NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
606070 |
2nby   |
25997 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nby
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 318
_Distance_constraint_stats_list.Viol_count 925
_Distance_constraint_stats_list.Viol_total 8314.091
_Distance_constraint_stats_list.Viol_max 2.042
_Distance_constraint_stats_list.Viol_rms 0.5224
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2614
_Distance_constraint_stats_list.Viol_average_violations_only 0.8988
_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 27.961 1.813 6 10 [*****+-***]
1 2 G 40.221 1.912 2 10 [*+****-***]
1 3 G 39.542 1.912 2 10 [*+***-****]
1 4 C 41.626 1.965 2 10 [*+***-****]
1 5 A 44.963 1.965 2 10 [*+*******-]
1 6 G 27.080 1.911 8 10 [*******+*-]
1 7 A 17.506 1.341 5 10 [****+-****]
1 8 A 20.819 1.686 3 10 [**+****-**]
1 9 G 16.301 1.555 3 10 [**+****-**]
1 10 G 19.252 1.452 2 10 [*+-*******]
1 11 U 13.885 1.484 2 10 [*+-*******]
1 12 A 40.323 1.869 10 10 [*****-***+]
1 13 C 29.834 1.835 10 10 [*****-***+]
1 14 C 39.234 1.835 10 10 [********-+]
1 15 C 40.131 1.864 3 10 [**+*****-*]
1 16 C 42.250 1.946 9 10 [-*******+*]
1 17 A 41.256 1.946 9 10 [**-*****+*]
1 18 U 35.702 1.735 10 10 [******-**+]
1 19 U 26.808 1.735 10 10 [*********+]
1 20 G 3.894 0.474 4 0 "[ . 1]"
1 21 U 5.762 0.460 4 0 "[ . 1]"
1 22 A 23.945 1.572 10 10 [********-+]
1 23 U 24.343 1.765 5 10 [****+***-*]
1 24 G 39.886 1.805 6 10 [*-***+****]
1 25 G 37.359 1.805 6 10 [*-***+****]
1 26 G 39.452 1.858 10 10 [********-+]
1 27 A 47.166 2.042 7 10 [******+***]
1 28 U 25.753 2.042 7 10 [******+**-]
1 29 C 30.767 1.906 2 10 [*+*******-]
1 30 U 27.750 1.906 2 10 [*+*******-]
1 31 G 19.900 1.585 5 10 [****+*-***]
1 32 A 21.413 1.646 1 10 [+*****-***]
1 33 U 27.483 1.693 7 10 [******+***]
1 34 C 37.984 1.693 7 10 [-*****+***]
1 35 U 40.030 1.919 4 10 [***+****-*]
1 36 G 45.061 1.919 4 10 [***+****-*]
1 37 C 42.999 1.870 7 10 [******+*-*]
1 38 C 44.027 1.975 1 10 [+*********]
1 39 C 28.705 1.975 1 10 [+***-*****]
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 H8 1 1 G HO2' 3.000 . 4.000 5.502 5.267 5.642 1.642 1 10 [+****-****] 1
2 1 1 G H3' 1 1 G H8 2.000 . 3.000 2.966 2.927 3.023 0.023 3 0 "[ . 1]" 1
3 1 1 G H3' 1 1 G H5'' 2.300 . 3.300 3.006 3.000 3.015 . 0 0 "[ . 1]" 1
4 1 1 G H4' 1 1 G H5' 1.700 . 2.700 2.472 2.470 2.477 . 0 0 "[ . 1]" 1
5 1 1 G H4' 1 1 G H5'' 1.700 . 2.700 2.361 2.358 2.363 . 0 0 "[ . 1]" 1
6 1 1 G H8 1 2 G H8 4.000 . 5.000 4.665 4.618 4.710 . 0 0 "[ . 1]" 1
7 1 1 G HO2' 1 2 G H8 1.700 . 2.700 3.992 3.733 4.513 1.813 6 10 [*****+-***] 1
8 1 1 G H3' 1 2 G H8 2.300 . 3.300 3.033 3.002 3.095 . 0 0 "[ . 1]" 1
9 1 2 G H8 1 2 G HO2' 3.000 . 4.000 5.464 5.099 5.645 1.645 6 10 [*-***+****] 1
10 1 2 G H3' 1 2 G H8 2.000 . 3.000 3.041 3.024 3.069 0.069 2 0 "[ . 1]" 1
11 1 2 G H3' 1 2 G H5'' 2.300 . 3.300 3.044 3.035 3.055 . 0 0 "[ . 1]" 1
12 1 2 G H4' 1 2 G H5' 1.700 . 2.700 2.479 2.476 2.482 . 0 0 "[ . 1]" 1
13 1 2 G H4' 1 2 G H5'' 1.700 . 2.700 2.369 2.364 2.375 . 0 0 "[ . 1]" 1
14 1 2 G H8 1 3 G H8 4.000 . 5.000 4.722 4.670 4.765 . 0 0 "[ . 1]" 1
15 1 2 G HO2' 1 3 G H8 1.700 . 2.700 3.926 3.618 4.612 1.912 2 10 [*+****-***] 1
16 1 2 G H3' 1 3 G H8 2.300 . 3.300 3.171 3.125 3.258 . 0 0 "[ . 1]" 1
17 1 3 G H8 1 3 G HO2' 3.000 . 4.000 5.216 5.047 5.607 1.607 6 10 [*****+*-**] 1
18 1 3 G H3' 1 3 G H8 2.000 . 3.000 3.062 3.029 3.099 0.099 2 0 "[ . 1]" 1
19 1 3 G H3' 1 3 G H5'' 2.300 . 3.300 3.048 3.038 3.056 . 0 0 "[ . 1]" 1
20 1 3 G H4' 1 3 G H5' 1.700 . 2.700 2.479 2.475 2.483 . 0 0 "[ . 1]" 1
21 1 3 G H4' 1 3 G H5'' 1.700 . 2.700 2.370 2.364 2.377 . 0 0 "[ . 1]" 1
22 1 3 G H8 1 4 C H6 4.000 . 5.000 4.975 4.951 4.997 . 0 0 "[ . 1]" 1
23 1 3 G H8 1 4 C H5 4.000 . 5.000 4.136 4.078 4.249 . 0 0 "[ . 1]" 1
24 1 3 G HO2' 1 4 C H6 1.700 . 2.700 4.148 3.348 4.608 1.908 2 10 [*+***-****] 1
25 1 3 G H3' 1 4 C H6 2.300 . 3.300 3.203 3.134 3.324 0.024 2 0 "[ . 1]" 1
26 1 4 C H6 1 4 C HO2' 3.000 . 4.000 4.983 4.810 5.427 1.427 4 10 [***+*****-] 1
27 1 4 C H3' 1 4 C H6 2.000 . 3.000 2.802 2.779 2.831 . 0 0 "[ . 1]" 1
28 1 4 C H3' 1 4 C H5'' 2.300 . 3.300 3.031 3.023 3.044 . 0 0 "[ . 1]" 1
29 1 4 C H4' 1 4 C H5' 1.700 . 2.700 2.474 2.470 2.477 . 0 0 "[ . 1]" 1
30 1 4 C H4' 1 4 C H5'' 1.700 . 2.700 2.375 2.368 2.380 . 0 0 "[ . 1]" 1
31 1 4 C H6 1 5 A H8 4.000 . 5.000 4.692 4.626 4.744 . 0 0 "[ . 1]" 1
32 1 4 C HO2' 1 5 A H8 1.700 . 2.700 4.429 3.608 4.665 1.965 2 10 [*+*-******] 1
33 1 4 C H3' 1 5 A H8 2.300 . 3.300 3.168 3.136 3.257 . 0 0 "[ . 1]" 1
34 1 5 A H8 1 5 A HO2' 3.000 . 4.000 5.281 5.057 5.581 1.581 1 10 [+-********] 1
35 1 5 A H3' 1 5 A H8 2.000 . 3.000 2.984 2.949 3.027 0.027 2 0 "[ . 1]" 1
36 1 5 A H3' 1 5 A H5'' 2.300 . 3.300 3.051 3.043 3.058 . 0 0 "[ . 1]" 1
37 1 5 A H4' 1 5 A H5' 1.700 . 2.700 2.486 2.477 2.488 . 0 0 "[ . 1]" 1
38 1 5 A H4' 1 5 A H5'' 1.700 . 2.700 2.361 2.357 2.371 . 0 0 "[ . 1]" 1
39 1 5 A H2 1 6 G H1' 4.000 . 5.000 4.077 3.848 4.188 . 0 0 "[ . 1]" 1
40 1 5 A H2 1 36 G H1' 4.000 . 5.000 3.590 3.506 3.662 . 0 0 "[ . 1]" 1
41 1 5 A H8 1 6 G H8 4.000 . 5.000 4.672 4.617 4.702 . 0 0 "[ . 1]" 1
42 1 5 A HO2' 1 6 G H8 1.700 . 2.700 4.182 3.399 4.611 1.911 8 10 [*******+*-] 1
43 1 5 A H3' 1 6 G H8 2.300 . 3.300 3.168 3.131 3.207 . 0 0 "[ . 1]" 1
44 1 6 G H8 1 6 G HO2' 3.000 . 4.000 5.204 5.045 5.505 1.505 9 10 [*******-+*] 1
45 1 6 G H3' 1 6 G H8 2.000 . 3.000 3.016 2.965 3.086 0.086 2 0 "[ . 1]" 1
46 1 6 G H3' 1 6 G H5'' 2.300 . 3.300 3.058 3.048 3.067 . 0 0 "[ . 1]" 1
47 1 6 G H4' 1 6 G H5' 1.700 . 2.700 2.489 2.484 2.493 . 0 0 "[ . 1]" 1
48 1 6 G H4' 1 6 G H5'' 1.700 . 2.700 2.358 2.351 2.366 . 0 0 "[ . 1]" 1
49 1 6 G H8 1 7 A H8 4.000 . 5.000 4.787 4.734 4.843 . 0 0 "[ . 1]" 1
50 1 6 G H3' 1 7 A H8 2.300 . 3.300 3.237 3.169 3.305 0.005 3 0 "[ . 1]" 1
51 1 7 A H8 1 7 A HO2' 3.000 . 4.000 5.221 5.075 5.341 1.341 5 10 [**-*+*****] 1
52 1 7 A H3' 1 7 A H8 2.000 . 3.000 3.021 2.977 3.039 0.039 2 0 "[ . 1]" 1
53 1 7 A H3' 1 7 A H5'' 2.300 . 3.300 3.037 3.024 3.053 . 0 0 "[ . 1]" 1
54 1 7 A H4' 1 7 A H5' 1.700 . 2.700 2.480 2.476 2.482 . 0 0 "[ . 1]" 1
55 1 7 A H4' 1 7 A H5'' 1.700 . 2.700 2.373 2.367 2.379 . 0 0 "[ . 1]" 1
56 1 7 A H2 1 8 A H1' 4.000 . 6.000 4.293 4.146 4.446 . 0 0 "[ . 1]" 1
57 1 7 A H2 1 34 C H1' 4.000 . 6.000 4.014 3.669 4.250 . 0 0 "[ . 1]" 1
58 1 7 A H8 1 8 A H8 4.000 . 6.000 4.615 4.519 4.770 . 0 0 "[ . 1]" 1
59 1 7 A HO2' 1 8 A H8 1.700 . 3.700 4.205 3.930 4.545 0.845 1 5 "[+ * .- * *]" 1
60 1 7 A H3' 1 8 A H8 2.300 . 4.300 2.961 2.914 3.023 . 0 0 "[ . 1]" 1
61 1 8 A H8 1 8 A HO2' 3.000 . 4.000 5.274 5.010 5.686 1.686 3 10 [**+*****-*] 1
62 1 8 A H3' 1 8 A H8 2.000 . 3.000 3.068 2.987 3.143 0.143 3 0 "[ . 1]" 1
63 1 8 A H3' 1 8 A H5'' 2.300 . 3.300 3.031 3.017 3.044 . 0 0 "[ . 1]" 1
64 1 8 A H4' 1 8 A H5' 1.700 . 2.700 2.478 2.475 2.481 . 0 0 "[ . 1]" 1
65 1 8 A H4' 1 8 A H5'' 1.700 . 2.700 2.358 2.349 2.366 . 0 0 "[ . 1]" 1
66 1 8 A H2 1 32 A H1' 5.000 4.000 7.000 4.301 4.097 4.536 . 0 0 "[ . 1]" 1
67 1 8 A H2 1 31 G H1' 5.000 4.000 7.000 6.813 6.757 6.925 . 0 0 "[ . 1]" 1
68 1 8 A H2 1 9 G H1' 4.000 . 6.000 3.635 3.371 3.858 . 0 0 "[ . 1]" 1
69 1 8 A HO2' 1 9 G H8 2.300 . 4.300 4.400 3.683 4.931 0.631 4 3 "[ +. -*1]" 1
70 1 8 A H3' 1 9 G H8 4.000 . 6.000 3.250 3.176 3.353 . 0 0 "[ . 1]" 1
71 1 9 G H8 1 9 G HO2' 3.000 . 4.000 5.241 5.029 5.555 1.555 3 10 [-*+*******] 1
72 1 9 G H3' 1 9 G H8 2.000 . 3.000 3.127 3.060 3.230 0.230 3 0 "[ . 1]" 1
73 1 9 G H3' 1 9 G H5'' 2.300 . 3.300 3.013 2.980 3.041 . 0 0 "[ . 1]" 1
74 1 9 G H4' 1 9 G H5' 1.700 . 2.700 2.465 2.460 2.467 . 0 0 "[ . 1]" 1
75 1 9 G H4' 1 9 G H5'' 1.700 . 2.700 2.382 2.377 2.388 . 0 0 "[ . 1]" 1
76 1 9 G H8 1 10 G H8 4.000 . 5.000 4.783 4.612 4.962 . 0 0 "[ . 1]" 1
77 1 9 G H3' 1 10 G H8 2.300 . 3.300 3.308 3.201 3.406 0.106 5 0 "[ . 1]" 1
78 1 10 G H8 1 10 G HO2' 3.000 . 4.000 5.242 5.043 5.452 1.452 2 10 [*+**-*****] 1
79 1 10 G H3' 1 10 G H8 2.000 . 3.000 2.982 2.801 3.121 0.121 3 0 "[ . 1]" 1
80 1 10 G H3' 1 10 G H5'' 2.300 . 3.300 3.052 2.965 3.106 . 0 0 "[ . 1]" 1
81 1 10 G H4' 1 10 G H5' 1.700 . 2.700 2.494 2.485 2.504 . 0 0 "[ . 1]" 1
82 1 10 G H4' 1 10 G H5'' 1.700 . 2.700 2.361 2.345 2.375 . 0 0 "[ . 1]" 1
83 1 10 G H8 1 11 U H6 4.000 . 5.000 4.091 3.863 4.609 . 0 0 "[ . 1]" 1
84 1 10 G H8 1 11 U H5 4.000 . 5.000 4.202 3.416 5.475 0.475 2 0 "[ . 1]" 1
85 1 10 G H3' 1 11 U H6 2.800 2.300 3.300 2.291 1.755 2.786 0.545 3 1 "[ + . 1]" 1
86 1 10 G H1' 1 12 A H8 4.000 . 5.000 5.406 5.191 5.619 0.619 6 2 "[ -+ 1]" 1
87 1 11 U H6 1 11 U HO2' 3.000 . 4.000 4.976 4.695 5.484 1.484 2 10 [*+******-*] 1
88 1 11 U H3' 1 11 U H6 2.000 . 3.000 3.126 2.883 3.429 0.429 10 0 "[ . 1]" 1
89 1 11 U H3' 1 11 U H5'' 2.300 . 3.300 2.738 2.617 2.803 . 0 0 "[ . 1]" 1
90 1 11 U H4' 1 11 U H5' 1.700 . 2.700 2.452 2.391 2.495 . 0 0 "[ . 1]" 1
91 1 11 U H4' 1 11 U H5'' 1.700 . 2.700 2.382 2.348 2.443 . 0 0 "[ . 1]" 1
92 1 11 U H5 1 12 A H8 6.000 6.000 9.000 6.837 6.289 7.549 . 0 0 "[ . 1]" 1
93 1 11 U H1' 1 12 A H8 3.000 2.500 4.000 3.041 2.486 4.071 0.071 2 0 "[ . 1]" 1
94 1 11 U HO2' 1 12 A H8 4.000 3.000 5.000 3.709 2.858 5.124 0.142 1 0 "[ . 1]" 1
95 1 12 A H8 1 12 A HO2' 3.000 . 4.000 5.690 5.210 5.869 1.869 10 10 [-********+] 1
96 1 12 A H3' 1 12 A H8 2.000 . 3.000 3.647 3.471 3.825 0.825 10 9 [****.-***+] 1
97 1 12 A H3' 1 12 A H5'' 2.300 . 3.300 3.395 3.289 3.458 0.158 9 0 "[ . 1]" 1
98 1 12 A H4' 1 12 A H5' 1.700 . 2.700 2.710 2.659 2.733 0.033 9 0 "[ . 1]" 1
99 1 12 A H4' 1 12 A H5'' 1.700 . 2.700 2.199 2.172 2.242 . 0 0 "[ . 1]" 1
100 1 12 A H2 1 29 C H1' 5.000 4.000 6.000 3.453 3.304 3.636 0.696 6 6 "[ *+***-]" 1
101 1 12 A H2 1 13 C H1' 4.500 3.500 6.000 3.153 3.014 3.291 0.486 7 0 "[ . 1]" 1
102 1 12 A H8 1 13 C H6 4.000 . 6.000 5.527 5.363 5.890 . 0 0 "[ . 1]" 1
103 1 12 A HO2' 1 13 C H6 1.700 . 3.700 3.803 3.175 4.516 0.816 1 3 "[+* .- 1]" 1
104 1 12 A H3' 1 13 C H6 2.300 . 4.300 2.882 2.657 3.037 . 0 0 "[ . 1]" 1
105 1 13 C H6 1 13 C HO2' 3.000 . 4.000 4.935 4.686 5.367 1.367 5 10 [****+****-] 1
106 1 13 C H3' 1 13 C H6 2.000 . 3.000 2.567 2.449 2.615 . 0 0 "[ . 1]" 1
107 1 13 C H3' 1 13 C H5'' 2.300 . 3.300 3.023 2.972 3.045 . 0 0 "[ . 1]" 1
108 1 13 C H4' 1 13 C H5' 1.700 . 2.700 2.475 2.464 2.482 . 0 0 "[ . 1]" 1
109 1 13 C H4' 1 13 C H5'' 1.700 . 2.700 2.368 2.354 2.386 . 0 0 "[ . 1]" 1
110 1 13 C H6 1 14 C H5 4.000 . 5.000 4.310 4.220 4.470 . 0 0 "[ . 1]" 1
111 1 13 C H6 1 14 C H6 4.000 . 5.000 4.900 4.786 4.970 . 0 0 "[ . 1]" 1
112 1 13 C HO2' 1 14 C H6 1.700 . 2.700 4.157 3.359 4.535 1.835 10 10 [****-****+] 1
113 1 13 C H3' 1 14 C H6 2.300 . 3.300 3.256 3.204 3.329 0.029 8 0 "[ . 1]" 1
114 1 14 C H6 1 14 C HO2' 3.000 . 4.000 5.002 4.816 5.419 1.419 9 10 [**-*****+*] 1
115 1 14 C H3' 1 14 C H6 2.000 . 3.000 2.736 2.701 2.772 . 0 0 "[ . 1]" 1
116 1 14 C H3' 1 14 C H5'' 2.300 . 3.300 3.022 3.007 3.037 . 0 0 "[ . 1]" 1
117 1 14 C H4' 1 14 C H5' 1.700 . 2.700 2.466 2.460 2.470 . 0 0 "[ . 1]" 1
118 1 14 C H4' 1 14 C H5'' 1.700 . 2.700 2.388 2.382 2.395 . 0 0 "[ . 1]" 1
119 1 14 C H6 1 15 C H5 4.000 . 5.000 4.131 4.090 4.215 . 0 0 "[ . 1]" 1
120 1 14 C H6 1 15 C H6 4.000 . 5.000 4.820 4.735 4.873 . 0 0 "[ . 1]" 1
121 1 14 C HO2' 1 15 C H6 1.700 . 2.700 4.157 3.334 4.510 1.810 8 10 [*******+-*] 1
122 1 14 C H3' 1 15 C H6 2.300 . 3.300 3.289 3.266 3.322 0.022 8 0 "[ . 1]" 1
123 1 15 C H6 1 15 C HO2' 3.000 . 4.000 4.937 4.795 5.172 1.172 6 10 [**-**+****] 1
124 1 15 C H3' 1 15 C H6 2.000 . 3.000 2.790 2.740 2.830 . 0 0 "[ . 1]" 1
125 1 15 C H3' 1 15 C H5'' 2.300 . 3.300 3.043 3.035 3.050 . 0 0 "[ . 1]" 1
126 1 15 C H4' 1 15 C H5' 1.700 . 2.700 2.477 2.471 2.484 . 0 0 "[ . 1]" 1
127 1 15 C H4' 1 15 C H5'' 1.700 . 2.700 2.374 2.368 2.380 . 0 0 "[ . 1]" 1
128 1 15 C H6 1 16 C H5 4.000 . 5.000 4.082 4.009 4.135 . 0 0 "[ . 1]" 1
129 1 15 C H6 1 16 C H6 4.000 . 5.000 4.832 4.788 4.855 . 0 0 "[ . 1]" 1
130 1 15 C HO2' 1 16 C H6 1.700 . 2.700 4.287 3.760 4.564 1.864 3 10 [**+**-****] 1
131 1 15 C H3' 1 16 C H6 2.300 . 3.300 3.327 3.289 3.378 0.078 8 0 "[ . 1]" 1
132 1 16 C H6 1 16 C HO2' 3.000 . 4.000 4.920 4.810 5.284 1.284 3 10 [-*+*******] 1
133 1 16 C H3' 1 16 C H6 2.000 . 3.000 2.807 2.778 2.833 . 0 0 "[ . 1]" 1
134 1 16 C H3' 1 16 C H5'' 2.300 . 3.300 3.058 3.052 3.067 . 0 0 "[ . 1]" 1
135 1 16 C H4' 1 16 C H5' 1.700 . 2.700 2.486 2.483 2.490 . 0 0 "[ . 1]" 1
136 1 16 C H4' 1 16 C H5'' 1.700 . 2.700 2.364 2.360 2.368 . 0 0 "[ . 1]" 1
137 1 16 C H6 1 17 A H8 4.000 . 5.000 4.665 4.636 4.700 . 0 0 "[ . 1]" 1
138 1 16 C HO2' 1 17 A H8 1.700 . 2.700 4.389 3.611 4.646 1.946 9 10 [**-*****+*] 1
139 1 16 C H3' 1 17 A H8 2.300 . 3.300 3.238 3.206 3.294 . 0 0 "[ . 1]" 1
140 1 17 A H8 1 17 A HO2' 3.000 . 4.000 5.298 5.086 5.535 1.535 6 10 [*****+*-**] 1
141 1 17 A H3' 1 17 A H8 2.000 . 3.000 2.966 2.930 2.994 . 0 0 "[ . 1]" 1
142 1 17 A H3' 1 17 A H5'' 2.300 . 3.300 3.054 3.047 3.063 . 0 0 "[ . 1]" 1
143 1 17 A H4' 1 17 A H5' 1.700 . 2.700 2.486 2.482 2.489 . 0 0 "[ . 1]" 1
144 1 17 A H4' 1 17 A H5'' 1.700 . 2.700 2.365 2.362 2.367 . 0 0 "[ . 1]" 1
145 1 17 A H2 1 18 U H1' 4.000 . 5.000 3.935 3.799 4.061 . 0 0 "[ . 1]" 1
146 1 17 A H2 1 24 G H1' 4.000 . 5.000 3.890 3.763 4.043 . 0 0 "[ . 1]" 1
147 1 17 A H8 1 18 U H6 4.000 . 5.000 4.837 4.705 4.896 . 0 0 "[ . 1]" 1
148 1 17 A HO2' 1 18 U H6 1.700 . 2.700 3.839 3.137 4.271 1.571 8 9 "[**-** *+**]" 1
149 1 17 A H3' 1 18 U H6 2.300 . 3.300 3.098 3.051 3.159 . 0 0 "[ . 1]" 1
150 1 18 U H6 1 18 U HO2' 3.000 . 4.000 4.914 4.790 5.181 1.181 2 10 [*+****-***] 1
151 1 18 U H3' 1 18 U H6 2.000 . 3.000 2.815 2.762 2.861 . 0 0 "[ . 1]" 1
152 1 18 U H3' 1 18 U H5'' 2.300 . 3.300 3.004 2.985 3.023 . 0 0 "[ . 1]" 1
153 1 18 U H4' 1 18 U H5' 1.700 . 2.700 2.460 2.453 2.467 . 0 0 "[ . 1]" 1
154 1 18 U H4' 1 18 U H5'' 1.700 . 2.700 2.390 2.381 2.401 . 0 0 "[ . 1]" 1
155 1 18 U H6 1 19 U H5 4.000 . 5.000 4.052 3.801 4.238 . 0 0 "[ . 1]" 1
156 1 18 U H6 1 19 U H6 4.000 . 5.000 4.421 4.279 4.531 . 0 0 "[ . 1]" 1
157 1 18 U HO2' 1 19 U H6 1.700 . 2.700 4.218 3.774 4.435 1.735 10 10 [*-*******+] 1
158 1 18 U H3' 1 19 U H6 2.300 . 3.300 2.663 2.563 2.781 . 0 0 "[ . 1]" 1
159 1 19 U H6 1 19 U HO2' 3.000 . 4.000 5.110 4.798 5.569 1.569 8 10 [*******+*-] 1
160 1 19 U H3' 1 19 U H6 2.000 . 3.000 3.053 3.032 3.079 0.079 7 0 "[ . 1]" 1
161 1 19 U H3' 1 19 U H5'' 2.300 . 3.300 2.890 2.842 2.951 . 0 0 "[ . 1]" 1
162 1 19 U H4' 1 19 U H5' 1.700 . 2.700 2.405 2.388 2.443 . 0 0 "[ . 1]" 1
163 1 19 U H4' 1 19 U H5'' 1.700 . 2.700 2.443 2.405 2.462 . 0 0 "[ . 1]" 1
164 1 20 G H1' 1 21 U H5 4.000 . 5.000 5.018 4.812 5.130 0.130 10 0 "[ . 1]" 1
165 1 20 G H1' 1 21 U H6 4.000 . 5.000 3.821 3.508 4.459 . 0 0 "[ . 1]" 1
166 1 21 U H4' 1 22 A H8 1.700 . 2.700 1.569 1.504 1.603 0.096 2 0 "[ . 1]" 1
167 1 21 U H5' 1 22 A H8 2.300 . 3.300 3.432 3.348 3.544 0.244 1 0 "[ . 1]" 1
168 1 21 U H5'' 1 22 A H8 2.300 . 3.300 3.659 3.594 3.760 0.460 4 0 "[ . 1]" 1
169 1 22 A H8 1 22 A HO2' 3.000 . 4.000 5.525 5.477 5.572 1.572 10 10 [********-+] 1
170 1 22 A H3' 1 22 A H8 2.000 . 3.000 2.910 2.833 3.010 0.010 2 0 "[ . 1]" 1
171 1 22 A H3' 1 22 A H5'' 2.300 . 3.300 3.029 3.000 3.057 . 0 0 "[ . 1]" 1
172 1 22 A H4' 1 22 A H5' 1.700 . 2.700 2.461 2.454 2.471 . 0 0 "[ . 1]" 1
173 1 22 A H4' 1 22 A H5'' 1.700 . 2.700 2.382 2.372 2.392 . 0 0 "[ . 1]" 1
174 1 20 G H4' 1 22 A H2 4.000 . 5.000 5.336 5.193 5.474 0.474 4 0 "[ . 1]" 1
175 1 22 A H2 1 23 U H1' 4.000 . 5.000 3.891 3.760 4.154 . 0 0 "[ . 1]" 1
176 1 22 A H8 1 23 U H6 4.000 . 5.000 4.716 4.635 4.837 . 0 0 "[ . 1]" 1
177 1 22 A H2' 1 23 U H6 1.700 . 2.700 1.599 1.554 1.633 . 0 0 "[ . 1]" 1
178 1 22 A H3' 1 23 U H6 2.300 . 3.300 3.286 3.225 3.345 0.045 9 0 "[ . 1]" 1
179 1 23 U H6 1 23 U HO2' 3.000 . 4.000 4.998 4.810 5.251 1.251 9 10 [****-***+*] 1
180 1 23 U H3' 1 23 U H6 2.000 . 3.000 2.871 2.842 2.896 . 0 0 "[ . 1]" 1
181 1 23 U H3' 1 23 U H5'' 2.300 . 3.300 3.040 3.032 3.045 . 0 0 "[ . 1]" 1
182 1 23 U H4' 1 23 U H5' 1.700 . 2.700 2.475 2.472 2.479 . 0 0 "[ . 1]" 1
183 1 23 U H4' 1 23 U H5'' 1.700 . 2.700 2.378 2.373 2.382 . 0 0 "[ . 1]" 1
184 1 23 U H6 1 24 G H8 4.000 . 5.000 4.664 4.624 4.729 . 0 0 "[ . 1]" 1
185 1 23 U HO2' 1 24 G H8 1.700 . 2.700 4.126 3.475 4.465 1.765 5 10 [****+***-*] 1
186 1 23 U H3' 1 24 G H8 2.300 . 3.300 3.174 3.143 3.205 . 0 0 "[ . 1]" 1
187 1 24 G H8 1 24 G HO2' 3.000 . 4.000 5.356 5.036 5.671 1.671 4 10 [-**+******] 1
188 1 24 G H3' 1 24 G H8 2.000 . 3.000 3.053 3.033 3.079 0.079 2 0 "[ . 1]" 1
189 1 24 G H3' 1 24 G H5'' 2.300 . 3.300 3.054 3.038 3.065 . 0 0 "[ . 1]" 1
190 1 24 G H4' 1 24 G H5' 1.700 . 2.700 2.484 2.479 2.493 . 0 0 "[ . 1]" 1
191 1 24 G H4' 1 24 G H5'' 1.700 . 2.700 2.363 2.356 2.369 . 0 0 "[ . 1]" 1
192 1 24 G H8 1 25 G H8 4.000 . 5.000 4.819 4.772 4.839 . 0 0 "[ . 1]" 1
193 1 24 G HO2' 1 25 G H8 1.700 . 2.700 3.853 3.331 4.505 1.805 6 10 [*-***+****] 1
194 1 24 G H3' 1 25 G H8 2.300 . 3.300 3.203 3.158 3.237 . 0 0 "[ . 1]" 1
195 1 25 G H8 1 25 G HO2' 3.000 . 4.000 5.332 5.056 5.615 1.615 9 10 [-*******+*] 1
196 1 25 G H3' 1 25 G H8 2.000 . 3.000 3.055 3.032 3.078 0.078 4 0 "[ . 1]" 1
197 1 25 G H3' 1 25 G H5'' 2.300 . 3.300 3.056 3.050 3.063 . 0 0 "[ . 1]" 1
198 1 25 G H4' 1 25 G H5' 1.700 . 2.700 2.486 2.482 2.493 . 0 0 "[ . 1]" 1
199 1 25 G H4' 1 25 G H5'' 1.700 . 2.700 2.359 2.354 2.365 . 0 0 "[ . 1]" 1
200 1 25 G H8 1 26 G H8 4.000 . 5.000 4.815 4.752 4.870 . 0 0 "[ . 1]" 1
201 1 25 G HO2' 1 26 G H8 1.700 . 2.700 3.896 3.367 4.326 1.626 1 10 [+*******-*] 1
202 1 25 G H3' 1 26 G H8 2.300 . 3.300 3.090 3.060 3.125 . 0 0 "[ . 1]" 1
203 1 26 G H8 1 26 G HO2' 3.000 . 4.000 5.205 5.030 5.708 1.708 6 10 [*****+*-**] 1
204 1 26 G H3' 1 26 G H8 2.000 . 3.000 3.057 3.016 3.080 0.080 3 0 "[ . 1]" 1
205 1 26 G H3' 1 26 G H5'' 2.300 . 3.300 3.023 3.008 3.036 . 0 0 "[ . 1]" 1
206 1 26 G H4' 1 26 G H5' 1.700 . 2.700 2.469 2.464 2.475 . 0 0 "[ . 1]" 1
207 1 26 G H4' 1 26 G H5'' 1.700 . 2.700 2.377 2.373 2.384 . 0 0 "[ . 1]" 1
208 1 26 G H8 1 27 A H8 4.000 . 5.000 4.982 4.820 5.108 0.108 10 0 "[ . 1]" 1
209 1 26 G HO2' 1 27 A H8 1.700 . 2.700 4.158 3.171 4.558 1.858 10 9 "[**-** ***+]" 1
210 1 26 G H3' 1 27 A H8 2.300 . 3.300 3.134 3.002 3.275 . 0 0 "[ . 1]" 1
211 1 27 A H8 1 27 A HO2' 3.000 . 4.000 5.402 5.002 5.734 1.734 3 10 [**+***-***] 1
212 1 27 A H3' 1 27 A H8 2.000 . 3.000 3.238 3.180 3.309 0.309 9 0 "[ . 1]" 1
213 1 27 A H3' 1 27 A H5'' 2.300 . 3.300 2.850 2.805 2.919 . 0 0 "[ . 1]" 1
214 1 27 A H4' 1 27 A H5' 1.700 . 2.700 2.398 2.377 2.418 . 0 0 "[ . 1]" 1
215 1 27 A H4' 1 27 A H5'' 1.700 . 2.700 2.462 2.438 2.480 . 0 0 "[ . 1]" 1
216 1 27 A H2 1 28 U H1' 4.000 . 5.000 2.549 2.219 2.868 . 0 0 "[ . 1]" 1
217 1 14 C H1' 1 27 A H2 4.000 . 5.000 2.758 2.652 2.850 . 0 0 "[ . 1]" 1
218 1 27 A H8 1 28 U H6 4.000 . 5.000 4.660 4.513 4.835 . 0 0 "[ . 1]" 1
219 1 27 A H8 1 28 U H5 4.000 . 5.000 3.656 3.410 3.832 . 0 0 "[ . 1]" 1
220 1 27 A HO2' 1 28 U H6 1.700 . 2.700 4.289 3.844 4.742 2.042 7 10 [*****-+***] 1
221 1 27 A H3' 1 28 U H6 2.300 . 3.300 2.781 2.674 2.849 . 0 0 "[ . 1]" 1
222 1 28 U H6 1 28 U HO2' 3.000 . 4.000 4.986 4.791 5.504 1.504 8 10 [*******+*-] 1
223 1 28 U H3' 1 28 U H6 2.000 . 3.000 2.918 2.865 2.957 . 0 0 "[ . 1]" 1
224 1 28 U H3' 1 28 U H5'' 2.300 . 3.300 3.049 3.034 3.071 . 0 0 "[ . 1]" 1
225 1 28 U H4' 1 28 U H5' 1.700 . 2.700 2.485 2.477 2.495 . 0 0 "[ . 1]" 1
226 1 28 U H4' 1 28 U H5'' 1.700 . 2.700 2.363 2.352 2.376 . 0 0 "[ . 1]" 1
227 1 29 C H6 1 29 C HO2' 3.000 . 4.000 4.961 4.775 5.216 1.216 4 10 [***+****-*] 1
228 1 29 C H3' 1 29 C H6 2.000 . 3.000 2.779 2.692 2.860 . 0 0 "[ . 1]" 1
229 1 29 C H3' 1 29 C H5'' 2.300 . 3.300 3.035 3.010 3.047 . 0 0 "[ . 1]" 1
230 1 29 C H4' 1 29 C H5' 1.700 . 2.700 2.486 2.480 2.493 . 0 0 "[ . 1]" 1
231 1 29 C H4' 1 29 C H5'' 1.700 . 2.700 2.351 2.341 2.363 . 0 0 "[ . 1]" 1
232 1 29 C H6 1 30 U H5 4.000 . 5.000 3.609 3.532 3.723 . 0 0 "[ . 1]" 1
233 1 29 C H6 1 30 U H6 4.000 . 5.000 4.336 4.280 4.370 . 0 0 "[ . 1]" 1
234 1 29 C HO2' 1 30 U H6 1.700 . 2.700 4.268 3.713 4.606 1.906 2 10 [*+**-*****] 1
235 1 29 C H3' 1 30 U H6 2.300 . 3.300 2.820 2.725 2.924 . 0 0 "[ . 1]" 1
236 1 30 U H6 1 30 U HO2' 3.000 . 4.000 5.085 4.776 5.444 1.444 7 10 [******+**-] 1
237 1 30 U H3' 1 30 U H6 2.000 . 3.000 2.827 2.771 2.961 . 0 0 "[ . 1]" 1
238 1 30 U H3' 1 30 U H5'' 2.300 . 3.300 3.038 3.015 3.046 . 0 0 "[ . 1]" 1
239 1 30 U H4' 1 30 U H5' 1.700 . 2.700 2.486 2.482 2.490 . 0 0 "[ . 1]" 1
240 1 30 U H4' 1 30 U H5'' 1.700 . 2.700 2.365 2.359 2.374 . 0 0 "[ . 1]" 1
241 1 30 U H6 1 31 G H8 4.000 . 6.000 5.112 4.974 5.206 . 0 0 "[ . 1]" 1
242 1 30 U HO2' 1 31 G H8 1.700 . 3.700 3.532 2.757 4.116 0.416 3 0 "[ . 1]" 1
243 1 30 U H3' 1 31 G H8 2.300 . 4.300 3.316 3.258 3.347 . 0 0 "[ . 1]" 1
244 1 31 G H8 1 31 G HO2' 3.000 . 4.000 5.352 5.020 5.585 1.585 5 10 [**-*+*****] 1
245 1 31 G H3' 1 31 G H8 2.000 . 3.000 2.921 2.875 2.959 . 0 0 "[ . 1]" 1
246 1 31 G H3' 1 31 G H5'' 2.300 . 3.300 3.035 3.017 3.054 . 0 0 "[ . 1]" 1
247 1 31 G H4' 1 31 G H5' 1.700 . 2.700 2.482 2.478 2.488 . 0 0 "[ . 1]" 1
248 1 31 G H4' 1 31 G H5'' 1.700 . 2.700 2.361 2.357 2.365 . 0 0 "[ . 1]" 1
249 1 31 G H8 1 32 A H8 4.000 . 6.000 4.725 4.657 4.790 . 0 0 "[ . 1]" 1
250 1 31 G HO2' 1 32 A H8 1.700 . 3.700 4.216 3.749 4.763 1.063 3 4 "[ + .*- *]" 1
251 1 31 G H3' 1 32 A H8 2.300 . 4.300 3.197 3.103 3.323 . 0 0 "[ . 1]" 1
252 1 32 A H8 1 32 A HO2' 3.000 . 4.000 5.248 5.067 5.646 1.646 1 10 [+-********] 1
253 1 32 A H3' 1 32 A H8 2.000 . 3.000 2.977 2.930 3.059 0.059 2 0 "[ . 1]" 1
254 1 32 A H3' 1 32 A H5'' 2.300 . 3.300 3.052 3.041 3.068 . 0 0 "[ . 1]" 1
255 1 32 A H4' 1 32 A H5' 1.700 . 2.700 2.484 2.475 2.489 . 0 0 "[ . 1]" 1
256 1 32 A H4' 1 32 A H5'' 1.700 . 2.700 2.364 2.358 2.370 . 0 0 "[ . 1]" 1
257 1 32 A H2 1 33 U H1' 5.000 3.000 7.000 3.695 3.313 3.879 . 0 0 "[ . 1]" 1
258 1 32 A H8 1 33 U H6 4.000 . 6.000 4.758 4.672 4.871 . 0 0 "[ . 1]" 1
259 1 32 A HO2' 1 33 U H6 1.700 . 3.700 4.018 3.189 4.370 0.670 3 4 "[ *+ * - 1]" 1
260 1 32 A H3' 1 33 U H6 2.300 . 4.300 3.113 3.074 3.195 . 0 0 "[ . 1]" 1
261 1 33 U H6 1 33 U HO2' 3.000 . 4.000 4.966 4.843 5.186 1.186 2 10 [*+****-***] 1
262 1 33 U H3' 1 33 U H6 2.000 . 3.000 2.809 2.781 2.834 . 0 0 "[ . 1]" 1
263 1 33 U H3' 1 33 U H5'' 2.300 . 3.300 3.024 3.015 3.039 . 0 0 "[ . 1]" 1
264 1 33 U H4' 1 33 U H5' 1.700 . 2.700 2.465 2.460 2.476 . 0 0 "[ . 1]" 1
265 1 33 U H4' 1 33 U H5'' 1.700 . 2.700 2.387 2.370 2.394 . 0 0 "[ . 1]" 1
266 1 33 U H6 1 34 C H5 4.000 . 5.000 3.917 3.828 4.045 . 0 0 "[ . 1]" 1
267 1 33 U H6 1 34 C H6 4.000 . 5.000 4.708 4.637 4.773 . 0 0 "[ . 1]" 1
268 1 33 U HO2' 1 34 C H6 1.700 . 2.700 4.113 3.674 4.393 1.693 7 10 [*-****+***] 1
269 1 33 U H3' 1 34 C H6 2.300 . 3.300 3.232 3.200 3.274 . 0 0 "[ . 1]" 1
270 1 34 C H6 1 34 C HO2' 3.000 . 4.000 4.960 4.823 5.181 1.181 4 10 [-**+******] 1
271 1 34 C H3' 1 34 C H6 2.000 . 3.000 2.828 2.806 2.856 . 0 0 "[ . 1]" 1
272 1 34 C H3' 1 34 C H5'' 2.300 . 3.300 3.047 3.034 3.055 . 0 0 "[ . 1]" 1
273 1 34 C H4' 1 34 C H5' 1.700 . 2.700 2.479 2.474 2.485 . 0 0 "[ . 1]" 1
274 1 34 C H4' 1 34 C H5'' 1.700 . 2.700 2.370 2.363 2.377 . 0 0 "[ . 1]" 1
275 1 34 C H6 1 35 U H5 4.000 . 5.000 3.852 3.749 3.928 . 0 0 "[ . 1]" 1
276 1 34 C H6 1 35 U H6 4.000 . 5.000 4.735 4.670 4.841 . 0 0 "[ . 1]" 1
277 1 34 C HO2' 1 35 U H6 1.700 . 2.700 4.125 3.636 4.374 1.674 6 10 [***-*+****] 1
278 1 34 C H3' 1 35 U H6 2.300 . 3.300 3.198 3.165 3.236 . 0 0 "[ . 1]" 1
279 1 35 U H6 1 35 U HO2' 3.000 . 4.000 4.950 4.825 5.388 1.388 9 10 [**-*****+*] 1
280 1 35 U H3' 1 35 U H6 2.000 . 3.000 2.876 2.820 2.920 . 0 0 "[ . 1]" 1
281 1 35 U H3' 1 35 U H5'' 2.300 . 3.300 3.052 3.042 3.060 . 0 0 "[ . 1]" 1
282 1 35 U H4' 1 35 U H5' 1.700 . 2.700 2.483 2.473 2.487 . 0 0 "[ . 1]" 1
283 1 35 U H4' 1 35 U H5'' 1.700 . 2.700 2.365 2.359 2.374 . 0 0 "[ . 1]" 1
284 1 35 U H6 1 36 G H8 4.000 . 5.000 4.652 4.609 4.675 . 0 0 "[ . 1]" 1
285 1 35 U HO2' 1 36 G H8 1.700 . 2.700 4.328 3.513 4.619 1.919 4 10 [***+****-*] 1
286 1 35 U H3' 1 36 G H8 2.300 . 3.300 3.152 3.110 3.211 . 0 0 "[ . 1]" 1
287 1 36 G H8 1 36 G HO2' 3.000 . 4.000 5.095 5.048 5.335 1.335 2 10 [*+****-***] 1
288 1 36 G H3' 1 36 G H8 2.000 . 3.000 3.062 3.043 3.106 0.106 2 0 "[ . 1]" 1
289 1 36 G H3' 1 36 G H5'' 2.300 . 3.300 3.044 3.038 3.053 . 0 0 "[ . 1]" 1
290 1 36 G H4' 1 36 G H5' 1.700 . 2.700 2.478 2.476 2.481 . 0 0 "[ . 1]" 1
291 1 36 G H4' 1 36 G H5'' 1.700 . 2.700 2.371 2.369 2.373 . 0 0 "[ . 1]" 1
292 1 36 G H8 1 37 C H6 4.000 . 5.000 4.969 4.922 5.022 0.022 8 0 "[ . 1]" 1
293 1 36 G H8 1 37 C H5 4.000 . 5.000 4.117 4.056 4.173 . 0 0 "[ . 1]" 1
294 1 36 G HO2' 1 37 C H6 1.700 . 2.700 4.420 4.178 4.512 1.812 7 10 [*-****+***] 1
295 1 36 G H3' 1 37 C H6 2.300 . 3.300 3.207 3.154 3.233 . 0 0 "[ . 1]" 1
296 1 37 C H6 1 37 C HO2' 3.000 . 4.000 4.879 4.783 5.203 1.203 8 10 [*******+-*] 1
297 1 37 C H3' 1 37 C H6 2.000 . 3.000 2.800 2.747 2.826 . 0 0 "[ . 1]" 1
298 1 37 C H3' 1 37 C H5'' 2.300 . 3.300 3.027 3.014 3.034 . 0 0 "[ . 1]" 1
299 1 37 C H4' 1 37 C H5' 1.700 . 2.700 2.470 2.466 2.473 . 0 0 "[ . 1]" 1
300 1 37 C H4' 1 37 C H5'' 1.700 . 2.700 2.375 2.369 2.380 . 0 0 "[ . 1]" 1
301 1 37 C H6 1 38 C H5 4.000 . 5.000 4.235 4.180 4.273 . 0 0 "[ . 1]" 1
302 1 37 C H6 1 38 C H6 4.000 . 5.000 4.892 4.842 4.943 . 0 0 "[ . 1]" 1
303 1 37 C HO2' 1 38 C H6 1.700 . 2.700 4.399 3.718 4.570 1.870 7 10 [******+-**] 1
304 1 37 C H3' 1 38 C H6 2.300 . 3.300 3.249 3.188 3.275 . 0 0 "[ . 1]" 1
305 1 38 C H6 1 38 C HO2' 3.000 . 4.000 4.883 4.808 4.965 0.965 5 10 [-***+*****] 1
306 1 38 C H3' 1 38 C H6 2.000 . 3.000 2.822 2.798 2.866 . 0 0 "[ . 1]" 1
307 1 38 C H3' 1 38 C H5'' 2.300 . 3.300 3.028 3.019 3.043 . 0 0 "[ . 1]" 1
308 1 38 C H4' 1 38 C H5' 1.700 . 2.700 2.471 2.469 2.474 . 0 0 "[ . 1]" 1
309 1 38 C H4' 1 38 C H5'' 1.700 . 2.700 2.377 2.372 2.382 . 0 0 "[ . 1]" 1
310 1 38 C H6 1 39 C H5 4.000 . 5.000 4.130 4.079 4.232 . 0 0 "[ . 1]" 1
311 1 38 C H6 1 39 C H6 4.000 . 5.000 4.854 4.819 4.939 . 0 0 "[ . 1]" 1
312 1 38 C HO2' 1 39 C H6 1.700 . 2.700 4.508 4.238 4.675 1.975 1 10 [+***-*****] 1
313 1 38 C H3' 1 39 C H6 2.300 . 3.300 3.312 3.292 3.331 0.031 4 0 "[ . 1]" 1
314 1 39 C H6 1 39 C HO2' 3.000 . 4.000 5.050 4.855 5.400 1.400 10 10 [****-****+] 1
315 1 39 C H3' 1 39 C H6 2.000 . 3.000 2.894 2.859 2.951 . 0 0 "[ . 1]" 1
316 1 39 C H3' 1 39 C H5'' 2.300 . 3.300 3.022 3.001 3.031 . 0 0 "[ . 1]" 1
317 1 39 C H4' 1 39 C H5' 1.700 . 2.700 2.483 2.479 2.484 . 0 0 "[ . 1]" 1
318 1 39 C H4' 1 39 C H5'' 1.700 . 2.700 2.369 2.366 2.373 . 0 0 "[ . 1]" 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 105
_Distance_constraint_stats_list.Viol_count 17
_Distance_constraint_stats_list.Viol_total 0.169
_Distance_constraint_stats_list.Viol_max 0.004
_Distance_constraint_stats_list.Viol_rms 0.0002
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0010
_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 0.000 0.000 . 0 "[ . 1]"
1 2 G 0.000 0.000 . 0 "[ . 1]"
1 3 G 0.000 0.000 . 0 "[ . 1]"
1 4 C 0.000 0.000 8 0 "[ . 1]"
1 5 A 0.000 0.000 5 0 "[ . 1]"
1 6 G 0.000 0.000 . 0 "[ . 1]"
1 7 A 0.001 0.001 1 0 "[ . 1]"
1 9 G 0.010 0.004 6 0 "[ . 1]"
1 10 G 0.000 0.000 . 0 "[ . 1]"
1 12 A 0.001 0.001 7 0 "[ . 1]"
1 13 C 0.001 0.001 3 0 "[ . 1]"
1 14 C 0.001 0.001 2 0 "[ . 1]"
1 15 C 0.000 0.000 . 0 "[ . 1]"
1 16 C 0.000 0.000 . 0 "[ . 1]"
1 17 A 0.000 0.000 . 0 "[ . 1]"
1 18 U 0.003 0.003 6 0 "[ . 1]"
1 22 A 0.003 0.003 6 0 "[ . 1]"
1 23 U 0.000 0.000 . 0 "[ . 1]"
1 24 G 0.000 0.000 . 0 "[ . 1]"
1 25 G 0.000 0.000 . 0 "[ . 1]"
1 26 G 0.001 0.001 2 0 "[ . 1]"
1 27 A 0.001 0.001 3 0 "[ . 1]"
1 28 U 0.001 0.001 7 0 "[ . 1]"
1 29 C 0.000 0.000 . 0 "[ . 1]"
1 30 U 0.010 0.004 6 0 "[ . 1]"
1 33 U 0.001 0.001 1 0 "[ . 1]"
1 34 C 0.000 0.000 . 0 "[ . 1]"
1 35 U 0.000 0.000 5 0 "[ . 1]"
1 36 G 0.000 0.000 8 0 "[ . 1]"
1 37 C 0.000 0.000 . 0 "[ . 1]"
1 38 C 0.000 0.000 . 0 "[ . 1]"
1 39 C 0.000 0.000 . 0 "[ . 1]"
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 39 C N3 2.870 2.670 3.070 2.967 2.845 2.994 . 0 0 "[ . 1]" 2
2 1 1 G H1 1 39 C N3 1.860 . 2.060 1.961 1.836 1.988 . 0 0 "[ . 1]" 2
3 1 1 G O6 1 39 C N4 2.810 2.610 3.010 2.892 2.873 2.908 . 0 0 "[ . 1]" 2
4 1 1 G N2 1 39 C O2 2.810 2.610 3.010 2.936 2.680 2.992 . 0 0 "[ . 1]" 2
5 1 1 G N2 1 39 C N3 3.580 3.380 3.780 3.727 3.592 3.774 . 0 0 "[ . 1]" 2
6 1 1 G O6 1 39 C N3 3.630 3.430 3.830 3.637 3.583 3.689 . 0 0 "[ . 1]" 2
7 1 2 G N1 1 38 C N3 2.870 2.670 3.070 2.861 2.814 2.895 . 0 0 "[ . 1]" 2
8 1 2 G H1 1 38 C N3 1.860 . 2.060 1.854 1.805 1.888 . 0 0 "[ . 1]" 2
9 1 2 G O6 1 38 C N4 2.810 2.610 3.010 2.862 2.847 2.889 . 0 0 "[ . 1]" 2
10 1 2 G N2 1 38 C O2 2.810 2.610 3.010 2.781 2.671 2.851 . 0 0 "[ . 1]" 2
11 1 2 G N2 1 38 C N3 3.580 3.380 3.780 3.555 3.480 3.619 . 0 0 "[ . 1]" 2
12 1 2 G O6 1 38 C N3 3.630 3.430 3.830 3.646 3.588 3.671 . 0 0 "[ . 1]" 2
13 1 3 G N1 1 37 C N3 2.870 2.670 3.070 2.765 2.749 2.781 . 0 0 "[ . 1]" 2
14 1 3 G H1 1 37 C N3 1.860 . 2.060 1.757 1.741 1.771 . 0 0 "[ . 1]" 2
15 1 3 G O6 1 37 C N4 2.810 2.610 3.010 2.829 2.804 2.866 . 0 0 "[ . 1]" 2
16 1 3 G N2 1 37 C O2 2.810 2.610 3.010 2.616 2.611 2.628 . 0 0 "[ . 1]" 2
17 1 3 G N2 1 37 C N3 3.580 3.380 3.780 3.518 3.452 3.585 . 0 0 "[ . 1]" 2
18 1 3 G O6 1 37 C N3 3.630 3.430 3.830 3.536 3.466 3.621 . 0 0 "[ . 1]" 2
19 1 4 C N3 1 36 G N1 2.870 2.670 3.070 2.775 2.760 2.786 . 0 0 "[ . 1]" 2
20 1 4 C N3 1 36 G H1 1.860 . 2.060 1.768 1.753 1.780 . 0 0 "[ . 1]" 2
21 1 4 C N4 1 36 G O6 2.810 2.610 3.010 2.844 2.825 2.860 . 0 0 "[ . 1]" 2
22 1 4 C O2 1 36 G N2 2.810 2.610 3.010 2.618 2.610 2.648 . 8 0 "[ . 1]" 2
23 1 4 C N3 1 36 G N2 3.580 3.380 3.780 3.447 3.396 3.510 . 0 0 "[ . 1]" 2
24 1 4 C N3 1 36 G O6 3.630 3.430 3.830 3.620 3.575 3.683 . 0 0 "[ . 1]" 2
25 1 5 A N1 1 35 U H3 1.860 . 2.060 1.799 1.754 1.835 . 0 0 "[ . 1]" 2
26 1 5 A N1 1 35 U N3 2.870 2.670 3.070 2.807 2.762 2.843 . 0 0 "[ . 1]" 2
27 1 5 A H61 1 35 U O4 1.860 . 2.060 1.934 1.860 2.000 . 0 0 "[ . 1]" 2
28 1 5 A N6 1 35 U O4 2.870 2.670 3.070 2.940 2.867 3.007 . 0 0 "[ . 1]" 2
29 1 5 A H2 1 35 U O2 2.870 2.670 3.070 2.695 2.670 2.793 0.000 5 0 "[ . 1]" 2
30 1 5 A N1 1 35 U O4 3.630 3.430 3.830 3.603 3.537 3.644 . 0 0 "[ . 1]" 2
31 1 5 A N1 1 35 U O2 3.630 3.430 3.830 3.534 3.498 3.583 . 0 0 "[ . 1]" 2
32 1 6 G N1 1 34 C N3 2.870 2.670 3.070 2.841 2.826 2.859 . 0 0 "[ . 1]" 2
33 1 6 G H1 1 34 C N3 1.860 . 2.060 1.833 1.820 1.851 . 0 0 "[ . 1]" 2
34 1 6 G O6 1 34 C N4 2.810 2.610 3.010 2.930 2.892 2.969 . 0 0 "[ . 1]" 2
35 1 6 G N2 1 34 C O2 2.810 2.610 3.010 2.640 2.610 2.698 . 0 0 "[ . 1]" 2
36 1 6 G N2 1 34 C N3 3.580 3.380 3.780 3.461 3.409 3.533 . 0 0 "[ . 1]" 2
37 1 6 G O6 1 34 C N3 3.630 3.430 3.830 3.706 3.647 3.731 . 0 0 "[ . 1]" 2
38 1 7 A N1 1 33 U H3 1.860 . 2.060 1.715 1.675 1.779 . 0 0 "[ . 1]" 2
39 1 7 A N1 1 33 U N3 2.870 2.670 3.070 2.723 2.684 2.788 . 0 0 "[ . 1]" 2
40 1 7 A H61 1 33 U O4 1.860 . 2.060 1.775 1.698 1.904 . 0 0 "[ . 1]" 2
41 1 7 A N6 1 33 U O4 2.870 2.670 3.070 2.781 2.700 2.906 . 0 0 "[ . 1]" 2
42 1 7 A H2 1 33 U O2 2.870 2.670 3.070 2.675 2.669 2.681 0.001 1 0 "[ . 1]" 2
43 1 7 A N1 1 33 U O4 3.630 3.430 3.830 3.522 3.444 3.601 . 0 0 "[ . 1]" 2
44 1 7 A N1 1 33 U O2 3.630 3.430 3.830 3.486 3.433 3.560 . 0 0 "[ . 1]" 2
45 1 9 G O6 1 30 U H3 2.110 . 2.310 2.095 2.080 2.103 . 0 0 "[ . 1]" 2
46 1 9 G O6 1 30 U N3 3.120 2.920 3.320 3.089 3.077 3.099 . 0 0 "[ . 1]" 2
47 1 9 G H1 1 30 U O2 1.900 . 2.100 2.090 2.053 2.104 0.004 6 0 "[ . 1]" 2
48 1 9 G N1 1 30 U O2 2.910 2.710 3.110 3.095 3.059 3.111 0.001 6 0 "[ . 1]" 2
49 1 9 G O6 1 30 U O4 3.820 3.620 4.020 3.628 3.618 3.641 0.002 8 0 "[ . 1]" 2
50 1 9 G O6 1 30 U O2 3.790 3.590 3.990 3.950 3.919 3.968 . 0 0 "[ . 1]" 2
51 1 9 G N1 1 30 U N3 3.750 3.550 3.950 3.667 3.656 3.676 . 0 0 "[ . 1]" 2
52 1 9 G N2 1 30 U O2 3.460 3.260 3.660 3.611 3.580 3.634 . 0 0 "[ . 1]" 2
53 1 9 G N2 1 30 U O4 7.300 7.100 7.500 7.102 7.099 7.109 0.001 9 0 "[ . 1]" 2
54 1 10 G N1 1 29 C N3 2.870 2.670 3.070 2.858 2.806 2.920 . 0 0 "[ . 1]" 2
55 1 10 G H1 1 29 C N3 1.860 . 2.060 1.862 1.815 1.914 . 0 0 "[ . 1]" 2
56 1 10 G O6 1 29 C N4 2.810 2.610 3.010 2.747 2.677 2.962 . 0 0 "[ . 1]" 2
57 1 10 G N2 1 29 C O2 2.810 2.610 3.010 3.001 2.994 3.009 . 0 0 "[ . 1]" 2
58 1 10 G N2 1 29 C N3 3.580 3.380 3.780 3.481 3.391 3.641 . 0 0 "[ . 1]" 2
59 1 10 G O6 1 29 C N3 3.630 3.430 3.830 3.708 3.584 3.804 . 0 0 "[ . 1]" 2
60 1 12 A N1 1 28 U H3 1.860 . 2.060 1.698 1.665 1.744 . 0 0 "[ . 1]" 2
61 1 12 A N1 1 28 U N3 2.870 2.670 3.070 2.704 2.669 2.748 0.001 7 0 "[ . 1]" 2
62 1 12 A H61 1 28 U O4 1.860 . 2.060 1.834 1.675 2.059 . 0 0 "[ . 1]" 2
63 1 12 A N6 1 28 U O4 2.870 2.670 3.070 2.819 2.670 3.019 . 0 0 "[ . 1]" 2
64 1 12 A H2 1 28 U O2 2.870 2.670 3.070 2.687 2.670 2.749 . 2 0 "[ . 1]" 2
65 1 12 A N1 1 28 U O4 3.630 3.430 3.830 3.453 3.438 3.469 . 0 0 "[ . 1]" 2
66 1 12 A N1 1 28 U O2 3.630 3.430 3.830 3.527 3.470 3.609 . 0 0 "[ . 1]" 2
67 1 13 C O2 1 27 A N1 2.620 2.420 2.820 2.768 2.739 2.793 . 0 0 "[ . 1]" 2
68 1 13 C O2 1 27 A H1 1.610 . 1.810 1.797 1.781 1.806 . 0 0 "[ . 1]" 2
69 1 13 C N3 1 27 A N6 3.020 2.820 3.220 3.025 2.975 3.041 . 0 0 "[ . 1]" 2
70 1 13 C N3 1 27 A H61 2.010 . 2.210 2.048 1.988 2.065 . 0 0 "[ . 1]" 2
71 1 13 C N4 1 27 A N6 3.880 3.680 4.080 3.685 3.680 3.696 . 0 0 "[ . 1]" 2
72 1 13 C O2 1 27 A N6 3.740 3.540 3.940 3.920 3.848 3.941 0.001 3 0 "[ . 1]" 2
73 1 13 C N3 1 27 A N1 3.500 3.300 3.700 3.393 3.354 3.459 . 0 0 "[ . 1]" 2
74 1 14 C N3 1 26 G N1 2.870 2.670 3.070 2.779 2.764 2.794 . 0 0 "[ . 1]" 2
75 1 14 C N3 1 26 G H1 1.860 . 2.060 1.803 1.781 1.824 . 0 0 "[ . 1]" 2
76 1 14 C N4 1 26 G O6 2.810 2.610 3.010 2.869 2.841 2.901 . 0 0 "[ . 1]" 2
77 1 14 C O2 1 26 G N2 2.810 2.610 3.010 2.612 2.609 2.619 0.001 2 0 "[ . 1]" 2
78 1 14 C N3 1 26 G N2 3.580 3.380 3.780 3.613 3.509 3.641 . 0 0 "[ . 1]" 2
79 1 14 C N3 1 26 G O6 3.630 3.430 3.830 3.463 3.440 3.544 . 0 0 "[ . 1]" 2
80 1 15 C N3 1 25 G N1 2.870 2.670 3.070 2.807 2.791 2.832 . 0 0 "[ . 1]" 2
81 1 15 C N3 1 25 G H1 1.860 . 2.060 1.809 1.793 1.833 . 0 0 "[ . 1]" 2
82 1 15 C N4 1 25 G O6 2.810 2.610 3.010 2.882 2.844 2.939 . 0 0 "[ . 1]" 2
83 1 15 C O2 1 25 G N2 2.810 2.610 3.010 2.621 2.610 2.641 . 0 0 "[ . 1]" 2
84 1 15 C N3 1 25 G N2 3.580 3.380 3.780 3.535 3.453 3.600 . 0 0 "[ . 1]" 2
85 1 15 C N3 1 25 G O6 3.630 3.430 3.830 3.584 3.496 3.649 . 0 0 "[ . 1]" 2
86 1 16 C N3 1 24 G N1 2.870 2.670 3.070 2.882 2.819 2.963 . 0 0 "[ . 1]" 2
87 1 16 C N3 1 24 G H1 1.860 . 2.060 1.877 1.817 1.956 . 0 0 "[ . 1]" 2
88 1 16 C N4 1 24 G O6 2.810 2.610 3.010 2.917 2.859 2.978 . 0 0 "[ . 1]" 2
89 1 16 C O2 1 24 G N2 2.810 2.610 3.010 2.734 2.621 2.891 . 0 0 "[ . 1]" 2
90 1 16 C N3 1 24 G N2 3.580 3.380 3.780 3.501 3.432 3.626 . 0 0 "[ . 1]" 2
91 1 16 C N3 1 24 G O6 3.630 3.430 3.830 3.729 3.678 3.778 . 0 0 "[ . 1]" 2
92 1 17 A N1 1 23 U H3 1.860 . 2.060 1.967 1.923 2.012 . 0 0 "[ . 1]" 2
93 1 17 A N1 1 23 U N3 2.870 2.670 3.070 2.975 2.931 3.021 . 0 0 "[ . 1]" 2
94 1 17 A H61 1 23 U O4 1.860 . 2.060 2.024 1.981 2.058 . 0 0 "[ . 1]" 2
95 1 17 A N6 1 23 U O4 2.870 2.670 3.070 3.008 2.951 3.049 . 0 0 "[ . 1]" 2
96 1 17 A H2 1 23 U O2 2.870 2.670 3.070 2.950 2.853 3.065 . 0 0 "[ . 1]" 2
97 1 17 A N1 1 23 U O4 3.630 3.430 3.830 3.706 3.624 3.740 . 0 0 "[ . 1]" 2
98 1 17 A N1 1 23 U O2 3.630 3.430 3.830 3.695 3.651 3.735 . 0 0 "[ . 1]" 2
99 1 18 U H3 1 22 A N1 1.860 . 2.060 1.880 1.780 1.931 . 0 0 "[ . 1]" 2
100 1 18 U N3 1 22 A N1 2.870 2.670 3.070 2.820 2.707 2.893 . 0 0 "[ . 1]" 2
101 1 18 U O4 1 22 A H61 1.860 . 2.060 1.955 1.744 2.059 . 0 0 "[ . 1]" 2
102 1 18 U O4 1 22 A N6 2.870 2.670 3.070 2.952 2.730 3.063 . 0 0 "[ . 1]" 2
103 1 18 U O2 1 22 A H2 2.870 2.670 3.070 2.691 2.677 2.727 . 0 0 "[ . 1]" 2
104 1 18 U O4 1 22 A N1 3.630 3.430 3.830 3.721 3.557 3.828 . 0 0 "[ . 1]" 2
105 1 18 U O2 1 22 A N1 3.630 3.430 3.830 3.433 3.427 3.437 0.003 6 0 "[ . 1]" 2
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