6 5.000 . 5.000 5.046 5.029 5.070 0.070 4 0 "[ . ]" 1
91 1 6 C H1' 1 6 C H6 5.000 . 5.000 3.597 3.590 3.606 . 0 0 "[ . ]" 1
92 1 6 C H1' 1 7 U H6 6.000 . 6.000 5.029 4.932 5.114 . 0 0 "[ . ]" 1
93 1 7 U H1' 1 7 U H6 4.000 . 4.000 3.615 3.593 3.635 . 0 0 "[ . ]" 1
94 1 7 U H1' 1 8 G H8 6.000 . 6.000 6.016 6.011 6.027 0.027 3 0 "[ . ]" 1
95 1 8 G H1' 1 8 G H8 4.000 . 4.000 3.699 3.520 3.801 . 0 0 "[ . ]" 1
96 1 8 G H1' 1 9 U H6 5.000 . 5.000 4.342 4.057 4.949 . 0 0 "[ . ]" 1
97 1 9 U H1' 1 9 U H6 4.000 . 4.000 3.712 3.707 3.717 . 0 0 "[ . ]" 1
98 1 9 U H1' 1 10 A H8 5.000 . 5.000 4.520 4.353 4.617 . 0 0 "[ . ]" 1
99 1 10 A H1' 1 10 A H8 4.000 . 4.000 3.837 3.824 3.864 . 0 0 "[ . ]" 1
100 1 10 A H1' 1 11 A H8 5.000 . 5.000 5.167 5.152 5.196 0.196 9 0 "[ . ]" 1
101 1 11 A H1' 1 11 A H8 5.000 . 5.000 3.810 3.795 3.829 . 0 0 "[ . ]" 1
102 1 11 A H1' 1 12 A H8 5.000 . 5.000 5.028 5.017 5.036 0.036 9 0 "[ . ]" 1
103 1 12 A H1' 1 12 A H8 5.000 . 5.000 3.733 3.722 3.740 . 0 0 "[ . ]" 1
104 1 12 A H1' 1 13 U H6 6.000 . 6.000 5.042 5.022 5.064 . 0 0 "[ . ]" 1
105 1 13 U H1' 1 13 U H6 5.000 . 5.000 3.547 3.541 3.559 . 0 0 "[ . ]" 1
106 1 13 U H1' 1 14 C H6 5.000 . 5.000 5.085 5.067 5.102 0.102 5 0 "[ . ]" 1
107 1 14 C H1' 1 14 C H6 4.000 . 4.000 3.498 3.492 3.504 . 0 0 "[ . ]" 1
108 1 14 C H1' 1 15 C H6 5.000 . 5.000 4.938 4.920 4.953 . 0 0 "[ . ]" 1
109 1 15 C H1' 1 15 C H6 5.000 . 5.000 3.524 3.522 3.527 . 0 0 "[ . ]" 1
110 1 15 C H1' 1 16 C H6 5.000 . 5.000 5.018 5.011 5.028 0.028 6 0 "[ . ]" 1
111 1 16 C H1' 1 16 C H6 5.000 . 5.000 3.671 3.668 3.674 . 0 0 "[ . ]" 1
112 1 16 C H1' 1 17 C H6 5.000 . 5.000 5.037 5.024 5.058 0.058 3 0 "[ . ]" 1
113 1 17 C H1' 1 17 C H6 5.000 . 5.000 3.551 3.547 3.553 . 0 0 "[ . ]" 1
114 1 1 G H8 1 1 G HO2' 5.000 . 5.000 4.951 4.900 5.009 0.009 2 0 "[ . ]" 1
115 1 1 G HO2' 1 2 G H8 3.000 . 3.000 3.075 2.542 3.626 0.626 2 2 "[-+ . ]" 1
116 1 2 G H8 1 2 G HO2' 5.000 . 5.000 5.102 5.018 5.186 0.186 4 0 "[ . ]" 1
117 1 2 G HO2' 1 3 G H8 5.000 . 5.000 4.792 4.486 5.044 0.044 9 0 "[ . ]" 1
118 1 3 G H8 1 3 G HO2' 4.000 . 4.000 5.163 5.025 5.290 1.290 5 9 [****+-***] 1
119 1 3 G HO2' 1 4 G H8 5.000 . 5.000 2.782 2.127 3.066 . 0 0 "[ . ]" 1
120 1 4 G H8 1 4 G HO2' 6.000 . 6.000 5.332 4.981 5.573 . 0 0 "[ . ]" 1
121 1 4 G HO2' 1 5 A H8 5.000 . 5.000 4.431 3.965 4.939 . 0 0 "[ . ]" 1
122 1 5 A H8 1 5 A HO2' 6.000 . 6.000 5.634 5.219 5.751 . 0 0 "[ . ]" 1
123 1 5 A HO2' 1 6 C H6 6.000 . 6.000 3.983 3.647 4.663 . 0 0 "[ . ]" 1
124 1 6 C H6 1 6 C HO2' 4.000 . 4.000 5.219 4.842 5.461 1.461 2 9 [*+****-**] 1
125 1 6 C HO2' 1 7 U H6 5.000 . 5.000 4.538 4.054 5.143 0.143 7 0 "[ . ]" 1
126 1 7 U H6 1 7 U HO2' 4.000 . 4.000 5.372 5.315 5.441 1.441 8 9 [*****-*+*] 1
127 1 7 U HO2' 1 8 G H8 6.000 . 6.000 5.024 4.877 5.325 . 0 0 "[ . ]" 1
128 1 8 G H8 1 8 G HO2' 5.000 . 5.000 5.627 5.377 5.937 0.937 9 6 "[*- *.** +]" 1
129 1 8 G HO2' 1 9 U H6 6.000 . 6.000 3.371 2.382 3.713 . 0 0 "[ . ]" 1
130 1 9 U HO2' 1 10 A H8 5.000 . 5.000 3.159 2.632 3.368 . 0 0 "[ . ]" 1
131 1 10 A H8 1 10 A HO2' 5.000 . 5.000 5.329 5.112 5.515 0.515 4 2 "[ - +. ]" 1
132 1 10 A HO2' 1 11 A H8 5.000 . 5.000 4.543 4.149 5.024 0.024 7 0 "[ . ]" 1
133 1 11 A H8 1 11 A HO2' 4.000 . 4.000 5.323 5.082 5.631 1.631 7 9 [***-**+**] 1
134 1 11 A HO2' 1 12 A H8 4.000 . 4.000 4.121 3.243 4.628 0.628 1 3 "[+- *. ]" 1
135 1 12 A H8 1 12 A HO2' 5.000 . 5.000 5.500 5.140 5.769 0.769 7 4 "[ * *.-+ ]" 1
136 1 12 A HO2' 1 13 U H6 3.000 . 3.000 4.123 3.574 4.712 1.712 1 9 [+-*******] 1
137 1 13 U H6 1 13 U HO2' 5.000 . 5.000 5.208 4.859 5.553 0.553 9 3 "[ - . *+]" 1
138 1 13 U HO2' 1 14 C H6 4.000 . 4.000 4.278 3.568 4.794 0.794 3 5 "[* +*.*- ]" 1
139 1 14 C H6 1 14 C HO2' 5.000 . 5.000 5.451 4.839 5.624 0.624 8 7 "[** **-+*]" 1
140 1 14 C HO2' 1 15 C H6 3.000 . 3.000 3.911 3.624 4.751 1.751 4 9 [***+***-*] 1
141 1 15 C H6 1 15 C HO2' 4.000 . 4.000 5.110 4.941 5.432 1.432 8 9 [***-***+*] 1
142 1 16 C H6 1 16 C HO2' 5.000 . 5.000 5.019 4.769 5.221 0.221 6 0 "[ . ]" 1
143 1 16 C HO2' 1 17 C H6 5.000 . 5.000 4.645 4.220 5.149 0.149 8 0 "[ . ]" 1
144 1 17 C H6 1 17 C HO2' 5.000 . 5.000 5.495 5.263 5.623 0.623 1 5 "[+* -* * ]" 1
145 1 2 G H3' 1 2 G H8 4.000 . 4.000 2.435 2.403 2.506 . 0 0 "[ . ]" 1
146 1 2 G H3' 1 3 G H8 4.000 . 4.000 3.289 3.268 3.327 . 0 0 "[ . ]" 1
147 1 3 G H3' 1 3 G H8 3.000 . 3.000 2.912 2.895 2.924 . 0 0 "[ . ]" 1
148 1 3 G H3' 1 4 G H8 4.000 . 4.000 4.026 4.020 4.036 0.036 3 0 "[ . ]" 1
149 1 4 G H3' 1 4 G H8 5.000 . 5.000 2.733 2.698 2.763 . 0 0 "[ . ]" 1
150 1 4 G H3' 1 5 A H8 4.000 . 4.000 2.345 2.341 2.350 . 0 0 "[ . ]" 1
151 1 5 A H3' 1 5 A H8 4.000 . 4.000 3.210 3.183 3.254 . 0 0 "[ . ]" 1
152 1 5 A H3' 1 6 C H6 4.000 . 4.000 2.334 2.325 2.344 . 0 0 "[ . ]" 1
153 1 6 C H3' 1 6 C H6 4.000 . 4.000 2.838 2.793 2.858 . 0 0 "[ . ]" 1
154 1 6 C H3' 1 7 U H6 4.000 . 4.000 2.341 2.333 2.347 . 0 0 "[ . ]" 1
155 1 7 U H3' 1 7 U H6 4.000 . 4.000 2.757 2.663 2.865 . 0 0 "[ . ]" 1
156 1 7 U H3' 1 8 G H8 5.000 . 5.000 2.527 2.346 2.598 . 0 0 "[ . ]" 1
157 1 8 G H3' 1 8 G H8 4.000 . 4.000 3.373 3.002 3.963 . 0 0 "[ . ]" 1
158 1 8 G H3' 1 9 U H6 6.000 . 6.000 5.241 5.152 5.395 . 0 0 "[ . ]" 1
159 1 9 U H3' 1 9 U H6 5.000 . 5.000 2.285 2.274 2.293 . 0 0 "[ . ]" 1
160 1 9 U H3' 1 10 A H8 5.000 . 5.000 4.243 4.212 4.305 . 0 0 "[ . ]" 1
161 1 10 A H3' 1 10 A H8 5.000 . 5.000 2.806 2.657 2.888 . 0 0 "[ . ]" 1
162 1 10 A H3' 1 11 A H8 5.000 . 5.000 2.332 2.324 2.340 . 0 0 "[ . ]" 1
163 1 11 A H3' 1 11 A H8 4.000 . 4.000 2.905 2.841 2.948 . 0 0 "[ . ]" 1
164 1 11 A H3' 1 12 A H8 4.000 . 4.000 2.432 2.391 2.465 . 0 0 "[ . ]" 1
165 1 12 A H3' 1 12 A H8 4.000 . 4.000 3.217 3.187 3.264 . 0 0 "[ . ]" 1
166 1 12 A H3' 1 13 U H6 4.000 . 4.000 2.362 2.351 2.375 . 0 0 "[ . ]" 1
167 1 13 U H3' 1 13 U H6 5.000 . 5.000 2.994 2.944 3.038 . 0 0 "[ . ]" 1
168 1 13 U H3' 1 14 C H6 6.000 . 6.000 2.552 2.499 2.592 . 0 0 "[ . ]" 1
169 1 14 C H3' 1 14 C H6 3.000 . 3.000 3.108 3.097 3.118 0.118 8 0 "[ . ]" 1
170 1 14 C H3' 1 15 C H6 5.000 . 5.000 2.366 2.359 2.379 . 0 0 "[ . ]" 1
171 1 15 C H3' 1 15 C H6 5.000 . 5.000 3.148 3.131 3.159 . 0 0 "[ . ]" 1
172 1 15 C H3' 1 16 C H6 5.000 . 5.000 2.853 2.838 2.872 . 0 0 "[ . ]" 1
173 1 16 C H3' 1 16 C H6 4.000 . 4.000 2.336 2.324 2.347 . 0 0 "[ . ]" 1
174 1 16 C H3' 1 17 C H6 4.000 . 4.000 2.149 2.141 2.161 . 0 0 "[ . ]" 1
175 1 17 C H3' 1 17 C H6 4.000 . 4.000 3.134 3.126 3.144 . 0 0 "[ . ]" 1
176 1 2 G H4' 1 2 G H8 5.000 . 5.000 4.286 4.273 4.293 . 0 0 "[ . ]" 1
177 1 2 G H4' 1 3 G H8 6.000 . 6.000 5.777 5.763 5.797 . 0 0 "[ . ]" 1
178 1 3 G H4' 1 3 G H8 5.000 . 5.000 4.733 4.719 4.740 . 0 0 "[ . ]" 1
179 1 3 G H4' 1 4 G H8 5.000 . 5.000 5.007 4.992 5.048 0.048 3 0 "[ . ]" 1
180 1 4 G H4' 1 4 G H8 6.000 . 6.000 4.012 4.001 4.027 . 0 0 "[ . ]" 1
181 1 4 G H4' 1 5 A H8 7.000 . 7.000 5.112 5.106 5.116 . 0 0 "[ . ]" 1
182 1 5 A H4' 1 5 A H8 5.000 . 5.000 4.300 4.290 4.306 . 0 0 "[ . ]" 1
183 1 5 A H4' 1 6 C H6 5.000 . 5.000 5.016 4.949 5.053 0.053 5 0 "[ . ]" 1
184 1 6 C H4' 1 6 C H6 5.000 . 5.000 3.904 3.877 3.922 . 0 0 "[ . ]" 1
185 1 6 C H4' 1 7 U H6 6.000 . 6.000 5.200 5.172 5.230 . 0 0 "[ . ]" 1
186 1 7 U H4' 1 7 U H6 5.000 . 5.000 3.936 3.915 3.952 . 0 0 "[ . ]" 1
187 1 7 U H4' 1 8 G H8 6.000 . 6.000 5.373 5.218 5.488 . 0 0 "[ . ]" 1
188 1 8 G H4' 1 8 G H8 6.000 . 6.000 4.307 4.221 4.475 . 0 0 "[ . ]" 1
189 1 8 G H4' 1 9 U H6 6.000 . 6.000 3.052 2.777 3.793 . 0 0 "[ . ]" 1
190 1 9 U H4' 1 9 U H6 5.000 . 5.000 4.024 4.006 4.044 . 0 0 "[ . ]" 1
191 1 9 U H4' 1 10 A H8 5.000 . 5.000 2.811 2.720 3.049 . 0 0 "[ . ]" 1
192 1 10 A H4' 1 10 A H8 5.000 . 5.000 4.245 4.231 4.256 . 0 0 "[ . ]" 1
193 1 10 A H4' 1 11 A H8 5.000 . 5.000 5.078 5.066 5.090 0.090 5 0 "[ . ]" 1
194 1 11 A H4' 1 11 A H8 5.000 . 5.000 4.180 4.163 4.195 . 0 0 "[ . ]" 1
195 1 11 A H4' 1 12 A H8 5.000 . 5.000 4.809 4.757 4.896 . 0 0 "[ . ]" 1
196 1 12 A H4' 1 12 A H8 5.000 . 5.000 4.230 4.213 4.247 . 0 0 "[ . ]" 1
197 1 12 A H4' 1 13 U H6 6.000 . 6.000 4.976 4.940 4.994 . 0 0 "[ . ]" 1
198 1 13 U H4' 1 13 U H6 5.000 . 5.000 3.932 3.915 3.947 . 0 0 "[ . ]" 1
199 1 13 U H4' 1 14 C H6 6.000 . 6.000 5.091 5.056 5.110 . 0 0 "[ . ]" 1
200 1 14 C H4' 1 14 C H6 6.000 . 6.000 3.958 3.951 3.965 . 0 0 "[ . ]" 1
201 1 15 C H4' 1 15 C H6 6.000 . 6.000 3.998 3.994 4.003 . 0 0 "[ . ]" 1
202 1 15 C H4' 1 16 C H6 6.000 . 6.000 5.339 5.327 5.351 . 0 0 "[ . ]" 1
203 1 16 C H4' 1 16 C H6 5.000 . 5.000 3.802 3.799 3.805 . 0 0 "[ . ]" 1
204 1 16 C H4' 1 17 C H6 6.000 . 6.000 5.068 5.054 5.095 . 0 0 "[ . ]" 1
205 1 17 C H4' 1 17 C H6 5.000 . 5.000 4.170 4.162 4.177 . 0 0 "[ . ]" 1
206 1 2 G H5' 1 2 G H8 5.000 . 5.000 3.661 3.619 3.700 . 0 0 "[ . ]" 1
207 1 2 G H5'' 1 2 G H8 5.000 . 5.000 4.012 3.993 4.041 . 0 0 "[ . ]" 1
208 1 3 G H5' 1 3 G H8 5.000 . 5.000 4.449 4.424 4.460 . 0 0 "[ . ]" 1
209 1 3 G H5'' 1 3 G H8 5.000 . 5.000 4.807 4.753 4.824 . 0 0 "[ . ]" 1
210 1 4 G H5' 1 4 G H8 5.000 . 5.000 3.528 3.499 3.583 . 0 0 "[ . ]" 1
211 1 4 G H5'' 1 4 G H8 5.000 . 5.000 3.487 3.434 3.512 . 0 0 "[ . ]" 1
212 1 4 G H5' 1 5 A H8 6.000 . 6.000 6.066 6.062 6.076 0.076 4 0 "[ . ]" 1
213 1 4 G H5'' 1 5 A H8 6.000 . 6.000 4.862 4.776 4.924 . 0 0 "[ . ]" 1
214 1 5 A H5' 1 5 A H8 5.000 . 5.000 3.946 3.913 3.969 . 0 0 "[ . ]" 1
215 1 5 A H5'' 1 5 A H8 5.000 . 5.000 3.943 3.930 3.966 . 0 0 "[ . ]" 1
216 1 5 A H5' 1 6 C H6 6.000 . 6.000 6.018 5.998 6.027 0.027 3 0 "[ . ]" 1
217 1 5 A H5'' 1 6 C H6 6.000 . 6.000 4.694 4.647 4.726 . 0 0 "[ . ]" 1
218 1 6 C H5' 1 6 C H6 5.000 . 5.000 3.429 3.304 3.529 . 0 0 "[ . ]" 1
219 1 6 C H5'' 1 6 C H6 5.000 . 5.000 3.636 3.625 3.677 . 0 0 "[ . ]" 1
220 1 6 C H5' 1 7 U H6 6.000 . 6.000 6.019 6.004 6.033 0.033 1 0 "[ . ]" 1
221 1 6 C H5'' 1 7 U H6 6.000 . 6.000 4.881 4.793 4.985 . 0 0 "[ . ]" 1
222 1 7 U H5' 1 7 U H6 5.000 . 5.000 3.658 3.622 3.697 . 0 0 "[ . ]" 1
223 1 7 U H5'' 1 7 U H6 5.000 . 5.000 3.586 3.544 3.668 . 0 0 "[ . ]" 1
224 1 7 U H5' 1 8 G H8 6.000 . 6.000 5.895 5.526 6.019 0.019 2 0 "[ . ]" 1
225 1 7 U H5'' 1 8 G H8 6.000 . 6.000 4.347 3.951 4.468 . 0 0 "[ . ]" 1
226 1 8 G H5' 1 8 G H8 6.000 . 6.000 4.095 3.845 4.799 . 0 0 "[ . ]" 1
227 1 8 G H5'' 1 8 G H8 6.000 . 6.000 3.749 3.520 4.031 . 0 0 "[ . ]" 1
228 1 8 G H5' 1 9 U H6 7.000 . 7.000 5.104 4.886 5.629 . 0 0 "[ . ]" 1
229 1 8 G H5'' 1 9 U H6 7.000 . 7.000 5.603 5.308 6.455 . 0 0 "[ . ]" 1
230 1 9 U H5' 1 9 U H6 5.000 . 5.000 3.998 3.960 4.027 . 0 0 "[ . ]" 1
231 1 9 U H5'' 1 9 U H6 5.000 . 5.000 2.417 2.383 2.445 . 0 0 "[ . ]" 1
232 1 9 U H5' 1 10 A H8 6.000 . 6.000 4.422 4.299 4.769 . 0 0 "[ . ]" 1
233 1 9 U H5'' 1 10 A H8 6.000 . 6.000 5.334 5.247 5.526 . 0 0 "[ . ]" 1
234 1 10 A H5' 1 10 A H8 6.000 . 6.000 4.016 3.985 4.044 . 0 0 "[ . ]" 1
235 1 10 A H5'' 1 10 A H8 6.000 . 6.000 3.598 3.564 3.628 . 0 0 "[ . ]" 1
236 1 10 A H5' 1 11 A H8 7.000 . 7.000 5.990 5.975 6.008 . 0 0 "[ . ]" 1
237 1 10 A H5'' 1 11 A H8 7.000 . 7.000 4.572 4.550 4.612 . 0 0 "[ . ]" 1
238 1 11 A H5' 1 11 A H8 6.000 . 6.000 3.707 3.677 3.733 . 0 0 "[ . ]" 1
239 1 11 A H5'' 1 11 A H8 6.000 . 6.000 3.683 3.618 3.759 . 0 0 "[ . ]" 1
240 1 11 A H5' 1 12 A H8 6.000 . 6.000 6.016 6.006 6.027 0.027 3 0 "[ . ]" 1
241 1 11 A H5'' 1 12 A H8 6.000 . 6.000 4.726 4.697 4.772 . 0 0 "[ . ]" 1
242 1 12 A H5' 1 12 A H8 5.000 . 5.000 3.424 3.343 3.508 . 0 0 "[ . ]" 1
243 1 12 A H5'' 1 12 A H8 5.000 . 5.000 4.090 4.051 4.125 . 0 0 "[ . ]" 1
244 1 12 A H5' 1 13 U H6 6.000 . 6.000 6.031 6.015 6.045 0.045 8 0 "[ . ]" 1
245 1 12 A H5'' 1 13 U H6 6.000 . 6.000 5.028 4.940 5.087 . 0 0 "[ . ]" 1
246 1 13 U H5' 1 13 U H6 5.000 . 5.000 3.521 3.450 3.569 . 0 0 "[ . ]" 1
247 1 13 U H5'' 1 13 U H6 5.000 . 5.000 3.688 3.653 3.741 . 0 0 "[ . ]" 1
248 1 14 C H5' 1 14 C H6 5.000 . 5.000 3.703 3.680 3.722 . 0 0 "[ . ]" 1
249 1 14 C H5'' 1 14 C H6 5.000 . 5.000 3.651 3.625 3.672 . 0 0 "[ . ]" 1
250 1 14 C H5' 1 15 C H6 6.000 . 6.000 6.020 6.012 6.029 0.029 5 0 "[ . ]" 1
251 1 14 C H5'' 1 15 C H6 6.000 . 6.000 4.676 4.663 4.688 . 0 0 "[ . ]" 1
252 1 15 C H5' 1 15 C H6 4.000 . 4.000 3.640 3.616 3.663 . 0 0 "[ . ]" 1
253 1 15 C H5'' 1 15 C H6 5.000 . 5.000 3.813 3.797 3.839 . 0 0 "[ . ]" 1
254 1 16 C H5' 1 16 C H6 4.000 . 4.000 2.580 2.553 2.620 . 0 0 "[ . ]" 1
255 1 16 C H5'' 1 16 C H6 5.000 . 5.000 3.723 3.712 3.727 . 0 0 "[ . ]" 1
256 1 16 C H5' 1 17 C H6 5.000 . 5.000 5.316 5.303 5.334 0.334 3 0 "[ . ]" 1
257 1 16 C H5'' 1 17 C H6 5.000 . 5.000 5.351 5.326 5.371 0.371 6 0 "[ . ]" 1
258 1 17 C H5' 1 17 C H6 4.000 . 4.000 4.147 4.130 4.171 0.171 3 0 "[ . ]" 1
259 1 17 C H5'' 1 17 C H6 6.000 . 6.000 4.067 4.053 4.091 . 0 0 "[ . ]" 1
260 1 6 C H1' 1 6 C H5' 6.000 . 6.000 4.793 4.764 4.823 . 0 0 "[ . ]" 1
261 1 6 C H1' 1 6 C H5'' 6.000 . 6.000 5.199 5.183 5.215 . 0 0 "[ . ]" 1
262 1 9 U H1' 1 9 U H5' 7.000 . 7.000 5.189 5.185 5.192 . 0 0 "[ . ]" 1
263 1 9 U H1' 1 9 U H5'' 7.000 . 7.000 4.693 4.672 4.712 . 0 0 "[ . ]" 1
264 1 10 A H1' 1 10 A H5' 6.000 . 6.000 4.930 4.907 4.948 . 0 0 "[ . ]" 1
265 1 10 A H1' 1 10 A H5'' 6.000 . 6.000 5.149 5.142 5.158 . 0 0 "[ . ]" 1
266 1 11 A H1' 1 11 A H5' 7.000 . 7.000 4.845 4.798 4.883 . 0 0 "[ . ]" 1
267 1 11 A H1' 1 11 A H5'' 7.000 . 7.000 5.189 5.178 5.205 . 0 0 "[ . ]" 1
268 1 7 U H1' 1 9 U H6 10.000 8.800 10.000 8.697 8.669 8.731 0.131 6 0 "[ . ]" 1
269 1 7 U H3 1 9 U H6 7.000 5.800 7.000 7.016 6.981 7.032 0.032 3 0 "[ . ]" 1
270 1 7 U H2' 1 9 U H6 7.000 5.800 7.000 6.544 6.435 6.741 . 0 0 "[ . ]" 1
271 1 7 U H6 1 11 A H61 5.000 3.800 5.000 5.076 5.047 5.095 0.095 7 0 "[ . ]" 1
272 1 7 U H6 1 11 A H62 7.000 5.800 7.000 5.835 5.764 5.912 0.036 4 0 "[ . ]" 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 42
_Distance_constraint_stats_list.Viol_count 160
_Distance_constraint_stats_list.Viol_total 126.861
_Distance_constraint_stats_list.Viol_max 0.336
_Distance_constraint_stats_list.Viol_rms 0.0697
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0373
_Distance_constraint_stats_list.Viol_average_violations_only 0.0881
_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 2.872 0.150 3 0 "[ . ]"
1 2 G 0.323 0.039 2 0 "[ . ]"
1 3 G 3.557 0.184 3 0 "[ . ]"
1 4 G 6.441 0.336 3 0 "[ . ]"
1 5 A 0.067 0.028 5 0 "[ . ]"
1 6 C 0.836 0.046 5 0 "[ . ]"
1 12 A 0.836 0.046 5 0 "[ . ]"
1 13 U 0.067 0.028 5 0 "[ . ]"
1 14 C 6.441 0.336 3 0 "[ . ]"
1 15 C 3.557 0.184 3 0 "[ . ]"
1 16 C 0.323 0.039 2 0 "[ . ]"
1 17 C 2.872 0.150 3 0 "[ . ]"
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 O6 1 17 C H41 2.000 . 2.400 2.546 2.541 2.550 0.150 3 0 "[ . ]" 2
2 1 1 G O6 1 17 C N4 2.900 2.600 3.500 3.545 3.539 3.550 0.050 6 0 "[ . ]" 2
3 1 1 G H1 1 17 C N3 2.000 . 2.400 2.103 2.099 2.109 . 0 0 "[ . ]" 2
4 1 1 G N1 1 17 C N3 2.900 2.600 3.500 2.980 2.974 2.988 . 0 0 "[ . ]" 2
5 1 1 G H21 1 17 C O2 2.000 . 2.400 1.771 1.766 1.779 0.034 6 0 "[ . ]" 2
6 1 1 G N2 1 17 C O2 2.900 2.600 3.500 2.501 2.498 2.505 0.102 6 0 "[ . ]" 2
7 1 2 G O6 1 16 C H41 2.000 . 2.400 2.175 2.157 2.195 . 0 0 "[ . ]" 2
8 1 2 G O6 1 16 C N4 2.900 2.600 3.500 3.158 3.141 3.177 . 0 0 "[ . ]" 2
9 1 2 G H1 1 16 C N3 2.000 . 2.400 2.026 2.017 2.040 . 0 0 "[ . ]" 2
10 1 2 G N1 1 16 C N3 2.900 2.600 3.500 2.952 2.946 2.962 . 0 0 "[ . ]" 2
11 1 2 G H21 1 16 C O2 2.000 . 2.400 1.764 1.761 1.771 0.039 2 0 "[ . ]" 2
12 1 2 G N2 1 16 C O2 2.900 2.600 3.500 2.622 2.618 2.625 . 0 0 "[ . ]" 2
13 1 3 G O6 1 15 C H41 2.000 . 2.400 1.632 1.625 1.635 0.175 8 0 "[ . ]" 2
14 1 3 G O6 1 15 C N4 2.900 2.600 3.500 2.548 2.540 2.554 0.060 8 0 "[ . ]" 2
15 1 3 G H1 1 15 C N3 2.000 . 2.400 2.078 2.074 2.085 . 0 0 "[ . ]" 2
16 1 3 G N1 1 15 C N3 2.900 2.600 3.500 3.055 3.052 3.063 . 0 0 "[ . ]" 2
17 1 3 G H21 1 15 C O2 2.000 . 2.400 2.569 2.560 2.584 0.184 3 0 "[ . ]" 2
18 1 3 G N2 1 15 C O2 2.900 2.600 3.500 3.506 3.499 3.516 0.016 3 0 "[ . ]" 2
19 1 4 G O6 1 14 C H41 2.000 . 2.400 1.634 1.618 1.644 0.182 6 0 "[ . ]" 2
20 1 4 G O6 1 14 C N4 2.900 2.600 3.500 2.535 2.519 2.542 0.081 6 0 "[ . ]" 2
21 1 4 G H1 1 14 C N3 2.000 . 2.400 2.134 2.119 2.144 . 0 0 "[ . ]" 2
22 1 4 G N1 1 14 C N3 2.900 2.600 3.500 3.109 3.096 3.120 . 0 0 "[ . ]" 2
23 1 4 G H21 1 14 C O2 2.000 . 2.400 2.727 2.719 2.736 0.336 3 0 "[ . ]" 2
24 1 4 G N2 1 14 C O2 2.900 2.600 3.500 3.658 3.651 3.667 0.167 3 0 "[ . ]" 2
25 1 5 A H61 1 13 U O4 2.000 . 2.400 1.807 1.772 1.861 0.028 5 0 "[ . ]" 2
26 1 5 A N6 1 13 U O4 2.900 2.600 3.500 2.651 2.609 2.710 . 0 0 "[ . ]" 2
27 1 5 A N1 1 13 U H3 2.000 . 2.400 1.886 1.832 1.957 . 0 0 "[ . ]" 2
28 1 5 A N1 1 13 U N3 2.900 2.600 3.500 2.849 2.808 2.911 . 0 0 "[ . ]" 2
29 1 6 C O2 1 12 A N1 2.800 2.600 3.000 3.021 3.009 3.031 0.031 5 0 "[ . ]" 2
30 1 6 C N3 1 12 A H61 2.000 . 2.200 2.068 2.055 2.087 . 0 0 "[ . ]" 2
31 1 6 C N3 1 12 A N6 3.100 2.900 3.300 2.871 2.854 2.901 0.046 5 0 "[ . ]" 2
32 1 6 C O2 1 12 A N6 2.900 2.700 3.100 2.711 2.683 2.733 0.017 4 0 "[ . ]" 2
33 1 6 C O2 1 12 A C2 4.000 3.800 4.200 4.229 4.219 4.239 0.039 5 0 "[ . ]" 2
34 1 6 C N4 1 12 A N6 4.600 4.400 4.800 4.469 4.436 4.524 . 0 0 "[ . ]" 2
35 1 6 C C6 1 12 A C8 9.900 9.700 10.100 9.697 9.689 9.705 0.011 5 0 "[ . ]" 2
36 1 6 C O2 1 12 A N3 5.200 5.000 5.400 5.401 5.388 5.413 0.013 5 0 "[ . ]" 2
37 1 6 C C5 1 12 A N3 9.000 8.800 9.200 9.101 9.095 9.115 . 0 0 "[ . ]" 2
38 1 6 C N4 1 12 A N3 8.700 8.500 8.900 8.600 8.582 8.637 . 0 0 "[ . ]" 2
39 1 6 C N3 1 12 A C2 5.700 5.500 5.900 5.826 5.815 5.845 . 0 0 "[ . ]" 2
40 1 6 C N4 1 12 A C2 7.800 7.600 8.000 7.825 7.812 7.857 . 0 0 "[ . ]" 2
41 1 6 C O2 1 12 A C8 6.800 6.600 7.000 6.758 6.731 6.779 . 0 0 "[ . ]" 2
42 1 6 C C6 1 12 A N6 5.600 5.400 5.800 5.432 5.427 5.439 . 0 0 "[ . ]" 2
stop_
save_
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