NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
390623 |
1opq   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1opq
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 289
_Distance_constraint_stats_list.Viol_count 729
_Distance_constraint_stats_list.Viol_total 661.441
_Distance_constraint_stats_list.Viol_max 0.251
_Distance_constraint_stats_list.Viol_rms 0.0216
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0063
_Distance_constraint_stats_list.Viol_average_violations_only 0.0478
_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 0.020 0.011 5 0 "[ . 1 . ]"
1 2 DC 0.484 0.060 15 0 "[ . 1 . ]"
1 3 DG 0.501 0.060 15 0 "[ . 1 . ]"
1 4 DA 1.595 0.077 12 0 "[ . 1 . ]"
1 5 DG 1.288 0.077 12 0 "[ . 1 . ]"
1 6 DA 2.751 0.109 3 0 "[ . 1 . ]"
1 7 DT 1.599 0.074 9 0 "[ . 1 . ]"
1 8 DC 3.710 0.169 5 0 "[ . 1 . ]"
1 9 DT 3.017 0.147 9 0 "[ . 1 . ]"
1 10 DG 5.998 0.147 9 0 "[ . 1 . ]"
1 11 DC 6.852 0.144 13 0 "[ . 1 . ]"
1 12 DG 2.593 0.119 15 0 "[ . 1 . ]"
2 1 DC 0.296 0.051 4 0 "[ . 1 . ]"
2 2 DG 2.569 0.115 13 0 "[ . 1 . ]"
2 3 DC 3.342 0.115 13 0 "[ . 1 . ]"
2 4 DA 2.717 0.081 19 0 "[ . 1 . ]"
2 5 DG 2.311 0.081 19 0 "[ . 1 . ]"
2 6 DA 4.840 0.169 5 0 "[ . 1 . ]"
2 7 DT 1.501 0.068 16 0 "[ . 1 . ]"
2 8 DC 4.301 0.251 17 0 "[ . 1 . ]"
2 9 DT 6.423 0.251 17 0 "[ . 1 . ]"
2 10 DC 5.456 0.138 19 0 "[ . 1 . ]"
2 11 DG 2.595 0.138 19 0 "[ . 1 . ]"
2 12 DC 0.895 0.039 13 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 H1' 1 1 DG H8 4.900 3.000 5.900 3.858 3.844 3.882 . 0 0 "[ . 1 . ]" 1
2 1 2 DC H1' 1 2 DC H6 3.600 3.100 4.100 3.714 3.695 3.727 . 0 0 "[ . 1 . ]" 1
3 1 3 DG H1' 1 3 DG H8 3.900 3.400 4.400 3.863 3.840 3.871 . 0 0 "[ . 1 . ]" 1
4 1 4 DA H1' 1 4 DA H8 4.500 3.000 5.200 3.878 3.865 3.884 . 0 0 "[ . 1 . ]" 1
5 1 5 DG H1' 1 5 DG H8 3.000 2.500 4.000 3.882 3.876 3.890 . 0 0 "[ . 1 . ]" 1
6 1 6 DA H1' 1 6 DA H8 3.700 3.200 4.200 3.875 3.866 3.884 . 0 0 "[ . 1 . ]" 1
7 1 7 DT H1' 1 7 DT H6 3.100 2.600 4.100 3.704 3.698 3.708 . 0 0 "[ . 1 . ]" 1
8 1 8 DC H1' 1 8 DC H6 3.000 . 4.000 3.732 3.691 3.741 . 0 0 "[ . 1 . ]" 1
9 1 9 DT H1' 1 9 DT H6 3.300 2.800 3.800 3.710 3.702 3.713 . 0 0 "[ . 1 . ]" 1
10 1 10 DG H1' 1 10 DG H8 3.900 3.300 4.500 3.833 3.829 3.839 . 0 0 "[ . 1 . ]" 1
11 1 11 DC H1' 1 11 DC H6 3.000 2.500 4.000 3.707 3.703 3.711 . 0 0 "[ . 1 . ]" 1
12 1 12 DG H1' 1 12 DG H8 3.700 3.200 4.200 3.822 3.739 3.872 . 0 0 "[ . 1 . ]" 1
13 2 1 DC H1' 2 1 DC H6 2.800 . 3.800 3.719 3.702 3.725 . 0 0 "[ . 1 . ]" 1
14 2 2 DG H1' 2 2 DG H8 3.900 3.400 4.400 3.854 3.840 3.873 . 0 0 "[ . 1 . ]" 1
15 2 3 DC H1' 2 3 DC H6 3.500 3.000 4.000 3.709 3.701 3.717 . 0 0 "[ . 1 . ]" 1
16 2 4 DA H1' 2 4 DA H8 4.100 3.600 4.600 3.881 3.874 3.890 . 0 0 "[ . 1 . ]" 1
17 2 5 DG H1' 2 5 DG H8 3.900 2.800 5.000 3.879 3.876 3.883 . 0 0 "[ . 1 . ]" 1
18 2 6 DA H1' 2 6 DA H8 3.900 3.100 4.700 3.877 3.857 3.884 . 0 0 "[ . 1 . ]" 1
19 2 7 DT H1' 2 7 DT H6 3.500 3.000 4.000 3.712 3.710 3.716 . 0 0 "[ . 1 . ]" 1
20 2 8 DC H1' 2 8 DC H6 3.000 . 4.000 3.702 3.698 3.709 . 0 0 "[ . 1 . ]" 1
21 2 9 DT H1' 2 9 DT H6 4.600 3.200 6.000 3.722 3.711 3.729 . 0 0 "[ . 1 . ]" 1
22 2 10 DC H1' 2 10 DC H6 3.300 2.800 3.800 3.730 3.724 3.734 . 0 0 "[ . 1 . ]" 1
23 2 11 DG H1' 2 11 DG H8 3.800 3.300 4.300 3.847 3.838 3.862 . 0 0 "[ . 1 . ]" 1
24 2 12 DC H1' 2 12 DC H6 3.300 2.800 3.800 3.706 3.697 3.719 . 0 0 "[ . 1 . ]" 1
25 1 1 DG H1' 1 2 DC H6 3.300 2.800 3.800 3.498 3.361 3.686 . 0 0 "[ . 1 . ]" 1
26 1 2 DC H1' 1 3 DG H8 3.900 3.400 4.400 3.942 3.754 4.215 . 0 0 "[ . 1 . ]" 1
27 1 3 DG H1' 1 4 DA H8 3.700 3.200 4.200 3.317 3.201 3.678 . 0 0 "[ . 1 . ]" 1
28 1 4 DA H1' 1 5 DG H8 3.000 2.500 3.500 3.057 2.963 3.214 . 0 0 "[ . 1 . ]" 1
29 1 5 DG H1' 1 6 DA H8 2.800 2.300 3.300 3.026 2.784 3.189 . 0 0 "[ . 1 . ]" 1
30 1 6 DA H1' 1 7 DT H6 3.200 2.700 3.700 3.662 3.520 3.718 0.018 10 0 "[ . 1 . ]" 1
31 1 7 DT H1' 1 8 DC H6 3.500 2.600 4.400 3.407 2.565 3.598 0.035 9 0 "[ . 1 . ]" 1
32 1 8 DC H1' 1 9 DT H6 4.900 3.600 6.200 3.626 3.569 3.900 0.031 5 0 "[ . 1 . ]" 1
33 1 9 DT H1' 1 10 DG H8 4.900 4.700 5.600 4.589 4.553 4.607 0.147 9 0 "[ . 1 . ]" 1
34 1 10 DG H1' 1 11 DC H6 4.100 3.100 5.100 3.110 3.049 3.205 0.051 3 0 "[ . 1 . ]" 1
35 1 11 DC H1' 1 12 DG H8 5.500 4.000 7.000 4.733 3.930 5.179 0.070 3 0 "[ . 1 . ]" 1
36 2 1 DC H1' 2 2 DG H8 4.000 3.000 5.000 4.127 3.106 4.894 . 0 0 "[ . 1 . ]" 1
37 2 2 DG H1' 2 3 DC H6 3.100 2.600 3.600 3.592 3.506 3.647 0.047 18 0 "[ . 1 . ]" 1
38 2 3 DC H1' 2 4 DA H8 3.900 3.400 4.400 3.419 3.363 3.520 0.037 3 0 "[ . 1 . ]" 1
39 2 4 DA H1' 2 5 DG H8 4.000 3.000 5.000 2.990 2.963 3.272 0.037 1 0 "[ . 1 . ]" 1
40 2 5 DG H1' 2 6 DA H8 2.700 2.200 3.200 2.872 2.727 3.026 . 0 0 "[ . 1 . ]" 1
41 2 6 DA H1' 2 7 DT H6 3.200 2.700 3.700 3.231 3.149 3.290 . 0 0 "[ . 1 . ]" 1
42 2 7 DT H1' 2 8 DC H6 2.900 2.400 3.900 3.417 3.340 3.564 . 0 0 "[ . 1 . ]" 1
43 2 8 DC H1' 2 9 DT H6 3.600 3.100 4.100 3.495 3.430 3.611 . 0 0 "[ . 1 . ]" 1
44 2 9 DT H1' 2 10 DC H6 4.300 4.000 4.900 3.933 3.898 3.983 0.102 11 0 "[ . 1 . ]" 1
45 2 10 DC H1' 2 11 DG H8 4.200 3.300 4.800 3.911 3.850 4.080 . 0 0 "[ . 1 . ]" 1
46 2 11 DG H1' 2 12 DC H6 4.000 3.000 5.000 3.617 3.419 3.803 . 0 0 "[ . 1 . ]" 1
47 1 2 DC H6 1 3 DG H8 5.000 4.000 6.000 4.798 4.338 5.807 . 0 0 "[ . 1 . ]" 1
48 1 4 DA H8 1 5 DG H8 5.000 4.000 6.000 4.840 4.485 5.021 . 0 0 "[ . 1 . ]" 1
49 1 5 DG H8 1 6 DA H8 5.000 4.000 6.000 4.887 4.793 5.033 . 0 0 "[ . 1 . ]" 1
50 1 6 DA H8 1 7 DT H6 4.600 3.500 5.700 5.635 5.501 5.719 0.019 6 0 "[ . 1 . ]" 1
51 1 7 DT H6 1 8 DC H6 4.500 3.500 5.500 4.941 4.806 5.163 . 0 0 "[ . 1 . ]" 1
52 1 8 DC H6 1 9 DT H6 4.100 3.100 5.100 4.574 4.369 4.920 . 0 0 "[ . 1 . ]" 1
53 1 9 DT H6 1 10 DG H8 5.200 4.200 6.200 5.019 4.541 5.310 . 0 0 "[ . 1 . ]" 1
54 1 10 DG H8 1 11 DC H6 5.000 4.000 6.000 5.053 4.859 5.210 . 0 0 "[ . 1 . ]" 1
55 2 2 DG H8 2 3 DC H6 5.200 4.200 6.200 5.524 4.990 5.892 . 0 0 "[ . 1 . ]" 1
56 2 4 DA H8 2 5 DG H8 5.500 4.000 6.500 4.724 4.454 4.910 . 0 0 "[ . 1 . ]" 1
57 2 5 DG H8 2 6 DA H8 5.000 4.000 6.000 4.761 4.645 4.869 . 0 0 "[ . 1 . ]" 1
58 2 6 DA H8 2 7 DT H6 4.100 3.200 5.500 5.517 5.404 5.544 0.044 1 0 "[ . 1 . ]" 1
59 2 7 DT H6 2 8 DC H6 4.500 3.500 5.500 5.360 5.078 5.491 . 0 0 "[ . 1 . ]" 1
60 2 10 DC H6 2 11 DG H8 5.000 4.300 6.000 4.903 4.640 5.462 . 0 0 "[ . 1 . ]" 1
61 2 11 DG H8 2 12 DC H6 5.000 4.000 6.000 5.133 4.965 5.360 . 0 0 "[ . 1 . ]" 1
62 1 7 DT H6 1 8 DC H5 3.300 2.800 4.300 3.766 3.596 3.851 . 0 0 "[ . 1 . ]" 1
63 1 10 DG H8 1 11 DC H5 3.600 2.600 4.600 3.415 3.148 3.719 . 0 0 "[ . 1 . ]" 1
64 2 2 DG H8 2 3 DC H5 3.800 2.800 4.800 3.847 3.367 4.277 . 0 0 "[ . 1 . ]" 1
65 2 7 DT H6 2 8 DC H5 3.300 2.800 4.300 3.937 3.774 4.135 . 0 0 "[ . 1 . ]" 1
66 2 9 DT H6 2 10 DC H5 3.600 2.600 4.600 4.191 3.968 4.330 . 0 0 "[ . 1 . ]" 1
67 2 11 DG H8 2 12 DC H5 3.800 2.800 4.800 3.631 3.249 4.056 . 0 0 "[ . 1 . ]" 1
68 1 6 DA H1' 1 6 DA H2 4.100 3.600 4.600 4.525 4.507 4.549 . 0 0 "[ . 1 . ]" 1
69 1 6 DA H2 1 7 DT H1' 3.500 3.000 4.500 4.412 4.236 4.513 0.013 8 0 "[ . 1 . ]" 1
70 1 6 DA H2 2 8 DC H1' 3.400 2.900 4.400 4.486 4.461 4.509 0.109 3 0 "[ . 1 . ]" 1
71 2 6 DA H1' 2 6 DA H2 4.100 3.600 4.600 4.493 4.473 4.519 . 0 0 "[ . 1 . ]" 1
72 1 8 DC H1' 2 6 DA H2 3.600 3.100 4.100 4.238 4.086 4.269 0.169 5 0 "[ . 1 . ]" 1
73 2 6 DA H2 2 7 DT H1' 3.500 3.000 4.500 4.144 4.013 4.355 . 0 0 "[ . 1 . ]" 1
74 1 1 DG H2' 1 1 DG H8 2.000 . 3.000 2.149 2.085 2.294 . 0 0 "[ . 1 . ]" 1
75 1 2 DC H2' 1 2 DC H6 2.000 . 2.500 2.025 1.886 2.114 . 0 0 "[ . 1 . ]" 1
76 1 3 DG H2' 1 3 DG H8 2.400 . 2.900 2.170 2.058 2.208 . 0 0 "[ . 1 . ]" 1
77 1 4 DA H2' 1 4 DA H8 2.200 . 2.700 2.251 2.166 2.301 . 0 0 "[ . 1 . ]" 1
78 1 5 DG H2' 1 5 DG H8 2.300 . 2.800 2.287 2.237 2.388 . 0 0 "[ . 1 . ]" 1
79 1 6 DA H2' 1 6 DA H8 2.200 . 2.700 2.282 2.230 2.348 . 0 0 "[ . 1 . ]" 1
80 1 7 DT H2' 1 7 DT H6 1.900 . 2.400 1.941 1.885 1.987 . 0 0 "[ . 1 . ]" 1
81 1 8 DC H2' 1 8 DC H6 2.000 . 3.000 2.008 1.922 2.477 . 0 0 "[ . 1 . ]" 1
82 1 9 DT H2' 1 9 DT H6 2.000 . 3.000 2.130 1.910 2.180 . 0 0 "[ . 1 . ]" 1
83 1 10 DG H2' 1 10 DG H8 2.000 . 3.000 2.038 2.015 2.085 . 0 0 "[ . 1 . ]" 1
84 1 11 DC H2' 1 11 DC H6 2.000 . 3.000 2.584 2.546 2.624 . 0 0 "[ . 1 . ]" 1
85 1 12 DG H2' 1 12 DG H8 2.000 . 3.000 2.090 2.032 2.198 . 0 0 "[ . 1 . ]" 1
86 2 1 DC H2' 2 1 DC H6 2.200 . 2.700 2.166 1.879 2.489 . 0 0 "[ . 1 . ]" 1
87 2 2 DG H2' 2 2 DG H8 2.000 . 3.000 2.121 2.048 2.250 . 0 0 "[ . 1 . ]" 1
88 2 3 DC H2' 2 3 DC H6 2.000 . 3.000 1.974 1.923 2.057 . 0 0 "[ . 1 . ]" 1
89 2 4 DA H2' 2 4 DA H8 2.000 . 2.500 2.241 2.193 2.322 . 0 0 "[ . 1 . ]" 1
90 2 5 DG H2' 2 5 DG H8 2.300 . 2.800 2.427 2.274 2.507 . 0 0 "[ . 1 . ]" 1
91 2 6 DA H2' 2 6 DA H8 2.000 . 3.000 2.491 2.374 2.540 . 0 0 "[ . 1 . ]" 1
92 2 7 DT H2' 2 7 DT H6 1.900 . 2.400 2.118 2.073 2.159 . 0 0 "[ . 1 . ]" 1
93 2 8 DC H2' 2 8 DC H6 2.000 . 3.000 1.897 1.884 1.917 . 0 0 "[ . 1 . ]" 1
94 2 9 DT H2' 2 9 DT H6 2.000 . 3.000 2.015 1.941 2.056 . 0 0 "[ . 1 . ]" 1
95 2 10 DC H2' 2 10 DC H6 2.000 . 3.000 2.127 2.031 2.190 . 0 0 "[ . 1 . ]" 1
96 2 11 DG H2' 2 11 DG H8 2.000 . 3.000 2.086 2.042 2.164 . 0 0 "[ . 1 . ]" 1
97 2 12 DC H2' 2 12 DC H6 2.300 . 2.800 1.910 1.863 1.990 . 0 0 "[ . 1 . ]" 1
98 1 1 DG H2'' 1 1 DG H8 3.000 . 4.000 3.550 3.422 3.690 . 0 0 "[ . 1 . ]" 1
99 1 2 DC H2'' 1 2 DC H6 4.000 . 5.000 3.523 3.358 3.613 . 0 0 "[ . 1 . ]" 1
100 1 3 DG H2'' 1 3 DG H8 4.900 2.900 5.900 3.555 3.468 3.678 . 0 0 "[ . 1 . ]" 1
101 1 4 DA H2'' 1 4 DA H8 3.300 . 4.300 3.697 3.571 3.749 . 0 0 "[ . 1 . ]" 1
102 1 5 DG H2'' 1 5 DG H8 4.500 3.000 5.000 3.706 3.659 3.782 . 0 0 "[ . 1 . ]" 1
103 1 6 DA H2'' 1 6 DA H8 4.400 2.600 5.200 3.750 3.706 3.824 . 0 0 "[ . 1 . ]" 1
104 1 7 DT H2'' 1 7 DT H6 3.500 2.200 4.500 3.421 3.374 3.480 . 0 0 "[ . 1 . ]" 1
105 1 8 DC H2'' 1 8 DC H6 3.000 . 4.000 3.463 3.361 3.906 . 0 0 "[ . 1 . ]" 1
106 1 9 DT H2'' 1 9 DT H6 2.800 . 3.800 3.630 3.329 3.675 . 0 0 "[ . 1 . ]" 1
107 1 10 DG H2'' 1 10 DG H8 3.000 . 4.000 3.313 3.286 3.335 . 0 0 "[ . 1 . ]" 1
108 1 11 DC H2'' 1 11 DC H6 3.000 . 4.000 3.980 3.954 4.008 0.008 11 0 "[ . 1 . ]" 1
109 1 12 DG H2'' 1 12 DG H8 3.000 . 4.000 3.371 3.052 3.592 . 0 0 "[ . 1 . ]" 1
110 2 1 DC H2'' 2 1 DC H6 5.000 3.000 6.000 3.681 3.375 3.910 . 0 0 "[ . 1 . ]" 1
111 2 2 DG H2'' 2 2 DG H8 3.000 . 4.000 3.595 3.511 3.749 . 0 0 "[ . 1 . ]" 1
112 2 3 DC H2'' 2 3 DC H6 3.100 2.100 4.100 3.526 3.466 3.607 . 0 0 "[ . 1 . ]" 1
113 2 4 DA H2'' 2 4 DA H8 4.600 3.000 5.200 3.642 3.567 3.739 . 0 0 "[ . 1 . ]" 1
114 2 5 DG H2'' 2 5 DG H8 3.000 . 4.000 3.882 3.698 3.941 . 0 0 "[ . 1 . ]" 1
115 2 6 DA H2'' 2 6 DA H8 4.500 3.300 5.100 3.933 3.866 3.976 . 0 0 "[ . 1 . ]" 1
116 2 7 DT H2'' 2 7 DT H6 3.600 2.300 4.300 3.593 3.545 3.633 . 0 0 "[ . 1 . ]" 1
117 2 8 DC H2'' 2 8 DC H6 3.000 . 4.000 3.455 3.425 3.471 . 0 0 "[ . 1 . ]" 1
118 2 9 DT H2'' 2 9 DT H6 2.400 . 3.900 3.440 3.339 3.490 . 0 0 "[ . 1 . ]" 1
119 2 10 DC H2'' 2 10 DC H6 3.200 2.200 4.200 3.626 3.550 3.664 . 0 0 "[ . 1 . ]" 1
120 2 11 DG H2'' 2 11 DG H8 3.000 . 4.000 3.502 3.464 3.611 . 0 0 "[ . 1 . ]" 1
121 2 12 DC H2'' 2 12 DC H6 3.000 . 4.000 3.351 3.272 3.462 . 0 0 "[ . 1 . ]" 1
122 1 1 DG H2' 1 2 DC H6 3.900 2.900 4.900 4.176 4.090 4.323 . 0 0 "[ . 1 . ]" 1
123 1 2 DC H2' 1 3 DG H8 4.400 2.900 5.000 3.188 2.901 4.006 . 0 0 "[ . 1 . ]" 1
124 1 3 DG H2' 1 4 DA H8 3.000 . 4.000 3.383 2.655 3.622 . 0 0 "[ . 1 . ]" 1
125 1 4 DA H2' 1 5 DG H8 4.600 2.700 5.500 3.550 3.494 3.610 . 0 0 "[ . 1 . ]" 1
126 1 5 DG H2' 1 6 DA H8 3.000 . 4.000 3.825 3.722 4.007 0.007 8 0 "[ . 1 . ]" 1
127 1 6 DA H2' 1 7 DT H6 3.200 2.300 4.100 3.995 3.891 4.073 . 0 0 "[ . 1 . ]" 1
128 1 7 DT H2' 1 8 DC H6 3.000 . 4.000 3.830 3.580 3.947 . 0 0 "[ . 1 . ]" 1
129 1 8 DC H2' 1 9 DT H6 3.000 . 4.000 3.346 2.755 3.621 . 0 0 "[ . 1 . ]" 1
130 1 9 DT H2' 1 10 DG H8 3.200 2.200 4.200 3.436 2.940 3.944 . 0 0 "[ . 1 . ]" 1
131 1 10 DG H2' 1 11 DC H6 3.000 . 4.000 3.939 3.858 4.024 0.024 3 0 "[ . 1 . ]" 1
132 1 11 DC H2' 1 12 DG H8 3.300 2.300 4.000 3.628 3.059 4.006 0.006 14 0 "[ . 1 . ]" 1
133 2 1 DC H2' 2 2 DG H8 3.800 . 4.800 3.567 2.833 4.394 . 0 0 "[ . 1 . ]" 1
134 2 2 DG H2' 2 3 DC H6 3.000 . 4.000 3.933 3.638 4.016 0.016 18 0 "[ . 1 . ]" 1
135 2 3 DC H2' 2 4 DA H8 4.000 . 4.500 3.119 2.940 3.592 . 0 0 "[ . 1 . ]" 1
136 2 4 DA H2' 2 5 DG H8 3.000 . 4.000 3.611 3.479 3.721 . 0 0 "[ . 1 . ]" 1
137 2 5 DG H2' 2 6 DA H8 3.000 . 4.000 3.410 3.326 3.528 . 0 0 "[ . 1 . ]" 1
138 2 6 DA H2' 2 7 DT H6 3.000 2.200 3.800 3.655 3.597 3.684 . 0 0 "[ . 1 . ]" 1
139 2 7 DT H2' 2 8 DC H6 3.000 . 4.000 3.891 3.704 3.965 . 0 0 "[ . 1 . ]" 1
140 2 8 DC H2' 2 9 DT H6 2.400 . 3.400 2.957 2.880 3.203 . 0 0 "[ . 1 . ]" 1
141 2 9 DT H2' 2 10 DC H6 3.100 2.100 4.100 4.186 4.141 4.210 0.110 19 0 "[ . 1 . ]" 1
142 2 10 DC H2' 2 11 DG H8 3.200 2.200 4.200 3.156 2.974 3.612 . 0 0 "[ . 1 . ]" 1
143 2 11 DG H2' 2 12 DC H6 3.000 . 3.700 3.718 3.704 3.736 0.036 15 0 "[ . 1 . ]" 1
144 1 1 DG H2'' 1 2 DC H6 2.700 . 3.200 2.439 2.356 2.592 . 0 0 "[ . 1 . ]" 1
145 1 2 DC H2'' 1 3 DG H8 2.900 . 3.400 2.057 1.951 2.422 . 0 0 "[ . 1 . ]" 1
146 1 3 DG H2'' 1 4 DA H8 3.000 . 4.000 2.179 1.976 2.321 0.024 15 0 "[ . 1 . ]" 1
147 1 4 DA H2'' 1 5 DG H8 3.100 . 3.700 2.158 2.078 2.313 . 0 0 "[ . 1 . ]" 1
148 1 5 DG H2'' 1 6 DA H8 2.500 . 3.000 2.497 2.339 2.723 . 0 0 "[ . 1 . ]" 1
149 1 6 DA H2'' 1 7 DT H6 2.100 . 2.800 2.457 2.344 2.526 . 0 0 "[ . 1 . ]" 1
150 1 7 DT H2'' 1 8 DC H6 3.000 . 4.000 2.441 1.964 2.600 0.036 9 0 "[ . 1 . ]" 1
151 1 8 DC H2'' 1 9 DT H6 2.300 . 3.300 2.117 1.994 2.242 . 0 0 "[ . 1 . ]" 1
152 1 9 DT H2'' 1 10 DG H8 2.900 . 3.400 2.741 2.639 2.991 . 0 0 "[ . 1 . ]" 1
153 1 10 DG H2'' 1 11 DC H6 3.000 . 4.000 2.231 2.177 2.320 . 0 0 "[ . 1 . ]" 1
154 1 11 DC H2'' 1 12 DG H8 2.800 2.100 3.500 2.851 2.484 3.216 . 0 0 "[ . 1 . ]" 1
155 2 1 DC H2'' 2 2 DG H8 3.000 . 3.500 2.458 2.031 3.097 . 0 0 "[ . 1 . ]" 1
156 2 2 DG H2'' 2 3 DC H6 2.600 2.100 3.100 2.313 2.179 2.374 . 0 0 "[ . 1 . ]" 1
157 2 3 DC H2'' 2 4 DA H8 2.900 . 3.400 1.981 1.909 2.246 . 0 0 "[ . 1 . ]" 1
158 2 4 DA H2'' 2 5 DG H8 2.900 . 3.400 2.222 2.127 2.333 . 0 0 "[ . 1 . ]" 1
159 2 5 DG H2'' 2 6 DA H8 3.000 . 4.000 2.203 2.082 2.340 . 0 0 "[ . 1 . ]" 1
160 2 6 DA H2'' 2 7 DT H6 2.200 . 2.700 2.070 2.043 2.114 . 0 0 "[ . 1 . ]" 1
161 2 7 DT H2'' 2 8 DC H6 3.000 . 4.000 2.352 2.272 2.595 . 0 0 "[ . 1 . ]" 1
162 2 8 DC H2'' 2 9 DT H6 2.700 . 3.200 1.980 1.946 2.052 . 0 0 "[ . 1 . ]" 1
163 2 9 DT H2'' 2 10 DC H6 2.400 . 2.900 2.510 2.467 2.534 . 0 0 "[ . 1 . ]" 1
164 2 10 DC H2'' 2 11 DG H8 3.000 . 3.500 2.004 1.976 2.101 0.024 5 0 "[ . 1 . ]" 1
165 2 11 DG H2'' 2 12 DC H6 3.000 . 4.000 2.147 2.080 2.219 . 0 0 "[ . 1 . ]" 1
166 1 1 DG H3' 1 1 DG H8 6.000 3.000 6.000 4.293 4.218 4.378 . 0 0 "[ . 1 . ]" 1
167 1 2 DC H3' 1 2 DC H6 3.200 2.700 4.200 3.907 3.854 4.019 . 0 0 "[ . 1 . ]" 1
168 1 3 DG H3' 1 3 DG H8 4.000 2.900 4.600 4.312 4.079 4.396 . 0 0 "[ . 1 . ]" 1
169 1 4 DA H3' 1 4 DA H8 5.100 3.000 5.700 4.252 4.204 4.302 . 0 0 "[ . 1 . ]" 1
170 1 5 DG H3' 1 5 DG H8 5.700 3.000 6.400 4.366 4.329 4.433 . 0 0 "[ . 1 . ]" 1
171 1 6 DA H3' 1 6 DA H8 4.000 . 5.000 4.190 4.080 4.270 . 0 0 "[ . 1 . ]" 1
172 1 7 DT H3' 1 7 DT H6 3.600 3.100 4.600 3.941 3.900 3.980 . 0 0 "[ . 1 . ]" 1
173 1 8 DC H3' 1 8 DC H6 3.000 2.500 4.000 4.007 3.898 4.058 0.058 17 0 "[ . 1 . ]" 1
174 1 9 DT H3' 1 9 DT H6 4.300 3.600 5.000 3.831 3.685 4.031 . 0 0 "[ . 1 . ]" 1
175 1 10 DG H3' 1 10 DG H8 3.900 3.000 4.400 4.314 4.270 4.393 . 0 0 "[ . 1 . ]" 1
176 1 11 DC H3' 1 11 DC H6 3.000 . 4.000 4.061 4.031 4.135 0.135 3 0 "[ . 1 . ]" 1
177 1 12 DG H3' 1 12 DG H8 4.600 3.800 5.100 4.345 4.291 4.456 . 0 0 "[ . 1 . ]" 1
178 2 1 DC H3' 2 1 DC H6 3.200 2.700 4.200 3.773 3.610 4.151 . 0 0 "[ . 1 . ]" 1
179 2 2 DG H3' 2 2 DG H8 3.900 2.700 4.500 4.099 4.038 4.152 . 0 0 "[ . 1 . ]" 1
180 2 3 DC H3' 2 3 DC H6 3.000 . 4.000 3.704 3.646 3.887 . 0 0 "[ . 1 . ]" 1
181 2 4 DA H3' 2 4 DA H8 4.700 3.200 5.200 4.328 4.262 4.350 . 0 0 "[ . 1 . ]" 1
182 2 5 DG H3' 2 5 DG H8 5.000 3.000 6.100 4.253 4.194 4.324 . 0 0 "[ . 1 . ]" 1
183 2 6 DA H3' 2 6 DA H8 3.800 3.100 4.300 4.276 4.063 4.319 0.019 18 0 "[ . 1 . ]" 1
184 2 7 DT H3' 2 7 DT H6 3.100 2.600 4.100 4.011 3.973 4.038 . 0 0 "[ . 1 . ]" 1
185 2 8 DC H3' 2 8 DC H6 3.100 2.600 4.100 3.698 3.644 3.806 . 0 0 "[ . 1 . ]" 1
186 2 9 DT H3' 2 9 DT H6 3.100 2.600 4.100 4.085 4.043 4.108 0.008 11 0 "[ . 1 . ]" 1
187 2 10 DC H3' 2 10 DC H6 3.100 2.600 4.100 3.911 3.801 4.021 . 0 0 "[ . 1 . ]" 1
188 2 11 DG H3' 2 11 DG H8 5.200 3.000 5.800 4.220 4.024 4.368 . 0 0 "[ . 1 . ]" 1
189 2 12 DC H3' 2 12 DC H6 3.200 2.700 4.200 4.015 3.984 4.046 . 0 0 "[ . 1 . ]" 1
190 1 1 DG H3' 1 2 DC H6 5.000 4.000 6.000 4.614 4.473 4.832 . 0 0 "[ . 1 . ]" 1
191 1 2 DC H3' 1 3 DG H8 4.400 3.900 5.400 4.292 4.148 4.358 . 0 0 "[ . 1 . ]" 1
192 1 3 DG H3' 1 4 DA H8 5.000 4.000 6.000 4.844 4.393 5.021 . 0 0 "[ . 1 . ]" 1
193 1 4 DA H3' 1 5 DG H8 5.000 4.000 6.000 4.858 4.771 5.028 . 0 0 "[ . 1 . ]" 1
194 1 5 DG H3' 1 6 DA H8 5.000 4.000 6.000 5.167 4.907 5.400 . 0 0 "[ . 1 . ]" 1
195 1 6 DA H3' 1 7 DT H6 4.000 3.400 5.200 5.019 4.867 5.092 . 0 0 "[ . 1 . ]" 1
196 1 7 DT H3' 1 8 DC H6 5.000 4.000 6.000 5.120 4.495 5.288 . 0 0 "[ . 1 . ]" 1
197 1 8 DC H3' 1 9 DT H6 5.000 4.000 6.000 4.713 4.521 4.822 . 0 0 "[ . 1 . ]" 1
198 1 9 DT H3' 1 10 DG H8 4.300 3.100 5.500 4.924 4.501 5.514 0.014 9 0 "[ . 1 . ]" 1
199 1 10 DG H3' 1 11 DC H6 5.000 4.000 6.000 4.629 4.564 4.703 . 0 0 "[ . 1 . ]" 1
200 1 11 DC H3' 1 12 DG H8 4.500 4.000 5.000 4.962 4.592 5.111 0.111 3 0 "[ . 1 . ]" 1
201 2 1 DC H3' 2 2 DG H8 4.800 3.700 5.900 4.763 4.436 5.164 . 0 0 "[ . 1 . ]" 1
202 2 2 DG H3' 2 3 DC H6 5.000 4.000 6.000 4.757 4.670 4.881 . 0 0 "[ . 1 . ]" 1
203 2 3 DC H3' 2 4 DA H8 5.000 4.000 6.000 4.579 4.432 4.938 . 0 0 "[ . 1 . ]" 1
204 2 4 DA H3' 2 5 DG H8 5.000 4.000 6.000 4.925 4.833 5.036 . 0 0 "[ . 1 . ]" 1
205 2 5 DG H3' 2 6 DA H8 5.000 4.000 6.000 4.929 4.787 5.071 . 0 0 "[ . 1 . ]" 1
206 2 6 DA H3' 2 7 DT H6 4.500 3.800 5.200 4.659 4.617 4.737 . 0 0 "[ . 1 . ]" 1
207 2 7 DT H3' 2 8 DC H6 5.000 4.000 6.000 4.930 4.836 5.265 . 0 0 "[ . 1 . ]" 1
208 2 8 DC H3' 2 9 DT H6 3.900 3.400 4.400 4.534 4.495 4.651 0.251 17 0 "[ . 1 . ]" 1
209 2 9 DT H3' 2 10 DC H6 5.000 4.000 6.000 4.712 4.560 4.746 . 0 0 "[ . 1 . ]" 1
210 2 10 DC H3' 2 11 DG H8 4.100 3.600 4.300 4.340 4.312 4.359 0.059 13 0 "[ . 1 . ]" 1
211 2 11 DG H3' 2 12 DC H6 5.000 4.000 6.000 4.576 4.489 4.655 . 0 0 "[ . 1 . ]" 1
212 1 1 DG H1' 1 2 DC H5 4.600 3.700 5.500 3.801 3.689 3.933 0.011 5 0 "[ . 1 . ]" 1
213 1 1 DG H2' 1 2 DC H5 3.000 . 4.000 3.160 3.047 3.290 . 0 0 "[ . 1 . ]" 1
214 1 1 DG H3' 1 2 DC H5 5.000 4.000 6.000 4.712 4.631 4.886 . 0 0 "[ . 1 . ]" 1
215 1 2 DC H2' 1 2 DC H5 2.900 . 4.400 4.238 4.197 4.288 . 0 0 "[ . 1 . ]" 1
216 1 2 DC H2'' 1 2 DC H5 4.000 2.500 5.500 5.502 5.412 5.550 0.050 10 0 "[ . 1 . ]" 1
217 1 7 DT H1' 1 8 DC H5 4.900 3.800 6.000 4.241 3.735 4.438 0.065 9 0 "[ . 1 . ]" 1
218 1 7 DT H3' 1 8 DC H5 5.000 4.000 6.000 5.551 4.679 5.806 . 0 0 "[ . 1 . ]" 1
219 1 10 DG H1' 1 11 DC H5 4.900 3.800 6.000 3.683 3.656 3.714 0.144 13 0 "[ . 1 . ]" 1
220 1 11 DC H2' 1 11 DC H5 3.600 2.600 4.600 4.550 4.511 4.576 . 0 0 "[ . 1 . ]" 1
221 2 2 DG H1' 2 3 DC H5 4.900 3.800 6.000 3.833 3.753 4.055 0.047 18 0 "[ . 1 . ]" 1
222 2 3 DC H2' 2 3 DC H5 4.600 3.600 5.600 4.213 4.175 4.261 . 0 0 "[ . 1 . ]" 1
223 2 7 DT H1' 2 8 DC H5 4.900 3.800 6.000 3.941 3.790 4.435 0.010 19 0 "[ . 1 . ]" 1
224 2 7 DT H3' 2 8 DC H5 5.000 4.000 6.000 5.060 4.807 5.815 . 0 0 "[ . 1 . ]" 1
225 2 9 DT H1' 2 10 DC H5 4.200 3.400 5.000 4.041 3.938 4.188 . 0 0 "[ . 1 . ]" 1
226 2 9 DT H2' 2 10 DC H5 4.200 3.300 5.000 3.258 3.209 3.348 0.091 19 0 "[ . 1 . ]" 1
227 2 9 DT H2'' 2 10 DC H5 2.500 . 3.500 2.409 2.354 2.526 . 0 0 "[ . 1 . ]" 1
228 2 11 DG H1' 2 12 DC H5 4.900 3.300 6.000 4.245 3.948 4.478 . 0 0 "[ . 1 . ]" 1
229 2 12 DC H2' 2 12 DC H5 4.700 3.800 5.600 4.232 4.214 4.263 . 0 0 "[ . 1 . ]" 1
230 1 2 DC H1' 1 3 DG H5' 2.700 . 3.700 3.073 2.906 3.377 . 0 0 "[ . 1 . ]" 1
231 1 3 DG H1' 1 4 DA H5' 3.000 . 3.500 2.110 2.041 2.448 . 0 0 "[ . 1 . ]" 1
232 1 4 DA H1' 1 5 DG H5' 2.900 . 3.400 2.341 2.285 2.368 . 0 0 "[ . 1 . ]" 1
233 1 5 DG H1' 1 6 DA H5' 2.700 . 3.200 2.429 2.259 2.605 . 0 0 "[ . 1 . ]" 1
234 1 6 DA H1' 1 7 DT H5' 2.900 . 3.400 2.436 2.408 2.530 . 0 0 "[ . 1 . ]" 1
235 1 9 DT H1' 1 10 DG H5' 2.500 . 3.000 2.947 2.516 3.037 0.037 5 0 "[ . 1 . ]" 1
236 1 10 DG H1' 1 11 DC H5' 2.900 . 3.400 3.431 3.409 3.456 0.056 9 0 "[ . 1 . ]" 1
237 1 11 DC H1' 1 12 DG H5' 2.600 . 3.100 2.697 2.185 3.110 0.010 6 0 "[ . 1 . ]" 1
238 2 1 DC H1' 2 2 DG H5' 2.900 . 3.400 2.603 2.241 2.698 . 0 0 "[ . 1 . ]" 1
239 2 2 DG H1' 2 3 DC H5' 3.000 . 3.500 2.560 2.482 2.655 . 0 0 "[ . 1 . ]" 1
240 2 3 DC H1' 2 4 DA H5' 2.500 . 3.000 2.701 2.427 2.824 . 0 0 "[ . 1 . ]" 1
241 2 4 DA H1' 2 5 DG H5' 2.700 . 3.200 2.216 2.169 2.290 . 0 0 "[ . 1 . ]" 1
242 2 5 DG H1' 2 6 DA H5' 2.800 . 3.300 2.183 2.098 2.231 . 0 0 "[ . 1 . ]" 1
243 2 6 DA H1' 2 7 DT H5' 2.900 . 3.400 2.472 2.386 2.542 . 0 0 "[ . 1 . ]" 1
244 2 7 DT H1' 2 8 DC H5' 3.000 . 3.500 2.116 2.006 2.235 . 0 0 "[ . 1 . ]" 1
245 2 10 DC H1' 2 11 DG H5' 2.500 . 3.000 2.750 2.596 2.887 . 0 0 "[ . 1 . ]" 1
246 2 11 DG H1' 2 12 DC H5' 2.700 . 2.900 2.929 2.897 2.939 0.039 13 0 "[ . 1 . ]" 1
247 1 3 DG H1' 1 4 DA H5'' 3.700 3.200 4.200 3.832 3.733 4.197 . 0 0 "[ . 1 . ]" 1
248 1 4 DA H1' 1 5 DG H5'' 3.000 . 4.000 4.065 4.030 4.077 0.077 12 0 "[ . 1 . ]" 1
249 1 5 DG H1' 1 6 DA H5'' 3.200 . 4.200 4.007 3.860 4.200 . 16 0 "[ . 1 . ]" 1
250 1 6 DA H1' 1 7 DT H5'' 3.200 . 4.200 4.204 4.180 4.274 0.074 9 0 "[ . 1 . ]" 1
251 1 7 DT H1' 1 8 DC H5'' 3.000 . 4.000 4.019 4.002 4.035 0.035 18 0 "[ . 1 . ]" 1
252 1 8 DC H1' 1 9 DT H5'' 3.200 . 4.200 3.745 3.619 4.037 . 0 0 "[ . 1 . ]" 1
253 1 9 DT H1' 1 10 DG H5'' 5.000 . 5.000 4.683 4.217 4.801 . 0 0 "[ . 1 . ]" 1
254 2 1 DC H1' 2 2 DG H5'' 3.800 2.300 4.300 4.266 3.848 4.351 0.051 4 0 "[ . 1 . ]" 1
255 2 3 DC H1' 2 4 DA H5'' 4.500 3.100 5.200 4.463 4.181 4.589 . 0 0 "[ . 1 . ]" 1
256 2 4 DA H1' 2 5 DG H5'' 3.000 . 4.000 3.934 3.863 4.046 0.046 9 0 "[ . 1 . ]" 1
257 2 5 DG H1' 2 6 DA H5'' 3.300 2.800 4.300 3.864 3.748 3.931 . 0 0 "[ . 1 . ]" 1
258 2 6 DA H1' 2 7 DT H5'' 3.300 2.800 4.300 4.244 4.153 4.310 0.010 16 0 "[ . 1 . ]" 1
259 2 8 DC H1' 2 9 DT H5'' 3.300 2.800 4.300 4.140 4.009 4.363 0.063 15 0 "[ . 1 . ]" 1
260 1 2 DC H2' 1 3 DG H5' 4.000 2.500 5.000 4.834 4.679 5.060 0.060 15 0 "[ . 1 . ]" 1
261 1 3 DG H2' 1 4 DA H5' 3.500 3.000 4.500 4.500 4.231 4.537 0.037 6 0 "[ . 1 . ]" 1
262 1 4 DA H2' 1 5 DG H5' 4.400 2.600 5.300 4.624 4.551 4.668 . 0 0 "[ . 1 . ]" 1
263 1 6 DA H2' 1 7 DT H5' 3.000 . 4.500 4.541 4.531 4.551 0.051 10 0 "[ . 1 . ]" 1
264 1 8 DC H2' 1 9 DT H5' 3.000 . 4.500 4.297 4.157 4.408 . 0 0 "[ . 1 . ]" 1
265 1 9 DT H2' 1 10 DG H5' 3.000 . 4.500 4.530 4.430 4.551 0.051 1 0 "[ . 1 . ]" 1
266 1 11 DC H2' 1 12 DG H5' 3.000 . 4.200 4.287 4.249 4.319 0.119 15 0 "[ . 1 . ]" 1
267 2 2 DG H2' 2 3 DC H5' 3.000 . 4.500 4.595 4.559 4.615 0.115 13 0 "[ . 1 . ]" 1
268 2 3 DC H2' 2 4 DA H5' 3.000 . 4.500 4.541 4.529 4.559 0.059 3 0 "[ . 1 . ]" 1
269 2 4 DA H2' 2 5 DG H5' 3.000 . 4.500 4.560 4.515 4.581 0.081 19 0 "[ . 1 . ]" 1
270 2 5 DG H2' 2 6 DA H5' 3.000 . 4.500 4.535 4.522 4.560 0.060 9 0 "[ . 1 . ]" 1
271 2 6 DA H2' 2 7 DT H5' 3.000 . 4.500 4.553 4.539 4.568 0.068 16 0 "[ . 1 . ]" 1
272 2 8 DC H2' 2 9 DT H5' 3.000 . 4.500 4.314 4.162 4.434 . 0 0 "[ . 1 . ]" 1
273 2 10 DC H2' 2 11 DG H5' 3.000 . 4.500 4.542 4.511 4.638 0.138 19 0 "[ . 1 . ]" 1
274 1 2 DC H2'' 1 3 DG H5' 4.000 . 4.000 3.335 3.122 3.728 . 0 0 "[ . 1 . ]" 1
275 1 3 DG H2'' 1 4 DA H5' 3.100 2.100 3.600 3.158 2.737 3.230 . 0 0 "[ . 1 . ]" 1
276 1 4 DA H2'' 1 5 DG H5' 2.800 2.300 3.300 3.281 3.213 3.311 0.011 19 0 "[ . 1 . ]" 1
277 1 6 DA H2'' 1 7 DT H5' 3.300 2.300 3.800 3.208 3.180 3.249 . 0 0 "[ . 1 . ]" 1
278 1 8 DC H2'' 1 9 DT H5' 4.000 . 4.000 2.795 2.556 2.951 . 0 0 "[ . 1 . ]" 1
279 1 9 DT H2'' 1 10 DG H5' 4.000 . 4.000 2.894 2.751 2.980 . 0 0 "[ . 1 . ]" 1
280 1 11 DC H2'' 1 12 DG H5' 3.000 . 4.000 2.643 2.523 2.797 . 0 0 "[ . 1 . ]" 1
281 2 2 DG H2'' 2 3 DC H5' 3.200 2.200 3.700 3.151 3.066 3.222 . 0 0 "[ . 1 . ]" 1
282 2 3 DC H2'' 2 4 DA H5' 3.000 . 3.500 3.077 3.047 3.126 . 0 0 "[ . 1 . ]" 1
283 2 4 DA H2'' 2 5 DG H5' 3.000 . 3.500 3.228 3.152 3.247 . 0 0 "[ . 1 . ]" 1
284 2 5 DG H2'' 2 6 DA H5' 4.000 . 4.000 3.147 3.118 3.226 . 0 0 "[ . 1 . ]" 1
285 2 6 DA H2'' 2 7 DT H5' 3.200 2.200 3.700 3.202 3.177 3.223 . 0 0 "[ . 1 . ]" 1
286 2 8 DC H2'' 2 9 DT H5' 4.000 . 4.000 2.843 2.673 2.980 . 0 0 "[ . 1 . ]" 1
287 2 10 DC H2'' 2 11 DG H5' 4.000 . 4.000 3.009 2.977 3.138 . 0 0 "[ . 1 . ]" 1
288 1 6 DA H2'' 1 7 DT H2' 3.700 2.400 5.000 4.048 3.932 4.096 . 0 0 "[ . 1 . ]" 1
289 2 6 DA H2'' 2 7 DT H2' 3.700 2.400 5.000 3.941 3.838 3.985 . 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 60
_Distance_constraint_stats_list.Viol_count 259
_Distance_constraint_stats_list.Viol_total 156.807
_Distance_constraint_stats_list.Viol_max 0.091
_Distance_constraint_stats_list.Viol_rms 0.0167
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0072
_Distance_constraint_stats_list.Viol_average_violations_only 0.0319
_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 2 DC 0.099 0.024 4 0 "[ . 1 . ]"
1 3 DG 0.638 0.054 8 0 "[ . 1 . ]"
1 4 DA 0.174 0.020 5 0 "[ . 1 . ]"
1 5 DG 1.590 0.070 16 0 "[ . 1 . ]"
1 6 DA 0.405 0.038 15 0 "[ . 1 . ]"
1 7 DT 1.443 0.084 10 0 "[ . 1 . ]"
1 8 DC 1.422 0.091 8 0 "[ . 1 . ]"
1 9 DT 1.790 0.091 8 0 "[ . 1 . ]"
1 10 DG 1.308 0.066 15 0 "[ . 1 . ]"
1 11 DC 0.709 0.055 18 0 "[ . 1 . ]"
2 2 DG 1.422 0.055 18 0 "[ . 1 . ]"
2 3 DC 0.109 0.040 9 0 "[ . 1 . ]"
2 4 DA 0.452 0.035 10 0 "[ . 1 . ]"
2 5 DG 1.633 0.084 10 0 "[ . 1 . ]"
2 6 DA 0.100 0.032 9 0 "[ . 1 . ]"
2 7 DT 0.685 0.038 15 0 "[ . 1 . ]"
2 8 DC 0.855 0.055 5 0 "[ . 1 . ]"
2 9 DT 1.551 0.070 16 0 "[ . 1 . ]"
2 10 DC 0.000 0.000 . 0 "[ . 1 . ]"
2 11 DG 0.120 0.024 4 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 3 DG H1 2 11 DG H1 4.200 3.200 4.200 4.033 3.830 4.221 0.021 6 0 "[ . 1 . ]" 2
2 1 3 DG H1 2 9 DT H3 4.200 3.200 4.200 4.232 4.202 4.254 0.054 8 0 "[ . 1 . ]" 2
3 1 5 DG H1 2 9 DT H3 4.200 3.200 4.200 3.189 3.130 3.472 0.070 16 0 "[ . 1 . ]" 2
4 1 5 DG H1 2 7 DT H3 4.200 3.200 4.200 4.032 3.820 4.238 0.038 17 0 "[ . 1 . ]" 2
5 1 7 DT H3 2 5 DG H1 4.200 3.200 4.200 4.263 4.216 4.284 0.084 10 0 "[ . 1 . ]" 2
6 1 9 DT H3 2 5 DG H1 4.200 3.200 4.200 3.707 3.179 3.920 0.021 9 0 "[ . 1 . ]" 2
7 1 9 DT H3 1 10 DG H1 4.200 3.200 4.200 4.055 3.654 4.266 0.066 15 0 "[ . 1 . ]" 2
8 1 10 DG H1 2 2 DG H1 4.200 3.200 4.200 4.238 4.220 4.254 0.054 1 0 "[ . 1 . ]" 2
9 1 8 DC H41 1 9 DT H3 4.000 3.000 5.000 4.994 3.668 5.091 0.091 8 0 "[ . 1 . ]" 2
10 1 8 DC H42 1 9 DT H3 5.000 4.000 6.000 5.584 4.724 5.760 . 0 0 "[ . 1 . ]" 2
11 1 9 DT H3 2 3 DC H41 4.000 3.000 5.000 4.478 3.996 4.841 . 0 0 "[ . 1 . ]" 2
12 1 9 DT H3 2 3 DC H42 5.000 4.000 6.000 5.704 5.230 6.040 0.040 9 0 "[ . 1 . ]" 2
13 1 9 DT H3 2 4 DA H61 2.500 . 2.500 2.356 2.150 2.458 . 0 0 "[ . 1 . ]" 2
14 1 9 DT H3 2 4 DA H62 4.000 3.000 4.000 3.834 3.648 3.930 . 0 0 "[ . 1 . ]" 2
15 1 9 DT H3 2 4 DA H2 3.000 . 3.000 2.758 2.694 2.927 . 0 0 "[ . 1 . ]" 2
16 1 4 DA H2 2 9 DT H3 3.000 . 3.000 2.983 2.742 3.020 0.020 5 0 "[ . 1 . ]" 2
17 1 4 DA H61 2 9 DT H3 2.500 . 2.500 2.143 2.067 2.503 0.003 15 0 "[ . 1 . ]" 2
18 1 4 DA H62 2 9 DT H3 4.000 3.000 4.000 3.667 3.594 4.003 0.003 15 0 "[ . 1 . ]" 2
19 2 8 DC H41 2 9 DT H3 4.000 3.000 5.000 4.094 3.913 4.773 . 0 0 "[ . 1 . ]" 2
20 2 8 DC H42 2 9 DT H3 5.000 4.000 6.000 4.780 4.548 5.614 . 0 0 "[ . 1 . ]" 2
21 2 9 DT H3 2 10 DC H41 4.000 3.000 5.000 4.345 4.028 4.635 . 0 0 "[ . 1 . ]" 2
22 2 9 DT H3 2 10 DC H42 5.000 4.000 6.000 4.546 4.400 4.951 . 0 0 "[ . 1 . ]" 2
23 1 6 DA H61 1 7 DT H3 4.000 3.000 5.000 4.534 4.365 4.659 . 0 0 "[ . 1 . ]" 2
24 1 6 DA H62 1 7 DT H3 5.000 4.000 6.000 4.999 4.783 5.150 . 0 0 "[ . 1 . ]" 2
25 1 7 DT H3 2 6 DA H61 2.500 . 2.500 2.220 2.071 2.532 0.032 9 0 "[ . 1 . ]" 2
26 1 7 DT H3 2 6 DA H62 4.000 3.000 4.000 3.733 3.600 4.023 0.023 9 0 "[ . 1 . ]" 2
27 1 7 DT H3 1 8 DC H41 4.000 3.000 5.000 3.522 3.414 4.312 . 0 0 "[ . 1 . ]" 2
28 1 7 DT H3 1 8 DC H42 5.000 4.000 6.000 4.056 3.981 4.712 0.019 5 0 "[ . 1 . ]" 2
29 1 7 DT H3 1 8 DC H5 4.000 3.000 5.000 4.582 4.445 5.050 0.050 9 0 "[ . 1 . ]" 2
30 1 7 DT H3 2 6 DA H2 3.000 . 3.000 2.956 2.687 3.012 0.012 10 0 "[ . 1 . ]" 2
31 2 6 DA H61 2 7 DT H3 4.000 3.000 5.000 4.585 4.475 4.684 . 0 0 "[ . 1 . ]" 2
32 2 6 DA H62 2 7 DT H3 5.000 4.000 6.000 5.239 5.079 5.335 . 0 0 "[ . 1 . ]" 2
33 1 6 DA H61 2 7 DT H3 2.500 . 2.500 2.128 2.072 2.166 . 0 0 "[ . 1 . ]" 2
34 1 6 DA H62 2 7 DT H3 4.000 3.000 4.000 3.600 3.538 3.642 . 0 0 "[ . 1 . ]" 2
35 2 7 DT H3 2 8 DC H41 4.000 3.000 5.000 3.437 3.306 3.642 . 0 0 "[ . 1 . ]" 2
36 2 7 DT H3 2 8 DC H42 5.000 4.000 6.000 4.005 3.966 4.090 0.034 9 0 "[ . 1 . ]" 2
37 2 7 DT H3 2 8 DC H5 4.000 3.000 5.000 4.685 4.417 4.848 . 0 0 "[ . 1 . ]" 2
38 1 6 DA H2 2 7 DT H3 3.000 . 3.000 3.021 3.010 3.038 0.038 15 0 "[ . 1 . ]" 2
39 1 2 DC H41 2 11 DG H1 2.500 . 2.500 2.382 2.155 2.524 0.024 4 0 "[ . 1 . ]" 2
40 1 2 DC H42 2 11 DG H1 4.000 3.000 4.000 3.885 3.667 4.015 0.015 17 0 "[ . 1 . ]" 2
41 1 11 DC H41 2 2 DG H1 2.500 . 2.500 2.537 2.523 2.555 0.055 18 0 "[ . 1 . ]" 2
42 1 11 DC H42 2 2 DG H1 4.000 3.000 4.000 3.912 3.856 3.977 . 0 0 "[ . 1 . ]" 2
43 1 3 DG H1 2 10 DC H41 2.500 . 2.500 2.230 2.117 2.367 . 0 0 "[ . 1 . ]" 2
44 1 3 DG H1 1 4 DA H2 4.000 3.000 5.000 3.991 3.817 4.321 . 0 0 "[ . 1 . ]" 2
45 1 3 DG H1 2 10 DC H5 5.000 4.000 6.000 4.743 4.695 4.883 . 0 0 "[ . 1 . ]" 2
46 1 10 DG H1 2 3 DC H41 2.500 . 2.500 2.307 2.023 2.510 0.010 11 0 "[ . 1 . ]" 2
47 1 10 DG H1 2 4 DA H61 4.000 3.000 4.000 3.908 3.155 4.025 0.025 7 0 "[ . 1 . ]" 2
48 1 10 DG H1 2 4 DA H2 4.000 3.000 5.000 4.543 4.393 5.010 0.010 9 0 "[ . 1 . ]" 2
49 1 10 DG H1 2 3 DC H42 4.000 3.000 5.000 3.820 3.575 3.996 . 0 0 "[ . 1 . ]" 2
50 1 5 DG H1 2 8 DC H41 2.500 . 2.500 2.537 2.503 2.555 0.055 5 0 "[ . 1 . ]" 2
51 1 5 DG H1 2 8 DC H42 4.000 3.000 4.000 3.979 3.945 4.002 0.002 5 0 "[ . 1 . ]" 2
52 1 5 DG H1 1 6 DA H2 4.000 3.000 5.000 4.174 4.026 4.525 . 0 0 "[ . 1 . ]" 2
53 1 4 DA H2 1 5 DG H1 4.000 3.000 5.000 4.234 4.080 4.721 . 0 0 "[ . 1 . ]" 2
54 1 5 DG H1 2 8 DC H5 5.000 4.000 6.000 4.901 4.861 4.922 . 0 0 "[ . 1 . ]" 2
55 1 8 DC H41 2 5 DG H1 2.500 . 2.500 2.286 2.199 2.543 0.043 9 0 "[ . 1 . ]" 2
56 1 8 DC H42 2 5 DG H1 4.000 3.000 4.000 3.625 3.519 4.024 0.024 9 0 "[ . 1 . ]" 2
57 2 4 DA H61 2 5 DG H1 4.000 3.000 5.000 4.420 3.779 4.899 . 0 0 "[ . 1 . ]" 2
58 2 5 DG H1 2 6 DA H2 4.000 3.000 5.000 4.633 4.187 4.858 . 0 0 "[ . 1 . ]" 2
59 2 4 DA H2 2 5 DG H1 4.000 3.000 5.000 4.975 4.349 5.035 0.035 10 0 "[ . 1 . ]" 2
60 1 8 DC H5 2 5 DG H1 5.000 4.000 6.000 4.590 4.516 4.959 . 0 0 "[ . 1 . ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 64
_Distance_constraint_stats_list.Viol_count 408
_Distance_constraint_stats_list.Viol_total 264.960
_Distance_constraint_stats_list.Viol_max 0.124
_Distance_constraint_stats_list.Viol_rms 0.0233
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0115
_Distance_constraint_stats_list.Viol_average_violations_only 0.0342
_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 1.350 0.074 10 0 "[ . 1 . ]"
1 2 DC 0.066 0.014 17 0 "[ . 1 . ]"
1 3 DG 0.478 0.041 7 0 "[ . 1 . ]"
1 4 DA 0.220 0.031 13 0 "[ . 1 . ]"
1 5 DG 3.717 0.091 13 0 "[ . 1 . ]"
1 6 DA 1.694 0.101 1 0 "[ . 1 . ]"
1 7 DT 1.623 0.084 10 0 "[ . 1 . ]"
1 8 DC 1.640 0.101 9 0 "[ . 1 . ]"
1 9 DT 1.736 0.124 18 0 "[ . 1 . ]"
1 10 DG 0.455 0.043 3 0 "[ . 1 . ]"
1 11 DC 0.368 0.057 1 0 "[ . 1 . ]"
1 12 DG 0.598 0.045 3 0 "[ . 1 . ]"
2 1 DC 0.598 0.045 3 0 "[ . 1 . ]"
2 2 DG 0.368 0.057 1 0 "[ . 1 . ]"
2 3 DC 0.455 0.043 3 0 "[ . 1 . ]"
2 4 DA 1.736 0.124 18 0 "[ . 1 . ]"
2 5 DG 1.640 0.101 9 0 "[ . 1 . ]"
2 6 DA 1.623 0.084 10 0 "[ . 1 . ]"
2 7 DT 1.694 0.101 1 0 "[ . 1 . ]"
2 8 DC 3.717 0.091 13 0 "[ . 1 . ]"
2 9 DT 0.220 0.031 13 0 "[ . 1 . ]"
2 10 DC 0.478 0.041 7 0 "[ . 1 . ]"
2 11 DG 0.066 0.014 17 0 "[ . 1 . ]"
2 12 DC 1.350 0.074 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 1 1 DG O6 2 12 DC N4 2.950 2.750 3.150 2.840 2.804 2.885 . 0 0 "[ . 1 . ]" 3
2 1 1 DG O6 2 12 DC H41 1.950 . 2.150 1.841 1.805 1.890 . 0 0 "[ . 1 . ]" 3
3 1 1 DG N1 2 12 DC N3 2.900 2.700 3.100 2.829 2.770 2.853 . 0 0 "[ . 1 . ]" 3
4 1 1 DG H1 2 12 DC N3 1.990 . 2.190 1.838 1.768 1.865 0.022 10 0 "[ . 1 . ]" 3
5 1 1 DG N2 2 12 DC O2 2.950 2.750 3.150 2.708 2.676 2.731 0.074 10 0 "[ . 1 . ]" 3
6 1 1 DG H21 2 12 DC O2 1.950 . 2.150 1.722 1.698 1.738 0.052 11 0 "[ . 1 . ]" 3
7 1 2 DC N4 2 11 DG O6 2.950 2.750 3.150 2.781 2.745 2.836 0.005 19 0 "[ . 1 . ]" 3
8 1 2 DC H41 2 11 DG O6 1.950 . 2.150 1.817 1.755 1.867 . 0 0 "[ . 1 . ]" 3
9 1 2 DC N3 2 11 DG N1 2.900 2.700 3.100 2.862 2.809 2.910 . 0 0 "[ . 1 . ]" 3
10 1 2 DC N3 2 11 DG H1 1.990 . 2.190 1.865 1.814 1.915 . 0 0 "[ . 1 . ]" 3
11 1 2 DC O2 2 11 DG N2 2.950 2.750 3.150 2.825 2.738 2.914 0.012 5 0 "[ . 1 . ]" 3
12 1 2 DC O2 2 11 DG H21 1.950 . 2.150 1.826 1.736 1.917 0.014 17 0 "[ . 1 . ]" 3
13 1 3 DG O6 2 10 DC N4 2.950 2.750 3.150 2.744 2.717 2.813 0.033 14 0 "[ . 1 . ]" 3
14 1 3 DG O6 2 10 DC H41 1.950 . 2.150 1.865 1.796 1.981 . 0 0 "[ . 1 . ]" 3
15 1 3 DG N1 2 10 DC N3 2.900 2.700 3.100 2.803 2.753 2.841 . 0 0 "[ . 1 . ]" 3
16 1 3 DG H1 2 10 DC N3 1.990 . 2.190 1.844 1.786 1.904 0.004 4 0 "[ . 1 . ]" 3
17 1 3 DG N2 2 10 DC O2 2.950 2.750 3.150 2.757 2.709 2.826 0.041 7 0 "[ . 1 . ]" 3
18 1 3 DG H21 2 10 DC O2 1.950 . 2.150 1.794 1.747 1.900 0.003 4 0 "[ . 1 . ]" 3
19 1 4 DA N6 2 9 DT O4 2.950 2.750 3.150 2.934 2.756 3.045 . 0 0 "[ . 1 . ]" 3
20 1 4 DA H61 2 9 DT O4 1.950 . 2.150 1.927 1.745 2.037 0.005 15 0 "[ . 1 . ]" 3
21 1 4 DA N1 2 9 DT N3 2.900 2.700 3.100 2.750 2.717 2.824 . 0 0 "[ . 1 . ]" 3
22 1 4 DA N1 2 9 DT H3 1.990 . 2.190 1.781 1.759 1.818 0.031 13 0 "[ . 1 . ]" 3
23 1 5 DG O6 2 8 DC N4 2.950 2.750 3.150 2.754 2.735 2.827 0.015 19 0 "[ . 1 . ]" 3
24 1 5 DG O6 2 8 DC H41 1.950 . 2.150 1.844 1.810 1.946 . 0 0 "[ . 1 . ]" 3
25 1 5 DG N1 2 8 DC N3 2.900 2.700 3.100 2.762 2.752 2.775 . 0 0 "[ . 1 . ]" 3
26 1 5 DG H1 2 8 DC N3 1.990 . 2.190 1.758 1.748 1.767 0.042 18 0 "[ . 1 . ]" 3
27 1 5 DG N2 2 8 DC O2 2.950 2.750 3.150 2.673 2.667 2.685 0.083 13 0 "[ . 1 . ]" 3
28 1 5 DG H21 2 8 DC O2 1.950 . 2.150 1.668 1.659 1.679 0.091 13 0 "[ . 1 . ]" 3
29 1 6 DA N6 2 7 DT O4 2.950 2.750 3.150 2.672 2.649 2.690 0.101 1 0 "[ . 1 . ]" 3
30 1 6 DA H61 2 7 DT O4 1.950 . 2.150 1.818 1.732 1.917 0.018 16 0 "[ . 1 . ]" 3
31 1 6 DA N1 2 7 DT N3 2.900 2.700 3.100 2.749 2.720 2.770 . 0 0 "[ . 1 . ]" 3
32 1 6 DA N1 2 7 DT H3 1.990 . 2.190 1.782 1.757 1.793 0.033 17 0 "[ . 1 . ]" 3
33 1 7 DT O4 2 6 DA N6 2.950 2.750 3.150 2.686 2.666 2.716 0.084 10 0 "[ . 1 . ]" 3
34 1 7 DT O4 2 6 DA H61 1.950 . 2.150 1.747 1.711 1.829 0.039 9 0 "[ . 1 . ]" 3
35 1 7 DT N3 2 6 DA N1 2.900 2.700 3.100 2.774 2.739 2.825 . 0 0 "[ . 1 . ]" 3
36 1 7 DT H3 2 6 DA N1 1.990 . 2.190 1.796 1.750 1.871 0.040 15 0 "[ . 1 . ]" 3
37 1 8 DC N4 2 5 DG O6 2.950 2.750 3.150 2.700 2.666 2.839 0.084 8 0 "[ . 1 . ]" 3
38 1 8 DC H41 2 5 DG O6 1.950 . 2.150 1.923 1.865 1.965 . 0 0 "[ . 1 . ]" 3
39 1 8 DC N3 2 5 DG N1 2.900 2.700 3.100 2.767 2.745 2.784 . 0 0 "[ . 1 . ]" 3
40 1 8 DC N3 2 5 DG H1 1.990 . 2.190 1.801 1.743 1.821 0.047 9 0 "[ . 1 . ]" 3
41 1 8 DC O2 2 5 DG N2 2.950 2.750 3.150 2.725 2.649 2.751 0.101 9 0 "[ . 1 . ]" 3
42 1 8 DC O2 2 5 DG H21 1.950 . 2.150 1.770 1.687 1.797 0.063 9 0 "[ . 1 . ]" 3
43 1 9 DT O4 2 4 DA N6 2.950 2.750 3.150 2.874 2.732 3.094 0.018 3 0 "[ . 1 . ]" 3
44 1 9 DT O4 2 4 DA H61 1.950 . 2.150 1.883 1.735 2.123 0.015 19 0 "[ . 1 . ]" 3
45 1 9 DT N3 2 4 DA N1 2.900 2.700 3.100 2.710 2.668 2.772 0.032 18 0 "[ . 1 . ]" 3
46 1 9 DT H3 2 4 DA N1 1.990 . 2.190 1.709 1.666 1.775 0.124 18 0 "[ . 1 . ]" 3
47 1 10 DG O6 2 3 DC N4 2.950 2.750 3.150 2.802 2.745 2.871 0.005 9 0 "[ . 1 . ]" 3
48 1 10 DG O6 2 3 DC H41 1.950 . 2.150 1.810 1.754 1.908 . 0 0 "[ . 1 . ]" 3
49 1 10 DG N1 2 3 DC N3 2.900 2.700 3.100 2.808 2.767 2.838 . 0 0 "[ . 1 . ]" 3
50 1 10 DG H1 2 3 DC N3 1.990 . 2.190 1.805 1.765 1.850 0.025 6 0 "[ . 1 . ]" 3
51 1 10 DG N2 2 3 DC O2 2.950 2.750 3.150 2.736 2.707 2.749 0.043 3 0 "[ . 1 . ]" 3
52 1 10 DG H21 2 3 DC O2 1.950 . 2.150 1.750 1.733 1.774 0.017 15 0 "[ . 1 . ]" 3
53 1 11 DC N4 2 2 DG O6 2.950 2.750 3.150 2.782 2.740 2.851 0.010 7 0 "[ . 1 . ]" 3
54 1 11 DC H41 2 2 DG O6 1.950 . 2.150 1.828 1.801 1.860 . 0 0 "[ . 1 . ]" 3
55 1 11 DC N3 2 2 DG N1 2.900 2.700 3.100 2.793 2.737 2.840 . 0 0 "[ . 1 . ]" 3
56 1 11 DC N3 2 2 DG H1 1.990 . 2.190 1.807 1.733 1.862 0.057 1 0 "[ . 1 . ]" 3
57 1 11 DC O2 2 2 DG N2 2.950 2.750 3.150 2.790 2.700 2.888 0.050 3 0 "[ . 1 . ]" 3
58 1 11 DC O2 2 2 DG H21 1.950 . 2.150 1.869 1.757 1.991 . 0 0 "[ . 1 . ]" 3
59 1 12 DG O6 2 1 DC N4 2.950 2.750 3.150 2.849 2.766 2.921 . 0 0 "[ . 1 . ]" 3
60 1 12 DG O6 2 1 DC H41 1.950 . 2.150 1.881 1.783 1.986 . 0 0 "[ . 1 . ]" 3
61 1 12 DG N1 2 1 DC N3 2.900 2.700 3.100 2.806 2.771 2.854 . 0 0 "[ . 1 . ]" 3
62 1 12 DG H1 2 1 DC N3 1.990 . 2.190 1.805 1.763 1.884 0.027 12 0 "[ . 1 . ]" 3
63 1 12 DG N2 2 1 DC O2 2.950 2.750 3.150 2.738 2.705 2.804 0.045 3 0 "[ . 1 . ]" 3
64 1 12 DG H21 2 1 DC O2 1.950 . 2.150 1.774 1.707 1.828 0.043 1 0 "[ . 1 . ]" 3
stop_
save_
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