NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
375599 |
1f78   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1f78
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 270
_Distance_constraint_stats_list.Viol_count 32
_Distance_constraint_stats_list.Viol_total 1.829
_Distance_constraint_stats_list.Viol_max 0.277
_Distance_constraint_stats_list.Viol_rms 0.0269
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0068
_Distance_constraint_stats_list.Viol_average_violations_only 0.0572
_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 0.251 0.097 1 0 "[ ]"
1 2 G 0.251 0.097 1 0 "[ ]"
1 3 A 0.020 0.020 1 0 "[ ]"
1 4 A 0.047 0.027 1 0 "[ ]"
1 5 G 0.000 0.000 . 0 "[ ]"
1 6 U 0.092 0.043 1 0 "[ ]"
1 7 C 0.082 0.043 1 0 "[ ]"
1 8 C 0.036 0.019 1 0 "[ ]"
1 9 G 0.090 0.028 1 0 "[ ]"
1 10 G 0.139 0.063 1 0 "[ ]"
1 11 U 0.310 0.139 1 0 "[ ]"
1 12 C 0.423 0.199 1 0 "[ ]"
1 13 U 0.199 0.199 1 0 "[ ]"
1 14 U 0.377 0.277 1 0 "[ ]"
1 15 C 0.435 0.277 1 0 "[ ]"
1 16 G 0.153 0.088 1 0 "[ ]"
1 17 G 0.095 0.088 1 0 "[ ]"
1 18 A 0.027 0.027 1 0 "[ ]"
1 19 C 0.027 0.027 1 0 "[ ]"
1 20 C 0.000 0.000 . 0 "[ ]"
1 21 G 0.179 0.122 1 0 "[ ]"
1 22 G 0.220 0.122 1 0 "[ ]"
1 23 C 0.075 0.041 1 0 "[ ]"
1 24 U 0.052 0.034 1 0 "[ ]"
1 25 U 0.029 0.018 1 0 "[ ]"
1 26 C 0.011 0.011 1 0 "[ ]"
1 27 C 0.000 0.000 . 0 "[ ]"
2 1 NCO 0.027 0.027 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 3.878 3.878 3.878 . 0 0 "[ ]" 1
2 1 1 G H2' 1 1 G H8 2.000 . 4.000 2.369 2.369 2.369 . 0 0 "[ ]" 1
3 1 1 G H1' 1 2 G H8 2.000 . 4.000 4.058 4.058 4.058 0.058 1 0 "[ ]" 1
4 1 1 G H2' 1 2 G H8 1.800 . 3.200 2.274 2.274 2.274 . 0 0 "[ ]" 1
5 1 1 G H2' 1 2 G H1' 2.500 2.500 5.000 5.060 5.060 5.060 0.060 1 0 "[ ]" 1
6 1 1 G H3' 1 2 G H8 2.000 . 4.000 4.097 4.097 4.097 0.097 1 0 "[ ]" 1
7 1 1 G H4' 1 2 G H8 2.500 2.500 5.000 4.985 4.985 4.985 . 0 0 "[ ]" 1
8 1 1 G H8 1 2 G H8 2.500 2.500 4.500 4.536 4.536 4.536 0.036 1 0 "[ ]" 1
9 1 2 G H1' 1 2 G H8 2.000 . 4.000 3.783 3.783 3.783 . 0 0 "[ ]" 1
10 1 2 G H2' 1 2 G H8 2.000 . 5.000 3.933 3.933 3.933 . 0 0 "[ ]" 1
11 1 2 G H1' 1 3 A H8 2.500 2.500 5.000 4.944 4.944 4.944 . 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 4.371 4.371 4.371 . 0 0 "[ ]" 1
14 1 2 G H3' 1 3 A H8 2.500 2.500 5.000 3.176 3.176 3.176 . 0 0 "[ ]" 1
15 1 2 G H8 1 3 A H8 2.500 2.500 5.000 4.780 4.780 4.780 . 0 0 "[ ]" 1
16 1 3 A H1' 1 3 A H8 2.000 . 4.000 3.849 3.849 3.849 . 0 0 "[ ]" 1
17 1 3 A H2' 1 3 A H8 2.000 . 5.000 3.680 3.680 3.680 . 0 0 "[ ]" 1
18 1 3 A H1' 1 3 A H2 3.000 3.000 7.000 4.576 4.576 4.576 . 0 0 "[ ]" 1
19 1 3 A H1' 1 4 A H8 2.500 2.500 5.000 5.020 5.020 5.020 0.020 1 0 "[ ]" 1
20 1 3 A H2' 1 4 A H8 1.800 . 3.200 2.332 2.332 2.332 . 0 0 "[ ]" 1
21 1 3 A H2' 1 4 A H1' 3.000 3.000 7.000 3.817 3.817 3.817 . 0 0 "[ ]" 1
22 1 3 A H3' 1 4 A H8 2.500 2.500 5.000 3.572 3.572 3.572 . 0 0 "[ ]" 1
23 1 3 A H4' 1 4 A H8 3.000 3.000 7.000 5.868 5.868 5.868 . 0 0 "[ ]" 1
24 1 3 A H8 1 4 A H8 2.500 2.500 5.000 4.879 4.879 4.879 . 0 0 "[ ]" 1
25 1 3 A H2 1 4 A H1' 2.000 . 4.000 3.815 3.815 3.815 . 0 0 "[ ]" 1
26 1 3 A H2 1 4 A H2 2.000 . 5.000 4.873 4.873 4.873 . 0 0 "[ ]" 1
27 1 3 A H2 1 26 C H1' 2.000 . 4.000 3.849 3.849 3.849 . 0 0 "[ ]" 1
28 1 4 A H1' 1 4 A H8 2.000 . 4.000 3.789 3.789 3.789 . 0 0 "[ ]" 1
29 1 4 A H2' 1 4 A H8 2.000 . 5.000 3.863 3.863 3.863 . 0 0 "[ ]" 1
30 1 4 A H1' 1 4 A H2 3.000 3.000 7.000 4.667 4.667 4.667 . 0 0 "[ ]" 1
31 1 4 A H1' 1 5 G H8 2.500 2.500 5.000 4.887 4.887 4.887 . 0 0 "[ ]" 1
32 1 4 A H2' 1 5 G H8 1.800 . 3.200 2.337 2.337 2.337 . 0 0 "[ ]" 1
33 1 4 A H2' 1 5 G H1' 2.500 2.500 5.000 4.385 4.385 4.385 . 0 0 "[ ]" 1
34 1 4 A H3' 1 5 G H8 2.500 2.500 5.000 3.499 3.499 3.499 . 0 0 "[ ]" 1
35 1 4 A H4' 1 5 G H8 3.000 3.000 7.000 5.932 5.932 5.932 . 0 0 "[ ]" 1
36 1 4 A H8 1 5 G H8 3.000 3.000 7.000 4.610 4.610 4.610 . 0 0 "[ ]" 1
37 1 4 A H2 1 5 G H1' 2.500 2.500 5.000 4.358 4.358 4.358 . 0 0 "[ ]" 1
38 1 4 A H2 1 25 U H1' 2.000 . 4.000 3.518 3.518 3.518 . 0 0 "[ ]" 1
39 1 5 G H1' 1 5 G H8 2.000 . 4.000 3.850 3.850 3.850 . 0 0 "[ ]" 1
40 1 5 G H2' 1 5 G H8 1.800 . 3.200 3.114 3.114 3.114 . 0 0 "[ ]" 1
41 1 5 G H3' 1 5 G H8 2.500 2.500 5.000 4.734 4.734 4.734 . 0 0 "[ ]" 1
42 1 5 G H1' 1 6 U H3' 2.000 . 5.000 4.239 4.239 4.239 . 0 0 "[ ]" 1
43 1 5 G H2' 1 6 U H5 3.000 3.000 7.000 6.781 6.781 6.781 . 0 0 "[ ]" 1
44 1 5 G H1' 1 7 C H6 3.000 3.000 7.000 6.037 6.037 6.037 . 0 0 "[ ]" 1
45 1 5 G H1' 1 7 C H5 2.500 2.500 5.000 4.030 4.030 4.030 . 0 0 "[ ]" 1
46 1 5 G H2' 1 7 C H6 2.500 2.500 5.000 4.914 4.914 4.914 . 0 0 "[ ]" 1
47 1 5 G H2' 1 7 C H5 2.000 . 4.000 3.042 3.042 3.042 . 0 0 "[ ]" 1
48 1 5 G H8 1 7 C H5 3.000 3.000 7.000 5.512 5.512 5.512 . 0 0 "[ ]" 1
49 1 6 U H1' 1 6 U H6 2.000 . 4.000 3.628 3.628 3.628 . 0 0 "[ ]" 1
50 1 6 U H2' 1 6 U H6 1.800 . 3.200 3.210 3.210 3.210 0.010 1 0 "[ ]" 1
51 1 6 U H3' 1 6 U H6 2.000 . 4.000 3.661 3.661 3.661 . 0 0 "[ ]" 1
52 1 6 U H1' 1 7 C H5 2.500 2.500 5.000 5.039 5.039 5.039 0.039 1 0 "[ ]" 1
53 1 6 U H1' 1 7 C H6 3.000 3.000 7.000 4.452 4.452 4.452 . 0 0 "[ ]" 1
54 1 6 U H2' 1 7 C H5 2.500 2.500 5.000 2.457 2.457 2.457 0.043 1 0 "[ ]" 1
55 1 6 U H2' 1 7 C H6 2.500 2.500 5.000 3.239 3.239 3.239 . 0 0 "[ ]" 1
56 1 6 U H3' 1 7 C H6 3.000 3.000 7.000 3.419 3.419 3.419 . 0 0 "[ ]" 1
57 1 7 C H1' 1 7 C H6 2.000 . 4.000 3.587 3.587 3.587 . 0 0 "[ ]" 1
58 1 7 C H2' 1 7 C H6 2.500 2.500 5.000 3.747 3.747 3.747 . 0 0 "[ ]" 1
59 1 7 C H1' 1 7 C H5 3.000 3.000 7.000 5.337 5.337 5.337 . 0 0 "[ ]" 1
60 1 7 C H1' 1 8 C H6 2.500 2.500 5.000 4.849 4.849 4.849 . 0 0 "[ ]" 1
61 1 7 C H2' 1 8 C H6 1.800 . 3.200 2.367 2.367 2.367 . 0 0 "[ ]" 1
62 1 7 C H3' 1 8 C H6 2.500 2.500 5.000 4.040 4.040 4.040 . 0 0 "[ ]" 1
63 1 7 C H6 1 8 C H6 3.000 3.000 7.000 6.000 6.000 6.000 . 0 0 "[ ]" 1
64 1 7 C H6 1 8 C H5 2.500 2.500 5.000 4.944 4.944 4.944 . 0 0 "[ ]" 1
65 1 7 C H5 1 8 C H5 3.000 3.000 7.000 5.322 5.322 5.322 . 0 0 "[ ]" 1
66 1 8 C H1' 1 8 C H6 2.000 . 4.000 3.660 3.660 3.660 . 0 0 "[ ]" 1
67 1 8 C H2' 1 8 C H6 2.500 2.500 5.000 3.571 3.571 3.571 . 0 0 "[ ]" 1
68 1 8 C H1' 1 8 C H5 3.000 3.000 7.000 5.398 5.398 5.398 . 0 0 "[ ]" 1
69 1 8 C H1' 1 9 G H8 2.500 2.500 5.000 5.019 5.019 5.019 0.019 1 0 "[ ]" 1
70 1 8 C H1' 1 9 G H1' 3.000 3.000 7.000 5.153 5.153 5.153 . 0 0 "[ ]" 1
71 1 8 C H2' 1 9 G H8 1.800 . 3.200 2.332 2.332 2.332 . 0 0 "[ ]" 1
72 1 8 C H2' 1 9 G H1' 2.500 2.500 5.000 4.035 4.035 4.035 . 0 0 "[ ]" 1
73 1 8 C H3' 1 9 G H8 2.500 2.500 5.000 3.585 3.585 3.585 . 0 0 "[ ]" 1
74 1 8 C H6 1 9 G H8 2.500 2.500 5.000 5.018 5.018 5.018 0.018 1 0 "[ ]" 1
75 1 9 G H1' 1 9 G H8 2.500 2.500 5.000 3.846 3.846 3.846 . 0 0 "[ ]" 1
76 1 9 G H2' 1 9 G H8 2.500 2.500 5.000 3.691 3.691 3.691 . 0 0 "[ ]" 1
77 1 9 G H1' 1 10 G H8 2.500 2.500 5.000 5.028 5.028 5.028 0.028 1 0 "[ ]" 1
78 1 9 G H2' 1 10 G H8 1.800 . 3.200 2.326 2.326 2.326 . 0 0 "[ ]" 1
79 1 9 G H2' 1 10 G H1' 2.500 2.500 5.000 4.310 4.310 4.310 . 0 0 "[ ]" 1
80 1 9 G H3' 1 10 G H8 2.000 . 4.000 3.617 3.617 3.617 . 0 0 "[ ]" 1
81 1 9 G H8 1 10 G H8 2.500 2.500 5.000 5.026 5.026 5.026 0.026 1 0 "[ ]" 1
82 1 10 G H1' 1 11 U H6 2.500 2.500 5.000 5.023 5.023 5.023 0.023 1 0 "[ ]" 1
83 1 10 G H1' 1 11 U H5 3.000 3.000 6.000 5.176 5.176 5.176 . 0 0 "[ ]" 1
84 1 10 G H2' 1 11 U H6 1.800 . 3.200 2.300 2.300 2.300 . 0 0 "[ ]" 1
85 1 10 G H2' 1 11 U H5 2.000 . 4.000 3.017 3.017 3.017 . 0 0 "[ ]" 1
86 1 10 G H2' 1 11 U H1' 2.500 2.500 5.000 4.570 4.570 4.570 . 0 0 "[ ]" 1
87 1 10 G H3' 1 11 U H6 2.500 2.500 5.000 3.522 3.522 3.522 . 0 0 "[ ]" 1
88 1 10 G H8 1 11 U H6 2.500 2.500 5.000 5.063 5.063 5.063 0.063 1 0 "[ ]" 1
89 1 10 G H8 1 11 U H5 2.000 . 4.000 3.669 3.669 3.669 . 0 0 "[ ]" 1
90 1 11 U H1' 1 11 U H6 2.000 . 4.000 3.647 3.647 3.647 . 0 0 "[ ]" 1
91 1 11 U H2' 1 11 U H6 2.500 2.500 5.000 3.665 3.665 3.665 . 0 0 "[ ]" 1
92 1 11 U H1' 1 11 U H5 3.000 3.000 7.000 5.389 5.389 5.389 . 0 0 "[ ]" 1
93 1 11 U H1' 1 12 C H6 2.000 . 4.000 4.139 4.139 4.139 0.139 1 0 "[ ]" 1
94 1 11 U H2' 1 12 C H1' 2.500 2.500 5.000 5.037 5.037 5.037 0.037 1 0 "[ ]" 1
95 1 11 U H2' 1 12 C H6 1.800 . 3.200 2.186 2.186 2.186 . 0 0 "[ ]" 1
96 1 11 U H2' 1 12 C H5 2.000 . 4.000 3.747 3.747 3.747 . 0 0 "[ ]" 1
97 1 11 U H3' 1 12 C H6 2.000 . 4.000 4.048 4.048 4.048 0.048 1 0 "[ ]" 1
98 1 11 U H6 1 12 C H6 3.000 3.000 7.000 4.756 4.756 4.756 . 0 0 "[ ]" 1
99 1 11 U H6 1 12 C H5 2.500 2.500 5.000 4.171 4.171 4.171 . 0 0 "[ ]" 1
100 1 11 U H5 1 12 C H5 2.000 . 4.000 3.672 3.672 3.672 . 0 0 "[ ]" 1
101 1 12 C H1' 1 12 C H6 2.000 . 4.000 3.436 3.436 3.436 . 0 0 "[ ]" 1
102 1 12 C H2' 1 12 C H6 2.500 2.500 5.000 4.112 4.112 4.112 . 0 0 "[ ]" 1
103 1 12 C H1' 1 13 U H6 2.000 . 4.000 4.199 4.199 4.199 0.199 1 0 "[ ]" 1
104 1 12 C H2' 1 13 U H1' 3.000 3.000 7.000 3.858 3.858 3.858 . 0 0 "[ ]" 1
105 1 12 C H2' 1 13 U H6 1.800 . 3.200 2.260 2.260 2.260 . 0 0 "[ ]" 1
106 1 12 C H3' 1 13 U H6 2.000 . 4.000 2.290 2.290 2.290 . 0 0 "[ ]" 1
107 1 12 C H6 1 13 U H6 3.000 3.000 7.000 3.528 3.528 3.528 . 0 0 "[ ]" 1
108 1 12 C H6 1 13 U H5 2.500 2.500 5.000 3.152 3.152 3.152 . 0 0 "[ ]" 1
109 1 12 C H5 1 13 U H5 2.500 2.500 5.000 3.002 3.002 3.002 . 0 0 "[ ]" 1
110 1 13 U H1' 1 13 U H6 2.000 . 4.000 3.387 3.387 3.387 . 0 0 "[ ]" 1
111 1 13 U H2' 1 13 U H6 2.500 2.500 5.000 4.164 4.164 4.164 . 0 0 "[ ]" 1
112 1 13 U H1' 1 14 U H5 3.000 3.000 7.000 5.879 5.879 5.879 . 0 0 "[ ]" 1
113 1 13 U H3' 1 14 U H5 3.000 3.000 7.000 5.185 5.185 5.185 . 0 0 "[ ]" 1
114 1 13 U H4' 1 14 U H5 2.000 . 4.000 2.845 2.845 2.845 . 0 0 "[ ]" 1
115 1 13 U H2' 1 14 U H6 3.000 3.000 7.000 4.882 4.882 4.882 . 0 0 "[ ]" 1
116 1 13 U H1' 1 15 C H5 2.500 2.500 5.000 3.416 3.416 3.416 . 0 0 "[ ]" 1
117 1 13 U H2' 1 15 C H5 2.000 . 4.000 3.959 3.959 3.959 . 0 0 "[ ]" 1
118 1 13 U H2' 1 15 C H6 3.000 3.000 7.000 4.146 4.146 4.146 . 0 0 "[ ]" 1
119 1 13 U H3' 1 15 C H5 3.000 3.000 7.000 4.572 4.572 4.572 . 0 0 "[ ]" 1
120 1 13 U H6 1 15 C H5 3.000 3.000 7.000 6.048 6.048 6.048 . 0 0 "[ ]" 1
121 1 14 U H1' 1 14 U H6 2.000 . 4.000 3.708 3.708 3.708 . 0 0 "[ ]" 1
122 1 14 U H2' 1 14 U H6 1.800 . 3.200 2.612 2.612 2.612 . 0 0 "[ ]" 1
123 1 14 U H2' 1 15 C H6 2.500 2.500 5.000 3.187 3.187 3.187 . 0 0 "[ ]" 1
124 1 14 U H2' 1 15 C H5 2.500 2.500 5.000 2.960 2.960 2.960 . 0 0 "[ ]" 1
125 1 14 U H3' 1 15 C H5 2.000 . 4.000 3.971 3.971 3.971 . 0 0 "[ ]" 1
126 1 14 U H3' 1 15 C H6 2.000 . 4.000 2.493 2.493 2.493 . 0 0 "[ ]" 1
127 1 14 U H4' 1 15 C H5 2.500 2.500 5.000 5.059 5.059 5.059 0.059 1 0 "[ ]" 1
128 1 14 U H4' 1 15 C H6 2.000 . 4.000 4.277 4.277 4.277 0.277 1 0 "[ ]" 1
129 1 14 U H5' 1 15 C H5 2.000 . 4.000 3.630 3.630 3.630 . 0 0 "[ ]" 1
130 1 14 U H5'' 1 15 C H5 2.000 . 4.000 2.233 2.233 2.233 . 0 0 "[ ]" 1
131 1 14 U H6 1 15 C H6 2.000 . 4.000 4.041 4.041 4.041 0.041 1 0 "[ ]" 1
132 1 15 C H2' 1 15 C H5 2.500 2.500 5.000 4.603 4.603 4.603 . 0 0 "[ ]" 1
133 1 15 C H1' 1 15 C H6 2.500 2.500 5.000 3.540 3.540 3.540 . 0 0 "[ ]" 1
134 1 15 C H2' 1 15 C H6 2.000 . 4.000 2.220 2.220 2.220 . 0 0 "[ ]" 1
135 1 15 C H3' 1 16 G H1' 3.000 3.000 7.000 5.714 5.714 5.714 . 0 0 "[ ]" 1
136 1 15 C H4' 1 16 G H1' 3.000 3.000 7.000 4.438 4.438 4.438 . 0 0 "[ ]" 1
137 1 15 C H4' 1 16 G H3' 3.000 3.000 7.000 7.059 7.059 7.059 0.059 1 0 "[ ]" 1
138 1 16 G H1' 1 16 G H8 1.800 . 3.200 2.972 2.972 2.972 . 0 0 "[ ]" 1
139 1 16 G H2' 1 16 G H8 2.500 2.500 5.000 2.570 2.570 2.570 . 0 0 "[ ]" 1
140 1 16 G H1' 1 17 G H1' 2.500 2.500 5.000 4.834 4.834 4.834 . 0 0 "[ ]" 1
141 1 16 G H2' 1 17 G H8 2.500 2.500 5.000 3.396 3.396 3.396 . 0 0 "[ ]" 1
142 1 16 G H3' 1 17 G H1' 2.500 2.500 5.000 4.363 4.363 4.363 . 0 0 "[ ]" 1
143 1 16 G H3' 1 17 G H8 2.500 2.500 5.000 2.493 2.493 2.493 0.007 1 0 "[ ]" 1
144 1 16 G H8 1 17 G H8 2.500 2.500 5.000 5.088 5.088 5.088 0.088 1 0 "[ ]" 1
145 1 17 G H1' 1 17 G H8 2.000 . 4.000 3.845 3.845 3.845 . 0 0 "[ ]" 1
146 1 17 G H2' 1 17 G H8 2.500 2.500 5.000 3.599 3.599 3.599 . 0 0 "[ ]" 1
147 1 17 G H1' 1 18 A H8 2.500 2.500 5.000 4.646 4.646 4.646 . 0 0 "[ ]" 1
148 1 17 G H2' 1 18 A H1' 2.500 2.500 5.000 3.958 3.958 3.958 . 0 0 "[ ]" 1
149 1 17 G H2' 1 18 A H8 1.800 . 3.200 2.343 2.343 2.343 . 0 0 "[ ]" 1
150 1 17 G H8 1 18 A H8 2.000 . 4.000 3.885 3.885 3.885 . 0 0 "[ ]" 1
151 1 18 A H1' 1 18 A H8 2.500 2.500 5.000 3.793 3.793 3.793 . 0 0 "[ ]" 1
152 1 18 A H2' 1 18 A H8 2.500 2.500 5.000 3.858 3.858 3.858 . 0 0 "[ ]" 1
153 1 18 A H1' 1 18 A H2 3.000 3.000 7.000 4.665 4.665 4.665 . 0 0 "[ ]" 1
154 1 18 A H1' 1 19 C H1' 3.000 3.000 7.000 6.047 6.047 6.047 . 0 0 "[ ]" 1
155 1 18 A H1' 1 19 C H5 3.000 3.000 7.000 5.677 5.677 5.677 . 0 0 "[ ]" 1
156 1 18 A H1' 1 19 C H6 2.500 2.500 5.000 5.027 5.027 5.027 0.027 1 0 "[ ]" 1
157 1 18 A H2' 1 19 C H1' 2.500 2.500 5.000 4.400 4.400 4.400 . 0 0 "[ ]" 1
158 1 18 A H2' 1 19 C H5 2.000 . 4.000 3.628 3.628 3.628 . 0 0 "[ ]" 1
159 1 18 A H2' 1 19 C H6 2.000 . 4.000 2.315 2.315 2.315 . 0 0 "[ ]" 1
160 1 18 A H3' 1 19 C H6 2.500 2.500 5.000 3.496 3.496 3.496 . 0 0 "[ ]" 1
161 1 18 A H8 1 19 C H5 2.500 2.500 5.000 3.923 3.923 3.923 . 0 0 "[ ]" 1
162 1 18 A H8 1 19 C H6 2.500 2.500 5.000 4.963 4.963 4.963 . 0 0 "[ ]" 1
163 1 18 A H2 1 19 C H1' 2.000 . 4.000 3.990 3.990 3.990 . 0 0 "[ ]" 1
164 1 12 C H1' 1 18 A H2 2.500 2.500 5.000 4.432 4.432 4.432 . 0 0 "[ ]" 1
165 1 19 C H1' 1 19 C H6 2.000 . 4.000 3.693 3.693 3.693 . 0 0 "[ ]" 1
166 1 19 C H2' 1 19 C H6 2.500 2.500 5.000 3.324 3.324 3.324 . 0 0 "[ ]" 1
167 1 19 C H1' 1 19 C H5 3.000 3.000 7.000 5.422 5.422 5.422 . 0 0 "[ ]" 1
168 1 19 C H1' 1 20 C H1' 3.000 3.000 7.000 6.346 6.346 6.346 . 0 0 "[ ]" 1
169 1 19 C H1' 1 20 C H5 3.000 3.000 7.000 5.498 5.498 5.498 . 0 0 "[ ]" 1
170 1 19 C H1' 1 20 C H6 2.500 2.500 5.000 4.979 4.979 4.979 . 0 0 "[ ]" 1
171 1 19 C H2' 1 20 C H1' 2.500 2.500 5.000 4.852 4.852 4.852 . 0 0 "[ ]" 1
172 1 19 C H2' 1 20 C H5 2.500 2.500 5.000 3.402 3.402 3.402 . 0 0 "[ ]" 1
173 1 19 C H2' 1 20 C H6 2.000 . 4.000 2.330 2.330 2.330 . 0 0 "[ ]" 1
174 1 19 C H3' 1 20 C H6 3.000 3.000 7.000 3.893 3.893 3.893 . 0 0 "[ ]" 1
175 1 19 C H5 1 20 C H5 2.500 2.500 5.000 3.854 3.854 3.854 . 0 0 "[ ]" 1
176 1 19 C H5 1 20 C H6 3.000 3.000 7.000 5.679 5.679 5.679 . 0 0 "[ ]" 1
177 1 19 C H6 1 20 C H5 2.500 2.500 5.000 4.121 4.121 4.121 . 0 0 "[ ]" 1
178 1 19 C H6 1 20 C H6 2.500 2.500 5.000 4.873 4.873 4.873 . 0 0 "[ ]" 1
179 1 20 C H1' 1 20 C H6 2.000 . 4.000 3.702 3.702 3.702 . 0 0 "[ ]" 1
180 1 20 C H2' 1 20 C H6 2.500 2.500 5.000 3.275 3.275 3.275 . 0 0 "[ ]" 1
181 1 20 C H1' 1 20 C H5 3.000 3.000 7.000 5.429 5.429 5.429 . 0 0 "[ ]" 1
182 1 20 C H1' 1 21 G H8 2.500 2.500 5.000 4.977 4.977 4.977 . 0 0 "[ ]" 1
183 1 20 C H2' 1 21 G H1' 2.500 2.500 5.000 4.320 4.320 4.320 . 0 0 "[ ]" 1
184 1 20 C H2' 1 21 G H8 1.800 . 3.200 2.335 2.335 2.335 . 0 0 "[ ]" 1
185 1 20 C H3' 1 21 G H8 2.500 2.500 5.000 3.951 3.951 3.951 . 0 0 "[ ]" 1
186 1 20 C H5 1 21 G H8 3.000 3.000 7.000 5.816 5.816 5.816 . 0 0 "[ ]" 1
187 1 20 C H6 1 21 G H8 2.500 2.500 5.000 4.947 4.947 4.947 . 0 0 "[ ]" 1
188 1 21 G H1' 1 21 G H8 2.000 . 4.000 3.861 3.861 3.861 . 0 0 "[ ]" 1
189 1 21 G H2' 1 21 G H8 2.500 2.500 5.000 3.591 3.591 3.591 . 0 0 "[ ]" 1
190 1 21 G H1' 1 22 G H8 2.500 2.500 5.000 5.057 5.057 5.057 0.057 1 0 "[ ]" 1
191 1 21 G H2' 1 22 G H1' 3.000 3.000 7.000 4.335 4.335 4.335 . 0 0 "[ ]" 1
192 1 21 G H2' 1 22 G H8 1.800 . 3.200 2.297 2.297 2.297 . 0 0 "[ ]" 1
193 1 21 G H3' 1 22 G H8 2.000 . 4.000 2.922 2.922 2.922 . 0 0 "[ ]" 1
194 1 21 G H4' 1 22 G H8 2.500 2.500 5.000 5.122 5.122 5.122 0.122 1 0 "[ ]" 1
195 1 21 G H8 1 22 G H8 2.500 2.500 5.000 4.754 4.754 4.754 . 0 0 "[ ]" 1
196 1 22 G H1' 1 22 G H8 2.000 . 4.000 3.785 3.785 3.785 . 0 0 "[ ]" 1
197 1 22 G H2' 1 22 G H8 2.500 2.500 5.000 3.978 3.978 3.978 . 0 0 "[ ]" 1
198 1 22 G H1' 1 23 C H1' 3.000 3.000 7.000 6.172 6.172 6.172 . 0 0 "[ ]" 1
199 1 22 G H1' 1 23 C H5 3.000 3.000 7.000 5.119 5.119 5.119 . 0 0 "[ ]" 1
200 1 22 G H1' 1 23 C H6 2.500 2.500 5.000 4.934 4.934 4.934 . 0 0 "[ ]" 1
201 1 22 G H2' 1 23 C H1' 2.500 2.500 5.000 3.911 3.911 3.911 . 0 0 "[ ]" 1
202 1 22 G H2' 1 23 C H5 2.000 . 4.000 3.515 3.515 3.515 . 0 0 "[ ]" 1
203 1 22 G H2' 1 23 C H6 2.000 . 4.000 2.329 2.329 2.329 . 0 0 "[ ]" 1
204 1 22 G H3' 1 23 C H6 2.000 . 4.000 2.346 2.346 2.346 . 0 0 "[ ]" 1
205 1 22 G H4' 1 23 C H6 2.500 2.500 5.000 5.041 5.041 5.041 0.041 1 0 "[ ]" 1
206 1 22 G H8 1 23 C H5 2.500 2.500 5.000 2.821 2.821 2.821 . 0 0 "[ ]" 1
207 1 22 G H8 1 23 C H6 2.500 2.500 5.000 4.480 4.480 4.480 . 0 0 "[ ]" 1
208 1 23 C H1' 1 23 C H6 2.000 . 4.000 3.595 3.595 3.595 . 0 0 "[ ]" 1
209 1 23 C H2' 1 23 C H6 2.500 2.500 5.000 3.830 3.830 3.830 . 0 0 "[ ]" 1
210 1 23 C H1' 1 23 C H5 3.000 3.000 7.000 5.346 5.346 5.346 . 0 0 "[ ]" 1
211 1 23 C H1' 1 24 U H5 3.000 3.000 7.000 5.687 5.687 5.687 . 0 0 "[ ]" 1
212 1 23 C H1' 1 24 U H6 2.500 2.500 5.000 5.034 5.034 5.034 0.034 1 0 "[ ]" 1
213 1 23 C H2' 1 24 U H1' 3.000 3.000 7.000 3.982 3.982 3.982 . 0 0 "[ ]" 1
214 1 23 C H2' 1 24 U H5 3.000 3.000 7.000 3.688 3.688 3.688 . 0 0 "[ ]" 1
215 1 23 C H2' 1 24 U H6 1.800 . 3.200 2.326 2.326 2.326 . 0 0 "[ ]" 1
216 1 23 C H3' 1 24 U H6 2.500 2.500 5.000 3.088 3.088 3.088 . 0 0 "[ ]" 1
217 1 23 C H4' 1 24 U H6 3.000 3.000 7.000 5.562 5.562 5.562 . 0 0 "[ ]" 1
218 1 23 C H5 1 24 U H5 2.500 2.500 5.000 3.920 3.920 3.920 . 0 0 "[ ]" 1
219 1 23 C H5 1 24 U H6 3.000 3.000 7.000 5.685 5.685 5.685 . 0 0 "[ ]" 1
220 1 23 C H6 1 24 U H5 3.000 3.000 7.000 4.202 4.202 4.202 . 0 0 "[ ]" 1
221 1 23 C H6 1 24 U H6 2.500 2.500 5.000 4.939 4.939 4.939 . 0 0 "[ ]" 1
222 1 24 U H1' 1 24 U H6 2.500 2.500 5.000 3.566 3.566 3.566 . 0 0 "[ ]" 1
223 1 24 U H2' 1 24 U H6 2.500 2.500 5.000 3.797 3.797 3.797 . 0 0 "[ ]" 1
224 1 24 U H1' 1 24 U H5 3.000 3.000 7.000 5.341 5.341 5.341 . 0 0 "[ ]" 1
225 1 24 U H1' 1 25 U H5 3.000 3.000 7.000 6.175 6.175 6.175 . 0 0 "[ ]" 1
226 1 24 U H1' 1 25 U H6 2.500 2.500 5.000 5.018 5.018 5.018 0.018 1 0 "[ ]" 1
227 1 24 U H2' 1 25 U H1' 3.000 3.000 7.000 4.056 4.056 4.056 . 0 0 "[ ]" 1
228 1 24 U H2' 1 25 U H5 3.000 3.000 7.000 3.490 3.490 3.490 . 0 0 "[ ]" 1
229 1 24 U H2' 1 25 U H6 1.800 . 3.200 2.332 2.332 2.332 . 0 0 "[ ]" 1
230 1 24 U H3' 1 25 U H6 2.500 2.500 5.000 3.745 3.745 3.745 . 0 0 "[ ]" 1
231 1 24 U H5 1 25 U H5 3.000 3.000 7.000 5.883 5.883 5.883 . 0 0 "[ ]" 1
232 1 24 U H5 1 25 U H6 3.000 3.000 7.000 6.872 6.872 6.872 . 0 0 "[ ]" 1
233 1 24 U H6 1 25 U H5 3.000 3.000 7.000 5.595 5.595 5.595 . 0 0 "[ ]" 1
234 1 24 U H6 1 25 U H6 3.000 3.000 7.000 5.830 5.830 5.830 . 0 0 "[ ]" 1
235 1 25 U H1' 1 25 U H6 2.500 2.500 5.000 3.609 3.609 3.609 . 0 0 "[ ]" 1
236 1 25 U H2' 1 25 U H6 2.500 2.500 5.000 3.734 3.734 3.734 . 0 0 "[ ]" 1
237 1 25 U H1' 1 25 U H5 3.000 3.000 7.000 5.376 5.376 5.376 . 0 0 "[ ]" 1
238 1 25 U H1' 1 26 C H6 2.500 2.500 5.000 5.011 5.011 5.011 0.011 1 0 "[ ]" 1
239 1 25 U H2' 1 26 C H1' 3.000 3.000 7.000 4.834 4.834 4.834 . 0 0 "[ ]" 1
240 1 25 U H2' 1 26 C H5 3.000 3.000 7.000 3.573 3.573 3.573 . 0 0 "[ ]" 1
241 1 25 U H2' 1 26 C H6 2.000 . 4.000 2.339 2.339 2.339 . 0 0 "[ ]" 1
242 1 25 U H3' 1 26 C H6 2.000 . 4.000 3.337 3.337 3.337 . 0 0 "[ ]" 1
243 1 25 U H5 1 26 C H5 2.500 2.500 5.000 3.625 3.625 3.625 . 0 0 "[ ]" 1
244 1 25 U H5 1 26 C H6 3.000 3.000 7.000 5.593 5.593 5.593 . 0 0 "[ ]" 1
245 1 25 U H6 1 26 C H5 2.500 2.500 5.000 3.931 3.931 3.931 . 0 0 "[ ]" 1
246 1 25 U H6 1 26 C H6 2.500 2.500 5.000 4.906 4.906 4.906 . 0 0 "[ ]" 1
247 1 26 C H1' 1 26 C H6 2.500 2.500 5.000 3.653 3.653 3.653 . 0 0 "[ ]" 1
248 1 26 C H2' 1 26 C H6 2.500 2.500 5.000 3.589 3.589 3.589 . 0 0 "[ ]" 1
249 1 26 C H1' 1 27 C H6 2.500 2.500 5.000 4.984 4.984 4.984 . 0 0 "[ ]" 1
250 1 26 C H2' 1 27 C H1' 3.000 3.000 7.000 4.283 4.283 4.283 . 0 0 "[ ]" 1
251 1 26 C H2' 1 27 C H5 2.500 2.500 5.000 3.892 3.892 3.892 . 0 0 "[ ]" 1
252 1 26 C H2' 1 27 C H6 2.000 . 4.000 2.334 2.334 2.334 . 0 0 "[ ]" 1
253 1 26 C H3' 1 27 C H6 2.500 2.500 5.000 3.325 3.325 3.325 . 0 0 "[ ]" 1
254 1 26 C H5 1 27 C H5 2.500 2.500 5.000 3.536 3.536 3.536 . 0 0 "[ ]" 1
255 1 26 C H6 1 27 C H5 2.500 2.500 5.000 4.065 4.065 4.065 . 0 0 "[ ]" 1
256 1 26 C H6 1 27 C H6 2.500 2.500 5.000 4.591 4.591 4.591 . 0 0 "[ ]" 1
257 1 27 C H1' 1 27 C H6 . 3.000 5.000 3.448 3.448 3.448 . 0 0 "[ ]" 1
258 1 27 C H2' 1 27 C H6 2.500 2.500 5.000 4.089 4.089 4.089 . 0 0 "[ ]" 1
259 1 5 G H1 2 1 NCO CO 4.300 4.300 9.300 8.353 8.353 8.353 . 0 0 "[ ]" 1
260 1 9 G H1 2 1 NCO CO 4.300 4.300 9.300 6.381 6.381 6.381 . 0 0 "[ ]" 1
261 1 10 G H1 2 1 NCO CO 4.300 4.300 11.300 7.353 7.353 7.353 . 0 0 "[ ]" 1
262 1 21 G H1 2 1 NCO CO 4.300 4.300 9.300 6.799 6.799 6.799 . 0 0 "[ ]" 1
263 1 22 G H1 2 1 NCO CO 4.300 4.300 11.300 7.809 7.809 7.809 . 0 0 "[ ]" 1
264 1 24 U H3 2 1 NCO CO 4.300 4.300 11.300 9.092 9.092 9.092 . 0 0 "[ ]" 1
265 1 4 A H2 2 1 NCO CO 4.300 4.300 9.300 9.327 9.327 9.327 0.027 1 0 "[ ]" 1
266 1 5 G H8 2 1 NCO CO 4.300 4.300 9.300 4.700 4.700 4.700 . 0 0 "[ ]" 1
267 1 10 G H8 2 1 NCO CO 4.300 4.300 11.300 11.220 11.220 11.220 . 0 0 "[ ]" 1
268 1 20 C H6 2 1 NCO CO 4.300 4.300 9.300 7.165 7.165 7.165 . 0 0 "[ ]" 1
269 1 21 G H8 2 1 NCO CO 4.300 4.300 9.300 7.328 7.328 7.328 . 0 0 "[ ]" 1
270 1 22 G H8 2 1 NCO CO 4.300 4.300 11.300 10.102 10.102 10.102 . 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 22
_Distance_constraint_stats_list.Viol_total 0.626
_Distance_constraint_stats_list.Viol_max 0.095
_Distance_constraint_stats_list.Viol_rms 0.0223
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0130
_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 0.063 0.043 1 0 "[ ]"
1 2 G 0.004 0.004 1 0 "[ ]"
1 3 A 0.016 0.016 1 0 "[ ]"
1 4 A 0.058 0.026 1 0 "[ ]"
1 5 G 0.014 0.008 1 0 "[ ]"
1 7 C 0.024 0.014 1 0 "[ ]"
1 8 C 0.000 0.000 . 0 "[ ]"
1 9 G 0.007 0.007 1 0 "[ ]"
1 10 G 0.032 0.017 1 0 "[ ]"
1 11 U 0.099 0.059 1 0 "[ ]"
1 12 C 0.123 0.089 1 0 "[ ]"
1 13 U 0.187 0.095 1 0 "[ ]"
1 16 G 0.187 0.095 1 0 "[ ]"
1 17 G 0.123 0.089 1 0 "[ ]"
1 18 A 0.099 0.059 1 0 "[ ]"
1 19 C 0.032 0.017 1 0 "[ ]"
1 20 C 0.007 0.007 1 0 "[ ]"
1 21 G 0.000 0.000 . 0 "[ ]"
1 22 G 0.024 0.014 1 0 "[ ]"
1 23 C 0.014 0.008 1 0 "[ ]"
1 24 U 0.058 0.026 1 0 "[ ]"
1 25 U 0.016 0.016 1 0 "[ ]"
1 26 C 0.004 0.004 1 0 "[ ]"
1 27 C 0.063 0.043 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 1.767 1.767 1.767 . 0 0 "[ ]" 2
2 1 1 G H21 1 27 C N3 3.000 2.900 3.100 3.060 3.060 3.060 . 0 0 "[ ]" 2
3 1 1 G H21 1 27 C O2 2.000 . 2.100 1.880 1.880 1.880 0.020 1 0 "[ ]" 2
4 1 1 G H1 1 27 C N3 1.900 . 2.000 2.043 2.043 2.043 0.043 1 0 "[ ]" 2
5 1 2 G O6 1 26 C H41 1.700 . 1.800 1.679 1.679 1.679 . 0 0 "[ ]" 2
6 1 2 G H21 1 26 C N3 3.000 2.900 3.100 3.104 3.104 3.104 0.004 1 0 "[ ]" 2
7 1 2 G H21 1 26 C O2 2.000 . 2.100 1.905 1.905 1.905 . 0 0 "[ ]" 2
8 1 2 G H1 1 26 C N3 1.900 . 2.000 1.856 1.856 1.856 . 0 0 "[ ]" 2
9 1 3 A H2 1 25 U O2 3.200 3.100 3.300 3.260 3.260 3.260 . 0 0 "[ ]" 2
10 1 3 A N1 1 25 U H3 1.900 . 2.000 2.016 2.016 2.016 0.016 1 0 "[ ]" 2
11 1 3 A H61 1 25 U O4 1.800 . 1.900 1.795 1.795 1.795 . 0 0 "[ ]" 2
12 1 3 A H2 1 25 U H3 2.900 2.800 3.000 2.895 2.895 2.895 . 0 0 "[ ]" 2
13 1 4 A H2 1 24 U O2 3.200 3.100 3.300 3.085 3.085 3.085 0.015 1 0 "[ ]" 2
14 1 4 A N1 1 24 U H3 1.900 . 2.000 2.017 2.017 2.017 0.017 1 0 "[ ]" 2
15 1 4 A H61 1 24 U O4 1.800 . 1.900 1.926 1.926 1.926 0.026 1 0 "[ ]" 2
16 1 4 A H2 1 24 U H3 2.900 2.800 3.000 2.900 2.900 2.900 . 0 0 "[ ]" 2
17 1 5 G O6 1 23 C H41 1.700 . 1.800 1.808 1.808 1.808 0.008 1 0 "[ ]" 2
18 1 5 G H21 1 23 C N3 3.000 2.900 3.100 3.068 3.068 3.068 . 0 0 "[ ]" 2
19 1 5 G H21 1 23 C O2 2.000 . 2.100 2.012 2.012 2.012 . 0 0 "[ ]" 2
20 1 5 G H1 1 23 C N3 1.900 . 2.000 2.006 2.006 2.006 0.006 1 0 "[ ]" 2
21 1 7 C H41 1 22 G O6 1.700 . 1.900 1.910 1.910 1.910 0.010 1 0 "[ ]" 2
22 1 7 C N3 1 22 G H21 3.000 2.800 3.200 2.786 2.786 2.786 0.014 1 0 "[ ]" 2
23 1 7 C O2 1 22 G H21 2.000 . 2.200 2.172 2.172 2.172 . 0 0 "[ ]" 2
24 1 7 C N3 1 22 G H1 1.900 . 2.100 1.844 1.844 1.844 . 0 0 "[ ]" 2
25 1 8 C H41 1 21 G O6 1.700 . 1.800 1.746 1.746 1.746 . 0 0 "[ ]" 2
26 1 8 C N3 1 21 G H21 3.000 2.900 3.100 2.967 2.967 2.967 . 0 0 "[ ]" 2
27 1 8 C O2 1 21 G H21 2.000 . 2.100 2.008 2.008 2.008 . 0 0 "[ ]" 2
28 1 8 C N3 1 21 G H1 1.900 . 2.000 1.969 1.969 1.969 . 0 0 "[ ]" 2
29 1 9 G O6 1 20 C H41 1.700 . 1.800 1.807 1.807 1.807 0.007 1 0 "[ ]" 2
30 1 9 G H21 1 20 C N3 3.000 2.900 3.100 2.909 2.909 2.909 . 0 0 "[ ]" 2
31 1 9 G H21 1 20 C O2 2.000 . 2.100 1.925 1.925 1.925 . 0 0 "[ ]" 2
32 1 9 G H1 1 20 C N3 1.900 . 2.000 1.933 1.933 1.933 . 0 0 "[ ]" 2
33 1 10 G O6 1 19 C H41 1.700 . 1.800 1.815 1.815 1.815 0.015 1 0 "[ ]" 2
34 1 10 G H21 1 19 C N3 3.000 2.900 3.100 2.932 2.932 2.932 . 0 0 "[ ]" 2
35 1 10 G H21 1 19 C O2 2.000 . 2.100 2.117 2.117 2.117 0.017 1 0 "[ ]" 2
36 1 10 G H1 1 19 C N3 1.900 . 2.000 1.866 1.866 1.866 . 0 0 "[ ]" 2
37 1 11 U O2 1 18 A H2 3.200 3.100 3.300 3.164 3.164 3.164 . 0 0 "[ ]" 2
38 1 11 U H3 1 18 A N1 1.900 . 2.000 2.059 2.059 2.059 0.059 1 0 "[ ]" 2
39 1 11 U O4 1 18 A H61 1.800 . 1.900 1.922 1.922 1.922 0.022 1 0 "[ ]" 2
40 1 11 U H3 1 18 A H2 2.900 2.800 3.000 2.782 2.782 2.782 0.018 1 0 "[ ]" 2
41 1 12 C H41 1 17 G O6 1.700 . 1.800 1.834 1.834 1.834 0.034 1 0 "[ ]" 2
42 1 12 C N3 1 17 G H21 3.000 2.900 3.100 3.093 3.093 3.093 . 0 0 "[ ]" 2
43 1 12 C O2 1 17 G H21 2.000 . 2.100 2.189 2.189 2.189 0.089 1 0 "[ ]" 2
44 1 12 C N3 1 17 G H1 1.900 . 2.000 1.965 1.965 1.965 . 0 0 "[ ]" 2
45 1 13 U O2 1 16 G H1 1.900 . 2.100 2.146 2.146 2.146 0.046 1 0 "[ ]" 2
46 1 13 U O2 1 16 G H21 2.400 2.200 2.600 2.531 2.531 2.531 . 0 0 "[ ]" 2
47 1 13 U H3 1 16 G H21 3.800 3.600 4.000 4.046 4.046 4.046 0.046 1 0 "[ ]" 2
48 1 13 U H3 1 16 G H1 4.400 4.200 4.600 4.105 4.105 4.105 0.095 1 0 "[ ]" 2
stop_
save_
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