NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
375632 |
1f79   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1f79
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 274
_Distance_constraint_stats_list.Viol_count 44
_Distance_constraint_stats_list.Viol_total 2.342
_Distance_constraint_stats_list.Viol_max 0.180
_Distance_constraint_stats_list.Viol_rms 0.0261
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0085
_Distance_constraint_stats_list.Viol_average_violations_only 0.0532
_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 0.309 0.097 1 0 "[ ]"
1 2 G 0.309 0.097 1 0 "[ ]"
1 3 A 0.037 0.025 1 0 "[ ]"
1 4 A 0.090 0.048 1 0 "[ ]"
1 5 G 0.135 0.048 1 0 "[ ]"
1 6 U 0.187 0.083 1 0 "[ ]"
1 7 U 0.106 0.055 1 0 "[ ]"
1 8 C 0.238 0.083 1 0 "[ ]"
1 9 G 0.127 0.075 1 0 "[ ]"
1 10 G 0.081 0.027 1 0 "[ ]"
1 11 U 0.202 0.120 1 0 "[ ]"
1 12 C 0.167 0.120 1 0 "[ ]"
1 13 U 0.153 0.153 1 0 "[ ]"
1 14 U 0.486 0.180 1 0 "[ ]"
1 15 C 0.432 0.180 1 0 "[ ]"
1 16 G 0.289 0.177 1 0 "[ ]"
1 17 G 0.230 0.177 1 0 "[ ]"
1 18 A 0.072 0.040 1 0 "[ ]"
1 19 C 0.196 0.080 1 0 "[ ]"
1 20 C 0.143 0.080 1 0 "[ ]"
1 21 G 0.096 0.056 1 0 "[ ]"
1 22 G 0.110 0.056 1 0 "[ ]"
1 23 C 0.090 0.076 1 0 "[ ]"
1 24 U 0.094 0.076 1 0 "[ ]"
1 25 U 0.049 0.030 1 0 "[ ]"
1 26 C 0.050 0.030 1 0 "[ ]"
1 27 C 0.020 0.020 1 0 "[ ]"
2 1 NCO 0.000 0.000 . 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 3.886 3.886 3.886 . 0 0 "[ ]" 1
2 1 1 G H2' 1 1 G H8 2.000 . 4.000 2.454 2.454 2.454 . 0 0 "[ ]" 1
3 1 1 G H1' 1 2 G H8 2.000 . 4.000 4.097 4.097 4.097 0.097 1 0 "[ ]" 1
4 1 1 G H2' 1 2 G H8 1.800 . 3.200 2.225 2.225 2.225 . 0 0 "[ ]" 1
5 1 1 G H2' 1 2 G H1' 2.500 2.500 5.000 5.066 5.066 5.066 0.066 1 0 "[ ]" 1
6 1 1 G H3' 1 2 G H8 2.000 . 4.000 4.096 4.096 4.096 0.096 1 0 "[ ]" 1
7 1 1 G H4' 1 2 G H8 3.000 3.000 7.000 5.095 5.095 5.095 . 0 0 "[ ]" 1
8 1 1 G H8 1 2 G H8 2.500 2.500 4.500 4.551 4.551 4.551 0.051 1 0 "[ ]" 1
9 1 2 G H1' 1 2 G H8 2.000 . 4.000 3.810 3.810 3.810 . 0 0 "[ ]" 1
10 1 2 G H2' 1 2 G H8 2.000 . 5.000 3.831 3.831 3.831 . 0 0 "[ ]" 1
11 1 2 G H1' 1 3 A H8 2.500 2.500 5.000 4.939 4.939 4.939 . 0 0 "[ ]" 1
12 1 2 G H2' 1 3 A H8 1.800 . 3.200 2.337 2.337 2.337 . 0 0 "[ ]" 1
13 1 2 G H2' 1 3 A H1' 2.500 2.500 5.000 3.975 3.975 3.975 . 0 0 "[ ]" 1
14 1 2 G H3' 1 3 A H8 1.800 . 3.200 3.064 3.064 3.064 . 0 0 "[ ]" 1
15 1 2 G H4' 1 3 A H8 3.000 3.000 7.000 5.672 5.672 5.672 . 0 0 "[ ]" 1
16 1 2 G H8 1 3 A H8 2.500 2.500 5.000 4.533 4.533 4.533 . 0 0 "[ ]" 1
17 1 3 A H1' 1 3 A H8 2.000 . 4.000 3.857 3.857 3.857 . 0 0 "[ ]" 1
18 1 3 A H2' 1 3 A H8 2.000 . 5.000 3.637 3.637 3.637 . 0 0 "[ ]" 1
19 1 3 A H1' 1 3 A H2 3.000 3.000 7.000 4.556 4.556 4.556 . 0 0 "[ ]" 1
20 1 3 A H1' 1 4 A H8 2.500 2.500 5.000 5.025 5.025 5.025 0.025 1 0 "[ ]" 1
21 1 3 A H2' 1 4 A H8 1.800 . 3.200 2.331 2.331 2.331 . 0 0 "[ ]" 1
22 1 3 A H2' 1 4 A H1' 3.000 3.000 7.000 4.156 4.156 4.156 . 0 0 "[ ]" 1
23 1 3 A H3' 1 4 A H8 2.000 . 4.000 3.600 3.600 3.600 . 0 0 "[ ]" 1
24 1 3 A H4' 1 4 A H8 3.000 3.000 7.000 5.887 5.887 5.887 . 0 0 "[ ]" 1
25 1 3 A H8 1 4 A H8 2.500 2.500 5.000 4.843 4.843 4.843 . 0 0 "[ ]" 1
26 1 3 A H2 1 4 A H1' 2.000 . 4.000 4.012 4.012 4.012 0.012 1 0 "[ ]" 1
27 1 3 A H2 1 4 A H2 2.000 . 5.000 4.474 4.474 4.474 . 0 0 "[ ]" 1
28 1 3 A H2 1 26 C H1' 2.000 . 4.000 3.849 3.849 3.849 . 0 0 "[ ]" 1
29 1 4 A H1' 1 4 A H8 2.000 . 4.000 3.867 3.867 3.867 . 0 0 "[ ]" 1
30 1 4 A H2' 1 4 A H8 2.000 . 5.000 3.576 3.576 3.576 . 0 0 "[ ]" 1
31 1 4 A H1' 1 4 A H2 3.000 3.000 7.000 4.537 4.537 4.537 . 0 0 "[ ]" 1
32 1 4 A H1' 1 5 G H8 2.500 2.500 5.000 5.048 5.048 5.048 0.048 1 0 "[ ]" 1
33 1 4 A H1' 1 5 G H1' 2.500 2.500 5.000 4.822 4.822 4.822 . 0 0 "[ ]" 1
34 1 4 A H2' 1 5 G H8 1.800 . 3.200 2.336 2.336 2.336 . 0 0 "[ ]" 1
35 1 4 A H2' 1 5 G H1' 2.500 2.500 5.000 3.852 3.852 3.852 . 0 0 "[ ]" 1
36 1 4 A H3' 1 5 G H8 2.500 2.500 5.000 3.644 3.644 3.644 . 0 0 "[ ]" 1
37 1 4 A H4' 1 5 G H8 3.000 3.000 7.000 5.878 5.878 5.878 . 0 0 "[ ]" 1
38 1 4 A H8 1 5 G H8 2.500 2.500 5.000 4.895 4.895 4.895 . 0 0 "[ ]" 1
39 1 4 A H2 1 5 G H1' 2.000 . 4.000 4.005 4.005 4.005 0.005 1 0 "[ ]" 1
40 1 4 A H2 1 5 G H8 3.000 3.000 7.000 6.266 6.266 6.266 . 0 0 "[ ]" 1
41 1 4 A H2 1 25 U H1' 2.000 . 4.000 3.582 3.582 3.582 . 0 0 "[ ]" 1
42 1 5 G H1' 1 5 G H8 2.000 . 4.000 3.801 3.801 3.801 . 0 0 "[ ]" 1
43 1 5 G H2' 1 5 G H8 2.000 . 5.000 3.765 3.765 3.765 . 0 0 "[ ]" 1
44 1 5 G H1' 1 6 U H6 2.500 2.500 5.000 5.047 5.047 5.047 0.047 1 0 "[ ]" 1
45 1 5 G H1' 1 6 U H5 3.000 3.000 6.000 5.632 5.632 5.632 . 0 0 "[ ]" 1
46 1 5 G H2' 1 6 U H6 1.800 . 3.800 2.547 2.547 2.547 . 0 0 "[ ]" 1
47 1 5 G H2' 1 6 U H5 2.500 2.500 5.000 4.084 4.084 4.084 . 0 0 "[ ]" 1
48 1 5 G H3' 1 6 U H6 2.500 2.500 5.000 3.141 3.141 3.141 . 0 0 "[ ]" 1
49 1 5 G H3' 1 6 U H5 2.500 2.500 5.000 3.867 3.867 3.867 . 0 0 "[ ]" 1
50 1 5 G H4' 1 6 U H6 3.000 3.000 7.000 5.846 5.846 5.846 . 0 0 "[ ]" 1
51 1 5 G H8 1 6 U H6 2.000 . 4.000 4.035 4.035 4.035 0.035 1 0 "[ ]" 1
52 1 5 G H8 1 6 U H5 2.000 . 4.000 2.910 2.910 2.910 . 0 0 "[ ]" 1
53 1 6 U H1' 1 6 U H6 2.000 . 4.000 3.707 3.707 3.707 . 0 0 "[ ]" 1
54 1 6 U H2' 1 6 U H6 1.800 . 3.800 3.021 3.021 3.021 . 0 0 "[ ]" 1
55 1 6 U H1' 1 7 U H6 3.000 3.000 7.000 7.023 7.023 7.023 0.023 1 0 "[ ]" 1
56 1 6 U H2' 1 7 U H6 3.000 3.000 7.000 5.352 5.352 5.352 . 0 0 "[ ]" 1
57 1 6 U H1' 1 8 C H6 3.000 3.000 7.000 5.503 5.503 5.503 . 0 0 "[ ]" 1
58 1 6 U H2' 1 8 C H6 2.500 2.500 5.000 2.973 2.973 2.973 . 0 0 "[ ]" 1
59 1 6 U H2' 1 8 C H5 2.000 . 4.000 3.377 3.377 3.377 . 0 0 "[ ]" 1
60 1 6 U H4' 1 8 C H6 3.000 3.000 7.000 6.741 6.741 6.741 . 0 0 "[ ]" 1
61 1 6 U H6 1 8 C H6 2.500 2.500 5.000 5.083 5.083 5.083 0.083 1 0 "[ ]" 1
62 1 6 U H6 1 8 C H5 3.000 3.000 7.000 3.864 3.864 3.864 . 0 0 "[ ]" 1
63 1 6 U H5 1 8 C H5 3.000 3.000 7.000 3.494 3.494 3.494 . 0 0 "[ ]" 1
64 1 7 U H1' 1 7 U H6 2.000 . 4.000 2.362 2.362 2.362 . 0 0 "[ ]" 1
65 1 7 U H2' 1 7 U H5 2.500 2.500 5.000 5.028 5.028 5.028 0.028 1 0 "[ ]" 1
66 1 7 U H6 1 8 C H5 2.500 2.500 5.000 3.696 3.696 3.696 . 0 0 "[ ]" 1
67 1 7 U H2' 1 8 C H6 2.000 . 4.000 4.055 4.055 4.055 0.055 1 0 "[ ]" 1
68 1 7 U H3' 1 8 C H6 2.500 2.500 5.000 4.680 4.680 4.680 . 0 0 "[ ]" 1
69 1 7 U H4' 1 8 C H6 2.500 2.500 5.000 3.268 3.268 3.268 . 0 0 "[ ]" 1
70 1 8 C H1' 1 8 C H6 2.000 . 4.000 3.673 3.673 3.673 . 0 0 "[ ]" 1
71 1 8 C H2' 1 8 C H6 1.800 . 3.800 3.494 3.494 3.494 . 0 0 "[ ]" 1
72 1 8 C H1' 1 8 C H5 3.000 3.000 7.000 5.400 5.400 5.400 . 0 0 "[ ]" 1
73 1 8 C H1' 1 9 G H8 2.500 2.500 5.000 5.024 5.024 5.024 0.024 1 0 "[ ]" 1
74 1 8 C H1' 1 9 G H1' 3.000 3.000 7.000 5.917 5.917 5.917 . 0 0 "[ ]" 1
75 1 8 C H2' 1 9 G H8 1.800 . 3.200 2.299 2.299 2.299 . 0 0 "[ ]" 1
76 1 8 C H2' 1 9 G H1' 2.500 2.500 5.000 4.596 4.596 4.596 . 0 0 "[ ]" 1
77 1 8 C H3' 1 9 G H8 2.500 2.500 5.000 3.711 3.711 3.711 . 0 0 "[ ]" 1
78 1 8 C H4' 1 9 G H8 3.000 3.000 7.000 5.796 5.796 5.796 . 0 0 "[ ]" 1
79 1 8 C H6 1 9 G H8 2.500 2.500 5.000 5.075 5.075 5.075 0.075 1 0 "[ ]" 1
80 1 9 G H1' 1 9 G H8 2.500 2.500 5.000 3.881 3.881 3.881 . 0 0 "[ ]" 1
81 1 9 G H2' 1 9 G H8 2.500 2.500 5.000 3.575 3.575 3.575 . 0 0 "[ ]" 1
82 1 9 G H1' 1 10 G H8 2.500 2.500 5.000 5.027 5.027 5.027 0.027 1 0 "[ ]" 1
83 1 9 G H2' 1 10 G H8 1.800 . 3.200 2.330 2.330 2.330 . 0 0 "[ ]" 1
84 1 9 G H2' 1 10 G H1' 2.500 2.500 5.000 3.574 3.574 3.574 . 0 0 "[ ]" 1
85 1 9 G H3' 1 10 G H8 2.000 . 4.000 3.129 3.129 3.129 . 0 0 "[ ]" 1
86 1 9 G H4' 1 10 G H8 3.000 3.000 7.000 5.638 5.638 5.638 . 0 0 "[ ]" 1
87 1 9 G H8 1 10 G H8 2.500 2.500 5.000 4.339 4.339 4.339 . 0 0 "[ ]" 1
88 1 10 G H1' 1 11 U H6 2.500 2.500 5.000 5.019 5.019 5.019 0.019 1 0 "[ ]" 1
89 1 10 G H1' 1 11 U H5 3.000 3.000 6.000 5.643 5.643 5.643 . 0 0 "[ ]" 1
90 1 10 G H2' 1 11 U H6 1.800 . 3.200 2.304 2.304 2.304 . 0 0 "[ ]" 1
91 1 10 G H2' 1 11 U H5 2.000 . 4.000 3.558 3.558 3.558 . 0 0 "[ ]" 1
92 1 10 G H2' 1 11 U H1' 2.500 2.500 5.000 3.979 3.979 3.979 . 0 0 "[ ]" 1
93 1 10 G H3' 1 11 U H6 2.000 . 4.000 3.317 3.317 3.317 . 0 0 "[ ]" 1
94 1 10 G H8 1 11 U H6 2.500 2.500 5.000 5.008 5.008 5.008 0.008 1 0 "[ ]" 1
95 1 10 G H8 1 11 U H5 2.000 . 4.000 4.027 4.027 4.027 0.027 1 0 "[ ]" 1
96 1 11 U H1' 1 11 U H6 2.000 . 4.000 3.596 3.596 3.596 . 0 0 "[ ]" 1
97 1 11 U H2' 1 11 U H6 2.500 2.500 5.000 3.782 3.782 3.782 . 0 0 "[ ]" 1
98 1 11 U H1' 1 11 U H5 3.000 3.000 7.000 5.361 5.361 5.361 . 0 0 "[ ]" 1
99 1 11 U H1' 1 12 C H6 2.500 2.500 5.000 5.028 5.028 5.028 0.028 1 0 "[ ]" 1
100 1 11 U H2' 1 12 C H1' 2.500 2.500 5.000 4.309 4.309 4.309 . 0 0 "[ ]" 1
101 1 11 U H2' 1 12 C H6 1.800 . 3.200 2.286 2.286 2.286 . 0 0 "[ ]" 1
102 1 11 U H2' 1 12 C H5 2.000 . 4.000 3.187 3.187 3.187 . 0 0 "[ ]" 1
103 1 11 U H3' 1 12 C H6 2.000 . 4.000 2.824 2.824 2.824 . 0 0 "[ ]" 1
104 1 11 U H4' 1 12 C H6 2.500 2.500 5.000 5.120 5.120 5.120 0.120 1 0 "[ ]" 1
105 1 11 U H6 1 12 C H6 3.000 3.000 7.000 4.921 4.921 4.921 . 0 0 "[ ]" 1
106 1 11 U H6 1 12 C H5 2.500 2.500 5.000 3.644 3.644 3.644 . 0 0 "[ ]" 1
107 1 11 U H5 1 12 C H5 2.000 . 4.000 3.872 3.872 3.872 . 0 0 "[ ]" 1
108 1 12 C H1' 1 12 C H6 2.000 . 4.000 3.615 3.615 3.615 . 0 0 "[ ]" 1
109 1 12 C H2' 1 12 C H6 2.500 2.500 5.000 3.765 3.765 3.765 . 0 0 "[ ]" 1
110 1 12 C H1' 1 13 U H6 2.500 2.500 5.000 4.984 4.984 4.984 . 0 0 "[ ]" 1
111 1 12 C H2' 1 13 U H1' 3.000 3.000 7.000 3.459 3.459 3.459 . 0 0 "[ ]" 1
112 1 12 C H2' 1 13 U H6 1.800 . 3.200 2.435 2.435 2.435 . 0 0 "[ ]" 1
113 1 12 C H3' 1 13 U H6 2.000 . 5.000 2.330 2.330 2.330 . 0 0 "[ ]" 1
114 1 12 C H4' 1 13 U H6 3.000 3.000 7.000 5.156 5.156 5.156 . 0 0 "[ ]" 1
115 1 12 C H6 1 13 U H6 3.000 3.000 7.000 4.131 4.131 4.131 . 0 0 "[ ]" 1
116 1 12 C H6 1 13 U H5 2.500 2.500 5.000 3.338 3.338 3.338 . 0 0 "[ ]" 1
117 1 12 C H5 1 13 U H5 2.000 . 4.000 3.660 3.660 3.660 . 0 0 "[ ]" 1
118 1 13 U H1' 1 13 U H6 2.000 . 4.000 3.567 3.567 3.567 . 0 0 "[ ]" 1
119 1 13 U H2' 1 13 U H6 2.500 2.500 5.000 3.895 3.895 3.895 . 0 0 "[ ]" 1
120 1 13 U H1' 1 14 U H5 3.000 3.000 5.000 3.260 3.260 3.260 . 0 0 "[ ]" 1
121 1 13 U H3' 1 14 U H5 3.000 3.000 7.000 4.888 4.888 4.888 . 0 0 "[ ]" 1
122 1 13 U H4' 1 14 U H5 2.000 . 4.000 2.662 2.662 2.662 . 0 0 "[ ]" 1
123 1 13 U H2' 1 14 U H6 3.000 3.000 7.000 3.612 3.612 3.612 . 0 0 "[ ]" 1
124 1 13 U H2' 1 14 U H5 2.000 . 4.000 4.153 4.153 4.153 0.153 1 0 "[ ]" 1
125 1 13 U H6 1 14 U H5 3.000 3.000 7.000 5.789 5.789 5.789 . 0 0 "[ ]" 1
126 1 13 U H3' 1 15 C H5 3.000 3.000 7.000 4.424 4.424 4.424 . 0 0 "[ ]" 1
127 1 14 U H1' 1 14 U H6 2.000 . 4.000 3.720 3.720 3.720 . 0 0 "[ ]" 1
128 1 14 U H2' 1 14 U H6 1.800 . 3.200 2.248 2.248 2.248 . 0 0 "[ ]" 1
129 1 14 U H2' 1 15 C H6 2.500 2.500 5.000 2.402 2.402 2.402 0.098 1 0 "[ ]" 1
130 1 14 U H2' 1 15 C H5 2.500 2.500 5.000 3.504 3.504 3.504 . 0 0 "[ ]" 1
131 1 14 U H6 1 15 C H6 2.000 . 4.000 4.180 4.180 4.180 0.180 1 0 "[ ]" 1
132 1 14 U H3' 1 15 C H5 2.000 . 4.000 2.348 2.348 2.348 . 0 0 "[ ]" 1
133 1 14 U H4' 1 15 C H5 2.500 2.500 5.000 4.435 4.435 4.435 . 0 0 "[ ]" 1
134 1 14 U H5' 1 15 C H5 2.000 . 4.000 4.055 4.055 4.055 0.055 1 0 "[ ]" 1
135 1 14 U H5'' 1 15 C H5 2.000 . 4.000 3.211 3.211 3.211 . 0 0 "[ ]" 1
136 1 15 C H1' 1 15 C H6 2.500 2.500 5.000 3.415 3.415 3.415 . 0 0 "[ ]" 1
137 1 15 C H2' 1 15 C H6 2.000 . 4.000 3.683 3.683 3.683 . 0 0 "[ ]" 1
138 1 15 C H2' 1 15 C H5 2.500 2.500 5.000 5.099 5.099 5.099 0.099 1 0 "[ ]" 1
139 1 15 C H3' 1 16 G H1' 3.000 3.000 7.000 6.627 6.627 6.627 . 0 0 "[ ]" 1
140 1 15 C H4' 1 16 G H1' 3.000 3.000 7.000 4.308 4.308 4.308 . 0 0 "[ ]" 1
141 1 15 C H4' 1 16 G H3' 3.000 3.000 7.000 5.311 5.311 5.311 . 0 0 "[ ]" 1
142 1 16 G H1' 1 16 G H8 1.800 . 3.200 3.031 3.031 3.031 . 0 0 "[ ]" 1
143 1 16 G H2' 1 16 G H8 2.500 2.500 5.000 2.441 2.441 2.441 0.059 1 0 "[ ]" 1
144 1 16 G H2' 1 17 G H8 2.500 2.500 5.000 3.656 3.656 3.656 . 0 0 "[ ]" 1
145 1 16 G H3' 1 17 G H8 2.500 2.500 5.000 2.447 2.447 2.447 0.053 1 0 "[ ]" 1
146 1 16 G H8 1 17 G H8 2.500 2.500 5.000 5.177 5.177 5.177 0.177 1 0 "[ ]" 1
147 1 17 G H1' 1 17 G H8 2.000 . 4.000 3.829 3.829 3.829 . 0 0 "[ ]" 1
148 1 17 G H2' 1 17 G H8 2.500 2.500 5.000 3.591 3.591 3.591 . 0 0 "[ ]" 1
149 1 17 G H1' 1 18 A H8 2.500 2.500 5.000 4.801 4.801 4.801 . 0 0 "[ ]" 1
150 1 17 G H2' 1 18 A H1' 2.500 2.500 5.000 3.923 3.923 3.923 . 0 0 "[ ]" 1
151 1 17 G H2' 1 18 A H8 1.800 . 3.200 2.323 2.323 2.323 . 0 0 "[ ]" 1
152 1 17 G H8 1 18 A H8 2.000 . 4.000 3.920 3.920 3.920 . 0 0 "[ ]" 1
153 1 18 A H1' 1 18 A H8 2.500 2.500 5.000 3.831 3.831 3.831 . 0 0 "[ ]" 1
154 1 18 A H2' 1 18 A H8 2.500 2.500 5.000 3.743 3.743 3.743 . 0 0 "[ ]" 1
155 1 18 A H1' 1 18 A H2 3.000 3.000 7.000 4.617 4.617 4.617 . 0 0 "[ ]" 1
156 1 18 A H1' 1 19 C H1' 3.000 3.000 7.000 5.512 5.512 5.512 . 0 0 "[ ]" 1
157 1 18 A H1' 1 19 C H5 3.000 3.000 7.000 5.932 5.932 5.932 . 0 0 "[ ]" 1
158 1 18 A H1' 1 19 C H6 2.500 2.500 5.000 5.040 5.040 5.040 0.040 1 0 "[ ]" 1
159 1 18 A H2' 1 19 C H1' 2.500 2.500 5.000 4.053 4.053 4.053 . 0 0 "[ ]" 1
160 1 18 A H2' 1 19 C H5 3.000 3.000 7.000 3.696 3.696 3.696 . 0 0 "[ ]" 1
161 1 18 A H2' 1 19 C H6 2.000 . 4.000 2.302 2.302 2.302 . 0 0 "[ ]" 1
162 1 18 A H3' 1 19 C H6 2.500 2.500 5.000 3.459 3.459 3.459 . 0 0 "[ ]" 1
163 1 18 A H8 1 19 C H5 2.500 2.500 5.000 4.134 4.134 4.134 . 0 0 "[ ]" 1
164 1 18 A H8 1 19 C H6 2.500 2.500 5.000 4.942 4.942 4.942 . 0 0 "[ ]" 1
165 1 18 A H2 1 19 C H1' 2.000 . 4.000 4.013 4.013 4.013 0.013 1 0 "[ ]" 1
166 1 18 A H2 1 19 C H6 3.000 3.000 7.000 5.941 5.941 5.941 . 0 0 "[ ]" 1
167 1 12 C H1' 1 18 A H2 2.000 . 4.000 4.019 4.019 4.019 0.019 1 0 "[ ]" 1
168 1 19 C H1' 1 19 C H6 2.000 . 4.000 3.655 3.655 3.655 . 0 0 "[ ]" 1
169 1 19 C H2' 1 19 C H6 2.500 2.500 5.000 3.551 3.551 3.551 . 0 0 "[ ]" 1
170 1 19 C H1' 1 19 C H5 3.000 3.000 7.000 5.393 5.393 5.393 . 0 0 "[ ]" 1
171 1 19 C H1' 1 20 C H1' 3.000 3.000 7.000 6.939 6.939 6.939 . 0 0 "[ ]" 1
172 1 19 C H1' 1 20 C H5 3.000 3.000 7.000 4.924 4.924 4.924 . 0 0 "[ ]" 1
173 1 19 C H1' 1 20 C H6 2.500 2.500 5.000 5.055 5.055 5.055 0.055 1 0 "[ ]" 1
174 1 19 C H2' 1 20 C H1' 2.500 2.500 5.000 4.725 4.725 4.725 . 0 0 "[ ]" 1
175 1 19 C H2' 1 20 C H5 2.500 2.500 5.000 2.608 2.608 2.608 . 0 0 "[ ]" 1
176 1 19 C H2' 1 20 C H6 2.000 . 4.000 2.318 2.318 2.318 . 0 0 "[ ]" 1
177 1 19 C H3' 1 20 C H6 2.500 2.500 5.000 3.068 3.068 3.068 . 0 0 "[ ]" 1
178 1 19 C H4' 1 20 C H6 2.500 2.500 5.000 5.080 5.080 5.080 0.080 1 0 "[ ]" 1
179 1 19 C H5 1 20 C H5 2.500 2.500 5.000 3.989 3.989 3.989 . 0 0 "[ ]" 1
180 1 19 C H5 1 20 C H6 3.000 3.000 7.000 6.237 6.237 6.237 . 0 0 "[ ]" 1
181 1 19 C H6 1 20 C H5 2.500 2.500 5.000 3.460 3.460 3.460 . 0 0 "[ ]" 1
182 1 19 C H6 1 20 C H6 2.500 2.500 5.000 5.008 5.008 5.008 0.008 1 0 "[ ]" 1
183 1 20 C H1' 1 20 C H6 2.000 . 4.000 3.547 3.547 3.547 . 0 0 "[ ]" 1
184 1 20 C H2' 1 20 C H6 2.500 2.500 5.000 3.971 3.971 3.971 . 0 0 "[ ]" 1
185 1 20 C H1' 1 20 C H5 3.000 3.000 7.000 5.310 5.310 5.310 . 0 0 "[ ]" 1
186 1 20 C H1' 1 21 G H8 2.500 2.500 5.000 4.924 4.924 4.924 . 0 0 "[ ]" 1
187 1 20 C H2' 1 21 G H1' 2.500 2.500 5.000 4.280 4.280 4.280 . 0 0 "[ ]" 1
188 1 20 C H2' 1 21 G H8 1.800 . 3.200 2.342 2.342 2.342 . 0 0 "[ ]" 1
189 1 20 C H3' 1 21 G H8 2.000 . 4.000 3.192 3.192 3.192 . 0 0 "[ ]" 1
190 1 20 C H5 1 21 G H8 3.000 3.000 7.000 5.507 5.507 5.507 . 0 0 "[ ]" 1
191 1 20 C H6 1 21 G H8 2.500 2.500 5.000 4.975 4.975 4.975 . 0 0 "[ ]" 1
192 1 21 G H1' 1 21 G H8 2.000 . 4.000 3.887 3.887 3.887 . 0 0 "[ ]" 1
193 1 21 G H2' 1 21 G H8 2.500 2.500 5.000 3.398 3.398 3.398 . 0 0 "[ ]" 1
194 1 21 G H1' 1 22 G H8 2.000 . 5.000 5.021 5.021 5.021 0.021 1 0 "[ ]" 1
195 1 21 G H2' 1 22 G H1' 3.000 3.000 7.000 4.971 4.971 4.971 . 0 0 "[ ]" 1
196 1 21 G H2' 1 22 G H8 1.800 . 3.200 2.342 2.342 2.342 . 0 0 "[ ]" 1
197 1 21 G H3' 1 22 G H8 2.000 . 4.000 3.233 3.233 3.233 . 0 0 "[ ]" 1
198 1 21 G H4' 1 22 G H8 2.500 2.500 5.000 5.056 5.056 5.056 0.056 1 0 "[ ]" 1
199 1 21 G H8 1 22 G H8 2.500 2.500 5.000 5.018 5.018 5.018 0.018 1 0 "[ ]" 1
200 1 22 G H1' 1 22 G H8 2.000 . 4.000 3.796 3.796 3.796 . 0 0 "[ ]" 1
201 1 22 G H2' 1 22 G H8 2.500 2.500 5.000 3.928 3.928 3.928 . 0 0 "[ ]" 1
202 1 22 G H3' 1 22 G H8 2.500 2.500 5.000 2.885 2.885 2.885 . 0 0 "[ ]" 1
203 1 22 G H1' 1 23 C H1' 3.000 3.000 7.000 5.318 5.318 5.318 . 0 0 "[ ]" 1
204 1 22 G H1' 1 23 C H5 3.000 3.000 7.000 5.851 5.851 5.851 . 0 0 "[ ]" 1
205 1 22 G H1' 1 23 C H6 2.500 2.500 5.000 5.014 5.014 5.014 0.014 1 0 "[ ]" 1
206 1 22 G H2' 1 23 C H1' 2.500 2.500 5.000 3.631 3.631 3.631 . 0 0 "[ ]" 1
207 1 22 G H2' 1 23 C H5 2.500 2.500 5.000 3.848 3.848 3.848 . 0 0 "[ ]" 1
208 1 22 G H2' 1 23 C H6 2.000 . 4.000 2.332 2.332 2.332 . 0 0 "[ ]" 1
209 1 22 G H3' 1 23 C H6 2.500 2.500 5.000 2.998 2.998 2.998 . 0 0 "[ ]" 1
210 1 22 G H8 1 23 C H5 2.500 2.500 5.000 3.995 3.995 3.995 . 0 0 "[ ]" 1
211 1 22 G H8 1 23 C H6 2.500 2.500 5.000 4.825 4.825 4.825 . 0 0 "[ ]" 1
212 1 23 C H1' 1 23 C H6 2.000 . 4.000 3.599 3.599 3.599 . 0 0 "[ ]" 1
213 1 23 C H2' 1 23 C H6 2.500 2.500 5.000 3.749 3.749 3.749 . 0 0 "[ ]" 1
214 1 23 C H1' 1 23 C H5 3.000 3.000 7.000 5.346 5.346 5.346 . 0 0 "[ ]" 1
215 1 23 C H1' 1 24 U H5 3.000 3.000 7.000 5.691 5.691 5.691 . 0 0 "[ ]" 1
216 1 23 C H1' 1 24 U H6 2.500 2.500 5.000 5.076 5.076 5.076 0.076 1 0 "[ ]" 1
217 1 23 C H2' 1 24 U H1' 3.000 3.000 7.000 3.782 3.782 3.782 . 0 0 "[ ]" 1
218 1 23 C H2' 1 24 U H5 3.000 3.000 7.000 3.540 3.540 3.540 . 0 0 "[ ]" 1
219 1 23 C H2' 1 24 U H6 1.800 . 3.200 2.311 2.311 2.311 . 0 0 "[ ]" 1
220 1 23 C H3' 1 24 U H6 2.500 2.500 5.000 2.814 2.814 2.814 . 0 0 "[ ]" 1
221 1 23 C H5 1 24 U H5 2.500 2.500 5.000 4.046 4.046 4.046 . 0 0 "[ ]" 1
222 1 23 C H5 1 24 U H6 3.000 3.000 7.000 5.842 5.842 5.842 . 0 0 "[ ]" 1
223 1 23 C H6 1 24 U H5 3.000 3.000 7.000 3.942 3.942 3.942 . 0 0 "[ ]" 1
224 1 23 C H6 1 24 U H6 2.500 2.500 5.000 4.853 4.853 4.853 . 0 0 "[ ]" 1
225 1 24 U H1' 1 24 U H6 2.500 2.500 5.000 3.567 3.567 3.567 . 0 0 "[ ]" 1
226 1 24 U H2' 1 24 U H6 2.500 2.500 5.000 3.796 3.796 3.796 . 0 0 "[ ]" 1
227 1 24 U H1' 1 24 U H5 3.000 3.000 7.000 5.341 5.341 5.341 . 0 0 "[ ]" 1
228 1 24 U H1' 1 25 U H5 3.000 3.000 7.000 5.849 5.849 5.849 . 0 0 "[ ]" 1
229 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
230 1 24 U H2' 1 25 U H1' 3.000 3.000 7.000 4.294 4.294 4.294 . 0 0 "[ ]" 1
231 1 24 U H2' 1 25 U H5 3.000 3.000 7.000 3.192 3.192 3.192 . 0 0 "[ ]" 1
232 1 24 U H2' 1 25 U H6 1.800 . 3.200 2.337 2.337 2.337 . 0 0 "[ ]" 1
233 1 24 U H3' 1 25 U H6 2.000 . 4.000 3.676 3.676 3.676 . 0 0 "[ ]" 1
234 1 24 U H5 1 25 U H5 3.000 3.000 7.000 5.558 5.558 5.558 . 0 0 "[ ]" 1
235 1 24 U H5 1 25 U H6 3.000 3.000 7.000 6.915 6.915 6.915 . 0 0 "[ ]" 1
236 1 24 U H6 1 25 U H5 3.000 3.000 7.000 5.205 5.205 5.205 . 0 0 "[ ]" 1
237 1 24 U H6 1 25 U H6 3.000 3.000 7.000 5.834 5.834 5.834 . 0 0 "[ ]" 1
238 1 25 U H1' 1 25 U H6 2.500 2.500 5.000 3.605 3.605 3.605 . 0 0 "[ ]" 1
239 1 25 U H2' 1 25 U H6 2.500 2.500 5.000 3.764 3.764 3.764 . 0 0 "[ ]" 1
240 1 25 U H1' 1 25 U H5 3.000 3.000 7.000 5.371 5.371 5.371 . 0 0 "[ ]" 1
241 1 25 U H1' 1 26 C H6 2.500 2.500 5.000 5.030 5.030 5.030 0.030 1 0 "[ ]" 1
242 1 25 U H2' 1 26 C H1' 3.000 3.000 7.000 3.945 3.945 3.945 . 0 0 "[ ]" 1
243 1 25 U H2' 1 26 C H5 3.000 3.000 7.000 3.789 3.789 3.789 . 0 0 "[ ]" 1
244 1 25 U H2' 1 26 C H6 2.000 . 4.000 2.327 2.327 2.327 . 0 0 "[ ]" 1
245 1 25 U H3' 1 26 C H6 2.500 2.500 5.000 2.973 2.973 2.973 . 0 0 "[ ]" 1
246 1 25 U H5 1 26 C H5 2.500 2.500 5.000 3.910 3.910 3.910 . 0 0 "[ ]" 1
247 1 25 U H5 1 26 C H6 3.000 3.000 7.000 5.608 5.608 5.608 . 0 0 "[ ]" 1
248 1 25 U H6 1 26 C H5 2.500 2.500 5.000 4.117 4.117 4.117 . 0 0 "[ ]" 1
249 1 25 U H6 1 26 C H6 2.500 2.500 5.000 4.798 4.798 4.798 . 0 0 "[ ]" 1
250 1 26 C H1' 1 26 C H6 2.500 2.500 5.000 3.603 3.603 3.603 . 0 0 "[ ]" 1
251 1 26 C H2' 1 26 C H6 2.500 2.500 5.000 3.700 3.700 3.700 . 0 0 "[ ]" 1
252 1 26 C H1' 1 27 C H6 2.500 2.500 5.000 5.020 5.020 5.020 0.020 1 0 "[ ]" 1
253 1 26 C H2' 1 27 C H1' 3.000 3.000 7.000 4.372 4.372 4.372 . 0 0 "[ ]" 1
254 1 26 C H2' 1 27 C H5 2.500 2.500 5.000 4.306 4.306 4.306 . 0 0 "[ ]" 1
255 1 26 C H2' 1 27 C H6 2.000 . 4.000 2.554 2.554 2.554 . 0 0 "[ ]" 1
256 1 26 C H3' 1 27 C H6 2.500 2.500 5.000 3.450 3.450 3.450 . 0 0 "[ ]" 1
257 1 26 C H4' 1 27 C H6 3.000 3.000 7.000 6.028 6.028 6.028 . 0 0 "[ ]" 1
258 1 26 C H5 1 27 C H5 2.500 2.500 5.000 3.005 3.005 3.005 . 0 0 "[ ]" 1
259 1 26 C H6 1 27 C H5 2.500 2.500 5.000 3.884 3.884 3.884 . 0 0 "[ ]" 1
260 1 26 C H6 1 27 C H6 2.500 2.500 5.000 4.351 4.351 4.351 . 0 0 "[ ]" 1
261 1 27 C H1' 1 27 C H6 . 3.000 5.000 3.428 3.428 3.428 . 0 0 "[ ]" 1
262 1 27 C H2' 1 27 C H6 2.500 2.500 5.000 4.199 4.199 4.199 . 0 0 "[ ]" 1
263 1 5 G H1 2 1 NCO CO 4.300 4.300 9.300 6.700 6.700 6.700 . 0 0 "[ ]" 1
264 1 9 G H1 2 1 NCO CO 4.300 4.300 9.300 7.369 7.369 7.369 . 0 0 "[ ]" 1
265 1 10 G H1 2 1 NCO CO 4.300 4.300 9.300 8.327 8.327 8.327 . 0 0 "[ ]" 1
266 1 21 G H1 2 1 NCO CO 4.300 4.300 9.300 7.403 7.403 7.403 . 0 0 "[ ]" 1
267 1 11 U H3 2 1 NCO CO 4.300 4.300 11.300 11.181 11.181 11.181 . 0 0 "[ ]" 1
268 1 24 U H3 2 1 NCO CO 4.300 4.300 11.300 7.858 7.858 7.858 . 0 0 "[ ]" 1
269 1 21 G H8 2 1 NCO CO 4.300 4.300 9.300 5.445 5.445 5.445 . 0 0 "[ ]" 1
270 1 20 C H6 2 1 NCO CO 4.300 4.300 9.300 6.324 6.324 6.324 . 0 0 "[ ]" 1
271 1 23 C H6 2 1 NCO CO 4.300 4.300 9.300 9.199 9.199 9.199 . 0 0 "[ ]" 1
272 1 5 G H8 2 1 NCO CO 4.300 4.300 11.300 7.148 7.148 7.148 . 0 0 "[ ]" 1
273 1 19 C H6 2 1 NCO CO 4.300 4.300 11.300 6.861 6.861 6.861 . 0 0 "[ ]" 1
274 1 22 G H8 2 1 NCO CO 4.300 4.300 11.300 7.649 7.649 7.649 . 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 49
_Distance_constraint_stats_list.Viol_count 24
_Distance_constraint_stats_list.Viol_total 0.459
_Distance_constraint_stats_list.Viol_max 0.057
_Distance_constraint_stats_list.Viol_rms 0.0128
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0094
_Distance_constraint_stats_list.Viol_average_violations_only 0.0191
_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 0.059 0.030 1 0 "[ ]"
1 2 G 0.042 0.026 1 0 "[ ]"
1 3 A 0.002 0.002 1 0 "[ ]"
1 4 A 0.009 0.009 1 0 "[ ]"
1 5 G 0.066 0.027 1 0 "[ ]"
1 6 U 0.034 0.016 1 0 "[ ]"
1 8 C 0.015 0.009 1 0 "[ ]"
1 9 G 0.000 0.000 . 0 "[ ]"
1 10 G 0.054 0.031 1 0 "[ ]"
1 11 U 0.040 0.017 1 0 "[ ]"
1 12 C 0.052 0.032 1 0 "[ ]"
1 13 U 0.085 0.057 1 0 "[ ]"
1 16 G 0.085 0.057 1 0 "[ ]"
1 17 G 0.052 0.032 1 0 "[ ]"
1 18 A 0.040 0.017 1 0 "[ ]"
1 19 C 0.054 0.031 1 0 "[ ]"
1 20 C 0.000 0.000 . 0 "[ ]"
1 21 G 0.015 0.009 1 0 "[ ]"
1 22 G 0.034 0.016 1 0 "[ ]"
1 23 C 0.066 0.027 1 0 "[ ]"
1 24 U 0.009 0.009 1 0 "[ ]"
1 25 U 0.002 0.002 1 0 "[ ]"
1 26 C 0.042 0.026 1 0 "[ ]"
1 27 C 0.059 0.030 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 1.593 1.593 1.593 0.007 1 0 "[ ]" 2
2 1 1 G H21 1 27 C N3 3.000 2.900 3.100 2.878 2.878 2.878 0.022 1 0 "[ ]" 2
3 1 1 G H21 1 27 C O2 2.000 . 2.100 1.963 1.963 1.963 . 0 0 "[ ]" 2
4 1 1 G H1 1 27 C N3 1.900 . 2.000 2.030 2.030 2.030 0.030 1 0 "[ ]" 2
5 1 2 G O6 1 26 C H41 1.700 . 1.800 1.826 1.826 1.826 0.026 1 0 "[ ]" 2
6 1 2 G H21 1 26 C N3 3.000 2.900 3.100 3.051 3.051 3.051 . 0 0 "[ ]" 2
7 1 2 G H21 1 26 C O2 2.000 . 2.100 2.116 2.116 2.116 0.016 1 0 "[ ]" 2
8 1 2 G H1 1 26 C N3 1.900 . 2.000 1.920 1.920 1.920 . 0 0 "[ ]" 2
9 1 3 A H2 1 25 U O2 3.200 3.100 3.300 3.245 3.245 3.245 . 0 0 "[ ]" 2
10 1 3 A N1 1 25 U H3 1.900 . 2.000 1.871 1.871 1.871 . 0 0 "[ ]" 2
11 1 3 A H61 1 25 U O4 1.800 . 1.900 1.710 1.710 1.710 . 0 0 "[ ]" 2
12 1 3 A H2 1 25 U H3 2.900 2.800 3.000 2.798 2.798 2.798 0.002 1 0 "[ ]" 2
13 1 4 A H2 1 24 U O2 3.200 3.100 3.300 3.129 3.129 3.129 . 0 0 "[ ]" 2
14 1 4 A N1 1 24 U H3 1.900 . 2.000 2.009 2.009 2.009 0.009 1 0 "[ ]" 2
15 1 4 A H61 1 24 U O4 1.800 . 1.900 1.836 1.836 1.836 . 0 0 "[ ]" 2
16 1 4 A H2 1 24 U H3 2.900 2.800 3.000 2.998 2.998 2.998 . 0 0 "[ ]" 2
17 1 5 G O6 1 23 C H41 1.700 . 1.800 1.815 1.815 1.815 0.015 1 0 "[ ]" 2
18 1 5 G H21 1 23 C N3 3.000 2.900 3.100 2.873 2.873 2.873 0.027 1 0 "[ ]" 2
19 1 5 G H21 1 23 C O2 2.000 . 2.100 2.125 2.125 2.125 0.025 1 0 "[ ]" 2
20 1 5 G H1 1 23 C N3 1.900 . 2.000 1.820 1.820 1.820 . 0 0 "[ ]" 2
21 1 6 U O2 1 22 G H1 1.800 . 1.900 1.828 1.828 1.828 . 0 0 "[ ]" 2
22 1 6 U H3 1 22 G H1 2.600 2.500 2.700 2.593 2.593 2.593 . 0 0 "[ ]" 2
23 1 6 U H3 1 22 G O6 1.900 . 2.000 2.016 2.016 2.016 0.016 1 0 "[ ]" 2
24 1 6 U O2 1 22 G O6 3.700 3.600 3.800 3.587 3.587 3.587 0.013 1 0 "[ ]" 2
25 1 6 U N3 1 22 G N1 3.700 3.600 3.800 3.806 3.806 3.806 0.006 1 0 "[ ]" 2
26 1 8 C H41 1 21 G O6 1.700 . 1.800 1.805 1.805 1.805 0.005 1 0 "[ ]" 2
27 1 8 C N3 1 21 G H21 3.000 2.900 3.100 3.000 3.000 3.000 . 0 0 "[ ]" 2
28 1 8 C O2 1 21 G H21 2.000 . 2.100 1.945 1.945 1.945 . 0 0 "[ ]" 2
29 1 8 C N3 1 21 G H1 1.900 . 2.000 2.009 2.009 2.009 0.009 1 0 "[ ]" 2
30 1 9 G O6 1 20 C H41 1.700 . 1.800 1.799 1.799 1.799 . 0 0 "[ ]" 2
31 1 9 G H21 1 20 C N3 3.000 2.900 3.100 2.989 2.989 2.989 . 0 0 "[ ]" 2
32 1 9 G H21 1 20 C O2 2.000 . 2.100 1.900 1.900 1.900 . 0 0 "[ ]" 2
33 1 9 G H1 1 20 C N3 1.900 . 2.000 1.865 1.865 1.865 . 0 0 "[ ]" 2
34 1 10 G O6 1 19 C H41 1.700 . 1.800 1.822 1.822 1.822 0.022 1 0 "[ ]" 2
35 1 10 G H21 1 19 C N3 3.000 2.900 3.100 2.924 2.924 2.924 . 0 0 "[ ]" 2
36 1 10 G H21 1 19 C O2 2.000 . 2.100 2.131 2.131 2.131 0.031 1 0 "[ ]" 2
37 1 10 G H1 1 19 C N3 1.900 . 2.000 1.825 1.825 1.825 . 0 0 "[ ]" 2
38 1 11 U O2 1 18 A H2 3.200 3.100 3.300 3.160 3.160 3.160 . 0 0 "[ ]" 2
39 1 11 U H3 1 18 A N1 1.900 . 2.000 2.016 2.016 2.016 0.016 1 0 "[ ]" 2
40 1 11 U O4 1 18 A H61 1.800 . 1.900 1.692 1.692 1.692 0.008 1 0 "[ ]" 2
41 1 11 U H3 1 18 A H2 2.900 2.800 3.000 3.017 3.017 3.017 0.017 1 0 "[ ]" 2
42 1 12 C H41 1 17 G O6 1.700 . 1.800 1.820 1.820 1.820 0.020 1 0 "[ ]" 2
43 1 12 C N3 1 17 G H21 3.000 2.900 3.100 3.132 3.132 3.132 0.032 1 0 "[ ]" 2
44 1 12 C O2 1 17 G H21 2.000 . 2.100 1.903 1.903 1.903 . 0 0 "[ ]" 2
45 1 12 C N3 1 17 G H1 1.900 . 2.000 1.890 1.890 1.890 . 0 0 "[ ]" 2
46 1 13 U O2 1 16 G H1 1.900 . 2.100 1.801 1.801 1.801 . 0 0 "[ ]" 2
47 1 13 U O2 1 16 G H21 2.400 2.200 2.600 2.657 2.657 2.657 0.057 1 0 "[ ]" 2
48 1 13 U H3 1 16 G H21 3.800 3.600 4.000 3.948 3.948 3.948 . 0 0 "[ ]" 2
49 1 13 U H3 1 16 G H1 4.400 4.200 4.600 4.172 4.172 4.172 0.028 1 0 "[ ]" 2
stop_
save_
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