NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
548958 |
2ll9   |
18040 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ll9
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 229
_Distance_constraint_stats_list.Viol_count 204
_Distance_constraint_stats_list.Viol_total 218.217
_Distance_constraint_stats_list.Viol_max 0.814
_Distance_constraint_stats_list.Viol_rms 0.1136
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0381
_Distance_constraint_stats_list.Viol_average_violations_only 0.2139
_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 0.499 0.147 4 0 "[ .]"
1 2 DG 2.959 0.402 3 0 "[ .]"
1 3 DT 4.872 0.402 3 0 "[ .]"
1 4 DC 1.563 0.385 1 0 "[ .]"
1 5 DG 1.650 0.413 3 0 "[ .]"
1 6 DT 4.712 0.545 1 2 "[+ -]"
1 7 DA 0.306 0.133 1 0 "[ .]"
1 8 DG 4.717 0.814 1 4 [+-**.]
1 9 DT 6.414 0.814 1 5 [+**-*]
1 10 DG 0.689 0.347 3 0 "[ .]"
1 11 DC 0.115 0.033 3 0 "[ .]"
2 1 DG 0.835 0.304 4 0 "[ .]"
2 2 DC 0.719 0.240 3 0 "[ .]"
2 3 DA 0.805 0.240 3 0 "[ .]"
2 4 DC 5.008 0.585 5 2 "[ - +]"
2 5 DT 4.600 0.585 5 2 "[ - +]"
2 6 DT 6.151 0.725 5 4 "[*- *+]"
2 7 DC 5.337 0.725 5 4 "[*- *+]"
2 8 DG 2.423 0.639 5 2 "[ - +]"
2 9 DA 9.958 0.639 5 4 "[ *-*+]"
2 10 DC 7.279 0.566 3 2 "[ +*.]"
2 11 DG 0.201 0.101 2 0 "[ .]"
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' 3.210 2.570 3.850 3.038 2.968 3.127 . 0 0 "[ .]" 1
2 1 1 DC H1' 1 1 DC H2'' 2.520 2.020 3.020 2.379 2.305 2.514 . 0 0 "[ .]" 1
3 1 1 DC H1' 1 1 DC H6 3.800 3.040 4.560 3.655 3.509 3.752 . 0 0 "[ .]" 1
4 1 1 DC H1' 1 2 DG H8 2.720 2.180 3.260 2.815 2.724 2.868 . 0 0 "[ .]" 1
5 1 1 DC H2' 1 1 DC H6 2.510 2.010 3.010 2.198 2.045 2.338 . 0 0 "[ .]" 1
6 1 1 DC H2' 1 2 DG H8 3.440 2.750 4.120 3.509 3.385 3.589 . 0 0 "[ .]" 1
7 1 1 DC H2'' 1 1 DC H6 3.600 2.880 4.320 3.184 3.063 3.302 . 0 0 "[ .]" 1
8 1 1 DC H2'' 1 2 DG H8 2.560 2.050 3.070 2.002 1.903 2.099 0.147 4 0 "[ .]" 1
9 1 1 DC H42 2 11 DG O6 2.000 . 2.500 1.888 1.815 2.066 . 0 0 "[ .]" 1
10 1 1 DC H5 1 1 DC H6 2.450 . 2.940 2.421 2.372 2.453 . 0 0 "[ .]" 1
11 1 1 DC N3 2 11 DG H1 2.040 . 2.540 1.962 1.934 1.984 . 0 0 "[ .]" 1
12 1 1 DC N3 2 11 DG N1 3.050 2.850 3.550 2.941 2.928 2.971 . 0 0 "[ .]" 1
13 1 1 DC N4 2 11 DG O6 3.010 2.810 3.510 2.839 2.709 3.047 0.101 2 0 "[ .]" 1
14 1 1 DC O2 2 11 DG H22 1.950 . 2.450 1.805 1.730 1.863 0.020 3 0 "[ .]" 1
15 1 2 DG H1 2 10 DC N3 2.040 . 2.540 1.919 1.841 1.954 . 0 0 "[ .]" 1
16 1 2 DG H1' 1 2 DG H8 4.000 3.200 4.800 3.571 3.508 3.648 . 0 0 "[ .]" 1
17 1 2 DG H1' 1 3 DT H6 2.520 2.020 3.020 2.485 2.166 2.684 . 0 0 "[ .]" 1
18 1 2 DG H2' 1 2 DG H8 2.380 . 2.850 2.214 2.008 2.370 . 0 0 "[ .]" 1
19 1 2 DG H2' 1 3 DT H6 3.700 2.960 4.440 3.818 3.745 3.905 . 0 0 "[ .]" 1
20 1 2 DG H2'' 1 2 DG H8 2.270 . 2.720 2.516 2.397 2.610 . 0 0 "[ .]" 1
21 1 2 DG H2'' 1 3 DT H6 3.000 2.400 3.600 2.163 2.064 2.309 0.336 3 0 "[ .]" 1
22 1 2 DG H22 2 10 DC O2 1.950 . 2.450 1.844 1.730 1.999 0.020 2 0 "[ .]" 1
23 1 2 DG H8 1 3 DT H6 5.000 4.000 6.000 4.021 3.891 4.165 0.109 4 0 "[ .]" 1
24 1 2 DG H8 1 3 DT M7 3.210 2.570 3.850 2.357 2.168 2.552 0.402 3 0 "[ .]" 1
25 1 2 DG N1 2 10 DC N3 3.050 2.850 3.550 2.910 2.820 2.964 0.030 2 0 "[ .]" 1
26 1 2 DG O6 2 10 DC H42 2.000 . 2.500 1.885 1.785 2.012 0.015 2 0 "[ .]" 1
27 1 2 DG O6 2 10 DC N4 3.010 2.810 3.510 2.869 2.737 3.006 0.073 2 0 "[ .]" 1
28 1 3 DT H1' 1 3 DT H6 3.700 2.960 4.440 3.718 3.637 3.751 . 0 0 "[ .]" 1
29 1 3 DT H1' 1 4 DC H6 3.300 2.640 3.960 3.304 3.212 3.404 . 0 0 "[ .]" 1
30 1 3 DT H2' 1 3 DT H6 2.350 . 2.820 2.222 2.098 2.297 . 0 0 "[ .]" 1
31 1 3 DT H2' 1 4 DC H6 3.700 2.960 4.440 3.708 3.646 3.801 . 0 0 "[ .]" 1
32 1 3 DT H2'' 1 3 DT H6 3.500 2.800 4.200 3.320 3.260 3.413 . 0 0 "[ .]" 1
33 1 3 DT H2'' 1 4 DC H6 2.780 2.220 3.330 1.973 1.835 2.105 0.385 1 0 "[ .]" 1
34 1 3 DT H3 2 9 DA N1 1.910 . 2.410 1.911 1.850 1.950 . 0 0 "[ .]" 1
35 1 3 DT H6 1 3 DT M7 3.070 2.460 3.680 2.246 2.092 2.445 0.368 5 0 "[ .]" 1
36 1 3 DT H6 1 4 DC H5 3.800 3.040 4.560 3.739 3.324 3.928 . 0 0 "[ .]" 1
37 1 3 DT N3 2 9 DA N1 2.920 2.720 3.420 2.875 2.819 2.918 . 0 0 "[ .]" 1
38 1 3 DT O4 2 9 DA H62 2.040 . 2.540 1.917 1.728 2.101 0.112 4 0 "[ .]" 1
39 1 4 DC C4' 2 10 DC C4' 15.000 8.500 15.500 10.010 9.690 10.338 . 0 0 "[ .]" 1
40 1 4 DC C4' 2 11 DG C4' 15.000 7.000 15.500 14.913 14.558 15.138 . 0 0 "[ .]" 1
41 1 4 DC H1' 1 4 DC H6 3.900 3.120 4.680 3.682 3.541 3.794 . 0 0 "[ .]" 1
42 1 4 DC H1' 1 5 DG H8 2.410 . 2.890 2.512 2.326 2.610 . 0 0 "[ .]" 1
43 1 4 DC H2' 1 4 DC H6 2.590 2.070 3.100 2.034 1.991 2.088 0.079 2 0 "[ .]" 1
44 1 4 DC H2' 1 5 DG H8 3.700 2.960 4.440 3.812 3.672 4.005 . 0 0 "[ .]" 1
45 1 4 DC H2'' 1 4 DC H6 3.000 2.400 3.600 3.037 2.947 3.181 . 0 0 "[ .]" 1
46 1 4 DC H2'' 1 5 DG H8 2.490 . 2.980 2.110 1.910 2.435 0.080 5 0 "[ .]" 1
47 1 4 DC H42 2 8 DG O6 2.000 . 2.500 1.911 1.784 2.048 0.016 4 0 "[ .]" 1
48 1 4 DC H5 1 4 DC H6 2.450 . 2.940 2.431 2.351 2.547 . 0 0 "[ .]" 1
49 1 4 DC H6 1 5 DG H8 5.000 4.000 6.000 4.620 4.402 4.794 . 0 0 "[ .]" 1
50 1 4 DC N3 2 8 DG H1 2.040 . 2.540 1.997 1.913 2.057 . 0 0 "[ .]" 1
51 1 4 DC N3 2 8 DG N1 3.050 2.850 3.550 2.993 2.913 3.031 . 0 0 "[ .]" 1
52 1 4 DC N4 2 8 DG O6 3.010 2.810 3.510 2.864 2.791 2.917 0.019 4 0 "[ .]" 1
53 1 4 DC O2 2 8 DG H22 1.950 . 2.450 1.931 1.871 2.029 . 0 0 "[ .]" 1
54 1 5 DG C4' 2 9 DA C4' 15.000 8.500 15.500 10.149 9.895 10.528 . 0 0 "[ .]" 1
55 1 5 DG C4' 2 10 DC C4' 15.000 7.000 15.500 12.077 11.776 12.358 . 0 0 "[ .]" 1
56 1 5 DG H1 2 7 DC N3 2.040 . 2.540 1.862 1.823 1.912 0.017 3 0 "[ .]" 1
57 1 5 DG H1' 1 5 DG H8 3.900 3.120 4.680 3.826 3.697 3.934 . 0 0 "[ .]" 1
58 1 5 DG H1' 1 6 DT H6 2.790 2.230 3.340 2.949 2.911 3.039 . 0 0 "[ .]" 1
59 1 5 DG H2' 1 5 DG H8 2.390 . 2.860 2.392 2.363 2.441 . 0 0 "[ .]" 1
60 1 5 DG H2' 1 6 DT H6 3.700 2.960 4.440 3.686 3.565 3.775 . 0 0 "[ .]" 1
61 1 5 DG H2'' 1 5 DG H8 3.700 2.960 4.440 3.596 3.505 3.708 . 0 0 "[ .]" 1
62 1 5 DG H2'' 1 6 DT H6 2.990 2.390 3.580 2.156 1.977 2.351 0.413 3 0 "[ .]" 1
63 1 5 DG H22 2 7 DC O2 1.950 . 2.450 1.932 1.856 2.010 . 0 0 "[ .]" 1
64 1 5 DG H8 1 6 DT H6 5.000 4.000 6.000 4.611 4.438 4.844 . 0 0 "[ .]" 1
65 1 5 DG H8 1 6 DT M7 3.470 2.780 4.160 2.949 2.914 3.036 . 0 0 "[ .]" 1
66 1 5 DG N1 2 7 DC N3 3.050 2.850 3.550 2.842 2.796 2.890 0.054 1 0 "[ .]" 1
67 1 5 DG O6 2 7 DC H42 2.000 . 2.500 1.826 1.746 1.882 0.054 1 0 "[ .]" 1
68 1 5 DG O6 2 7 DC N4 3.010 2.810 3.510 2.783 2.721 2.864 0.089 1 0 "[ .]" 1
69 1 6 DT C4' 2 8 DG C4' 15.000 8.500 15.500 11.189 11.006 11.541 . 0 0 "[ .]" 1
70 1 6 DT H1' 1 6 DT H2' 2.600 2.080 3.120 2.889 2.792 3.004 . 0 0 "[ .]" 1
71 1 6 DT H1' 1 6 DT H2'' 2.440 . 2.920 2.263 1.979 2.470 . 0 0 "[ .]" 1
72 1 6 DT H1' 1 6 DT H6 3.700 2.960 4.440 3.395 3.162 3.590 . 0 0 "[ .]" 1
73 1 6 DT H2' 1 6 DT H6 2.490 . 2.980 2.095 2.042 2.154 . 0 0 "[ .]" 1
74 1 6 DT H2'' 1 6 DT H6 3.620 2.900 4.340 2.518 2.355 2.632 0.545 1 2 "[+ -]" 1
75 1 6 DT H6 1 6 DT M7 3.170 2.540 3.800 2.214 2.080 2.298 0.460 2 0 "[ .]" 1
76 1 7 DA C4' 2 7 DC C4' 15.000 8.500 15.500 12.206 11.760 12.547 . 0 0 "[ .]" 1
77 1 7 DA C4' 2 8 DG C4' 15.000 7.000 15.500 13.145 12.793 13.598 . 0 0 "[ .]" 1
78 1 7 DA H1' 1 7 DA H8 3.470 2.780 4.160 3.569 3.460 3.624 . 0 0 "[ .]" 1
79 1 7 DA H1' 1 8 DG H8 2.660 2.130 3.190 2.782 2.655 2.909 . 0 0 "[ .]" 1
80 1 7 DA H2' 1 7 DA H8 2.160 . 2.590 2.155 2.056 2.244 . 0 0 "[ .]" 1
81 1 7 DA H2' 1 8 DG H8 3.770 3.020 4.520 3.795 3.698 3.884 . 0 0 "[ .]" 1
82 1 7 DA H2'' 1 7 DA H8 3.170 2.540 3.800 3.140 3.037 3.225 . 0 0 "[ .]" 1
83 1 7 DA H2'' 1 8 DG H8 2.770 2.220 3.320 2.268 2.109 2.438 0.111 5 0 "[ .]" 1
84 1 7 DA H62 2 5 DT O4 2.040 . 2.540 2.062 1.966 2.116 . 0 0 "[ .]" 1
85 1 7 DA H8 1 8 DG H8 5.000 4.000 6.000 4.103 3.867 4.236 0.133 1 0 "[ .]" 1
86 1 7 DA N1 2 5 DT H3 1.910 . 2.410 1.909 1.808 1.985 . 0 0 "[ .]" 1
87 1 7 DA N1 2 5 DT N3 2.920 2.720 3.420 2.864 2.814 2.922 . 0 0 "[ .]" 1
88 1 8 DG C4' 2 7 DC C4' 15.000 7.000 15.500 13.995 13.779 14.147 . 0 0 "[ .]" 1
89 1 8 DG H1 2 4 DC N3 2.040 . 2.540 1.946 1.825 2.073 0.015 2 0 "[ .]" 1
90 1 8 DG H1' 1 8 DG H2' 2.460 . 2.950 2.703 2.659 2.774 . 0 0 "[ .]" 1
91 1 8 DG H1' 1 8 DG H2'' 2.610 2.090 3.130 2.021 1.961 2.083 0.129 4 0 "[ .]" 1
92 1 8 DG H1' 1 8 DG H8 3.920 3.140 4.700 3.476 3.417 3.577 . 0 0 "[ .]" 1
93 1 8 DG H1' 1 9 DT M7 3.840 3.070 4.600 3.365 3.302 3.412 . 0 0 "[ .]" 1
94 1 8 DG H2' 1 8 DG H8 2.760 2.210 3.310 2.107 1.980 2.264 0.230 2 0 "[ .]" 1
95 1 8 DG H2' 1 9 DT H6 3.610 2.890 4.330 2.971 2.869 3.099 0.021 5 0 "[ .]" 1
96 1 8 DG H2'' 1 8 DG H8 3.710 2.970 4.450 3.502 3.378 3.720 . 0 0 "[ .]" 1
97 1 8 DG H2'' 1 9 DT H6 2.690 2.150 3.220 2.217 2.122 2.311 0.028 4 0 "[ .]" 1
98 1 8 DG H22 2 4 DC O2 1.950 . 2.450 1.815 1.750 1.871 . 0 0 "[ .]" 1
99 1 8 DG H8 1 9 DT H6 3.190 2.550 3.820 3.458 3.394 3.535 . 0 0 "[ .]" 1
100 1 8 DG H8 1 9 DT M7 3.630 2.900 4.350 2.220 2.086 2.453 0.814 1 4 [+-**.] 1
101 1 8 DG N1 2 4 DC N3 3.050 2.850 3.550 2.935 2.830 3.049 0.020 2 0 "[ .]" 1
102 1 8 DG O6 2 4 DC H42 2.000 . 2.500 1.960 1.804 2.082 . 0 0 "[ .]" 1
103 1 8 DG O6 2 4 DC N4 3.010 2.810 3.510 2.959 2.814 3.060 . 0 0 "[ .]" 1
104 1 9 DT C4' 2 5 DT C4' 15.000 8.500 15.500 10.229 9.974 10.722 . 0 0 "[ .]" 1
105 1 9 DT C4' 2 6 DT C4' 15.000 7.000 15.500 13.337 13.248 13.484 . 0 0 "[ .]" 1
106 1 9 DT H1' 1 9 DT H2'' 2.510 2.010 3.010 2.363 2.196 2.535 . 0 0 "[ .]" 1
107 1 9 DT H1' 1 10 DG H8 2.740 2.190 3.280 2.887 2.771 2.989 . 0 0 "[ .]" 1
108 1 9 DT H2' 1 9 DT H6 2.390 . 2.860 2.089 2.010 2.241 . 0 0 "[ .]" 1
109 1 9 DT H2' 1 10 DG H8 3.700 2.960 4.440 3.587 3.429 3.772 . 0 0 "[ .]" 1
110 1 9 DT H2'' 1 9 DT H6 3.000 2.400 3.600 3.057 2.945 3.179 . 0 0 "[ .]" 1
111 1 9 DT H2'' 1 10 DG H8 2.490 . 2.990 2.026 1.918 2.182 0.072 3 0 "[ .]" 1
112 1 9 DT H3 2 3 DA N1 1.910 . 2.410 1.882 1.808 1.989 . 0 0 "[ .]" 1
113 1 9 DT H6 1 9 DT M7 3.060 2.450 3.670 2.000 1.918 2.073 0.532 5 2 "[ -+]" 1
114 1 9 DT H6 1 10 DG H8 5.000 4.000 6.000 3.904 3.653 4.135 0.347 3 0 "[ .]" 1
115 1 9 DT M7 1 10 DG H8 4.820 3.860 5.780 4.106 4.055 4.191 . 0 0 "[ .]" 1
116 1 9 DT N3 2 3 DA N1 2.920 2.720 3.420 2.870 2.800 2.989 . 0 0 "[ .]" 1
117 1 9 DT O4 2 3 DA H62 2.040 . 2.540 1.963 1.829 2.214 0.011 3 0 "[ .]" 1
118 1 10 DG C4' 2 4 DC C4' 15.000 8.500 15.500 10.444 10.272 10.627 . 0 0 "[ .]" 1
119 1 10 DG C4' 2 5 DT C4' 15.000 7.000 15.500 11.705 11.314 11.924 . 0 0 "[ .]" 1
120 1 10 DG H1 2 2 DC N3 2.040 . 2.540 1.960 1.878 2.017 . 0 0 "[ .]" 1
121 1 10 DG H1' 1 10 DG H8 4.000 3.200 4.800 3.776 3.674 3.894 . 0 0 "[ .]" 1
122 1 10 DG H2' 1 10 DG H8 2.220 . 2.660 2.138 1.951 2.293 . 0 0 "[ .]" 1
123 1 10 DG H2'' 1 10 DG H8 3.000 2.400 3.600 3.037 2.943 3.114 . 0 0 "[ .]" 1
124 1 10 DG H2'' 1 11 DC H5 2.610 2.090 3.130 2.350 2.299 2.415 . 0 0 "[ .]" 1
125 1 10 DG H2'' 1 11 DC H6 2.610 2.090 3.130 2.635 2.559 2.772 . 0 0 "[ .]" 1
126 1 10 DG H22 2 2 DC O2 1.950 . 2.450 1.886 1.761 2.019 . 0 0 "[ .]" 1
127 1 10 DG N1 2 2 DC N3 3.050 2.850 3.550 2.945 2.850 3.011 0.000 1 0 "[ .]" 1
128 1 10 DG O6 2 2 DC H42 2.000 . 2.500 1.931 1.844 2.008 . 0 0 "[ .]" 1
129 1 10 DG O6 2 2 DC N4 3.010 2.810 3.510 2.910 2.841 2.990 . 0 0 "[ .]" 1
130 1 11 DC C4' 2 3 DA C4' 15.000 8.500 15.500 11.041 10.803 11.153 . 0 0 "[ .]" 1
131 1 11 DC C4' 2 4 DC C4' 15.000 7.000 15.500 13.111 12.845 13.422 . 0 0 "[ .]" 1
132 1 11 DC H1' 1 11 DC H2' 3.000 2.400 3.600 2.979 2.942 3.081 . 0 0 "[ .]" 1
133 1 11 DC H1' 1 11 DC H2'' 2.060 . 2.470 2.171 2.132 2.208 . 0 0 "[ .]" 1
134 1 11 DC H1' 1 11 DC H5 5.000 4.000 6.000 5.156 5.101 5.213 . 0 0 "[ .]" 1
135 1 11 DC H1' 1 11 DC H6 3.720 2.980 4.460 3.615 3.530 3.681 . 0 0 "[ .]" 1
136 1 11 DC H2' 1 11 DC H5 4.000 3.200 4.800 4.043 3.932 4.133 . 0 0 "[ .]" 1
137 1 11 DC H2' 1 11 DC H6 2.190 . 2.620 1.971 1.892 2.111 . 0 0 "[ .]" 1
138 1 11 DC H2'' 1 11 DC H5 5.000 4.000 6.000 4.822 4.732 4.942 . 0 0 "[ .]" 1
139 1 11 DC H2'' 1 11 DC H6 3.000 2.400 3.600 3.225 3.143 3.299 . 0 0 "[ .]" 1
140 1 11 DC H42 2 1 DG O6 2.000 . 2.500 1.908 1.843 1.991 . 0 0 "[ .]" 1
141 1 11 DC H5 1 11 DC H6 2.450 . 2.940 2.333 2.235 2.474 . 0 0 "[ .]" 1
142 1 11 DC N3 2 1 DG H1 2.040 . 2.540 1.928 1.814 1.994 0.026 3 0 "[ .]" 1
143 1 11 DC N3 2 1 DG N1 3.050 2.850 3.550 2.906 2.817 2.994 0.033 3 0 "[ .]" 1
144 1 11 DC N4 2 1 DG O6 3.010 2.810 3.510 2.878 2.788 2.999 0.022 4 0 "[ .]" 1
145 1 11 DC O2 2 1 DG H22 1.950 . 2.450 1.857 1.719 2.023 0.031 1 0 "[ .]" 1
146 2 1 DG H1' 2 1 DG H8 3.800 3.040 4.560 3.645 3.552 3.746 . 0 0 "[ .]" 1
147 2 1 DG H2' 2 1 DG H8 2.070 . 2.480 1.851 1.792 1.944 . 0 0 "[ .]" 1
148 2 1 DG H2'' 2 1 DG H8 2.210 . 2.650 2.786 2.626 2.954 0.304 4 0 "[ .]" 1
149 2 1 DG H2'' 2 2 DC H6 2.630 2.100 3.150 2.199 2.114 2.302 . 0 0 "[ .]" 1
150 2 2 DC H1' 2 2 DC H2'' 2.620 2.100 3.140 2.340 2.215 2.494 . 0 0 "[ .]" 1
151 2 2 DC H1' 2 3 DA H8 2.750 2.200 3.300 2.912 2.789 3.051 . 0 0 "[ .]" 1
152 2 2 DC H2' 2 2 DC H5 3.970 3.180 4.760 4.070 3.905 4.226 . 0 0 "[ .]" 1
153 2 2 DC H2' 2 2 DC H6 2.510 2.010 3.010 2.046 1.988 2.101 0.022 4 0 "[ .]" 1
154 2 2 DC H2' 2 3 DA H8 3.630 2.900 4.350 3.791 3.732 3.883 . 0 0 "[ .]" 1
155 2 2 DC H2'' 2 2 DC H6 3.330 2.660 3.990 3.402 3.332 3.459 . 0 0 "[ .]" 1
156 2 2 DC H2'' 2 3 DA H8 2.850 2.280 3.420 2.141 2.040 2.264 0.240 3 0 "[ .]" 1
157 2 3 DA H1' 2 3 DA H8 3.660 2.930 4.390 3.793 3.728 3.855 . 0 0 "[ .]" 1
158 2 3 DA H1' 2 4 DC H5 3.230 2.580 3.870 3.254 3.057 3.417 . 0 0 "[ .]" 1
159 2 3 DA H1' 2 4 DC H6 2.830 2.260 3.390 2.999 2.872 3.101 . 0 0 "[ .]" 1
160 2 3 DA H2' 2 3 DA H8 2.370 . 2.840 2.423 2.290 2.564 . 0 0 "[ .]" 1
161 2 3 DA H2' 2 4 DC H5 2.930 2.340 3.510 2.570 2.381 2.670 . 0 0 "[ .]" 1
162 2 3 DA H2' 2 4 DC H6 2.740 2.190 3.280 3.050 2.936 3.173 . 0 0 "[ .]" 1
163 2 3 DA H2'' 2 4 DC H5 3.050 2.440 3.660 2.973 2.826 3.089 . 0 0 "[ .]" 1
164 2 3 DA H8 2 4 DC H5 3.820 3.060 4.580 3.155 2.964 3.279 0.096 5 0 "[ .]" 1
165 2 4 DC H1' 2 4 DC Q2' 2.390 . 2.860 1.914 1.871 1.972 0.039 4 0 "[ .]" 1
166 2 4 DC H1' 2 4 DC H6 2.980 2.380 3.570 3.355 3.226 3.445 . 0 0 "[ .]" 1
167 2 4 DC H1' 2 5 DT H6 2.910 2.330 3.490 2.821 2.586 3.029 . 0 0 "[ .]" 1
168 2 4 DC H1' 2 5 DT M7 3.990 3.190 4.780 3.492 3.427 3.542 . 0 0 "[ .]" 1
169 2 4 DC Q2' 2 4 DC H6 . 2.400 2.820 2.066 1.990 2.149 0.410 3 0 "[ .]" 1
170 2 4 DC H5 2 4 DC H6 2.370 . 2.840 2.448 2.387 2.545 . 0 0 "[ .]" 1
171 2 4 DC H5 2 5 DT M7 3.580 2.860 4.290 2.730 2.509 3.093 0.351 3 0 "[ .]" 1
172 2 4 DC H6 2 5 DT M7 3.490 2.790 4.180 2.345 2.205 2.545 0.585 5 2 "[ - +]" 1
173 2 5 DT H1' 2 5 DT H6 3.790 3.030 4.540 3.719 3.655 3.783 . 0 0 "[ .]" 1
174 2 5 DT H2' 2 5 DT H6 2.440 . 2.920 2.113 2.002 2.255 . 0 0 "[ .]" 1
175 2 5 DT H2' 2 6 DT H6 2.640 2.110 3.160 2.727 2.645 2.815 . 0 0 "[ .]" 1
176 2 5 DT H2'' 2 5 DT H6 3.000 2.400 3.600 3.279 3.130 3.361 . 0 0 "[ .]" 1
177 2 5 DT H2'' 2 6 DT H6 2.730 2.180 3.270 2.762 2.722 2.789 . 0 0 "[ .]" 1
178 2 5 DT H6 2 5 DT M7 3.120 2.500 3.740 2.202 1.977 2.400 0.523 2 1 "[ + .]" 1
179 2 5 DT H6 2 6 DT H6 2.910 2.330 3.490 3.251 3.170 3.327 . 0 0 "[ .]" 1
180 2 6 DT H1' 2 6 DT H6 2.520 2.020 3.020 3.132 3.015 3.301 0.281 3 0 "[ .]" 1
181 2 6 DT H1' 2 7 DC H6 3.150 2.520 3.780 3.250 3.135 3.366 . 0 0 "[ .]" 1
182 2 6 DT H2' 2 6 DT H6 2.580 2.060 3.090 1.860 1.756 2.006 0.304 2 0 "[ .]" 1
183 2 6 DT H2' 2 7 DC H5 3.050 2.440 3.660 2.826 2.729 2.940 . 0 0 "[ .]" 1
184 2 6 DT H2' 2 7 DC H6 3.210 2.570 3.850 2.979 2.901 3.066 . 0 0 "[ .]" 1
185 2 6 DT H2'' 2 6 DT H6 2.680 2.140 3.210 3.107 3.012 3.159 . 0 0 "[ .]" 1
186 2 6 DT H2'' 2 7 DC H5 3.000 2.400 3.600 3.104 3.024 3.214 . 0 0 "[ .]" 1
187 2 6 DT H2'' 2 7 DC H6 2.900 2.320 3.480 2.102 2.045 2.146 0.275 2 0 "[ .]" 1
188 2 6 DT H3' 2 6 DT H6 2.630 2.100 3.150 2.823 2.770 2.869 . 0 0 "[ .]" 1
189 2 6 DT H6 2 6 DT M7 3.190 2.550 3.820 2.446 2.337 2.617 0.213 2 0 "[ .]" 1
190 2 6 DT H6 2 7 DC H5 3.080 2.460 3.690 3.193 3.078 3.333 . 0 0 "[ .]" 1
191 2 6 DT M7 2 7 DC H5 4.160 3.330 4.990 2.749 2.605 2.963 0.725 5 4 "[*- *+]" 1
192 2 7 DC H1' 2 7 DC H6 3.380 2.700 4.050 3.436 3.334 3.502 . 0 0 "[ .]" 1
193 2 7 DC H2' 2 7 DC H6 2.390 . 2.860 1.996 1.920 2.073 . 0 0 "[ .]" 1
194 2 7 DC H2'' 2 7 DC H6 3.400 2.720 4.080 2.532 2.447 2.585 0.273 1 0 "[ .]" 1
195 2 7 DC H5 2 7 DC H6 2.440 . 2.920 2.511 2.465 2.584 . 0 0 "[ .]" 1
196 2 7 DC H6 2 8 DG H8 5.000 4.000 6.000 5.208 5.140 5.332 . 0 0 "[ .]" 1
197 2 8 DG H1' 2 8 DG H2' 2.530 2.020 3.030 2.783 2.736 2.833 . 0 0 "[ .]" 1
198 2 8 DG H1' 2 8 DG H8 3.480 2.780 4.170 3.535 3.430 3.576 . 0 0 "[ .]" 1
199 2 8 DG H1' 2 9 DA H8 2.670 2.140 3.200 2.835 2.755 2.913 . 0 0 "[ .]" 1
200 2 8 DG H2' 2 8 DG H8 2.380 . 2.850 1.994 1.909 2.090 . 0 0 "[ .]" 1
201 2 8 DG H2' 2 9 DA H8 2.590 2.070 3.100 2.837 2.767 2.878 . 0 0 "[ .]" 1
202 2 8 DG H2'' 2 8 DG H8 3.000 2.400 3.600 3.339 3.228 3.457 . 0 0 "[ .]" 1
203 2 8 DG H8 2 9 DA H8 5.000 4.000 6.000 3.523 3.361 3.751 0.639 5 2 "[ - +]" 1
204 2 9 DA H1' 2 9 DA H2' 2.630 2.100 3.150 2.753 2.690 2.825 . 0 0 "[ .]" 1
205 2 9 DA H1' 2 9 DA H2'' 2.520 2.020 3.020 2.020 1.891 2.148 0.129 5 0 "[ .]" 1
206 2 9 DA H1' 2 9 DA H3' 2.920 2.340 3.500 3.238 3.210 3.261 . 0 0 "[ .]" 1
207 2 9 DA H1' 2 9 DA H8 2.690 2.150 3.220 3.234 3.153 3.273 0.053 3 0 "[ .]" 1
208 2 9 DA H1' 2 10 DC H5 3.240 2.590 3.880 3.379 3.222 3.524 . 0 0 "[ .]" 1
209 2 9 DA H1' 2 10 DC H6 2.910 2.330 3.490 2.915 2.793 3.019 . 0 0 "[ .]" 1
210 2 9 DA H2' 2 9 DA H8 2.270 . 2.720 2.074 2.006 2.189 . 0 0 "[ .]" 1
211 2 9 DA H2' 2 10 DC H5 3.020 2.420 3.620 3.100 3.052 3.176 . 0 0 "[ .]" 1
212 2 9 DA H2' 2 10 DC H6 2.980 2.380 3.570 3.379 3.331 3.471 . 0 0 "[ .]" 1
213 2 9 DA H2'' 2 9 DA H8 2.430 . 2.910 2.597 2.535 2.664 . 0 0 "[ .]" 1
214 2 9 DA H2'' 2 10 DC H5 2.950 2.360 3.540 2.135 2.072 2.197 0.288 2 0 "[ .]" 1
215 2 9 DA H2'' 2 10 DC H6 2.830 2.260 3.390 1.876 1.798 1.984 0.462 4 0 "[ .]" 1
216 2 9 DA H3' 2 10 DC H6 5.000 4.000 6.000 3.562 3.474 3.721 0.526 4 2 "[ -+.]" 1
217 2 9 DA H8 2 10 DC H5 3.820 3.060 4.580 2.685 2.494 2.801 0.566 3 1 "[ + .]" 1
218 2 10 DC H1' 2 10 DC H2' 2.550 2.040 3.060 2.814 2.734 2.881 . 0 0 "[ .]" 1
219 2 10 DC H1' 2 10 DC H2'' 2.290 . 2.750 2.163 2.086 2.275 . 0 0 "[ .]" 1
220 2 10 DC H1' 2 10 DC H6 3.000 2.400 3.600 3.295 3.221 3.353 . 0 0 "[ .]" 1
221 2 10 DC H2' 2 10 DC H6 2.440 . 2.930 2.094 1.979 2.220 . 0 0 "[ .]" 1
222 2 10 DC H2'' 2 10 DC H6 2.580 2.060 3.090 2.554 2.502 2.691 . 0 0 "[ .]" 1
223 2 10 DC H5 2 10 DC H6 2.310 . 2.770 2.436 2.397 2.471 . 0 0 "[ .]" 1
224 2 10 DC H6 2 11 DG H8 5.000 4.000 6.000 4.663 4.400 4.872 . 0 0 "[ .]" 1
225 2 11 DG H1' 2 11 DG H2' 3.000 2.400 3.600 2.908 2.843 2.962 . 0 0 "[ .]" 1
226 2 11 DG H1' 2 11 DG H2'' 2.120 . 2.540 2.158 2.000 2.318 . 0 0 "[ .]" 1
227 2 11 DG H1' 2 11 DG H8 3.000 2.400 3.600 3.210 3.049 3.293 . 0 0 "[ .]" 1
228 2 11 DG H2' 2 11 DG H8 1.880 . 2.250 2.066 2.000 2.124 . 0 0 "[ .]" 1
229 2 11 DG H2'' 2 11 DG H8 3.000 2.400 3.600 2.510 2.362 2.681 0.038 5 0 "[ .]" 1
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