NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
384781 |
1kpd   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kpd
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 275
_Distance_constraint_stats_list.Viol_count 26
_Distance_constraint_stats_list.Viol_total 0.910
_Distance_constraint_stats_list.Viol_max 0.201
_Distance_constraint_stats_list.Viol_rms 0.0169
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0033
_Distance_constraint_stats_list.Viol_average_violations_only 0.0350
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 G 0.000 0.000 . 0 "[ ]"
1 2 G 0.083 0.063 1 0 "[ ]"
1 3 C 0.083 0.063 1 0 "[ ]"
1 4 G 0.042 0.042 1 0 "[ ]"
1 5 C 0.045 0.042 1 0 "[ ]"
1 6 A 0.004 0.004 1 0 "[ ]"
1 7 G 0.000 0.000 . 0 "[ ]"
1 8 U 0.000 0.000 . 0 "[ ]"
1 9 G 0.000 0.000 . 0 "[ ]"
1 10 G 0.000 0.000 . 0 "[ ]"
1 11 G 0.000 0.000 . 0 "[ ]"
1 12 C 0.008 0.008 1 0 "[ ]"
1 13 U 0.031 0.023 1 0 "[ ]"
1 14 A 0.041 0.023 1 0 "[ ]"
1 15 G 0.028 0.019 1 0 "[ ]"
1 16 C 0.032 0.022 1 0 "[ ]"
1 17 G 0.036 0.022 1 0 "[ ]"
1 18 C 0.013 0.013 1 0 "[ ]"
1 19 C 0.000 0.000 . 0 "[ ]"
1 20 A 0.065 0.060 1 0 "[ ]"
1 21 C 0.469 0.201 1 0 "[ ]"
1 22 U 0.379 0.201 1 0 "[ ]"
1 23 C 0.015 0.015 1 0 "[ ]"
1 24 A 0.000 0.000 . 0 "[ ]"
1 25 A 0.091 0.091 1 0 "[ ]"
1 26 A 0.125 0.091 1 0 "[ ]"
1 27 G 0.004 0.004 1 0 "[ ]"
1 28 G 0.004 0.004 1 0 "[ ]"
1 29 C 0.009 0.009 1 0 "[ ]"
1 30 C 0.018 0.009 1 0 "[ ]"
1 31 C 0.009 0.009 1 0 "[ ]"
1 32 G 0.048 0.048 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 1 G H1' 1 1 G H2' 1.800 . 3.000 2.752 2.752 2.752 . 0 0 "[ ]" 1
2 1 1 G H1' 1 1 G H4' 2.000 . 4.000 3.392 3.392 3.392 . 0 0 "[ ]" 1
3 1 1 G H1' 1 1 G H8 2.000 . 4.000 3.657 3.657 3.657 . 0 0 "[ ]" 1
4 1 1 G H2' 1 1 G H8 2.500 2.500 5.000 4.269 4.269 4.269 . 0 0 "[ ]" 1
5 1 1 G H3' 1 1 G H8 2.000 . 4.000 3.299 3.299 3.299 . 0 0 "[ ]" 1
6 1 1 G H1' 1 2 G H8 2.000 . 5.000 4.694 4.694 4.694 . 0 0 "[ ]" 1
7 1 1 G H2' 1 2 G H8 1.800 . 3.200 2.065 2.065 2.065 . 0 0 "[ ]" 1
8 1 1 G H3' 1 2 G H8 2.000 . 4.000 3.362 3.362 3.362 . 0 0 "[ ]" 1
9 1 1 G H8 1 2 G H8 3.000 3.000 6.000 5.464 5.464 5.464 . 0 0 "[ ]" 1
10 1 1 G H1 1 2 G H1 3.200 3.200 4.500 4.015 4.015 4.015 . 0 0 "[ ]" 1
11 1 1 G H1' 1 20 A H2 2.500 2.500 5.000 3.629 3.629 3.629 . 0 0 "[ ]" 1
12 1 2 G H1' 1 2 G H2' 1.800 . 3.000 2.749 2.749 2.749 . 0 0 "[ ]" 1
13 1 2 G H1' 1 2 G H4' 2.000 . 4.000 3.362 3.362 3.362 . 0 0 "[ ]" 1
14 1 2 G H1' 1 2 G H8 2.000 . 4.000 3.749 3.749 3.749 . 0 0 "[ ]" 1
15 1 2 G H2' 1 2 G H8 2.500 2.500 5.000 4.070 4.070 4.070 . 0 0 "[ ]" 1
16 1 2 G H3' 1 2 G H8 2.000 . 4.000 2.996 2.996 2.996 . 0 0 "[ ]" 1
17 1 2 G H1' 1 3 C H6 2.000 . 5.000 4.587 4.587 4.587 . 0 0 "[ ]" 1
18 1 2 G H2' 1 3 C H6 1.800 . 3.200 1.902 1.902 1.902 . 0 0 "[ ]" 1
19 1 2 G H3' 1 3 C H6 2.000 . 4.000 3.315 3.315 3.315 . 0 0 "[ ]" 1
20 1 2 G H8 1 3 C H5 2.000 . 4.000 4.004 4.004 4.004 0.004 1 0 "[ ]" 1
21 1 2 G H1' 1 3 C H5 2.500 2.500 5.000 5.063 5.063 5.063 0.063 1 0 "[ ]" 1
22 1 2 G H2' 1 3 C H5 2.000 . 4.000 3.031 3.031 3.031 . 0 0 "[ ]" 1
23 1 2 G H3' 1 3 C H5 2.500 2.500 5.000 3.119 3.119 3.119 . 0 0 "[ ]" 1
24 1 2 G H1 1 17 G H1 3.200 3.200 4.500 3.358 3.358 3.358 . 0 0 "[ ]" 1
25 1 3 C H1' 1 3 C H2' 1.800 . 3.000 2.756 2.756 2.756 . 0 0 "[ ]" 1
26 1 3 C H1' 1 3 C H4' 2.000 . 4.000 3.380 3.380 3.380 . 0 0 "[ ]" 1
27 1 3 C H1' 1 3 C H6 2.000 . 4.000 3.607 3.607 3.607 . 0 0 "[ ]" 1
28 1 3 C H2' 1 3 C H6 2.500 2.500 5.000 3.781 3.781 3.781 . 0 0 "[ ]" 1
29 1 3 C H3' 1 3 C H6 2.000 . 4.000 2.563 2.563 2.563 . 0 0 "[ ]" 1
30 1 3 C H1' 1 4 G H8 2.000 . 5.000 4.796 4.796 4.796 . 0 0 "[ ]" 1
31 1 3 C H2' 1 4 G H8 1.800 . 3.200 2.159 2.159 2.159 . 0 0 "[ ]" 1
32 1 3 C H3' 1 4 G H8 2.000 . 4.000 3.500 3.500 3.500 . 0 0 "[ ]" 1
33 1 3 C H5 1 4 G H8 3.000 3.000 6.000 5.895 5.895 5.895 . 0 0 "[ ]" 1
34 1 4 G H1' 1 4 G H2' 1.800 . 3.000 2.769 2.769 2.769 . 0 0 "[ ]" 1
35 1 4 G H1' 1 4 G H4' 2.000 . 4.000 3.305 3.305 3.305 . 0 0 "[ ]" 1
36 1 4 G H1' 1 4 G H8 2.000 . 4.000 3.825 3.825 3.825 . 0 0 "[ ]" 1
37 1 4 G H2' 1 4 G H8 2.500 2.500 5.000 3.821 3.821 3.821 . 0 0 "[ ]" 1
38 1 4 G H3' 1 4 G H8 2.000 . 4.000 2.724 2.724 2.724 . 0 0 "[ ]" 1
39 1 4 G H1' 1 5 C H6 2.000 . 5.000 5.042 5.042 5.042 0.042 1 0 "[ ]" 1
40 1 4 G H2' 1 5 C H6 1.800 . 3.200 2.282 2.282 2.282 . 0 0 "[ ]" 1
41 1 4 G H3' 1 5 C H6 2.000 . 4.000 3.267 3.267 3.267 . 0 0 "[ ]" 1
42 1 4 G H2' 1 5 C H5 2.000 . 4.000 3.315 3.315 3.315 . 0 0 "[ ]" 1
43 1 4 G H1 1 15 G H1 3.200 3.200 4.500 3.396 3.396 3.396 . 0 0 "[ ]" 1
44 1 4 G H1 1 17 G H1 3.200 3.200 4.500 4.164 4.164 4.164 . 0 0 "[ ]" 1
45 1 5 C H1' 1 5 C H2' 1.800 . 3.500 2.770 2.770 2.770 . 0 0 "[ ]" 1
46 1 5 C H1' 1 5 C H4' 2.000 . 4.000 3.342 3.342 3.342 . 0 0 "[ ]" 1
47 1 5 C H1' 1 5 C H6 2.000 . 4.000 3.675 3.675 3.675 . 0 0 "[ ]" 1
48 1 5 C H2' 1 5 C H6 2.500 2.500 5.000 3.531 3.531 3.531 . 0 0 "[ ]" 1
49 1 5 C H3' 1 5 C H6 2.000 . 4.000 2.290 2.290 2.290 . 0 0 "[ ]" 1
50 1 5 C H1' 1 6 A H8 3.000 3.000 6.000 6.004 6.004 6.004 0.004 1 0 "[ ]" 1
51 1 5 C H2' 1 6 A H8 2.000 . 4.000 3.295 3.295 3.295 . 0 0 "[ ]" 1
52 1 6 A H1' 1 6 A H2' 1.800 . 3.500 2.755 2.755 2.755 . 0 0 "[ ]" 1
53 1 6 A H1' 1 6 A H4' 2.000 . 4.000 3.376 3.376 3.376 . 0 0 "[ ]" 1
54 1 6 A H1' 1 6 A H8 2.000 . 4.000 3.621 3.621 3.621 . 0 0 "[ ]" 1
55 1 6 A H2' 1 6 A H8 2.500 2.500 5.000 4.334 4.334 4.334 . 0 0 "[ ]" 1
56 1 6 A H3' 1 6 A H8 2.000 . 4.000 3.423 3.423 3.423 . 0 0 "[ ]" 1
57 1 6 A H2' 1 7 G H8 2.000 . 4.000 2.101 2.101 2.101 . 0 0 "[ ]" 1
58 1 6 A H3' 1 7 G H8 3.000 3.000 6.000 3.183 3.183 3.183 . 0 0 "[ ]" 1
59 1 6 A H2 1 7 G H1' 2.500 2.500 5.000 3.602 3.602 3.602 . 0 0 "[ ]" 1
60 1 7 G H1' 1 7 G H2' 2.000 . 4.000 2.760 2.760 2.760 . 0 0 "[ ]" 1
61 1 7 G H1' 1 7 G H8 2.000 . 4.000 3.752 3.752 3.752 . 0 0 "[ ]" 1
62 1 7 G H2' 1 7 G H8 2.500 2.500 5.000 4.070 4.070 4.070 . 0 0 "[ ]" 1
63 1 7 G H3' 1 7 G H8 2.000 . 4.000 3.010 3.010 3.010 . 0 0 "[ ]" 1
64 1 8 U H1' 1 8 U H6 2.000 . 4.000 3.648 3.648 3.648 . 0 0 "[ ]" 1
65 1 8 U H2' 1 8 U H6 2.000 . 4.000 3.457 3.457 3.457 . 0 0 "[ ]" 1
66 1 8 U H3' 1 8 U H6 2.000 . 4.000 2.756 2.756 2.756 . 0 0 "[ ]" 1
67 1 9 G H1' 1 9 G H2' 1.800 . 3.000 2.750 2.750 2.750 . 0 0 "[ ]" 1
68 1 9 G H1' 1 9 G H4' 2.000 . 4.000 3.394 3.394 3.394 . 0 0 "[ ]" 1
69 1 9 G H1' 1 9 G H8 2.000 . 4.000 3.746 3.746 3.746 . 0 0 "[ ]" 1
70 1 9 G H2' 1 9 G H8 2.500 2.500 5.000 4.085 4.085 4.085 . 0 0 "[ ]" 1
71 1 9 G H3' 1 9 G H8 2.000 . 4.000 2.973 2.973 2.973 . 0 0 "[ ]" 1
72 1 9 G H1' 1 10 G H8 2.000 . 5.000 4.531 4.531 4.531 . 0 0 "[ ]" 1
73 1 9 G H2' 1 10 G H8 1.800 . 3.200 1.998 1.998 1.998 . 0 0 "[ ]" 1
74 1 9 G H3' 1 10 G H8 2.000 . 4.000 3.241 3.241 3.241 . 0 0 "[ ]" 1
75 1 9 G H1 1 10 G H1 3.200 3.200 4.500 3.751 3.751 3.751 . 0 0 "[ ]" 1
76 1 9 G H8 1 10 G H8 3.000 3.000 6.000 4.888 4.888 4.888 . 0 0 "[ ]" 1
77 1 10 G H1' 1 10 G H2' 1.800 . 3.000 2.765 2.765 2.765 . 0 0 "[ ]" 1
78 1 10 G H1' 1 10 G H4' 2.000 . 4.000 3.298 3.298 3.298 . 0 0 "[ ]" 1
79 1 10 G H1' 1 10 G H8 2.000 . 4.000 3.774 3.774 3.774 . 0 0 "[ ]" 1
80 1 10 G H2' 1 10 G H8 2.500 2.500 5.000 4.002 4.002 4.002 . 0 0 "[ ]" 1
81 1 10 G H3' 1 10 G H8 2.000 . 4.000 2.909 2.909 2.909 . 0 0 "[ ]" 1
82 1 10 G H1' 1 11 G H8 2.000 . 5.000 4.603 4.603 4.603 . 0 0 "[ ]" 1
83 1 10 G H2' 1 11 G H8 1.800 . 3.200 2.026 2.026 2.026 . 0 0 "[ ]" 1
84 1 10 G H3' 1 11 G H8 2.000 . 4.000 3.237 3.237 3.237 . 0 0 "[ ]" 1
85 1 10 G H8 1 11 G H8 2.500 2.500 5.500 4.763 4.763 4.763 . 0 0 "[ ]" 1
86 1 10 G H1 1 11 G H1 3.200 3.200 4.500 3.705 3.705 3.705 . 0 0 "[ ]" 1
87 1 11 G H1' 1 11 G H2' 1.800 . 3.000 2.768 2.768 2.768 . 0 0 "[ ]" 1
88 1 11 G H1' 1 11 G H4' 2.000 . 4.000 3.288 3.288 3.288 . 0 0 "[ ]" 1
89 1 11 G H1' 1 11 G H8 2.000 . 4.000 3.776 3.776 3.776 . 0 0 "[ ]" 1
90 1 11 G H2' 1 11 G H8 2.500 2.500 5.000 4.001 4.001 4.001 . 0 0 "[ ]" 1
91 1 11 G H3' 1 11 G H8 2.000 . 4.000 2.901 2.901 2.901 . 0 0 "[ ]" 1
92 1 11 G H1' 1 12 C H6 2.000 . 5.000 4.843 4.843 4.843 . 0 0 "[ ]" 1
93 1 11 G H2' 1 12 C H6 1.800 . 3.200 2.215 2.215 2.215 . 0 0 "[ ]" 1
94 1 11 G H3' 1 12 C H6 2.000 . 4.000 3.275 3.275 3.275 . 0 0 "[ ]" 1
95 1 11 G H8 1 12 C H6 3.000 3.000 6.000 4.905 4.905 4.905 . 0 0 "[ ]" 1
96 1 11 G H1 1 28 G H1 3.200 3.200 4.500 3.729 3.729 3.729 . 0 0 "[ ]" 1
97 1 12 C H1' 1 12 C H2' 1.800 . 3.000 2.777 2.777 2.777 . 0 0 "[ ]" 1
98 1 12 C H1' 1 12 C H4' 2.000 . 4.000 3.255 3.255 3.255 . 0 0 "[ ]" 1
99 1 12 C H1' 1 12 C H6 2.000 . 4.000 3.593 3.593 3.593 . 0 0 "[ ]" 1
100 1 12 C H2' 1 12 C H6 2.500 2.500 5.000 3.841 3.841 3.841 . 0 0 "[ ]" 1
101 1 12 C H3' 1 12 C H6 2.000 . 4.000 2.730 2.730 2.730 . 0 0 "[ ]" 1
102 1 12 C H1' 1 13 U H6 2.000 . 5.000 5.008 5.008 5.008 0.008 1 0 "[ ]" 1
103 1 12 C H2' 1 13 U H6 1.800 . 3.200 2.275 2.275 2.275 . 0 0 "[ ]" 1
104 1 12 C H3' 1 13 U H6 2.000 . 4.000 3.230 3.230 3.230 . 0 0 "[ ]" 1
105 1 13 U H1' 1 13 U H2' 1.800 . 3.000 2.766 2.766 2.766 . 0 0 "[ ]" 1
106 1 13 U H1' 1 13 U H4' 2.000 . 4.000 3.293 3.293 3.293 . 0 0 "[ ]" 1
107 1 13 U H1' 1 13 U H6 2.500 2.500 5.000 3.653 3.653 3.653 . 0 0 "[ ]" 1
108 1 13 U H2' 1 13 U H6 2.500 2.500 5.000 3.620 3.620 3.620 . 0 0 "[ ]" 1
109 1 13 U H3' 1 13 U H6 2.000 . 4.000 2.372 2.372 2.372 . 0 0 "[ ]" 1
110 1 13 U H1' 1 14 A H8 2.000 . 5.000 5.023 5.023 5.023 0.023 1 0 "[ ]" 1
111 1 13 U H2' 1 14 A H8 1.800 . 3.800 2.371 2.371 2.371 . 0 0 "[ ]" 1
112 1 13 U H3' 1 14 A H8 2.000 . 5.000 2.661 2.661 2.661 . 0 0 "[ ]" 1
113 1 13 U H6 1 14 A H8 3.000 3.000 6.500 4.248 4.248 4.248 . 0 0 "[ ]" 1
114 1 14 A H1' 1 14 A H2' 1.800 . 3.000 2.774 2.774 2.774 . 0 0 "[ ]" 1
115 1 14 A H1' 1 14 A H4' 2.000 . 4.000 3.290 3.290 3.290 . 0 0 "[ ]" 1
116 1 14 A H1' 1 14 A H8 2.000 . 4.000 3.621 3.621 3.621 . 0 0 "[ ]" 1
117 1 14 A H2' 1 14 A H8 2.500 2.500 5.000 4.308 4.308 4.308 . 0 0 "[ ]" 1
118 1 14 A H3' 1 14 A H8 2.000 . 4.000 3.510 3.510 3.510 . 0 0 "[ ]" 1
119 1 14 A H1' 1 15 G H8 2.000 . 5.000 5.019 5.019 5.019 0.019 1 0 "[ ]" 1
120 1 14 A H2' 1 15 G H8 1.800 . 3.800 2.278 2.278 2.278 . 0 0 "[ ]" 1
121 1 14 A H3' 1 15 G H8 2.000 . 4.500 3.550 3.550 3.550 . 0 0 "[ ]" 1
122 1 14 A H2 1 15 G H1' 2.000 . 5.000 2.651 2.651 2.651 . 0 0 "[ ]" 1
123 1 15 G H1' 1 15 G H2' 1.800 . 3.500 2.748 2.748 2.748 . 0 0 "[ ]" 1
124 1 15 G H1' 1 15 G H4' 2.000 . 4.000 3.421 3.421 3.421 . 0 0 "[ ]" 1
125 1 15 G H1' 1 15 G H8 2.000 . 4.000 3.743 3.743 3.743 . 0 0 "[ ]" 1
126 1 15 G H2' 1 15 G H8 2.500 2.500 5.000 4.094 4.094 4.094 . 0 0 "[ ]" 1
127 1 15 G H3' 1 15 G H8 2.000 . 4.000 2.985 2.985 2.985 . 0 0 "[ ]" 1
128 1 15 G H1' 1 16 C H6 2.000 . 5.000 5.008 5.008 5.008 0.008 1 0 "[ ]" 1
129 1 15 G H2' 1 16 C H6 1.800 . 3.800 2.291 2.291 2.291 . 0 0 "[ ]" 1
130 1 15 G H3' 1 16 C H6 2.000 . 4.000 3.284 3.284 3.284 . 0 0 "[ ]" 1
131 1 15 G H8 1 16 C H5 2.000 . 4.500 4.502 4.502 4.502 0.002 1 0 "[ ]" 1
132 1 15 G H2' 1 16 C H5 2.500 2.500 5.000 3.582 3.582 3.582 . 0 0 "[ ]" 1
133 1 16 C H1' 1 16 C H2' 1.800 . 3.000 2.761 2.761 2.761 . 0 0 "[ ]" 1
134 1 16 C H1' 1 16 C H4' 2.000 . 4.000 3.361 3.361 3.361 . 0 0 "[ ]" 1
135 1 16 C H1' 1 16 C H6 2.000 . 4.000 3.649 3.649 3.649 . 0 0 "[ ]" 1
136 1 16 C H2' 1 16 C H6 2.500 2.500 5.000 3.651 3.651 3.651 . 0 0 "[ ]" 1
137 1 16 C H3' 1 16 C H6 2.000 . 4.000 2.405 2.405 2.405 . 0 0 "[ ]" 1
138 1 16 C H1' 1 17 G H8 2.000 . 5.000 4.730 4.730 4.730 . 0 0 "[ ]" 1
139 1 16 C H2' 1 17 G H8 1.800 . 3.200 2.057 2.057 2.057 . 0 0 "[ ]" 1
140 1 16 C H3' 1 17 G H8 2.000 . 4.000 3.521 3.521 3.521 . 0 0 "[ ]" 1
141 1 16 C H6 1 17 G H8 2.500 2.500 5.000 5.022 5.022 5.022 0.022 1 0 "[ ]" 1
142 1 17 G H1' 1 17 G H2' 1.800 . 3.000 2.760 2.760 2.760 . 0 0 "[ ]" 1
143 1 17 G H1' 1 17 G H4' 2.000 . 4.000 3.349 3.349 3.349 . 0 0 "[ ]" 1
144 1 17 G H1' 1 17 G H8 2.000 . 4.000 3.814 3.814 3.814 . 0 0 "[ ]" 1
145 1 17 G H2' 1 17 G H8 2.500 2.500 5.000 3.890 3.890 3.890 . 0 0 "[ ]" 1
146 1 17 G H3' 1 17 G H8 2.000 . 4.000 2.723 2.723 2.723 . 0 0 "[ ]" 1
147 1 17 G H1' 1 18 C H6 2.000 . 5.000 5.013 5.013 5.013 0.013 1 0 "[ ]" 1
148 1 17 G H2' 1 18 C H6 1.800 . 3.200 2.288 2.288 2.288 . 0 0 "[ ]" 1
149 1 17 G H3' 1 18 C H6 2.000 . 4.000 2.915 2.915 2.915 . 0 0 "[ ]" 1
150 1 17 G H2' 1 18 C H5 2.000 . 4.000 3.462 3.462 3.462 . 0 0 "[ ]" 1
151 1 17 G H8 1 18 C H5 2.500 2.500 5.000 3.552 3.552 3.552 . 0 0 "[ ]" 1
152 1 18 C H1' 1 18 C H2' 1.800 . 3.000 2.763 2.763 2.763 . 0 0 "[ ]" 1
153 1 18 C H1' 1 18 C H4' 2.000 . 4.000 3.335 3.335 3.335 . 0 0 "[ ]" 1
154 1 18 C H1' 1 18 C H6 2.000 . 4.000 3.628 3.628 3.628 . 0 0 "[ ]" 1
155 1 18 C H2' 1 18 C H6 2.500 2.500 5.000 3.724 3.724 3.724 . 0 0 "[ ]" 1
156 1 18 C H3' 1 18 C H6 2.000 . 4.000 2.526 2.526 2.526 . 0 0 "[ ]" 1
157 1 18 C H1' 1 19 C H6 2.000 . 5.000 4.938 4.938 4.938 . 0 0 "[ ]" 1
158 1 18 C H2' 1 19 C H6 1.800 . 3.200 2.189 2.189 2.189 . 0 0 "[ ]" 1
159 1 18 C H3' 1 19 C H6 2.000 . 4.000 3.345 3.345 3.345 . 0 0 "[ ]" 1
160 1 18 C H5 1 19 C H5 2.500 2.500 5.000 4.789 4.789 4.789 . 0 0 "[ ]" 1
161 1 19 C H1' 1 19 C H2' 1.800 . 3.000 2.747 2.747 2.747 . 0 0 "[ ]" 1
162 1 19 C H1' 1 19 C H4' 2.000 . 4.000 3.411 3.411 3.411 . 0 0 "[ ]" 1
163 1 19 C H1' 1 19 C H6 2.000 . 4.000 3.651 3.651 3.651 . 0 0 "[ ]" 1
164 1 19 C H2' 1 19 C H6 2.500 2.500 5.000 3.680 3.680 3.680 . 0 0 "[ ]" 1
165 1 19 C H3' 1 19 C H6 2.000 . 4.000 2.370 2.370 2.370 . 0 0 "[ ]" 1
166 1 19 C H1' 1 20 A H8 2.000 . 5.000 4.681 4.681 4.681 . 0 0 "[ ]" 1
167 1 19 C H2' 1 20 A H8 1.800 . 3.200 2.160 2.160 2.160 . 0 0 "[ ]" 1
168 1 19 C H3' 1 20 A H8 2.000 . 5.000 3.969 3.969 3.969 . 0 0 "[ ]" 1
169 1 20 A H1' 1 20 A H2' 1.800 . 3.000 2.740 2.740 2.740 . 0 0 "[ ]" 1
170 1 20 A H1' 1 20 A H4' 2.000 . 4.000 3.387 3.387 3.387 . 0 0 "[ ]" 1
171 1 20 A H1' 1 20 A H8 2.000 . 4.000 3.687 3.687 3.687 . 0 0 "[ ]" 1
172 1 20 A H2' 1 20 A H8 2.500 2.500 5.000 4.225 4.225 4.225 . 0 0 "[ ]" 1
173 1 20 A H3' 1 20 A H8 1.800 . 3.200 3.205 3.205 3.205 0.005 1 0 "[ ]" 1
174 1 20 A H1' 1 20 A H2 3.000 3.000 6.000 4.846 4.846 4.846 . 0 0 "[ ]" 1
175 1 20 A H1' 1 21 C H6 2.000 . 5.000 5.060 5.060 5.060 0.060 1 0 "[ ]" 1
176 1 20 A H2' 1 21 C H6 1.800 . 3.200 2.348 2.348 2.348 . 0 0 "[ ]" 1
177 1 20 A H3' 1 21 C H6 2.000 . 4.000 2.884 2.884 2.884 . 0 0 "[ ]" 1
178 1 20 A H8 1 21 C H6 3.000 3.000 6.000 5.623 5.623 5.623 . 0 0 "[ ]" 1
179 1 20 A H2 1 21 C H1' 2.000 . 4.000 3.989 3.989 3.989 . 0 0 "[ ]" 1
180 1 21 C H1' 1 21 C H2' 1.800 . 3.000 2.826 2.826 2.826 . 0 0 "[ ]" 1
181 1 21 C H1' 1 21 C H4' 2.000 . 4.000 3.200 3.200 3.200 . 0 0 "[ ]" 1
182 1 21 C H1' 1 21 C H6 2.000 . 4.000 3.494 3.494 3.494 . 0 0 "[ ]" 1
183 1 21 C H2' 1 21 C H6 2.500 2.500 5.000 3.877 3.877 3.877 . 0 0 "[ ]" 1
184 1 21 C H3' 1 21 C H6 1.800 . 3.200 3.246 3.246 3.246 0.046 1 0 "[ ]" 1
185 1 21 C H1' 1 22 U H6 2.000 . 5.000 3.130 3.130 3.130 . 0 0 "[ ]" 1
186 1 21 C H2' 1 22 U H6 2.000 . 4.000 4.053 4.053 4.053 0.053 1 0 "[ ]" 1
187 1 21 C H3' 1 22 U H6 2.000 . 4.000 4.201 4.201 4.201 0.201 1 0 "[ ]" 1
188 1 21 C H5 1 22 U H5 3.000 3.000 7.000 7.108 7.108 7.108 0.108 1 0 "[ ]" 1
189 1 21 C H2' 1 22 U H5 2.500 2.500 6.000 3.623 3.623 3.623 . 0 0 "[ ]" 1
190 1 22 U H1' 1 22 U H2' 2.000 . 4.000 3.060 3.060 3.060 . 0 0 "[ ]" 1
191 1 22 U H1' 1 22 U H4' 2.500 2.500 5.000 3.248 3.248 3.248 . 0 0 "[ ]" 1
192 1 22 U H1' 1 22 U H6 2.000 . 4.000 3.738 3.738 3.738 . 0 0 "[ ]" 1
193 1 22 U H2' 1 22 U H6 1.800 . 3.200 2.646 2.646 2.646 . 0 0 "[ ]" 1
194 1 22 U H3' 1 22 U H6 2.000 . 4.500 4.502 4.502 4.502 0.002 1 0 "[ ]" 1
195 1 22 U H1' 1 23 C H6 2.000 . 5.500 3.751 3.751 3.751 . 0 0 "[ ]" 1
196 1 22 U H2' 1 23 C H6 2.000 . 4.000 4.015 4.015 4.015 0.015 1 0 "[ ]" 1
197 1 23 C H1' 1 23 C H2' 2.000 . 4.000 3.064 3.064 3.064 . 0 0 "[ ]" 1
198 1 23 C H1' 1 23 C H6 2.000 . 4.000 3.676 3.676 3.676 . 0 0 "[ ]" 1
199 1 23 C H2' 1 23 C H6 1.800 . 3.200 2.849 2.849 2.849 . 0 0 "[ ]" 1
200 1 23 C H3' 1 23 C H6 2.500 2.500 5.000 4.609 4.609 4.609 . 0 0 "[ ]" 1
201 1 23 C H2' 1 24 A H8 2.000 . 4.000 3.998 3.998 3.998 . 0 0 "[ ]" 1
202 1 24 A H1' 1 24 A H2' 1.800 . 3.500 3.057 3.057 3.057 . 0 0 "[ ]" 1
203 1 24 A H1' 1 24 A H8 2.000 . 4.000 3.854 3.854 3.854 . 0 0 "[ ]" 1
204 1 24 A H2' 1 24 A H8 1.800 . 3.200 3.112 3.112 3.112 . 0 0 "[ ]" 1
205 1 24 A H3' 1 24 A H8 3.500 3.500 6.000 4.893 4.893 4.893 . 0 0 "[ ]" 1
206 1 24 A H2' 1 25 A H8 2.000 . 4.000 3.269 3.269 3.269 . 0 0 "[ ]" 1
207 1 24 A H2 1 25 A H1' 2.000 . 4.500 3.317 3.317 3.317 . 0 0 "[ ]" 1
208 1 25 A H1' 1 25 A H2' 1.800 . 3.500 3.059 3.059 3.059 . 0 0 "[ ]" 1
209 1 25 A H1' 1 25 A H8 2.000 . 4.000 3.849 3.849 3.849 . 0 0 "[ ]" 1
210 1 25 A H2' 1 25 A H8 1.800 . 3.200 3.146 3.146 3.146 . 0 0 "[ ]" 1
211 1 25 A H3' 1 25 A H8 3.500 3.500 6.000 4.934 4.934 4.934 . 0 0 "[ ]" 1
212 1 25 A H2' 1 26 A H8 2.000 . 4.000 4.091 4.091 4.091 0.091 1 0 "[ ]" 1
213 1 25 A H2 1 26 A H1' 2.000 . 4.500 3.854 3.854 3.854 . 0 0 "[ ]" 1
214 1 26 A H1' 1 26 A H2' 1.800 . 3.500 3.061 3.061 3.061 . 0 0 "[ ]" 1
215 1 26 A H1' 1 26 A H8 2.000 . 4.000 3.833 3.833 3.833 . 0 0 "[ ]" 1
216 1 26 A H2' 1 26 A H8 1.800 . 3.200 3.234 3.234 3.234 0.034 1 0 "[ ]" 1
217 1 26 A H3' 1 26 A H8 3.500 3.500 6.000 5.042 5.042 5.042 . 0 0 "[ ]" 1
218 1 27 G H1' 1 27 G H2' 2.000 . 4.000 2.785 2.785 2.785 . 0 0 "[ ]" 1
219 1 27 G H1' 1 27 G H8 2.500 2.500 5.000 3.787 3.787 3.787 . 0 0 "[ ]" 1
220 1 27 G H2' 1 27 G H8 2.000 . 4.000 3.950 3.950 3.950 . 0 0 "[ ]" 1
221 1 27 G H3' 1 27 G H8 2.500 2.500 5.000 2.989 2.989 2.989 . 0 0 "[ ]" 1
222 1 27 G H2' 1 28 G H8 2.000 . 4.000 1.996 1.996 1.996 0.004 1 0 "[ ]" 1
223 1 27 G H3' 1 28 G H8 2.500 2.500 5.000 3.552 3.552 3.552 . 0 0 "[ ]" 1
224 1 28 G H1' 1 28 G H2' 1.800 . 3.000 2.803 2.803 2.803 . 0 0 "[ ]" 1
225 1 28 G H1' 1 28 G H4' 2.000 . 4.000 3.162 3.162 3.162 . 0 0 "[ ]" 1
226 1 28 G H1' 1 28 G H8 2.000 . 4.000 3.768 3.768 3.768 . 0 0 "[ ]" 1
227 1 28 G H2' 1 28 G H8 2.000 . 5.000 3.963 3.963 3.963 . 0 0 "[ ]" 1
228 1 28 G H3' 1 28 G H8 2.000 . 4.000 3.129 3.129 3.129 . 0 0 "[ ]" 1
229 1 28 G H1' 1 29 C H6 2.000 . 5.000 4.764 4.764 4.764 . 0 0 "[ ]" 1
230 1 28 G H2' 1 29 C H6 1.800 . 3.200 2.086 2.086 2.086 . 0 0 "[ ]" 1
231 1 28 G H3' 1 29 C H6 2.000 . 4.000 3.698 3.698 3.698 . 0 0 "[ ]" 1
232 1 28 G H2' 1 29 C H5 2.000 . 4.000 3.275 3.275 3.275 . 0 0 "[ ]" 1
233 1 29 C H1' 1 29 C H2' 1.800 . 3.000 2.757 2.757 2.757 . 0 0 "[ ]" 1
234 1 29 C H1' 1 29 C H4' 2.000 . 4.000 3.365 3.365 3.365 . 0 0 "[ ]" 1
235 1 29 C H1' 1 29 C H6 2.000 . 4.000 3.633 3.633 3.633 . 0 0 "[ ]" 1
236 1 29 C H2' 1 29 C H6 2.500 2.500 5.000 3.725 3.725 3.725 . 0 0 "[ ]" 1
237 1 29 C H3' 1 29 C H6 2.000 . 4.000 2.497 2.497 2.497 . 0 0 "[ ]" 1
238 1 29 C H1' 1 30 C H6 2.000 . 5.000 5.009 5.009 5.009 0.009 1 0 "[ ]" 1
239 1 29 C H2' 1 30 C H6 1.800 . 3.200 2.263 2.263 2.263 . 0 0 "[ ]" 1
240 1 29 C H3' 1 30 C H6 2.000 . 4.000 3.331 3.331 3.331 . 0 0 "[ ]" 1
241 1 29 C H5 1 30 C H5 2.500 2.500 5.000 4.256 4.256 4.256 . 0 0 "[ ]" 1
242 1 30 C H1' 1 30 C H2' 1.800 . 3.000 2.755 2.755 2.755 . 0 0 "[ ]" 1
243 1 30 C H1' 1 30 C H4' 2.000 . 4.000 3.377 3.377 3.377 . 0 0 "[ ]" 1
244 1 30 C H1' 1 30 C H6 2.000 . 4.000 3.649 3.649 3.649 . 0 0 "[ ]" 1
245 1 30 C H2' 1 30 C H6 2.500 2.500 5.000 3.671 3.671 3.671 . 0 0 "[ ]" 1
246 1 30 C H3' 1 30 C H6 2.000 . 4.000 2.409 2.409 2.409 . 0 0 "[ ]" 1
247 1 30 C H1' 1 31 C H6 2.000 . 5.000 5.009 5.009 5.009 0.009 1 0 "[ ]" 1
248 1 30 C H2' 1 31 C H6 1.800 . 3.200 2.263 2.263 2.263 . 0 0 "[ ]" 1
249 1 30 C H3' 1 31 C H6 2.000 . 4.000 3.159 3.159 3.159 . 0 0 "[ ]" 1
250 1 30 C H5 1 31 C H5 2.500 2.500 5.000 4.079 4.079 4.079 . 0 0 "[ ]" 1
251 1 31 C H1' 1 31 C H2' 1.800 . 3.000 2.756 2.756 2.756 . 0 0 "[ ]" 1
252 1 31 C H1' 1 31 C H4' 2.000 . 4.000 3.370 3.370 3.370 . 0 0 "[ ]" 1
253 1 31 C H1' 1 31 C H6 2.000 . 4.000 3.649 3.649 3.649 . 0 0 "[ ]" 1
254 1 31 C H2' 1 31 C H6 2.500 2.500 5.000 3.677 3.677 3.677 . 0 0 "[ ]" 1
255 1 31 C H3' 1 31 C H6 2.000 . 4.000 2.409 2.409 2.409 . 0 0 "[ ]" 1
256 1 31 C H1' 1 32 G H8 2.000 . 5.000 4.655 4.655 4.655 . 0 0 "[ ]" 1
257 1 31 C H2' 1 32 G H8 2.000 . 4.000 2.159 2.159 2.159 . 0 0 "[ ]" 1
258 1 31 C H6 1 32 G H8 2.500 2.500 5.000 3.808 3.808 3.808 . 0 0 "[ ]" 1
259 1 32 G H1' 1 32 G H2' 1.800 . 3.000 3.048 3.048 3.048 0.048 1 0 "[ ]" 1
260 1 32 G H1' 1 32 G H4' 2.000 . 4.000 3.435 3.435 3.435 . 0 0 "[ ]" 1
261 1 32 G H1' 1 32 G H8 2.000 . 4.000 3.902 3.902 3.902 . 0 0 "[ ]" 1
262 1 32 G H2' 1 32 G H8 1.800 . 3.200 2.758 2.758 2.758 . 0 0 "[ ]" 1
263 1 32 G H3' 1 32 G H8 2.500 2.500 5.000 4.634 4.634 4.634 . 0 0 "[ ]" 1
264 1 1 G H22 1 2 G H22 3.000 3.000 6.500 5.125 5.125 5.125 . 0 0 "[ ]" 1
265 1 1 G O6 1 2 G O6 3.000 3.000 6.500 3.870 3.870 3.870 . 0 0 "[ ]" 1
266 1 2 G H22 1 17 G H22 3.000 3.000 6.500 5.713 5.713 5.713 . 0 0 "[ ]" 1
267 1 2 G O6 1 3 C H41 3.000 3.000 6.500 2.984 2.984 2.984 0.016 1 0 "[ ]" 1
268 1 4 G H22 1 17 G H22 3.000 3.000 6.500 3.675 3.675 3.675 . 0 0 "[ ]" 1
269 1 16 C H41 1 17 G O6 3.000 3.000 6.500 4.086 4.086 4.086 . 0 0 "[ ]" 1
270 1 4 G H22 1 15 G H22 3.000 3.000 6.500 5.481 5.481 5.481 . 0 0 "[ ]" 1
271 1 15 G O6 1 16 C H41 3.000 3.000 6.500 3.015 3.015 3.015 . 0 0 "[ ]" 1
272 1 27 G H22 1 28 G H22 3.000 3.000 6.500 4.700 4.700 4.700 . 0 0 "[ ]" 1
273 1 27 G O6 1 28 G O6 3.000 3.000 6.500 3.483 3.483 3.483 . 0 0 "[ ]" 1
274 1 28 G O6 1 29 C H41 3.000 3.000 6.500 4.057 4.057 4.057 . 0 0 "[ ]" 1
275 1 11 G H22 1 28 G H22 3.000 3.000 6.500 5.572 5.572 5.572 . 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 41
_Distance_constraint_stats_list.Viol_count 27
_Distance_constraint_stats_list.Viol_total 0.898
_Distance_constraint_stats_list.Viol_max 0.110
_Distance_constraint_stats_list.Viol_rms 0.0263
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0219
_Distance_constraint_stats_list.Viol_average_violations_only 0.0333
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 G 0.064 0.041 1 0 "[ ]"
1 2 G 0.028 0.015 1 0 "[ ]"
1 3 C 0.077 0.042 1 0 "[ ]"
1 4 G 0.058 0.041 1 0 "[ ]"
1 5 C 0.064 0.034 1 0 "[ ]"
1 9 G 0.070 0.040 1 0 "[ ]"
1 10 G 0.061 0.039 1 0 "[ ]"
1 11 G 0.048 0.029 1 0 "[ ]"
1 12 C 0.105 0.041 1 0 "[ ]"
1 13 U 0.322 0.110 1 0 "[ ]"
1 15 G 0.064 0.034 1 0 "[ ]"
1 16 C 0.058 0.041 1 0 "[ ]"
1 17 G 0.077 0.042 1 0 "[ ]"
1 18 C 0.028 0.015 1 0 "[ ]"
1 19 C 0.064 0.041 1 0 "[ ]"
1 27 G 0.322 0.110 1 0 "[ ]"
1 28 G 0.105 0.041 1 0 "[ ]"
1 29 C 0.048 0.029 1 0 "[ ]"
1 30 C 0.061 0.039 1 0 "[ ]"
1 31 C 0.070 0.040 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 1 G O6 1 19 C H41 1.700 . 1.800 1.758 1.758 1.758 . 0 0 "[ ]" 2
2 1 1 G H21 1 19 C N3 3.000 2.900 3.100 3.123 3.123 3.123 0.023 1 0 "[ ]" 2
3 1 1 G H21 1 19 C O2 2.000 . 2.100 1.859 1.859 1.859 0.041 1 0 "[ ]" 2
4 1 1 G H1 1 19 C N3 1.900 . 2.000 1.809 1.809 1.809 . 0 0 "[ ]" 2
5 1 2 G O6 1 18 C H41 1.700 . 1.800 1.623 1.623 1.623 . 0 0 "[ ]" 2
6 1 2 G H21 1 18 C N3 3.000 2.900 3.100 3.115 3.115 3.115 0.015 1 0 "[ ]" 2
7 1 2 G H21 1 18 C O2 2.000 . 2.100 1.887 1.887 1.887 0.013 1 0 "[ ]" 2
8 1 2 G H1 1 18 C N3 1.900 . 2.000 1.828 1.828 1.828 . 0 0 "[ ]" 2
9 1 3 C H41 1 17 G O6 1.700 . 1.800 1.598 1.598 1.598 0.002 1 0 "[ ]" 2
10 1 3 C N3 1 17 G H21 3.000 2.900 3.100 3.133 3.133 3.133 0.033 1 0 "[ ]" 2
11 1 3 C O2 1 17 G H21 2.000 . 2.100 1.858 1.858 1.858 0.042 1 0 "[ ]" 2
12 1 3 C N3 1 17 G H1 1.900 . 2.000 1.806 1.806 1.806 . 0 0 "[ ]" 2
13 1 4 G O6 1 16 C H41 1.700 . 1.800 1.654 1.654 1.654 . 0 0 "[ ]" 2
14 1 4 G H21 1 16 C N3 3.000 2.900 3.100 3.116 3.116 3.116 0.016 1 0 "[ ]" 2
15 1 4 G H21 1 16 C O2 2.000 . 2.100 1.859 1.859 1.859 0.041 1 0 "[ ]" 2
16 1 4 G H1 1 16 C N3 1.900 . 2.000 1.828 1.828 1.828 . 0 0 "[ ]" 2
17 1 5 C H41 1 15 G O6 1.700 . 1.800 1.786 1.786 1.786 . 0 0 "[ ]" 2
18 1 5 C N3 1 15 G H21 3.000 2.900 3.100 3.134 3.134 3.134 0.034 1 0 "[ ]" 2
19 1 5 C O2 1 15 G H21 2.000 . 2.100 1.870 1.870 1.870 0.030 1 0 "[ ]" 2
20 1 5 C N3 1 15 G H1 1.900 . 2.000 1.834 1.834 1.834 . 0 0 "[ ]" 2
21 1 13 U O2 1 27 G H1 1.800 . 1.900 1.651 1.651 1.651 0.049 1 0 "[ ]" 2
22 1 13 U H3 1 27 G H1 2.600 2.500 2.700 2.440 2.440 2.440 0.060 1 0 "[ ]" 2
23 1 13 U H3 1 27 G O6 1.900 . 2.000 2.110 2.110 2.110 0.110 1 0 "[ ]" 2
24 1 13 U O2 1 27 G O6 3.700 3.600 3.800 3.496 3.496 3.496 0.104 1 0 "[ ]" 2
25 1 13 U N3 1 27 G N1 3.700 3.600 3.800 3.652 3.652 3.652 . 0 0 "[ ]" 2
26 1 12 C H41 1 28 G O6 1.700 . 1.800 1.815 1.815 1.815 0.015 1 0 "[ ]" 2
27 1 12 C N3 1 28 G H21 3.000 2.900 3.100 3.129 3.129 3.129 0.029 1 0 "[ ]" 2
28 1 12 C O2 1 28 G H21 2.000 . 2.100 1.859 1.859 1.859 0.041 1 0 "[ ]" 2
29 1 12 C N3 1 28 G H1 1.900 . 2.000 1.781 1.781 1.781 0.019 1 0 "[ ]" 2
30 1 11 G O6 1 29 C H41 1.700 . 1.800 1.641 1.641 1.641 . 0 0 "[ ]" 2
31 1 11 G H21 1 29 C N3 3.000 2.900 3.100 3.114 3.114 3.114 0.014 1 0 "[ ]" 2
32 1 11 G H21 1 29 C O2 2.000 . 2.100 1.871 1.871 1.871 0.029 1 0 "[ ]" 2
33 1 11 G H1 1 29 C N3 1.900 . 2.000 1.795 1.795 1.795 0.005 1 0 "[ ]" 2
34 1 10 G O6 1 30 C H41 1.700 . 1.800 1.635 1.635 1.635 . 0 0 "[ ]" 2
35 1 10 G H21 1 30 C N3 3.000 2.900 3.100 3.122 3.122 3.122 0.022 1 0 "[ ]" 2
36 1 10 G H21 1 30 C O2 2.000 . 2.100 1.861 1.861 1.861 0.039 1 0 "[ ]" 2
37 1 10 G H1 1 30 C N3 1.900 . 2.000 1.809 1.809 1.809 . 0 0 "[ ]" 2
38 1 9 G O6 1 31 C H41 1.700 . 1.800 1.703 1.703 1.703 . 0 0 "[ ]" 2
39 1 9 G H21 1 31 C N3 3.000 2.900 3.100 3.129 3.129 3.129 0.029 1 0 "[ ]" 2
40 1 9 G H21 1 31 C O2 2.000 . 2.100 1.860 1.860 1.860 0.040 1 0 "[ ]" 2
41 1 9 G H1 1 31 C N3 1.900 . 2.000 1.798 1.798 1.798 0.002 1 0 "[ ]" 2
stop_
save_
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