NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
571840 |
2mcj   |
19441 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mcj
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 262
_Distance_constraint_stats_list.Viol_count 226
_Distance_constraint_stats_list.Viol_total 161.018
_Distance_constraint_stats_list.Viol_max 0.363
_Distance_constraint_stats_list.Viol_rms 0.0277
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0061
_Distance_constraint_stats_list.Viol_average_violations_only 0.0712
_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 DG 0.000 0.000 . 0 "[ . 1]"
1 2 DT 0.514 0.079 10 0 "[ . 1]"
1 3 DC 0.964 0.088 2 0 "[ . 1]"
1 4 DG 0.450 0.088 2 0 "[ . 1]"
1 5 DG 0.830 0.103 10 0 "[ . 1]"
1 6 DC 3.905 0.363 4 0 "[ . 1]"
1 7 DT 3.704 0.363 4 0 "[ . 1]"
1 8 DG 0.000 0.000 . 0 "[ . 1]"
2 1 DC 1.129 0.068 2 0 "[ . 1]"
2 2 DA 1.704 0.153 10 0 "[ . 1]"
2 3 DG 2.990 0.120 2 0 "[ . 1]"
2 5 DC 1.669 0.181 10 0 "[ . 1]"
2 6 DG 1.391 0.124 8 0 "[ . 1]"
2 7 DA 1.708 0.148 10 0 "[ . 1]"
2 8 DC 0.659 0.036 10 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 2 2 DA H1' 2 2 DA H8 3.048 2.591 3.962 3.864 3.858 3.869 . 0 0 "[ . 1]" 1
2 2 3 DG H1' 2 3 DG H8 3.033 2.578 3.943 3.890 3.887 3.897 . 0 0 "[ . 1]" 1
3 2 5 DC H1' 2 5 DC H6 3.064 2.604 3.983 3.735 3.728 3.743 . 0 0 "[ . 1]" 1
4 2 6 DG H1' 2 6 DG H8 3.226 2.742 4.194 3.899 3.885 3.908 . 0 0 "[ . 1]" 1
5 2 7 DA H1' 2 7 DA H8 3.128 2.659 4.066 3.894 3.887 3.901 . 0 0 "[ . 1]" 1
6 2 8 DC H1' 2 8 DC H6 2.986 2.538 3.882 3.740 3.736 3.747 . 0 0 "[ . 1]" 1
7 1 1 DG H1' 1 1 DG H8 3.164 2.689 4.113 3.918 3.912 3.926 . 0 0 "[ . 1]" 1
8 1 2 DT H1' 1 2 DT H6 2.998 2.548 3.897 3.731 3.724 3.737 . 0 0 "[ . 1]" 1
9 1 3 DC H1' 1 3 DC H6 2.979 2.532 3.873 3.737 3.732 3.742 . 0 0 "[ . 1]" 1
10 1 4 DG H1' 1 4 DG H8 3.071 2.610 3.992 3.909 3.903 3.919 . 0 0 "[ . 1]" 1
11 1 5 DG H1' 1 5 DG H8 3.224 2.740 4.191 3.901 3.897 3.905 . 0 0 "[ . 1]" 1
12 1 6 DC H1' 1 6 DC H6 3.021 2.568 3.927 3.729 3.726 3.735 . 0 0 "[ . 1]" 1
13 1 7 DT H1' 1 7 DT H6 2.803 2.383 3.644 3.705 3.700 3.709 0.065 8 0 "[ . 1]" 1
14 1 8 DG H1' 1 8 DG H8 3.162 2.688 4.111 3.853 3.845 3.868 . 0 0 "[ . 1]" 1
15 2 1 DC H1' 2 1 DC H6 2.808 2.387 3.650 3.716 3.713 3.718 0.068 2 0 "[ . 1]" 1
16 2 2 DA H2' 2 2 DA H8 2.210 . 2.873 2.079 2.052 2.100 . 0 0 "[ . 1]" 1
17 2 5 DC H2' 2 5 DC H6 2.058 . 2.675 2.222 2.130 2.319 . 0 0 "[ . 1]" 1
18 2 7 DA H2' 2 7 DA H8 2.030 . 2.639 2.318 2.259 2.373 . 0 0 "[ . 1]" 1
19 2 8 DC H2' 2 8 DC H6 2.125 . 2.762 2.225 2.181 2.265 . 0 0 "[ . 1]" 1
20 1 2 DT H2' 1 2 DT H6 1.917 . 2.492 2.096 2.068 2.152 . 0 0 "[ . 1]" 1
21 1 3 DC H2' 1 3 DC H6 2.001 . 2.601 2.229 2.155 2.329 . 0 0 "[ . 1]" 1
22 1 5 DG H2' 1 5 DG H8 1.951 . 2.536 2.329 2.270 2.397 . 0 0 "[ . 1]" 1
23 1 6 DC H2' 1 6 DC H6 2.186 . 2.842 2.183 2.113 2.275 . 0 0 "[ . 1]" 1
24 1 7 DT H2' 1 7 DT H6 1.855 . 2.411 1.959 1.941 1.994 . 0 0 "[ . 1]" 1
25 1 8 DG H2' 1 8 DG H8 2.070 . 2.691 2.048 2.023 2.092 . 0 0 "[ . 1]" 1
26 2 1 DC H2' 2 1 DC H6 2.215 . 2.879 2.229 2.055 2.295 . 0 0 "[ . 1]" 1
27 2 2 DA H3' 2 2 DA H8 3.035 2.580 3.946 4.068 4.038 4.099 0.153 10 0 "[ . 1]" 1
28 2 3 DG H3' 2 3 DG H8 3.157 2.683 4.104 4.191 4.173 4.207 0.103 7 0 "[ . 1]" 1
29 2 7 DA H3' 2 7 DA H8 3.004 2.553 3.905 4.032 4.011 4.053 0.148 10 0 "[ . 1]" 1
30 1 5 DG H3' 1 5 DG H8 3.340 2.839 4.342 4.219 4.196 4.245 . 0 0 "[ . 1]" 1
31 2 1 DC H3' 2 1 DC H6 3.479 2.957 4.523 3.756 3.664 3.799 . 0 0 "[ . 1]" 1
32 2 2 DA H4' 2 2 DA H8 3.918 3.330 5.093 4.975 4.950 5.002 . 0 0 "[ . 1]" 1
33 2 3 DG H4' 2 3 DG H8 3.991 3.392 5.188 4.830 4.790 4.855 . 0 0 "[ . 1]" 1
34 2 7 DA H4' 2 7 DA H8 4.308 3.662 5.600 4.761 4.715 4.813 . 0 0 "[ . 1]" 1
35 1 2 DT H4' 1 2 DT H6 3.989 3.391 5.186 4.576 4.521 4.612 . 0 0 "[ . 1]" 1
36 1 3 DC H4' 1 3 DC H6 3.866 3.286 5.026 4.401 4.329 4.507 . 0 0 "[ . 1]" 1
37 1 5 DG H4' 1 5 DG H8 4.342 3.691 5.645 4.817 4.714 4.866 . 0 0 "[ . 1]" 1
38 1 7 DT H4' 1 7 DT H6 3.521 2.993 4.577 4.591 4.550 4.609 0.032 4 0 "[ . 1]" 1
39 2 1 DC H4' 2 1 DC H6 3.709 3.153 4.822 4.369 4.299 4.525 . 0 0 "[ . 1]" 1
40 2 2 DA Q5' 2 2 DA H8 3.928 3.735 5.706 4.111 4.044 4.152 . 0 0 "[ . 1]" 1
41 2 3 DG Q5' 2 3 DG H8 3.521 2.993 5.177 3.848 3.789 3.892 . 0 0 "[ . 1]" 1
42 2 6 DG Q5' 2 6 DG H8 3.436 2.960 5.067 4.126 3.970 4.239 . 0 0 "[ . 1]" 1
43 2 7 DA Q5' 2 7 DA H8 3.183 2.706 4.738 3.722 3.649 3.817 . 0 0 "[ . 1]" 1
44 2 8 DC Q5' 2 8 DC H6 3.655 3.107 5.351 3.823 3.707 3.873 . 0 0 "[ . 1]" 1
45 1 1 DG Q5' 1 1 DG H8 3.434 3.007 5.064 3.866 3.805 3.926 . 0 0 "[ . 1]" 1
46 1 2 DT Q5' 1 2 DT H6 3.028 2.574 4.536 3.605 3.528 3.666 . 0 0 "[ . 1]" 1
47 1 5 DG Q5' 1 5 DG H8 3.859 3.708 5.617 3.799 3.605 3.863 0.103 10 0 "[ . 1]" 1
48 1 6 DC Q5' 1 6 DC H6 3.638 3.387 5.329 3.491 3.344 3.574 0.043 4 0 "[ . 1]" 1
49 1 7 DT Q5' 1 7 DT H6 3.971 3.375 5.762 3.525 3.365 3.594 0.010 10 0 "[ . 1]" 1
50 2 1 DC Q5' 2 1 DC H6 3.212 2.822 4.776 3.346 3.185 3.619 . 0 0 "[ . 1]" 1
51 2 5 DC H5 2 5 DC H6 2.064 . 2.683 2.453 2.450 2.459 . 0 0 "[ . 1]" 1
52 2 8 DC H5 2 8 DC H6 2.136 . 2.777 2.451 2.449 2.452 . 0 0 "[ . 1]" 1
53 1 3 DC H5 1 3 DC H6 2.103 . 2.734 2.451 2.446 2.453 . 0 0 "[ . 1]" 1
54 1 6 DC H5 1 6 DC H6 2.216 . 2.881 2.446 2.442 2.447 . 0 0 "[ . 1]" 1
55 2 1 DC H5 2 1 DC H6 2.162 . 2.811 2.451 2.448 2.453 . 0 0 "[ . 1]" 1
56 2 2 DA H1' 2 2 DA H2' 2.498 2.123 3.247 3.005 3.001 3.008 . 0 0 "[ . 1]" 1
57 2 5 DC H1' 2 5 DC H2' 2.575 2.189 3.347 2.997 2.991 3.005 . 0 0 "[ . 1]" 1
58 2 6 DG H1' 2 6 DG H2' 2.483 2.111 3.228 3.017 3.013 3.019 . 0 0 "[ . 1]" 1
59 2 7 DA H1' 2 7 DA H2' 2.529 2.150 3.288 2.998 2.995 3.000 . 0 0 "[ . 1]" 1
60 2 8 DC H1' 2 8 DC H2' 2.447 2.080 3.181 3.028 3.025 3.031 . 0 0 "[ . 1]" 1
61 1 2 DT H1' 1 2 DT H2' 2.458 2.089 3.195 3.013 3.003 3.021 . 0 0 "[ . 1]" 1
62 1 3 DC H1' 1 3 DC H2' 2.615 2.223 3.399 2.999 2.990 3.006 . 0 0 "[ . 1]" 1
63 1 5 DG H1' 1 5 DG H2' 2.372 2.016 3.084 3.014 3.011 3.016 . 0 0 "[ . 1]" 1
64 1 6 DC H1' 1 6 DC H2' 2.396 2.037 3.115 3.000 2.997 3.004 . 0 0 "[ . 1]" 1
65 1 7 DT H1' 1 7 DT H2' 2.494 2.120 3.242 3.011 3.006 3.017 . 0 0 "[ . 1]" 1
66 1 8 DG H1' 1 8 DG H2' 2.473 2.102 3.215 3.010 3.007 3.013 . 0 0 "[ . 1]" 1
67 2 1 DC H1' 2 1 DC H2' 2.609 2.218 3.392 2.993 2.982 3.003 . 0 0 "[ . 1]" 1
68 2 2 DA H1' 2 2 DA H2'' 2.050 . 3.265 2.316 2.313 2.322 . 0 0 "[ . 1]" 1
69 2 5 DC H1' 2 5 DC H2'' 2.185 . 3.440 2.301 2.297 2.310 . 0 0 "[ . 1]" 1
70 2 6 DG H1' 2 6 DG H2'' 2.150 . 3.395 2.334 2.328 2.338 . 0 0 "[ . 1]" 1
71 2 7 DA H1' 2 7 DA H2'' 2.096 . 3.325 2.312 2.307 2.315 . 0 0 "[ . 1]" 1
72 2 8 DC H1' 2 8 DC H2'' 2.002 . 3.203 2.352 2.347 2.358 . 0 0 "[ . 1]" 1
73 1 2 DT H1' 1 2 DT H2'' 2.033 . 3.243 2.328 2.313 2.341 . 0 0 "[ . 1]" 1
74 1 3 DC H1' 1 3 DC H2'' 2.119 . 3.355 2.309 2.300 2.316 . 0 0 "[ . 1]" 1
75 1 5 DG H1' 1 5 DG H2'' 2.137 . 3.378 2.333 2.330 2.336 . 0 0 "[ . 1]" 1
76 1 6 DC H1' 1 6 DC H2'' 2.082 . 3.307 2.318 2.314 2.323 . 0 0 "[ . 1]" 1
77 1 7 DT H1' 1 7 DT H2'' 2.042 . 3.255 2.326 2.319 2.337 . 0 0 "[ . 1]" 1
78 1 8 DG H1' 1 8 DG H2'' 2.023 . 3.240 2.326 2.321 2.328 . 0 0 "[ . 1]" 1
79 2 1 DC H1' 2 1 DC H2'' 2.186 . 3.442 2.305 2.295 2.312 . 0 0 "[ . 1]" 1
80 2 3 DG H1' 2 3 DG H3' 3.123 2.655 4.060 3.872 3.865 3.879 . 0 0 "[ . 1]" 1
81 2 5 DC H1' 2 5 DC H3' 3.429 2.915 4.458 3.935 3.918 3.951 . 0 0 "[ . 1]" 1
82 2 6 DG H1' 2 6 DG H3' 3.322 2.824 4.319 3.852 3.838 3.867 . 0 0 "[ . 1]" 1
83 2 7 DA H1' 2 7 DA H3' 3.325 2.826 4.323 3.927 3.916 3.940 . 0 0 "[ . 1]" 1
84 2 8 DC H1' 2 8 DC H3' 3.147 2.675 4.091 3.836 3.822 3.848 . 0 0 "[ . 1]" 1
85 1 2 DT H1' 1 2 DT H3' 3.298 2.803 4.287 3.877 3.853 3.910 . 0 0 "[ . 1]" 1
86 1 3 DC H1' 1 3 DC H3' 4.053 3.445 5.269 3.935 3.907 3.956 . 0 0 "[ . 1]" 1
87 1 4 DG H1' 1 4 DG H3' 3.324 2.825 4.321 3.870 3.823 3.928 . 0 0 "[ . 1]" 1
88 1 7 DT H1' 1 7 DT H3' 3.388 2.880 4.404 3.890 3.864 3.913 . 0 0 "[ . 1]" 1
89 1 8 DG H1' 1 8 DG H3' 3.893 3.309 5.061 3.892 3.883 3.904 . 0 0 "[ . 1]" 1
90 2 6 DG H1' 2 6 DG H4' 2.801 2.381 3.641 3.286 3.268 3.312 . 0 0 "[ . 1]" 1
91 2 8 DC H1' 2 8 DC H4' 3.665 3.115 4.764 3.109 3.085 3.198 0.030 6 0 "[ . 1]" 1
92 1 1 DG H1' 1 1 DG H4' 2.855 2.427 3.712 3.311 3.290 3.338 . 0 0 "[ . 1]" 1
93 1 4 DG H1' 1 4 DG H4' 2.799 2.379 3.639 3.339 3.273 3.499 . 0 0 "[ . 1]" 1
94 1 5 DG H1' 1 5 DG H4' 2.764 2.349 3.593 3.349 3.333 3.400 . 0 0 "[ . 1]" 1
95 2 1 DC H1' 2 1 DC H4' 2.769 2.354 3.600 3.409 3.363 3.475 . 0 0 "[ . 1]" 1
96 2 2 DA H2' 2 2 DA H2'' 1.810 . 2.853 1.796 1.794 1.797 . 0 0 "[ . 1]" 1
97 2 2 DA H2'' 2 2 DA H3' 2.219 . 3.485 2.741 2.735 2.748 . 0 0 "[ . 1]" 1
98 2 2 DA H2' 2 2 DA H4' 3.124 2.655 4.061 3.888 3.878 3.898 . 0 0 "[ . 1]" 1
99 2 2 DA H2'' 2 2 DA H4' 3.212 2.730 4.676 3.952 3.944 3.962 . 0 0 "[ . 1]" 1
100 2 2 DA H4' 2 2 DA Q5' 1.859 . 2.417 2.178 2.176 2.180 . 0 0 "[ . 1]" 1
101 2 2 DA H2'' 2 2 DA Q5' 3.328 2.829 4.926 4.472 4.455 4.488 . 0 0 "[ . 1]" 1
102 2 2 DA H3' 2 2 DA Q5' 2.425 2.061 3.653 2.440 2.406 2.484 . 0 0 "[ . 1]" 1
103 2 3 DG H2'' 2 3 DG H3' 1.858 . 2.915 2.727 2.724 2.730 . 0 0 "[ . 1]" 1
104 2 3 DG H2' 2 3 DG H3' 2.430 2.065 3.159 2.343 2.339 2.346 . 0 0 "[ . 1]" 1
105 2 3 DG H2'' 2 3 DG H4' 2.727 2.318 4.045 3.967 3.955 3.982 . 0 0 "[ . 1]" 1
106 2 3 DG H2' 2 3 DG Q5' 2.880 2.448 4.244 3.620 3.592 3.643 . 0 0 "[ . 1]" 1
107 2 3 DG H3' 2 3 DG Q5' 2.267 . 3.547 2.526 2.512 2.538 . 0 0 "[ . 1]" 1
108 2 3 DG H2' 2 3 DG H4' 2.863 2.434 3.722 3.837 3.833 3.842 0.120 2 0 "[ . 1]" 1
109 2 3 DG H3' 2 3 DG H4' 2.045 . 2.658 2.753 2.749 2.755 0.097 3 0 "[ . 1]" 1
110 2 3 DG H4' 2 3 DG Q5' 2.030 . 3.022 2.177 2.175 2.179 . 0 0 "[ . 1]" 1
111 2 5 DC H2' 2 5 DC H2'' 1.811 . 2.854 1.796 1.794 1.797 . 0 0 "[ . 1]" 1
112 2 5 DC H2' 2 5 DC H3' 1.961 . 2.549 2.329 2.322 2.339 . 0 0 "[ . 1]" 1
113 2 5 DC H2'' 2 5 DC H3' 2.475 2.104 3.718 2.753 2.743 2.760 . 0 0 "[ . 1]" 1
114 2 5 DC H2'' 2 5 DC H4' 2.487 2.114 3.733 3.900 3.891 3.914 0.181 10 0 "[ . 1]" 1
115 2 5 DC H2' 2 5 DC Q5' 2.956 2.513 4.343 3.733 3.701 3.752 . 0 0 "[ . 1]" 1
116 2 6 DG H2' 2 6 DG H3' 1.879 . 2.443 2.365 2.359 2.370 . 0 0 "[ . 1]" 1
117 2 6 DG H2'' 2 6 DG H3' 2.017 . 3.122 2.733 2.728 2.741 . 0 0 "[ . 1]" 1
118 2 6 DG H2'' 2 6 DG H4' 3.208 2.727 4.670 3.981 3.967 3.991 . 0 0 "[ . 1]" 1
119 2 6 DG H2' 2 6 DG H4' 3.456 2.938 4.493 3.853 3.843 3.863 . 0 0 "[ . 1]" 1
120 2 6 DG H2' 2 6 DG Q5' 2.776 2.360 4.109 3.602 3.582 3.637 . 0 0 "[ . 1]" 1
121 2 6 DG H3' 2 6 DG Q5' 2.839 2.413 2.999 2.467 2.432 2.488 . 0 0 "[ . 1]" 1
122 2 6 DG H3' 2 6 DG H4' 2.029 . 2.638 2.757 2.753 2.762 0.124 8 0 "[ . 1]" 1
123 2 6 DG H4' 2 6 DG Q5' . . 2.936 2.178 2.176 2.181 . 0 0 "[ . 1]" 1
124 2 7 DA H2' 2 7 DA H2'' 1.617 . 2.602 1.797 1.796 1.798 . 0 0 "[ . 1]" 1
125 2 7 DA H2'' 2 7 DA H3' 2.336 . 3.537 2.753 2.749 2.758 . 0 0 "[ . 1]" 1
126 2 7 DA H2' 2 7 DA H4' 3.055 2.597 3.972 3.907 3.901 3.918 . 0 0 "[ . 1]" 1
127 2 7 DA H2' 2 7 DA Q5' 2.773 2.357 4.105 3.712 3.695 3.723 . 0 0 "[ . 1]" 1
128 2 7 DA H3' 2 7 DA Q5' 2.051 . 3.266 2.525 2.500 2.545 . 0 0 "[ . 1]" 1
129 2 7 DA H2'' 2 7 DA H4' 2.868 2.438 4.228 3.940 3.935 3.946 . 0 0 "[ . 1]" 1
130 2 7 DA H4' 2 7 DA Q5' 1.798 . 2.820 2.181 2.178 2.184 . 0 0 "[ . 1]" 1
131 2 8 DC H2' 2 8 DC H3' 2.192 . 2.850 2.325 2.318 2.332 . 0 0 "[ . 1]" 1
132 2 8 DC H2'' 2 8 DC H3' 2.426 2.062 3.654 2.748 2.734 2.760 . 0 0 "[ . 1]" 1
133 2 8 DC H2'' 2 8 DC H4' 3.055 2.597 4.472 3.924 3.903 3.959 . 0 0 "[ . 1]" 1
134 2 8 DC H2' 2 8 DC H4' 3.107 2.641 4.039 3.872 3.863 3.884 . 0 0 "[ . 1]" 1
135 2 8 DC H2' 2 8 DC Q5' . 2.891 4.313 3.731 3.655 3.780 . 0 0 "[ . 1]" 1
136 2 8 DC H3' 2 8 DC H4' 2.634 2.239 3.424 2.832 2.807 2.845 . 0 0 "[ . 1]" 1
137 2 8 DC H3' 2 8 DC Q5' 2.800 2.380 3.630 2.483 2.466 2.498 . 0 0 "[ . 1]" 1
138 2 8 DC H4' 2 8 DC Q5' . 2.214 3.386 2.186 2.183 2.189 0.031 2 0 "[ . 1]" 1
139 2 8 DC H2' 2 8 DC H5 4.408 3.747 5.730 4.386 4.368 4.400 . 0 0 "[ . 1]" 1
140 1 1 DG H2'' 1 1 DG H3' 2.696 2.292 4.005 2.730 2.725 2.734 . 0 0 "[ . 1]" 1
141 1 1 DG H2' 1 1 DG H3' 2.137 . 2.778 2.361 2.356 2.367 . 0 0 "[ . 1]" 1
142 1 1 DG H3' 1 1 DG H4' 2.725 2.316 3.543 2.776 2.772 2.779 . 0 0 "[ . 1]" 1
143 1 1 DG H4' 1 1 DG Q5' 2.272 . 3.554 2.189 2.186 2.190 . 0 0 "[ . 1]" 1
144 1 2 DT H2' 1 2 DT H2'' 1.801 . 2.841 1.797 1.794 1.802 . 0 0 "[ . 1]" 1
145 1 2 DT H2' 1 2 DT H3' 2.062 . 2.681 2.351 2.336 2.361 . 0 0 "[ . 1]" 1
146 1 2 DT H2'' 1 2 DT H3' 2.235 . 3.405 2.738 2.725 2.752 . 0 0 "[ . 1]" 1
147 1 2 DT H2'' 1 2 DT H4' 3.103 2.638 4.534 3.971 3.937 3.992 . 0 0 "[ . 1]" 1
148 1 2 DT H2' 1 2 DT H4' 3.595 3.056 4.674 3.874 3.854 3.899 . 0 0 "[ . 1]" 1
149 1 2 DT H2' 1 2 DT Q5' 3.215 2.733 4.224 3.657 3.609 3.724 . 0 0 "[ . 1]" 1
150 1 2 DT H3' 1 2 DT H4' 2.252 . 2.928 2.784 2.776 2.792 . 0 0 "[ . 1]" 1
151 1 2 DT H4' 1 2 DT Q5' 2.015 . 3.220 2.177 2.173 2.181 . 0 0 "[ . 1]" 1
152 1 2 DT H3' 1 2 DT Q5' 2.156 . 3.403 2.561 2.537 2.587 . 0 0 "[ . 1]" 1
153 1 3 DC H2' 1 3 DC H2'' 1.800 . 2.840 1.797 1.794 1.801 . 0 0 "[ . 1]" 1
154 1 3 DC H2' 1 3 DC H3' 2.232 . 2.902 2.336 2.325 2.343 . 0 0 "[ . 1]" 1
155 1 3 DC H2'' 1 3 DC H3' 2.561 2.177 3.829 2.750 2.739 2.757 . 0 0 "[ . 1]" 1
156 1 3 DC H2' 1 3 DC H4' 3.266 2.776 4.246 3.905 3.893 3.919 . 0 0 "[ . 1]" 1
157 1 4 DG H2' 1 4 DG H3' 2.042 . 2.655 2.367 2.359 2.380 . 0 0 "[ . 1]" 1
158 1 4 DG H2'' 1 4 DG H3' 2.063 . 3.182 2.731 2.718 2.739 . 0 0 "[ . 1]" 1
159 1 4 DG H2' 1 4 DG H4' 3.135 2.665 4.076 3.859 3.837 3.871 . 0 0 "[ . 1]" 1
160 1 4 DG H2'' 1 4 DG H4' 2.969 2.524 4.360 4.006 3.987 4.026 . 0 0 "[ . 1]" 1
161 1 4 DG H3' 1 4 DG H4' 2.260 . 2.938 2.769 2.741 2.782 . 0 0 "[ . 1]" 1
162 1 4 DG H2'' 1 4 DG Q5' 3.270 2.780 5.051 4.436 4.411 4.461 . 0 0 "[ . 1]" 1
163 1 4 DG H3' 1 4 DG Q5' 2.250 2.181 3.525 2.423 2.382 2.456 . 0 0 "[ . 1]" 1
164 1 4 DG H4' 1 4 DG Q5' 2.099 . 3.329 2.181 2.177 2.187 . 0 0 "[ . 1]" 1
165 1 5 DG H2' 1 5 DG H2'' 1.956 . 3.043 1.797 1.795 1.799 . 0 0 "[ . 1]" 1
166 1 5 DG H2'' 1 5 DG H3' 2.043 . 3.156 2.728 2.717 2.732 . 0 0 "[ . 1]" 1
167 1 5 DG H2' 1 5 DG H4' 2.973 2.527 3.865 3.866 3.856 3.870 0.005 1 0 "[ . 1]" 1
168 1 5 DG H2'' 1 5 DG H4' 3.299 2.804 4.789 3.987 3.974 4.014 . 0 0 "[ . 1]" 1
169 1 5 DG H2' 1 5 DG H3' 1.995 . 2.594 2.351 2.344 2.361 . 0 0 "[ . 1]" 1
170 1 5 DG H3' 1 5 DG H4' 2.280 . 2.964 2.775 2.759 2.779 . 0 0 "[ . 1]" 1
171 1 5 DG H2' 1 5 DG Q5' 2.580 2.193 3.954 3.595 3.535 3.621 . 0 0 "[ . 1]" 1
172 1 5 DG H3' 1 5 DG Q5' 2.422 2.059 3.749 2.479 2.457 2.515 . 0 0 "[ . 1]" 1
173 1 5 DG H4' 1 5 DG Q5' 2.216 . 3.481 2.185 2.182 2.188 . 0 0 "[ . 1]" 1
174 1 6 DC H2' 1 6 DC H2'' 1.770 . 2.801 1.792 1.789 1.794 . 0 0 "[ . 1]" 1
175 1 6 DC H2' 1 6 DC H3' 2.405 2.044 3.126 2.337 2.334 2.341 . 0 0 "[ . 1]" 1
176 1 6 DC H2'' 1 6 DC H3' 3.070 2.610 4.491 2.751 2.743 2.757 . 0 0 "[ . 1]" 1
177 1 6 DC H2' 1 6 DC Q5' 3.504 2.978 5.155 3.675 3.655 3.698 . 0 0 "[ . 1]" 1
178 1 6 DC H3' 1 6 DC H4' 2.125 . 2.762 2.785 2.780 2.790 0.028 2 0 "[ . 1]" 1
179 1 7 DT H2' 1 7 DT H2'' 1.760 . 2.788 1.800 1.799 1.801 . 0 0 "[ . 1]" 1
180 1 7 DT H2' 1 7 DT H3' 2.183 . 2.838 2.353 2.348 2.360 . 0 0 "[ . 1]" 1
181 1 7 DT H2'' 1 7 DT H3' 2.405 2.044 3.677 2.733 2.726 2.737 . 0 0 "[ . 1]" 1
182 1 7 DT H3' 1 7 DT Q5' . 2.319 3.569 2.646 2.626 2.675 . 0 0 "[ . 1]" 1
183 1 7 DT H6 1 7 DT M7 2.096 . 3.325 2.371 2.308 2.382 . 0 0 "[ . 1]" 1
184 1 8 DG H2' 1 8 DG H2'' 1.786 . 2.822 1.800 1.799 1.802 . 0 0 "[ . 1]" 1
185 1 8 DG H2' 1 8 DG H3' 2.417 2.054 3.142 2.321 2.317 2.323 . 0 0 "[ . 1]" 1
186 1 8 DG H2'' 1 8 DG H4' 3.225 2.741 4.693 3.994 3.976 4.004 . 0 0 "[ . 1]" 1
187 1 8 DG H3' 1 8 DG H4' 2.987 2.539 3.883 2.771 2.762 2.783 . 0 0 "[ . 1]" 1
188 1 8 DG H3' 1 8 DG Q5' 2.388 2.030 3.704 2.473 2.458 2.488 . 0 0 "[ . 1]" 1
189 2 1 DC H2' 2 1 DC H2'' 1.874 . 2.936 1.797 1.795 1.798 . 0 0 "[ . 1]" 1
190 2 1 DC H2' 2 1 DC H3' 2.280 . 2.964 2.331 2.327 2.340 . 0 0 "[ . 1]" 1
191 2 1 DC H2'' 2 1 DC Q5' 3.493 3.106 5.098 4.479 4.449 4.489 . 0 0 "[ . 1]" 1
192 2 1 DC H3' 2 1 DC Q5' 2.474 2.103 3.816 2.468 2.391 2.494 . 0 0 "[ . 1]" 1
193 2 1 DC H3' 2 1 DC H4' 2.832 2.407 3.682 2.786 2.774 2.794 . 0 0 "[ . 1]" 1
194 2 1 DC H4' 2 1 DC Q5' 2.148 . 3.392 2.188 2.186 2.190 . 0 0 "[ . 1]" 1
195 2 2 DA H1' 2 3 DG H8 3.072 2.611 3.994 3.163 3.051 3.308 . 0 0 "[ . 1]" 1
196 2 5 DC H1' 2 6 DG H8 3.378 2.871 4.391 3.895 3.586 4.113 . 0 0 "[ . 1]" 1
197 2 6 DG H1' 2 7 DA H8 2.663 2.264 3.462 3.221 3.124 3.315 . 0 0 "[ . 1]" 1
198 2 7 DA H1' 2 8 DC H6 2.969 2.524 3.860 3.235 3.148 3.290 . 0 0 "[ . 1]" 1
199 2 7 DA H2 2 8 DC H1' 3.134 2.664 4.074 4.089 4.073 4.105 0.031 1 0 "[ . 1]" 1
200 1 1 DG H1' 1 2 DT H6 3.210 2.729 4.173 3.212 3.110 3.287 . 0 0 "[ . 1]" 1
201 1 2 DT H1' 1 3 DC H6 3.052 2.594 3.968 3.020 2.801 3.169 . 0 0 "[ . 1]" 1
202 1 2 DT H1' 1 3 DC H5 3.825 3.251 4.972 3.547 3.377 3.747 . 0 0 "[ . 1]" 1
203 1 4 DG H1' 1 5 DG H8 2.766 2.351 3.596 3.285 3.035 3.496 . 0 0 "[ . 1]" 1
204 1 5 DG H1' 1 6 DC H6 2.962 2.518 3.851 3.229 3.049 3.381 . 0 0 "[ . 1]" 1
205 1 5 DG H1' 1 6 DC H5 3.644 3.097 4.737 3.900 3.734 3.997 . 0 0 "[ . 1]" 1
206 1 6 DC H1' 1 7 DT H6 3.266 2.776 4.246 3.467 3.366 3.538 . 0 0 "[ . 1]" 1
207 2 1 DC H1' 2 2 DA H8 3.978 3.381 5.171 4.259 4.036 4.328 . 0 0 "[ . 1]" 1
208 2 2 DA H2' 2 3 DG H8 2.796 2.377 3.635 3.585 3.477 3.645 0.010 2 0 "[ . 1]" 1
209 2 5 DC H2' 2 6 DG H8 3.061 2.602 3.979 3.415 3.264 3.576 . 0 0 "[ . 1]" 1
210 2 6 DG H2' 2 7 DA H8 2.880 2.448 3.744 3.763 3.733 3.777 0.033 6 0 "[ . 1]" 1
211 2 7 DA H2' 2 8 DC H6 2.619 2.226 3.405 3.359 3.275 3.410 0.005 8 0 "[ . 1]" 1
212 2 7 DA H2' 2 8 DC H5 3.197 2.717 4.156 3.124 3.057 3.220 . 0 0 "[ . 1]" 1
213 1 2 DT H2' 1 3 DC H5 2.878 2.446 3.741 2.634 2.560 2.770 . 0 0 "[ . 1]" 1
214 1 2 DT H2' 1 3 DC H6 2.705 2.299 3.517 3.560 3.519 3.596 0.079 10 0 "[ . 1]" 1
215 1 5 DG H2' 1 6 DC H6 2.798 2.378 3.637 3.471 3.416 3.550 . 0 0 "[ . 1]" 1
216 1 5 DG H2' 1 6 DC H5 2.811 2.389 3.654 2.646 2.571 2.757 . 0 0 "[ . 1]" 1
217 1 7 DT H2' 1 8 DG H8 2.839 2.413 3.691 3.593 3.527 3.628 . 0 0 "[ . 1]" 1
218 2 1 DC H2' 2 2 DA H8 2.859 2.430 3.717 3.572 3.502 3.728 0.011 4 0 "[ . 1]" 1
219 2 2 DA H2'' 2 3 DG H8 2.409 2.048 3.632 2.200 2.139 2.265 . 0 0 "[ . 1]" 1
220 2 6 DG H2'' 2 7 DA H8 2.277 . 3.560 2.142 2.096 2.223 . 0 0 "[ . 1]" 1
221 2 7 DA H2'' 2 8 DC H5 3.337 2.836 4.838 3.201 3.077 3.277 . 0 0 "[ . 1]" 1
222 2 7 DA H2'' 2 8 DC H6 2.300 . 3.490 2.058 2.002 2.120 . 0 0 "[ . 1]" 1
223 1 2 DT H2'' 1 3 DC H5 2.739 2.328 4.061 2.411 2.295 2.628 0.033 10 0 "[ . 1]" 1
224 1 2 DT H2'' 1 3 DC H6 2.213 . 3.377 1.957 1.935 1.976 . 0 0 "[ . 1]" 1
225 1 1 DG H2'' 1 2 DT H6 2.205 . 3.367 2.420 2.375 2.480 . 0 0 "[ . 1]" 1
226 1 3 DC H2'' 1 4 DG H8 2.683 2.281 4.088 2.244 2.193 2.362 0.088 2 0 "[ . 1]" 1
227 1 5 DG H2'' 1 6 DC H5 2.791 2.372 4.128 2.559 2.407 2.688 . 0 0 "[ . 1]" 1
228 1 5 DG H2'' 1 6 DC H6 2.296 . 3.585 1.941 1.921 1.977 0.031 2 0 "[ . 1]" 1
229 1 6 DC H2'' 1 7 DT H6 2.325 . 3.623 2.343 2.252 2.395 . 0 0 "[ . 1]" 1
230 2 1 DC H2'' 2 2 DA H8 2.858 2.429 4.315 2.383 2.362 2.404 0.067 4 0 "[ . 1]" 1
231 2 7 DA H3' 2 8 DC H6 3.830 3.255 4.979 4.760 4.682 4.824 . 0 0 "[ . 1]" 1
232 1 2 DT H3' 1 3 DC H6 3.920 3.332 5.096 4.599 4.563 4.638 . 0 0 "[ . 1]" 1
233 1 5 DG H3' 1 6 DC H6 3.669 3.119 4.770 4.566 4.541 4.610 . 0 0 "[ . 1]" 1
234 2 1 DC H1' 2 2 DA Q5' 3.312 2.815 5.306 3.629 3.358 3.837 . 0 0 "[ . 1]" 1
235 2 2 DA H1' 2 3 DG Q5' 2.507 2.131 4.259 2.758 2.712 2.815 . 0 0 "[ . 1]" 1
236 2 6 DG H1' 2 7 DA Q5' 2.718 2.310 4.533 3.214 3.042 3.395 . 0 0 "[ . 1]" 1
237 2 7 DA H1' 2 8 DC H4' 3.880 3.298 5.044 4.302 4.221 4.388 . 0 0 "[ . 1]" 1
238 2 7 DA H1' 2 8 DC Q5' 2.740 2.329 4.562 2.825 2.724 2.920 . 0 0 "[ . 1]" 1
239 1 1 DG H1' 1 2 DT Q5' 2.903 2.468 4.774 2.583 2.506 2.666 . 0 0 "[ . 1]" 1
240 1 2 DT H1' 1 3 DC H4' 3.152 2.679 5.098 4.930 4.828 5.029 . 0 0 "[ . 1]" 1
241 1 5 DG H1' 1 6 DC Q5' 2.848 2.421 4.410 2.926 2.818 2.995 . 0 0 "[ . 1]" 1
242 2 2 DA H8 2 3 DG H8 3.731 3.171 4.850 4.766 4.702 4.849 . 0 0 "[ . 1]" 1
243 2 7 DA H8 2 8 DC H5 3.033 2.578 3.943 3.867 3.805 3.942 . 0 0 "[ . 1]" 1
244 2 7 DA H8 2 8 DC H6 3.866 3.286 5.026 4.995 4.917 5.062 0.036 10 0 "[ . 1]" 1
245 1 2 DT H6 1 3 DC H5 3.619 3.076 4.705 3.473 3.382 3.706 . 0 0 "[ . 1]" 1
246 1 5 DG H8 1 6 DC H5 3.438 2.922 4.469 3.579 3.484 3.751 . 0 0 "[ . 1]" 1
247 1 5 DG H8 1 6 DC H6 3.924 3.335 5.101 5.156 5.139 5.174 0.073 5 0 "[ . 1]" 1
248 2 1 DC H2'' 2 2 DA Q5' 2.918 2.480 4.793 3.535 3.438 3.682 . 0 0 "[ . 1]" 1
249 2 2 DA H2'' 2 3 DG Q5' 3.030 2.576 4.939 3.444 3.370 3.511 . 0 0 "[ . 1]" 1
250 1 1 DG H2' 1 2 DT M7 2.464 2.094 3.203 2.240 2.146 2.322 . 0 0 "[ . 1]" 1
251 1 1 DG H3' 1 2 DT Q5' 3.472 2.951 5.514 4.471 4.429 4.508 . 0 0 "[ . 1]" 1
252 1 1 DG H8 1 2 DT M7 3.079 2.617 5.003 2.935 2.823 3.069 . 0 0 "[ . 1]" 1
253 1 2 DT M7 1 3 DC H5 4.494 3.820 6.842 4.016 3.837 4.267 . 0 0 "[ . 1]" 1
254 1 3 DC H2'' 1 4 DG Q5' 2.607 2.216 4.389 3.793 3.519 3.866 . 0 0 "[ . 1]" 1
255 1 6 DC H2'' 1 7 DT Q5' 3.183 2.706 5.138 2.967 2.897 3.013 . 0 0 "[ . 1]" 1
256 1 5 DG H2' 1 6 DC Q5' 3.472 2.951 5.514 4.863 4.827 4.893 . 0 0 "[ . 1]" 1
257 1 6 DC H2' 1 7 DT Q5' 2.942 2.501 4.825 4.258 4.210 4.288 . 0 0 "[ . 1]" 1
258 1 6 DC H1' 1 7 DT M7 3.589 3.051 5.666 3.658 3.492 3.746 . 0 0 "[ . 1]" 1
259 1 6 DC H2'' 1 7 DT M7 2.391 2.032 4.108 2.279 1.960 2.426 0.072 10 0 "[ . 1]" 1
260 1 6 DC H2' 1 7 DT M7 2.806 2.385 4.648 2.100 2.022 2.197 0.363 4 0 "[ . 1]" 1
261 1 6 DC H5 1 7 DT M7 2.889 2.456 4.756 3.813 3.739 3.835 . 0 0 "[ . 1]" 1
262 1 6 DC H6 1 7 DT M7 2.549 2.167 4.314 3.190 3.146 3.270 . 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 42
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 DG 0.000 0.000 . 0 "[ . 1]"
1 2 DT 0.000 0.000 . 0 "[ . 1]"
1 3 DC 0.000 0.000 . 0 "[ . 1]"
1 4 DG 0.000 0.000 . 0 "[ . 1]"
1 6 DC 0.000 0.000 . 0 "[ . 1]"
1 7 DT 0.000 0.000 . 0 "[ . 1]"
1 8 DG 0.000 0.000 . 0 "[ . 1]"
2 1 DC 0.000 0.000 . 0 "[ . 1]"
2 2 DA 0.000 0.000 . 0 "[ . 1]"
2 3 DG 0.000 0.000 . 0 "[ . 1]"
2 5 DC 0.000 0.000 . 0 "[ . 1]"
2 6 DG 0.000 0.000 . 0 "[ . 1]"
2 7 DA 0.000 0.000 . 0 "[ . 1]"
2 8 DC 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 DG N1 2 8 DC N3 2.870 2.670 3.070 2.863 2.860 2.866 . 0 0 "[ . 1]" 2
2 1 1 DG H1 2 8 DC N3 1.860 . 2.060 1.862 1.858 1.868 . 0 0 "[ . 1]" 2
3 1 1 DG O6 2 8 DC N4 2.810 2.610 3.010 2.810 2.807 2.814 . 0 0 "[ . 1]" 2
4 1 1 DG N2 2 8 DC O2 2.810 2.610 3.010 2.802 2.798 2.807 . 0 0 "[ . 1]" 2
5 1 1 DG N2 2 8 DC N3 3.580 3.380 3.780 3.577 3.575 3.580 . 0 0 "[ . 1]" 2
6 1 1 DG O6 2 8 DC N3 3.630 3.430 3.830 3.625 3.622 3.627 . 0 0 "[ . 1]" 2
7 1 2 DT N3 2 7 DA N1 2.920 2.720 3.120 2.884 2.882 2.886 . 0 0 "[ . 1]" 2
8 1 2 DT H3 2 7 DA N1 1.810 . 2.010 1.858 1.857 1.863 . 0 0 "[ . 1]" 2
9 1 2 DT O4 2 7 DA N6 2.890 2.690 3.090 2.889 2.888 2.892 . 0 0 "[ . 1]" 2
10 1 2 DT O2 2 7 DA H2 2.940 2.740 3.140 2.942 2.938 2.946 . 0 0 "[ . 1]" 2
11 1 2 DT O4 2 7 DA N1 3.690 3.490 3.890 3.674 3.671 3.676 . 0 0 "[ . 1]" 2
12 1 2 DT O2 2 7 DA N1 3.670 3.470 3.870 3.657 3.655 3.660 . 0 0 "[ . 1]" 2
13 1 3 DC N3 2 6 DG N1 2.870 2.670 3.070 2.864 2.862 2.867 . 0 0 "[ . 1]" 2
14 1 3 DC N3 2 6 DG H1 1.860 . 2.060 1.859 1.856 1.865 . 0 0 "[ . 1]" 2
15 1 3 DC N4 2 6 DG O6 2.810 2.610 3.010 2.813 2.801 2.820 . 0 0 "[ . 1]" 2
16 1 3 DC O2 2 6 DG N2 2.810 2.610 3.010 2.816 2.812 2.820 . 0 0 "[ . 1]" 2
17 1 3 DC N3 2 6 DG N2 3.580 3.380 3.780 3.571 3.567 3.576 . 0 0 "[ . 1]" 2
18 1 3 DC N3 2 6 DG O6 3.630 3.430 3.830 3.622 3.620 3.624 . 0 0 "[ . 1]" 2
19 1 4 DG N1 2 5 DC N3 2.870 2.670 3.070 2.866 2.860 2.869 . 0 0 "[ . 1]" 2
20 1 4 DG H1 2 5 DC N3 1.860 . 2.060 1.860 1.856 1.867 . 0 0 "[ . 1]" 2
21 1 4 DG O6 2 5 DC N4 2.810 2.610 3.010 2.809 2.803 2.812 . 0 0 "[ . 1]" 2
22 1 4 DG N2 2 5 DC O2 2.810 2.610 3.010 2.804 2.801 2.806 . 0 0 "[ . 1]" 2
23 1 4 DG N2 2 5 DC N3 3.580 3.380 3.780 3.580 3.578 3.583 . 0 0 "[ . 1]" 2
24 1 4 DG O6 2 5 DC N3 3.630 3.430 3.830 3.623 3.617 3.627 . 0 0 "[ . 1]" 2
25 1 6 DC N3 2 3 DG N1 2.870 2.670 3.070 2.866 2.865 2.868 . 0 0 "[ . 1]" 2
26 1 6 DC N3 2 3 DG H1 1.860 . 2.060 1.858 1.856 1.861 . 0 0 "[ . 1]" 2
27 1 6 DC N4 2 3 DG O6 2.810 2.610 3.010 2.804 2.800 2.809 . 0 0 "[ . 1]" 2
28 1 6 DC O2 2 3 DG N2 2.810 2.610 3.010 2.810 2.807 2.814 . 0 0 "[ . 1]" 2
29 1 6 DC N3 2 3 DG N2 3.580 3.380 3.780 3.577 3.573 3.579 . 0 0 "[ . 1]" 2
30 1 6 DC N3 2 3 DG O6 3.630 3.430 3.830 3.624 3.622 3.626 . 0 0 "[ . 1]" 2
31 1 7 DT N3 2 2 DA N1 2.920 2.720 3.120 2.879 2.877 2.881 . 0 0 "[ . 1]" 2
32 1 7 DT H3 2 2 DA N1 1.810 . 2.010 1.854 1.853 1.857 . 0 0 "[ . 1]" 2
33 1 7 DT O4 2 2 DA N6 2.890 2.690 3.090 2.893 2.889 2.897 . 0 0 "[ . 1]" 2
34 1 7 DT O2 2 2 DA H2 2.940 2.740 3.140 2.950 2.947 2.954 . 0 0 "[ . 1]" 2
35 1 7 DT O4 2 2 DA N1 3.690 3.490 3.890 3.670 3.665 3.673 . 0 0 "[ . 1]" 2
36 1 7 DT O2 2 2 DA N1 3.670 3.470 3.870 3.650 3.647 3.657 . 0 0 "[ . 1]" 2
37 1 8 DG N1 2 1 DC N3 2.870 2.670 3.070 2.868 2.867 2.870 . 0 0 "[ . 1]" 2
38 1 8 DG H1 2 1 DC N3 1.860 . 2.060 1.860 1.858 1.862 . 0 0 "[ . 1]" 2
39 1 8 DG O6 2 1 DC N4 2.810 2.610 3.010 2.810 2.805 2.813 . 0 0 "[ . 1]" 2
40 1 8 DG N2 2 1 DC O2 2.810 2.610 3.010 2.807 2.804 2.812 . 0 0 "[ . 1]" 2
41 1 8 DG N2 2 1 DC N3 3.580 3.380 3.780 3.577 3.575 3.578 . 0 0 "[ . 1]" 2
42 1 8 DG O6 2 1 DC N3 3.630 3.430 3.830 3.626 3.625 3.628 . 0 0 "[ . 1]" 2
stop_
save_
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