NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
553640 |
2lxv   |
18699 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lxv
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 244
_Distance_constraint_stats_list.Viol_count 334
_Distance_constraint_stats_list.Viol_total 949.316
_Distance_constraint_stats_list.Viol_max 2.767
_Distance_constraint_stats_list.Viol_rms 0.2114
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0322
_Distance_constraint_stats_list.Viol_average_violations_only 0.2584
_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
2 1 DG 34.838 2.767 5 11 [****+**-***]
2 2 DG 3.965 0.166 6 0 "[ . 1 ]"
2 3 DG 1.711 0.126 6 0 "[ . 1 ]"
2 4 DT 0.000 0.000 . 0 "[ . 1 ]"
2 5 DG 37.079 2.767 5 11 [****+-*****]
2 6 DG 1.051 0.096 6 0 "[ . 1 ]"
2 7 DG 3.669 0.127 6 0 "[ . 1 ]"
2 8 DT 0.055 0.014 6 0 "[ . 1 ]"
2 9 DT 0.460 0.056 7 0 "[ . 1 ]"
2 10 DG 23.249 1.665 3 11 [**+*****-**]
2 11 DG 1.862 0.103 5 0 "[ . 1 ]"
2 12 DG 3.612 0.140 4 0 "[ . 1 ]"
2 13 DT 0.408 0.053 4 0 "[ . 1 ]"
2 14 DG 29.373 1.665 3 11 [**+**-*****]
2 15 DG 9.315 0.810 9 11 [*******-+**]
2 16 DG 1.346 0.103 9 0 "[ . 1 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 1 DG H1 2 2 DG H1 3.500 2.450 4.550 3.468 3.414 3.547 . 0 0 "[ . 1 ]" 1
2 2 1 DG H1 2 5 DG H8 4.000 2.800 5.200 4.971 4.840 5.082 . 0 0 "[ . 1 ]" 1
3 2 1 DG H1 2 14 DG H1 4.500 3.150 5.850 4.548 4.536 4.560 . 0 0 "[ . 1 ]" 1
4 2 1 DG H1' 2 1 DG H2' 2.840 . 3.690 3.027 3.024 3.031 . 0 0 "[ . 1 ]" 1
5 2 1 DG H1' 2 1 DG H2'' 2.630 . 3.420 2.365 2.351 2.377 . 0 0 "[ . 1 ]" 1
6 2 1 DG H1' 2 1 DG H8 3.670 2.570 4.770 3.616 3.589 3.640 . 0 0 "[ . 1 ]" 1
7 2 1 DG H1' 2 5 DG H8 4.490 3.140 5.840 8.526 8.440 8.607 2.767 5 11 [****+**-***] 1
8 2 1 DG H2' 2 1 DG H3' 2.600 . 3.380 2.366 2.356 2.374 . 0 0 "[ . 1 ]" 1
9 2 1 DG H2' 2 1 DG H4' 3.690 2.580 4.800 3.821 3.813 3.829 . 0 0 "[ . 1 ]" 1
10 2 1 DG H2' 2 2 DG H8 2.870 2.010 3.730 2.360 2.298 2.415 . 0 0 "[ . 1 ]" 1
11 2 1 DG H2' 2 15 DG H1 5.000 3.500 6.500 5.389 5.246 5.581 . 0 0 "[ . 1 ]" 1
12 2 1 DG H2'' 2 1 DG H3' 2.820 . 3.670 2.679 2.672 2.687 . 0 0 "[ . 1 ]" 1
13 2 1 DG H2'' 2 1 DG H8 3.220 2.250 4.190 4.368 4.329 4.446 0.256 2 0 "[ . 1 ]" 1
14 2 1 DG H2'' 2 15 DG H1 5.000 3.500 6.500 6.318 6.155 6.518 0.018 5 0 "[ . 1 ]" 1
15 2 1 DG H3' 2 1 DG H4' 3.390 2.370 4.410 2.708 2.697 2.718 . 0 0 "[ . 1 ]" 1
16 2 1 DG H3' 2 1 DG Q5' 2.650 . 3.450 2.357 2.329 2.386 . 0 0 "[ . 1 ]" 1
17 2 1 DG H3' 2 1 DG H8 3.510 2.460 4.560 4.670 4.649 4.731 0.171 2 0 "[ . 1 ]" 1
18 2 1 DG H3' 2 2 DG H8 3.550 2.480 4.620 3.912 3.816 4.052 . 0 0 "[ . 1 ]" 1
19 2 1 DG H4' 2 1 DG Q5' . 2.430 2.690 2.412 2.344 2.470 0.086 4 0 "[ . 1 ]" 1
20 2 1 DG Q5' 2 1 DG H8 3.130 2.190 4.070 2.701 2.652 2.771 . 0 0 "[ . 1 ]" 1
21 2 1 DG Q5' 2 2 DG H8 . 2.920 4.160 4.314 4.303 4.326 0.166 6 0 "[ . 1 ]" 1
22 2 1 DG H8 2 2 DG H8 4.180 2.930 5.430 5.106 5.025 5.266 . 0 0 "[ . 1 ]" 1
23 2 1 DG H8 2 14 DG H1 4.000 2.800 5.200 5.002 4.871 5.077 . 0 0 "[ . 1 ]" 1
24 2 2 DG H1 2 3 DG H1 3.500 2.450 4.550 3.471 3.411 3.549 . 0 0 "[ . 1 ]" 1
25 2 2 DG H1 2 5 DG H2' 5.000 3.500 6.500 6.007 5.820 6.124 . 0 0 "[ . 1 ]" 1
26 2 2 DG H1 2 5 DG H2'' 5.000 3.500 6.500 6.549 6.478 6.568 0.068 10 0 "[ . 1 ]" 1
27 2 2 DG H1 2 6 DG H1 4.500 3.150 5.850 4.549 4.540 4.561 . 0 0 "[ . 1 ]" 1
28 2 2 DG H1 2 6 DG H8 4.000 2.800 5.200 4.829 4.718 4.912 . 0 0 "[ . 1 ]" 1
29 2 2 DG H1 2 15 DG H1 4.500 3.150 5.850 4.541 4.531 4.562 . 0 0 "[ . 1 ]" 1
30 2 2 DG H1' 2 2 DG H2' 2.770 . 3.600 3.044 3.031 3.059 . 0 0 "[ . 1 ]" 1
31 2 2 DG H1' 2 2 DG H2'' 2.720 . 3.540 2.387 2.359 2.433 . 0 0 "[ . 1 ]" 1
32 2 2 DG H1' 2 3 DG H8 3.270 2.290 4.250 3.676 3.343 3.823 . 0 0 "[ . 1 ]" 1
33 2 2 DG H1' 2 5 DG H8 4.570 3.200 5.940 5.809 5.719 5.929 . 0 0 "[ . 1 ]" 1
34 2 2 DG H2' 2 2 DG H4' 3.160 2.210 4.110 3.869 3.846 3.876 . 0 0 "[ . 1 ]" 1
35 2 2 DG H2' 2 2 DG H8 2.560 . 3.330 2.399 2.350 2.420 . 0 0 "[ . 1 ]" 1
36 2 2 DG H2' 2 16 DG H1 5.000 3.500 6.500 5.692 5.555 5.915 . 0 0 "[ . 1 ]" 1
37 2 2 DG H2'' 2 2 DG H4' 2.900 2.030 3.770 3.590 3.441 3.800 0.030 8 0 "[ . 1 ]" 1
38 2 2 DG H2'' 2 2 DG H8 2.930 2.050 3.810 3.825 3.660 3.887 0.077 1 0 "[ . 1 ]" 1
39 2 2 DG H2'' 2 3 DG H8 2.740 . 3.560 2.082 2.038 2.148 . 0 0 "[ . 1 ]" 1
40 2 2 DG H2'' 2 16 DG H1 5.000 3.500 6.500 5.978 5.735 6.257 . 0 0 "[ . 1 ]" 1
41 2 2 DG H3' 2 3 DG H8 3.560 2.490 4.630 4.741 4.723 4.756 0.126 6 0 "[ . 1 ]" 1
42 2 2 DG H8 2 3 DG H8 3.940 2.760 5.120 4.964 4.771 5.128 0.008 8 0 "[ . 1 ]" 1
43 2 2 DG H8 2 15 DG H1 4.000 2.800 5.200 4.727 4.639 4.855 . 0 0 "[ . 1 ]" 1
44 2 3 DG H1 2 6 DG H2' 5.000 3.500 6.500 5.801 5.680 5.910 . 0 0 "[ . 1 ]" 1
45 2 3 DG H1 2 6 DG H2'' 5.000 3.500 6.500 6.478 6.332 6.524 0.024 1 0 "[ . 1 ]" 1
46 2 3 DG H1 2 7 DG H1 4.500 3.150 5.850 4.501 4.491 4.513 . 0 0 "[ . 1 ]" 1
47 2 3 DG H1 2 7 DG H8 4.000 2.800 5.200 5.182 5.126 5.216 0.016 5 0 "[ . 1 ]" 1
48 2 3 DG H1 2 16 DG H1 4.500 3.150 5.850 4.502 4.485 4.524 . 0 0 "[ . 1 ]" 1
49 2 3 DG H1' 2 3 DG H2' 2.810 . 3.650 3.067 3.064 3.069 . 0 0 "[ . 1 ]" 1
50 2 3 DG H1' 2 3 DG H2'' 2.700 . 3.510 2.444 2.436 2.450 . 0 0 "[ . 1 ]" 1
51 2 3 DG H1' 2 3 DG Q5' 3.280 2.340 4.260 4.219 4.188 4.251 . 0 0 "[ . 1 ]" 1
52 2 3 DG H1' 2 3 DG H8 3.690 2.580 4.800 3.890 3.880 3.900 . 0 0 "[ . 1 ]" 1
53 2 3 DG H1' 2 4 DT H4' 4.000 2.800 5.200 3.959 3.460 4.531 . 0 0 "[ . 1 ]" 1
54 2 3 DG H2' 2 3 DG H4' 3.070 2.150 3.990 3.800 3.782 3.809 . 0 0 "[ . 1 ]" 1
55 2 3 DG H2'' 2 3 DG H3' 2.550 . 3.310 2.688 2.679 2.696 . 0 0 "[ . 1 ]" 1
56 2 3 DG H2'' 2 3 DG H4' 3.380 2.360 4.400 4.047 4.033 4.072 . 0 0 "[ . 1 ]" 1
57 2 3 DG H2'' 2 3 DG H8 2.820 . 3.670 3.703 3.693 3.715 0.045 6 0 "[ . 1 ]" 1
58 2 3 DG H3' 2 3 DG H4' 2.660 . 3.460 2.703 2.686 2.718 . 0 0 "[ . 1 ]" 1
59 2 3 DG H3' 2 3 DG H8 3.560 2.490 4.630 4.529 4.484 4.604 . 0 0 "[ . 1 ]" 1
60 2 3 DG H4' 2 3 DG Q5' 2.540 . 3.210 2.151 2.138 2.160 . 0 0 "[ . 1 ]" 1
61 2 3 DG H4' 2 3 DG H8 4.160 2.910 5.410 4.962 4.925 4.997 . 0 0 "[ . 1 ]" 1
62 2 3 DG H4' 2 4 DT H6 4.310 3.020 5.600 5.268 5.007 5.467 . 0 0 "[ . 1 ]" 1
63 2 3 DG Q5' 2 3 DG H8 3.660 2.640 4.760 3.956 3.843 4.026 . 0 0 "[ . 1 ]" 1
64 2 3 DG H8 2 16 DG H1 4.000 2.800 5.200 5.126 4.994 5.200 0.000 6 0 "[ . 1 ]" 1
65 2 4 DT H1' 2 4 DT H2' 3.070 2.150 3.990 3.054 3.047 3.061 . 0 0 "[ . 1 ]" 1
66 2 4 DT H1' 2 4 DT H2'' 2.610 . 3.390 2.404 2.388 2.420 . 0 0 "[ . 1 ]" 1
67 2 4 DT H1' 2 4 DT H6 3.330 2.330 4.330 3.724 3.709 3.729 . 0 0 "[ . 1 ]" 1
68 2 4 DT H1' 2 4 DT M7 5.120 3.580 6.660 5.191 5.184 5.197 . 0 0 "[ . 1 ]" 1
69 2 4 DT H2' 2 4 DT H6 2.580 . 3.360 2.281 2.169 2.401 . 0 0 "[ . 1 ]" 1
70 2 4 DT H3' 2 4 DT H6 3.350 2.340 4.360 4.095 3.987 4.224 . 0 0 "[ . 1 ]" 1
71 2 5 DG H1 2 10 DG H1 4.500 3.150 5.850 4.541 4.532 4.557 . 0 0 "[ . 1 ]" 1
72 2 5 DG H1 2 10 DG H8 4.000 2.800 5.200 4.728 4.641 4.837 . 0 0 "[ . 1 ]" 1
73 2 5 DG H1 2 14 DG H1 4.500 3.150 5.850 6.479 6.435 6.548 0.698 8 11 [*****-*+***] 1
74 2 5 DG H1' 2 5 DG H2' 3.050 2.130 3.970 3.046 3.036 3.054 . 0 0 "[ . 1 ]" 1
75 2 5 DG H1' 2 5 DG H2'' 2.720 . 3.540 2.389 2.374 2.404 . 0 0 "[ . 1 ]" 1
76 2 5 DG H1' 2 5 DG H8 3.720 2.600 4.840 3.892 3.881 3.899 . 0 0 "[ . 1 ]" 1
77 2 5 DG H1' 2 6 DG H8 3.570 2.500 4.640 3.802 3.732 3.893 . 0 0 "[ . 1 ]" 1
78 2 5 DG H2' 2 5 DG H3' 2.800 . 3.640 2.401 2.391 2.413 . 0 0 "[ . 1 ]" 1
79 2 5 DG H2' 2 5 DG H8 3.110 2.180 4.040 2.725 2.661 2.814 . 0 0 "[ . 1 ]" 1
80 2 5 DG H2' 2 6 DG H8 3.020 2.120 3.920 3.045 2.802 3.173 . 0 0 "[ . 1 ]" 1
81 2 5 DG H2'' 2 5 DG H3' 2.880 2.020 3.740 2.704 2.698 2.712 . 0 0 "[ . 1 ]" 1
82 2 5 DG H3' 2 5 DG H8 3.830 2.680 4.980 4.460 4.405 4.518 . 0 0 "[ . 1 ]" 1
83 2 5 DG H3' 2 6 DG H8 3.770 2.640 4.900 4.832 4.673 4.905 0.005 6 0 "[ . 1 ]" 1
84 2 5 DG H8 2 6 DG H8 3.720 2.600 4.840 4.773 4.650 4.872 0.032 5 0 "[ . 1 ]" 1
85 2 6 DG H1 2 7 DG H1 3.500 2.450 4.550 3.391 3.337 3.423 . 0 0 "[ . 1 ]" 1
86 2 6 DG H1 2 10 DG H2' 5.000 3.500 6.500 5.963 5.910 6.029 . 0 0 "[ . 1 ]" 1
87 2 6 DG H1 2 10 DG H2'' 5.000 3.500 6.500 6.199 6.033 6.285 . 0 0 "[ . 1 ]" 1
88 2 6 DG H1 2 11 DG H1 4.500 3.150 5.850 4.536 4.525 4.552 . 0 0 "[ . 1 ]" 1
89 2 6 DG H1 2 11 DG H8 4.000 2.800 5.200 4.612 4.545 4.675 . 0 0 "[ . 1 ]" 1
90 2 6 DG H1' 2 6 DG H2' 2.880 2.020 3.740 3.035 3.029 3.043 . 0 0 "[ . 1 ]" 1
91 2 6 DG H1' 2 6 DG H2'' 2.650 . 3.440 2.377 2.370 2.387 . 0 0 "[ . 1 ]" 1
92 2 6 DG H1' 2 6 DG H8 3.380 2.370 4.390 3.880 3.876 3.882 . 0 0 "[ . 1 ]" 1
93 2 6 DG H1' 2 7 DG H8 3.270 2.290 4.250 3.858 3.818 3.924 . 0 0 "[ . 1 ]" 1
94 2 6 DG H2' 2 6 DG H8 2.730 . 3.550 2.598 2.574 2.637 . 0 0 "[ . 1 ]" 1
95 2 6 DG H2'' 2 7 DG H8 2.780 . 3.610 2.098 2.048 2.127 . 0 0 "[ . 1 ]" 1
96 2 6 DG H3' 2 6 DG H8 3.350 2.340 4.360 4.027 3.949 4.151 . 0 0 "[ . 1 ]" 1
97 2 6 DG H3' 2 7 DG H8 3.450 2.410 4.490 4.573 4.561 4.586 0.096 6 0 "[ . 1 ]" 1
98 2 7 DG H1 2 11 DG H2' 5.000 3.500 6.500 5.838 5.737 5.948 . 0 0 "[ . 1 ]" 1
99 2 7 DG H1 2 11 DG H2'' 5.000 3.500 6.500 6.533 6.519 6.547 0.047 5 0 "[ . 1 ]" 1
100 2 7 DG H1 2 12 DG H1 4.500 3.150 5.850 4.525 4.506 4.544 . 0 0 "[ . 1 ]" 1
101 2 7 DG H1 2 12 DG H8 4.000 2.800 5.200 5.122 5.039 5.201 0.001 3 0 "[ . 1 ]" 1
102 2 7 DG H1' 2 7 DG H2'' 2.850 . 3.700 2.432 2.429 2.435 . 0 0 "[ . 1 ]" 1
103 2 7 DG H1' 2 7 DG H8 3.310 2.320 4.300 3.822 3.817 3.827 . 0 0 "[ . 1 ]" 1
104 2 7 DG H1' 2 9 DT M7 4.920 3.440 6.400 4.345 4.207 4.428 . 0 0 "[ . 1 ]" 1
105 2 7 DG H2' 2 7 DG H3' 2.690 . 3.500 2.348 2.334 2.360 . 0 0 "[ . 1 ]" 1
106 2 7 DG H2' 2 7 DG H8 2.850 . 3.710 2.079 2.068 2.084 . 0 0 "[ . 1 ]" 1
107 2 7 DG H2'' 2 7 DG H3' 2.590 . 3.370 2.691 2.678 2.702 . 0 0 "[ . 1 ]" 1
108 2 7 DG H2'' 2 7 DG H8 2.590 . 3.370 3.470 3.459 3.478 0.108 1 0 "[ . 1 ]" 1
109 2 7 DG H3' 2 7 DG H8 3.130 2.190 4.070 4.183 4.169 4.197 0.127 6 0 "[ . 1 ]" 1
110 2 7 DG H3' 2 8 DT H6 3.460 2.420 4.500 3.496 2.826 4.188 . 0 0 "[ . 1 ]" 1
111 2 8 DT H1' 2 8 DT H2' 3.100 2.170 4.030 3.066 3.063 3.071 . 0 0 "[ . 1 ]" 1
112 2 8 DT H1' 2 8 DT H2'' 2.700 . 3.510 2.427 2.421 2.437 . 0 0 "[ . 1 ]" 1
113 2 8 DT H1' 2 8 DT Q5' 4.400 3.080 5.450 4.321 4.306 4.335 . 0 0 "[ . 1 ]" 1
114 2 8 DT H1' 2 8 DT H6 3.470 2.430 4.510 3.727 3.721 3.734 . 0 0 "[ . 1 ]" 1
115 2 8 DT H1' 2 9 DT M7 5.500 3.850 7.150 6.504 6.339 6.686 . 0 0 "[ . 1 ]" 1
116 2 8 DT H2' 2 8 DT H3' 2.810 . 3.650 2.405 2.393 2.412 . 0 0 "[ . 1 ]" 1
117 2 8 DT H2' 2 8 DT H4' 3.230 2.260 4.200 3.839 3.820 3.853 . 0 0 "[ . 1 ]" 1
118 2 8 DT H2' 2 8 DT H6 2.700 . 3.510 2.302 2.248 2.365 . 0 0 "[ . 1 ]" 1
119 2 8 DT H2'' 2 8 DT H3' 2.860 . 3.720 2.688 2.680 2.692 . 0 0 "[ . 1 ]" 1
120 2 8 DT H2'' 2 8 DT H4' 3.130 2.190 4.070 4.074 4.063 4.084 0.014 6 0 "[ . 1 ]" 1
121 2 8 DT H3' 2 8 DT H4' 2.840 . 3.690 2.671 2.662 2.681 . 0 0 "[ . 1 ]" 1
122 2 8 DT H3' 2 8 DT Q5' 2.550 . 3.320 2.521 2.469 2.566 . 0 0 "[ . 1 ]" 1
123 2 8 DT H3' 2 8 DT H6 3.660 2.560 4.760 4.120 4.069 4.200 . 0 0 "[ . 1 ]" 1
124 2 8 DT H3' 2 9 DT M7 4.200 2.940 5.460 4.267 3.423 4.738 . 0 0 "[ . 1 ]" 1
125 2 8 DT H4' 2 8 DT H6 3.850 2.700 5.000 4.398 4.370 4.443 . 0 0 "[ . 1 ]" 1
126 2 8 DT H4' 2 9 DT M7 4.020 2.810 5.230 3.896 3.598 4.256 . 0 0 "[ . 1 ]" 1
127 2 8 DT Q5' 2 8 DT H6 3.230 2.330 4.200 3.269 3.205 3.323 . 0 0 "[ . 1 ]" 1
128 2 8 DT H6 2 9 DT M7 4.900 3.430 6.370 5.366 5.122 5.613 . 0 0 "[ . 1 ]" 1
129 2 9 DT H1' 2 9 DT H2' 3.040 2.130 3.950 3.066 3.060 3.072 . 0 0 "[ . 1 ]" 1
130 2 9 DT H1' 2 9 DT H2'' 2.720 . 3.540 2.425 2.413 2.439 . 0 0 "[ . 1 ]" 1
131 2 9 DT H1' 2 9 DT Q5' 3.390 2.370 4.410 4.166 4.124 4.242 . 0 0 "[ . 1 ]" 1
132 2 9 DT H1' 2 9 DT H6 3.250 2.270 4.230 3.716 3.703 3.721 . 0 0 "[ . 1 ]" 1
133 2 9 DT H1' 2 9 DT M7 5.470 3.830 7.110 5.169 5.163 5.181 . 0 0 "[ . 1 ]" 1
134 2 9 DT H1' 2 10 DG H1' 4.910 3.440 6.380 6.378 6.325 6.435 0.055 10 0 "[ . 1 ]" 1
135 2 9 DT H1' 2 10 DG H2' 3.780 2.650 4.910 3.389 3.348 3.450 . 0 0 "[ . 1 ]" 1
136 2 9 DT H1' 2 10 DG H2'' 3.830 2.680 4.980 4.846 4.753 4.930 . 0 0 "[ . 1 ]" 1
137 2 9 DT H1' 2 10 DG H3' 3.240 2.270 4.210 3.909 3.786 4.037 . 0 0 "[ . 1 ]" 1
138 2 9 DT H1' 2 10 DG H8 4.310 3.020 5.600 4.454 4.278 4.697 . 0 0 "[ . 1 ]" 1
139 2 9 DT H1' 2 11 DG H8 5.410 3.790 7.030 5.876 5.741 5.996 . 0 0 "[ . 1 ]" 1
140 2 9 DT H2' 2 9 DT H3' 2.520 . 3.280 2.334 2.325 2.344 . 0 0 "[ . 1 ]" 1
141 2 9 DT H2' 2 9 DT H4' 3.040 2.130 3.950 3.896 3.877 3.909 . 0 0 "[ . 1 ]" 1
142 2 9 DT H2' 2 9 DT H6 2.600 . 3.380 2.188 2.087 2.353 . 0 0 "[ . 1 ]" 1
143 2 9 DT H3' 2 9 DT Q5' 2.610 . 3.390 2.353 2.284 2.494 . 0 0 "[ . 1 ]" 1
144 2 9 DT H3' 2 9 DT H6 3.130 2.190 4.070 3.970 3.830 4.099 0.029 5 0 "[ . 1 ]" 1
145 2 9 DT H3' 2 9 DT M7 4.530 3.170 5.890 5.526 5.411 5.627 . 0 0 "[ . 1 ]" 1
146 2 9 DT H4' 2 9 DT Q5' 2.290 . 2.980 2.279 2.156 2.351 . 0 0 "[ . 1 ]" 1
147 2 9 DT H4' 2 9 DT H6 3.960 2.770 5.150 4.680 4.577 4.720 . 0 0 "[ . 1 ]" 1
148 2 9 DT H4' 2 9 DT M7 4.750 3.330 6.170 6.184 6.108 6.226 0.056 7 0 "[ . 1 ]" 1
149 2 9 DT H4' 2 10 DG Q5' 3.940 2.760 5.120 4.253 3.754 4.509 . 0 0 "[ . 1 ]" 1
150 2 9 DT Q5' 2 9 DT H6 3.470 2.530 4.510 3.462 3.259 3.935 . 0 0 "[ . 1 ]" 1
151 2 10 DG H1 2 11 DG H1 3.500 2.450 4.550 3.733 3.665 3.808 . 0 0 "[ . 1 ]" 1
152 2 10 DG H1 2 14 DG H1 4.500 3.150 5.850 4.495 4.465 4.524 . 0 0 "[ . 1 ]" 1
153 2 10 DG H1 2 14 DG H8 4.000 2.800 5.200 4.977 4.787 5.067 . 0 0 "[ . 1 ]" 1
154 2 10 DG H1' 2 10 DG H2' 2.980 2.090 3.870 3.055 3.049 3.058 . 0 0 "[ . 1 ]" 1
155 2 10 DG H1' 2 10 DG H2'' 2.770 . 3.600 2.410 2.396 2.415 . 0 0 "[ . 1 ]" 1
156 2 10 DG H1' 2 10 DG H8 3.640 2.550 4.730 3.879 3.858 3.892 . 0 0 "[ . 1 ]" 1
157 2 10 DG H2' 2 10 DG H3' 2.770 . 3.600 2.383 2.375 2.392 . 0 0 "[ . 1 ]" 1
158 2 10 DG H2' 2 10 DG H8 2.900 2.030 3.770 2.812 2.753 2.868 . 0 0 "[ . 1 ]" 1
159 2 10 DG H2' 2 11 DG H8 3.080 2.160 4.000 3.431 3.393 3.542 . 0 0 "[ . 1 ]" 1
160 2 10 DG H2'' 2 10 DG H8 3.150 2.200 4.100 4.153 4.098 4.201 0.101 9 0 "[ . 1 ]" 1
161 2 10 DG H2'' 2 11 DG H8 2.830 . 3.680 2.452 2.425 2.495 . 0 0 "[ . 1 ]" 1
162 2 10 DG H3' 2 10 DG Q5' 2.750 . 3.570 2.664 2.377 2.741 . 0 0 "[ . 1 ]" 1
163 2 10 DG H3' 2 10 DG H8 3.540 2.480 4.600 4.622 4.582 4.657 0.057 9 0 "[ . 1 ]" 1
164 2 10 DG H3' 2 11 DG H8 3.780 2.640 4.920 4.969 4.944 4.986 0.066 10 0 "[ . 1 ]" 1
165 2 10 DG H8 2 11 DG H8 4.500 3.150 5.850 5.233 5.178 5.340 . 0 0 "[ . 1 ]" 1
166 2 10 DG N2 2 14 DG H1' 4.280 3.000 5.560 7.169 7.055 7.225 1.665 3 11 [**+*****-**] 1
167 2 10 DG N2 2 14 DG H8 2.680 . 3.490 3.856 3.697 3.929 0.439 3 0 "[ . 1 ]" 1
168 2 11 DG H1 2 12 DG H1 3.500 2.450 4.550 3.685 3.603 3.785 . 0 0 "[ . 1 ]" 1
169 2 11 DG H1 2 14 DG H2' 5.000 3.500 6.500 5.897 5.675 6.021 . 0 0 "[ . 1 ]" 1
170 2 11 DG H1 2 14 DG H2'' 5.000 3.500 6.500 6.271 6.101 6.344 . 0 0 "[ . 1 ]" 1
171 2 11 DG H1 2 15 DG H1 4.500 3.150 5.850 4.543 4.536 4.553 . 0 0 "[ . 1 ]" 1
172 2 11 DG H1 2 15 DG H8 4.000 2.800 5.200 4.814 4.700 4.863 . 0 0 "[ . 1 ]" 1
173 2 11 DG H1' 2 11 DG H2' 2.960 2.070 3.850 3.038 3.030 3.047 . 0 0 "[ . 1 ]" 1
174 2 11 DG H1' 2 11 DG H2'' 2.800 . 3.640 2.377 2.364 2.388 . 0 0 "[ . 1 ]" 1
175 2 11 DG H1' 2 12 DG H8 3.390 2.370 4.410 3.481 3.402 3.555 . 0 0 "[ . 1 ]" 1
176 2 11 DG H1' 2 13 DT H6 4.100 2.870 5.330 5.002 4.877 5.174 . 0 0 "[ . 1 ]" 1
177 2 11 DG H3' 2 12 DG H8 3.810 2.670 4.950 4.777 4.701 4.870 . 0 0 "[ . 1 ]" 1
178 2 11 DG H4' 2 12 DG H8 4.080 2.860 5.300 5.387 5.375 5.403 0.103 5 0 "[ . 1 ]" 1
179 2 11 DG H8 2 12 DG H8 4.090 2.860 5.320 4.803 4.705 4.879 . 0 0 "[ . 1 ]" 1
180 2 12 DG H1 2 15 DG H2' 5.000 3.500 6.500 6.017 5.919 6.190 . 0 0 "[ . 1 ]" 1
181 2 12 DG H1 2 15 DG H2'' 5.000 3.500 6.500 6.435 6.291 6.522 0.022 5 0 "[ . 1 ]" 1
182 2 12 DG H1 2 16 DG H1 4.500 3.150 5.850 4.509 4.486 4.527 . 0 0 "[ . 1 ]" 1
183 2 12 DG H1 2 16 DG H8 4.000 2.800 5.200 5.133 5.063 5.192 . 0 0 "[ . 1 ]" 1
184 2 12 DG H1' 2 12 DG H2' 2.850 . 3.710 3.062 3.060 3.065 . 0 0 "[ . 1 ]" 1
185 2 12 DG H1' 2 12 DG H2'' 2.720 . 3.540 2.416 2.410 2.423 . 0 0 "[ . 1 ]" 1
186 2 12 DG H1' 2 12 DG H8 3.810 2.670 4.950 3.826 3.812 3.835 . 0 0 "[ . 1 ]" 1
187 2 12 DG H1' 2 13 DT H6 4.780 3.350 6.210 6.247 6.230 6.263 0.053 4 0 "[ . 1 ]" 1
188 2 12 DG H2' 2 12 DG H3' 2.610 . 3.390 2.367 2.355 2.377 . 0 0 "[ . 1 ]" 1
189 2 12 DG H2' 2 12 DG H8 2.770 . 3.600 2.578 2.561 2.591 . 0 0 "[ . 1 ]" 1
190 2 12 DG H2'' 2 12 DG H3' 2.610 . 3.390 2.715 2.701 2.728 . 0 0 "[ . 1 ]" 1
191 2 12 DG H2'' 2 12 DG H4' 2.900 2.030 3.770 3.894 3.878 3.910 0.140 4 0 "[ . 1 ]" 1
192 2 12 DG H2'' 2 12 DG H8 2.990 2.090 3.890 3.966 3.958 3.981 0.091 8 0 "[ . 1 ]" 1
193 2 12 DG H3' 2 12 DG H8 3.540 2.480 4.600 4.388 4.325 4.455 . 0 0 "[ . 1 ]" 1
194 2 13 DT H1' 2 13 DT H2' 2.860 . 3.720 3.057 3.050 3.066 . 0 0 "[ . 1 ]" 1
195 2 13 DT H1' 2 13 DT H2'' 2.680 . 3.480 2.408 2.392 2.430 . 0 0 "[ . 1 ]" 1
196 2 13 DT H1' 2 13 DT H6 3.580 2.510 4.650 3.727 3.719 3.735 . 0 0 "[ . 1 ]" 1
197 2 13 DT H1' 2 13 DT M7 5.030 3.520 6.540 5.192 5.182 5.196 . 0 0 "[ . 1 ]" 1
198 2 13 DT H2'' 2 13 DT H3' 2.700 . 3.510 2.727 2.686 2.844 . 0 0 "[ . 1 ]" 1
199 2 13 DT H3' 2 13 DT H6 3.270 2.290 4.250 4.037 3.845 4.103 . 0 0 "[ . 1 ]" 1
200 2 13 DT H4' 2 13 DT H6 3.790 2.650 4.930 4.632 4.484 4.836 . 0 0 "[ . 1 ]" 1
201 2 14 DG H1 2 15 DG H1 3.500 2.450 4.550 3.688 3.615 3.761 . 0 0 "[ . 1 ]" 1
202 2 14 DG H1' 2 14 DG H2' 2.950 2.060 3.840 3.063 3.059 3.067 . 0 0 "[ . 1 ]" 1
203 2 14 DG H1' 2 14 DG H2'' 2.740 . 3.560 2.421 2.413 2.431 . 0 0 "[ . 1 ]" 1
204 2 14 DG H1' 2 14 DG H8 3.710 2.600 4.820 3.846 3.830 3.869 . 0 0 "[ . 1 ]" 1
205 2 14 DG H1' 2 15 DG H8 3.820 2.680 4.960 4.404 4.249 4.573 . 0 0 "[ . 1 ]" 1
206 2 14 DG H2' 2 14 DG H3' 2.750 . 3.580 2.405 2.393 2.417 . 0 0 "[ . 1 ]" 1
207 2 14 DG H2' 2 14 DG H4' 3.320 2.320 4.320 3.815 3.786 3.839 . 0 0 "[ . 1 ]" 1
208 2 14 DG H2' 2 14 DG H8 3.010 2.110 3.910 2.961 2.927 2.997 . 0 0 "[ . 1 ]" 1
209 2 14 DG H2' 2 15 DG H8 3.230 2.260 4.200 3.259 3.123 3.342 . 0 0 "[ . 1 ]" 1
210 2 14 DG H2'' 2 14 DG H3' 2.650 . 3.440 2.677 2.668 2.694 . 0 0 "[ . 1 ]" 1
211 2 14 DG H2'' 2 14 DG H8 3.220 2.250 4.190 4.257 4.239 4.275 0.085 2 0 "[ . 1 ]" 1
212 2 14 DG H2'' 2 15 DG H8 2.880 2.020 3.740 2.518 2.459 2.596 . 0 0 "[ . 1 ]" 1
213 2 14 DG H3' 2 14 DG H4' 2.680 . 3.480 2.698 2.674 2.731 . 0 0 "[ . 1 ]" 1
214 2 14 DG H3' 2 14 DG H8 3.780 2.640 4.920 4.755 4.723 4.807 . 0 0 "[ . 1 ]" 1
215 2 14 DG H4' 2 14 DG H8 3.910 2.740 5.080 4.612 4.552 4.680 . 0 0 "[ . 1 ]" 1
216 2 14 DG H8 2 15 DG H8 5.440 3.810 7.070 5.341 5.259 5.431 . 0 0 "[ . 1 ]" 1
217 2 15 DG H1 2 16 DG H1 3.500 2.450 4.550 3.682 3.598 3.728 . 0 0 "[ . 1 ]" 1
218 2 15 DG H1' 2 15 DG H2' 3.010 2.110 3.910 3.048 3.043 3.057 . 0 0 "[ . 1 ]" 1
219 2 15 DG H1' 2 15 DG Q2' 4.430 3.100 5.760 2.300 2.290 2.318 0.810 9 11 [*******-+**] 1
220 2 15 DG H1' 2 15 DG H2'' 2.830 . 3.680 2.380 2.368 2.401 . 0 0 "[ . 1 ]" 1
221 2 15 DG H1' 2 15 DG H8 3.970 2.780 5.160 3.931 3.924 3.938 . 0 0 "[ . 1 ]" 1
222 2 15 DG H1' 2 16 DG H8 3.510 2.460 4.560 3.648 3.466 3.785 . 0 0 "[ . 1 ]" 1
223 2 15 DG H2' 2 15 DG H3' 2.720 . 3.540 2.334 2.331 2.337 . 0 0 "[ . 1 ]" 1
224 2 15 DG H2' 2 15 DG H4' 3.580 2.510 4.650 3.928 3.920 3.931 . 0 0 "[ . 1 ]" 1
225 2 15 DG H2' 2 15 DG H8 2.900 2.030 3.770 2.635 2.576 2.678 . 0 0 "[ . 1 ]" 1
226 2 15 DG H2' 2 16 DG H8 3.090 2.160 4.020 3.319 3.169 3.521 . 0 0 "[ . 1 ]" 1
227 2 15 DG H2'' 2 15 DG H3' 2.920 2.040 3.800 2.867 2.815 2.897 . 0 0 "[ . 1 ]" 1
228 2 15 DG H2'' 2 15 DG H4' 3.800 2.660 4.940 3.581 3.500 3.708 . 0 0 "[ . 1 ]" 1
229 2 15 DG H2'' 2 15 DG H8 3.230 2.260 4.200 4.058 3.991 4.109 . 0 0 "[ . 1 ]" 1
230 2 15 DG H2'' 2 16 DG H8 3.010 2.110 3.910 2.295 2.268 2.331 . 0 0 "[ . 1 ]" 1
231 2 15 DG H3' 2 15 DG H4' 2.840 . 3.690 2.937 2.907 2.956 . 0 0 "[ . 1 ]" 1
232 2 15 DG H3' 2 16 DG H8 3.850 2.690 5.010 5.052 5.029 5.089 0.079 8 0 "[ . 1 ]" 1
233 2 15 DG H4' 2 15 DG H8 5.110 3.580 6.640 5.056 5.037 5.073 . 0 0 "[ . 1 ]" 1
234 2 15 DG Q5' 2 15 DG H8 4.480 3.160 5.820 4.702 4.631 4.801 . 0 0 "[ . 1 ]" 1
235 2 15 DG H8 2 16 DG H8 4.640 3.250 6.030 5.032 4.922 5.171 . 0 0 "[ . 1 ]" 1
236 2 16 DG H1' 2 16 DG H2'' 2.680 . 3.480 2.401 2.396 2.406 . 0 0 "[ . 1 ]" 1
237 2 16 DG H1' 2 16 DG H8 3.400 2.380 4.420 3.844 3.837 3.855 . 0 0 "[ . 1 ]" 1
238 2 16 DG H2' 2 16 DG H3' 2.690 . 3.500 2.416 2.410 2.431 . 0 0 "[ . 1 ]" 1
239 2 16 DG H2' 2 16 DG H8 2.690 . 3.500 2.230 2.202 2.253 . 0 0 "[ . 1 ]" 1
240 2 16 DG H2'' 2 16 DG H3' 2.850 . 3.700 2.725 2.711 2.735 . 0 0 "[ . 1 ]" 1
241 2 16 DG H2'' 2 16 DG H8 3.000 2.100 3.900 3.710 3.675 3.728 . 0 0 "[ . 1 ]" 1
242 2 16 DG H3' 2 16 DG H4' 2.410 . 3.130 2.662 2.631 2.690 . 0 0 "[ . 1 ]" 1
243 2 16 DG H3' 2 16 DG H8 3.730 2.610 4.850 4.195 4.163 4.269 . 0 0 "[ . 1 ]" 1
244 2 16 DG H4' 2 16 DG H8 3.580 2.510 4.650 4.730 4.709 4.753 0.103 9 0 "[ . 1 ]" 1
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