NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
517784 |
2lbq   |
17572 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lbq
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 267
_Distance_constraint_stats_list.Viol_count 380
_Distance_constraint_stats_list.Viol_total 674.311
_Distance_constraint_stats_list.Viol_max 1.361
_Distance_constraint_stats_list.Viol_rms 0.1406
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0395
_Distance_constraint_stats_list.Viol_average_violations_only 0.2218
_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 3.255 0.465 5 0 "[ . ]"
1 2 G 25.323 1.185 5 8 [*-**+***]
1 3 G 36.744 1.361 2 8 [*+*****-]
1 4 G 21.657 1.361 2 8 [*+**-***]
1 5 A 3.720 0.202 6 0 "[ . ]"
1 6 C 2.439 0.202 6 0 "[ . ]"
1 7 U 1.562 0.181 3 0 "[ . ]"
1 8 G 11.540 0.855 6 8 [*-***+**]
1 9 U 3.212 0.373 1 0 "[ . ]"
1 10 A 5.723 0.444 2 0 "[ . ]"
1 11 6IA 9.602 0.558 3 5 "[ +-* **]"
1 12 A 8.023 0.558 3 5 "[ +-* **]"
1 13 U 4.430 0.201 3 0 "[ . ]"
1 14 C 4.522 0.191 3 0 "[ . ]"
1 15 C 6.589 0.489 4 0 "[ . ]"
1 16 C 5.000 0.403 5 0 "[ . ]"
1 17 C 5.693 0.572 3 3 "[ -+ .* ]"
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 3.424 3.398 3.477 . 0 0 "[ . ]" 1
2 1 1 G H1 1 17 C H41 5.000 . 5.000 1.801 1.775 1.854 0.025 1 0 "[ . ]" 1
3 1 1 G H1 1 17 C H6 6.000 . 6.000 5.787 5.777 5.798 . 0 0 "[ . ]" 1
4 1 1 G H1 1 17 C H5 6.000 . 6.000 4.758 4.741 4.793 . 0 0 "[ . ]" 1
5 1 2 G H1 1 3 G H1 6.000 . 6.000 3.323 3.048 3.558 . 0 0 "[ . ]" 1
6 1 2 G H1 1 17 C H42 6.000 . 6.000 4.663 4.456 5.031 . 0 0 "[ . ]" 1
7 1 2 G H1 1 16 C H42 5.000 . 5.000 3.882 3.812 3.966 . 0 0 "[ . ]" 1
8 1 2 G H1 1 16 C H41 5.000 . 5.000 2.411 2.324 2.500 . 0 0 "[ . ]" 1
9 1 2 G H1 1 16 C H6 6.000 . 6.000 5.562 5.536 5.581 . 0 0 "[ . ]" 1
10 1 2 G H1 1 16 C H5 6.000 . 6.000 4.865 4.834 4.921 . 0 0 "[ . ]" 1
11 1 2 G H1 1 17 C H6 6.000 . 6.000 6.504 6.453 6.572 0.572 3 3 "[ -+ .* ]" 1
12 1 2 G H1 1 17 C H5 6.000 . 6.000 5.513 5.376 5.724 . 0 0 "[ . ]" 1
13 1 2 G H1 1 3 G H8 7.000 . 7.000 7.376 7.299 7.447 0.447 2 0 "[ . ]" 1
14 1 2 G H1 1 16 C H1' 7.000 . 7.000 5.101 5.049 5.164 . 0 0 "[ . ]" 1
15 1 1 G H1' 1 2 G H1 6.000 . 6.000 6.365 6.290 6.465 0.465 5 0 "[ . ]" 1
16 1 2 G H1 1 3 G H1' 6.000 . 6.000 6.297 6.187 6.342 0.342 2 0 "[ . ]" 1
17 1 3 G H1 1 4 G H1 6.000 . 6.000 3.351 3.264 3.402 . 0 0 "[ . ]" 1
18 1 3 G H1 1 16 C H41 6.000 . 6.000 3.761 3.278 3.991 . 0 0 "[ . ]" 1
19 1 3 G H1 1 15 C H42 5.000 . 5.000 3.368 3.352 3.400 . 0 0 "[ . ]" 1
20 1 3 G H1 1 15 C H41 5.000 . 5.000 1.775 1.756 1.814 0.044 7 0 "[ . ]" 1
21 1 3 G H1 1 15 C H6 6.000 . 6.000 5.754 5.724 5.779 . 0 0 "[ . ]" 1
22 1 3 G H1 1 15 C H5 6.000 . 6.000 4.706 4.697 4.727 . 0 0 "[ . ]" 1
23 1 3 G H1 1 16 C H6 6.000 . 6.000 6.298 6.249 6.403 0.403 5 0 "[ . ]" 1
24 1 3 G H1 1 16 C H5 6.000 . 6.000 5.611 5.454 5.722 . 0 0 "[ . ]" 1
25 1 3 G H1 1 4 G H8 7.000 . 7.000 7.301 7.238 7.322 0.322 6 0 "[ . ]" 1
26 1 3 G H1 1 15 C H1' 7.000 . 7.000 5.829 5.748 5.856 . 0 0 "[ . ]" 1
27 1 2 G H1' 1 3 G H1 6.000 . 6.000 7.023 6.931 7.185 1.185 5 8 [****+**-] 1
28 1 3 G H1 1 4 G H1' 6.000 . 6.000 6.268 6.249 6.290 0.290 6 0 "[ . ]" 1
29 1 4 G H1 1 13 U H3 7.000 . 7.000 4.332 4.188 4.554 . 0 0 "[ . ]" 1
30 1 4 G H1 1 15 C H41 6.000 . 6.000 2.843 2.769 2.954 . 0 0 "[ . ]" 1
31 1 4 G H1 1 14 C H42 5.000 . 5.000 3.384 3.372 3.398 . 0 0 "[ . ]" 1
32 1 4 G H1 1 14 C H41 5.000 . 5.000 1.769 1.758 1.785 0.042 6 0 "[ . ]" 1
33 1 4 G H1 1 14 C H5 6.000 . 6.000 4.760 4.748 4.782 . 0 0 "[ . ]" 1
34 1 4 G H1 1 14 C H6 6.000 . 6.000 5.832 5.813 5.866 . 0 0 "[ . ]" 1
35 1 4 G H1 1 15 C H5 6.000 . 6.000 5.132 5.059 5.261 . 0 0 "[ . ]" 1
36 1 4 G H1 1 15 C H6 6.000 . 6.000 6.456 6.397 6.489 0.489 4 0 "[ . ]" 1
37 1 4 G H1 1 5 A H2 6.000 . 6.000 4.222 4.110 4.283 . 0 0 "[ . ]" 1
38 1 4 G H1 1 5 A H8 7.000 . 7.000 6.975 6.922 7.033 0.033 6 0 "[ . ]" 1
39 1 4 G H1 1 14 C H1' 7.000 . 7.000 5.923 5.893 5.969 . 0 0 "[ . ]" 1
40 1 3 G H1' 1 4 G H1 6.000 . 6.000 7.322 7.272 7.361 1.361 2 8 [*+**-***] 1
41 1 4 G H1 1 5 A H1' 6.000 . 6.000 6.040 6.002 6.079 0.079 3 0 "[ . ]" 1
42 1 5 A H2 1 13 U H3 3.000 . 3.000 2.910 2.735 3.015 0.015 3 0 "[ . ]" 1
43 1 13 U H3 1 14 C H41 7.000 . 7.000 3.465 3.284 3.716 . 0 0 "[ . ]" 1
44 1 13 U H3 1 14 C H6 7.000 . 7.000 5.698 5.474 5.774 . 0 0 "[ . ]" 1
45 1 5 A H62 1 13 U H3 5.000 . 5.000 4.274 4.108 4.794 . 0 0 "[ . ]" 1
46 1 13 U H3 1 14 C H42 7.000 . 7.000 3.632 3.442 3.825 . 0 0 "[ . ]" 1
47 1 1 G H8 1 2 G H8 5.000 . 5.000 4.964 4.823 5.160 0.160 5 0 "[ . ]" 1
48 1 2 G H8 1 3 G H8 5.000 . 5.000 5.123 4.333 5.266 0.266 4 0 "[ . ]" 1
49 1 3 G H8 1 4 G H8 5.000 . 5.000 3.978 3.857 4.407 . 0 0 "[ . ]" 1
50 1 4 G H8 1 5 A H8 5.000 . 5.000 4.674 4.648 4.723 . 0 0 "[ . ]" 1
51 1 5 A H8 1 6 C H6 5.000 . 5.000 4.871 4.760 5.002 0.002 6 0 "[ . ]" 1
52 1 6 C H6 1 7 U H6 5.000 . 5.000 4.341 4.056 4.788 . 0 0 "[ . ]" 1
53 1 7 U H6 1 8 G H8 6.000 . 6.000 5.883 5.556 6.089 0.089 2 0 "[ . ]" 1
54 1 9 U H6 1 10 A H8 5.000 . 5.000 4.782 4.554 5.112 0.112 3 0 "[ . ]" 1
55 1 12 A H8 1 13 U H6 5.000 . 5.000 5.151 5.063 5.201 0.201 3 0 "[ . ]" 1
56 1 13 U H6 1 14 C H6 5.000 . 5.000 5.125 5.073 5.191 0.191 3 0 "[ . ]" 1
57 1 14 C H6 1 15 C H6 5.000 . 5.000 5.141 5.084 5.186 0.186 2 0 "[ . ]" 1
58 1 15 C H6 1 16 C H6 5.000 . 5.000 5.071 5.023 5.147 0.147 6 0 "[ . ]" 1
59 1 16 C H6 1 17 C H6 5.000 . 5.000 4.205 4.043 4.418 . 0 0 "[ . ]" 1
60 1 5 A H1' 1 5 A H2 6.000 . 6.000 4.724 4.700 4.743 . 0 0 "[ . ]" 1
61 1 5 A H2 1 6 C H5 7.000 . 7.000 6.954 6.747 7.023 0.023 6 0 "[ . ]" 1
62 1 5 A H2 1 13 U H1' 7.000 . 7.000 6.114 6.001 6.329 . 0 0 "[ . ]" 1
63 1 5 A H2 1 6 C H1' 5.000 . 5.000 4.536 4.428 4.715 . 0 0 "[ . ]" 1
64 1 10 A H2 1 11 6IA H1' 6.000 . 6.000 4.339 3.873 4.983 . 0 0 "[ . ]" 1
65 1 12 A H2 1 13 U H1' 6.000 . 6.000 3.567 3.355 3.783 . 0 0 "[ . ]" 1
66 1 6 C H5 1 6 C H6 3.000 . 3.000 2.452 2.451 2.452 . 0 0 "[ . ]" 1
67 1 5 A H8 1 6 C H5 6.000 . 6.000 3.276 3.116 3.426 . 0 0 "[ . ]" 1
68 1 6 C H6 1 7 U H5 6.000 . 6.000 4.001 3.516 4.267 . 0 0 "[ . ]" 1
69 1 7 U H5 1 7 U H6 3.000 . 3.000 2.427 2.426 2.428 . 0 0 "[ . ]" 1
70 1 9 U H5 1 9 U H6 3.000 . 3.000 2.428 2.427 2.428 . 0 0 "[ . ]" 1
71 1 13 U H5 1 13 U H6 3.000 . 3.000 2.427 2.427 2.428 . 0 0 "[ . ]" 1
72 1 14 C H5 1 14 C H6 3.000 . 3.000 2.451 2.451 2.452 . 0 0 "[ . ]" 1
73 1 14 C H6 1 15 C H5 6.000 . 6.000 3.445 3.356 3.531 . 0 0 "[ . ]" 1
74 1 16 C H5 1 16 C H6 3.000 . 3.000 2.452 2.451 2.452 . 0 0 "[ . ]" 1
75 1 15 C H6 1 16 C H5 6.000 . 6.000 3.580 3.299 3.800 . 0 0 "[ . ]" 1
76 1 16 C H6 1 17 C H5 6.000 . 6.000 2.673 2.563 2.791 . 0 0 "[ . ]" 1
77 1 17 C H5 1 17 C H6 3.000 . 3.000 2.452 2.451 2.452 . 0 0 "[ . ]" 1
78 1 1 G H1' 1 1 G H8 5.000 . 5.000 3.937 3.930 3.943 . 0 0 "[ . ]" 1
79 1 1 G H1' 1 2 G H8 5.000 . 5.000 3.929 3.729 4.113 . 0 0 "[ . ]" 1
80 1 2 G H1' 1 2 G H8 5.000 . 5.000 3.905 3.857 3.927 . 0 0 "[ . ]" 1
81 1 2 G H1' 1 3 G H8 5.000 . 5.000 4.449 4.198 4.878 . 0 0 "[ . ]" 1
82 1 3 G H1' 1 3 G H8 5.000 . 5.000 3.850 3.813 3.864 . 0 0 "[ . ]" 1
83 1 3 G H1' 1 4 G H8 5.000 . 5.000 4.940 4.848 4.983 . 0 0 "[ . ]" 1
84 1 4 G H1' 1 4 G H8 5.000 . 5.000 3.772 3.762 3.783 . 0 0 "[ . ]" 1
85 1 4 G H1' 1 5 A H8 5.000 . 5.000 5.069 5.009 5.119 0.119 3 0 "[ . ]" 1
86 1 5 A H1' 1 5 A H8 5.000 . 5.000 3.745 3.730 3.762 . 0 0 "[ . ]" 1
87 1 5 A H1' 1 6 C H6 5.000 . 5.000 5.155 5.093 5.202 0.202 6 0 "[ . ]" 1
88 1 6 C H1' 1 6 C H6 5.000 . 5.000 3.646 3.592 3.680 . 0 0 "[ . ]" 1
89 1 6 C H1' 1 7 U H6 6.000 . 6.000 5.234 5.080 5.583 . 0 0 "[ . ]" 1
90 1 7 U H1' 1 7 U H6 5.000 . 5.000 3.361 3.282 3.438 . 0 0 "[ . ]" 1
91 1 7 U H1' 1 8 G H8 7.000 . 7.000 6.277 5.973 6.453 . 0 0 "[ . ]" 1
92 1 8 G H1' 1 8 G H8 3.000 . 3.000 3.820 3.733 3.855 0.855 6 8 [*-***+**] 1
93 1 8 G H1' 1 9 U H6 4.000 . 4.000 3.095 2.745 4.027 0.027 2 0 "[ . ]" 1
94 1 9 U H1' 1 9 U H6 5.000 . 5.000 3.671 3.548 3.752 . 0 0 "[ . ]" 1
95 1 9 U H1' 1 10 A H8 5.000 . 5.000 3.844 2.582 4.715 . 0 0 "[ . ]" 1
96 1 10 A H1' 1 10 A H8 4.000 . 4.000 3.602 3.554 3.660 . 0 0 "[ . ]" 1
97 1 10 A H1' 1 11 6IA H8 5.000 . 5.000 5.396 5.356 5.444 0.444 2 0 "[ . ]" 1
98 1 11 6IA H1' 1 11 6IA H8 5.000 . 5.000 3.754 3.722 3.770 . 0 0 "[ . ]" 1
99 1 11 6IA H1' 1 12 A H8 4.000 . 4.000 4.510 4.418 4.558 0.558 3 5 "[ +-* **]" 1
100 1 12 A H1' 1 12 A H8 5.000 . 5.000 3.649 3.605 3.676 . 0 0 "[ . ]" 1
101 1 13 U H1' 1 13 U H6 5.000 . 5.000 3.505 3.490 3.520 . 0 0 "[ . ]" 1
102 1 13 U H1' 1 14 C H6 5.000 . 5.000 5.096 4.994 5.129 0.129 3 0 "[ . ]" 1
103 1 14 C H1' 1 14 C H6 5.000 . 5.000 3.492 3.453 3.503 . 0 0 "[ . ]" 1
104 1 14 C H1' 1 15 C H6 5.000 . 5.000 5.068 4.987 5.112 0.112 3 0 "[ . ]" 1
105 1 15 C H1' 1 15 C H6 5.000 . 5.000 3.497 3.483 3.513 . 0 0 "[ . ]" 1
106 1 15 C H1' 1 16 C H6 5.000 . 5.000 5.036 4.998 5.072 0.072 3 0 "[ . ]" 1
107 1 16 C H1' 1 16 C H6 5.000 . 5.000 3.639 3.623 3.653 . 0 0 "[ . ]" 1
108 1 16 C H1' 1 17 C H6 5.000 . 5.000 5.058 5.012 5.097 0.097 6 0 "[ . ]" 1
109 1 17 C H1' 1 17 C H6 5.000 . 5.000 3.532 3.519 3.554 . 0 0 "[ . ]" 1
110 1 1 G H2' 1 1 G H8 5.000 . 5.000 2.815 2.771 2.912 . 0 0 "[ . ]" 1
111 1 1 G H2' 1 2 G H8 5.000 . 5.000 2.273 2.256 2.289 . 0 0 "[ . ]" 1
112 1 2 G H2' 1 2 G H8 5.000 . 5.000 3.329 3.183 3.805 . 0 0 "[ . ]" 1
113 1 2 G H2' 1 3 G H8 5.000 . 5.000 2.203 2.161 2.323 . 0 0 "[ . ]" 1
114 1 3 G H2' 1 3 G H8 5.000 . 5.000 3.770 3.721 4.002 . 0 0 "[ . ]" 1
115 1 3 G H2' 1 4 G H8 5.000 . 5.000 2.465 2.384 2.508 . 0 0 "[ . ]" 1
116 1 4 G H2' 1 4 G H8 5.000 . 5.000 4.004 3.989 4.018 . 0 0 "[ . ]" 1
117 1 4 G H2' 1 5 A H8 5.000 . 5.000 2.464 2.407 2.525 . 0 0 "[ . ]" 1
118 1 5 A H2' 1 5 A H8 5.000 . 5.000 4.048 4.009 4.073 . 0 0 "[ . ]" 1
119 1 5 A H2' 1 6 C H6 5.000 . 5.000 2.543 2.492 2.585 . 0 0 "[ . ]" 1
120 1 6 C H2' 1 6 C H6 5.000 . 5.000 3.599 3.463 3.804 . 0 0 "[ . ]" 1
121 1 6 C H2' 1 7 U H6 5.000 . 5.000 2.624 2.433 3.058 . 0 0 "[ . ]" 1
122 1 7 U H2' 1 7 U H6 5.000 . 5.000 4.255 4.169 4.347 . 0 0 "[ . ]" 1
123 1 7 U H2' 1 8 G H8 5.000 . 5.000 3.881 3.534 4.173 . 0 0 "[ . ]" 1
124 1 8 G H2' 1 8 G H8 3.000 . 3.000 3.373 3.180 3.720 0.720 2 1 "[ + . ]" 1
125 1 8 G H2' 1 9 U H6 4.000 . 4.000 3.990 3.732 4.373 0.373 1 0 "[ . ]" 1
126 1 9 U H2' 1 9 U H6 4.000 . 4.000 2.732 2.277 3.460 . 0 0 "[ . ]" 1
127 1 9 U H2' 1 10 A H8 5.000 . 5.000 5.267 5.113 5.326 0.326 8 0 "[ . ]" 1
128 1 10 A H2' 1 10 A H8 5.000 . 5.000 4.282 4.157 4.362 . 0 0 "[ . ]" 1
129 1 10 A H2' 1 11 6IA H8 6.000 . 6.000 2.824 2.772 2.865 . 0 0 "[ . ]" 1
130 1 11 6IA H2' 1 11 6IA H8 5.000 . 5.000 4.006 3.929 4.066 . 0 0 "[ . ]" 1
131 1 11 6IA H2' 1 12 A H8 4.000 . 4.000 2.209 2.179 2.258 . 0 0 "[ . ]" 1
132 1 12 A H2' 1 12 A H8 5.000 . 5.000 4.239 4.207 4.287 . 0 0 "[ . ]" 1
133 1 12 A H2' 1 13 U H6 5.000 . 5.000 2.407 2.327 2.470 . 0 0 "[ . ]" 1
134 1 13 U H2' 1 13 U H6 5.000 . 5.000 4.012 3.982 4.042 . 0 0 "[ . ]" 1
135 1 13 U H2' 1 14 C H6 5.000 . 5.000 2.434 2.332 2.467 . 0 0 "[ . ]" 1
136 1 14 C H2' 1 14 C H6 5.000 . 5.000 4.056 4.040 4.118 . 0 0 "[ . ]" 1
137 1 14 C H2' 1 15 C H6 5.000 . 5.000 2.435 2.350 2.471 . 0 0 "[ . ]" 1
138 1 15 C H2' 1 15 C H6 5.000 . 5.000 4.051 4.026 4.080 . 0 0 "[ . ]" 1
139 1 16 C H2' 1 16 C H6 5.000 . 5.000 3.623 3.578 3.696 . 0 0 "[ . ]" 1
140 1 16 C H2' 1 17 C H6 5.000 . 5.000 2.439 2.409 2.470 . 0 0 "[ . ]" 1
141 1 17 C H2' 1 17 C H6 5.000 . 5.000 3.960 3.896 3.993 . 0 0 "[ . ]" 1
142 1 2 G H3' 1 2 G H8 4.000 . 4.000 2.586 2.538 2.639 . 0 0 "[ . ]" 1
143 1 2 G H3' 1 3 G H8 4.000 . 4.000 3.740 2.637 4.021 0.021 4 0 "[ . ]" 1
144 1 3 G H3' 1 3 G H8 4.000 . 4.000 2.588 2.442 2.957 . 0 0 "[ . ]" 1
145 1 3 G H3' 1 4 G H8 4.000 . 4.000 2.316 2.281 2.344 . 0 0 "[ . ]" 1
146 1 4 G H3' 1 4 G H8 4.000 . 4.000 3.123 3.041 3.213 . 0 0 "[ . ]" 1
147 1 4 G H3' 1 5 A H8 4.000 . 4.000 2.334 2.313 2.349 . 0 0 "[ . ]" 1
148 1 5 A H3' 1 5 A H8 4.000 . 4.000 3.267 3.174 3.369 . 0 0 "[ . ]" 1
149 1 5 A H3' 1 6 C H6 4.000 . 4.000 2.328 2.306 2.343 . 0 0 "[ . ]" 1
150 1 6 C H3' 1 6 C H6 4.000 . 4.000 2.697 2.550 2.944 . 0 0 "[ . ]" 1
151 1 6 C H3' 1 7 U H6 4.000 . 4.000 2.307 2.295 2.324 . 0 0 "[ . ]" 1
152 1 7 U H3' 1 7 U H6 4.000 . 4.000 3.609 3.408 3.793 . 0 0 "[ . ]" 1
153 1 7 U H3' 1 8 G H8 5.000 . 5.000 2.860 2.668 2.982 . 0 0 "[ . ]" 1
154 1 8 G H3' 1 8 G H8 4.000 . 4.000 2.609 2.352 3.100 . 0 0 "[ . ]" 1
155 1 8 G H3' 1 9 U H6 5.000 . 5.000 4.712 4.493 4.993 . 0 0 "[ . ]" 1
156 1 9 U H3' 1 9 U H6 5.000 . 5.000 4.178 3.866 4.663 . 0 0 "[ . ]" 1
157 1 9 U H3' 1 10 A H8 6.000 . 6.000 4.925 4.764 5.170 . 0 0 "[ . ]" 1
158 1 10 A H3' 1 10 A H8 4.000 . 4.000 3.789 3.666 3.959 . 0 0 "[ . ]" 1
159 1 10 A H3' 1 11 6IA H8 4.000 . 4.000 2.588 2.347 3.058 . 0 0 "[ . ]" 1
160 1 11 6IA H3' 1 11 6IA H8 5.000 . 5.000 2.845 2.792 2.995 . 0 0 "[ . ]" 1
161 1 11 6IA H3' 1 12 A H8 5.000 . 5.000 2.438 2.403 2.478 . 0 0 "[ . ]" 1
162 1 12 A H3' 1 12 A H8 4.000 . 4.000 3.578 3.447 3.741 . 0 0 "[ . ]" 1
163 1 12 A H3' 1 13 U H6 4.000 . 4.000 2.349 2.307 2.372 . 0 0 "[ . ]" 1
164 1 13 U H3' 1 13 U H6 4.000 . 4.000 3.242 3.178 3.316 . 0 0 "[ . ]" 1
165 1 13 U H3' 1 14 C H6 4.000 . 4.000 2.423 2.366 2.463 . 0 0 "[ . ]" 1
166 1 14 C H3' 1 14 C H6 4.000 . 4.000 3.293 3.256 3.416 . 0 0 "[ . ]" 1
167 1 14 C H3' 1 15 C H6 4.000 . 4.000 2.356 2.329 2.389 . 0 0 "[ . ]" 1
168 1 15 C H3' 1 15 C H6 4.000 . 4.000 3.280 3.208 3.330 . 0 0 "[ . ]" 1
169 1 15 C H3' 1 16 C H6 4.000 . 4.000 2.357 2.328 2.390 . 0 0 "[ . ]" 1
170 1 16 C H3' 1 16 C H6 4.000 . 4.000 2.703 2.612 2.826 . 0 0 "[ . ]" 1
171 1 16 C H3' 1 17 C H6 4.000 . 4.000 2.267 2.249 2.292 . 0 0 "[ . ]" 1
172 1 17 C H3' 1 17 C H6 4.000 . 4.000 3.169 3.074 3.210 . 0 0 "[ . ]" 1
173 1 2 G H4' 1 2 G H8 5.000 . 5.000 4.385 4.140 4.524 . 0 0 "[ . ]" 1
174 1 2 G H4' 1 3 G H8 5.000 . 5.000 5.360 5.234 5.472 0.472 1 0 "[ . ]" 1
175 1 3 G H4' 1 3 G H8 5.000 . 5.000 4.126 4.042 4.266 . 0 0 "[ . ]" 1
176 1 3 G H4' 1 4 G H8 5.000 . 5.000 5.112 5.085 5.132 0.132 1 0 "[ . ]" 1
177 1 4 G H4' 1 4 G H8 5.000 . 5.000 4.248 4.203 4.284 . 0 0 "[ . ]" 1
178 1 4 G H4' 1 5 A H8 5.000 . 5.000 5.092 5.057 5.128 0.128 3 0 "[ . ]" 1
179 1 5 A H4' 1 5 A H8 5.000 . 5.000 4.293 4.256 4.320 . 0 0 "[ . ]" 1
180 1 5 A H4' 1 6 C H6 5.000 . 5.000 5.080 5.048 5.118 0.118 1 0 "[ . ]" 1
181 1 6 C H4' 1 6 C H6 5.000 . 5.000 3.969 3.952 3.983 . 0 0 "[ . ]" 1
182 1 6 C H4' 1 7 U H6 5.000 2.800 5.000 5.058 5.018 5.099 0.099 6 0 "[ . ]" 1
183 1 7 U H4' 1 7 U H6 5.000 . 5.000 4.012 3.934 4.060 . 0 0 "[ . ]" 1
184 1 7 U H4' 1 8 G H8 6.000 . 6.000 5.724 5.534 5.869 . 0 0 "[ . ]" 1
185 1 8 G H4' 1 8 G H8 5.000 . 5.000 4.295 4.225 4.347 . 0 0 "[ . ]" 1
186 1 8 G H4' 1 9 U H6 5.000 . 5.000 2.960 2.338 3.696 . 0 0 "[ . ]" 1
187 1 9 U H4' 1 9 U H6 6.000 . 6.000 4.150 3.942 4.396 . 0 0 "[ . ]" 1
188 1 9 U H4' 1 10 A H8 6.000 . 6.000 2.756 2.309 3.535 . 0 0 "[ . ]" 1
189 1 10 A H4' 1 10 A H8 5.000 . 5.000 4.452 4.414 4.534 . 0 0 "[ . ]" 1
190 1 10 A H4' 1 11 6IA H8 5.000 . 5.000 5.011 4.941 5.137 0.137 6 0 "[ . ]" 1
191 1 11 6IA H4' 1 11 6IA H8 5.000 . 5.000 3.990 3.974 4.015 . 0 0 "[ . ]" 1
192 1 11 6IA H4' 1 12 A H8 5.000 . 5.000 5.191 5.154 5.228 0.228 1 0 "[ . ]" 1
193 1 12 A H4' 1 12 A H8 5.000 . 5.000 4.379 4.356 4.408 . 0 0 "[ . ]" 1
194 1 12 A H4' 1 13 U H6 5.000 . 5.000 5.075 5.027 5.121 0.121 6 0 "[ . ]" 1
195 1 13 U H4' 1 13 U H6 5.000 . 5.000 4.027 4.009 4.045 . 0 0 "[ . ]" 1
196 1 13 U H4' 1 14 C H6 5.000 . 5.000 5.043 4.997 5.080 0.080 3 0 "[ . ]" 1
197 1 14 C H4' 1 14 C H6 5.000 . 5.000 4.048 4.032 4.088 . 0 0 "[ . ]" 1
198 1 14 C H4' 1 15 C H6 5.000 . 5.000 4.981 4.965 5.002 0.002 2 0 "[ . ]" 1
199 1 15 C H4' 1 15 C H6 5.000 . 5.000 4.024 4.012 4.045 . 0 0 "[ . ]" 1
200 1 15 C H4' 1 16 C H6 5.000 . 5.000 5.018 4.979 5.058 0.058 5 0 "[ . ]" 1
201 1 16 C H4' 1 16 C H6 5.000 . 5.000 3.977 3.951 4.001 . 0 0 "[ . ]" 1
202 1 16 C H4' 1 17 C H6 5.000 . 5.000 5.031 5.011 5.043 0.043 7 0 "[ . ]" 1
203 1 17 C H4' 1 17 C H6 5.000 . 5.000 4.086 4.061 4.107 . 0 0 "[ . ]" 1
204 1 2 G H5' 1 2 G H8 5.000 . 5.000 3.854 3.504 4.132 . 0 0 "[ . ]" 1
205 1 2 G H5'' 1 2 G H8 5.000 . 5.000 4.252 3.869 4.456 . 0 0 "[ . ]" 1
206 1 3 G H5' 1 3 G H8 5.000 . 5.000 3.684 3.547 3.858 . 0 0 "[ . ]" 1
207 1 3 G H5'' 1 3 G H8 5.000 . 5.000 3.562 3.458 3.757 . 0 0 "[ . ]" 1
208 1 4 G H5' 1 4 G H8 5.000 . 5.000 3.968 3.850 4.049 . 0 0 "[ . ]" 1
209 1 4 G H5'' 1 4 G H8 5.000 . 5.000 3.631 3.572 3.687 . 0 0 "[ . ]" 1
210 1 4 G H5' 1 5 A H8 6.000 . 6.000 6.001 5.970 6.022 0.022 4 0 "[ . ]" 1
211 1 4 G H5'' 1 5 A H8 5.000 . 5.000 4.586 4.522 4.630 . 0 0 "[ . ]" 1
212 1 5 A H5' 1 5 A H8 5.000 . 5.000 3.977 3.875 4.077 . 0 0 "[ . ]" 1
213 1 5 A H5'' 1 5 A H8 5.000 . 5.000 3.858 3.760 3.910 . 0 0 "[ . ]" 1
214 1 5 A H5' 1 6 C H6 6.000 . 6.000 5.990 5.933 6.014 0.014 7 0 "[ . ]" 1
215 1 5 A H5'' 1 6 C H6 5.000 . 5.000 4.593 4.477 4.665 . 0 0 "[ . ]" 1
216 1 6 C H5' 1 6 C H6 5.000 . 5.000 3.489 3.356 3.671 . 0 0 "[ . ]" 1
217 1 6 C H5'' 1 6 C H6 5.000 . 5.000 3.781 3.581 3.891 . 0 0 "[ . ]" 1
218 1 6 C H5' 1 7 U H6 6.000 . 6.000 5.944 5.857 5.977 . 0 0 "[ . ]" 1
219 1 6 C H5'' 1 7 U H6 6.000 . 6.000 4.844 4.351 5.121 . 0 0 "[ . ]" 1
220 1 7 U H5' 1 7 U H6 5.000 . 5.000 3.700 3.432 3.817 . 0 0 "[ . ]" 1
221 1 7 U H5'' 1 7 U H6 5.000 . 5.000 3.840 3.678 3.995 . 0 0 "[ . ]" 1
222 1 7 U H5' 1 8 G H8 6.000 . 6.000 6.120 6.081 6.181 0.181 3 0 "[ . ]" 1
223 1 7 U H5'' 1 8 G H8 6.000 . 6.000 4.469 4.379 4.577 . 0 0 "[ . ]" 1
224 1 8 G H5' 1 8 G H8 5.000 . 5.000 4.173 4.107 4.217 . 0 0 "[ . ]" 1
225 1 8 G H5'' 1 8 G H8 5.000 . 5.000 3.775 3.570 3.940 . 0 0 "[ . ]" 1
226 1 8 G H5' 1 9 U H6 6.000 . 6.000 5.179 4.543 5.946 . 0 0 "[ . ]" 1
227 1 8 G H5'' 1 9 U H6 6.000 . 6.000 5.416 4.821 6.073 0.073 4 0 "[ . ]" 1
228 1 9 U H5' 1 9 U H6 6.000 . 6.000 3.135 2.260 4.004 . 0 0 "[ . ]" 1
229 1 9 U H5'' 1 9 U H6 6.000 . 6.000 3.320 2.331 4.020 . 0 0 "[ . ]" 1
230 1 9 U H5' 1 10 A H8 6.000 . 6.000 3.800 2.376 5.931 . 0 0 "[ . ]" 1
231 1 9 U H5'' 1 10 A H8 6.000 . 6.000 3.924 2.548 5.622 . 0 0 "[ . ]" 1
232 1 10 A H5' 1 10 A H8 6.000 2.800 6.000 4.569 4.339 4.728 . 0 0 "[ . ]" 1
233 1 10 A H5'' 1 10 A H8 6.000 . 6.000 3.086 2.759 3.431 . 0 0 "[ . ]" 1
234 1 10 A H5' 1 11 6IA H8 6.000 . 6.000 5.047 4.535 5.533 . 0 0 "[ . ]" 1
235 1 10 A H5'' 1 11 6IA H8 6.000 . 6.000 4.991 4.507 5.850 . 0 0 "[ . ]" 1
236 1 11 6IA H5' 1 11 6IA H8 6.000 . 6.000 3.489 3.458 3.513 . 0 0 "[ . ]" 1
237 1 11 6IA H5'' 1 11 6IA H8 6.000 . 6.000 3.350 3.316 3.432 . 0 0 "[ . ]" 1
238 1 11 6IA H5' 1 12 A H8 6.000 . 6.000 6.066 5.938 6.114 0.114 7 0 "[ . ]" 1
239 1 11 6IA H5'' 1 12 A H8 5.000 . 5.000 4.913 4.866 4.998 . 0 0 "[ . ]" 1
240 1 12 A H5' 1 12 A H8 6.000 . 6.000 4.351 4.235 4.500 . 0 0 "[ . ]" 1
241 1 12 A H5'' 1 12 A H8 5.000 . 5.000 3.900 3.809 3.966 . 0 0 "[ . ]" 1
242 1 12 A H5' 1 13 U H6 6.000 . 6.000 5.948 5.855 6.011 0.011 8 0 "[ . ]" 1
243 1 12 A H5'' 1 13 U H6 5.000 . 5.000 4.536 4.416 4.620 . 0 0 "[ . ]" 1
244 1 13 U H5' 1 13 U H6 5.000 . 5.000 3.871 3.780 3.954 . 0 0 "[ . ]" 1
245 1 13 U H5'' 1 13 U H6 5.000 . 5.000 3.726 3.628 3.818 . 0 0 "[ . ]" 1
246 1 13 U H5' 1 14 C H6 6.000 . 6.000 6.054 5.963 6.096 0.096 8 0 "[ . ]" 1
247 1 13 U H5'' 1 14 C H6 6.000 . 6.000 4.668 4.536 4.748 . 0 0 "[ . ]" 1
248 1 14 C H5' 1 14 C H6 5.000 . 5.000 3.905 3.861 3.942 . 0 0 "[ . ]" 1
249 1 14 C H5'' 1 14 C H6 5.000 . 5.000 3.759 3.679 3.948 . 0 0 "[ . ]" 1
250 1 14 C H5' 1 15 C H6 6.000 . 6.000 5.982 5.964 5.994 . 0 0 "[ . ]" 1
251 1 14 C H5'' 1 15 C H6 5.000 . 5.000 4.588 4.556 4.628 . 0 0 "[ . ]" 1
252 1 15 C H5' 1 15 C H6 5.000 . 5.000 3.831 3.778 3.873 . 0 0 "[ . ]" 1
253 1 15 C H5'' 1 15 C H6 5.000 . 5.000 3.705 3.641 3.822 . 0 0 "[ . ]" 1
254 1 16 C H5' 1 16 C H6 5.000 . 5.000 3.284 3.219 3.385 . 0 0 "[ . ]" 1
255 1 16 C H5'' 1 16 C H6 5.000 . 5.000 3.960 3.934 4.012 . 0 0 "[ . ]" 1
256 1 16 C H5' 1 17 C H6 6.000 . 6.000 5.880 5.857 5.930 . 0 0 "[ . ]" 1
257 1 16 C H5'' 1 17 C H6 5.000 . 5.000 5.109 5.076 5.130 0.130 8 0 "[ . ]" 1
258 1 17 C H5' 1 17 C H6 5.000 . 5.000 3.985 3.908 4.027 . 0 0 "[ . ]" 1
259 1 17 C H5'' 1 17 C H6 5.000 . 5.000 3.823 3.715 3.943 . 0 0 "[ . ]" 1
260 1 7 U H1' 1 7 U H5' 7.000 . 7.000 4.958 4.903 5.029 . 0 0 "[ . ]" 1
261 1 7 U H1' 1 7 U H5'' 7.000 . 7.000 5.131 5.112 5.168 . 0 0 "[ . ]" 1
262 1 12 A H1' 1 12 A H5' 6.000 . 6.000 5.028 4.989 5.068 . 0 0 "[ . ]" 1
263 1 12 A H1' 1 12 A H5'' 6.000 . 6.000 5.073 5.026 5.125 . 0 0 "[ . ]" 1
264 1 11 6IA H121 1 12 A H2 7.000 . 7.000 5.728 5.176 6.148 . 0 0 "[ . ]" 1
265 1 11 6IA H122 1 12 A H2 7.000 . 7.000 6.077 5.314 6.719 . 0 0 "[ . ]" 1
266 1 11 6IA H121 1 11 6IA H2 7.000 . 7.000 6.153 5.789 6.392 . 0 0 "[ . ]" 1
267 1 11 6IA H122 1 11 6IA H2 7.000 . 7.000 5.819 5.739 5.916 . 0 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 3
_Distance_constraint_stats_list.Viol_count 15
_Distance_constraint_stats_list.Viol_total 11.127
_Distance_constraint_stats_list.Viol_max 0.188
_Distance_constraint_stats_list.Viol_rms 0.0676
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0580
_Distance_constraint_stats_list.Viol_average_violations_only 0.0927
_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 6 C 1.391 0.188 1 0 "[ . ]"
1 12 A 1.391 0.188 1 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 6 C O2 1 12 A N1 5.000 3.500 5.000 3.388 3.312 3.518 0.188 1 0 "[ . ]" 2
2 1 6 C N3 1 12 A N6 5.000 3.500 5.000 3.440 3.320 3.498 0.180 6 0 "[ . ]" 2
3 1 6 C O2 1 12 A N6 5.000 3.500 5.000 3.681 3.507 3.843 . 0 0 "[ . ]" 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 28
_Distance_constraint_stats_list.Viol_count 113
_Distance_constraint_stats_list.Viol_total 146.794
_Distance_constraint_stats_list.Viol_max 0.394
_Distance_constraint_stats_list.Viol_rms 0.1111
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0819
_Distance_constraint_stats_list.Viol_average_violations_only 0.1624
_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 4.380 0.368 6 0 "[ . ]"
1 2 G 2.115 0.231 5 0 "[ . ]"
1 3 G 6.478 0.355 3 0 "[ . ]"
1 4 G 5.365 0.394 6 0 "[ . ]"
1 5 A 0.011 0.011 5 0 "[ . ]"
1 13 U 0.011 0.011 5 0 "[ . ]"
1 14 C 5.365 0.394 6 0 "[ . ]"
1 15 C 6.478 0.355 3 0 "[ . ]"
1 16 C 2.115 0.231 5 0 "[ . ]"
1 17 C 4.380 0.368 6 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 2.710 2.536 2.768 0.368 6 0 "[ . ]" 3
2 1 1 G O6 1 17 C N4 2.900 2.600 3.500 3.677 3.523 3.727 0.227 6 0 "[ . ]" 3
3 1 1 G H1 1 17 C N3 2.000 . 2.400 2.045 2.035 2.059 . 0 0 "[ . ]" 3
4 1 1 G N1 1 17 C N3 2.900 2.600 3.500 2.884 2.866 2.920 . 0 0 "[ . ]" 3
5 1 1 G H21 1 17 C O2 2.000 . 2.400 1.885 1.799 1.928 0.001 5 0 "[ . ]" 3
6 1 1 G N2 1 17 C O2 2.900 2.600 3.500 2.540 2.527 2.556 0.073 4 0 "[ . ]" 3
7 1 2 G O6 1 16 C H41 2.000 . 2.400 1.645 1.569 1.679 0.231 5 0 "[ . ]" 3
8 1 2 G O6 1 16 C N4 2.900 2.600 3.500 2.647 2.565 2.683 0.035 5 0 "[ . ]" 3
9 1 2 G H1 1 16 C N3 2.000 . 2.400 1.735 1.707 1.755 0.093 5 0 "[ . ]" 3
10 1 2 G N1 1 16 C N3 2.900 2.600 3.500 2.740 2.714 2.757 . 0 0 "[ . ]" 3
11 1 2 G H21 1 16 C O2 2.000 . 2.400 1.765 1.724 1.841 0.076 2 0 "[ . ]" 3
12 1 2 G N2 1 16 C O2 2.900 2.600 3.500 2.749 2.714 2.823 . 0 0 "[ . ]" 3
13 1 3 G O6 1 15 C H41 2.000 . 2.400 1.569 1.545 1.592 0.255 4 0 "[ . ]" 3
14 1 3 G O6 1 15 C N4 2.900 2.600 3.500 2.466 2.446 2.491 0.154 4 0 "[ . ]" 3
15 1 3 G H1 1 15 C N3 2.000 . 2.400 2.053 2.005 2.073 . 0 0 "[ . ]" 3
16 1 3 G N1 1 15 C N3 2.900 2.600 3.500 3.030 2.994 3.047 . 0 0 "[ . ]" 3
17 1 3 G H21 1 15 C O2 2.000 . 2.400 2.714 2.594 2.755 0.355 3 0 "[ . ]" 3
18 1 3 G N2 1 15 C O2 2.900 2.600 3.500 3.631 3.533 3.665 0.165 3 0 "[ . ]" 3
19 1 4 G O6 1 14 C H41 2.000 . 2.400 1.669 1.631 1.763 0.169 1 0 "[ . ]" 3
20 1 4 G O6 1 14 C N4 2.900 2.600 3.500 2.574 2.533 2.678 0.067 1 0 "[ . ]" 3
21 1 4 G H1 1 14 C N3 2.000 . 2.400 2.138 2.120 2.175 . 0 0 "[ . ]" 3
22 1 4 G N1 1 14 C N3 2.900 2.600 3.500 3.112 3.095 3.145 . 0 0 "[ . ]" 3
23 1 4 G H21 1 14 C O2 2.000 . 2.400 2.743 2.659 2.794 0.394 6 0 "[ . ]" 3
24 1 4 G N2 1 14 C O2 2.900 2.600 3.500 3.662 3.580 3.710 0.210 6 0 "[ . ]" 3
25 1 5 A H61 1 13 U O4 2.000 . 2.400 2.122 1.898 2.292 . 0 0 "[ . ]" 3
26 1 5 A N6 1 13 U O4 2.900 2.600 3.500 3.049 2.800 3.239 . 0 0 "[ . ]" 3
27 1 5 A N1 1 13 U H3 2.000 . 2.400 2.158 2.047 2.411 0.011 5 0 "[ . ]" 3
28 1 5 A N1 1 13 U N3 2.900 2.600 3.500 3.148 3.031 3.361 . 0 0 "[ . ]" 3
stop_
save_
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