NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
375568 |
1f6x   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1f6x
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 258
_Distance_constraint_stats_list.Viol_count 37
_Distance_constraint_stats_list.Viol_total 1.748
_Distance_constraint_stats_list.Viol_max 0.199
_Distance_constraint_stats_list.Viol_rms 0.0231
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0068
_Distance_constraint_stats_list.Viol_average_violations_only 0.0472
_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 0.277 0.086 1 0 "[ ]"
1 2 G 0.277 0.086 1 0 "[ ]"
1 3 A 0.014 0.014 1 0 "[ ]"
1 4 A 0.014 0.014 1 0 "[ ]"
1 5 G 0.000 0.000 . 0 "[ ]"
1 6 U 0.073 0.048 1 0 "[ ]"
1 7 C 0.116 0.048 1 0 "[ ]"
1 8 C 0.111 0.038 1 0 "[ ]"
1 9 G 0.110 0.039 1 0 "[ ]"
1 10 G 0.081 0.039 1 0 "[ ]"
1 11 U 0.251 0.118 1 0 "[ ]"
1 12 C 0.392 0.179 1 0 "[ ]"
1 13 U 0.230 0.179 1 0 "[ ]"
1 14 U 0.318 0.199 1 0 "[ ]"
1 15 C 0.369 0.199 1 0 "[ ]"
1 16 G 0.128 0.079 1 0 "[ ]"
1 17 G 0.128 0.079 1 0 "[ ]"
1 18 A 0.006 0.006 1 0 "[ ]"
1 19 C 0.048 0.031 1 0 "[ ]"
1 20 C 0.090 0.048 1 0 "[ ]"
1 21 G 0.155 0.069 1 0 "[ ]"
1 22 G 0.121 0.069 1 0 "[ ]"
1 23 C 0.048 0.035 1 0 "[ ]"
1 24 U 0.057 0.035 1 0 "[ ]"
1 25 U 0.037 0.022 1 0 "[ ]"
1 26 C 0.029 0.015 1 0 "[ ]"
1 27 C 0.014 0.014 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 H8 2.000 . 5.000 3.879 3.879 3.879 . 0 0 "[ ]" 1
2 1 1 G H2' 1 1 G H8 2.000 . 4.000 2.394 2.394 2.394 . 0 0 "[ ]" 1
3 1 1 G H1' 1 2 G H8 2.000 . 4.000 4.086 4.086 4.086 0.086 1 0 "[ ]" 1
4 1 1 G H2' 1 2 G H8 1.800 . 3.200 2.269 2.269 2.269 . 0 0 "[ ]" 1
5 1 1 G H2' 1 2 G H1' 2.500 2.500 5.000 5.051 5.051 5.051 0.051 1 0 "[ ]" 1
6 1 1 G H3' 1 2 G H8 2.000 . 4.000 4.076 4.076 4.076 0.076 1 0 "[ ]" 1
7 1 1 G H4' 1 2 G H8 2.500 2.500 5.000 5.011 5.011 5.011 0.011 1 0 "[ ]" 1
8 1 1 G H8 1 2 G H8 2.500 2.500 4.500 4.553 4.553 4.553 0.053 1 0 "[ ]" 1
9 1 2 G H1' 1 2 G H8 2.000 . 4.000 3.788 3.788 3.788 . 0 0 "[ ]" 1
10 1 2 G H2' 1 2 G H8 2.000 . 5.000 3.913 3.913 3.913 . 0 0 "[ ]" 1
11 1 2 G H1' 1 3 A H8 2.500 2.500 5.000 4.963 4.963 4.963 . 0 0 "[ ]" 1
12 1 2 G H2' 1 3 A H8 1.800 . 3.200 2.345 2.345 2.345 . 0 0 "[ ]" 1
13 1 2 G H2' 1 3 A H1' 2.500 2.500 5.000 4.006 4.006 4.006 . 0 0 "[ ]" 1
14 1 2 G H3' 1 3 A H8 2.500 2.500 5.000 3.052 3.052 3.052 . 0 0 "[ ]" 1
15 1 2 G H8 1 3 A H8 2.500 2.500 5.000 4.692 4.692 4.692 . 0 0 "[ ]" 1
16 1 3 A H1' 1 3 A H8 2.000 . 4.000 3.842 3.842 3.842 . 0 0 "[ ]" 1
17 1 3 A H2' 1 3 A H8 2.000 . 5.000 3.683 3.683 3.683 . 0 0 "[ ]" 1
18 1 3 A H1' 1 3 A H2 3.000 3.000 7.000 4.584 4.584 4.584 . 0 0 "[ ]" 1
19 1 3 A H1' 1 4 A H8 2.500 2.500 5.000 5.014 5.014 5.014 0.014 1 0 "[ ]" 1
20 1 3 A H2' 1 4 A H8 1.800 . 3.200 2.334 2.334 2.334 . 0 0 "[ ]" 1
21 1 3 A H2' 1 4 A H1' 3.000 3.000 7.000 4.250 4.250 4.250 . 0 0 "[ ]" 1
22 1 3 A H3' 1 4 A H8 2.500 2.500 5.000 3.571 3.571 3.571 . 0 0 "[ ]" 1
23 1 3 A H4' 1 4 A H8 3.000 3.000 7.000 5.920 5.920 5.920 . 0 0 "[ ]" 1
24 1 3 A H8 1 4 A H8 2.500 2.500 5.000 4.787 4.787 4.787 . 0 0 "[ ]" 1
25 1 3 A H2 1 4 A H1' 2.000 . 4.000 3.983 3.983 3.983 . 0 0 "[ ]" 1
26 1 3 A H2 1 4 A H2 2.000 . 5.000 4.648 4.648 4.648 . 0 0 "[ ]" 1
27 1 3 A H2 1 26 C H1' 2.000 . 4.000 3.781 3.781 3.781 . 0 0 "[ ]" 1
28 1 4 A H1' 1 4 A H8 2.000 . 4.000 3.865 3.865 3.865 . 0 0 "[ ]" 1
29 1 4 A H2' 1 4 A H8 2.000 . 5.000 3.549 3.549 3.549 . 0 0 "[ ]" 1
30 1 4 A H1' 1 4 A H2 3.000 3.000 7.000 4.544 4.544 4.544 . 0 0 "[ ]" 1
31 1 4 A H1' 1 5 G H8 2.500 2.500 5.000 4.924 4.924 4.924 . 0 0 "[ ]" 1
32 1 4 A H2' 1 5 G H8 1.800 . 3.200 2.347 2.347 2.347 . 0 0 "[ ]" 1
33 1 4 A H2' 1 5 G H1' 2.500 2.500 5.000 4.743 4.743 4.743 . 0 0 "[ ]" 1
34 1 4 A H3' 1 5 G H8 2.500 2.500 5.000 3.937 3.937 3.937 . 0 0 "[ ]" 1
35 1 4 A H4' 1 5 G H8 3.000 3.000 7.000 6.084 6.084 6.084 . 0 0 "[ ]" 1
36 1 4 A H8 1 5 G H8 3.000 3.000 7.000 4.840 4.840 4.840 . 0 0 "[ ]" 1
37 1 4 A H2 1 5 G H1' 2.500 2.500 5.000 4.977 4.977 4.977 . 0 0 "[ ]" 1
38 1 4 A H2 1 25 U H1' 2.000 . 4.000 3.654 3.654 3.654 . 0 0 "[ ]" 1
39 1 5 G H1' 1 5 G H8 2.000 . 4.000 3.845 3.845 3.845 . 0 0 "[ ]" 1
40 1 5 G H2' 1 5 G H8 1.800 . 3.200 3.144 3.144 3.144 . 0 0 "[ ]" 1
41 1 5 G H3' 1 5 G H8 2.500 2.500 5.000 4.710 4.710 4.710 . 0 0 "[ ]" 1
42 1 5 G H1' 1 6 U H3' 2.000 . 5.000 3.818 3.818 3.818 . 0 0 "[ ]" 1
43 1 5 G H2' 1 6 U H5 3.000 3.000 7.000 6.826 6.826 6.826 . 0 0 "[ ]" 1
44 1 5 G H1' 1 7 C H6 3.000 3.000 7.000 5.443 5.443 5.443 . 0 0 "[ ]" 1
45 1 5 G H1' 1 7 C H5 2.500 2.500 5.000 3.553 3.553 3.553 . 0 0 "[ ]" 1
46 1 5 G H2' 1 7 C H6 2.500 2.500 5.000 4.916 4.916 4.916 . 0 0 "[ ]" 1
47 1 5 G H2' 1 7 C H5 2.000 . 4.000 2.903 2.903 2.903 . 0 0 "[ ]" 1
48 1 5 G H8 1 7 C H5 3.000 3.000 7.000 5.455 5.455 5.455 . 0 0 "[ ]" 1
49 1 6 U H1' 1 6 U H6 2.000 . 4.000 3.620 3.620 3.620 . 0 0 "[ ]" 1
50 1 6 U H2' 1 6 U H6 1.800 . 3.200 3.195 3.195 3.195 . 0 0 "[ ]" 1
51 1 6 U H3' 1 6 U H6 2.000 . 4.000 3.995 3.995 3.995 . 0 0 "[ ]" 1
52 1 6 U H1' 1 7 C H5 2.500 2.500 5.000 5.048 5.048 5.048 0.048 1 0 "[ ]" 1
53 1 6 U H1' 1 7 C H6 3.000 3.000 7.000 4.547 4.547 4.547 . 0 0 "[ ]" 1
54 1 6 U H2' 1 7 C H5 2.500 2.500 5.000 2.475 2.475 2.475 0.025 1 0 "[ ]" 1
55 1 6 U H2' 1 7 C H6 2.500 2.500 5.000 3.353 3.353 3.353 . 0 0 "[ ]" 1
56 1 6 U H3' 1 7 C H6 3.000 3.000 7.000 3.203 3.203 3.203 . 0 0 "[ ]" 1
57 1 7 C H1' 1 7 C H6 2.000 . 4.000 3.413 3.413 3.413 . 0 0 "[ ]" 1
58 1 7 C H2' 1 7 C H6 2.500 2.500 5.000 4.093 4.093 4.093 . 0 0 "[ ]" 1
59 1 7 C H1' 1 7 C H5 3.000 3.000 7.000 5.205 5.205 5.205 . 0 0 "[ ]" 1
60 1 7 C H1' 1 8 C H6 2.500 2.500 5.000 5.026 5.026 5.026 0.026 1 0 "[ ]" 1
61 1 7 C H2' 1 8 C H6 1.800 . 3.200 2.334 2.334 2.334 . 0 0 "[ ]" 1
62 1 7 C H3' 1 8 C H6 2.500 2.500 5.000 3.507 3.507 3.507 . 0 0 "[ ]" 1
63 1 7 C H6 1 8 C H6 3.000 3.000 7.000 6.222 6.222 6.222 . 0 0 "[ ]" 1
64 1 7 C H6 1 8 C H5 2.500 2.500 5.000 5.018 5.018 5.018 0.018 1 0 "[ ]" 1
65 1 7 C H5 1 8 C H5 3.000 3.000 7.000 5.509 5.509 5.509 . 0 0 "[ ]" 1
66 1 8 C H1' 1 8 C H6 2.000 . 4.000 3.595 3.595 3.595 . 0 0 "[ ]" 1
67 1 8 C H2' 1 8 C H6 2.500 2.500 5.000 3.810 3.810 3.810 . 0 0 "[ ]" 1
68 1 8 C H1' 1 8 C H5 3.000 3.000 7.000 5.346 5.346 5.346 . 0 0 "[ ]" 1
69 1 8 C H1' 1 9 G H8 2.500 2.500 5.000 5.038 5.038 5.038 0.038 1 0 "[ ]" 1
70 1 8 C H1' 1 9 G H1' 3.000 3.000 7.000 5.498 5.498 5.498 . 0 0 "[ ]" 1
71 1 8 C H2' 1 9 G H8 1.800 . 3.200 2.313 2.313 2.313 . 0 0 "[ ]" 1
72 1 8 C H2' 1 9 G H1' 2.500 2.500 5.000 3.907 3.907 3.907 . 0 0 "[ ]" 1
73 1 8 C H3' 1 9 G H8 2.500 2.500 5.000 3.105 3.105 3.105 . 0 0 "[ ]" 1
74 1 8 C H6 1 9 G H8 2.500 2.500 5.000 5.028 5.028 5.028 0.028 1 0 "[ ]" 1
75 1 9 G H1' 1 9 G H8 2.500 2.500 5.000 3.850 3.850 3.850 . 0 0 "[ ]" 1
76 1 9 G H2' 1 9 G H8 2.500 2.500 5.000 3.692 3.692 3.692 . 0 0 "[ ]" 1
77 1 9 G H1' 1 10 G H8 2.500 2.500 5.000 5.039 5.039 5.039 0.039 1 0 "[ ]" 1
78 1 9 G H2' 1 10 G H8 1.800 . 3.200 2.312 2.312 2.312 . 0 0 "[ ]" 1
79 1 9 G H2' 1 10 G H1' 2.500 2.500 5.000 4.212 4.212 4.212 . 0 0 "[ ]" 1
80 1 9 G H3' 1 10 G H8 2.000 . 4.000 3.501 3.501 3.501 . 0 0 "[ ]" 1
81 1 9 G H8 1 10 G H8 2.500 2.500 5.000 5.005 5.005 5.005 0.005 1 0 "[ ]" 1
82 1 10 G H1' 1 11 U H6 2.500 2.500 5.000 5.011 5.011 5.011 0.011 1 0 "[ ]" 1
83 1 10 G H1' 1 11 U H5 3.000 3.000 6.000 5.122 5.122 5.122 . 0 0 "[ ]" 1
84 1 10 G H2' 1 11 U H6 1.800 . 3.200 2.301 2.301 2.301 . 0 0 "[ ]" 1
85 1 10 G H2' 1 11 U H5 2.000 . 4.000 2.968 2.968 2.968 . 0 0 "[ ]" 1
86 1 10 G H2' 1 11 U H1' 2.500 2.500 5.000 4.602 4.602 4.602 . 0 0 "[ ]" 1
87 1 10 G H3' 1 11 U H6 2.500 2.500 5.000 3.552 3.552 3.552 . 0 0 "[ ]" 1
88 1 10 G H8 1 11 U H6 2.500 2.500 5.000 5.027 5.027 5.027 0.027 1 0 "[ ]" 1
89 1 10 G H8 1 11 U H5 2.000 . 4.000 3.591 3.591 3.591 . 0 0 "[ ]" 1
90 1 11 U H1' 1 11 U H6 2.000 . 4.000 3.643 3.643 3.643 . 0 0 "[ ]" 1
91 1 11 U H2' 1 11 U H6 2.500 2.500 5.000 3.633 3.633 3.633 . 0 0 "[ ]" 1
92 1 11 U H1' 1 11 U H5 3.000 3.000 7.000 5.387 5.387 5.387 . 0 0 "[ ]" 1
93 1 11 U H1' 1 12 C H6 2.000 . 4.000 4.118 4.118 4.118 0.118 1 0 "[ ]" 1
94 1 11 U H2' 1 12 C H1' 2.500 2.500 5.000 5.033 5.033 5.033 0.033 1 0 "[ ]" 1
95 1 11 U H2' 1 12 C H6 1.800 . 3.200 2.189 2.189 2.189 . 0 0 "[ ]" 1
96 1 11 U H2' 1 12 C H5 2.000 . 4.000 3.739 3.739 3.739 . 0 0 "[ ]" 1
97 1 11 U H3' 1 12 C H6 2.000 . 4.000 4.062 4.062 4.062 0.062 1 0 "[ ]" 1
98 1 11 U H6 1 12 C H6 3.000 3.000 7.000 4.752 4.752 4.752 . 0 0 "[ ]" 1
99 1 11 U H6 1 12 C H5 2.500 2.500 5.000 4.183 4.183 4.183 . 0 0 "[ ]" 1
100 1 11 U H5 1 12 C H5 2.000 . 4.000 3.695 3.695 3.695 . 0 0 "[ ]" 1
101 1 12 C H1' 1 12 C H6 2.000 . 4.000 3.420 3.420 3.420 . 0 0 "[ ]" 1
102 1 12 C H2' 1 12 C H6 2.500 2.500 5.000 4.145 4.145 4.145 . 0 0 "[ ]" 1
103 1 12 C H1' 1 13 U H6 2.000 . 4.000 4.179 4.179 4.179 0.179 1 0 "[ ]" 1
104 1 12 C H2' 1 13 U H1' 3.000 3.000 7.000 3.852 3.852 3.852 . 0 0 "[ ]" 1
105 1 12 C H2' 1 13 U H6 1.800 . 3.200 2.268 2.268 2.268 . 0 0 "[ ]" 1
106 1 12 C H3' 1 13 U H6 2.000 . 4.000 2.299 2.299 2.299 . 0 0 "[ ]" 1
107 1 12 C H6 1 13 U H6 3.000 3.000 7.000 3.557 3.557 3.557 . 0 0 "[ ]" 1
108 1 12 C H6 1 13 U H5 2.500 2.500 5.000 3.187 3.187 3.187 . 0 0 "[ ]" 1
109 1 12 C H5 1 13 U H5 2.500 2.500 5.000 3.000 3.000 3.000 . 0 0 "[ ]" 1
110 1 13 U H1' 1 13 U H6 2.000 . 4.000 3.365 3.365 3.365 . 0 0 "[ ]" 1
111 1 13 U H2' 1 13 U H6 2.500 2.500 5.000 4.211 4.211 4.211 . 0 0 "[ ]" 1
112 1 13 U H1' 1 14 U H5 3.000 3.000 7.000 5.959 5.959 5.959 . 0 0 "[ ]" 1
113 1 13 U H3' 1 14 U H5 3.000 3.000 7.000 5.116 5.116 5.116 . 0 0 "[ ]" 1
114 1 13 U H4' 1 14 U H5 2.000 . 4.000 2.903 2.903 2.903 . 0 0 "[ ]" 1
115 1 13 U H2' 1 14 U H6 3.000 3.000 7.000 4.879 4.879 4.879 . 0 0 "[ ]" 1
116 1 13 U H1' 1 15 C H5 2.500 2.500 5.000 3.657 3.657 3.657 . 0 0 "[ ]" 1
117 1 13 U H2' 1 15 C H5 2.000 . 4.000 4.051 4.051 4.051 0.051 1 0 "[ ]" 1
118 1 13 U H2' 1 15 C H6 3.000 3.000 7.000 4.103 4.103 4.103 . 0 0 "[ ]" 1
119 1 13 U H3' 1 15 C H5 3.000 3.000 7.000 4.761 4.761 4.761 . 0 0 "[ ]" 1
120 1 13 U H6 1 15 C H5 3.000 3.000 7.000 6.330 6.330 6.330 . 0 0 "[ ]" 1
121 1 14 U H1' 1 14 U H6 2.000 . 4.000 3.725 3.725 3.725 . 0 0 "[ ]" 1
122 1 14 U H2' 1 14 U H6 1.800 . 3.200 2.355 2.355 2.355 . 0 0 "[ ]" 1
123 1 14 U H2' 1 15 C H6 2.500 2.500 5.000 3.316 3.316 3.316 . 0 0 "[ ]" 1
124 1 14 U H2' 1 15 C H5 2.500 2.500 5.000 2.765 2.765 2.765 . 0 0 "[ ]" 1
125 1 14 U H3' 1 15 C H5 2.000 . 4.000 3.668 3.668 3.668 . 0 0 "[ ]" 1
126 1 14 U H3' 1 15 C H6 2.000 . 4.000 2.342 2.342 2.342 . 0 0 "[ ]" 1
127 1 14 U H4' 1 15 C H5 2.500 2.500 5.000 5.044 5.044 5.044 0.044 1 0 "[ ]" 1
128 1 14 U H4' 1 15 C H6 2.000 . 4.000 4.199 4.199 4.199 0.199 1 0 "[ ]" 1
129 1 14 U H5' 1 15 C H5 2.000 . 4.000 3.610 3.610 3.610 . 0 0 "[ ]" 1
130 1 14 U H5'' 1 15 C H5 2.000 . 4.000 2.273 2.273 2.273 . 0 0 "[ ]" 1
131 1 14 U H6 1 15 C H6 2.000 . 4.000 4.075 4.075 4.075 0.075 1 0 "[ ]" 1
132 1 15 C H2' 1 15 C H5 2.500 2.500 5.000 4.574 4.574 4.574 . 0 0 "[ ]" 1
133 1 15 C H1' 1 15 C H6 2.500 2.500 5.000 3.513 3.513 3.513 . 0 0 "[ ]" 1
134 1 15 C H2' 1 15 C H6 2.000 . 4.000 2.227 2.227 2.227 . 0 0 "[ ]" 1
135 1 15 C H3' 1 16 G H1' 3.000 3.000 7.000 6.068 6.068 6.068 . 0 0 "[ ]" 1
136 1 15 C H4' 1 16 G H1' 3.000 3.000 7.000 4.645 4.645 4.645 . 0 0 "[ ]" 1
137 1 15 C H4' 1 16 G H3' 3.000 3.000 7.000 6.945 6.945 6.945 . 0 0 "[ ]" 1
138 1 16 G H1' 1 16 G H8 1.800 . 3.200 2.948 2.948 2.948 . 0 0 "[ ]" 1
139 1 16 G H2' 1 16 G H8 2.500 2.500 5.000 2.613 2.613 2.613 . 0 0 "[ ]" 1
140 1 16 G H1' 1 17 G H1' 2.500 2.500 5.000 4.918 4.918 4.918 . 0 0 "[ ]" 1
141 1 16 G H2' 1 17 G H8 2.500 2.500 5.000 3.326 3.326 3.326 . 0 0 "[ ]" 1
142 1 16 G H3' 1 17 G H1' 2.500 2.500 5.000 4.480 4.480 4.480 . 0 0 "[ ]" 1
143 1 16 G H3' 1 17 G H8 2.500 2.500 5.000 2.451 2.451 2.451 0.049 1 0 "[ ]" 1
144 1 16 G H8 1 17 G H8 2.500 2.500 5.000 5.079 5.079 5.079 0.079 1 0 "[ ]" 1
145 1 17 G H1' 1 17 G H8 2.000 . 4.000 3.866 3.866 3.866 . 0 0 "[ ]" 1
146 1 17 G H2' 1 17 G H8 2.500 2.500 5.000 3.524 3.524 3.524 . 0 0 "[ ]" 1
147 1 17 G H1' 1 18 A H8 2.500 2.500 5.000 4.663 4.663 4.663 . 0 0 "[ ]" 1
148 1 17 G H2' 1 18 A H1' 2.500 2.500 5.000 4.080 4.080 4.080 . 0 0 "[ ]" 1
149 1 17 G H2' 1 18 A H8 1.800 . 3.200 2.326 2.326 2.326 . 0 0 "[ ]" 1
150 1 17 G H8 1 18 A H8 2.000 . 4.000 3.986 3.986 3.986 . 0 0 "[ ]" 1
151 1 18 A H1' 1 18 A H8 2.500 2.500 5.000 3.807 3.807 3.807 . 0 0 "[ ]" 1
152 1 18 A H2' 1 18 A H8 2.500 2.500 5.000 3.825 3.825 3.825 . 0 0 "[ ]" 1
153 1 18 A H1' 1 18 A H2 3.000 3.000 7.000 4.650 4.650 4.650 . 0 0 "[ ]" 1
154 1 18 A H1' 1 19 C H1' 3.000 3.000 7.000 6.201 6.201 6.201 . 0 0 "[ ]" 1
155 1 18 A H1' 1 19 C H5 3.000 3.000 7.000 5.592 5.592 5.592 . 0 0 "[ ]" 1
156 1 18 A H1' 1 19 C H6 2.500 2.500 5.000 4.989 4.989 4.989 . 0 0 "[ ]" 1
157 1 18 A H2' 1 19 C H1' 2.500 2.500 5.000 4.621 4.621 4.621 . 0 0 "[ ]" 1
158 1 18 A H2' 1 19 C H5 2.000 . 4.000 3.600 3.600 3.600 . 0 0 "[ ]" 1
159 1 18 A H2' 1 19 C H6 2.000 . 4.000 2.326 2.326 2.326 . 0 0 "[ ]" 1
160 1 18 A H3' 1 19 C H6 2.500 2.500 5.000 3.657 3.657 3.657 . 0 0 "[ ]" 1
161 1 18 A H8 1 19 C H5 2.500 2.500 5.000 3.840 3.840 3.840 . 0 0 "[ ]" 1
162 1 18 A H8 1 19 C H6 2.500 2.500 5.000 4.936 4.936 4.936 . 0 0 "[ ]" 1
163 1 18 A H2 1 19 C H1' 2.000 . 4.000 4.006 4.006 4.006 0.006 1 0 "[ ]" 1
164 1 12 C H1' 1 18 A H2 2.500 2.500 5.000 4.498 4.498 4.498 . 0 0 "[ ]" 1
165 1 19 C H1' 1 19 C H6 2.000 . 4.000 3.702 3.702 3.702 . 0 0 "[ ]" 1
166 1 19 C H2' 1 19 C H6 2.500 2.500 5.000 3.238 3.238 3.238 . 0 0 "[ ]" 1
167 1 19 C H1' 1 19 C H5 3.000 3.000 7.000 5.428 5.428 5.428 . 0 0 "[ ]" 1
168 1 19 C H1' 1 20 C H1' 3.000 3.000 7.000 5.973 5.973 5.973 . 0 0 "[ ]" 1
169 1 19 C H1' 1 20 C H5 3.000 3.000 7.000 5.485 5.485 5.485 . 0 0 "[ ]" 1
170 1 19 C H1' 1 20 C H6 2.500 2.500 5.000 5.010 5.010 5.010 0.010 1 0 "[ ]" 1
171 1 19 C H2' 1 20 C H1' 2.500 2.500 5.000 4.644 4.644 4.644 . 0 0 "[ ]" 1
172 1 19 C H2' 1 20 C H5 2.500 2.500 5.000 3.017 3.017 3.017 . 0 0 "[ ]" 1
173 1 19 C H2' 1 20 C H6 2.000 . 4.000 2.319 2.319 2.319 . 0 0 "[ ]" 1
174 1 19 C H3' 1 20 C H6 3.000 3.000 7.000 3.780 3.780 3.780 . 0 0 "[ ]" 1
175 1 19 C H5 1 20 C H5 2.500 2.500 5.000 4.281 4.281 4.281 . 0 0 "[ ]" 1
176 1 19 C H5 1 20 C H6 3.000 3.000 7.000 6.149 6.149 6.149 . 0 0 "[ ]" 1
177 1 19 C H6 1 20 C H5 2.500 2.500 5.000 4.064 4.064 4.064 . 0 0 "[ ]" 1
178 1 19 C H6 1 20 C H6 2.500 2.500 5.000 5.031 5.031 5.031 0.031 1 0 "[ ]" 1
179 1 20 C H1' 1 20 C H6 2.000 . 4.000 3.664 3.664 3.664 . 0 0 "[ ]" 1
180 1 20 C H2' 1 20 C H6 2.500 2.500 5.000 3.526 3.526 3.526 . 0 0 "[ ]" 1
181 1 20 C H1' 1 20 C H5 3.000 3.000 7.000 5.400 5.400 5.400 . 0 0 "[ ]" 1
182 1 20 C H1' 1 21 G H8 2.500 2.500 5.000 5.048 5.048 5.048 0.048 1 0 "[ ]" 1
183 1 20 C H2' 1 21 G H1' 2.500 2.500 5.000 4.207 4.207 4.207 . 0 0 "[ ]" 1
184 1 20 C H2' 1 21 G H8 1.800 . 3.200 2.318 2.318 2.318 . 0 0 "[ ]" 1
185 1 20 C H3' 1 21 G H8 2.500 2.500 5.000 3.529 3.529 3.529 . 0 0 "[ ]" 1
186 1 20 C H5 1 21 G H8 3.000 3.000 7.000 5.794 5.794 5.794 . 0 0 "[ ]" 1
187 1 20 C H6 1 21 G H8 2.500 2.500 5.000 4.953 4.953 4.953 . 0 0 "[ ]" 1
188 1 21 G H1' 1 21 G H8 2.000 . 4.000 3.837 3.837 3.837 . 0 0 "[ ]" 1
189 1 21 G H2' 1 21 G H8 2.500 2.500 5.000 3.739 3.739 3.739 . 0 0 "[ ]" 1
190 1 21 G H1' 1 22 G H8 2.500 2.500 5.000 5.039 5.039 5.039 0.039 1 0 "[ ]" 1
191 1 21 G H2' 1 22 G H1' 3.000 3.000 7.000 4.021 4.021 4.021 . 0 0 "[ ]" 1
192 1 21 G H2' 1 22 G H8 1.800 . 3.200 2.310 2.310 2.310 . 0 0 "[ ]" 1
193 1 21 G H3' 1 22 G H8 2.000 . 4.000 2.676 2.676 2.676 . 0 0 "[ ]" 1
194 1 21 G H4' 1 22 G H8 2.500 2.500 5.000 5.069 5.069 5.069 0.069 1 0 "[ ]" 1
195 1 21 G H8 1 22 G H8 2.500 2.500 5.000 4.672 4.672 4.672 . 0 0 "[ ]" 1
196 1 22 G H1' 1 22 G H8 2.000 . 4.000 3.763 3.763 3.763 . 0 0 "[ ]" 1
197 1 22 G H2' 1 22 G H8 2.500 2.500 5.000 4.041 4.041 4.041 . 0 0 "[ ]" 1
198 1 22 G H1' 1 23 C H1' 3.000 3.000 7.000 5.889 5.889 5.889 . 0 0 "[ ]" 1
199 1 22 G H1' 1 23 C H5 3.000 3.000 7.000 5.425 5.425 5.425 . 0 0 "[ ]" 1
200 1 22 G H1' 1 23 C H6 2.500 2.500 5.000 4.971 4.971 4.971 . 0 0 "[ ]" 1
201 1 22 G H2' 1 23 C H1' 2.500 2.500 5.000 3.695 3.695 3.695 . 0 0 "[ ]" 1
202 1 22 G H2' 1 23 C H5 2.000 . 4.000 3.669 3.669 3.669 . 0 0 "[ ]" 1
203 1 22 G H2' 1 23 C H6 2.000 . 4.000 2.339 2.339 2.339 . 0 0 "[ ]" 1
204 1 22 G H3' 1 23 C H6 2.000 . 4.000 2.351 2.351 2.351 . 0 0 "[ ]" 1
205 1 22 G H4' 1 23 C H6 2.500 2.500 5.000 5.013 5.013 5.013 0.013 1 0 "[ ]" 1
206 1 22 G H8 1 23 C H5 2.500 2.500 5.000 3.296 3.296 3.296 . 0 0 "[ ]" 1
207 1 22 G H8 1 23 C H6 2.500 2.500 5.000 4.692 4.692 4.692 . 0 0 "[ ]" 1
208 1 23 C H1' 1 23 C H6 2.000 . 4.000 3.600 3.600 3.600 . 0 0 "[ ]" 1
209 1 23 C H2' 1 23 C H6 2.500 2.500 5.000 3.821 3.821 3.821 . 0 0 "[ ]" 1
210 1 23 C H1' 1 23 C H5 3.000 3.000 7.000 5.351 5.351 5.351 . 0 0 "[ ]" 1
211 1 23 C H1' 1 24 U H5 3.000 3.000 7.000 5.729 5.729 5.729 . 0 0 "[ ]" 1
212 1 23 C H1' 1 24 U H6 2.500 2.500 5.000 5.035 5.035 5.035 0.035 1 0 "[ ]" 1
213 1 23 C H2' 1 24 U H1' 3.000 3.000 7.000 3.834 3.834 3.834 . 0 0 "[ ]" 1
214 1 23 C H2' 1 24 U H5 3.000 3.000 7.000 3.720 3.720 3.720 . 0 0 "[ ]" 1
215 1 23 C H2' 1 24 U H6 1.800 . 3.200 2.329 2.329 2.329 . 0 0 "[ ]" 1
216 1 23 C H3' 1 24 U H6 2.500 2.500 5.000 2.968 2.968 2.968 . 0 0 "[ ]" 1
217 1 23 C H4' 1 24 U H6 3.000 3.000 7.000 5.478 5.478 5.478 . 0 0 "[ ]" 1
218 1 23 C H5 1 24 U H5 2.500 2.500 5.000 3.909 3.909 3.909 . 0 0 "[ ]" 1
219 1 23 C H5 1 24 U H6 3.000 3.000 7.000 5.657 5.657 5.657 . 0 0 "[ ]" 1
220 1 23 C H6 1 24 U H5 3.000 3.000 7.000 4.140 4.140 4.140 . 0 0 "[ ]" 1
221 1 23 C H6 1 24 U H6 2.500 2.500 5.000 4.868 4.868 4.868 . 0 0 "[ ]" 1
222 1 24 U H1' 1 24 U H6 2.500 2.500 5.000 3.551 3.551 3.551 . 0 0 "[ ]" 1
223 1 24 U H2' 1 24 U H6 2.500 2.500 5.000 3.841 3.841 3.841 . 0 0 "[ ]" 1
224 1 24 U H1' 1 24 U H5 3.000 3.000 7.000 5.327 5.327 5.327 . 0 0 "[ ]" 1
225 1 24 U H1' 1 25 U H5 3.000 3.000 7.000 5.983 5.983 5.983 . 0 0 "[ ]" 1
226 1 24 U H1' 1 25 U H6 2.500 2.500 5.000 5.022 5.022 5.022 0.022 1 0 "[ ]" 1
227 1 24 U H2' 1 25 U H1' 3.000 3.000 7.000 4.158 4.158 4.158 . 0 0 "[ ]" 1
228 1 24 U H2' 1 25 U H5 3.000 3.000 7.000 3.309 3.309 3.309 . 0 0 "[ ]" 1
229 1 24 U H2' 1 25 U H6 1.800 . 3.200 2.338 2.338 2.338 . 0 0 "[ ]" 1
230 1 24 U H3' 1 25 U H6 2.500 2.500 5.000 3.689 3.689 3.689 . 0 0 "[ ]" 1
231 1 24 U H5 1 25 U H5 3.000 3.000 7.000 5.773 5.773 5.773 . 0 0 "[ ]" 1
232 1 24 U H5 1 25 U H6 3.000 3.000 7.000 6.967 6.967 6.967 . 0 0 "[ ]" 1
233 1 24 U H6 1 25 U H5 3.000 3.000 7.000 5.430 5.430 5.430 . 0 0 "[ ]" 1
234 1 24 U H6 1 25 U H6 3.000 3.000 7.000 5.894 5.894 5.894 . 0 0 "[ ]" 1
235 1 25 U H1' 1 25 U H6 2.500 2.500 5.000 3.607 3.607 3.607 . 0 0 "[ ]" 1
236 1 25 U H2' 1 25 U H6 2.500 2.500 5.000 3.755 3.755 3.755 . 0 0 "[ ]" 1
237 1 25 U H1' 1 25 U H5 3.000 3.000 7.000 5.374 5.374 5.374 . 0 0 "[ ]" 1
238 1 25 U H1' 1 26 C H6 2.500 2.500 5.000 5.015 5.015 5.015 0.015 1 0 "[ ]" 1
239 1 25 U H2' 1 26 C H1' 3.000 3.000 7.000 4.150 4.150 4.150 . 0 0 "[ ]" 1
240 1 25 U H2' 1 26 C H5 3.000 3.000 7.000 3.774 3.774 3.774 . 0 0 "[ ]" 1
241 1 25 U H2' 1 26 C H6 2.000 . 4.000 2.331 2.331 2.331 . 0 0 "[ ]" 1
242 1 25 U H3' 1 26 C H6 2.000 . 4.000 2.954 2.954 2.954 . 0 0 "[ ]" 1
243 1 25 U H5 1 26 C H5 2.500 2.500 5.000 3.645 3.645 3.645 . 0 0 "[ ]" 1
244 1 25 U H5 1 26 C H6 3.000 3.000 7.000 5.466 5.466 5.466 . 0 0 "[ ]" 1
245 1 25 U H6 1 26 C H5 2.500 2.500 5.000 3.908 3.908 3.908 . 0 0 "[ ]" 1
246 1 25 U H6 1 26 C H6 2.500 2.500 5.000 4.700 4.700 4.700 . 0 0 "[ ]" 1
247 1 26 C H1' 1 26 C H6 2.500 2.500 5.000 3.631 3.631 3.631 . 0 0 "[ ]" 1
248 1 26 C H2' 1 26 C H6 2.500 2.500 5.000 3.592 3.592 3.592 . 0 0 "[ ]" 1
249 1 26 C H1' 1 27 C H6 2.500 2.500 5.000 5.014 5.014 5.014 0.014 1 0 "[ ]" 1
250 1 26 C H2' 1 27 C H1' 3.000 3.000 7.000 4.231 4.231 4.231 . 0 0 "[ ]" 1
251 1 26 C H2' 1 27 C H5 2.500 2.500 5.000 3.923 3.923 3.923 . 0 0 "[ ]" 1
252 1 26 C H2' 1 27 C H6 2.000 . 4.000 2.353 2.353 2.353 . 0 0 "[ ]" 1
253 1 26 C H3' 1 27 C H6 2.500 2.500 5.000 3.234 3.234 3.234 . 0 0 "[ ]" 1
254 1 26 C H5 1 27 C H5 2.500 2.500 5.000 3.139 3.139 3.139 . 0 0 "[ ]" 1
255 1 26 C H6 1 27 C H5 2.500 2.500 5.000 3.689 3.689 3.689 . 0 0 "[ ]" 1
256 1 26 C H6 1 27 C H6 2.500 2.500 5.000 4.374 4.374 4.374 . 0 0 "[ ]" 1
257 1 27 C H1' 1 27 C H6 . 3.000 5.000 3.427 3.427 3.427 . 0 0 "[ ]" 1
258 1 27 C H2' 1 27 C H6 2.500 2.500 5.000 4.137 4.137 4.137 . 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 48
_Distance_constraint_stats_list.Viol_count 17
_Distance_constraint_stats_list.Viol_total 0.485
_Distance_constraint_stats_list.Viol_max 0.105
_Distance_constraint_stats_list.Viol_rms 0.0219
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0101
_Distance_constraint_stats_list.Viol_average_violations_only 0.0285
_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 0.031 0.031 1 0 "[ ]"
1 2 G 0.009 0.009 1 0 "[ ]"
1 3 A 0.000 0.000 . 0 "[ ]"
1 4 A 0.033 0.018 1 0 "[ ]"
1 5 G 0.000 0.000 . 0 "[ ]"
1 7 C 0.037 0.037 1 0 "[ ]"
1 8 C 0.000 0.000 . 0 "[ ]"
1 9 G 0.002 0.002 1 0 "[ ]"
1 10 G 0.025 0.025 1 0 "[ ]"
1 11 U 0.054 0.044 1 0 "[ ]"
1 12 C 0.116 0.085 1 0 "[ ]"
1 13 U 0.177 0.105 1 0 "[ ]"
1 16 G 0.177 0.105 1 0 "[ ]"
1 17 G 0.116 0.085 1 0 "[ ]"
1 18 A 0.054 0.044 1 0 "[ ]"
1 19 C 0.025 0.025 1 0 "[ ]"
1 20 C 0.002 0.002 1 0 "[ ]"
1 21 G 0.000 0.000 . 0 "[ ]"
1 22 G 0.037 0.037 1 0 "[ ]"
1 23 C 0.000 0.000 . 0 "[ ]"
1 24 U 0.033 0.018 1 0 "[ ]"
1 25 U 0.000 0.000 . 0 "[ ]"
1 26 C 0.009 0.009 1 0 "[ ]"
1 27 C 0.031 0.031 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 27 C H41 1.700 . 1.800 1.659 1.659 1.659 . 0 0 "[ ]" 2
2 1 1 G H21 1 27 C N3 3.000 2.900 3.100 2.955 2.955 2.955 . 0 0 "[ ]" 2
3 1 1 G H21 1 27 C O2 2.000 . 2.100 1.954 1.954 1.954 . 0 0 "[ ]" 2
4 1 1 G H1 1 27 C N3 1.900 . 2.000 2.031 2.031 2.031 0.031 1 0 "[ ]" 2
5 1 2 G O6 1 26 C H41 1.700 . 1.800 1.651 1.651 1.651 . 0 0 "[ ]" 2
6 1 2 G H21 1 26 C N3 3.000 2.900 3.100 3.109 3.109 3.109 0.009 1 0 "[ ]" 2
7 1 2 G H21 1 26 C O2 2.000 . 2.100 2.046 2.046 2.046 . 0 0 "[ ]" 2
8 1 2 G H1 1 26 C N3 1.900 . 2.000 1.838 1.838 1.838 . 0 0 "[ ]" 2
9 1 3 A H2 1 25 U O2 3.200 3.100 3.300 3.276 3.276 3.276 . 0 0 "[ ]" 2
10 1 3 A N1 1 25 U H3 1.900 . 2.000 1.838 1.838 1.838 . 0 0 "[ ]" 2
11 1 3 A H61 1 25 U O4 1.800 . 1.900 1.739 1.739 1.739 . 0 0 "[ ]" 2
12 1 3 A H2 1 25 U H3 2.900 2.800 3.000 2.901 2.901 2.901 . 0 0 "[ ]" 2
13 1 4 A H2 1 24 U O2 3.200 3.100 3.300 3.098 3.098 3.098 0.002 1 0 "[ ]" 2
14 1 4 A N1 1 24 U H3 1.900 . 2.000 2.018 2.018 2.018 0.018 1 0 "[ ]" 2
15 1 4 A H61 1 24 U O4 1.800 . 1.900 1.913 1.913 1.913 0.013 1 0 "[ ]" 2
16 1 4 A H2 1 24 U H3 2.900 2.800 3.000 2.932 2.932 2.932 . 0 0 "[ ]" 2
17 1 5 G O6 1 23 C H41 1.700 . 1.800 1.755 1.755 1.755 . 0 0 "[ ]" 2
18 1 5 G H21 1 23 C N3 3.000 2.900 3.100 3.096 3.096 3.096 . 0 0 "[ ]" 2
19 1 5 G H21 1 23 C O2 2.000 . 2.100 2.020 2.020 2.020 . 0 0 "[ ]" 2
20 1 5 G H1 1 23 C N3 1.900 . 2.000 1.973 1.973 1.973 . 0 0 "[ ]" 2
21 1 7 C H41 1 22 G O6 1.700 . 1.900 1.937 1.937 1.937 0.037 1 0 "[ ]" 2
22 1 7 C N3 1 22 G H21 3.000 2.800 3.200 2.983 2.983 2.983 . 0 0 "[ ]" 2
23 1 7 C O2 1 22 G H21 2.000 . 2.200 2.194 2.194 2.194 . 0 0 "[ ]" 2
24 1 7 C N3 1 22 G H1 1.900 . 2.100 2.005 2.005 2.005 . 0 0 "[ ]" 2
25 1 8 C H41 1 21 G O6 1.700 . 1.800 1.634 1.634 1.634 . 0 0 "[ ]" 2
26 1 8 C N3 1 21 G H21 3.000 2.900 3.100 2.949 2.949 2.949 . 0 0 "[ ]" 2
27 1 8 C O2 1 21 G H21 2.000 . 2.100 2.059 2.059 2.059 . 0 0 "[ ]" 2
28 1 8 C N3 1 21 G H1 1.900 . 2.000 1.935 1.935 1.935 . 0 0 "[ ]" 2
29 1 9 G O6 1 20 C H41 1.700 . 1.800 1.690 1.690 1.690 . 0 0 "[ ]" 2
30 1 9 G H21 1 20 C N3 3.000 2.900 3.100 2.898 2.898 2.898 0.002 1 0 "[ ]" 2
31 1 9 G H21 1 20 C O2 2.000 . 2.100 1.923 1.923 1.923 . 0 0 "[ ]" 2
32 1 9 G H1 1 20 C N3 1.900 . 2.000 1.872 1.872 1.872 . 0 0 "[ ]" 2
33 1 10 G O6 1 19 C H41 1.700 . 1.800 1.794 1.794 1.794 . 0 0 "[ ]" 2
34 1 10 G H21 1 19 C N3 3.000 2.900 3.100 2.968 2.968 2.968 . 0 0 "[ ]" 2
35 1 10 G H21 1 19 C O2 2.000 . 2.100 2.125 2.125 2.125 0.025 1 0 "[ ]" 2
36 1 10 G H1 1 19 C N3 1.900 . 2.000 1.889 1.889 1.889 . 0 0 "[ ]" 2
37 1 11 U O2 1 18 A H2 3.200 3.100 3.300 3.142 3.142 3.142 . 0 0 "[ ]" 2
38 1 11 U H3 1 18 A N1 1.900 . 2.000 2.044 2.044 2.044 0.044 1 0 "[ ]" 2
39 1 11 U O4 1 18 A H61 1.800 . 1.900 1.909 1.909 1.909 0.009 1 0 "[ ]" 2
40 1 11 U H3 1 18 A H2 2.900 2.800 3.000 2.799 2.799 2.799 0.001 1 0 "[ ]" 2
41 1 12 C H41 1 17 G O6 1.700 . 1.800 1.820 1.820 1.820 0.020 1 0 "[ ]" 2
42 1 12 C N3 1 17 G H21 3.000 2.900 3.100 3.111 3.111 3.111 0.011 1 0 "[ ]" 2
43 1 12 C O2 1 17 G H21 2.000 . 2.100 2.185 2.185 2.185 0.085 1 0 "[ ]" 2
44 1 12 C N3 1 17 G H1 1.900 . 2.000 1.947 1.947 1.947 . 0 0 "[ ]" 2
45 1 13 U O2 1 16 G H1 1.900 . 2.100 2.123 2.123 2.123 0.023 1 0 "[ ]" 2
46 1 13 U O2 1 16 G H21 2.400 2.200 2.600 2.564 2.564 2.564 . 0 0 "[ ]" 2
47 1 13 U H3 1 16 G H21 3.800 3.600 4.000 4.048 4.048 4.048 0.048 1 0 "[ ]" 2
48 1 13 U H3 1 16 G H1 4.400 4.200 4.600 4.095 4.095 4.095 0.105 1 0 "[ ]" 2
stop_
save_
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