NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
369125 |
1b6x   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1b6x
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 225
_Distance_constraint_stats_list.Viol_count 193
_Distance_constraint_stats_list.Viol_total 296.973
_Distance_constraint_stats_list.Viol_max 2.724
_Distance_constraint_stats_list.Viol_rms 0.2838
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0825
_Distance_constraint_stats_list.Viol_average_violations_only 0.3847
_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 DC 14.346 2.391 3 4 [**+-]
1 2 DG 8.476 0.610 1 4 [+**-]
1 3 DT 2.325 0.372 2 0 "[ ]"
1 4 DA 4.476 0.821 4 2 "[- +]"
1 5 DC 9.414 1.608 3 4 [*-+*]
1 6 EDC 7.998 1.608 3 4 [*-+*]
1 7 DC 10.970 2.724 2 4 [*+-*]
1 8 DA 17.096 2.724 2 4 [*+-*]
1 9 DT 7.031 0.482 1 0 "[ ]"
1 10 DG 8.987 1.084 3 4 [**+-]
1 11 DC 4.228 1.084 3 4 [**+-]
2 1 DG 1.073 0.164 2 0 "[ ]"
2 2 DC 1.498 0.164 2 0 "[ ]"
2 3 DA 1.448 0.380 1 0 "[ ]"
2 4 DT 3.068 0.399 4 0 "[ ]"
2 5 DG 1.358 0.212 1 0 "[ ]"
2 6 DG 0.009 0.008 2 0 "[ ]"
2 7 DG 3.009 0.445 4 0 "[ ]"
2 8 DT 2.946 0.438 2 0 "[ ]"
2 9 DA 5.345 0.525 4 1 "[ +]"
2 10 DC 5.815 0.525 4 1 "[ +]"
2 11 DG 3.723 0.645 2 3 "[*+- ]"
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 DC H1' 1 1 DC H2' 2.568 . 3.368 3.026 3.025 3.027 . 0 0 "[ ]" 1
2 1 1 DC H1' 1 1 DC H2'' 2.434 . 3.234 2.431 2.422 2.435 . 0 0 "[ ]" 1
3 1 1 DC H1' 1 1 DC H3' 4.030 3.230 4.830 3.709 3.705 3.716 . 0 0 "[ ]" 1
4 1 1 DC H1' 1 2 DG H8 3.935 3.135 4.735 3.596 3.527 3.644 . 0 0 "[ ]" 1
5 1 1 DC H2' 1 1 DC H3' 2.270 . 3.070 2.424 2.422 2.427 . 0 0 "[ ]" 1
6 1 1 DC H2' 1 2 DG H8 2.802 2.002 3.602 4.022 3.901 4.072 0.470 3 0 "[ ]" 1
7 1 1 DC H2'' 1 1 DC H3' 3.131 2.331 3.931 2.702 2.701 2.706 . 0 0 "[ ]" 1
8 1 1 DC H2'' 1 1 DC H6 2.870 2.070 3.670 3.696 3.656 3.718 0.048 2 0 "[ ]" 1
9 1 1 DC H2'' 1 2 DG H8 2.813 2.013 3.613 2.640 2.600 2.675 . 0 0 "[ ]" 1
10 1 1 DC H3' 1 1 DC H5 3.540 2.740 4.340 6.717 6.699 6.731 2.391 3 4 [**+-] 1
11 1 1 DC H3' 1 2 DG H8 3.948 3.148 4.748 5.319 5.300 5.358 0.610 1 4 [+**-] 1
12 1 1 DC H6 1 2 DG H8 4.111 3.311 4.911 5.089 4.868 5.199 0.288 2 0 "[ ]" 1
13 1 2 DG H1' 1 2 DG H2' 2.377 . 3.177 3.025 3.023 3.026 . 0 0 "[ ]" 1
14 1 2 DG H1' 1 2 DG H3' 3.685 2.885 4.485 3.698 3.691 3.705 . 0 0 "[ ]" 1
15 1 2 DG H1' 1 2 DG H8 3.670 2.870 4.470 3.912 3.911 3.912 . 0 0 "[ ]" 1
16 1 2 DG H2' 1 2 DG H8 2.128 . 2.928 2.350 2.330 2.375 . 0 0 "[ ]" 1
17 1 2 DG H2' 1 3 DT H6 3.083 2.283 3.883 4.219 4.155 4.255 0.372 2 0 "[ ]" 1
18 1 2 DG H2'' 1 2 DG H3' 1.910 . 2.710 2.727 2.720 2.738 0.028 4 0 "[ ]" 1
19 1 2 DG H2'' 1 2 DG H8 2.502 . 3.302 3.635 3.580 3.660 0.358 1 0 "[ ]" 1
20 1 2 DG H3' 1 2 DG H8 3.848 3.048 4.648 4.649 4.633 4.669 0.021 1 0 "[ ]" 1
21 1 2 DG H8 1 3 DT H6 4.176 3.376 4.976 5.221 5.050 5.315 0.339 2 0 "[ ]" 1
22 1 3 DT H1' 1 3 DT H2' 2.783 . 3.583 3.032 3.031 3.033 . 0 0 "[ ]" 1
23 1 3 DT H1' 1 3 DT H2'' 2.134 . 2.934 2.458 2.454 2.467 . 0 0 "[ ]" 1
24 1 3 DT H1' 1 3 DT H6 3.366 2.566 4.166 3.758 3.756 3.759 . 0 0 "[ ]" 1
25 1 3 DT H1' 1 4 DA H8 3.845 3.045 4.645 3.710 3.657 3.760 . 0 0 "[ ]" 1
26 1 3 DT H2' 1 3 DT H6 2.071 . 2.871 2.041 2.035 2.051 . 0 0 "[ ]" 1
27 1 3 DT H2' 1 4 DA H8 3.287 2.487 4.087 4.027 4.006 4.046 . 0 0 "[ ]" 1
28 1 3 DT H2'' 1 3 DT H6 2.870 2.070 3.670 3.367 3.341 3.389 . 0 0 "[ ]" 1
29 1 3 DT H2'' 1 4 DA H8 2.900 2.100 3.700 2.741 2.723 2.749 . 0 0 "[ ]" 1
30 1 3 DT H3' 1 4 DA H8 4.484 4.084 5.684 5.451 5.432 5.461 . 0 0 "[ ]" 1
31 1 3 DT H6 1 4 DA H8 3.897 3.097 4.697 4.501 4.468 4.558 . 0 0 "[ ]" 1
32 1 4 DA H1' 1 4 DA H2 4.357 3.957 5.557 4.538 4.531 4.544 . 0 0 "[ ]" 1
33 1 4 DA H1' 1 4 DA H2'' 2.207 . 3.007 2.483 2.481 2.484 . 0 0 "[ ]" 1
34 1 4 DA H1' 1 4 DA H3' 3.295 2.495 4.095 3.718 3.715 3.720 . 0 0 "[ ]" 1
35 1 4 DA H1' 1 4 DA H8 3.524 2.724 4.324 3.907 3.906 3.908 . 0 0 "[ ]" 1
36 1 4 DA H1' 1 5 DC H6 3.824 3.024 4.624 3.541 3.275 3.797 . 0 0 "[ ]" 1
37 1 4 DA H2 1 5 DC H1' 4.288 3.888 5.488 4.281 4.206 4.374 . 0 0 "[ ]" 1
38 1 4 DA H2 2 9 DA H1' 4.212 3.812 5.412 4.466 4.415 4.485 . 0 0 "[ ]" 1
39 1 4 DA H2 2 9 DA H2 3.413 2.613 4.213 3.763 3.714 3.780 . 0 0 "[ ]" 1
40 1 4 DA H2' 1 4 DA H8 2.270 . 3.070 2.249 2.243 2.257 . 0 0 "[ ]" 1
41 1 4 DA H2' 1 5 DC H6 3.391 2.591 4.191 4.233 4.199 4.276 0.085 4 0 "[ ]" 1
42 1 4 DA H2'' 1 4 DA H8 3.073 2.273 3.873 3.501 3.489 3.526 . 0 0 "[ ]" 1
43 1 4 DA H3' 1 4 DA H8 3.571 2.771 4.371 4.564 4.553 4.578 0.207 2 0 "[ ]" 1
44 1 4 DA H3' 1 5 DC H6 4.002 3.202 4.802 5.073 4.868 5.246 0.444 2 0 "[ ]" 1
45 1 4 DA H8 1 5 DC H6 3.780 2.980 4.580 5.192 5.051 5.401 0.821 4 2 "[- +]" 1
46 1 5 DC H1' 1 5 DC Q2' 2.268 2.027 3.068 2.359 2.331 2.385 . 0 0 "[ ]" 1
47 1 5 DC H1' 1 5 DC H6 3.784 2.984 4.584 3.743 3.728 3.754 . 0 0 "[ ]" 1
48 1 5 DC H1' 1 6 EDC H6 4.200 3.400 5.000 3.977 3.727 4.276 . 0 0 "[ ]" 1
49 1 5 DC Q2' 1 5 DC H3' 2.682 . 3.177 2.273 2.245 2.301 . 0 0 "[ ]" 1
50 1 5 DC Q2' 1 5 DC H6 2.874 2.074 3.047 2.092 2.059 2.130 0.015 2 0 "[ ]" 1
51 1 5 DC Q2' 1 6 EDC H1' 3.599 2.799 4.399 3.957 3.004 4.995 0.596 2 1 "[ + ]" 1
52 1 5 DC Q2' 1 6 EDC H5 3.525 2.931 4.325 3.490 3.045 3.933 . 0 0 "[ ]" 1
53 1 5 DC Q2' 1 6 EDC H6 3.824 3.024 4.624 2.321 2.071 2.507 0.953 4 4 [*-*+] 1
54 1 5 DC H6 1 6 EDC H6 2.642 . 3.442 3.960 3.228 5.050 1.608 3 1 "[ + ]" 1
55 1 6 EDC H1' 1 6 EDC H3' 3.535 2.735 4.335 3.348 2.277 3.753 0.458 1 0 "[ ]" 1
56 1 6 EDC H1' 1 6 EDC H6 3.233 2.433 4.033 3.365 2.393 3.705 0.040 1 0 "[ ]" 1
57 1 6 EDC H3' 1 6 EDC H6 2.591 . 3.391 2.884 2.207 4.508 1.117 1 1 "[+ ]" 1
58 1 6 EDC H6 1 7 DC H5 4.565 3.765 5.365 4.788 4.318 5.465 0.100 1 0 "[ ]" 1
59 1 6 EDC H7 2 4 DT C7 6.000 5.500 7.700 5.420 5.101 5.705 0.399 4 0 "[ ]" 1
60 1 6 EDC H7 2 6 DG H1 5.000 4.700 8.500 6.414 6.312 6.538 . 0 0 "[ ]" 1
61 1 6 EDC H8 2 6 DG H1 3.500 2.800 4.000 3.930 3.854 4.008 0.008 2 0 "[ ]" 1
62 1 7 DC H1' 1 7 DC H2' 2.701 . 3.501 3.026 3.024 3.029 . 0 0 "[ ]" 1
63 1 7 DC H1' 1 7 DC H2'' 2.638 . 3.438 2.417 2.393 2.431 . 0 0 "[ ]" 1
64 1 7 DC H1' 1 7 DC H3' 3.709 2.909 4.509 3.694 3.668 3.726 . 0 0 "[ ]" 1
65 1 7 DC H1' 1 7 DC H6 3.502 2.702 4.302 3.757 3.751 3.766 . 0 0 "[ ]" 1
66 1 7 DC H1' 1 8 DA H8 3.223 2.423 4.023 3.234 3.167 3.322 . 0 0 "[ ]" 1
67 1 7 DC H2' 1 7 DC H3' 2.204 . 3.004 2.403 2.393 2.414 . 0 0 "[ ]" 1
68 1 7 DC H2' 1 8 DA H8 3.683 2.883 4.483 4.240 4.113 4.393 . 0 0 "[ ]" 1
69 1 7 DC H2'' 1 7 DC H6 2.692 . 3.492 3.422 3.310 3.561 0.069 3 0 "[ ]" 1
70 1 7 DC H2'' 1 8 DA H8 2.904 2.104 3.704 2.705 2.605 2.877 . 0 0 "[ ]" 1
71 1 7 DC H3' 1 7 DC H6 3.543 2.743 4.343 4.286 4.235 4.339 . 0 0 "[ ]" 1
72 1 7 DC H3' 1 8 DA H1' 4.496 4.096 5.696 8.396 8.373 8.420 2.724 2 4 [*+-*] 1
73 1 7 DC H6 1 8 DA H8 4.516 3.716 5.316 5.051 4.917 5.191 . 0 0 "[ ]" 1
74 1 8 DA H1' 1 8 DA H2 4.334 3.934 5.534 4.560 4.541 4.569 . 0 0 "[ ]" 1
75 1 8 DA H1' 1 8 DA H8 3.733 2.933 4.533 3.910 3.907 3.912 . 0 0 "[ ]" 1
76 1 8 DA H1' 1 9 DT H6 3.587 2.787 4.387 3.383 3.358 3.403 . 0 0 "[ ]" 1
77 1 8 DA H2 1 9 DT H1' 3.895 3.095 4.695 4.319 4.293 4.369 . 0 0 "[ ]" 1
78 1 8 DA H2' 1 8 DA H8 2.097 . 2.897 2.205 2.196 2.219 . 0 0 "[ ]" 1
79 1 8 DA H2' 1 9 DT H6 2.898 2.098 3.698 4.105 4.074 4.151 0.453 1 0 "[ ]" 1
80 1 8 DA H2'' 1 8 DA H8 3.144 2.344 3.944 3.553 3.539 3.561 . 0 0 "[ ]" 1
81 1 8 DA H2'' 1 9 DT H6 2.551 . 3.351 2.520 2.495 2.554 . 0 0 "[ ]" 1
82 1 8 DA H3' 1 8 DA H8 3.299 2.499 4.099 4.468 4.448 4.487 0.388 1 0 "[ ]" 1
83 1 8 DA H3' 1 9 DT H6 3.968 3.168 4.768 5.121 5.101 5.147 0.379 1 0 "[ ]" 1
84 1 8 DA H8 1 9 DT H6 3.834 3.034 4.634 5.079 5.063 5.116 0.482 1 0 "[ ]" 1
85 1 9 DT H1' 1 9 DT H2' 2.639 . 3.439 3.031 3.030 3.032 . 0 0 "[ ]" 1
86 1 9 DT H1' 1 9 DT H2'' 2.135 . 2.935 2.465 2.464 2.466 . 0 0 "[ ]" 1
87 1 9 DT H1' 1 9 DT H6 3.931 3.131 4.731 3.756 3.754 3.757 . 0 0 "[ ]" 1
88 1 9 DT H1' 1 10 DG H8 4.246 3.446 5.046 3.736 3.707 3.767 . 0 0 "[ ]" 1
89 1 9 DT H2' 1 9 DT H3' 2.211 . 3.011 2.411 2.408 2.416 . 0 0 "[ ]" 1
90 1 9 DT H2' 1 9 DT H6 2.129 . 2.929 2.046 2.042 2.052 . 0 0 "[ ]" 1
91 1 9 DT H2' 1 10 DG H8 3.074 2.274 3.874 3.987 3.961 4.009 0.135 1 0 "[ ]" 1
92 1 9 DT H2'' 1 9 DT H3' 2.277 . 3.077 2.725 2.724 2.727 . 0 0 "[ ]" 1
93 1 9 DT H2'' 1 9 DT H6 2.879 2.079 3.679 3.346 3.334 3.367 . 0 0 "[ ]" 1
94 1 9 DT H2'' 1 10 DG H8 2.941 2.141 3.741 2.762 2.727 2.787 . 0 0 "[ ]" 1
95 1 9 DT H3' 1 9 DT H6 3.451 2.651 4.251 4.342 4.335 4.348 0.097 4 0 "[ ]" 1
96 1 9 DT H3' 1 10 DG H8 4.338 3.538 5.138 5.487 5.452 5.512 0.374 1 0 "[ ]" 1
97 1 9 DT H6 1 10 DG H8 4.115 3.315 4.915 4.338 4.280 4.389 . 0 0 "[ ]" 1
98 1 10 DG H1' 1 10 DG H2' 2.144 . 2.944 3.025 3.024 3.027 0.083 4 0 "[ ]" 1
99 1 10 DG H1' 1 10 DG H2'' 2.800 . 3.600 2.494 2.493 2.494 . 0 0 "[ ]" 1
100 1 10 DG H1' 1 10 DG H3' 3.536 2.736 4.336 3.696 3.693 3.699 . 0 0 "[ ]" 1
101 1 10 DG H1' 1 10 DG H8 3.996 3.196 4.796 3.906 3.904 3.908 . 0 0 "[ ]" 1
102 1 10 DG H1' 1 11 DC H6 3.357 2.557 4.157 3.034 3.013 3.051 . 0 0 "[ ]" 1
103 1 10 DG H2' 1 10 DG H8 2.787 . 3.587 2.261 2.247 2.273 . 0 0 "[ ]" 1
104 1 10 DG H2' 1 11 DC H5 3.364 2.564 4.164 3.971 3.943 3.985 . 0 0 "[ ]" 1
105 1 10 DG H2'' 1 10 DG H8 2.178 . 2.978 3.443 3.429 3.462 0.484 1 0 "[ ]" 1
106 1 10 DG H2'' 1 11 DC H5 3.499 2.699 4.299 3.139 3.107 3.170 . 0 0 "[ ]" 1
107 1 10 DG H2'' 1 11 DC H6 2.622 . 3.422 2.528 2.522 2.530 . 0 0 "[ ]" 1
108 1 10 DG H3' 1 10 DG H8 3.634 2.834 4.434 4.616 4.611 4.620 0.186 1 0 "[ ]" 1
109 1 10 DG H3' 1 11 DC H5 3.913 3.113 4.713 5.770 5.741 5.797 1.084 3 4 [**+-] 1
110 1 10 DG H8 1 11 DC H5 3.751 2.951 4.551 3.809 3.768 3.852 . 0 0 "[ ]" 1
111 1 10 DG H8 1 11 DC H6 4.038 3.238 4.838 4.775 4.740 4.805 . 0 0 "[ ]" 1
112 1 11 DC H1' 1 11 DC H3' 3.760 2.960 4.560 3.717 3.717 3.718 . 0 0 "[ ]" 1
113 1 11 DC H1' 1 11 DC H6 3.660 2.860 4.460 3.666 3.663 3.670 . 0 0 "[ ]" 1
114 1 11 DC H3' 1 11 DC H5 3.969 3.169 4.769 4.672 4.657 4.681 . 0 0 "[ ]" 1
115 1 11 DC H3' 1 11 DC H6 3.044 2.244 3.844 2.621 2.595 2.641 . 0 0 "[ ]" 1
116 2 1 DG H1' 2 1 DG H2' 2.273 . 3.073 3.024 3.023 3.025 . 0 0 "[ ]" 1
117 2 1 DG H1' 2 1 DG H3' 3.937 3.137 4.737 3.664 3.658 3.672 . 0 0 "[ ]" 1
118 2 1 DG H1' 2 1 DG H8 4.566 3.766 5.366 3.918 3.916 3.920 . 0 0 "[ ]" 1
119 2 1 DG H1' 2 2 DC H6 3.101 2.301 3.901 3.249 3.194 3.271 . 0 0 "[ ]" 1
120 2 1 DG H2' 2 1 DG H3' 2.039 . 2.839 2.464 2.463 2.465 . 0 0 "[ ]" 1
121 2 1 DG H2' 2 2 DC H5 2.794 . 3.594 3.739 3.707 3.758 0.164 2 0 "[ ]" 1
122 2 1 DG H2'' 2 1 DG H3' 2.580 . 3.380 2.713 2.711 2.716 . 0 0 "[ ]" 1
123 2 1 DG H2'' 2 1 DG H8 3.121 2.321 3.921 3.908 3.893 3.920 . 0 0 "[ ]" 1
124 2 1 DG H2'' 2 2 DC H5 2.988 2.188 3.788 2.760 2.722 2.785 . 0 0 "[ ]" 1
125 2 1 DG H2'' 2 2 DC H6 2.490 . 3.290 2.545 2.537 2.552 . 0 0 "[ ]" 1
126 2 1 DG H3' 2 1 DG H8 4.191 3.391 4.991 4.859 4.828 4.883 . 0 0 "[ ]" 1
127 2 1 DG H3' 2 2 DC H6 4.006 3.206 4.806 4.930 4.918 4.944 0.138 1 0 "[ ]" 1
128 2 1 DG H8 2 2 DC H5 4.461 3.661 5.261 4.557 4.542 4.582 . 0 0 "[ ]" 1
129 2 2 DC H1' 2 2 DC Q2' 2.039 . 2.839 2.353 2.352 2.354 . 0 0 "[ ]" 1
130 2 2 DC H1' 2 2 DC H6 3.660 2.860 4.460 3.761 3.758 3.763 . 0 0 "[ ]" 1
131 2 2 DC H1' 2 3 DA H8 3.420 2.620 4.220 3.311 3.278 3.358 . 0 0 "[ ]" 1
132 2 2 DC Q2' 2 2 DC H3' 2.184 . 2.984 2.248 2.248 2.249 . 0 0 "[ ]" 1
133 2 2 DC Q2' 2 2 DC H5 4.044 3.244 4.844 4.155 4.155 4.156 . 0 0 "[ ]" 1
134 2 2 DC Q2' 2 2 DC H6 2.963 2.163 3.763 2.057 2.049 2.063 0.114 4 0 "[ ]" 1
135 2 2 DC Q2' 2 3 DA H8 2.740 2.443 3.540 2.666 2.641 2.697 . 0 0 "[ ]" 1
136 2 2 DC H3' 2 2 DC H6 4.288 3.488 5.088 4.262 4.258 4.268 . 0 0 "[ ]" 1
137 2 2 DC H3' 2 3 DA H8 4.500 4.100 5.700 5.319 5.285 5.371 . 0 0 "[ ]" 1
138 2 2 DC H6 2 3 DA H8 4.687 4.287 5.887 5.068 5.037 5.120 . 0 0 "[ ]" 1
139 2 3 DA H1' 2 3 DA H2 4.331 3.931 5.531 4.561 4.549 4.567 . 0 0 "[ ]" 1
140 2 3 DA H1' 2 3 DA H8 3.379 2.579 4.179 3.906 3.906 3.908 . 0 0 "[ ]" 1
141 2 3 DA H1' 2 4 DT H6 3.543 2.743 4.343 3.395 3.378 3.443 . 0 0 "[ ]" 1
142 2 3 DA H2 2 4 DT H1' 3.781 2.981 4.581 4.213 4.198 4.229 . 0 0 "[ ]" 1
143 2 3 DA H2' 2 3 DA H8 2.150 . 2.950 2.189 2.176 2.207 . 0 0 "[ ]" 1
144 2 3 DA H2'' 2 3 DA H8 2.995 2.195 3.795 3.503 3.489 3.513 . 0 0 "[ ]" 1
145 2 3 DA H2'' 2 4 DT H6 2.542 . 3.342 2.552 2.538 2.569 . 0 0 "[ ]" 1
146 2 3 DA H3' 2 3 DA H8 3.692 2.892 4.492 4.490 4.477 4.511 0.019 1 0 "[ ]" 1
147 2 3 DA H3' 2 4 DT H6 4.038 3.238 4.838 5.195 5.173 5.218 0.380 1 0 "[ ]" 1
148 2 3 DA H8 2 4 DT H6 4.259 3.459 5.059 4.885 4.864 4.915 . 0 0 "[ ]" 1
149 2 4 DT H1' 2 4 DT H2' 2.738 . 3.538 3.028 3.027 3.029 . 0 0 "[ ]" 1
150 2 4 DT H1' 2 4 DT H2'' 2.224 . 3.024 2.468 2.465 2.471 . 0 0 "[ ]" 1
151 2 4 DT H1' 2 4 DT H6 3.520 2.720 4.320 3.751 3.750 3.752 . 0 0 "[ ]" 1
152 2 4 DT H1' 2 5 DG H8 4.052 3.252 4.852 3.612 3.440 3.727 . 0 0 "[ ]" 1
153 2 4 DT H2' 2 4 DT H3' 2.270 . 3.070 2.415 2.413 2.417 . 0 0 "[ ]" 1
154 2 4 DT H2' 2 4 DT H6 2.215 . 3.015 2.064 2.057 2.069 . 0 0 "[ ]" 1
155 2 4 DT H2' 2 5 DG H8 3.233 2.433 4.033 4.160 4.098 4.245 0.212 1 0 "[ ]" 1
156 2 4 DT H2'' 2 4 DT H3' 2.561 . 3.361 2.715 2.714 2.718 . 0 0 "[ ]" 1
157 2 4 DT H2'' 2 4 DT H6 3.248 2.448 4.048 3.309 3.291 3.324 . 0 0 "[ ]" 1
158 2 4 DT H2'' 2 5 DG H8 3.010 2.210 3.810 2.804 2.755 2.827 . 0 0 "[ ]" 1
159 2 4 DT H3' 2 4 DT H6 3.575 2.775 4.375 4.394 4.386 4.405 0.030 1 0 "[ ]" 1
160 2 4 DT H3' 2 5 DG H8 4.574 3.774 5.374 5.494 5.391 5.530 0.156 3 0 "[ ]" 1
161 2 5 DG H1 2 6 DG H1 4.500 2.500 5.000 3.991 3.762 4.324 . 0 0 "[ ]" 1
162 2 5 DG H1' 2 5 DG H2' 2.633 . 3.433 3.027 3.026 3.030 . 0 0 "[ ]" 1
163 2 5 DG H1' 2 5 DG H2'' 2.236 . 3.036 2.473 2.464 2.478 . 0 0 "[ ]" 1
164 2 5 DG H1' 2 5 DG H3' 3.237 2.437 4.037 3.693 3.678 3.717 . 0 0 "[ ]" 1
165 2 5 DG H1' 2 5 DG H8 3.917 3.117 4.717 3.911 3.904 3.916 . 0 0 "[ ]" 1
166 2 5 DG H2' 2 5 DG H8 2.238 . 3.038 2.315 2.298 2.330 . 0 0 "[ ]" 1
167 2 5 DG H2'' 2 5 DG H8 2.870 2.070 3.670 3.534 3.449 3.592 . 0 0 "[ ]" 1
168 2 5 DG H2'' 2 6 DG H8 2.789 . 3.589 3.140 3.055 3.232 . 0 0 "[ ]" 1
169 2 5 DG H3' 2 5 DG H8 3.783 2.983 4.583 4.676 4.631 4.694 0.111 2 0 "[ ]" 1
170 2 6 DG H1 2 7 DG H1 4.000 2.500 4.700 3.981 3.710 4.194 . 0 0 "[ ]" 1
171 2 6 DG H1' 2 6 DG H8 3.332 2.532 4.132 3.916 3.909 3.920 . 0 0 "[ ]" 1
172 2 6 DG H1' 2 7 DG H8 3.216 2.416 4.016 3.157 3.027 3.395 . 0 0 "[ ]" 1
173 2 7 DG H1' 2 7 DG H2' 2.551 . 3.351 3.027 3.022 3.032 . 0 0 "[ ]" 1
174 2 7 DG H1' 2 7 DG H3' 3.295 2.495 4.095 3.739 3.698 3.768 . 0 0 "[ ]" 1
175 2 7 DG H1' 2 7 DG H8 3.649 2.849 4.449 3.909 3.900 3.914 . 0 0 "[ ]" 1
176 2 7 DG H2' 2 8 DT H6 2.922 2.122 3.722 3.839 3.734 3.933 0.211 4 0 "[ ]" 1
177 2 7 DG H2'' 2 7 DG H3' 2.492 . 3.292 2.709 2.703 2.718 . 0 0 "[ ]" 1
178 2 7 DG H2'' 2 7 DG H8 3.211 2.411 4.011 3.625 3.574 3.694 . 0 0 "[ ]" 1
179 2 7 DG H3' 2 7 DG H8 3.412 2.612 4.212 4.557 4.487 4.657 0.445 4 0 "[ ]" 1
180 2 7 DG H8 2 8 DT H6 3.768 2.968 4.568 4.859 4.669 5.006 0.438 2 0 "[ ]" 1
181 2 8 DT H1' 2 8 DT H2' 2.818 2.018 3.618 3.033 3.032 3.033 . 0 0 "[ ]" 1
182 2 8 DT H1' 2 8 DT H2'' 2.156 . 2.956 2.466 2.463 2.469 . 0 0 "[ ]" 1
183 2 8 DT H1' 2 8 DT H6 3.584 2.784 4.384 3.753 3.751 3.756 . 0 0 "[ ]" 1
184 2 8 DT H1' 2 9 DA H8 4.005 3.205 4.805 3.579 3.547 3.596 . 0 0 "[ ]" 1
185 2 8 DT H2' 2 8 DT H6 2.083 . 2.883 2.044 2.041 2.050 . 0 0 "[ ]" 1
186 2 8 DT H2' 2 9 DA H8 3.607 2.807 4.407 4.195 4.180 4.208 . 0 0 "[ ]" 1
187 2 8 DT H2'' 2 8 DT H6 2.736 . 3.536 3.316 3.302 3.342 . 0 0 "[ ]" 1
188 2 8 DT H2'' 2 9 DA H8 2.705 . 3.505 2.735 2.727 2.742 . 0 0 "[ ]" 1
189 2 8 DT H3' 2 9 DA H8 4.272 3.472 5.072 5.401 5.385 5.416 0.344 2 0 "[ ]" 1
190 2 9 DA H1' 2 9 DA H2 4.503 4.103 5.703 4.560 4.557 4.565 . 0 0 "[ ]" 1
191 2 9 DA H1' 2 9 DA H2' 2.408 . 3.208 3.035 3.035 3.036 . 0 0 "[ ]" 1
192 2 9 DA H1' 2 9 DA H2'' 2.150 . 2.950 2.484 2.481 2.490 . 0 0 "[ ]" 1
193 2 9 DA H1' 2 9 DA H3' 3.595 2.795 4.395 3.741 3.737 3.748 . 0 0 "[ ]" 1
194 2 9 DA H1' 2 9 DA H8 3.843 3.043 4.643 3.903 3.901 3.905 . 0 0 "[ ]" 1
195 2 9 DA H1' 2 10 DC H6 3.443 2.643 4.243 3.365 3.252 3.407 . 0 0 "[ ]" 1
196 2 9 DA H2' 2 9 DA H8 2.102 . 2.902 2.193 2.188 2.197 . 0 0 "[ ]" 1
197 2 9 DA H2' 2 10 DC H5 3.549 2.749 4.349 4.055 3.988 4.105 . 0 0 "[ ]" 1
198 2 9 DA H2' 2 10 DC H6 2.840 2.040 3.640 4.100 4.071 4.165 0.525 4 1 "[ +]" 1
199 2 9 DA H2'' 2 9 DA H3' 2.513 . 3.313 2.717 2.715 2.719 . 0 0 "[ ]" 1
200 2 9 DA H2'' 2 9 DA H8 2.789 . 3.589 3.450 3.445 3.457 . 0 0 "[ ]" 1
201 2 9 DA H2'' 2 10 DC H5 3.253 2.453 4.053 3.390 3.203 3.479 . 0 0 "[ ]" 1
202 2 9 DA H2'' 2 10 DC H6 2.517 . 3.317 2.554 2.544 2.563 . 0 0 "[ ]" 1
203 2 9 DA H3' 2 9 DA H8 3.572 2.772 4.372 4.522 4.510 4.530 0.158 3 0 "[ ]" 1
204 2 9 DA H3' 2 10 DC H6 3.979 3.179 4.779 5.176 5.128 5.206 0.427 2 0 "[ ]" 1
205 2 9 DA H8 2 10 DC H5 3.987 3.187 4.787 3.813 3.769 3.888 . 0 0 "[ ]" 1
206 2 10 DC H1' 2 10 DC H2'' 2.264 . 3.064 2.460 2.451 2.463 . 0 0 "[ ]" 1
207 2 10 DC H1' 2 10 DC H3' 3.830 3.030 4.630 3.662 3.656 3.671 . 0 0 "[ ]" 1
208 2 10 DC H1' 2 10 DC H6 3.344 2.544 4.144 3.760 3.758 3.763 . 0 0 "[ ]" 1
209 2 10 DC H1' 2 11 DG H8 3.875 3.075 4.675 3.566 3.424 3.943 . 0 0 "[ ]" 1
210 2 10 DC H2' 2 10 DC H3' 2.187 . 2.987 2.421 2.416 2.431 . 0 0 "[ ]" 1
211 2 10 DC H2' 2 10 DC H5 3.466 2.666 4.266 4.435 4.424 4.453 0.187 4 0 "[ ]" 1
212 2 10 DC H2' 2 10 DC H6 2.098 . 2.898 2.110 2.093 2.150 . 0 0 "[ ]" 1
213 2 10 DC H2' 2 11 DG H8 3.286 2.486 4.086 4.294 4.010 4.421 0.335 2 0 "[ ]" 1
214 2 10 DC H2'' 2 10 DC H3' 2.960 2.160 3.760 2.709 2.708 2.710 . 0 0 "[ ]" 1
215 2 10 DC H2'' 2 10 DC H6 2.868 2.068 3.668 3.397 3.356 3.478 . 0 0 "[ ]" 1
216 2 10 DC H2'' 2 11 DG H8 3.269 2.469 4.069 2.978 2.955 2.988 . 0 0 "[ ]" 1
217 2 10 DC H3' 2 10 DC H6 4.284 3.484 5.084 4.408 4.398 4.414 . 0 0 "[ ]" 1
218 2 10 DC H6 2 11 DG H8 3.763 2.963 4.563 4.702 4.317 4.895 0.332 2 0 "[ ]" 1
219 2 11 DG H1' 2 11 DG H3' 3.685 2.885 4.485 3.687 3.669 3.727 . 0 0 "[ ]" 1
220 2 11 DG H1' 2 11 DG H8 3.579 2.779 4.379 3.905 3.878 3.914 . 0 0 "[ ]" 1
221 2 11 DG H2' 2 11 DG H3' 2.393 . 3.193 2.463 2.452 2.477 . 0 0 "[ ]" 1
222 2 11 DG H2' 2 11 DG H8 2.231 . 3.031 2.453 2.354 2.713 . 0 0 "[ ]" 1
223 2 11 DG H2'' 2 11 DG H3' 2.715 . 3.515 2.778 2.706 2.995 . 0 0 "[ ]" 1
224 2 11 DG H2'' 2 11 DG H8 3.181 2.381 3.981 3.713 3.570 4.102 0.121 4 0 "[ ]" 1
225 2 11 DG H3' 2 11 DG H8 3.303 2.503 4.103 4.233 2.729 4.748 0.645 2 3 "[*+- ]" 1
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