NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
380350 |
1ie2   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ie2
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 329
_Distance_constraint_stats_list.Viol_count 1322
_Distance_constraint_stats_list.Viol_total 10472.751
_Distance_constraint_stats_list.Viol_max 6.278
_Distance_constraint_stats_list.Viol_rms 0.3838
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0722
_Distance_constraint_stats_list.Viol_average_violations_only 0.3772
_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 1.706 0.083 11 0 "[ . 1 . 2 ]"
1 2 G 3.091 0.103 18 0 "[ . 1 . 2 ]"
1 3 C 2.324 0.072 14 0 "[ . 1 . 2 ]"
1 4 C 4.204 0.160 18 0 "[ . 1 . 2 ]"
1 5 G 3.456 0.160 18 0 "[ . 1 . 2 ]"
1 6 A 1.251 0.092 3 0 "[ . 1 . 2 ]"
1 7 A 3.886 0.262 3 0 "[ . 1 . 2 ]"
1 8 A 121.347 6.278 21 21 [*-******************+]
1 9 U 10.664 1.404 3 1 "[ + . 1 . 2 ]"
1 10 C 216.638 6.278 21 21 [***-****************+]
1 11 C 291.100 4.149 2 21 [*+*-*****************]
1 12 C 3.586 0.289 14 0 "[ . 1 . 2 ]"
1 13 G 232.867 4.861 16 21 [****-**********+*****]
1 14 A 34.501 3.012 3 13 "[**+ - ** ** * .* ***]"
1 15 A 5.301 0.152 16 0 "[ . 1 . 2 ]"
1 16 G 0.805 0.057 6 0 "[ . 1 . 2 ]"
1 17 U 3.118 0.115 17 0 "[ . 1 . 2 ]"
1 18 A 2.127 0.121 18 0 "[ . 1 . 2 ]"
1 19 G 2.712 0.124 4 0 "[ . 1 . 2 ]"
1 20 G 5.285 0.179 13 0 "[ . 1 . 2 ]"
1 21 C 6.945 0.259 13 0 "[ . 1 . 2 ]"
1 22 C 1.682 0.144 14 0 "[ . 1 . 2 ]"
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 4.000 . 4.000 3.843 3.820 3.886 . 0 0 "[ . 1 . 2 ]" 1
2 1 1 G H2' 1 1 G H8 3.000 . 3.000 3.034 2.988 3.062 0.062 15 0 "[ . 1 . 2 ]" 1
3 1 1 G H3' 1 1 G H8 4.000 . 4.000 3.548 2.368 4.009 0.009 4 0 "[ . 1 . 2 ]" 1
4 1 1 G Q5' 1 1 G H8 5.000 . 5.000 3.743 2.573 4.391 . 0 0 "[ . 1 . 2 ]" 1
5 1 1 G H8 1 2 G H8 5.000 . 5.000 4.695 3.389 5.024 0.024 17 0 "[ . 1 . 2 ]" 1
6 1 1 G H1' 1 2 G H8 4.000 . 4.000 3.805 3.511 4.046 0.046 19 0 "[ . 1 . 2 ]" 1
7 1 1 G H2' 1 2 G H8 3.000 . 3.000 2.207 2.147 2.279 . 0 0 "[ . 1 . 2 ]" 1
8 1 1 G H3' 1 2 G H8 4.000 . 4.000 4.038 4.004 4.083 0.083 11 0 "[ . 1 . 2 ]" 1
9 1 2 G H1' 1 2 G H8 5.000 . 5.000 3.719 3.571 3.808 . 0 0 "[ . 1 . 2 ]" 1
10 1 2 G H1' 1 3 C H5 5.500 . 5.500 5.548 5.512 5.572 0.072 14 0 "[ . 1 . 2 ]" 1
11 1 2 G H1' 1 3 C H6 5.000 . 5.000 4.531 4.397 4.766 . 0 0 "[ . 1 . 2 ]" 1
12 1 2 G H1' 1 3 C H1' 5.500 . 5.500 5.503 5.356 5.552 0.052 13 0 "[ . 1 . 2 ]" 1
13 1 2 G H2' 1 2 G H8 4.000 . 4.000 3.856 3.371 4.103 0.103 18 0 "[ . 1 . 2 ]" 1
14 1 2 G H2' 1 3 C H6 3.000 . 3.000 2.128 2.090 2.174 . 0 0 "[ . 1 . 2 ]" 1
15 1 2 G H2' 1 3 C H5 5.000 . 5.000 3.779 3.074 4.110 . 0 0 "[ . 1 . 2 ]" 1
16 1 2 G H3' 1 2 G H8 4.000 . 4.000 3.486 3.130 4.024 0.024 4 0 "[ . 1 . 2 ]" 1
17 1 2 G H3' 1 3 C H6 4.000 . 4.000 3.405 2.177 4.044 0.044 9 0 "[ . 1 . 2 ]" 1
18 1 2 G H3' 1 3 C H5 5.000 . 5.000 4.265 2.829 4.948 . 0 0 "[ . 1 . 2 ]" 1
19 1 2 G H4' 1 2 G H8 5.000 . 5.000 4.472 4.217 4.696 . 0 0 "[ . 1 . 2 ]" 1
20 1 2 G Q5' 1 2 G H8 5.000 . 5.000 3.321 2.206 4.347 . 0 0 "[ . 1 . 2 ]" 1
21 1 2 G H8 1 3 C H5 5.000 . 5.000 3.909 3.414 4.523 . 0 0 "[ . 1 . 2 ]" 1
22 1 3 C H6 1 4 C H6 5.500 . 5.500 5.109 4.607 5.516 0.016 19 0 "[ . 1 . 2 ]" 1
23 1 3 C H1' 1 3 C H5 5.500 . 5.500 5.297 5.231 5.381 . 0 0 "[ . 1 . 2 ]" 1
24 1 3 C H1' 1 3 C H6 4.000 . 4.000 3.545 3.454 3.650 . 0 0 "[ . 1 . 2 ]" 1
25 1 3 C H1' 1 4 C H6 5.000 . 5.000 4.616 3.694 5.051 0.051 11 0 "[ . 1 . 2 ]" 1
26 1 3 C H1' 1 3 C H2' 3.000 . 3.000 2.937 2.813 3.000 0.000 13 0 "[ . 1 . 2 ]" 1
27 1 3 C H2' 1 3 C H6 4.000 . 4.000 3.476 3.034 3.687 . 0 0 "[ . 1 . 2 ]" 1
28 1 3 C H2' 1 3 C H5 5.000 . 5.000 4.981 4.684 5.071 0.071 14 0 "[ . 1 . 2 ]" 1
29 1 3 C H2' 1 4 C H6 3.000 . 3.000 2.274 2.162 2.456 . 0 0 "[ . 1 . 2 ]" 1
30 1 3 C H2' 1 4 C H5 5.000 . 5.000 3.148 2.281 3.786 . 0 0 "[ . 1 . 2 ]" 1
31 1 3 C H3' 1 3 C H6 4.000 . 4.000 3.828 3.350 4.013 0.013 20 0 "[ . 1 . 2 ]" 1
32 1 3 C H3' 1 4 C H6 5.000 . 5.000 3.974 3.368 4.270 . 0 0 "[ . 1 . 2 ]" 1
33 1 3 C H3' 1 4 C H5 5.000 . 5.000 4.760 4.236 5.034 0.034 21 0 "[ . 1 . 2 ]" 1
34 1 3 C Q5' 1 3 C H6 5.000 . 5.000 3.779 2.918 4.231 . 0 0 "[ . 1 . 2 ]" 1
35 1 4 C H5 1 5 G H8 5.500 . 5.500 5.506 4.483 5.596 0.096 11 0 "[ . 1 . 2 ]" 1
36 1 4 C H6 1 5 G H8 5.500 . 5.500 4.234 3.631 4.509 . 0 0 "[ . 1 . 2 ]" 1
37 1 4 C H1' 1 4 C H5 5.500 . 5.500 5.395 5.372 5.433 . 0 0 "[ . 1 . 2 ]" 1
38 1 4 C H1' 1 4 C H6 4.000 . 4.000 3.707 3.694 3.748 . 0 0 "[ . 1 . 2 ]" 1
39 1 4 C H1' 1 5 G H8 5.000 . 5.000 3.687 3.378 4.640 . 0 0 "[ . 1 . 2 ]" 1
40 1 4 C H1' 1 5 G H1' 5.500 . 5.500 3.693 3.253 4.386 . 0 0 "[ . 1 . 2 ]" 1
41 1 4 C H1' 1 5 G H2' 5.500 . 5.500 5.410 4.785 5.660 0.160 18 0 "[ . 1 . 2 ]" 1
42 1 4 C H2' 1 4 C H6 5.000 . 5.000 2.218 2.122 2.588 . 0 0 "[ . 1 . 2 ]" 1
43 1 4 C H2' 1 4 C H5 5.000 . 5.000 4.054 3.964 4.414 . 0 0 "[ . 1 . 2 ]" 1
44 1 4 C H2' 1 5 G H8 4.000 . 4.000 2.176 2.126 2.200 . 0 0 "[ . 1 . 2 ]" 1
45 1 4 C H3' 1 4 C H6 4.000 . 4.000 2.744 2.202 2.869 . 0 0 "[ . 1 . 2 ]" 1
46 1 4 C H3' 1 4 C H5 5.000 . 5.000 5.066 4.562 5.157 0.157 12 0 "[ . 1 . 2 ]" 1
47 1 4 C H3' 1 5 G H8 4.000 . 4.000 3.984 3.774 4.064 0.064 20 0 "[ . 1 . 2 ]" 1
48 1 4 C H4' 1 4 C H6 5.500 . 5.500 4.476 4.321 4.530 . 0 0 "[ . 1 . 2 ]" 1
49 1 4 C Q5' 1 4 C H6 5.000 . 5.000 3.797 3.338 4.047 . 0 0 "[ . 1 . 2 ]" 1
50 1 5 G H1' 1 5 G H8 5.000 . 5.000 3.822 3.705 3.881 . 0 0 "[ . 1 . 2 ]" 1
51 1 5 G H1' 1 6 A H8 5.000 . 5.000 4.384 3.590 5.003 0.003 7 0 "[ . 1 . 2 ]" 1
52 1 5 G H1' 1 6 A H1' 5.500 . 5.500 5.172 4.781 5.504 0.004 6 0 "[ . 1 . 2 ]" 1
53 1 5 G H1' 1 18 A H2 6.000 . 6.000 6.030 5.969 6.121 0.121 18 0 "[ . 1 . 2 ]" 1
54 1 5 G H2' 1 5 G H8 4.000 . 4.000 3.484 2.939 4.067 0.067 18 0 "[ . 1 . 2 ]" 1
55 1 5 G H2' 1 6 A H8 4.000 . 4.000 3.680 2.706 4.038 0.038 21 0 "[ . 1 . 2 ]" 1
56 1 5 G H3' 1 5 G H8 3.000 . 3.000 2.950 2.548 3.059 0.059 13 0 "[ . 1 . 2 ]" 1
57 1 5 G H4' 1 5 G H8 5.000 . 5.000 4.486 3.962 4.712 . 0 0 "[ . 1 . 2 ]" 1
58 1 5 G Q5' 1 5 G H8 5.000 . 5.000 3.454 2.156 4.405 . 0 0 "[ . 1 . 2 ]" 1
59 1 6 A H1' 1 6 A H2 5.000 . 5.000 4.996 4.904 5.037 0.037 19 0 "[ . 1 . 2 ]" 1
60 1 6 A H2 1 6 A H2' 5.000 . 5.000 4.078 3.868 4.302 . 0 0 "[ . 1 . 2 ]" 1
61 1 6 A H2 1 7 A H2 5.000 . 5.000 4.294 3.689 5.023 0.023 17 0 "[ . 1 . 2 ]" 1
62 1 6 A H2 1 7 A H8 5.500 . 5.500 4.829 4.258 5.249 . 0 0 "[ . 1 . 2 ]" 1
63 1 6 A H2 1 7 A H1' 3.000 . 3.000 2.466 2.188 2.848 . 0 0 "[ . 1 . 2 ]" 1
64 1 6 A H2 1 7 A H2' 5.000 . 5.000 4.822 4.610 5.092 0.092 3 0 "[ . 1 . 2 ]" 1
65 1 6 A H2 1 18 A H2 4.500 . 4.500 4.134 3.368 4.511 0.011 8 0 "[ . 1 . 2 ]" 1
66 1 6 A H2 1 18 A H1' 5.000 . 5.000 4.575 3.514 5.009 0.009 11 0 "[ . 1 . 2 ]" 1
67 1 6 A H8 1 7 A H8 5.000 . 5.000 4.845 4.216 5.039 0.039 3 0 "[ . 1 . 2 ]" 1
68 1 6 A H8 1 15 A H2 5.500 . 5.500 4.820 4.258 5.508 0.008 3 0 "[ . 1 . 2 ]" 1
69 1 6 A H8 1 18 A H2 6.000 . 6.000 4.930 4.369 5.684 . 0 0 "[ . 1 . 2 ]" 1
70 1 6 A H1' 1 6 A H8 5.000 . 5.000 3.573 3.525 3.629 . 0 0 "[ . 1 . 2 ]" 1
71 1 6 A H1' 1 7 A H8 5.000 . 5.000 4.703 4.322 4.951 . 0 0 "[ . 1 . 2 ]" 1
72 1 6 A H1' 1 7 A H1' 5.500 . 5.500 5.234 4.677 5.526 0.026 14 0 "[ . 1 . 2 ]" 1
73 1 6 A H1' 1 18 A H2 4.000 . 4.000 3.111 2.364 3.764 . 0 0 "[ . 1 . 2 ]" 1
74 1 6 A H2' 1 6 A H8 5.000 . 5.000 4.277 4.179 4.370 . 0 0 "[ . 1 . 2 ]" 1
75 1 6 A H2' 1 7 A H8 3.000 . 3.000 2.170 2.113 2.355 . 0 0 "[ . 1 . 2 ]" 1
76 1 6 A H2' 1 7 A H1' 4.000 . 4.000 3.267 2.907 3.536 . 0 0 "[ . 1 . 2 ]" 1
77 1 6 A H2' 1 18 A H2 6.000 . 6.000 4.773 4.215 5.288 . 0 0 "[ . 1 . 2 ]" 1
78 1 6 A H3' 1 6 A H8 5.000 . 5.000 3.689 3.452 4.060 . 0 0 "[ . 1 . 2 ]" 1
79 1 6 A H3' 1 7 A H8 4.000 . 4.000 2.217 2.133 2.413 . 0 0 "[ . 1 . 2 ]" 1
80 1 6 A H4' 1 6 A H8 5.000 . 5.000 4.472 4.161 4.633 . 0 0 "[ . 1 . 2 ]" 1
81 1 6 A H4' 1 7 A H8 5.000 . 5.000 4.967 4.771 5.038 0.038 8 0 "[ . 1 . 2 ]" 1
82 1 6 A Q5' 1 6 A H8 3.500 . 3.500 2.859 2.223 3.146 . 0 0 "[ . 1 . 2 ]" 1
83 1 6 A Q5' 1 15 A H2 6.000 . 6.000 3.999 3.092 5.063 . 0 0 "[ . 1 . 2 ]" 1
84 1 7 A H2 1 8 A H2 5.000 . 5.000 5.012 4.727 5.081 0.081 3 0 "[ . 1 . 2 ]" 1
85 1 7 A H2 1 8 A H1' 4.500 . 4.500 3.783 3.242 4.566 0.066 19 0 "[ . 1 . 2 ]" 1
86 1 7 A H2 1 8 A H2' 6.000 . 6.000 5.994 5.816 6.088 0.088 21 0 "[ . 1 . 2 ]" 1
87 1 7 A H2 1 8 A H4' 6.000 . 6.000 4.776 4.185 5.938 . 0 0 "[ . 1 . 2 ]" 1
88 1 7 A H8 1 8 A H8 4.000 . 4.000 4.057 4.007 4.262 0.262 3 0 "[ . 1 . 2 ]" 1
89 1 7 A H2 1 18 A H1' 6.000 . 6.000 5.774 4.872 6.053 0.053 19 0 "[ . 1 . 2 ]" 1
90 1 7 A H1' 1 7 A H2 5.000 . 5.000 4.877 4.653 5.004 0.004 8 0 "[ . 1 . 2 ]" 1
91 1 7 A H1' 1 7 A H8 4.000 . 4.000 3.647 3.557 3.784 . 0 0 "[ . 1 . 2 ]" 1
92 1 7 A H1' 1 8 A H8 5.000 . 5.000 4.703 3.999 4.982 . 0 0 "[ . 1 . 2 ]" 1
93 1 7 A H2 1 7 A H2' 6.000 . 6.000 4.747 4.477 5.886 . 0 0 "[ . 1 . 2 ]" 1
94 1 7 A H2' 1 7 A H8 4.000 . 4.000 3.893 2.906 4.038 0.038 15 0 "[ . 1 . 2 ]" 1
95 1 7 A H2' 1 8 A H8 3.500 . 3.500 2.230 1.822 2.610 . 0 0 "[ . 1 . 2 ]" 1
96 1 7 A H3' 1 7 A H8 4.000 . 4.000 3.856 2.975 4.058 0.058 5 0 "[ . 1 . 2 ]" 1
97 1 7 A H3' 1 8 A H8 3.500 . 3.500 2.831 2.419 3.616 0.116 3 0 "[ . 1 . 2 ]" 1
98 1 7 A H4' 1 7 A H8 5.000 . 5.000 4.522 4.375 4.718 . 0 0 "[ . 1 . 2 ]" 1
99 1 7 A Q5' 1 7 A H8 5.000 . 5.000 3.688 3.127 4.035 . 0 0 "[ . 1 . 2 ]" 1
100 1 8 A H2 1 9 U H1' 5.000 . 5.000 4.902 2.869 5.135 0.135 5 0 "[ . 1 . 2 ]" 1
101 1 8 A H2 1 10 C H1' 6.000 . 6.000 7.950 5.123 12.278 6.278 21 19 "[*- ****************2+]" 1
102 1 8 A H2 1 13 G H1' 6.000 . 6.000 9.334 5.900 10.861 4.861 16 20 "[***************+***- ]" 1
103 1 8 A H2 1 14 A H1' 5.000 . 5.000 4.602 2.837 5.054 0.054 14 0 "[ . 1 . 2 ]" 1
104 1 8 A H8 1 9 U H6 5.000 . 5.000 5.003 4.140 5.242 0.242 10 0 "[ . 1 . 2 ]" 1
105 1 8 A H8 1 9 U H5 5.000 . 5.000 4.106 2.681 5.243 0.243 6 0 "[ . 1 . 2 ]" 1
106 1 8 A H1' 1 8 A H2 5.000 . 5.000 4.460 4.349 4.596 . 0 0 "[ . 1 . 2 ]" 1
107 1 8 A H1' 1 8 A H8 4.000 . 4.000 3.828 3.669 3.884 . 0 0 "[ . 1 . 2 ]" 1
108 1 8 A H1' 1 9 U H6 5.000 . 5.000 3.715 1.992 5.018 0.018 21 0 "[ . 1 . 2 ]" 1
109 1 8 A H1' 1 14 A H2 5.000 . 5.000 4.923 3.621 5.123 0.123 17 0 "[ . 1 . 2 ]" 1
110 1 8 A H2' 1 8 A H8 3.000 . 3.000 2.426 2.102 3.183 0.183 21 0 "[ . 1 . 2 ]" 1
111 1 8 A H2' 1 9 U H6 5.000 . 5.000 3.152 2.194 3.818 . 0 0 "[ . 1 . 2 ]" 1
112 1 8 A H2' 1 9 U H5 5.000 . 5.000 3.246 2.079 4.923 . 0 0 "[ . 1 . 2 ]" 1
113 1 8 A H3' 1 8 A H8 3.500 . 3.500 3.573 3.375 3.722 0.222 5 0 "[ . 1 . 2 ]" 1
114 1 8 A H3' 1 9 U H6 5.000 . 5.000 4.264 2.570 4.884 . 0 0 "[ . 1 . 2 ]" 1
115 1 8 A H3' 1 9 U H5 5.000 . 5.000 4.328 2.462 5.100 0.100 10 0 "[ . 1 . 2 ]" 1
116 1 8 A H4' 1 8 A H8 5.000 . 5.000 4.765 4.351 4.971 . 0 0 "[ . 1 . 2 ]" 1
117 1 8 A Q5' 1 8 A H8 5.000 . 5.000 3.702 2.118 4.155 . 0 0 "[ . 1 . 2 ]" 1
118 1 9 U H6 1 10 C H5 5.000 . 5.000 4.020 3.579 4.277 . 0 0 "[ . 1 . 2 ]" 1
119 1 9 U H6 1 10 C H6 5.000 . 5.000 4.849 3.561 5.157 0.157 12 0 "[ . 1 . 2 ]" 1
120 1 9 U H5 1 14 A H2 7.000 . 7.000 6.054 3.619 8.404 1.404 3 1 "[ + . 1 . 2 ]" 1
121 1 9 U H1' 1 9 U H5 5.500 . 5.500 5.378 5.327 5.406 . 0 0 "[ . 1 . 2 ]" 1
122 1 9 U H1' 1 9 U H6 3.500 . 3.500 3.627 3.517 3.670 0.170 8 0 "[ . 1 . 2 ]" 1
123 1 9 U H1' 1 10 C H6 5.000 . 5.000 4.410 2.700 5.182 0.182 21 0 "[ . 1 . 2 ]" 1
124 1 9 U H1' 1 14 A H2 5.000 . 5.000 4.267 2.236 5.082 0.082 3 0 "[ . 1 . 2 ]" 1
125 1 9 U H2' 1 9 U H5 5.000 . 5.000 4.360 4.072 4.672 . 0 0 "[ . 1 . 2 ]" 1
126 1 9 U H2' 1 9 U H6 3.000 . 3.000 2.555 1.969 3.146 0.146 21 0 "[ . 1 . 2 ]" 1
127 1 9 U H3' 1 9 U H6 4.000 . 4.000 2.687 2.141 3.190 . 0 0 "[ . 1 . 2 ]" 1
128 1 9 U H3' 1 9 U H5 5.000 . 5.000 4.860 4.403 5.137 0.137 18 0 "[ . 1 . 2 ]" 1
129 1 9 U H3' 1 10 C H6 4.000 . 4.000 3.591 2.543 4.320 0.320 18 0 "[ . 1 . 2 ]" 1
130 1 9 U H3' 1 10 C H5 5.000 . 5.000 4.047 2.377 5.018 0.018 16 0 "[ . 1 . 2 ]" 1
131 1 9 U H4' 1 9 U H6 5.000 . 5.000 4.053 3.646 4.424 . 0 0 "[ . 1 . 2 ]" 1
132 1 9 U Q5' 1 9 U H6 5.000 . 5.000 2.396 1.986 3.366 . 0 0 "[ . 1 . 2 ]" 1
133 1 9 U H5 1 9 U Q5' 6.000 . 6.000 4.041 3.526 5.311 . 0 0 "[ . 1 . 2 ]" 1
134 1 10 C H5 1 14 A H2 5.000 . 5.000 5.671 4.139 8.012 3.012 3 11 "[**+ . ** 1* * .* -**]" 1
135 1 10 C H1' 1 10 C H6 3.500 . 3.500 3.560 3.453 3.649 0.149 9 0 "[ . 1 . 2 ]" 1
136 1 10 C H1' 1 11 C H6 5.000 . 5.000 6.717 3.910 8.251 3.251 1 18 "[+********1*** **-**2*]" 1
137 1 10 C H2' 1 10 C H5 5.000 . 5.000 5.060 4.905 5.175 0.175 21 0 "[ . 1 . 2 ]" 1
138 1 10 C H2' 1 10 C H6 4.000 . 4.000 3.714 3.315 3.959 . 0 0 "[ . 1 . 2 ]" 1
139 1 10 C H2' 1 11 C H6 4.000 . 4.000 4.605 2.657 5.976 1.976 3 12 "[**+-**** 1* * . *2*]" 1
140 1 10 C H2' 1 11 C H5 5.000 . 5.000 5.128 2.193 7.357 2.357 3 12 "[**+***** 1* * . *2-]" 1
141 1 10 C H3' 1 10 C H6 4.000 . 4.000 2.835 2.192 3.597 . 0 0 "[ . 1 . 2 ]" 1
142 1 10 C H3' 1 10 C H5 5.000 . 5.000 4.505 3.950 5.028 0.028 12 0 "[ . 1 . 2 ]" 1
143 1 10 C H3' 1 11 C H6 4.000 . 4.000 6.062 3.707 7.744 3.744 19 19 "[*********** * ****+-*]" 1
144 1 10 C H3' 1 11 C H5 5.000 . 5.000 6.613 4.082 8.266 3.266 19 15 "[********-1* * .** +2*]" 1
145 1 10 C Q5' 1 10 C H6 5.000 . 5.000 2.505 2.183 2.893 . 0 0 "[ . 1 . 2 ]" 1
146 1 10 C H5 1 10 C Q5' 5.000 . 5.000 4.321 4.047 4.539 . 0 0 "[ . 1 . 2 ]" 1
147 1 11 C H6 1 12 C H6 5.000 . 5.000 3.285 2.279 3.897 . 0 0 "[ . 1 . 2 ]" 1
148 1 11 C H5 1 12 C H6 6.000 . 6.000 4.868 3.278 5.082 . 0 0 "[ . 1 . 2 ]" 1
149 1 11 C H6 1 13 G H8 5.000 . 5.000 5.818 3.861 7.052 2.052 7 14 "[** ***+**- *.** **]" 1
150 1 11 C H6 1 13 G H1' 7.000 . 7.000 5.453 2.909 8.041 1.041 7 3 "[- .*+ 1 . 2 ]" 1
151 1 11 C H5 1 13 G H8 5.000 . 5.000 7.045 4.724 9.149 4.149 2 19 "[*+*******- * ********]" 1
152 1 11 C H1' 1 11 C H5 5.000 . 5.000 5.156 4.929 5.282 0.282 9 0 "[ . 1 . 2 ]" 1
153 1 11 C H1' 1 11 C H6 5.000 . 5.000 3.398 2.890 3.642 . 0 0 "[ . 1 . 2 ]" 1
154 1 11 C H1' 1 12 C H6 5.000 . 5.000 4.464 3.757 5.059 0.059 14 0 "[ . 1 . 2 ]" 1
155 1 11 C H1' 1 12 C H5 5.000 . 5.000 3.643 2.064 5.175 0.175 20 0 "[ . 1 . 2 ]" 1
156 1 11 C H1' 1 13 G H8 5.000 . 5.000 6.920 5.397 7.839 2.839 21 20 "[* -*****************+]" 1
157 1 11 C H2' 1 11 C H6 4.000 . 4.000 1.996 1.837 2.137 . 0 0 "[ . 1 . 2 ]" 1
158 1 11 C H2' 1 12 C H6 5.000 . 5.000 2.303 2.080 2.635 . 0 0 "[ . 1 . 2 ]" 1
159 1 11 C H2' 1 12 C H5 5.000 . 5.000 2.515 2.185 3.391 . 0 0 "[ . 1 . 2 ]" 1
160 1 11 C H2' 1 13 G H8 5.000 . 5.000 5.014 4.550 5.164 0.164 20 0 "[ . 1 . 2 ]" 1
161 1 11 C H3' 1 11 C H6 4.000 . 4.000 2.788 2.053 3.748 . 0 0 "[ . 1 . 2 ]" 1
162 1 11 C H3' 1 11 C H5 5.000 . 5.000 4.736 4.107 5.107 0.107 18 0 "[ . 1 . 2 ]" 1
163 1 11 C H3' 1 12 C H6 5.000 . 5.000 3.850 2.373 4.631 . 0 0 "[ . 1 . 2 ]" 1
164 1 11 C H3' 1 12 C H5 5.000 . 5.000 3.770 1.971 4.741 . 0 0 "[ . 1 . 2 ]" 1
165 1 11 C H3' 1 13 G H8 5.000 . 5.000 6.242 5.231 7.122 2.122 5 17 "[****+** -* ******** ]" 1
166 1 11 C Q5' 1 11 C H6 5.000 . 5.000 2.926 2.053 4.468 . 0 0 "[ . 1 . 2 ]" 1
167 1 11 C Q5' 1 12 C H5 5.000 . 5.000 4.193 2.109 4.653 . 0 0 "[ . 1 . 2 ]" 1
168 1 11 C H1' 1 12 C Q5' 6.000 . 6.000 3.931 3.674 4.512 . 0 0 "[ . 1 . 2 ]" 1
169 1 12 C H1' 1 12 C H5 6.000 . 6.000 5.382 5.244 5.442 . 0 0 "[ . 1 . 2 ]" 1
170 1 12 C H1' 1 12 C H6 4.000 . 4.000 3.656 3.403 3.746 . 0 0 "[ . 1 . 2 ]" 1
171 1 12 C H1' 1 13 G H8 5.000 . 5.000 3.922 2.071 5.200 0.200 21 0 "[ . 1 . 2 ]" 1
172 1 12 C H1' 1 13 G Q5' 5.000 . 5.000 3.782 2.764 4.519 . 0 0 "[ . 1 . 2 ]" 1
173 1 12 C H2' 1 12 C H5 5.000 . 5.000 4.406 4.186 4.875 . 0 0 "[ . 1 . 2 ]" 1
174 1 12 C H2' 1 12 C H6 3.500 . 3.500 2.538 2.012 3.679 0.179 15 0 "[ . 1 . 2 ]" 1
175 1 12 C H2' 1 13 G H8 5.000 . 5.000 3.784 2.452 5.026 0.026 5 0 "[ . 1 . 2 ]" 1
176 1 12 C H3' 1 12 C H5 5.000 . 5.000 4.842 4.448 5.289 0.289 14 0 "[ . 1 . 2 ]" 1
177 1 12 C H3' 1 12 C H6 5.000 . 5.000 2.661 2.128 3.775 . 0 0 "[ . 1 . 2 ]" 1
178 1 12 C H3' 1 13 G H8 5.000 . 5.000 3.583 2.074 5.054 0.054 15 0 "[ . 1 . 2 ]" 1
179 1 12 C H4' 1 12 C H6 5.000 . 5.000 4.081 3.792 4.511 . 0 0 "[ . 1 . 2 ]" 1
180 1 12 C Q5' 1 12 C H6 5.000 . 5.000 2.245 1.957 2.814 . 0 0 "[ . 1 . 2 ]" 1
181 1 12 C Q5' 1 13 G H8 5.000 . 5.000 3.698 2.875 4.268 . 0 0 "[ . 1 . 2 ]" 1
182 1 12 C Q5' 1 13 G H1' 6.000 . 6.000 4.009 2.590 4.651 . 0 0 "[ . 1 . 2 ]" 1
183 1 13 G H8 1 14 A H8 5.000 . 5.000 4.301 2.670 5.079 0.079 21 0 "[ . 1 . 2 ]" 1
184 1 13 G H8 1 14 A H2' 7.000 . 7.000 6.978 4.911 8.418 1.418 3 11 "[**+ - * ** * .* **]" 1
185 1 13 G H1' 1 13 G H8 3.000 . 3.000 3.748 3.583 3.874 0.874 7 21 [******+****-*********] 1
186 1 13 G H1' 1 14 A H8 5.000 . 5.000 4.785 2.575 5.093 0.093 9 0 "[ . 1 . 2 ]" 1
187 1 13 G H1' 1 14 A H2' 7.000 . 7.000 6.937 5.480 7.158 0.158 9 0 "[ . 1 . 2 ]" 1
188 1 13 G H2' 1 13 G H8 5.000 . 5.000 3.775 3.417 4.104 . 0 0 "[ . 1 . 2 ]" 1
189 1 13 G H2' 1 14 A H8 4.000 . 4.000 2.628 2.098 3.912 . 0 0 "[ . 1 . 2 ]" 1
190 1 13 G H3' 1 13 G H8 4.000 . 4.000 2.885 2.329 3.563 . 0 0 "[ . 1 . 2 ]" 1
191 1 13 G H3' 1 14 A H8 4.000 . 4.000 3.058 2.050 3.852 . 0 0 "[ . 1 . 2 ]" 1
192 1 13 G Q5' 1 14 A H8 6.000 . 6.000 4.630 2.236 5.392 . 0 0 "[ . 1 . 2 ]" 1
193 1 14 A H2 1 15 A H8 6.000 . 6.000 5.924 4.432 6.152 0.152 16 0 "[ . 1 . 2 ]" 1
194 1 14 A H1' 1 14 A H2 5.000 . 5.000 4.620 4.416 4.876 . 0 0 "[ . 1 . 2 ]" 1
195 1 14 A H1' 1 14 A H8 4.000 . 4.000 3.788 3.631 3.884 . 0 0 "[ . 1 . 2 ]" 1
196 1 14 A H1' 1 15 A H8 5.000 . 5.000 4.994 4.591 5.091 0.091 13 0 "[ . 1 . 2 ]" 1
197 1 14 A H2' 1 14 A H8 4.000 . 4.000 3.422 2.786 4.064 0.064 21 0 "[ . 1 . 2 ]" 1
198 1 14 A H2' 1 15 A H8 4.000 . 4.000 2.739 2.307 3.405 . 0 0 "[ . 1 . 2 ]" 1
199 1 14 A H3' 1 14 A H8 4.000 . 4.000 3.694 2.689 4.153 0.153 19 0 "[ . 1 . 2 ]" 1
200 1 14 A H3' 1 15 A H8 4.000 . 4.000 3.866 3.452 4.132 0.132 12 0 "[ . 1 . 2 ]" 1
201 1 14 A H3' 1 15 A H1' 6.000 . 6.000 5.294 4.606 6.128 0.128 19 0 "[ . 1 . 2 ]" 1
202 1 14 A H4' 1 14 A H8 5.000 . 5.000 4.351 3.892 4.751 . 0 0 "[ . 1 . 2 ]" 1
203 1 14 A Q5' 1 14 A H8 5.000 . 5.000 2.938 2.141 4.247 . 0 0 "[ . 1 . 2 ]" 1
204 1 15 A H2 1 17 U H5 5.500 . 5.500 4.524 3.598 5.060 . 0 0 "[ . 1 . 2 ]" 1
205 1 15 A H8 1 17 U H5 6.000 . 6.000 5.286 4.844 5.488 . 0 0 "[ . 1 . 2 ]" 1
206 1 15 A H8 1 17 U H1' 3.000 . 3.000 2.929 2.587 3.026 0.026 19 0 "[ . 1 . 2 ]" 1
207 1 15 A H8 1 17 U H2' 5.000 . 5.000 5.008 4.534 5.089 0.089 15 0 "[ . 1 . 2 ]" 1
208 1 15 A H1' 1 15 A H8 4.000 . 4.000 3.898 3.801 3.928 . 0 0 "[ . 1 . 2 ]" 1
209 1 15 A H1' 1 15 A H2 5.000 . 5.000 4.478 4.427 4.708 . 0 0 "[ . 1 . 2 ]" 1
210 1 15 A H1' 1 16 G H1' 5.000 . 5.000 3.308 2.587 3.773 . 0 0 "[ . 1 . 2 ]" 1
211 1 15 A H1' 1 16 G H4' 3.000 . 3.000 2.916 2.556 3.057 0.057 6 0 "[ . 1 . 2 ]" 1
212 1 15 A H1' 1 16 G Q5' 6.000 . 6.000 4.515 3.924 4.938 . 0 0 "[ . 1 . 2 ]" 1
213 1 15 A H1' 1 17 U H5 3.500 . 3.500 3.222 2.257 3.528 0.028 17 0 "[ . 1 . 2 ]" 1
214 1 15 A H1' 1 17 U H6 3.500 . 3.500 3.370 2.288 3.571 0.071 7 0 "[ . 1 . 2 ]" 1
215 1 15 A H1' 1 17 U H1' 5.000 . 5.000 5.009 4.573 5.074 0.074 12 0 "[ . 1 . 2 ]" 1
216 1 15 A H2 1 15 A H2' 7.000 . 7.000 6.384 5.290 6.812 . 0 0 "[ . 1 . 2 ]" 1
217 1 15 A H2' 1 15 A H8 4.000 . 4.000 2.693 2.188 3.663 . 0 0 "[ . 1 . 2 ]" 1
218 1 15 A H3' 1 15 A H8 5.000 . 5.000 4.469 4.273 4.708 . 0 0 "[ . 1 . 2 ]" 1
219 1 15 A H4' 1 15 A H8 5.000 . 5.000 4.559 4.046 4.867 . 0 0 "[ . 1 . 2 ]" 1
220 1 15 A H4' 1 17 U H6 4.000 . 4.000 3.042 2.767 3.707 . 0 0 "[ . 1 . 2 ]" 1
221 1 15 A H4' 1 17 U H1' 4.000 . 4.000 3.859 3.417 4.115 0.115 17 0 "[ . 1 . 2 ]" 1
222 1 15 A Q5' 1 15 A H8 4.000 . 4.000 2.227 1.925 2.576 . 0 0 "[ . 1 . 2 ]" 1
223 1 15 A Q5' 1 17 U H6 5.000 . 5.000 3.439 2.819 4.250 . 0 0 "[ . 1 . 2 ]" 1
224 1 15 A Q5' 1 17 U H1' 3.000 . 3.000 1.993 1.842 2.702 . 0 0 "[ . 1 . 2 ]" 1
225 1 16 G H8 1 17 U H5 6.000 . 6.000 5.942 5.810 6.008 0.008 7 0 "[ . 1 . 2 ]" 1
226 1 16 G H1' 1 16 G H8 4.000 . 4.000 3.877 3.860 3.889 . 0 0 "[ . 1 . 2 ]" 1
227 1 16 G H1' 1 17 U H6 3.500 . 3.500 3.242 2.887 3.531 0.031 16 0 "[ . 1 . 2 ]" 1
228 1 16 G H2' 1 16 G H8 3.500 . 3.500 2.329 2.158 2.783 . 0 0 "[ . 1 . 2 ]" 1
229 1 16 G H3' 1 16 G H8 5.000 . 5.000 4.277 3.999 4.506 . 0 0 "[ . 1 . 2 ]" 1
230 1 16 G H3' 1 17 U H6 5.000 . 5.000 4.831 4.436 5.002 0.002 2 0 "[ . 1 . 2 ]" 1
231 1 16 G H4' 1 16 G H8 5.000 . 5.000 5.007 4.893 5.056 0.056 21 0 "[ . 1 . 2 ]" 1
232 1 16 G H4' 1 17 U H6 3.500 . 3.500 3.389 3.047 3.517 0.017 1 0 "[ . 1 . 2 ]" 1
233 1 16 G H4' 1 17 U H5 5.000 . 5.000 4.167 3.880 4.427 . 0 0 "[ . 1 . 2 ]" 1
234 1 16 G Q5' 1 16 G H8 5.000 . 5.000 3.596 3.403 3.783 . 0 0 "[ . 1 . 2 ]" 1
235 1 17 U H1' 1 17 U H5 5.500 . 5.500 5.195 5.092 5.240 . 0 0 "[ . 1 . 2 ]" 1
236 1 17 U H1' 1 17 U H6 4.000 . 4.000 3.382 3.220 3.471 . 0 0 "[ . 1 . 2 ]" 1
237 1 17 U H1' 1 18 A H8 5.000 . 5.000 4.737 4.487 5.036 0.036 14 0 "[ . 1 . 2 ]" 1
238 1 17 U H2' 1 17 U H6 5.000 . 5.000 4.196 3.937 4.394 . 0 0 "[ . 1 . 2 ]" 1
239 1 17 U H2' 1 18 A H8 3.000 . 3.000 2.288 2.143 2.779 . 0 0 "[ . 1 . 2 ]" 1
240 1 17 U H3' 1 17 U H6 4.000 . 4.000 3.616 3.261 3.981 . 0 0 "[ . 1 . 2 ]" 1
241 1 17 U H3' 1 18 A H8 4.000 . 4.000 2.916 2.322 3.726 . 0 0 "[ . 1 . 2 ]" 1
242 1 17 U H4' 1 17 U H6 5.000 . 5.000 4.118 4.021 4.281 . 0 0 "[ . 1 . 2 ]" 1
243 1 17 U Q5' 1 17 U H6 4.000 . 4.000 2.809 2.171 3.591 . 0 0 "[ . 1 . 2 ]" 1
244 1 17 U H6 1 18 A H8 5.000 . 5.000 4.996 4.806 5.052 0.052 17 0 "[ . 1 . 2 ]" 1
245 1 18 A H2 1 19 G H1' 4.000 . 4.000 2.656 2.346 3.094 . 0 0 "[ . 1 . 2 ]" 1
246 1 18 A H2 1 19 G H4' 5.000 . 5.000 5.000 4.721 5.064 0.064 11 0 "[ . 1 . 2 ]" 1
247 1 18 A H8 1 19 G H8 5.000 . 5.000 4.839 4.472 5.031 0.031 14 0 "[ . 1 . 2 ]" 1
248 1 18 A H1' 1 18 A H8 5.000 . 5.000 3.725 3.659 3.784 . 0 0 "[ . 1 . 2 ]" 1
249 1 18 A H1' 1 18 A H2 5.500 . 5.500 4.768 4.661 4.877 . 0 0 "[ . 1 . 2 ]" 1
250 1 18 A H1' 1 19 G H8 5.000 . 5.000 4.975 4.851 5.039 0.039 21 0 "[ . 1 . 2 ]" 1
251 1 18 A H2' 1 18 A H8 5.000 . 5.000 3.897 3.634 4.143 . 0 0 "[ . 1 . 2 ]" 1
252 1 18 A H2 1 18 A H2' 6.000 . 6.000 4.747 4.374 5.107 . 0 0 "[ . 1 . 2 ]" 1
253 1 18 A H2' 1 19 G H8 3.500 . 3.500 2.245 2.170 2.497 . 0 0 "[ . 1 . 2 ]" 1
254 1 18 A H3' 1 18 A H8 5.000 . 5.000 3.367 3.050 3.764 . 0 0 "[ . 1 . 2 ]" 1
255 1 18 A H3' 1 19 G H8 3.500 . 3.500 2.660 2.210 3.093 . 0 0 "[ . 1 . 2 ]" 1
256 1 18 A H4' 1 18 A H8 5.000 . 5.000 4.428 4.231 4.607 . 0 0 "[ . 1 . 2 ]" 1
257 1 18 A H4' 1 19 G H8 5.500 . 5.500 5.289 4.944 5.530 0.030 6 0 "[ . 1 . 2 ]" 1
258 1 18 A Q5' 1 18 A H8 5.000 . 5.000 3.397 2.183 4.093 . 0 0 "[ . 1 . 2 ]" 1
259 1 19 G H8 1 20 G H8 5.500 . 5.500 3.882 3.548 4.453 . 0 0 "[ . 1 . 2 ]" 1
260 1 19 G H1' 1 19 G H8 5.000 . 5.000 3.784 3.687 3.828 . 0 0 "[ . 1 . 2 ]" 1
261 1 19 G H1' 1 20 G H8 4.000 . 4.000 4.064 4.011 4.124 0.124 4 0 "[ . 1 . 2 ]" 1
262 1 19 G H2' 1 19 G H8 5.000 . 5.000 3.786 3.637 4.035 . 0 0 "[ . 1 . 2 ]" 1
263 1 19 G H2' 1 20 G H8 3.000 . 3.000 2.118 2.038 2.174 . 0 0 "[ . 1 . 2 ]" 1
264 1 19 G H3' 1 19 G H8 3.500 . 3.500 2.920 2.654 3.508 0.008 12 0 "[ . 1 . 2 ]" 1
265 1 19 G H3' 1 20 G H8 3.500 . 3.500 3.467 3.249 3.550 0.050 18 0 "[ . 1 . 2 ]" 1
266 1 19 G H4' 1 19 G H8 5.000 . 5.000 4.334 4.126 4.538 . 0 0 "[ . 1 . 2 ]" 1
267 1 19 G Q5' 1 19 G H8 5.000 . 5.000 3.360 2.891 3.655 . 0 0 "[ . 1 . 2 ]" 1
268 1 20 G H8 1 21 C H5 5.000 . 5.000 3.803 3.092 4.253 . 0 0 "[ . 1 . 2 ]" 1
269 1 20 G H8 1 21 C H6 5.000 . 5.000 4.689 3.993 5.049 0.049 4 0 "[ . 1 . 2 ]" 1
270 1 20 G H1' 1 20 G H8 4.000 . 4.000 3.625 3.432 3.835 . 0 0 "[ . 1 . 2 ]" 1
271 1 20 G H1' 1 21 C H5 5.000 . 5.000 4.910 4.171 5.164 0.164 10 0 "[ . 1 . 2 ]" 1
272 1 20 G H1' 1 21 C H6 4.000 . 4.000 3.943 3.077 4.179 0.179 13 0 "[ . 1 . 2 ]" 1
273 1 20 G H2' 1 20 G H8 5.000 . 5.000 3.911 3.081 4.492 . 0 0 "[ . 1 . 2 ]" 1
274 1 20 G H2' 1 21 C H6 3.000 . 3.000 2.079 1.894 2.564 . 0 0 "[ . 1 . 2 ]" 1
275 1 20 G H2' 1 21 C H5 5.000 . 5.000 3.408 2.578 4.069 . 0 0 "[ . 1 . 2 ]" 1
276 1 20 G H3' 1 20 G H8 4.000 . 4.000 3.944 3.415 4.072 0.072 18 0 "[ . 1 . 2 ]" 1
277 1 20 G H3' 1 21 C H6 5.000 . 5.000 3.246 2.135 4.430 . 0 0 "[ . 1 . 2 ]" 1
278 1 20 G H3' 1 21 C H5 5.000 . 5.000 4.177 2.949 5.053 0.053 3 0 "[ . 1 . 2 ]" 1
279 1 20 G H4' 1 20 G H8 5.000 . 5.000 4.584 4.282 4.780 . 0 0 "[ . 1 . 2 ]" 1
280 1 20 G Q5' 1 20 G H8 5.000 . 5.000 3.514 2.519 4.353 . 0 0 "[ . 1 . 2 ]" 1
281 1 21 C H5 1 22 C H5 5.000 . 5.000 4.047 2.719 5.028 0.028 11 0 "[ . 1 . 2 ]" 1
282 1 21 C H1' 1 21 C H6 4.000 . 4.000 3.394 3.111 3.588 . 0 0 "[ . 1 . 2 ]" 1
283 1 21 C H1' 1 21 C H5 5.000 . 5.000 5.145 4.978 5.259 0.259 13 0 "[ . 1 . 2 ]" 1
284 1 21 C H1' 1 22 C H6 4.000 . 4.000 4.047 4.003 4.144 0.144 14 0 "[ . 1 . 2 ]" 1
285 1 21 C H1' 1 22 C H5 5.000 . 5.000 4.696 4.252 5.061 0.061 14 0 "[ . 1 . 2 ]" 1
286 1 21 C H2' 1 21 C H6 5.000 . 5.000 3.728 3.186 4.329 . 0 0 "[ . 1 . 2 ]" 1
287 1 21 C H2' 1 22 C H6 3.000 . 3.000 2.155 2.040 2.292 . 0 0 "[ . 1 . 2 ]" 1
288 1 21 C H3' 1 21 C H6 5.000 . 5.000 4.183 3.165 4.719 . 0 0 "[ . 1 . 2 ]" 1
289 1 21 C H3' 1 22 C H6 5.000 . 5.000 3.357 2.124 4.178 . 0 0 "[ . 1 . 2 ]" 1
290 1 21 C H4' 1 21 C H6 5.000 . 5.000 4.309 4.065 4.460 . 0 0 "[ . 1 . 2 ]" 1
291 1 21 C Q5' 1 21 C H6 5.000 . 5.000 3.885 2.526 4.380 . 0 0 "[ . 1 . 2 ]" 1
292 1 22 C H1' 1 22 C H6 4.000 . 4.000 3.550 3.335 3.733 . 0 0 "[ . 1 . 2 ]" 1
293 1 22 C H2' 1 22 C H5 6.000 . 6.000 5.040 4.203 5.376 . 0 0 "[ . 1 . 2 ]" 1
294 1 22 C H2' 1 22 C H6 4.000 . 4.000 3.543 2.189 4.070 0.070 14 0 "[ . 1 . 2 ]" 1
295 1 22 C H3' 1 22 C H5 6.000 . 6.000 5.121 4.495 6.009 0.009 2 0 "[ . 1 . 2 ]" 1
296 1 22 C H3' 1 22 C H6 4.000 . 4.000 3.187 2.198 4.021 0.021 9 0 "[ . 1 . 2 ]" 1
297 1 22 C H4' 1 22 C H6 5.000 . 5.000 4.241 3.911 4.599 . 0 0 "[ . 1 . 2 ]" 1
298 1 22 C Q5' 1 22 C H6 5.000 . 5.000 3.235 2.228 4.139 . 0 0 "[ . 1 . 2 ]" 1
299 1 1 G H1 1 2 G H1 5.000 . 5.000 3.431 3.218 3.724 . 0 0 "[ . 1 . 2 ]" 1
300 1 1 G H1 1 22 C H5 6.000 . 6.000 4.877 4.648 5.399 . 0 0 "[ . 1 . 2 ]" 1
301 1 2 G H1 1 3 C H1' 5.000 . 5.000 4.429 3.564 5.014 0.014 11 0 "[ . 1 . 2 ]" 1
302 1 2 G H1 1 20 G H1 5.000 . 5.000 3.563 3.239 3.857 . 0 0 "[ . 1 . 2 ]" 1
303 1 2 G H1 1 21 C H5 6.000 . 6.000 5.058 4.605 5.499 . 0 0 "[ . 1 . 2 ]" 1
304 1 2 G H1 1 22 C H5 5.000 . 5.000 4.613 3.835 5.018 0.018 9 0 "[ . 1 . 2 ]" 1
305 1 2 G H1 1 22 C H1' 5.000 . 5.000 4.905 4.143 5.034 0.034 13 0 "[ . 1 . 2 ]" 1
306 1 3 C H5 1 20 G H1 6.000 . 6.000 5.450 4.704 5.666 . 0 0 "[ . 1 . 2 ]" 1
307 1 3 C H2' 1 20 G H1 6.000 . 6.000 4.929 4.342 5.638 . 0 0 "[ . 1 . 2 ]" 1
308 1 4 C H5 1 20 G H1 5.000 . 5.000 4.182 3.797 4.830 . 0 0 "[ . 1 . 2 ]" 1
309 1 4 C H1' 1 20 G H1 5.000 . 5.000 4.936 4.630 5.041 0.041 17 0 "[ . 1 . 2 ]" 1
310 1 20 G H1 1 21 C H1' 5.000 . 5.000 4.659 4.019 5.036 0.036 18 0 "[ . 1 . 2 ]" 1
311 1 19 G H1 1 20 G H1 5.000 . 5.000 3.880 3.465 4.684 . 0 0 "[ . 1 . 2 ]" 1
312 1 4 C H5 1 19 G H1 6.000 . 6.000 5.224 5.074 5.399 . 0 0 "[ . 1 . 2 ]" 1
313 1 4 C H2' 1 19 G H1 6.000 . 6.000 5.826 5.625 5.999 . 0 0 "[ . 1 . 2 ]" 1
314 1 19 G H1 1 20 G H1' 5.000 . 5.000 4.861 4.397 5.060 0.060 18 0 "[ . 1 . 2 ]" 1
315 1 5 G H1' 1 19 G H1 5.000 . 5.000 3.878 3.338 4.391 . 0 0 "[ . 1 . 2 ]" 1
316 1 5 G H1 1 16 G H1' 5.000 . 5.000 3.503 2.988 4.982 . 0 0 "[ . 1 . 2 ]" 1
317 1 5 G H1 1 17 U H5 5.000 . 5.000 3.079 2.243 4.437 . 0 0 "[ . 1 . 2 ]" 1
318 1 5 G H1 1 17 U H6 5.000 . 5.000 4.243 3.497 5.013 0.013 11 0 "[ . 1 . 2 ]" 1
319 1 5 G H1 1 19 G H1 6.000 . 6.000 5.695 5.013 6.018 0.018 11 0 "[ . 1 . 2 ]" 1
320 1 5 G H2' 1 16 G H1 4.000 . 4.000 3.283 2.677 3.919 . 0 0 "[ . 1 . 2 ]" 1
321 1 5 G H3' 1 16 G H1 4.000 . 4.000 3.629 2.789 4.026 0.026 9 0 "[ . 1 . 2 ]" 1
322 1 5 G H8 1 16 G H1 5.000 . 5.000 3.378 2.774 4.649 . 0 0 "[ . 1 . 2 ]" 1
323 1 15 A H2 1 16 G H1 5.000 . 5.000 4.459 3.649 4.996 . 0 0 "[ . 1 . 2 ]" 1
324 1 6 A H8 1 17 U H3 3.500 . 3.500 3.477 3.143 3.549 0.049 20 0 "[ . 1 . 2 ]" 1
325 1 15 A H2 1 17 U H3 6.000 . 6.000 5.550 4.940 6.044 0.044 5 0 "[ . 1 . 2 ]" 1
326 1 15 A H8 1 17 U H3 5.000 . 5.000 4.403 3.831 4.974 . 0 0 "[ . 1 . 2 ]" 1
327 1 15 A Q5' 1 17 U H3 6.000 . 6.000 5.467 5.400 5.546 . 0 0 "[ . 1 . 2 ]" 1
328 1 17 U H2' 1 17 U H3 6.000 . 6.000 4.116 4.028 4.259 . 0 0 "[ . 1 . 2 ]" 1
329 1 17 U H3 1 18 A H1' 5.000 . 5.000 4.694 4.111 5.012 0.012 3 0 "[ . 1 . 2 ]" 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 23
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 1.085
_Distance_constraint_stats_list.Viol_max 0.010
_Distance_constraint_stats_list.Viol_rms 0.0008
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0040
_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 0.001 0.000 4 0 "[ . 1 . 2 ]"
1 2 G 0.004 0.003 17 0 "[ . 1 . 2 ]"
1 3 C 0.008 0.005 9 0 "[ . 1 . 2 ]"
1 4 C 0.010 0.010 11 0 "[ . 1 . 2 ]"
1 5 G 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 6 A 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 7 A 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 15 A 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 16 G 0.029 0.007 7 0 "[ . 1 . 2 ]"
1 17 U 0.029 0.007 7 0 "[ . 1 . 2 ]"
1 18 A 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 19 G 0.010 0.010 11 0 "[ . 1 . 2 ]"
1 20 G 0.008 0.005 9 0 "[ . 1 . 2 ]"
1 21 C 0.004 0.003 17 0 "[ . 1 . 2 ]"
1 22 C 0.001 0.000 4 0 "[ . 1 . 2 ]"
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 N1 1 22 C N3 3.300 . 3.300 2.771 2.512 3.064 . 0 0 "[ . 1 . 2 ]" 2
2 1 1 G O6 1 22 C N4 3.300 . 3.300 2.982 2.483 3.300 0.000 4 0 "[ . 1 . 2 ]" 2
3 1 1 G N2 1 22 C O2 3.300 . 3.300 2.448 2.317 3.168 . 0 0 "[ . 1 . 2 ]" 2
4 1 2 G H1 1 21 C N3 2.300 . 2.300 2.007 1.688 2.288 . 0 0 "[ . 1 . 2 ]" 2
5 1 2 G N1 1 21 C N3 3.300 . 3.300 2.979 2.698 3.292 . 0 0 "[ . 1 . 2 ]" 2
6 1 2 G O6 1 21 C N4 3.300 . 3.300 2.802 2.368 3.301 0.001 8 0 "[ . 1 . 2 ]" 2
7 1 2 G N2 1 21 C O2 3.300 . 3.300 3.055 2.501 3.303 0.003 17 0 "[ . 1 . 2 ]" 2
8 1 3 C N3 1 20 G H1 2.300 . 2.300 2.148 1.642 2.303 0.003 21 0 "[ . 1 . 2 ]" 2
9 1 3 C N3 1 20 G N1 3.300 . 3.300 3.073 2.643 3.294 . 0 0 "[ . 1 . 2 ]" 2
10 1 3 C N4 1 20 G O6 3.300 . 3.300 2.954 2.522 3.230 . 0 0 "[ . 1 . 2 ]" 2
11 1 3 C O2 1 20 G N2 3.300 . 3.300 3.106 2.619 3.305 0.005 9 0 "[ . 1 . 2 ]" 2
12 1 4 C N3 1 19 G H1 2.300 . 2.300 1.902 1.835 2.064 . 0 0 "[ . 1 . 2 ]" 2
13 1 4 C N3 1 19 G N1 3.300 . 3.300 2.897 2.839 3.060 . 0 0 "[ . 1 . 2 ]" 2
14 1 4 C N4 1 19 G O6 3.300 . 3.300 3.262 3.175 3.310 0.010 11 0 "[ . 1 . 2 ]" 2
15 1 4 C O2 1 19 G N2 3.300 . 3.300 2.428 2.299 2.682 . 0 0 "[ . 1 . 2 ]" 2
16 1 5 G N3 1 18 A N6 3.300 . 3.300 2.408 2.347 2.540 . 0 0 "[ . 1 . 2 ]" 2
17 1 5 G N2 1 18 A N7 3.300 . 3.300 2.460 2.371 2.777 . 0 0 "[ . 1 . 2 ]" 2
18 1 6 A N7 1 17 U H3 2.300 . 2.300 1.979 1.759 2.232 . 0 0 "[ . 1 . 2 ]" 2
19 1 6 A N7 1 17 U N3 3.300 . 3.300 2.873 2.624 3.184 . 0 0 "[ . 1 . 2 ]" 2
20 1 6 A N6 1 17 U O2 3.300 . 3.300 2.820 2.368 3.199 . 0 0 "[ . 1 . 2 ]" 2
21 1 16 G N2 1 17 U O4 3.300 . 3.300 3.097 2.676 3.307 0.007 7 0 "[ . 1 . 2 ]" 2
22 1 7 A N7 1 15 A N6 3.300 . 3.300 2.454 2.323 3.263 . 0 0 "[ . 1 . 2 ]" 2
23 1 7 A N6 1 15 A N7 3.300 . 3.300 2.992 2.419 3.278 . 0 0 "[ . 1 . 2 ]" 2
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