NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
631511 |
5yey   |
36116 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5yey
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 301
_Distance_constraint_stats_list.Viol_count 582
_Distance_constraint_stats_list.Viol_total 359.982
_Distance_constraint_stats_list.Viol_max 0.863
_Distance_constraint_stats_list.Viol_rms 0.0605
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0120
_Distance_constraint_stats_list.Viol_average_violations_only 0.0619
_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 0.119 0.013 4 0 "[ . 1]"
1 2 DG 0.318 0.032 5 0 "[ . 1]"
1 3 DG 1.168 0.093 3 0 "[ . 1]"
1 4 DT 3.014 0.316 9 0 "[ . 1]"
1 5 DT 3.845 0.316 9 0 "[ . 1]"
1 6 DA 1.160 0.041 2 0 "[ . 1]"
1 7 DG 0.643 0.034 5 0 "[ . 1]"
1 8 DG 1.658 0.142 2 0 "[ . 1]"
1 9 DG 0.772 0.034 6 0 "[ . 1]"
1 10 DT 2.513 0.147 3 0 "[ . 1]"
1 11 DT 0.881 0.032 4 0 "[ . 1]"
1 12 DA 2.626 0.097 8 0 "[ . 1]"
1 13 DG 1.887 0.097 8 0 "[ . 1]"
1 14 DG 0.114 0.016 10 0 "[ . 1]"
1 15 DG 15.050 0.863 10 10 [*****-***+]
1 16 DT 1.591 0.327 9 0 "[ . 1]"
1 17 DT 3.059 0.409 2 0 "[ . 1]"
1 18 DT 17.902 0.863 10 10 [*****-***+]
1 19 DG 0.415 0.033 8 0 "[ . 1]"
1 20 DG 0.020 0.007 5 0 "[ . 1]"
1 21 DG 0.719 0.034 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 DG H1' 1 1 DG H8 3.000 . 3.500 2.554 2.518 2.592 . 0 0 "[ . 1]" 1
2 1 1 DG H1' 1 2 DG H8 4.000 . 4.500 3.643 3.268 4.031 . 0 0 "[ . 1]" 1
3 1 1 DG H1 1 9 DG H1 4.000 . 4.500 4.497 4.482 4.506 0.006 7 0 "[ . 1]" 1
4 1 1 DG H1' 1 1 DG H2' 3.000 . 3.500 3.042 3.015 3.057 . 0 0 "[ . 1]" 1
5 1 1 DG H2' 1 2 DG H8 4.000 . 4.000 2.876 2.264 3.398 . 0 0 "[ . 1]" 1
6 1 1 DG H8 1 21 DG H1 4.000 . 5.000 5.010 5.005 5.013 0.013 4 0 "[ . 1]" 1
7 1 1 DG H8 1 2 DG H8 4.000 . 5.000 4.429 4.024 4.712 . 0 0 "[ . 1]" 1
8 1 1 DG H8 1 2 DG H1' 4.000 . 4.500 3.416 3.124 3.785 . 0 0 "[ . 1]" 1
9 1 2 DG H1' 1 2 DG H8 4.000 . 4.500 3.875 3.846 3.889 . 0 0 "[ . 1]" 1
10 1 2 DG H1 1 3 DG H1 4.000 . 4.000 3.678 3.558 3.752 . 0 0 "[ . 1]" 1
11 1 2 DG H1' 1 2 DG H2'' 2.000 . 2.700 2.416 2.406 2.423 . 0 0 "[ . 1]" 1
12 1 2 DG H1' 1 2 DG H2' 3.000 . 3.500 3.058 3.053 3.061 . 0 0 "[ . 1]" 1
13 1 2 DG H2' 1 2 DG H2'' 2.000 . 2.000 1.768 1.768 1.769 0.032 5 0 "[ . 1]" 1
14 1 2 DG H2' 1 2 DG H8 3.000 . 3.000 2.609 2.362 2.925 . 0 0 "[ . 1]" 1
15 1 2 DG H2'' 1 2 DG H8 4.000 . 4.300 4.005 3.805 4.255 . 0 0 "[ . 1]" 1
16 1 2 DG H2' 1 3 DG H8 4.000 . 5.000 3.878 3.377 4.343 . 0 0 "[ . 1]" 1
17 1 2 DG H8 1 8 DG H1 4.000 . 5.000 4.764 4.429 4.932 . 0 0 "[ . 1]" 1
18 1 3 DG H1' 1 3 DG H8 4.000 . 4.500 3.777 3.755 3.793 . 0 0 "[ . 1]" 1
19 1 3 DG H1' 1 4 DT H6 3.500 2.800 4.200 4.189 4.141 4.207 0.007 5 0 "[ . 1]" 1
20 1 3 DG H1' 1 3 DG H2'' 2.000 . 2.700 2.427 2.416 2.437 . 0 0 "[ . 1]" 1
21 1 3 DG H2' 1 3 DG H2'' 2.000 . 2.000 1.763 1.760 1.763 0.040 3 0 "[ . 1]" 1
22 1 3 DG H2'' 1 3 DG H8 4.000 . 4.300 4.369 4.354 4.393 0.093 3 0 "[ . 1]" 1
23 1 3 DG H2' 1 4 DT H6 4.000 . 4.500 1.884 1.808 2.025 . 0 0 "[ . 1]" 1
24 1 3 DG H8 1 7 DG H1 4.000 . 5.000 4.252 4.167 4.375 . 0 0 "[ . 1]" 1
25 1 4 DT H1' 1 4 DT H6 4.000 . 4.500 3.695 3.678 3.714 . 0 0 "[ . 1]" 1
26 1 4 DT H1' 1 5 DT H6 6.000 3.800 6.800 5.321 5.188 5.436 . 0 0 "[ . 1]" 1
27 1 4 DT H1' 1 4 DT H2'' 2.000 . 2.700 2.414 2.404 2.425 . 0 0 "[ . 1]" 1
28 1 4 DT H1' 1 4 DT H2' 3.000 . 3.500 3.059 3.049 3.067 . 0 0 "[ . 1]" 1
29 1 4 DT H2' 1 4 DT H2'' 2.000 . 2.000 1.768 1.766 1.769 0.034 8 0 "[ . 1]" 1
30 1 4 DT H2' 1 4 DT H6 3.000 . 3.000 2.508 2.061 2.673 . 0 0 "[ . 1]" 1
31 1 4 DT H2'' 1 4 DT H6 4.000 . 4.000 3.894 3.541 4.009 0.009 8 0 "[ . 1]" 1
32 1 4 DT H2'' 1 5 DT H6 4.000 . 5.500 3.386 3.280 3.500 . 0 0 "[ . 1]" 1
33 1 4 DT H2' 1 5 DT H6 4.000 . 6.000 3.801 3.647 4.069 . 0 0 "[ . 1]" 1
34 1 4 DT H6 1 4 DT M7 3.000 . 4.500 2.267 2.252 2.304 . 0 0 "[ . 1]" 1
35 1 4 DT H5'' 1 5 DT H1' 3.900 2.700 5.100 5.158 5.147 5.167 0.067 3 0 "[ . 1]" 1
36 1 4 DT H5' 1 5 DT H1' 4.300 3.000 5.600 5.576 5.507 5.616 0.016 3 0 "[ . 1]" 1
37 1 4 DT H5' 1 6 DA H1' 6.000 . 6.800 5.763 5.647 6.037 . 0 0 "[ . 1]" 1
38 1 4 DT H5' 1 6 DA H2'' 4.300 3.000 5.600 5.539 5.168 5.622 0.022 5 0 "[ . 1]" 1
39 1 5 DT H1' 1 17 DT M7 4.500 3.500 6.000 4.821 4.763 4.872 . 0 0 "[ . 1]" 1
40 1 5 DT H1' 1 5 DT H6 4.000 . 4.500 3.648 3.643 3.651 . 0 0 "[ . 1]" 1
41 1 5 DT H1' 1 6 DA H5'' 3.900 2.700 5.100 5.017 4.562 5.138 0.038 2 0 "[ . 1]" 1
42 1 5 DT H1' 1 6 DA H5' 4.300 3.000 5.600 4.813 4.173 5.143 . 0 0 "[ . 1]" 1
43 1 5 DT H1' 1 6 DA H8 4.600 3.600 5.600 5.088 4.902 5.253 . 0 0 "[ . 1]" 1
44 1 4 DT H5'' 1 5 DT H2'' 4.400 3.100 5.700 3.084 3.070 3.089 0.030 3 0 "[ . 1]" 1
45 1 4 DT H5'' 1 5 DT H2' 4.400 3.100 5.700 3.075 3.060 3.089 0.040 4 0 "[ . 1]" 1
46 1 5 DT H1' 1 5 DT H2'' 2.500 . 3.800 2.309 2.303 2.318 . 0 0 "[ . 1]" 1
47 1 5 DT H1' 1 5 DT H2' 3.000 . 3.500 2.910 2.897 2.926 . 0 0 "[ . 1]" 1
48 1 5 DT H2' 1 5 DT H2'' 2.000 . 2.000 1.761 1.755 1.766 0.045 2 0 "[ . 1]" 1
49 1 5 DT H2' 1 5 DT M7 6.000 3.200 7.300 3.677 3.608 3.708 . 0 0 "[ . 1]" 1
50 1 5 DT H2' 1 5 DT H6 3.000 . 3.000 1.772 1.761 1.786 0.039 2 0 "[ . 1]" 1
51 1 5 DT H2'' 1 5 DT H6 4.000 . 4.000 3.426 3.402 3.440 . 0 0 "[ . 1]" 1
52 1 5 DT H2' 1 6 DA H2'' 4.600 3.200 6.000 6.030 6.018 6.041 0.041 2 0 "[ . 1]" 1
53 1 5 DT H2' 1 6 DA H2' 4.600 3.200 6.000 5.038 4.787 5.127 . 0 0 "[ . 1]" 1
54 1 5 DT H2'' 1 6 DA H2'' 6.000 3.200 6.800 4.995 4.891 5.090 . 0 0 "[ . 1]" 1
55 1 5 DT H2'' 1 6 DA H2' 6.000 3.200 6.800 3.982 3.712 4.093 . 0 0 "[ . 1]" 1
56 1 5 DT H2'' 1 6 DA H5'' 4.300 3.400 5.200 3.399 3.379 3.435 0.021 9 0 "[ . 1]" 1
57 1 5 DT H2' 1 6 DA H5'' 6.000 3.800 6.800 4.895 4.786 5.116 . 0 0 "[ . 1]" 1
58 1 5 DT H2' 1 6 DA H8 3.800 2.600 5.000 3.742 3.651 3.814 . 0 0 "[ . 1]" 1
59 1 5 DT H2'' 1 6 DA H8 4.000 2.800 5.200 3.442 3.231 3.588 . 0 0 "[ . 1]" 1
60 1 5 DT H3 1 17 DT M7 4.000 . 5.700 2.614 2.369 2.804 . 0 0 "[ . 1]" 1
61 1 5 DT H3' 1 5 DT H6 4.200 3.300 5.100 3.328 3.291 3.399 0.009 8 0 "[ . 1]" 1
62 1 5 DT H3' 1 6 DA H8 4.400 3.400 5.400 5.344 5.195 5.411 0.011 3 0 "[ . 1]" 1
63 1 5 DT M7 1 17 DT H1' 4.300 3.000 6.100 4.748 4.402 4.933 . 0 0 "[ . 1]" 1
64 1 5 DT M7 1 17 DT H2'' 4.300 3.000 6.100 4.345 4.026 4.464 . 0 0 "[ . 1]" 1
65 1 5 DT M7 1 17 DT H6 4.600 3.200 6.500 5.310 5.271 5.343 . 0 0 "[ . 1]" 1
66 1 5 DT M7 1 18 DT H1' 3.900 2.700 5.600 4.411 4.100 4.548 . 0 0 "[ . 1]" 1
67 1 5 DT M7 1 18 DT H5'' 6.000 2.800 7.300 5.125 4.846 5.299 . 0 0 "[ . 1]" 1
68 1 4 DT H1' 1 5 DT M7 4.400 3.100 6.200 5.014 4.938 5.053 . 0 0 "[ . 1]" 1
69 1 4 DT H2'' 1 5 DT M7 4.400 3.100 6.200 2.954 2.784 3.051 0.316 9 0 "[ . 1]" 1
70 1 4 DT H2' 1 5 DT M7 6.000 2.200 7.300 3.406 3.184 3.555 . 0 0 "[ . 1]" 1
71 1 5 DT H1' 1 5 DT H5'' 6.000 2.200 6.800 4.997 4.773 5.103 . 0 0 "[ . 1]" 1
72 1 5 DT H1' 1 5 DT M7 6.000 2.200 6.800 5.131 5.126 5.136 . 0 0 "[ . 1]" 1
73 1 5 DT H6 1 17 DT M7 6.000 4.200 7.300 5.472 5.374 5.533 . 0 0 "[ . 1]" 1
74 1 5 DT H6 1 6 DA H5'' 6.000 4.200 6.800 6.622 6.480 6.815 0.015 4 0 "[ . 1]" 1
75 1 5 DT H6 1 6 DA H8 4.600 3.600 5.600 4.988 4.810 5.076 . 0 0 "[ . 1]" 1
76 1 6 DA H1' 1 6 DA H8 4.000 . 4.500 3.862 3.798 3.882 . 0 0 "[ . 1]" 1
77 1 6 DA H1' 1 7 DG H1 6.000 2.500 6.800 4.221 3.340 4.609 . 0 0 "[ . 1]" 1
78 1 6 DA H2 1 15 DG H1 4.000 2.500 5.500 3.339 3.098 3.467 . 0 0 "[ . 1]" 1
79 1 6 DA H2 1 17 DT M7 6.000 3.200 7.300 4.509 4.337 4.702 . 0 0 "[ . 1]" 1
80 1 6 DA H2 1 18 DT M7 4.600 3.200 6.500 5.046 4.901 5.180 . 0 0 "[ . 1]" 1
81 1 6 DA H2 1 19 DG H1 6.000 2.800 6.800 6.093 5.750 6.290 . 0 0 "[ . 1]" 1
82 1 5 DT M7 1 6 DA H2 4.400 3.100 6.200 4.224 4.094 4.377 . 0 0 "[ . 1]" 1
83 1 6 DA H1' 1 6 DA H2'' 2.000 . 2.700 2.419 2.405 2.449 . 0 0 "[ . 1]" 1
84 1 6 DA H2' 1 6 DA H2'' 3.000 . 3.500 1.764 1.763 1.766 0.037 1 0 "[ . 1]" 1
85 1 6 DA H2'' 1 7 DG H1 6.000 2.500 6.800 3.716 3.496 3.824 . 0 0 "[ . 1]" 1
86 1 6 DA H2' 1 7 DG H1 6.000 2.500 6.800 4.235 4.075 4.717 . 0 0 "[ . 1]" 1
87 1 6 DA H2 1 7 DG H8 6.000 2.800 6.800 5.483 5.299 5.684 . 0 0 "[ . 1]" 1
88 1 6 DA H2'' 1 6 DA H5' 6.000 2.800 6.800 5.038 4.941 5.192 . 0 0 "[ . 1]" 1
89 1 6 DA H2' 1 6 DA H5' 6.000 2.800 6.800 4.064 3.903 4.335 . 0 0 "[ . 1]" 1
90 1 7 DG H1 1 8 DG H1 4.000 . 4.000 3.971 3.847 4.012 0.012 5 0 "[ . 1]" 1
91 1 7 DG H1' 1 7 DG H2'' 2.000 . 2.500 2.426 2.422 2.430 . 0 0 "[ . 1]" 1
92 1 7 DG H1' 1 7 DG H2' 3.000 . 3.500 3.066 3.060 3.073 . 0 0 "[ . 1]" 1
93 1 7 DG H2' 1 7 DG H2'' 2.000 . 2.000 1.767 1.766 1.768 0.034 5 0 "[ . 1]" 1
94 1 7 DG H2'' 1 7 DG H8 4.000 . 4.000 4.005 3.936 4.030 0.030 3 0 "[ . 1]" 1
95 1 7 DG H2' 1 7 DG H8 4.000 . 5.000 4.492 4.468 4.509 . 0 0 "[ . 1]" 1
96 1 7 DG H2'' 1 8 DG H1 6.000 2.500 6.800 5.050 4.891 5.262 . 0 0 "[ . 1]" 1
97 1 7 DG H2' 1 8 DG H1 6.000 2.500 6.800 4.576 4.412 4.784 . 0 0 "[ . 1]" 1
98 1 7 DG H2'' 1 8 DG H5'' 4.000 . 4.000 1.831 1.792 1.908 0.008 5 0 "[ . 1]" 1
99 1 7 DG H2' 1 8 DG H5'' 4.000 . 4.000 3.281 3.240 3.307 . 0 0 "[ . 1]" 1
100 1 7 DG H8 1 15 DG H1 4.000 . 5.000 5.014 5.005 5.021 0.021 9 0 "[ . 1]" 1
101 1 7 DG H8 1 8 DG H1' 4.000 . 4.500 4.395 4.204 4.507 0.007 10 0 "[ . 1]" 1
102 1 7 DG H8 1 8 DG H5' 4.100 2.800 5.400 5.003 4.567 5.403 0.003 3 0 "[ . 1]" 1
103 1 1 DG H1 1 8 DG H1 4.000 . 4.500 3.379 3.246 3.569 . 0 0 "[ . 1]" 1
104 1 8 DG H1' 1 8 DG H8 3.000 . 3.500 2.617 2.598 2.630 . 0 0 "[ . 1]" 1
105 1 8 DG H1' 1 9 DG H8 4.000 . 4.500 4.513 4.509 4.518 0.018 10 0 "[ . 1]" 1
106 1 8 DG H1' 1 8 DG H2' 2.000 . 2.500 2.637 2.632 2.642 0.142 2 0 "[ . 1]" 1
107 1 8 DG H1' 1 8 DG H2'' 2.500 . 3.800 2.306 2.292 2.313 . 0 0 "[ . 1]" 1
108 1 8 DG H2' 1 8 DG H8 4.000 . 4.300 3.242 3.208 3.292 . 0 0 "[ . 1]" 1
109 1 8 DG H2' 1 9 DG H8 4.000 . 4.500 2.069 2.040 2.112 . 0 0 "[ . 1]" 1
110 1 8 DG H8 1 14 DG H1 4.000 . 5.000 5.010 5.005 5.016 0.016 10 0 "[ . 1]" 1
111 1 8 DG H8 1 9 DG H1' 4.000 . 5.000 3.711 3.560 3.827 . 0 0 "[ . 1]" 1
112 1 8 DG H8 1 9 DG H8 4.000 . 5.000 4.472 4.379 4.582 . 0 0 "[ . 1]" 1
113 1 9 DG H1' 1 10 DT M7 4.000 . 6.500 4.260 4.167 4.332 . 0 0 "[ . 1]" 1
114 1 9 DG H1' 1 10 DT H6 4.000 . 4.500 4.520 4.515 4.522 0.022 3 0 "[ . 1]" 1
115 1 9 DG H1' 1 9 DG H8 4.000 . 4.500 3.870 3.858 3.876 . 0 0 "[ . 1]" 1
116 1 9 DG H2' 1 10 DT M7 4.000 . 5.500 2.148 1.913 2.380 . 0 0 "[ . 1]" 1
117 1 9 DG H2'' 1 10 DT M7 4.000 . 6.000 3.118 2.984 3.291 . 0 0 "[ . 1]" 1
118 1 9 DG H2'' 1 10 DT H6 4.000 . 4.500 2.631 2.594 2.678 . 0 0 "[ . 1]" 1
119 1 9 DG H2' 1 10 DT H6 4.000 . 5.000 3.042 2.868 3.152 . 0 0 "[ . 1]" 1
120 1 9 DG H1' 1 9 DG H2'' 2.000 . 2.700 2.417 2.415 2.423 . 0 0 "[ . 1]" 1
121 1 9 DG H1' 1 9 DG H2' 3.000 . 3.500 3.065 3.062 3.069 . 0 0 "[ . 1]" 1
122 1 9 DG H2' 1 9 DG H2'' 2.000 . 2.000 1.767 1.766 1.768 0.034 6 0 "[ . 1]" 1
123 1 9 DG H2' 1 9 DG H8 3.000 . 3.000 2.787 2.739 2.867 . 0 0 "[ . 1]" 1
124 1 9 DG H2'' 1 9 DG H8 4.000 . 4.300 4.124 4.085 4.193 . 0 0 "[ . 1]" 1
125 1 9 DG H8 1 10 DT M7 4.000 . 5.500 2.563 2.440 2.652 . 0 0 "[ . 1]" 1
126 1 9 DG H8 1 10 DT H6 4.000 . 5.000 4.787 4.663 4.863 . 0 0 "[ . 1]" 1
127 1 10 DT H1' 1 10 DT H6 4.000 . 4.500 3.519 3.510 3.528 . 0 0 "[ . 1]" 1
128 1 10 DT H1' 1 11 DT H1' 4.000 . 6.800 3.418 3.363 3.453 . 0 0 "[ . 1]" 1
129 1 10 DT H1' 1 11 DT H3' 4.000 . 5.000 3.376 3.328 3.448 . 0 0 "[ . 1]" 1
130 1 10 DT H1' 1 11 DT H4' 4.000 . 6.800 3.702 3.659 3.728 . 0 0 "[ . 1]" 1
131 1 10 DT H1' 1 11 DT H5' 4.000 . 5.000 3.265 3.216 3.354 . 0 0 "[ . 1]" 1
132 1 10 DT H1' 1 11 DT M7 4.000 . 5.500 3.256 3.225 3.280 . 0 0 "[ . 1]" 1
133 1 10 DT H1' 1 11 DT H6 4.000 . 4.500 2.366 2.344 2.397 . 0 0 "[ . 1]" 1
134 1 10 DT H1' 1 10 DT H2'' 2.000 . 2.700 2.373 2.365 2.380 . 0 0 "[ . 1]" 1
135 1 10 DT H1' 1 10 DT H2' 3.000 . 3.500 3.017 3.011 3.024 . 0 0 "[ . 1]" 1
136 1 10 DT H2' 1 10 DT H2'' 2.000 . 2.000 1.754 1.753 1.755 0.047 5 0 "[ . 1]" 1
137 1 10 DT H2' 1 10 DT H6 3.000 . 3.000 2.886 2.870 2.903 . 0 0 "[ . 1]" 1
138 1 10 DT H2'' 1 10 DT H6 4.000 . 4.000 4.144 4.139 4.147 0.147 3 0 "[ . 1]" 1
139 1 10 DT H2'' 1 11 DT H4' 4.000 . 4.500 4.174 4.143 4.186 . 0 0 "[ . 1]" 1
140 1 10 DT H2' 1 11 DT H4' 4.000 . 5.500 5.523 5.513 5.528 0.028 4 0 "[ . 1]" 1
141 1 10 DT H2'' 1 11 DT M7 4.000 . 5.500 4.501 4.495 4.508 . 0 0 "[ . 1]" 1
142 1 10 DT H2'' 1 11 DT H6 4.000 . 5.000 4.387 4.365 4.407 . 0 0 "[ . 1]" 1
143 1 10 DT H4' 1 11 DT H6 4.000 . 6.800 5.333 5.303 5.356 . 0 0 "[ . 1]" 1
144 1 10 DT H1' 1 10 DT M7 4.000 . 6.800 5.069 5.059 5.080 . 0 0 "[ . 1]" 1
145 1 10 DT H2'' 1 10 DT M7 4.000 . 6.800 5.508 5.501 5.517 . 0 0 "[ . 1]" 1
146 1 1 DG H1 1 10 DT M7 4.000 . 6.000 3.537 3.286 3.726 . 0 0 "[ . 1]" 1
147 1 10 DT H6 1 11 DT M7 4.000 . 5.500 4.560 4.558 4.564 . 0 0 "[ . 1]" 1
148 1 11 DT H1' 1 11 DT H6 4.000 . 4.500 3.699 3.697 3.703 . 0 0 "[ . 1]" 1
149 1 11 DT H1' 1 12 DA H8 4.000 . 4.500 4.501 4.488 4.506 0.006 8 0 "[ . 1]" 1
150 1 11 DT H2' 1 11 DT H2'' 2.000 . 2.000 1.768 1.768 1.769 0.032 4 0 "[ . 1]" 1
151 1 11 DT H2' 1 11 DT H6 3.000 . 3.000 2.636 2.608 2.699 . 0 0 "[ . 1]" 1
152 1 11 DT H2'' 1 11 DT H6 4.000 . 4.000 3.811 3.799 3.835 . 0 0 "[ . 1]" 1
153 1 11 DT H2'' 1 12 DA H5'' 4.000 . 6.000 3.410 2.816 3.934 . 0 0 "[ . 1]" 1
154 1 11 DT H2' 1 12 DA H5'' 4.000 . 6.500 3.446 2.631 4.056 . 0 0 "[ . 1]" 1
155 1 11 DT H2'' 1 12 DA H8 4.000 . 4.500 3.579 3.467 3.706 . 0 0 "[ . 1]" 1
156 1 11 DT H2' 1 12 DA H8 4.000 . 5.000 2.028 1.959 2.131 . 0 0 "[ . 1]" 1
157 1 10 DT H6 1 11 DT H3' 4.000 . 6.800 6.765 6.736 6.804 0.004 3 0 "[ . 1]" 1
158 1 11 DT H3' 1 11 DT M7 4.000 . 6.800 3.490 3.483 3.497 . 0 0 "[ . 1]" 1
159 1 11 DT H3' 1 11 DT H6 4.000 . 5.500 1.788 1.784 1.794 0.016 2 0 "[ . 1]" 1
160 1 10 DT H6 1 11 DT H4' 4.000 . 6.800 6.818 6.813 6.828 0.028 3 0 "[ . 1]" 1
161 1 11 DT H4' 1 11 DT H6 4.000 . 6.800 3.982 3.910 4.018 . 0 0 "[ . 1]" 1
162 1 11 DT H6 1 12 DA H2' 4.000 . 5.000 4.232 4.120 4.411 . 0 0 "[ . 1]" 1
163 1 11 DT H6 1 12 DA H8 4.000 . 5.000 3.568 3.450 3.679 . 0 0 "[ . 1]" 1
164 1 12 DA H1' 1 12 DA H8 4.000 . 4.500 3.695 3.687 3.702 . 0 0 "[ . 1]" 1
165 1 12 DA H1' 1 13 DG H1 4.000 . 4.500 3.868 3.752 3.952 . 0 0 "[ . 1]" 1
166 1 11 DT M7 1 12 DA H2 4.000 . 5.500 4.374 4.361 4.383 . 0 0 "[ . 1]" 1
167 1 12 DA H1' 1 12 DA H2'' 2.000 . 2.700 2.412 2.404 2.421 . 0 0 "[ . 1]" 1
168 1 12 DA H1' 1 12 DA H2' 3.000 . 3.500 3.034 3.026 3.039 . 0 0 "[ . 1]" 1
169 1 12 DA H2' 1 12 DA H2'' 2.000 . 2.000 1.775 1.773 1.776 0.027 5 0 "[ . 1]" 1
170 1 12 DA H2' 1 12 DA H8 3.000 . 3.000 3.058 3.053 3.067 0.067 3 0 "[ . 1]" 1
171 1 12 DA H2'' 1 12 DA H8 4.000 . 4.300 4.358 4.354 4.362 0.062 7 0 "[ . 1]" 1
172 1 12 DA H2'' 1 13 DG H1 6.000 2.500 6.800 5.775 5.708 5.815 . 0 0 "[ . 1]" 1
173 1 12 DA H2' 1 13 DG H1 6.000 2.500 6.800 5.783 5.678 5.879 . 0 0 "[ . 1]" 1
174 1 12 DA H2 1 21 DG H1' 4.000 . 4.500 4.522 4.517 4.527 0.027 4 0 "[ . 1]" 1
175 1 12 DA H2 1 21 DG H2' 4.000 . 4.500 4.423 3.806 4.508 0.008 7 0 "[ . 1]" 1
176 1 12 DA H2 1 21 DG H2'' 4.000 . 5.000 4.366 4.240 4.896 . 0 0 "[ . 1]" 1
177 1 12 DA H2 1 21 DG H8 4.000 . 6.000 4.096 3.984 4.225 . 0 0 "[ . 1]" 1
178 1 12 DA H2' 1 12 DA H5'' 4.000 . 5.500 3.645 3.551 3.714 . 0 0 "[ . 1]" 1
179 1 12 DA H2'' 1 12 DA H5' 4.000 . 5.500 4.488 3.745 4.802 . 0 0 "[ . 1]" 1
180 1 12 DA H5'' 1 12 DA H8 4.000 . 5.500 3.507 2.636 3.895 . 0 0 "[ . 1]" 1
181 1 12 DA H5' 1 12 DA H8 4.000 . 5.500 2.014 1.797 2.371 0.003 6 0 "[ . 1]" 1
182 1 12 DA H8 1 13 DG H1 4.000 . 5.000 4.417 4.246 4.560 . 0 0 "[ . 1]" 1
183 1 9 DG H1 1 12 DA H8 4.000 . 5.000 4.697 4.566 4.811 . 0 0 "[ . 1]" 1
184 1 13 DG H1' 1 13 DG H8 3.000 . 3.500 2.478 2.472 2.493 . 0 0 "[ . 1]" 1
185 1 13 DG H1' 1 14 DG H8 4.000 . 4.000 3.796 3.594 3.985 . 0 0 "[ . 1]" 1
186 1 13 DG H1' 1 13 DG H2'' 2.000 . 2.500 2.359 2.350 2.366 . 0 0 "[ . 1]" 1
187 1 13 DG H1' 1 13 DG H2' 3.000 . 3.500 3.013 2.999 3.023 . 0 0 "[ . 1]" 1
188 1 13 DG H2' 1 13 DG H2'' 2.000 . 2.000 1.767 1.766 1.769 0.034 7 0 "[ . 1]" 1
189 1 13 DG H2'' 1 13 DG H8 4.000 . 4.000 4.052 4.040 4.059 0.059 1 0 "[ . 1]" 1
190 1 13 DG H2' 1 13 DG H8 4.000 . 5.000 4.317 4.283 4.350 . 0 0 "[ . 1]" 1
191 1 13 DG H2'' 1 14 DG H8 4.000 . 4.500 2.337 2.086 2.464 . 0 0 "[ . 1]" 1
192 1 13 DG H2' 1 14 DG H8 4.000 . 5.000 2.606 2.379 2.830 . 0 0 "[ . 1]" 1
193 1 12 DA H8 1 13 DG H5' 4.000 . 5.000 5.094 5.091 5.097 0.097 8 0 "[ . 1]" 1
194 1 12 DA H8 1 13 DG H5'' 4.000 . 5.500 3.867 3.841 3.890 . 0 0 "[ . 1]" 1
195 1 13 DG H8 1 14 DG H1' 4.000 . 4.000 3.395 3.003 3.815 . 0 0 "[ . 1]" 1
196 1 13 DG H8 1 14 DG H8 4.000 . 5.000 4.082 3.902 4.303 . 0 0 "[ . 1]" 1
197 1 9 DG H1 1 13 DG H8 4.000 . 5.000 5.010 5.003 5.014 0.014 3 0 "[ . 1]" 1
198 1 14 DG H1' 1 14 DG H8 4.000 . 4.500 3.847 3.831 3.860 . 0 0 "[ . 1]" 1
199 1 14 DG H1 1 15 DG H1 4.000 . 4.000 3.630 3.422 3.761 . 0 0 "[ . 1]" 1
200 1 14 DG H1' 1 15 DG H8 4.000 . 5.000 4.051 3.495 4.349 . 0 0 "[ . 1]" 1
201 1 14 DG H1' 1 14 DG H2' 3.000 . 3.500 3.059 3.053 3.063 . 0 0 "[ . 1]" 1
202 1 14 DG H2' 1 14 DG H8 3.000 . 3.000 2.930 2.818 3.008 0.008 1 0 "[ . 1]" 1
203 1 14 DG H2'' 1 14 DG H8 4.000 . 4.300 4.253 4.176 4.301 0.001 3 0 "[ . 1]" 1
204 1 14 DG H2' 1 15 DG H8 4.000 . 4.500 2.855 2.437 3.074 . 0 0 "[ . 1]" 1
205 1 14 DG H8 1 19 DG H1 4.000 . 5.500 4.864 4.466 5.260 . 0 0 "[ . 1]" 1
206 1 14 DG H8 1 20 DG H1 4.000 . 5.000 4.736 4.478 4.918 . 0 0 "[ . 1]" 1
207 1 15 DG H1' 1 15 DG H8 4.000 . 4.500 3.738 3.730 3.747 . 0 0 "[ . 1]" 1
208 1 15 DG H1' 1 15 DG Q2' 2.000 . 2.700 2.305 2.293 2.324 . 0 0 "[ . 1]" 1
209 1 15 DG H2' 1 15 DG H2'' 2.000 . 2.000 1.767 1.766 1.768 0.034 8 0 "[ . 1]" 1
210 1 15 DG Q2' 1 15 DG H8 3.000 . 3.000 1.889 1.852 1.933 . 0 0 "[ . 1]" 1
211 1 15 DG Q2' 1 18 DT H6 4.700 3.700 5.700 3.610 3.485 3.897 0.215 8 0 "[ . 1]" 1
212 1 15 DG H8 1 18 DT H6 4.100 3.200 5.000 3.261 3.196 3.359 0.004 1 0 "[ . 1]" 1
213 1 15 DG H8 1 19 DG H1 4.000 . 5.000 4.241 4.154 4.376 . 0 0 "[ . 1]" 1
214 1 16 DT H1' 1 16 DT H6 4.000 . 4.500 3.593 3.565 3.635 . 0 0 "[ . 1]" 1
215 1 16 DT H1' 1 17 DT M7 4.300 3.000 6.100 4.850 4.736 4.944 . 0 0 "[ . 1]" 1
216 1 16 DT H1' 1 16 DT H2'' 2.000 . 2.700 2.373 2.362 2.379 . 0 0 "[ . 1]" 1
217 1 16 DT H1' 1 16 DT H2' 3.000 . 3.500 2.750 2.740 2.771 . 0 0 "[ . 1]" 1
218 1 16 DT H2' 1 16 DT H6 3.000 . 3.000 2.012 1.875 2.175 . 0 0 "[ . 1]" 1
219 1 16 DT H2'' 1 16 DT H6 4.000 . 4.000 3.451 3.394 3.537 . 0 0 "[ . 1]" 1
220 1 16 DT H2'' 1 17 DT M7 4.300 3.000 6.100 4.913 4.860 4.967 . 0 0 "[ . 1]" 1
221 1 15 DG H1' 1 16 DT M7 3.600 2.500 5.200 4.189 4.173 4.215 . 0 0 "[ . 1]" 1
222 1 16 DT M7 1 17 DT H4' 4.100 2.900 5.800 4.725 4.704 4.733 . 0 0 "[ . 1]" 1
223 1 16 DT M7 1 18 DT H5'' 4.000 2.800 5.700 4.727 4.596 4.761 . 0 0 "[ . 1]" 1
224 1 17 DT H1' 1 17 DT H6 4.000 . 4.500 3.662 3.657 3.679 . 0 0 "[ . 1]" 1
225 1 17 DT H1' 1 17 DT H2'' 2.000 . 2.700 2.360 2.345 2.383 . 0 0 "[ . 1]" 1
226 1 17 DT H1' 1 17 DT H2' 3.000 . 3.500 3.005 2.980 3.035 . 0 0 "[ . 1]" 1
227 1 17 DT H2' 1 17 DT H2'' 2.000 . 2.000 1.765 1.763 1.766 0.037 7 0 "[ . 1]" 1
228 1 17 DT H2'' 1 17 DT M7 4.300 3.000 6.100 4.979 4.897 5.052 . 0 0 "[ . 1]" 1
229 1 17 DT H2' 1 17 DT H6 3.300 . 4.000 1.832 1.793 1.997 0.007 8 0 "[ . 1]" 1
230 1 17 DT H2'' 1 17 DT H6 3.900 . 4.700 3.418 3.326 3.550 . 0 0 "[ . 1]" 1
231 1 17 DT H2'' 1 18 DT H6 3.600 2.900 4.300 3.532 3.411 3.736 . 0 0 "[ . 1]" 1
232 1 17 DT H2' 1 18 DT H6 3.900 3.100 4.700 4.514 4.440 4.639 . 0 0 "[ . 1]" 1
233 1 16 DT H2' 1 17 DT H3' 3.600 2.500 4.700 4.651 4.555 4.702 0.002 3 0 "[ . 1]" 1
234 1 17 DT H3' 1 17 DT H6 4.000 3.000 5.000 3.663 3.489 3.843 . 0 0 "[ . 1]" 1
235 1 17 DT H2' 1 17 DT H4' 4.000 3.100 4.200 3.890 3.866 3.917 . 0 0 "[ . 1]" 1
236 1 17 DT H1' 1 17 DT M7 4.600 3.600 6.100 5.134 5.130 5.138 . 0 0 "[ . 1]" 1
237 1 17 DT H2' 1 17 DT H5' 4.200 2.900 5.500 2.888 2.886 2.890 0.014 9 0 "[ . 1]" 1
238 1 17 DT H5' 1 17 DT M7 4.600 3.600 6.100 3.559 3.191 4.093 0.409 2 0 "[ . 1]" 1
239 1 18 DT H1' 1 18 DT H6 4.000 . 4.500 3.629 3.617 3.644 . 0 0 "[ . 1]" 1
240 1 18 DT H1' 1 19 DG H1 6.000 2.500 6.800 3.185 3.065 3.333 . 0 0 "[ . 1]" 1
241 1 18 DT H1' 1 18 DT H2'' 2.000 . 2.700 2.340 2.337 2.346 . 0 0 "[ . 1]" 1
242 1 18 DT H1' 1 18 DT H2' 3.000 . 3.500 2.949 2.934 2.975 . 0 0 "[ . 1]" 1
243 1 18 DT H2' 1 18 DT H2'' 2.000 . 2.000 1.767 1.767 1.768 0.033 3 0 "[ . 1]" 1
244 1 18 DT H2'' 1 18 DT H6 4.000 . 4.000 3.341 3.286 3.399 . 0 0 "[ . 1]" 1
245 1 18 DT H2'' 1 19 DG H1 6.000 2.500 6.800 4.070 3.969 4.187 . 0 0 "[ . 1]" 1
246 1 18 DT H2' 1 19 DG H1 6.000 2.500 6.800 4.355 4.263 4.585 . 0 0 "[ . 1]" 1
247 1 15 DG H1' 1 18 DT H3 5.000 2.200 6.000 6.031 6.018 6.061 0.061 3 0 "[ . 1]" 1
248 1 15 DG H1 1 18 DT H3 6.000 3.500 6.800 3.520 3.490 3.603 0.010 5 0 "[ . 1]" 1
249 1 18 DT H3 1 19 DG H1 5.000 2.200 6.000 3.844 3.661 4.055 . 0 0 "[ . 1]" 1
250 1 5 DT M7 1 18 DT H3 6.000 2.800 6.000 3.205 3.016 3.394 . 0 0 "[ . 1]" 1
251 1 6 DA H2 1 18 DT H3 4.000 . 4.200 2.673 2.555 2.816 . 0 0 "[ . 1]" 1
252 1 15 DG H1' 1 18 DT M7 3.800 2.600 5.500 2.076 1.974 2.347 0.626 9 8 "[* ***- *+*]" 1
253 1 15 DG Q2' 1 18 DT M7 3.500 2.600 5.000 1.818 1.737 1.930 0.863 10 10 [******-**+] 1
254 1 15 DG H3' 1 18 DT M7 4.000 2.800 5.700 4.178 4.153 4.240 . 0 0 "[ . 1]" 1
255 1 15 DG H8 1 18 DT M7 3.800 2.600 5.500 2.850 2.641 3.009 . 0 0 "[ . 1]" 1
256 1 16 DT H1' 1 18 DT M7 4.500 3.100 6.400 5.252 5.202 5.277 . 0 0 "[ . 1]" 1
257 1 16 DT H2'' 1 18 DT M7 3.400 2.300 6.500 5.360 5.273 5.390 . 0 0 "[ . 1]" 1
258 1 16 DT H2' 1 18 DT M7 3.400 2.300 6.500 4.426 4.261 4.521 . 0 0 "[ . 1]" 1
259 1 16 DT H3' 1 18 DT M7 3.700 2.600 5.300 2.962 2.886 3.026 . 0 0 "[ . 1]" 1
260 1 16 DT H4' 1 18 DT M7 4.400 3.100 6.200 4.838 4.710 4.932 . 0 0 "[ . 1]" 1
261 1 16 DT H5' 1 18 DT M7 4.100 2.800 5.900 2.695 2.473 3.199 0.327 9 0 "[ . 1]" 1
262 1 16 DT H5'' 1 18 DT M7 4.200 2.900 6.000 3.580 3.025 4.323 . 0 0 "[ . 1]" 1
263 1 17 DT H1' 1 18 DT H5' 3.900 2.700 5.100 3.641 3.477 3.888 . 0 0 "[ . 1]" 1
264 1 17 DT H1' 1 18 DT H5'' 4.000 2.800 5.200 3.044 2.864 3.303 . 0 0 "[ . 1]" 1
265 1 17 DT H1' 1 18 DT M7 4.400 3.100 6.200 4.956 4.940 4.967 . 0 0 "[ . 1]" 1
266 1 17 DT H2'' 1 18 DT M7 3.400 2.300 5.000 3.062 3.024 3.124 . 0 0 "[ . 1]" 1
267 1 17 DT H2' 1 18 DT M7 3.600 2.500 5.200 2.734 2.707 2.767 . 0 0 "[ . 1]" 1
268 1 17 DT H3' 1 18 DT M7 3.500 2.400 5.100 2.260 2.047 2.355 0.353 9 0 "[ . 1]" 1
269 1 17 DT H4' 1 18 DT M7 4.200 2.900 6.000 4.670 4.465 4.752 . 0 0 "[ . 1]" 1
270 1 17 DT H5' 1 18 DT M7 4.200 2.900 6.000 4.268 3.305 4.489 . 0 0 "[ . 1]" 1
271 1 17 DT H6 1 18 DT M7 3.700 2.600 5.300 3.989 3.890 4.125 . 0 0 "[ . 1]" 1
272 1 18 DT H1' 1 18 DT M7 4.000 . 6.500 5.124 5.116 5.133 . 0 0 "[ . 1]" 1
273 1 18 DT M7 1 19 DG H1 6.000 2.500 7.300 4.996 4.831 5.153 . 0 0 "[ . 1]" 1
274 1 18 DT H6 1 19 DG H1 6.000 2.500 6.800 4.642 4.530 4.812 . 0 0 "[ . 1]" 1
275 1 19 DG H1' 1 19 DG H8 3.000 . 3.500 2.518 2.511 2.526 . 0 0 "[ . 1]" 1
276 1 19 DG H1 1 20 DG H1 4.000 . 4.000 3.827 3.673 4.000 . 0 0 "[ . 1]" 1
277 1 19 DG H1' 1 19 DG H2'' 2.000 . 2.700 2.424 2.413 2.437 . 0 0 "[ . 1]" 1
278 1 19 DG H2' 1 19 DG H2'' 2.000 . 2.000 1.768 1.767 1.768 0.033 8 0 "[ . 1]" 1
279 1 19 DG H2'' 1 19 DG H8 4.000 . 4.000 3.948 3.833 4.010 0.010 6 0 "[ . 1]" 1
280 1 19 DG H2'' 1 20 DG H1 6.000 2.500 6.800 6.009 5.901 6.199 . 0 0 "[ . 1]" 1
281 1 19 DG H2' 1 20 DG H1 6.000 2.500 6.800 5.379 5.208 5.642 . 0 0 "[ . 1]" 1
282 1 19 DG H2'' 1 20 DG H5'' 4.000 . 4.000 1.829 1.806 1.868 . 0 0 "[ . 1]" 1
283 1 19 DG H2' 1 20 DG H5'' 4.000 . 4.000 3.190 3.109 3.252 . 0 0 "[ . 1]" 1
284 1 19 DG H8 1 20 DG H1' 4.000 . 4.500 3.889 3.523 4.130 . 0 0 "[ . 1]" 1
285 1 3 DG H1 1 19 DG H8 4.000 . 5.000 5.004 4.967 5.013 0.013 8 0 "[ . 1]" 1
286 1 20 DG H1' 1 20 DG H8 3.000 . 3.500 2.582 2.558 2.611 . 0 0 "[ . 1]" 1
287 1 20 DG H1' 1 21 DG H8 4.000 . 4.500 4.114 3.846 4.350 . 0 0 "[ . 1]" 1
288 1 20 DG H1' 1 20 DG H2'' 2.000 . 2.500 2.421 2.416 2.426 . 0 0 "[ . 1]" 1
289 1 20 DG H1' 1 20 DG H2' 3.000 . 3.500 3.063 3.059 3.067 . 0 0 "[ . 1]" 1
290 1 20 DG H2'' 1 21 DG H8 4.000 . 4.000 2.257 2.031 2.447 . 0 0 "[ . 1]" 1
291 1 20 DG H2' 1 21 DG H8 4.000 . 4.500 1.963 1.798 2.217 0.002 3 0 "[ . 1]" 1
292 1 20 DG H8 1 21 DG H1' 4.000 . 4.000 3.910 3.665 4.007 0.007 5 0 "[ . 1]" 1
293 1 20 DG H8 1 21 DG H8 4.000 . 5.000 4.219 3.794 4.678 . 0 0 "[ . 1]" 1
294 1 21 DG H1' 1 21 DG H8 4.000 . 4.500 3.875 3.859 3.879 . 0 0 "[ . 1]" 1
295 1 2 DG H1 1 21 DG H1 4.000 . 4.500 3.312 3.123 3.464 . 0 0 "[ . 1]" 1
296 1 21 DG H1' 1 21 DG H2'' 2.000 . 2.700 2.401 2.333 2.419 . 0 0 "[ . 1]" 1
297 1 21 DG H1' 1 21 DG H2' 3.000 . 3.500 3.031 2.862 3.058 . 0 0 "[ . 1]" 1
298 1 21 DG H2' 1 21 DG H2'' 2.000 . 2.000 1.768 1.766 1.769 0.034 5 0 "[ . 1]" 1
299 1 21 DG H2' 1 21 DG H8 2.500 . 3.000 2.291 2.191 2.551 . 0 0 "[ . 1]" 1
300 1 21 DG H2'' 1 21 DG H8 4.000 . 4.000 3.725 3.645 4.027 0.027 5 0 "[ . 1]" 1
301 1 13 DG H1 1 21 DG H8 4.000 . 5.000 4.390 4.291 4.524 . 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 52
_Distance_constraint_stats_list.Viol_count 211
_Distance_constraint_stats_list.Viol_total 20.107
_Distance_constraint_stats_list.Viol_max 0.032
_Distance_constraint_stats_list.Viol_rms 0.0064
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0039
_Distance_constraint_stats_list.Viol_average_violations_only 0.0095
_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 0.147 0.015 4 0 "[ . 1]"
1 2 DG 0.103 0.012 3 0 "[ . 1]"
1 3 DG 0.537 0.031 8 0 "[ . 1]"
1 6 DA 0.038 0.014 4 0 "[ . 1]"
1 7 DG 0.459 0.031 8 0 "[ . 1]"
1 8 DG 0.215 0.018 1 0 "[ . 1]"
1 9 DG 0.357 0.024 2 0 "[ . 1]"
1 13 DG 0.439 0.024 2 0 "[ . 1]"
1 14 DG 0.273 0.019 10 0 "[ . 1]"
1 15 DG 0.474 0.032 8 0 "[ . 1]"
1 18 DT 0.038 0.014 4 0 "[ . 1]"
1 19 DG 0.552 0.032 8 0 "[ . 1]"
1 20 DG 0.160 0.019 10 0 "[ . 1]"
1 21 DG 0.230 0.017 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 H1 1 9 DG O6 1.950 . 2.050 2.048 2.017 2.062 0.012 3 0 "[ . 1]" 2
2 1 9 DG H1 1 13 DG O6 1.950 . 2.050 2.061 2.056 2.068 0.018 2 0 "[ . 1]" 2
3 1 13 DG H1 1 21 DG O6 1.950 . 2.050 2.062 2.054 2.067 0.017 10 0 "[ . 1]" 2
4 1 1 DG O6 1 21 DG H1 1.950 . 2.050 2.060 2.052 2.065 0.015 4 0 "[ . 1]" 2
5 1 2 DG H1 1 20 DG O6 1.950 . 2.050 2.035 1.957 2.055 0.005 5 0 "[ . 1]" 2
6 1 14 DG O6 1 20 DG H1 1.950 . 2.050 2.061 2.057 2.069 0.019 10 0 "[ . 1]" 2
7 1 8 DG O6 1 14 DG H1 1.950 . 2.050 2.064 2.061 2.068 0.018 1 0 "[ . 1]" 2
8 1 2 DG O6 1 8 DG H1 1.950 . 2.050 1.965 1.924 2.055 0.005 10 0 "[ . 1]" 2
9 1 3 DG H1 1 19 DG O6 1.950 . 2.050 2.064 2.058 2.068 0.018 4 0 "[ . 1]" 2
10 1 15 DG O6 1 19 DG H1 1.950 . 2.050 2.070 2.054 2.082 0.032 8 0 "[ . 1]" 2
11 1 7 DG O6 1 15 DG H1 1.950 . 2.050 2.060 2.056 2.066 0.016 9 0 "[ . 1]" 2
12 1 3 DG O6 1 7 DG H1 1.950 . 2.050 2.070 2.059 2.081 0.031 8 0 "[ . 1]" 2
13 1 1 DG N1 1 9 DG O6 2.950 2.850 3.050 2.883 2.863 2.899 . 0 0 "[ . 1]" 2
14 1 9 DG N1 1 13 DG O6 2.950 2.850 3.050 3.039 3.031 3.050 0.000 2 0 "[ . 1]" 2
15 1 13 DG N1 1 21 DG O6 2.950 2.850 3.050 2.888 2.854 2.918 . 0 0 "[ . 1]" 2
16 1 1 DG O6 1 21 DG N1 2.950 2.850 3.050 3.037 3.026 3.047 . 0 0 "[ . 1]" 2
17 1 2 DG N1 1 20 DG O6 2.950 2.850 3.050 3.036 2.964 3.056 0.006 9 0 "[ . 1]" 2
18 1 14 DG O6 1 20 DG N1 2.950 2.850 3.050 2.974 2.925 3.002 . 0 0 "[ . 1]" 2
19 1 8 DG O6 1 14 DG N1 2.950 2.850 3.050 3.046 3.038 3.053 0.003 10 0 "[ . 1]" 2
20 1 2 DG O6 1 8 DG N1 2.950 2.850 3.050 2.857 2.843 2.890 0.007 9 0 "[ . 1]" 2
21 1 3 DG N1 1 19 DG O6 2.950 2.850 3.050 3.045 3.031 3.051 0.001 4 0 "[ . 1]" 2
22 1 15 DG O6 1 19 DG N1 2.950 2.850 3.050 2.849 2.840 2.871 0.010 2 0 "[ . 1]" 2
23 1 7 DG O6 1 15 DG N1 2.950 2.850 3.050 3.042 3.033 3.050 0.000 9 0 "[ . 1]" 2
24 1 3 DG O6 1 7 DG N1 2.950 2.850 3.050 2.853 2.842 2.881 0.008 8 0 "[ . 1]" 2
25 1 1 DG H21 1 9 DG N7 1.950 . 2.050 1.925 1.859 1.988 . 0 0 "[ . 1]" 2
26 1 9 DG H21 1 13 DG N7 1.950 . 2.050 1.848 1.844 1.854 0.006 2 0 "[ . 1]" 2
27 1 13 DG H21 1 21 DG N7 1.950 . 2.050 1.888 1.848 1.943 0.002 5 0 "[ . 1]" 2
28 1 1 DG N7 1 21 DG H21 1.950 . 2.050 1.896 1.860 1.949 . 0 0 "[ . 1]" 2
29 1 2 DG H21 1 20 DG N7 1.950 . 2.050 2.030 1.990 2.062 0.012 3 0 "[ . 1]" 2
30 1 14 DG N7 1 20 DG H21 1.950 . 2.050 1.949 1.892 2.010 . 0 0 "[ . 1]" 2
31 1 8 DG N7 1 14 DG H21 1.950 . 2.050 1.876 1.860 1.926 . 0 0 "[ . 1]" 2
32 1 2 DG N7 1 8 DG H21 1.950 . 2.050 2.019 1.934 2.052 0.002 9 0 "[ . 1]" 2
33 1 3 DG H21 1 19 DG N7 1.950 . 2.050 1.854 1.850 1.862 . 0 0 "[ . 1]" 2
34 1 15 DG N7 1 19 DG H21 1.950 . 2.050 1.869 1.858 1.890 . 0 0 "[ . 1]" 2
35 1 7 DG N7 1 15 DG H21 1.950 . 2.050 1.860 1.852 1.879 . 0 0 "[ . 1]" 2
36 1 3 DG N7 1 7 DG H21 1.950 . 2.050 1.871 1.856 1.901 . 0 0 "[ . 1]" 2
37 1 1 DG N2 1 9 DG N7 2.950 2.850 3.050 2.924 2.850 2.996 0.000 4 0 "[ . 1]" 2
38 1 9 DG N2 1 13 DG N7 2.950 2.850 3.050 2.832 2.826 2.841 0.024 2 0 "[ . 1]" 2
39 1 13 DG N2 1 21 DG N7 2.950 2.850 3.050 2.884 2.849 2.938 0.001 2 0 "[ . 1]" 2
40 1 1 DG N7 1 21 DG N2 2.950 2.850 3.050 2.886 2.847 2.944 0.003 2 0 "[ . 1]" 2
41 1 2 DG N2 1 20 DG N7 2.950 2.850 3.050 2.988 2.954 3.023 . 0 0 "[ . 1]" 2
42 1 14 DG N7 1 20 DG N2 2.950 2.850 3.050 2.955 2.897 3.016 . 0 0 "[ . 1]" 2
43 1 8 DG N7 1 14 DG N2 2.950 2.850 3.050 2.863 2.844 2.917 0.006 10 0 "[ . 1]" 2
44 1 2 DG N7 1 8 DG N2 2.950 2.850 3.050 3.026 2.931 3.061 0.011 9 0 "[ . 1]" 2
45 1 3 DG N2 1 19 DG N7 2.950 2.850 3.050 2.839 2.833 2.848 0.017 3 0 "[ . 1]" 2
46 1 15 DG N7 1 19 DG N2 2.950 2.850 3.050 2.851 2.832 2.876 0.018 2 0 "[ . 1]" 2
47 1 7 DG N7 1 15 DG N2 2.950 2.850 3.050 2.845 2.836 2.867 0.014 3 0 "[ . 1]" 2
48 1 3 DG N7 1 7 DG N2 2.950 2.850 3.050 2.854 2.835 2.888 0.015 7 0 "[ . 1]" 2
49 1 6 DA N1 1 18 DT N3 2.950 2.850 3.050 3.004 2.904 3.042 . 0 0 "[ . 1]" 2
50 1 6 DA N1 1 18 DT H3 1.950 . 2.050 2.022 1.907 2.064 0.014 4 0 "[ . 1]" 2
51 1 6 DA N6 1 18 DT O2 2.950 2.850 3.050 2.933 2.848 3.049 0.002 3 0 "[ . 1]" 2
52 1 6 DA H61 1 18 DT O2 1.950 . 2.050 1.935 1.849 2.052 0.002 10 0 "[ . 1]" 2
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