NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451800 |
2rpt   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rpt
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 248
_Distance_constraint_stats_list.Viol_count 180
_Distance_constraint_stats_list.Viol_total 267.027
_Distance_constraint_stats_list.Viol_max 0.756
_Distance_constraint_stats_list.Viol_rms 0.0526
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0108
_Distance_constraint_stats_list.Viol_average_violations_only 0.1483
_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 0.547 0.189 5 0 "[ . 1]"
1 2 G 0.213 0.107 7 0 "[ . 1]"
1 3 C 2.552 0.336 8 0 "[ . 1]"
1 4 C 1.589 0.464 10 0 "[ . 1]"
1 5 C 6.394 0.756 1 3 "[+ . * -1]"
1 6 G 8.874 0.756 1 3 "[+ . * -1]"
1 7 C 2.780 0.482 5 0 "[ . 1]"
1 8 C 2.674 0.353 9 0 "[ . 1]"
1 9 G 1.787 0.221 10 0 "[ . 1]"
1 10 A 1.771 0.370 10 0 "[ . 1]"
1 11 A 3.790 0.370 10 0 "[ . 1]"
1 12 A 1.844 0.377 9 0 "[ . 1]"
1 13 G 2.598 0.377 9 0 "[ . 1]"
1 14 G 3.415 0.457 9 0 "[ . 1]"
1 15 C 1.741 0.345 1 0 "[ . 1]"
1 16 C 0.768 0.345 1 0 "[ . 1]"
1 17 G 1.416 0.464 10 0 "[ . 1]"
1 18 G 0.551 0.183 5 0 "[ . 1]"
1 19 C 0.000 0.000 . 0 "[ . 1]"
1 20 C 0.649 0.189 5 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 H1' 1 1 G H8 2.900 . 4.000 3.780 3.747 3.809 . 0 0 "[ . 1]" 1
2 1 1 G H2' 1 1 G H8 3.400 . 5.000 3.969 3.899 4.084 . 0 0 "[ . 1]" 1
3 1 1 G H3' 1 1 G H8 2.900 . 4.000 2.948 2.668 3.152 . 0 0 "[ . 1]" 1
4 1 1 G H4' 1 1 G H8 3.400 . 5.000 4.358 4.202 4.480 . 0 0 "[ . 1]" 1
5 1 1 G H5'' 1 1 G H8 3.400 . 5.000 4.411 4.101 4.667 . 0 0 "[ . 1]" 1
6 1 1 G H5' 1 1 G H8 2.900 . 4.000 3.811 3.615 4.043 0.043 5 0 "[ . 1]" 1
7 1 1 G H3' 1 1 G H5'' 2.900 . 4.000 3.082 3.033 3.131 . 0 0 "[ . 1]" 1
8 1 1 G H8 1 2 G H8 3.400 . 5.000 4.650 4.534 4.799 . 0 0 "[ . 1]" 1
9 1 1 G H1' 1 2 G H1' 4.150 . 6.500 5.693 5.546 5.803 . 0 0 "[ . 1]" 1
10 1 1 G H1' 1 1 G H5'' 4.150 . 6.500 5.193 5.140 5.239 . 0 0 "[ . 1]" 1
11 1 1 G H1' 1 1 G H5' 3.400 . 5.000 4.670 4.617 4.713 . 0 0 "[ . 1]" 1
12 1 1 G H2' 1 1 G H5'' 3.400 . 5.000 4.996 4.973 5.024 0.024 7 0 "[ . 1]" 1
13 1 1 G H2' 1 1 G H5' 4.150 . 6.500 5.345 5.314 5.374 . 0 0 "[ . 1]" 1
14 1 1 G H1 1 20 C H41 2.300 . 2.800 2.517 2.310 2.799 . 0 0 "[ . 1]" 1
15 1 1 G H1 1 20 C H42 2.900 . 4.000 3.992 3.850 4.189 0.189 5 0 "[ . 1]" 1
16 1 1 G H1 1 2 G H1 3.400 . 5.000 4.017 3.836 4.276 . 0 0 "[ . 1]" 1
17 1 2 G H1' 1 2 G H8 3.400 . 5.000 3.802 3.787 3.814 . 0 0 "[ . 1]" 1
18 1 1 G H1' 1 2 G H8 3.400 . 5.000 4.731 4.655 4.836 . 0 0 "[ . 1]" 1
19 1 1 G H2' 1 2 G H8 2.300 . 2.800 2.297 2.202 2.611 . 0 0 "[ . 1]" 1
20 1 2 G H3' 1 2 G H8 2.900 . 4.000 2.989 2.880 3.092 . 0 0 "[ . 1]" 1
21 1 2 G H1' 1 3 C H1' 4.150 . 6.500 5.854 5.739 5.933 . 0 0 "[ . 1]" 1
22 1 1 G H2' 1 2 G H1' 3.400 . 5.000 4.235 4.111 4.321 . 0 0 "[ . 1]" 1
23 1 2 G H1' 1 2 G H5'' 4.150 . 6.500 5.177 5.132 5.212 . 0 0 "[ . 1]" 1
24 1 2 G H1' 1 2 G H5' 3.400 . 5.000 4.644 4.609 4.682 . 0 0 "[ . 1]" 1
25 1 2 G H2' 1 3 C H5 3.400 . 5.000 3.648 3.341 3.909 . 0 0 "[ . 1]" 1
26 1 2 G H1 1 18 G H1 2.900 . 4.000 3.557 3.387 3.762 . 0 0 "[ . 1]" 1
27 1 2 G H1 1 20 C H41 2.900 . 4.000 3.838 3.531 4.107 0.107 7 0 "[ . 1]" 1
28 1 2 G H1 1 20 C H42 3.400 . 5.000 4.141 3.853 4.391 . 0 0 "[ . 1]" 1
29 1 2 G H1 1 20 C H1' 4.150 . 6.500 5.115 4.678 5.362 . 0 0 "[ . 1]" 1
30 1 2 G H1 1 20 C H5 3.400 . 5.000 4.333 4.152 4.489 . 0 0 "[ . 1]" 1
31 1 2 G H1 1 3 C H5 4.150 . 6.500 5.317 5.259 5.370 . 0 0 "[ . 1]" 1
32 1 3 C H1' 1 3 C H6 3.400 . 5.000 3.618 3.594 3.639 . 0 0 "[ . 1]" 1
33 1 2 G H1' 1 3 C H6 3.400 . 5.000 4.811 4.760 4.871 . 0 0 "[ . 1]" 1
34 1 3 C H5 1 4 C H5 2.900 . 4.000 3.729 3.270 3.874 . 0 0 "[ . 1]" 1
35 1 3 C H3' 1 3 C H6 2.300 . 2.800 2.585 2.477 2.761 . 0 0 "[ . 1]" 1
36 1 3 C H5'' 1 3 C H6 2.900 . 4.000 4.138 4.000 4.336 0.336 8 0 "[ . 1]" 1
37 1 3 C H2' 1 3 C H5 4.150 . 6.500 4.965 4.730 5.092 . 0 0 "[ . 1]" 1
38 1 3 C H5 1 3 C H5' 4.150 . 6.500 5.883 5.764 6.058 . 0 0 "[ . 1]" 1
39 1 3 C H3' 1 3 C H5 3.400 . 5.000 4.475 4.273 4.690 . 0 0 "[ . 1]" 1
40 1 3 C H1' 1 3 C H5' 3.400 . 5.000 4.607 4.569 4.639 . 0 0 "[ . 1]" 1
41 1 3 C H1' 1 3 C H5'' 4.150 . 6.500 5.152 5.091 5.197 . 0 0 "[ . 1]" 1
42 1 2 G H1 1 3 C H42 3.400 . 5.000 4.845 4.741 4.975 . 0 0 "[ . 1]" 1
43 1 3 C H42 1 17 G H1 4.150 . 6.500 6.131 5.770 6.399 . 0 0 "[ . 1]" 1
44 1 3 C H42 1 18 G H1 3.400 . 5.000 4.016 3.864 4.290 . 0 0 "[ . 1]" 1
45 1 3 C H41 1 18 G H1 2.300 . 2.800 2.550 2.397 2.893 0.093 5 0 "[ . 1]" 1
46 1 3 C H41 1 17 G H1 3.400 . 5.000 4.954 4.690 5.192 0.192 3 0 "[ . 1]" 1
47 1 3 C H42 1 4 C H41 2.900 . 4.000 3.925 3.650 4.211 0.211 9 0 "[ . 1]" 1
48 1 3 C H41 1 4 C H41 2.900 . 4.000 3.135 2.770 3.395 . 0 0 "[ . 1]" 1
49 1 3 C H41 1 4 C H5 3.400 . 5.000 4.137 3.282 4.586 . 0 0 "[ . 1]" 1
50 1 3 C H42 1 4 C H42 2.900 . 4.000 2.850 2.244 3.044 . 0 0 "[ . 1]" 1
51 1 4 C H42 1 17 G H1 2.900 . 4.000 3.943 3.695 4.464 0.464 10 0 "[ . 1]" 1
52 1 4 C H41 1 17 G H1 2.900 . 4.000 2.459 2.192 2.976 . 0 0 "[ . 1]" 1
53 1 5 C H5'' 1 5 C H6 4.150 . 6.500 4.922 4.818 5.120 . 0 0 "[ . 1]" 1
54 1 5 C H1' 1 5 C H5' 3.400 . 5.000 4.414 4.359 4.457 . 0 0 "[ . 1]" 1
55 1 5 C H1' 1 5 C H5'' 3.400 . 5.000 4.887 4.791 4.940 . 0 0 "[ . 1]" 1
56 1 5 C H2' 1 6 G H1' 3.400 . 5.000 4.105 3.912 4.273 . 0 0 "[ . 1]" 1
57 1 5 C H3' 1 5 C H6 2.900 . 4.000 3.337 3.197 3.628 . 0 0 "[ . 1]" 1
58 1 5 C H4' 1 5 C H6 3.400 . 5.000 4.314 4.269 4.371 . 0 0 "[ . 1]" 1
59 1 6 G H1' 1 6 G H8 3.400 . 5.000 3.788 3.768 3.810 . 0 0 "[ . 1]" 1
60 1 6 G H8 1 7 C H6 4.150 . 6.500 5.742 5.447 6.165 . 0 0 "[ . 1]" 1
61 1 6 G H8 1 7 C H5 4.150 . 6.500 5.764 5.118 6.347 . 0 0 "[ . 1]" 1
62 1 6 G H1' 1 7 C H5 4.150 . 6.500 6.664 6.447 6.982 0.482 5 0 "[ . 1]" 1
63 1 6 G H1' 1 6 G H5'' 4.150 . 6.500 5.184 5.151 5.225 . 0 0 "[ . 1]" 1
64 1 6 G H1' 1 6 G H5' 4.150 . 6.500 4.637 4.601 4.679 . 0 0 "[ . 1]" 1
65 1 6 G H5'' 1 6 G H8 3.400 . 5.000 4.475 4.266 4.667 . 0 0 "[ . 1]" 1
66 1 6 G H3' 1 6 G H8 2.900 . 4.000 3.005 2.829 3.194 . 0 0 "[ . 1]" 1
67 1 6 G H4' 1 6 G H8 3.400 . 5.000 4.394 4.274 4.470 . 0 0 "[ . 1]" 1
68 1 5 C H2' 1 6 G H8 2.300 . 2.800 2.260 2.216 2.318 . 0 0 "[ . 1]" 1
69 1 5 C H1' 1 6 G H8 3.400 . 5.000 5.144 5.128 5.172 0.172 2 0 "[ . 1]" 1
70 1 5 C H5 1 6 G H1' 4.150 . 6.650 7.145 6.855 7.406 0.756 1 3 "[+ . * -1]" 1
71 1 6 G H1 1 14 G H1 3.400 . 5.000 4.998 4.812 5.193 0.193 8 0 "[ . 1]" 1
72 1 6 G H1 1 16 C H6 4.150 . 6.500 5.221 4.892 5.751 . 0 0 "[ . 1]" 1
73 1 6 G H1 1 16 C H5 2.900 . 4.000 3.443 3.029 4.170 0.170 1 0 "[ . 1]" 1
74 1 7 C H5 1 8 C H5 4.150 . 5.000 3.632 3.443 3.777 . 0 0 "[ . 1]" 1
75 1 7 C H1' 1 7 C H6 2.900 . 4.000 3.662 3.644 3.674 . 0 0 "[ . 1]" 1
76 1 6 G H1' 1 7 C H6 4.150 . 6.500 5.265 5.052 5.457 . 0 0 "[ . 1]" 1
77 1 7 C H2' 1 7 C H5 3.400 . 5.000 5.045 4.940 5.149 0.149 6 0 "[ . 1]" 1
78 1 7 C H2' 1 7 C H6 2.900 . 4.000 3.650 3.572 3.711 . 0 0 "[ . 1]" 1
79 1 7 C H1' 1 8 C H1' 4.150 . 6.500 6.141 6.019 6.350 . 0 0 "[ . 1]" 1
80 1 7 C H1' 1 7 C H5 4.150 . 6.500 5.419 5.405 5.432 . 0 0 "[ . 1]" 1
81 1 7 C H1' 1 7 C H5'' 4.150 . 6.500 5.206 5.183 5.238 . 0 0 "[ . 1]" 1
82 1 7 C H1' 1 7 C H5' 3.400 . 5.000 4.655 4.626 4.686 . 0 0 "[ . 1]" 1
83 1 7 C H5'' 1 7 C H6 3.400 . 5.000 4.047 3.887 4.171 . 0 0 "[ . 1]" 1
84 1 7 C H5 1 7 C H5'' 4.150 . 6.500 6.284 6.069 6.447 . 0 0 "[ . 1]" 1
85 1 7 C H3' 1 7 C H5 3.400 . 5.000 4.277 4.049 4.406 . 0 0 "[ . 1]" 1
86 1 7 C H42 1 13 G H1 4.150 . 6.500 6.305 6.192 6.619 0.119 9 0 "[ . 1]" 1
87 1 7 C H42 1 14 G H1 3.400 . 5.000 3.966 3.904 4.093 . 0 0 "[ . 1]" 1
88 1 7 C H41 1 13 G H1 3.400 . 5.000 4.943 4.829 5.279 0.279 9 0 "[ . 1]" 1
89 1 7 C H41 1 14 G H1 2.300 . 2.800 2.478 2.403 2.614 . 0 0 "[ . 1]" 1
90 1 7 C H41 1 8 C H42 2.900 . 4.000 2.525 2.292 2.714 . 0 0 "[ . 1]" 1
91 1 7 C H41 1 8 C H6 4.150 . 6.500 5.725 5.469 5.890 . 0 0 "[ . 1]" 1
92 1 7 C H41 1 8 C H5 3.400 . 5.000 3.787 3.475 3.987 . 0 0 "[ . 1]" 1
93 1 7 C H42 1 8 C H5 3.400 . 5.000 3.751 3.478 3.955 . 0 0 "[ . 1]" 1
94 1 8 C H1' 1 8 C H6 2.900 . 4.000 3.612 3.606 3.621 . 0 0 "[ . 1]" 1
95 1 8 C H1' 1 8 C H5 4.150 . 6.500 5.373 5.366 5.380 . 0 0 "[ . 1]" 1
96 1 8 C H2' 1 8 C H5 3.400 . 5.000 4.892 4.725 5.036 0.036 4 0 "[ . 1]" 1
97 1 8 C H2' 1 8 C H6 2.900 . 4.000 3.487 3.361 3.602 . 0 0 "[ . 1]" 1
98 1 8 C H5'' 1 8 C H6 3.400 . 5.000 4.287 4.149 4.425 . 0 0 "[ . 1]" 1
99 1 8 C H1' 1 8 C H5'' 3.400 . 5.000 5.100 5.074 5.139 0.139 2 0 "[ . 1]" 1
100 1 8 C H42 1 9 G H1 3.400 . 5.000 4.213 3.879 4.747 . 0 0 "[ . 1]" 1
101 1 8 C H42 1 13 G H1 2.900 . 4.000 4.144 3.982 4.353 0.353 9 0 "[ . 1]" 1
102 1 8 C H42 1 14 G H1 3.400 . 5.000 3.681 3.573 3.791 . 0 0 "[ . 1]" 1
103 1 7 C H42 1 8 C H42 2.900 . 4.000 2.769 2.626 2.911 . 0 0 "[ . 1]" 1
104 1 8 C H41 1 9 G H1 4.150 . 6.500 4.449 4.126 4.876 . 0 0 "[ . 1]" 1
105 1 8 C H41 1 13 G H1 2.300 . 2.800 2.686 2.547 2.858 0.058 9 0 "[ . 1]" 1
106 1 8 C H41 1 14 G H1 3.400 . 5.000 3.527 3.353 3.603 . 0 0 "[ . 1]" 1
107 1 7 C H41 1 8 C H41 2.900 . 4.000 2.983 2.905 3.063 . 0 0 "[ . 1]" 1
108 1 7 C H42 1 8 C H41 2.900 . 4.000 3.961 3.865 4.079 0.079 7 0 "[ . 1]" 1
109 1 7 C H5 1 8 C H41 4.150 . 6.500 5.695 5.540 5.906 . 0 0 "[ . 1]" 1
110 1 7 C H5 1 8 C H42 3.400 . 5.000 4.158 4.029 4.326 . 0 0 "[ . 1]" 1
111 1 9 G H1' 1 9 G H8 3.400 . 5.000 3.797 3.786 3.810 . 0 0 "[ . 1]" 1
112 1 9 G H3' 1 9 G H8 3.400 . 5.000 2.699 2.588 2.842 . 0 0 "[ . 1]" 1
113 1 9 G H5'' 1 9 G H8 3.400 . 5.000 4.011 3.874 4.237 . 0 0 "[ . 1]" 1
114 1 9 G H1 1 13 G H1 4.150 . 6.500 6.287 6.024 6.496 . 0 0 "[ . 1]" 1
115 1 9 G H1 1 11 A H3' 4.150 . 6.500 5.023 4.650 5.362 . 0 0 "[ . 1]" 1
116 1 10 A H8 1 11 A H8 3.400 . 5.000 4.724 4.362 5.370 0.370 10 0 "[ . 1]" 1
117 1 10 A H1' 1 10 A H8 2.900 . 4.000 3.791 3.766 3.911 . 0 0 "[ . 1]" 1
118 1 10 A H3' 1 10 A H8 2.900 . 4.000 3.151 2.842 4.129 0.129 10 0 "[ . 1]" 1
119 1 9 G H2' 1 10 A H8 2.900 . 4.000 3.900 3.016 4.160 0.160 10 0 "[ . 1]" 1
120 1 10 A H2' 1 10 A H8 2.900 . 4.000 3.766 2.412 4.037 0.037 3 0 "[ . 1]" 1
121 1 10 A H5'' 1 10 A H8 3.400 . 5.000 4.118 3.666 4.347 . 0 0 "[ . 1]" 1
122 1 10 A H5' 1 10 A H8 2.900 . 4.000 3.481 2.686 3.764 . 0 0 "[ . 1]" 1
123 1 10 A H4' 1 10 A H8 3.400 . 5.000 4.251 4.102 4.616 . 0 0 "[ . 1]" 1
124 1 10 A H1' 1 10 A H5'' 4.150 . 6.500 5.211 5.109 5.252 . 0 0 "[ . 1]" 1
125 1 10 A H1' 1 10 A H5' 3.400 . 5.000 4.665 4.618 4.696 . 0 0 "[ . 1]" 1
126 1 10 A H2 1 11 A H2 3.400 . 5.000 4.968 4.531 5.230 0.230 9 0 "[ . 1]" 1
127 1 10 A H1' 1 10 A H2 4.150 . 6.500 4.664 4.446 4.724 . 0 0 "[ . 1]" 1
128 1 10 A H2 1 11 A H1' 2.900 . 4.000 3.310 3.046 4.083 0.083 6 0 "[ . 1]" 1
129 1 11 A H8 1 12 A H8 3.400 . 5.000 4.211 4.037 4.427 . 0 0 "[ . 1]" 1
130 1 10 A H1' 1 11 A H8 3.400 . 5.000 4.694 3.695 4.903 . 0 0 "[ . 1]" 1
131 1 11 A H1' 1 11 A H8 2.900 . 4.000 3.819 3.766 3.834 . 0 0 "[ . 1]" 1
132 1 11 A H3' 1 11 A H8 2.900 . 4.000 2.638 2.501 3.052 . 0 0 "[ . 1]" 1
133 1 9 G H2' 1 11 A H8 2.900 . 4.000 3.653 3.385 3.837 . 0 0 "[ . 1]" 1
134 1 11 A H2' 1 11 A H8 3.400 . 5.000 3.934 3.896 4.047 . 0 0 "[ . 1]" 1
135 1 10 A H5' 1 11 A H8 4.150 . 6.500 6.267 6.164 6.536 0.036 6 0 "[ . 1]" 1
136 1 10 A H5'' 1 11 A H8 4.150 . 6.500 5.513 5.300 6.263 . 0 0 "[ . 1]" 1
137 1 11 A H5' 1 11 A H8 2.900 . 4.000 3.478 3.332 3.987 . 0 0 "[ . 1]" 1
138 1 10 A H2' 1 11 A H8 2.300 . 2.800 2.237 2.204 2.408 . 0 0 "[ . 1]" 1
139 1 10 A H1' 1 11 A H1' 4.150 . 6.500 5.044 4.175 5.261 . 0 0 "[ . 1]" 1
140 1 11 A H1' 1 11 A H5' 4.150 . 6.500 4.805 4.688 5.251 . 0 0 "[ . 1]" 1
141 1 11 A H3' 1 11 A H5' 2.900 . 4.000 3.546 3.003 3.698 . 0 0 "[ . 1]" 1
142 1 11 A H2' 1 11 A H5' 3.400 . 5.000 5.260 5.002 5.339 0.339 4 0 "[ . 1]" 1
143 1 11 A H4' 1 11 A H5' 2.300 . 2.800 2.467 2.391 2.495 . 0 0 "[ . 1]" 1
144 1 11 A H2 1 12 A H2 4.150 . 6.500 4.596 4.340 4.995 . 0 0 "[ . 1]" 1
145 1 11 A H2 1 12 A H8 4.150 . 6.500 5.574 5.417 5.776 . 0 0 "[ . 1]" 1
146 1 11 A H1' 1 11 A H2 3.400 . 5.000 4.665 4.638 4.721 . 0 0 "[ . 1]" 1
147 1 9 G H1 1 11 A H8 4.150 . 6.500 5.667 5.354 5.972 . 0 0 "[ . 1]" 1
148 1 9 G H1' 1 11 A H8 3.400 . 5.000 4.747 4.460 4.974 . 0 0 "[ . 1]" 1
149 1 12 A H8 1 13 G H8 3.400 . 5.000 4.528 4.326 4.647 . 0 0 "[ . 1]" 1
150 1 12 A H1' 1 12 A H8 2.900 . 4.000 3.815 3.800 3.824 . 0 0 "[ . 1]" 1
151 1 11 A H1' 1 12 A H8 4.150 . 6.500 4.686 4.620 4.803 . 0 0 "[ . 1]" 1
152 1 12 A H3' 1 12 A H8 2.900 . 4.000 2.863 2.780 2.992 . 0 0 "[ . 1]" 1
153 1 12 A H2' 1 12 A H8 3.400 . 5.000 3.835 3.776 3.881 . 0 0 "[ . 1]" 1
154 1 11 A H3' 1 12 A H8 2.300 . 2.800 2.641 2.519 2.709 . 0 0 "[ . 1]" 1
155 1 9 G H2' 1 12 A H8 4.150 . 6.500 6.629 6.448 6.721 0.221 10 0 "[ . 1]" 1
156 1 12 A H5' 1 12 A H8 2.900 . 4.000 3.780 3.648 3.889 . 0 0 "[ . 1]" 1
157 1 11 A H2' 1 12 A H8 2.900 . 4.000 2.237 2.177 2.291 . 0 0 "[ . 1]" 1
158 1 12 A H4' 1 12 A H8 3.400 . 5.000 4.332 4.254 4.383 . 0 0 "[ . 1]" 1
159 1 11 A H4' 1 12 A H8 4.150 . 6.500 5.316 5.261 5.368 . 0 0 "[ . 1]" 1
160 1 11 A H5' 1 12 A H8 4.150 . 6.500 6.151 5.517 6.377 . 0 0 "[ . 1]" 1
161 1 12 A H8 1 13 G H1' 4.150 . 6.500 6.122 5.817 6.877 0.377 9 0 "[ . 1]" 1
162 1 11 A H1' 1 12 A H1' 4.150 . 6.500 5.383 5.215 5.514 . 0 0 "[ . 1]" 1
163 1 12 A H1' 1 12 A H3' 3.400 . 5.000 3.823 3.794 3.866 . 0 0 "[ . 1]" 1
164 1 12 A H1' 1 13 G H1' 4.150 . 6.500 5.298 5.058 6.277 . 0 0 "[ . 1]" 1
165 1 12 A H1' 1 12 A H2' 2.300 . 2.800 2.762 2.743 2.790 . 0 0 "[ . 1]" 1
166 1 12 A H1' 1 12 A H5' 3.400 . 5.000 4.652 4.619 4.675 . 0 0 "[ . 1]" 1
167 1 12 A H1' 1 12 A H5'' 4.150 . 6.500 5.193 5.173 5.219 . 0 0 "[ . 1]" 1
168 1 12 A H2' 1 12 A H3' 2.300 . 2.800 2.369 2.347 2.382 . 0 0 "[ . 1]" 1
169 1 11 A H2' 1 12 A H1' 3.400 . 5.000 3.802 3.661 3.876 . 0 0 "[ . 1]" 1
170 1 12 A H2' 1 13 G H4' 2.900 . 4.000 3.813 3.678 4.121 0.121 9 0 "[ . 1]" 1
171 1 12 A H2' 1 13 G H5' 2.900 . 4.000 2.731 2.637 2.855 . 0 0 "[ . 1]" 1
172 1 12 A H2' 1 13 G H1' 3.400 . 5.000 3.510 3.356 3.974 . 0 0 "[ . 1]" 1
173 1 12 A H1' 1 12 A H2 3.400 . 5.000 4.654 4.629 4.676 . 0 0 "[ . 1]" 1
174 1 9 G H1 1 12 A H8 4.150 . 6.500 5.901 5.618 6.274 . 0 0 "[ . 1]" 1
175 1 13 G H8 1 14 G H8 4.150 . 6.500 4.712 4.627 4.814 . 0 0 "[ . 1]" 1
176 1 12 A H3' 1 13 G H8 2.900 . 4.000 2.443 2.287 2.574 . 0 0 "[ . 1]" 1
177 1 13 G H5' 1 13 G H8 2.900 . 4.000 3.238 3.107 3.445 . 0 0 "[ . 1]" 1
178 1 13 G H4' 1 13 G H8 3.400 . 5.000 4.039 3.900 4.544 . 0 0 "[ . 1]" 1
179 1 13 G H5'' 1 13 G H8 3.400 . 5.000 3.648 3.505 3.998 . 0 0 "[ . 1]" 1
180 1 13 G H3' 1 13 G H8 2.900 . 4.000 2.660 2.400 3.975 . 0 0 "[ . 1]" 1
181 1 13 G H1' 1 13 G H8 3.400 . 5.000 3.807 3.780 3.885 . 0 0 "[ . 1]" 1
182 1 13 G H1 1 14 G H1' 4.150 . 6.500 5.176 4.957 5.403 . 0 0 "[ . 1]" 1
183 1 9 G H1' 1 13 G H1 3.400 . 5.000 4.733 4.547 5.052 0.052 7 0 "[ . 1]" 1
184 1 14 G H8 1 15 C H6 4.150 . 6.500 5.696 5.514 5.776 . 0 0 "[ . 1]" 1
185 1 14 G H1' 1 14 G H8 2.900 . 4.000 3.780 3.760 3.792 . 0 0 "[ . 1]" 1
186 1 14 G H8 1 15 C H5 4.150 . 6.500 5.025 4.706 5.251 . 0 0 "[ . 1]" 1
187 1 14 G H2' 1 14 G H8 2.900 . 4.000 3.978 3.909 4.057 0.057 5 0 "[ . 1]" 1
188 1 14 G H5' 1 14 G H8 2.900 . 4.000 3.676 3.593 3.977 . 0 0 "[ . 1]" 1
189 1 13 G H2' 1 14 G H8 2.300 . 2.800 2.347 2.230 2.912 0.112 9 0 "[ . 1]" 1
190 1 13 G H4' 1 14 G H8 4.150 . 6.500 5.557 5.520 5.680 . 0 0 "[ . 1]" 1
191 1 14 G H3' 1 14 G H8 2.300 . 2.800 2.948 2.843 3.257 0.457 9 0 "[ . 1]" 1
192 1 14 G H5'' 1 14 G H8 3.400 . 5.000 4.244 4.133 4.713 . 0 0 "[ . 1]" 1
193 1 13 G H1' 1 14 G H8 3.400 . 5.000 4.545 2.943 4.746 . 0 0 "[ . 1]" 1
194 1 14 G H1' 1 15 C H1' 4.150 . 6.500 6.165 5.871 6.536 0.036 1 0 "[ . 1]" 1
195 1 14 G H1' 1 14 G H5' 3.400 . 5.000 4.696 4.598 4.727 . 0 0 "[ . 1]" 1
196 1 14 G H2' 1 15 C H5 3.400 . 5.000 3.431 3.051 3.658 . 0 0 "[ . 1]" 1
197 1 13 G H1 1 14 G H1 3.400 . 5.000 4.009 3.810 4.292 . 0 0 "[ . 1]" 1
198 1 13 G H1 1 14 G H8 4.150 . 6.500 5.483 5.346 5.625 . 0 0 "[ . 1]" 1
199 1 14 G H1 1 15 C H41 3.400 . 5.000 4.674 4.322 5.064 0.064 3 0 "[ . 1]" 1
200 1 8 C H6 1 14 G H1 3.400 . 5.000 4.842 4.670 4.986 . 0 0 "[ . 1]" 1
201 1 14 G H1 1 15 C H6 4.150 . 6.500 6.388 6.044 6.622 0.122 2 0 "[ . 1]" 1
202 1 8 C H1' 1 14 G H1 4.150 . 6.500 5.534 5.382 5.710 . 0 0 "[ . 1]" 1
203 1 14 G H1 1 15 C H1' 4.150 . 6.500 6.493 6.224 6.733 0.233 6 0 "[ . 1]" 1
204 1 14 G H1' 1 15 C H6 3.400 . 5.000 4.958 4.867 5.107 0.107 3 0 "[ . 1]" 1
205 1 15 C H6 1 16 C H5 4.150 . 6.500 5.254 4.972 5.434 . 0 0 "[ . 1]" 1
206 1 15 C H1' 1 15 C H6 2.900 . 4.000 3.592 3.581 3.603 . 0 0 "[ . 1]" 1
207 1 14 G H2' 1 15 C H6 2.300 . 2.800 2.291 2.203 2.421 . 0 0 "[ . 1]" 1
208 1 15 C H5' 1 15 C H6 2.900 . 4.000 3.364 3.242 3.602 . 0 0 "[ . 1]" 1
209 1 15 C H2' 1 15 C H6 3.400 . 5.000 3.778 3.636 3.824 . 0 0 "[ . 1]" 1
210 1 15 C H3' 1 15 C H6 2.900 . 4.000 2.678 2.584 2.949 . 0 0 "[ . 1]" 1
211 1 15 C H5'' 1 15 C H6 4.150 . 6.500 3.921 3.779 4.273 . 0 0 "[ . 1]" 1
212 1 15 C H1' 1 15 C H5 4.150 . 6.500 5.348 5.328 5.370 . 0 0 "[ . 1]" 1
213 1 14 G H2' 1 15 C H1' 3.400 . 5.000 4.620 4.439 4.787 . 0 0 "[ . 1]" 1
214 1 15 C H1' 1 15 C H5'' 4.150 . 6.500 5.214 5.145 5.238 . 0 0 "[ . 1]" 1
215 1 15 C H5 1 16 C H5 4.150 . 6.500 4.932 4.631 5.153 . 0 0 "[ . 1]" 1
216 1 6 G H1 1 15 C H42 2.900 . 4.000 3.472 3.399 3.557 . 0 0 "[ . 1]" 1
217 1 6 G H1 1 15 C H41 2.900 . 4.000 1.905 1.830 1.985 . 0 0 "[ . 1]" 1
218 1 15 C H6 1 16 C H6 4.150 . 6.500 5.487 5.337 5.594 . 0 0 "[ . 1]" 1
219 1 15 C H1' 1 16 C H6 3.400 . 5.000 4.823 4.601 5.345 0.345 1 0 "[ . 1]" 1
220 1 15 C H3' 1 16 C H6 3.400 . 5.000 3.974 3.787 4.151 . 0 0 "[ . 1]" 1
221 1 15 C H2' 1 16 C H6 2.300 . 2.800 2.346 2.189 2.703 . 0 0 "[ . 1]" 1
222 1 17 G H1' 1 17 G H8 4.150 . 6.500 3.802 3.790 3.827 . 0 0 "[ . 1]" 1
223 1 17 G H2' 1 17 G H8 3.400 . 5.000 3.931 3.817 4.040 . 0 0 "[ . 1]" 1
224 1 5 C H6 1 17 G H1 3.400 . 5.000 4.790 4.570 4.944 . 0 0 "[ . 1]" 1
225 1 17 G H1' 1 18 G H8 3.400 . 5.000 4.932 4.791 5.068 0.068 7 0 "[ . 1]" 1
226 1 17 G H2' 1 18 G H8 2.900 . 4.000 2.341 2.216 2.471 . 0 0 "[ . 1]" 1
227 1 17 G H1 1 18 G H1 3.400 . 5.000 4.526 4.131 4.776 . 0 0 "[ . 1]" 1
228 1 4 C H41 1 18 G H1 2.900 . 4.000 3.925 3.600 4.183 0.183 5 0 "[ . 1]" 1
229 1 4 C H5 1 18 G H1 3.400 . 5.000 4.375 3.969 4.631 . 0 0 "[ . 1]" 1
230 1 18 G H1 1 19 C H5 4.150 . 6.500 5.383 5.300 5.495 . 0 0 "[ . 1]" 1
231 1 19 C H1' 1 19 C H6 3.400 . 5.000 3.617 3.579 3.642 . 0 0 "[ . 1]" 1
232 1 19 C H5 1 20 C H5 3.400 . 5.000 3.765 3.557 3.885 . 0 0 "[ . 1]" 1
233 1 19 C H2' 1 19 C H6 3.400 . 5.000 3.705 3.606 3.794 . 0 0 "[ . 1]" 1
234 1 19 C H1' 1 20 C H1' 4.150 . 6.500 5.867 5.697 6.025 . 0 0 "[ . 1]" 1
235 1 19 C H2' 1 20 C H5 3.400 . 5.000 3.602 3.314 3.967 . 0 0 "[ . 1]" 1
236 1 2 G H1 1 19 C H41 2.300 . 2.800 2.542 2.385 2.754 . 0 0 "[ . 1]" 1
237 1 2 G H1 1 19 C H42 3.400 . 5.000 3.986 3.858 4.167 . 0 0 "[ . 1]" 1
238 1 19 C H41 1 20 C H41 2.900 . 4.000 3.071 2.876 3.312 . 0 0 "[ . 1]" 1
239 1 19 C H41 1 20 C H42 2.900 . 4.000 3.044 2.873 3.288 . 0 0 "[ . 1]" 1
240 1 19 C H41 1 20 C H5 3.400 . 5.000 4.301 4.077 4.408 . 0 0 "[ . 1]" 1
241 1 19 C H42 1 20 C H42 2.900 . 4.000 2.989 2.809 3.203 . 0 0 "[ . 1]" 1
242 1 19 C H2' 1 20 C H6 2.300 . 2.800 2.162 2.086 2.225 . 0 0 "[ . 1]" 1
243 1 20 C H1' 1 20 C H6 3.400 . 5.000 3.609 3.594 3.629 . 0 0 "[ . 1]" 1
244 1 19 C H1' 1 20 C H6 3.400 . 5.000 4.763 4.720 4.824 . 0 0 "[ . 1]" 1
245 1 20 C H4' 1 20 C H6 3.400 . 5.000 4.014 3.919 4.121 . 0 0 "[ . 1]" 1
246 1 20 C H3' 1 20 C H6 2.900 . 4.000 2.682 2.503 2.889 . 0 0 "[ . 1]" 1
247 1 20 C H2' 1 20 C H6 3.400 . 5.000 3.587 3.514 3.688 . 0 0 "[ . 1]" 1
248 1 19 C H5 1 20 C H42 3.400 . 5.000 3.960 3.716 4.222 . 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 46
_Distance_constraint_stats_list.Viol_count 181
_Distance_constraint_stats_list.Viol_total 186.943
_Distance_constraint_stats_list.Viol_max 0.520
_Distance_constraint_stats_list.Viol_rms 0.0728
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0406
_Distance_constraint_stats_list.Viol_average_violations_only 0.1033
_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 1.522 0.198 9 0 "[ . 1]"
1 2 G 2.370 0.190 9 0 "[ . 1]"
1 3 C 1.319 0.156 9 0 "[ . 1]"
1 4 C 2.182 0.233 4 0 "[ . 1]"
1 6 G 2.461 0.324 7 0 "[ . 1]"
1 7 C 3.431 0.259 6 0 "[ . 1]"
1 8 C 0.427 0.111 9 0 "[ . 1]"
1 9 G 4.983 0.520 6 1 "[ .+ 1]"
1 11 A 2.803 0.520 6 1 "[ .+ 1]"
1 12 A 2.180 0.353 9 0 "[ . 1]"
1 13 G 0.427 0.111 9 0 "[ . 1]"
1 14 G 3.431 0.259 6 0 "[ . 1]"
1 15 C 2.461 0.324 7 0 "[ . 1]"
1 17 G 2.182 0.233 4 0 "[ . 1]"
1 18 G 1.319 0.156 9 0 "[ . 1]"
1 19 C 2.370 0.190 9 0 "[ . 1]"
1 20 C 1.522 0.198 9 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 H1 1 20 C N3 1.890 . 2.090 1.804 1.744 1.902 . 0 0 "[ . 1]" 2
2 1 1 G N1 1 20 C N3 2.910 2.710 3.110 2.800 2.698 2.908 0.012 5 0 "[ . 1]" 2
3 1 1 G H21 1 20 C O2 2.080 . 2.280 1.881 1.688 2.060 0.192 9 0 "[ . 1]" 2
4 1 1 G N2 1 20 C O2 3.080 2.880 3.280 2.872 2.682 3.055 0.198 9 0 "[ . 1]" 2
5 1 1 G O6 1 20 C H41 1.710 . 1.910 1.674 1.426 1.940 0.084 5 0 "[ . 1]" 2
6 1 1 G O6 1 20 C N4 2.720 2.520 2.920 2.679 2.418 2.951 0.102 5 0 "[ . 1]" 2
7 1 2 G H1 1 19 C N3 1.890 . 2.090 1.718 1.665 1.790 0.025 8 0 "[ . 1]" 2
8 1 2 G N1 1 19 C N3 2.910 2.710 3.110 2.718 2.664 2.799 0.046 8 0 "[ . 1]" 2
9 1 2 G H21 1 19 C O2 2.080 . 2.280 1.775 1.698 1.863 0.182 9 0 "[ . 1]" 2
10 1 2 G N2 1 19 C O2 3.080 2.880 3.280 2.766 2.690 2.847 0.190 9 0 "[ . 1]" 2
11 1 2 G O6 1 19 C H41 1.710 . 1.910 1.646 1.515 1.737 . 0 0 "[ . 1]" 2
12 1 2 G O6 1 19 C N4 2.720 2.520 2.920 2.647 2.518 2.744 0.002 5 0 "[ . 1]" 2
13 1 3 C N3 1 18 G H1 1.890 . 2.090 1.777 1.678 1.856 0.012 7 0 "[ . 1]" 2
14 1 3 C N3 1 18 G N1 2.910 2.710 3.110 2.776 2.686 2.861 0.024 7 0 "[ . 1]" 2
15 1 3 C O2 1 18 G H21 2.080 . 2.280 1.855 1.730 2.029 0.150 9 0 "[ . 1]" 2
16 1 3 C O2 1 18 G N2 3.080 2.880 3.280 2.844 2.724 2.996 0.156 9 0 "[ . 1]" 2
17 1 4 C N3 1 17 G H1 1.890 . 2.090 1.870 1.684 2.099 0.009 10 0 "[ . 1]" 2
18 1 4 C N3 1 17 G N1 2.910 2.710 3.110 2.858 2.668 3.089 0.042 3 0 "[ . 1]" 2
19 1 4 C O2 1 17 G H21 2.080 . 2.280 1.919 1.765 2.136 0.115 2 0 "[ . 1]" 2
20 1 4 C O2 1 17 G N2 3.080 2.880 3.280 2.900 2.765 3.131 0.115 2 0 "[ . 1]" 2
21 1 4 C H41 1 17 G O6 1.710 . 1.910 1.877 1.387 2.081 0.171 1 0 "[ . 1]" 2
22 1 4 C N4 1 17 G O6 2.720 2.520 2.920 2.807 2.287 2.995 0.233 4 0 "[ . 1]" 2
23 1 6 G H1 1 15 C N3 1.890 . 2.090 1.936 1.872 2.022 . 0 0 "[ . 1]" 2
24 1 6 G N1 1 15 C N3 2.910 2.710 3.110 2.893 2.840 2.980 . 0 0 "[ . 1]" 2
25 1 6 G H21 1 15 C O2 2.080 . 2.280 1.922 1.735 2.018 0.145 9 0 "[ . 1]" 2
26 1 6 G N2 1 15 C O2 3.080 2.880 3.280 2.840 2.649 2.934 0.231 9 0 "[ . 1]" 2
27 1 6 G O6 1 15 C H41 1.710 . 1.910 2.017 1.730 2.234 0.324 7 0 "[ . 1]" 2
28 1 6 G O6 1 15 C N4 2.720 2.520 2.920 2.939 2.696 3.039 0.119 7 0 "[ . 1]" 2
29 1 7 C N3 1 14 G H1 1.890 . 2.090 1.828 1.741 1.920 . 0 0 "[ . 1]" 2
30 1 7 C N3 1 14 G N1 2.910 2.710 3.110 2.824 2.729 2.920 . 0 0 "[ . 1]" 2
31 1 7 C O2 1 14 G H21 2.080 . 2.280 1.726 1.648 1.812 0.232 6 0 "[ . 1]" 2
32 1 7 C O2 1 14 G N2 3.080 2.880 3.280 2.694 2.621 2.798 0.259 6 0 "[ . 1]" 2
33 1 7 C H41 1 14 G O6 1.710 . 1.910 1.840 1.661 1.930 0.020 5 0 "[ . 1]" 2
34 1 7 C N4 1 14 G O6 2.720 2.520 2.920 2.848 2.667 2.931 0.011 5 0 "[ . 1]" 2
35 1 8 C N3 1 13 G H1 1.890 . 2.090 1.822 1.670 2.063 0.020 7 0 "[ . 1]" 2
36 1 8 C N3 1 13 G N1 2.910 2.710 3.110 2.815 2.666 3.018 0.044 7 0 "[ . 1]" 2
37 1 8 C O2 1 13 G H21 2.080 . 2.280 1.952 1.787 2.276 0.093 1 0 "[ . 1]" 2
38 1 8 C O2 1 13 G N2 3.080 2.880 3.280 2.945 2.785 3.274 0.095 1 0 "[ . 1]" 2
39 1 8 C H41 1 13 G O6 1.710 . 1.910 1.710 1.525 2.021 0.111 9 0 "[ . 1]" 2
40 1 8 C N4 1 13 G O6 2.720 2.520 2.920 2.680 2.467 2.923 0.053 7 0 "[ . 1]" 2
41 1 9 G H22 1 12 A N7 3.150 2.950 3.350 3.078 2.913 3.262 0.037 1 0 "[ . 1]" 2
42 1 9 G N2 1 12 A N7 3.830 3.630 4.030 3.913 3.745 4.110 0.080 5 0 "[ . 1]" 2
43 1 9 G N3 1 12 A H62 4.040 3.840 4.240 3.804 3.680 4.081 0.160 7 0 "[ . 1]" 2
44 1 9 G N3 1 12 A N6 4.900 4.700 5.100 4.794 4.668 5.061 0.032 7 0 "[ . 1]" 2
45 1 9 G O2' 1 12 A N6 3.870 3.670 4.070 4.196 4.028 4.423 0.353 9 0 "[ . 1]" 2
46 1 9 G O2' 1 11 A N6 2.630 2.330 2.930 3.210 3.065 3.450 0.520 6 1 "[ .+ 1]" 2
stop_
save_
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