NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
528017 |
2l8i   |
17409 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l8i
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 318
_Distance_constraint_stats_list.Viol_count 585
_Distance_constraint_stats_list.Viol_total 2307.446
_Distance_constraint_stats_list.Viol_max 4.444
_Distance_constraint_stats_list.Viol_rms 0.3893
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0600
_Distance_constraint_stats_list.Viol_average_violations_only 0.3586
_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 0.151 0.045 1 0 "[ . 1 ]"
1 2 DC 1.317 0.284 1 0 "[ . 1 ]"
1 3 DT 1.863 0.284 1 0 "[ . 1 ]"
1 4 DG 1.392 0.212 1 0 "[ . 1 ]"
1 5 DC 1.899 0.212 1 0 "[ . 1 ]"
1 6 DA 2.869 0.315 1 0 "[ . 1 ]"
1 7 DA 1.636 0.221 1 0 "[ . 1 ]"
1 8 DA 8.122 0.720 8 10 "[ *****-+***]"
1 9 DC 0.367 0.047 1 0 "[ . 1 ]"
1 10 DG 3.056 0.216 1 0 "[ . 1 ]"
1 11 DT 5.668 0.249 1 0 "[ . 1 ]"
1 12 DC 0.233 0.075 1 0 "[ . 1 ]"
1 13 DG 0.396 0.083 1 0 "[ . 1 ]"
2 1 DC 0.000 0.000 . 0 "[ . 1 ]"
2 2 DG 0.041 0.012 3 0 "[ . 1 ]"
2 3 DA 1.141 0.249 1 0 "[ . 1 ]"
2 4 DC 0.123 0.039 1 0 "[ . 1 ]"
2 5 DG 124.776 4.444 9 11 [-*******+**]
2 6 2L8 194.352 4.444 9 11 [*******-+**]
2 7 DT 24.767 1.474 6 11 [-****+*****]
2 8 DG 1.676 0.427 1 0 "[ . 1 ]"
2 9 DC 0.341 0.098 1 0 "[ . 1 ]"
2 10 DA 0.862 0.098 1 0 "[ . 1 ]"
2 11 DG 0.114 0.040 1 0 "[ . 1 ]"
2 12 DC 0.039 0.031 1 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 H2' 1 1 DG H8 2.220 . 2.720 2.472 2.417 2.521 . 0 0 "[ . 1 ]" 1
2 1 1 DG H3' 1 1 DG H8 3.620 3.120 4.620 4.437 4.417 4.468 . 0 0 "[ . 1 ]" 1
3 1 1 DG H4' 1 1 DG H8 4.060 3.560 4.960 4.840 4.819 4.867 . 0 0 "[ . 1 ]" 1
4 1 1 DG H2'' 1 1 DG H8 3.080 2.580 3.880 3.876 3.824 3.918 0.038 1 0 "[ . 1 ]" 1
5 1 1 DG H1' 1 1 DG H8 3.480 2.980 3.980 3.885 3.884 3.886 . 0 0 "[ . 1 ]" 1
6 1 1 DG H8 1 2 DC H5 3.560 3.060 4.260 3.773 3.637 3.834 . 0 0 "[ . 1 ]" 1
7 1 1 DG H1' 1 2 DC H5 3.850 3.350 4.350 3.693 3.583 3.834 . 0 0 "[ . 1 ]" 1
8 1 1 DG H8 1 2 DC H6 4.230 3.730 5.730 5.344 5.223 5.410 . 0 0 "[ . 1 ]" 1
9 1 1 DG H1' 1 2 DC H6 3.180 2.680 3.680 3.090 2.995 3.141 . 0 0 "[ . 1 ]" 1
10 1 1 DG H2' 1 2 DC H6 3.080 2.580 3.880 3.644 3.569 3.680 . 0 0 "[ . 1 ]" 1
11 1 1 DG H2'' 1 2 DC H6 2.920 2.020 3.420 2.018 1.975 2.035 0.045 1 0 "[ . 1 ]" 1
12 1 2 DC H1' 1 2 DC H6 3.240 2.740 3.740 3.724 3.722 3.725 . 0 0 "[ . 1 ]" 1
13 1 2 DC H2' 1 2 DC H6 2.480 . 2.980 2.254 2.223 2.302 . 0 0 "[ . 1 ]" 1
14 1 2 DC H3' 1 2 DC H6 3.340 2.840 4.240 3.996 3.975 4.042 . 0 0 "[ . 1 ]" 1
15 1 2 DC H4' 1 2 DC H6 3.790 3.290 4.690 4.490 4.458 4.522 . 0 0 "[ . 1 ]" 1
16 1 2 DC H2'' 1 2 DC H6 3.090 2.590 3.990 3.724 3.694 3.765 . 0 0 "[ . 1 ]" 1
17 1 2 DC H42 2 11 DG H1 2.450 . 2.950 2.601 2.549 2.650 . 0 0 "[ . 1 ]" 1
18 1 3 DT H3 2 11 DG H1 3.200 2.700 3.700 3.436 3.308 3.497 . 0 0 "[ . 1 ]" 1
19 1 2 DC H6 1 3 DT H6 4.080 3.580 5.580 4.980 4.903 5.041 . 0 0 "[ . 1 ]" 1
20 1 2 DC H1' 1 3 DT H6 3.220 2.720 3.720 3.213 3.173 3.279 . 0 0 "[ . 1 ]" 1
21 1 2 DC H3' 1 3 DT H6 4.000 3.500 5.100 4.972 4.917 5.086 . 0 0 "[ . 1 ]" 1
22 1 2 DC H2'' 1 3 DT H6 2.650 . 3.150 2.251 2.195 2.363 . 0 0 "[ . 1 ]" 1
23 1 3 DT H1' 1 3 DT H6 3.120 2.620 3.820 3.705 3.703 3.711 . 0 0 "[ . 1 ]" 1
24 1 3 DT H2' 1 3 DT H6 2.410 . 2.910 2.443 2.427 2.456 . 0 0 "[ . 1 ]" 1
25 1 3 DT H3' 1 3 DT H6 3.530 3.030 4.230 4.123 4.086 4.139 . 0 0 "[ . 1 ]" 1
26 1 3 DT H4' 1 3 DT H6 3.870 3.370 4.970 4.571 4.558 4.597 . 0 0 "[ . 1 ]" 1
27 1 3 DT H2'' 1 3 DT H6 2.790 2.290 3.790 3.846 3.834 3.853 0.063 7 0 "[ . 1 ]" 1
28 1 3 DT H6 1 4 DG H8 3.730 3.230 5.230 4.786 4.679 4.863 . 0 0 "[ . 1 ]" 1
29 1 2 DC H5 1 3 DT M7 3.830 3.330 4.530 3.315 3.109 3.408 0.221 1 0 "[ . 1 ]" 1
30 1 2 DC H6 1 3 DT M7 3.410 2.910 4.010 3.030 2.921 3.219 . 0 0 "[ . 1 ]" 1
31 1 2 DC H1' 1 3 DT M7 4.330 3.830 5.030 3.794 3.624 3.853 0.206 1 0 "[ . 1 ]" 1
32 1 2 DC H2' 1 3 DT M7 3.390 2.490 3.890 2.492 2.318 2.588 0.172 1 0 "[ . 1 ]" 1
33 1 2 DC H2'' 1 3 DT M7 3.520 2.620 4.020 2.613 2.336 2.809 0.284 1 0 "[ . 1 ]" 1
34 1 3 DT H1' 1 4 DG H8 3.430 2.930 3.930 3.402 3.360 3.451 . 0 0 "[ . 1 ]" 1
35 1 3 DT H1' 2 10 DA H2 3.940 3.440 5.440 4.923 4.918 4.931 . 0 0 "[ . 1 ]" 1
36 1 3 DT H3 1 4 DG H1 3.230 2.730 4.730 4.489 4.336 4.560 . 0 0 "[ . 1 ]" 1
37 1 3 DT H2' 1 4 DG H8 3.020 2.520 3.720 3.207 3.088 3.247 . 0 0 "[ . 1 ]" 1
38 1 3 DT H3' 1 4 DG H8 3.980 3.480 5.080 4.776 4.711 4.810 . 0 0 "[ . 1 ]" 1
39 1 3 DT H2'' 1 4 DG H8 2.680 . 3.180 2.062 2.005 2.108 . 0 0 "[ . 1 ]" 1
40 1 4 DG H2' 1 4 DG H8 2.170 . 2.670 2.386 2.368 2.479 . 0 0 "[ . 1 ]" 1
41 1 4 DG H3' 1 4 DG H8 3.830 3.330 4.530 4.325 4.312 4.364 . 0 0 "[ . 1 ]" 1
42 1 4 DG H4' 1 4 DG H8 3.970 3.470 4.970 4.817 4.799 4.852 . 0 0 "[ . 1 ]" 1
43 1 4 DG H2'' 1 4 DG H8 3.370 2.870 3.870 3.825 3.811 3.895 0.025 1 0 "[ . 1 ]" 1
44 1 4 DG H1' 1 4 DG H8 3.160 2.660 3.960 3.882 3.881 3.883 . 0 0 "[ . 1 ]" 1
45 1 4 DG H8 1 5 DC H5 3.350 2.850 3.850 3.899 3.887 3.953 0.103 1 0 "[ . 1 ]" 1
46 1 4 DG H1' 1 5 DC H5 3.250 2.750 4.150 4.225 4.203 4.362 0.212 1 0 "[ . 1 ]" 1
47 1 4 DG H8 1 5 DC H6 3.870 3.370 5.370 4.952 4.907 5.001 . 0 0 "[ . 1 ]" 1
48 1 4 DG H1' 1 5 DC H6 3.000 2.500 3.500 3.017 2.946 3.210 . 0 0 "[ . 1 ]" 1
49 1 4 DG H2' 1 5 DC H6 2.930 2.430 3.830 3.532 3.484 3.544 . 0 0 "[ . 1 ]" 1
50 1 4 DG H3' 1 5 DC H6 3.950 3.450 4.850 4.839 4.814 4.853 0.003 11 0 "[ . 1 ]" 1
51 1 4 DG H2'' 1 5 DC H6 2.690 . 3.190 2.143 2.121 2.155 . 0 0 "[ . 1 ]" 1
52 1 5 DC H2' 1 5 DC H6 2.500 . 3.000 2.490 2.477 2.517 . 0 0 "[ . 1 ]" 1
53 1 5 DC H4' 1 5 DC H6 3.840 3.340 4.740 4.516 4.510 4.531 . 0 0 "[ . 1 ]" 1
54 1 5 DC H2'' 1 5 DC H6 3.010 2.510 3.910 3.907 3.897 3.923 0.013 1 0 "[ . 1 ]" 1
55 1 5 DC H1' 1 5 DC H6 3.310 2.810 3.810 3.709 3.708 3.711 . 0 0 "[ . 1 ]" 1
56 1 5 DC H1' 1 6 DA H8 3.370 2.870 3.870 3.743 3.567 3.814 . 0 0 "[ . 1 ]" 1
57 1 5 DC H3' 1 5 DC H6 4.330 3.830 4.830 3.978 3.963 4.013 . 0 0 "[ . 1 ]" 1
58 1 5 DC H42 2 8 DG H1 2.460 . 2.960 2.681 2.615 2.717 . 0 0 "[ . 1 ]" 1
59 1 6 DA H2 1 7 DA H2 3.200 2.700 4.200 4.229 4.215 4.316 0.116 1 0 "[ . 1 ]" 1
60 1 6 DA H2 2 6 2L8 H3 4.970 4.470 5.470 5.563 5.537 5.785 0.315 1 0 "[ . 1 ]" 1
61 1 6 DA H2 2 7 DT H3 2.840 2.340 3.340 2.570 2.535 2.634 . 0 0 "[ . 1 ]" 1
62 1 6 DA H2 2 7 DT H1' 4.430 3.930 4.930 4.881 4.832 4.980 0.050 1 0 "[ . 1 ]" 1
63 1 6 DA H2 2 8 DG H1 3.390 2.890 4.590 4.156 4.045 4.454 . 0 0 "[ . 1 ]" 1
64 1 5 DC H6 1 6 DA H8 4.280 3.780 5.780 4.464 4.402 4.579 . 0 0 "[ . 1 ]" 1
65 1 5 DC H2' 1 6 DA H8 3.190 2.690 3.690 2.648 2.630 2.744 0.060 6 0 "[ . 1 ]" 1
66 1 5 DC H2'' 1 6 DA H8 3.150 . 3.650 2.064 1.956 2.136 . 0 0 "[ . 1 ]" 1
67 1 6 DA H1' 1 6 DA H8 3.310 2.810 3.910 3.896 3.894 3.898 . 0 0 "[ . 1 ]" 1
68 1 6 DA H2' 1 6 DA H8 2.330 . 2.830 2.431 2.382 2.456 . 0 0 "[ . 1 ]" 1
69 1 6 DA H3' 1 6 DA H8 3.730 3.230 4.530 4.327 4.301 4.397 . 0 0 "[ . 1 ]" 1
70 1 6 DA H4' 1 6 DA H8 3.890 3.390 4.990 4.978 4.972 4.986 . 0 0 "[ . 1 ]" 1
71 1 6 DA H2'' 1 6 DA H8 2.960 2.460 3.860 3.842 3.778 3.868 0.008 8 0 "[ . 1 ]" 1
72 1 6 DA H8 1 7 DA H8 3.770 3.270 5.270 4.394 4.339 4.459 . 0 0 "[ . 1 ]" 1
73 1 6 DA H1' 1 6 DA H2 3.810 3.310 4.510 4.471 4.466 4.473 . 0 0 "[ . 1 ]" 1
74 1 7 DA H2 2 7 DT H3 3.220 2.720 3.920 3.758 3.641 3.789 . 0 0 "[ . 1 ]" 1
75 1 7 DA H2 2 7 DT H1' 4.160 3.660 4.660 4.647 4.409 4.676 0.016 4 0 "[ . 1 ]" 1
76 1 6 DA H1' 1 7 DA H8 3.020 2.520 3.520 3.339 3.297 3.386 . 0 0 "[ . 1 ]" 1
77 1 6 DA H2' 1 7 DA H8 2.940 2.440 3.640 3.310 3.266 3.522 . 0 0 "[ . 1 ]" 1
78 1 6 DA H3' 1 7 DA H8 3.980 3.480 4.980 5.065 5.043 5.201 0.221 1 0 "[ . 1 ]" 1
79 1 6 DA H2'' 1 7 DA H8 2.560 2.060 3.060 2.360 2.340 2.494 . 0 0 "[ . 1 ]" 1
80 1 7 DA H2' 1 7 DA H8 2.450 . 2.950 2.548 2.532 2.570 . 0 0 "[ . 1 ]" 1
81 1 7 DA H3' 1 7 DA H8 3.760 3.260 4.460 4.413 4.390 4.449 . 0 0 "[ . 1 ]" 1
82 1 7 DA H4' 1 7 DA H8 3.830 3.330 4.930 4.908 4.895 4.933 0.003 1 0 "[ . 1 ]" 1
83 1 7 DA H2'' 1 7 DA H8 2.940 2.440 3.940 3.942 3.930 3.954 0.014 1 0 "[ . 1 ]" 1
84 1 6 DA H2 1 7 DA H1' 3.960 3.460 4.460 3.715 3.619 3.769 . 0 0 "[ . 1 ]" 1
85 1 7 DA H1' 1 7 DA H2 4.190 3.690 4.690 4.480 4.474 4.485 . 0 0 "[ . 1 ]" 1
86 1 7 DA H1' 1 7 DA H8 3.130 2.630 4.030 3.892 3.890 3.894 . 0 0 "[ . 1 ]" 1
87 1 7 DA H2 1 8 DA H2 3.550 3.050 4.450 4.317 4.290 4.363 . 0 0 "[ . 1 ]" 1
88 1 8 DA H2 1 9 DC H1' 3.640 3.140 4.740 3.718 3.633 3.859 . 0 0 "[ . 1 ]" 1
89 1 8 DA H2 2 5 DG H1 3.530 3.030 4.430 4.065 3.808 4.196 . 0 0 "[ . 1 ]" 1
90 1 8 DA H2 2 6 2L8 H3 . 3.010 3.270 3.928 3.589 3.990 0.720 8 10 "[ *****-+***]" 1
91 1 8 DA H2 2 6 2L8 H1' 3.840 3.340 4.840 3.353 3.330 3.373 0.010 6 0 "[ . 1 ]" 1
92 1 7 DA H8 1 8 DA H8 3.930 3.430 4.830 4.841 4.715 4.863 0.033 5 0 "[ . 1 ]" 1
93 1 7 DA H1' 1 8 DA H8 3.140 2.640 3.640 3.062 3.014 3.275 . 0 0 "[ . 1 ]" 1
94 1 7 DA H2' 1 8 DA H8 2.930 2.430 3.830 3.380 3.299 3.400 . 0 0 "[ . 1 ]" 1
95 1 7 DA H3' 1 8 DA H8 4.120 3.620 5.020 4.816 4.788 4.871 . 0 0 "[ . 1 ]" 1
96 1 7 DA H2'' 1 8 DA H8 2.380 . 2.880 2.074 2.050 2.134 . 0 0 "[ . 1 ]" 1
97 1 8 DA H2' 1 8 DA H8 2.400 . 2.900 2.544 2.527 2.562 . 0 0 "[ . 1 ]" 1
98 1 8 DA H3' 1 8 DA H8 3.690 3.190 4.590 4.479 4.445 4.507 . 0 0 "[ . 1 ]" 1
99 1 8 DA H4' 1 8 DA H8 3.900 3.400 5.000 4.827 4.818 4.851 . 0 0 "[ . 1 ]" 1
100 1 8 DA H2'' 1 8 DA H8 2.990 2.490 3.990 3.942 3.927 3.953 . 0 0 "[ . 1 ]" 1
101 1 8 DA H8 1 9 DC H5 3.220 2.720 4.020 3.878 3.797 3.979 . 0 0 "[ . 1 ]" 1
102 1 8 DA H8 1 9 DC H6 3.800 3.300 5.300 5.093 4.968 5.293 . 0 0 "[ . 1 ]" 1
103 1 7 DA H2 1 8 DA H1' 3.590 3.090 4.490 4.090 3.817 4.147 . 0 0 "[ . 1 ]" 1
104 1 8 DA H1' 1 8 DA H2 3.540 3.040 4.440 4.464 4.460 4.478 0.038 1 0 "[ . 1 ]" 1
105 1 8 DA H1' 1 8 DA H8 3.170 2.670 3.970 3.897 3.892 3.899 . 0 0 "[ . 1 ]" 1
106 1 8 DA H1' 1 9 DC H5 3.840 3.340 4.340 4.110 3.930 4.230 . 0 0 "[ . 1 ]" 1
107 1 8 DA H1' 1 9 DC H6 3.510 2.610 4.010 3.082 3.030 3.169 . 0 0 "[ . 1 ]" 1
108 1 8 DA H2' 1 9 DC H6 3.050 2.550 3.750 3.487 3.415 3.600 . 0 0 "[ . 1 ]" 1
109 1 8 DA H3' 1 9 DC H6 3.810 3.310 4.810 4.678 4.614 4.709 . 0 0 "[ . 1 ]" 1
110 1 8 DA H2'' 1 9 DC H6 2.760 2.060 3.260 2.027 2.013 2.034 0.047 1 0 "[ . 1 ]" 1
111 1 9 DC H1' 1 9 DC H6 3.510 3.010 4.010 3.724 3.723 3.725 . 0 0 "[ . 1 ]" 1
112 1 9 DC H2' 1 9 DC H6 2.580 2.080 3.080 2.265 2.236 2.299 . 0 0 "[ . 1 ]" 1
113 1 9 DC H3' 1 9 DC H6 4.020 3.520 4.520 4.091 4.071 4.119 . 0 0 "[ . 1 ]" 1
114 1 9 DC H4' 1 9 DC H6 3.980 3.480 4.780 4.542 4.516 4.565 . 0 0 "[ . 1 ]" 1
115 1 9 DC H2'' 1 9 DC H6 3.190 2.690 3.990 3.716 3.690 3.738 . 0 0 "[ . 1 ]" 1
116 1 9 DC H6 1 10 DG H8 4.100 3.600 5.600 4.808 4.697 4.891 . 0 0 "[ . 1 ]" 1
117 1 9 DC H1' 1 10 DG H8 3.260 2.760 3.760 3.021 2.942 3.086 . 0 0 "[ . 1 ]" 1
118 1 9 DC H42 2 5 DG H1 2.410 . 2.910 2.661 2.644 2.673 . 0 0 "[ . 1 ]" 1
119 1 10 DG H1 1 11 DT H3 3.190 2.690 3.890 2.974 2.946 3.003 . 0 0 "[ . 1 ]" 1
120 1 10 DG H1 2 5 DG H1 3.350 2.850 4.450 4.032 3.914 4.106 . 0 0 "[ . 1 ]" 1
121 1 9 DC H2' 1 10 DG H8 3.040 2.540 3.740 3.393 3.294 3.442 . 0 0 "[ . 1 ]" 1
122 1 9 DC H2'' 1 10 DG H8 2.860 . 3.360 2.038 1.968 2.068 . 0 0 "[ . 1 ]" 1
123 1 10 DG H2' 1 10 DG H8 2.560 2.060 3.060 2.423 2.385 2.442 . 0 0 "[ . 1 ]" 1
124 1 10 DG H3' 1 10 DG H8 3.330 2.830 4.430 4.337 4.305 4.356 . 0 0 "[ . 1 ]" 1
125 1 10 DG H4' 1 10 DG H8 4.130 3.630 5.030 4.790 4.771 4.834 . 0 0 "[ . 1 ]" 1
126 1 10 DG H2'' 1 10 DG H8 2.840 2.340 3.940 3.862 3.833 3.878 . 0 0 "[ . 1 ]" 1
127 1 10 DG H1' 1 10 DG H8 3.390 2.890 3.990 3.883 3.882 3.885 . 0 0 "[ . 1 ]" 1
128 1 10 DG H8 1 11 DT H6 3.810 3.310 5.310 5.276 5.219 5.366 0.056 1 0 "[ . 1 ]" 1
129 1 10 DG H1' 1 11 DT H6 3.110 2.610 3.610 3.697 3.677 3.826 0.216 1 0 "[ . 1 ]" 1
130 1 10 DG H2' 1 11 DT H6 3.030 2.530 3.730 3.736 3.709 3.799 0.069 1 0 "[ . 1 ]" 1
131 1 10 DG H3' 1 11 DT H6 3.910 3.410 5.010 5.073 5.060 5.090 0.080 2 0 "[ . 1 ]" 1
132 1 10 DG H2'' 1 11 DT H6 2.790 . 3.290 2.440 2.428 2.473 . 0 0 "[ . 1 ]" 1
133 1 11 DT H1' 1 11 DT H6 3.160 2.660 3.960 3.658 3.650 3.662 . 0 0 "[ . 1 ]" 1
134 1 11 DT H2' 1 11 DT H6 2.440 . 2.940 1.794 1.768 1.805 0.172 1 0 "[ . 1 ]" 1
135 1 11 DT H3' 1 11 DT H6 3.180 2.680 4.080 4.026 4.002 4.050 . 0 0 "[ . 1 ]" 1
136 1 11 DT H4' 1 11 DT H6 3.830 3.330 4.830 4.855 4.839 4.878 0.048 3 0 "[ . 1 ]" 1
137 1 11 DT H2'' 1 11 DT H6 2.960 2.460 3.760 3.181 3.153 3.200 . 0 0 "[ . 1 ]" 1
138 1 11 DT H6 1 12 DC H5 3.510 3.010 4.010 3.216 3.146 3.291 . 0 0 "[ . 1 ]" 1
139 1 11 DT H6 1 12 DC H6 3.860 3.360 5.360 4.464 4.342 4.621 . 0 0 "[ . 1 ]" 1
140 1 10 DG H8 1 11 DT M7 3.450 2.950 3.950 2.914 2.897 2.991 0.053 10 0 "[ . 1 ]" 1
141 1 10 DG H1' 1 11 DT M7 4.310 3.810 5.010 3.899 3.887 3.916 . 0 0 "[ . 1 ]" 1
142 1 10 DG H2' 1 11 DT M7 3.420 2.520 3.920 2.507 2.504 2.523 0.016 8 0 "[ . 1 ]" 1
143 1 10 DG H3' 1 11 DT M7 4.310 3.810 5.410 4.290 4.265 4.309 . 0 0 "[ . 1 ]" 1
144 1 10 DG H2'' 1 11 DT M7 3.480 2.580 3.980 2.543 2.512 2.555 0.068 1 0 "[ . 1 ]" 1
145 1 11 DT M7 1 12 DC H5 3.780 3.280 4.680 3.507 3.290 3.697 . 0 0 "[ . 1 ]" 1
146 1 11 DT H1' 2 3 DA H2 4.240 3.740 4.940 5.009 4.978 5.189 0.249 1 0 "[ . 1 ]" 1
147 1 11 DT H1' 1 12 DC H5 3.230 2.730 4.530 4.113 3.935 4.320 . 0 0 "[ . 1 ]" 1
148 1 11 DT H1' 1 12 DC H6 3.470 2.970 3.970 3.086 3.046 3.167 . 0 0 "[ . 1 ]" 1
149 1 11 DT H2' 1 12 DC H6 2.930 2.430 3.830 3.732 3.668 3.831 0.001 3 0 "[ . 1 ]" 1
150 1 11 DT H3' 1 12 DC H6 4.050 3.550 4.950 4.969 4.929 5.025 0.075 1 0 "[ . 1 ]" 1
151 1 11 DT H2'' 1 12 DC H6 2.620 . 3.120 2.312 2.287 2.343 . 0 0 "[ . 1 ]" 1
152 1 12 DC H2' 1 12 DC H6 2.430 . 2.930 2.025 1.964 2.058 . 0 0 "[ . 1 ]" 1
153 1 12 DC H3' 1 12 DC H6 3.570 3.070 4.270 4.034 4.011 4.051 . 0 0 "[ . 1 ]" 1
154 1 12 DC H4' 1 12 DC H6 3.940 3.440 4.840 4.734 4.712 4.751 . 0 0 "[ . 1 ]" 1
155 1 12 DC H2'' 1 12 DC H6 2.770 2.270 3.870 3.480 3.422 3.510 . 0 0 "[ . 1 ]" 1
156 1 12 DC H1' 1 12 DC H6 3.140 2.640 3.840 3.723 3.716 3.727 . 0 0 "[ . 1 ]" 1
157 1 12 DC H1' 1 13 DG H8 3.420 2.920 3.920 3.245 3.141 3.339 . 0 0 "[ . 1 ]" 1
158 1 12 DC H1' 2 3 DA H2 3.890 3.390 4.590 4.463 4.358 4.592 0.002 6 0 "[ . 1 ]" 1
159 1 12 DC H42 2 2 DG H1 2.790 2.290 3.290 2.699 2.661 2.717 . 0 0 "[ . 1 ]" 1
160 1 11 DT M7 1 12 DC H42 3.390 2.390 4.390 3.075 2.967 3.178 . 0 0 "[ . 1 ]" 1
161 1 12 DC H6 1 13 DG H8 4.060 3.560 5.560 4.400 4.253 4.486 . 0 0 "[ . 1 ]" 1
162 1 12 DC H2' 1 13 DG H8 2.990 2.490 3.790 3.422 3.365 3.466 . 0 0 "[ . 1 ]" 1
163 1 12 DC H3' 1 13 DG H8 3.960 3.460 5.060 4.966 4.868 5.033 . 0 0 "[ . 1 ]" 1
164 1 12 DC H2'' 1 13 DG H8 2.680 . 3.180 2.250 2.154 2.321 . 0 0 "[ . 1 ]" 1
165 1 13 DG H2' 1 13 DG H8 2.240 . 2.740 2.209 2.189 2.259 . 0 0 "[ . 1 ]" 1
166 1 13 DG H3' 1 13 DG H8 3.300 2.800 4.400 4.293 4.278 4.304 . 0 0 "[ . 1 ]" 1
167 1 13 DG H4' 1 13 DG H8 3.940 3.440 4.940 4.951 4.916 4.961 0.021 8 0 "[ . 1 ]" 1
168 1 13 DG H2'' 1 13 DG H8 2.710 2.210 3.610 3.632 3.617 3.693 0.083 1 0 "[ . 1 ]" 1
169 1 13 DG H1' 1 13 DG H8 3.370 2.870 3.970 3.869 3.867 3.875 . 0 0 "[ . 1 ]" 1
170 2 1 DC H2' 2 1 DC H6 2.510 2.010 3.010 2.422 2.374 2.449 . 0 0 "[ . 1 ]" 1
171 2 1 DC H3' 2 1 DC H6 3.330 2.830 4.230 3.955 3.918 3.994 . 0 0 "[ . 1 ]" 1
172 2 1 DC H4' 2 1 DC H6 3.910 3.410 4.610 4.214 4.194 4.228 . 0 0 "[ . 1 ]" 1
173 2 1 DC H2'' 2 1 DC H6 3.100 2.600 4.000 3.879 3.845 3.897 . 0 0 "[ . 1 ]" 1
174 2 1 DC H6 2 2 DG H8 4.210 3.710 5.710 4.297 4.213 4.398 . 0 0 "[ . 1 ]" 1
175 2 1 DC H1' 2 1 DC H6 3.050 2.550 3.850 3.721 3.719 3.723 . 0 0 "[ . 1 ]" 1
176 2 1 DC H1' 2 2 DG H8 3.440 2.940 3.940 3.467 3.413 3.549 . 0 0 "[ . 1 ]" 1
177 1 11 DT H3 2 2 DG H1 3.350 2.850 3.850 3.625 3.532 3.774 . 0 0 "[ . 1 ]" 1
178 2 1 DC H2' 2 2 DG H8 2.890 2.390 3.690 2.584 2.510 2.670 . 0 0 "[ . 1 ]" 1
179 2 1 DC H3' 2 2 DG H8 3.900 3.400 4.900 4.465 4.424 4.504 . 0 0 "[ . 1 ]" 1
180 2 1 DC H2'' 2 2 DG H8 2.710 2.010 3.210 2.063 2.024 2.124 . 0 0 "[ . 1 ]" 1
181 2 2 DG H2' 2 2 DG H8 2.160 . 2.660 2.261 2.228 2.296 . 0 0 "[ . 1 ]" 1
182 2 2 DG H3' 2 2 DG H8 3.160 2.660 4.460 4.358 4.341 4.377 . 0 0 "[ . 1 ]" 1
183 2 2 DG H2'' 2 2 DG H8 3.190 2.690 3.990 3.648 3.610 3.685 . 0 0 "[ . 1 ]" 1
184 2 2 DG H1' 2 2 DG H8 3.260 2.760 3.960 3.878 3.874 3.882 . 0 0 "[ . 1 ]" 1
185 2 2 DG H1' 2 3 DA H8 2.890 2.390 3.390 3.222 3.135 3.340 . 0 0 "[ . 1 ]" 1
186 2 2 DG H4' 2 2 DG H8 4.260 3.760 5.160 5.021 4.986 5.042 . 0 0 "[ . 1 ]" 1
187 1 10 DG H1 2 3 DA H2 3.460 2.960 3.960 3.984 3.965 4.049 0.089 1 0 "[ . 1 ]" 1
188 1 11 DT H3 2 3 DA H2 2.710 2.210 3.210 2.751 2.739 2.780 . 0 0 "[ . 1 ]" 1
189 2 2 DG H1 2 3 DA H2 4.140 3.640 4.640 4.055 3.863 4.188 . 0 0 "[ . 1 ]" 1
190 2 3 DA H1' 2 3 DA H2 4.460 3.960 4.960 4.512 4.496 4.524 . 0 0 "[ . 1 ]" 1
191 2 2 DG H8 2 3 DA H8 3.780 3.280 5.080 4.964 4.796 5.092 0.012 3 0 "[ . 1 ]" 1
192 2 2 DG H2' 2 3 DA H8 2.960 2.460 3.660 3.626 3.568 3.666 0.006 3 0 "[ . 1 ]" 1
193 2 2 DG H3' 2 3 DA H8 3.960 3.460 4.860 4.718 4.628 4.802 . 0 0 "[ . 1 ]" 1
194 2 2 DG H2'' 2 3 DA H8 2.620 2.020 3.120 2.092 2.058 2.147 . 0 0 "[ . 1 ]" 1
195 2 3 DA H2' 2 3 DA H8 2.470 . 2.970 2.238 2.185 2.291 . 0 0 "[ . 1 ]" 1
196 2 3 DA H3' 2 3 DA H8 3.240 2.740 4.540 4.217 4.130 4.290 . 0 0 "[ . 1 ]" 1
197 2 3 DA H4' 2 3 DA H8 4.190 3.690 4.990 4.853 4.806 4.901 . 0 0 "[ . 1 ]" 1
198 2 3 DA H2'' 2 3 DA H8 2.940 2.440 3.940 3.706 3.684 3.735 . 0 0 "[ . 1 ]" 1
199 2 3 DA H1' 2 3 DA H8 3.370 2.870 3.970 3.876 3.869 3.883 . 0 0 "[ . 1 ]" 1
200 2 3 DA H1' 2 4 DC H6 3.200 2.700 3.700 2.864 2.793 3.202 . 0 0 "[ . 1 ]" 1
201 2 3 DA H8 2 4 DC H5 3.300 2.800 4.000 3.414 3.336 3.492 . 0 0 "[ . 1 ]" 1
202 2 3 DA H1' 2 4 DC H5 3.890 3.390 4.390 4.072 3.978 4.412 0.022 1 0 "[ . 1 ]" 1
203 2 3 DA H8 2 4 DC H6 3.870 3.370 5.370 4.617 4.536 4.689 . 0 0 "[ . 1 ]" 1
204 2 3 DA H2' 2 4 DC H6 2.860 2.360 3.860 3.330 3.264 3.388 . 0 0 "[ . 1 ]" 1
205 2 3 DA H3' 2 4 DC H6 3.770 3.270 4.870 4.722 4.704 4.779 . 0 0 "[ . 1 ]" 1
206 2 3 DA H2'' 2 4 DC H6 2.810 2.010 3.310 2.011 2.001 2.080 0.009 4 0 "[ . 1 ]" 1
207 2 4 DC H1' 2 4 DC H6 3.520 3.020 4.020 3.726 3.725 3.729 . 0 0 "[ . 1 ]" 1
208 2 4 DC H2' 2 4 DC H6 2.500 . 3.000 2.249 2.181 2.279 . 0 0 "[ . 1 ]" 1
209 2 4 DC H3' 2 4 DC H6 3.440 2.940 4.240 4.081 4.059 4.106 . 0 0 "[ . 1 ]" 1
210 2 4 DC H4' 2 4 DC H6 3.860 3.360 4.760 4.597 4.569 4.677 . 0 0 "[ . 1 ]" 1
211 2 4 DC H2'' 2 4 DC H6 3.000 2.500 3.800 3.697 3.629 3.720 . 0 0 "[ . 1 ]" 1
212 2 3 DA H2 2 4 DC H1' 3.580 3.080 4.480 3.988 3.885 4.099 . 0 0 "[ . 1 ]" 1
213 1 10 DG H1 2 4 DC H42 2.440 . 2.940 2.667 2.652 2.698 . 0 0 "[ . 1 ]" 1
214 2 5 DG H1 2 6 2L8 H3 3.230 2.730 3.730 6.665 6.470 6.797 3.067 6 11 [-****+*****] 1
215 2 4 DC H6 2 5 DG H8 3.950 3.450 5.450 4.406 4.359 4.463 . 0 0 "[ . 1 ]" 1
216 2 4 DC H1' 2 5 DG H8 3.260 2.760 3.760 3.265 3.220 3.333 . 0 0 "[ . 1 ]" 1
217 2 4 DC H2' 2 5 DG H8 3.010 2.510 3.710 3.197 3.146 3.305 . 0 0 "[ . 1 ]" 1
218 2 4 DC H3' 2 5 DG H8 4.000 3.500 4.900 4.878 4.818 4.939 0.039 1 0 "[ . 1 ]" 1
219 2 4 DC H2'' 2 5 DG H8 2.750 . 3.250 2.190 2.145 2.223 . 0 0 "[ . 1 ]" 1
220 2 5 DG Q2' 2 5 DG H8 . 2.340 2.740 2.434 2.369 2.477 . 0 0 "[ . 1 ]" 1
221 2 5 DG H3' 2 5 DG H8 3.470 2.970 4.470 4.343 4.322 4.366 . 0 0 "[ . 1 ]" 1
222 2 5 DG H4' 2 5 DG H8 3.830 3.330 5.030 4.911 4.901 4.934 . 0 0 "[ . 1 ]" 1
223 2 5 DG H1' 2 5 DG H8 3.510 3.010 4.010 3.884 3.883 3.886 . 0 0 "[ . 1 ]" 1
224 2 5 DG H1' 2 6 2L8 H6 3.180 2.680 3.680 8.063 7.955 8.124 4.444 9 11 [-*******+**] 1
225 2 5 DG Q2' 2 6 2L8 H6 3.040 2.540 3.270 7.291 7.270 7.306 4.036 2 11 [*+********-] 1
226 2 6 2L8 H1' 2 6 2L8 H6 3.430 3.230 3.920 3.354 3.349 3.395 . 0 0 "[ . 1 ]" 1
227 2 6 2L8 H2' 2 6 2L8 H6 . 2.670 3.090 3.716 3.709 3.738 0.648 1 11 [+****-*****] 1
228 2 6 2L8 H3' 2 6 2L8 H6 . 3.810 4.220 4.783 4.769 4.850 0.630 1 11 [+******-***] 1
229 2 6 2L8 H4' 2 6 2L8 H6 3.740 3.240 4.740 4.126 4.121 4.158 . 0 0 "[ . 1 ]" 1
230 2 6 2L8 H6 2 6 2L8 H7AA 3.480 2.480 4.480 4.608 4.562 4.621 0.141 9 0 "[ . 1 ]" 1
231 2 6 2L8 H6 2 6 2L8 H7AB 4.080 3.080 5.080 3.374 3.261 3.401 . 0 0 "[ . 1 ]" 1
232 2 6 2L8 H3' 2 7 DT H6 4.170 3.670 5.070 3.728 3.542 3.757 0.128 1 0 "[ . 1 ]" 1
233 2 6 2L8 H3A 2 6 2L8 H6 4.040 3.040 5.040 4.418 3.954 4.475 . 0 0 "[ . 1 ]" 1
234 2 6 2L8 H1' 2 6 2L8 H3A . 4.940 5.290 4.828 4.488 4.866 0.452 1 0 "[ . 1 ]" 1
235 2 6 2L8 H1A 2 6 2L8 H3A 3.240 2.240 4.240 4.048 4.044 4.081 . 0 0 "[ . 1 ]" 1
236 2 6 2L8 H3A 2 6 2L8 H7AA 3.340 2.340 4.340 3.102 3.073 3.338 . 0 0 "[ . 1 ]" 1
237 2 6 2L8 H3A 2 6 2L8 H7AB 3.340 2.340 4.340 3.875 3.811 3.883 . 0 0 "[ . 1 ]" 1
238 2 6 2L8 H3' 2 6 2L8 H3A 4.540 3.540 5.540 4.945 4.866 4.964 . 0 0 "[ . 1 ]" 1
239 2 6 2L8 H3A 2 6 2L8 H4' 4.640 3.640 5.640 2.509 2.379 2.537 1.261 1 11 [+*******-**] 1
240 2 6 2L8 H3A 2 6 2L8 HC2' 3.770 2.770 4.770 5.357 5.091 5.389 0.619 7 10 "[ ****-+****]" 1
241 2 6 2L8 H2' 2 6 2L8 H3A 4.550 3.550 5.550 5.889 5.582 5.936 0.386 9 0 "[ . 1 ]" 1
242 2 6 2L8 H3 2 7 DT H3 3.460 2.960 3.960 3.997 3.982 4.073 0.113 1 0 "[ . 1 ]" 1
243 2 6 2L8 H6 2 7 DT H6 4.540 4.040 6.040 5.346 5.337 5.357 . 0 0 "[ . 1 ]" 1
244 2 6 2L8 H1' 2 7 DT H6 3.370 2.870 4.470 4.627 4.586 4.635 0.165 9 0 "[ . 1 ]" 1
245 2 6 2L8 H2' 2 7 DT H6 2.590 2.090 3.090 2.002 1.916 2.015 0.174 1 0 "[ . 1 ]" 1
246 2 7 DT H1' 2 7 DT H6 3.430 2.930 3.930 3.716 3.714 3.717 . 0 0 "[ . 1 ]" 1
247 2 7 DT H2' 2 7 DT H6 2.430 . 2.930 2.102 2.094 2.117 . 0 0 "[ . 1 ]" 1
248 2 7 DT H3' 2 7 DT H6 3.320 2.820 4.220 3.982 3.975 3.992 . 0 0 "[ . 1 ]" 1
249 2 7 DT H4' 2 7 DT H6 3.820 3.320 4.920 4.753 4.745 4.761 . 0 0 "[ . 1 ]" 1
250 2 7 DT H2'' 2 7 DT H6 2.830 2.330 3.930 3.550 3.540 3.565 . 0 0 "[ . 1 ]" 1
251 2 7 DT H6 2 8 DG H8 3.760 3.260 5.260 4.555 4.446 4.603 . 0 0 "[ . 1 ]" 1
252 2 6 2L8 H6 2 7 DT M7 3.640 3.140 4.340 2.989 2.938 3.000 0.202 1 0 "[ . 1 ]" 1
253 2 6 2L8 H1' 2 7 DT M7 4.410 3.910 4.910 3.962 3.845 3.982 0.065 1 0 "[ . 1 ]" 1
254 2 6 2L8 H2' 2 7 DT M7 3.540 2.240 4.040 2.184 1.951 2.211 0.289 1 0 "[ . 1 ]" 1
255 2 6 2L8 H3' 2 7 DT M7 4.520 4.020 5.420 3.890 3.711 3.919 0.309 1 0 "[ . 1 ]" 1
256 2 6 2L8 HC2' 2 7 DT M7 3.830 2.930 4.330 5.784 5.668 5.804 1.474 6 11 [-****+*****] 1
257 1 4 DG H1 2 8 DG H1 3.210 2.210 4.210 3.391 3.270 3.452 . 0 0 "[ . 1 ]" 1
258 2 7 DT H3 2 8 DG H1 3.360 2.860 4.260 3.780 3.689 3.999 . 0 0 "[ . 1 ]" 1
259 2 7 DT H1' 2 8 DG H8 3.150 2.650 3.650 3.089 3.052 3.348 . 0 0 "[ . 1 ]" 1
260 2 7 DT H2' 2 8 DG H8 3.020 2.520 3.520 3.381 3.339 3.416 . 0 0 "[ . 1 ]" 1
261 2 7 DT H3' 2 8 DG H8 3.800 3.300 5.100 4.854 4.808 4.972 . 0 0 "[ . 1 ]" 1
262 2 7 DT H4' 2 8 DG H8 4.060 3.560 5.360 5.507 5.468 5.787 0.427 1 0 "[ . 1 ]" 1
263 2 7 DT H2'' 2 8 DG H8 2.420 . 2.920 2.077 2.032 2.221 . 0 0 "[ . 1 ]" 1
264 2 8 DG H2' 2 8 DG H8 2.190 . 2.690 2.384 2.363 2.406 . 0 0 "[ . 1 ]" 1
265 2 8 DG H3' 2 8 DG H8 3.520 3.020 4.420 4.371 4.358 4.398 . 0 0 "[ . 1 ]" 1
266 2 8 DG H4' 2 8 DG H8 4.010 3.510 5.010 4.887 4.876 4.940 . 0 0 "[ . 1 ]" 1
267 2 8 DG H2'' 2 8 DG H8 3.240 2.740 4.140 3.800 3.784 3.816 . 0 0 "[ . 1 ]" 1
268 2 8 DG H1' 2 8 DG H8 3.130 2.630 4.030 3.884 3.883 3.886 . 0 0 "[ . 1 ]" 1
269 2 8 DG H8 2 9 DC H5 3.390 2.890 3.890 3.535 3.490 3.584 . 0 0 "[ . 1 ]" 1
270 2 8 DG H1' 2 9 DC H5 3.410 2.910 3.910 3.654 3.606 3.863 . 0 0 "[ . 1 ]" 1
271 2 8 DG H8 2 9 DC H6 3.850 3.350 5.350 5.157 5.099 5.181 . 0 0 "[ . 1 ]" 1
272 2 8 DG H1' 2 9 DC H6 2.990 2.490 3.490 3.055 3.020 3.190 . 0 0 "[ . 1 ]" 1
273 2 8 DG H2' 2 9 DC H6 3.030 2.530 3.930 3.635 3.625 3.656 . 0 0 "[ . 1 ]" 1
274 2 8 DG H3' 2 9 DC H6 3.630 3.130 4.730 4.703 4.669 4.787 0.057 1 0 "[ . 1 ]" 1
275 2 8 DG H2'' 2 9 DC H6 2.680 . 3.180 2.082 2.060 2.125 . 0 0 "[ . 1 ]" 1
276 2 9 DC H1' 2 9 DC H6 3.220 2.720 3.920 3.714 3.713 3.715 . 0 0 "[ . 1 ]" 1
277 2 9 DC H2' 2 9 DC H6 2.350 . 2.850 2.015 2.003 2.022 . 0 0 "[ . 1 ]" 1
278 2 9 DC H3' 2 9 DC H6 3.360 2.860 4.160 3.887 3.873 3.918 . 0 0 "[ . 1 ]" 1
279 2 9 DC H4' 2 9 DC H6 3.900 3.400 4.800 4.447 4.427 4.509 . 0 0 "[ . 1 ]" 1
280 2 9 DC H2'' 2 9 DC H6 2.770 2.270 3.870 3.538 3.516 3.548 . 0 0 "[ . 1 ]" 1
281 1 4 DG H1 2 9 DC H42 2.390 . 2.890 2.602 2.582 2.620 . 0 0 "[ . 1 ]" 1
282 1 3 DT H3 2 10 DA H2 2.490 . 2.990 2.712 2.700 2.726 . 0 0 "[ . 1 ]" 1
283 1 4 DG H1 2 10 DA H2 3.400 2.900 4.700 4.417 4.359 4.437 . 0 0 "[ . 1 ]" 1
284 2 10 DA H2 2 11 DG H1 4.100 3.600 5.000 4.784 4.718 4.876 . 0 0 "[ . 1 ]" 1
285 2 9 DC H6 2 10 DA H8 4.110 3.610 5.610 4.588 4.564 4.622 . 0 0 "[ . 1 ]" 1
286 2 9 DC H1' 2 10 DA H8 3.170 2.670 3.670 2.717 2.696 2.742 . 0 0 "[ . 1 ]" 1
287 2 9 DC H2' 2 10 DA H8 3.200 2.700 3.900 3.434 3.420 3.447 . 0 0 "[ . 1 ]" 1
288 2 9 DC H3' 2 10 DA H8 4.110 3.610 5.010 4.889 4.813 4.913 . 0 0 "[ . 1 ]" 1
289 2 9 DC H2'' 2 10 DA H8 3.110 2.210 3.610 2.184 2.112 2.205 0.098 1 0 "[ . 1 ]" 1
290 2 10 DA H2' 2 10 DA H8 2.270 . 2.770 2.561 2.525 2.572 . 0 0 "[ . 1 ]" 1
291 2 10 DA H3' 2 10 DA H8 3.540 3.040 4.540 4.464 4.419 4.480 . 0 0 "[ . 1 ]" 1
292 2 10 DA H4' 2 10 DA H8 3.860 3.360 4.960 4.839 4.832 4.847 . 0 0 "[ . 1 ]" 1
293 2 10 DA H2'' 2 10 DA H8 2.700 2.200 3.900 3.953 3.934 3.960 0.060 8 0 "[ . 1 ]" 1
294 2 10 DA H8 2 11 DG H8 3.700 3.200 5.200 4.866 4.778 4.959 . 0 0 "[ . 1 ]" 1
295 2 10 DA H1' 2 10 DA H2 3.410 2.910 4.610 4.486 4.476 4.489 . 0 0 "[ . 1 ]" 1
296 2 10 DA H1' 2 10 DA H8 3.280 2.780 3.980 3.890 3.888 3.892 . 0 0 "[ . 1 ]" 1
297 2 10 DA H1' 2 11 DG H8 3.390 2.890 3.890 3.377 3.170 3.467 . 0 0 "[ . 1 ]" 1
298 2 10 DA H2' 2 11 DG H8 2.910 2.410 3.810 3.470 3.356 3.568 . 0 0 "[ . 1 ]" 1
299 2 10 DA H3' 2 11 DG H8 3.830 3.330 5.330 4.995 4.836 5.128 . 0 0 "[ . 1 ]" 1
300 2 10 DA H2'' 2 11 DG H8 2.790 . 3.290 2.293 2.120 2.433 . 0 0 "[ . 1 ]" 1
301 2 11 DG H2' 2 11 DG H8 2.420 . 2.920 2.438 2.407 2.488 . 0 0 "[ . 1 ]" 1
302 2 11 DG H3' 2 11 DG H8 3.290 2.790 4.590 4.421 4.396 4.456 . 0 0 "[ . 1 ]" 1
303 2 11 DG H4' 2 11 DG H8 3.810 3.310 5.010 4.895 4.869 4.920 . 0 0 "[ . 1 ]" 1
304 2 11 DG H2'' 2 11 DG H8 2.740 2.240 3.840 3.837 3.804 3.880 0.040 1 0 "[ . 1 ]" 1
305 2 10 DA H2 2 11 DG H1' 3.630 3.130 4.730 3.743 3.647 3.872 . 0 0 "[ . 1 ]" 1
306 2 11 DG H1' 2 11 DG H8 3.560 3.060 4.060 3.887 3.886 3.888 . 0 0 "[ . 1 ]" 1
307 2 11 DG H8 2 12 DC H5 3.310 2.810 3.910 3.705 3.630 3.810 . 0 0 "[ . 1 ]" 1
308 2 11 DG H1' 2 12 DC H5 3.590 3.090 4.190 4.036 3.897 4.105 . 0 0 "[ . 1 ]" 1
309 2 11 DG H8 2 12 DC H6 3.740 3.240 5.240 5.112 5.008 5.271 0.031 1 0 "[ . 1 ]" 1
310 2 11 DG H1' 2 12 DC H6 3.020 2.520 3.520 3.198 3.151 3.263 . 0 0 "[ . 1 ]" 1
311 2 11 DG H2' 2 12 DC H6 2.880 2.380 3.880 3.538 3.489 3.596 . 0 0 "[ . 1 ]" 1
312 2 11 DG H3' 2 12 DC H6 3.780 3.280 4.680 4.648 4.580 4.672 . 0 0 "[ . 1 ]" 1
313 2 11 DG H2'' 2 12 DC H6 2.710 2.010 3.210 2.018 2.004 2.036 0.006 1 0 "[ . 1 ]" 1
314 2 12 DC H1' 2 12 DC H6 3.260 2.760 3.960 3.724 3.722 3.725 . 0 0 "[ . 1 ]" 1
315 2 12 DC H2' 2 12 DC H6 2.500 . 3.000 2.141 2.101 2.172 . 0 0 "[ . 1 ]" 1
316 2 12 DC H3' 2 12 DC H6 3.090 2.590 4.190 4.033 4.021 4.046 . 0 0 "[ . 1 ]" 1
317 2 12 DC H4' 2 12 DC H6 3.720 3.220 4.620 4.577 4.525 4.606 . 0 0 "[ . 1 ]" 1
318 2 12 DC H2'' 2 12 DC H6 2.800 2.300 3.800 3.615 3.577 3.648 . 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 78
_Distance_constraint_stats_list.Viol_count 176
_Distance_constraint_stats_list.Viol_total 278.307
_Distance_constraint_stats_list.Viol_max 1.260
_Distance_constraint_stats_list.Viol_rms 0.1630
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0295
_Distance_constraint_stats_list.Viol_average_violations_only 0.1438
_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 0.008 0.002 1 0 "[ . 1 ]"
1 2 DC 0.006 0.001 7 0 "[ . 1 ]"
1 3 DT 0.007 0.003 1 0 "[ . 1 ]"
1 4 DG 0.005 0.001 1 0 "[ . 1 ]"
1 5 DC 0.003 0.001 1 0 "[ . 1 ]"
1 6 DA 0.014 0.006 1 0 "[ . 1 ]"
1 7 DA 0.002 0.002 1 0 "[ . 1 ]"
1 8 DA 25.209 1.260 8 11 [-******+***]
1 9 DC 0.008 0.002 1 0 "[ . 1 ]"
1 10 DG 0.009 0.002 1 0 "[ . 1 ]"
1 11 DT 0.009 0.003 1 0 "[ . 1 ]"
1 12 DC 0.014 0.002 1 0 "[ . 1 ]"
1 13 DG 0.008 0.002 1 0 "[ . 1 ]"
2 1 DC 0.008 0.002 1 0 "[ . 1 ]"
2 2 DG 0.014 0.002 1 0 "[ . 1 ]"
2 3 DA 0.009 0.003 1 0 "[ . 1 ]"
2 4 DC 0.009 0.002 1 0 "[ . 1 ]"
2 5 DG 0.008 0.002 1 0 "[ . 1 ]"
2 6 2L8 25.211 1.260 8 11 [-******+***]
2 7 DT 0.014 0.006 1 0 "[ . 1 ]"
2 8 DG 0.003 0.001 1 0 "[ . 1 ]"
2 9 DC 0.005 0.001 1 0 "[ . 1 ]"
2 10 DA 0.007 0.003 1 0 "[ . 1 ]"
2 11 DG 0.006 0.001 7 0 "[ . 1 ]"
2 12 DC 0.008 0.002 1 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 2 DC N3 2 11 DG N1 2.870 2.670 3.070 2.776 2.768 2.784 . 0 0 "[ . 1 ]" 2
2 1 2 DC N3 2 11 DG H1 1.860 . 2.060 1.770 1.762 1.778 . 0 0 "[ . 1 ]" 2
3 1 2 DC N4 2 11 DG O6 2.810 2.610 3.010 2.813 2.801 2.834 . 0 0 "[ . 1 ]" 2
4 1 2 DC O2 2 11 DG N2 2.810 2.610 3.010 2.610 2.609 2.610 0.001 7 0 "[ . 1 ]" 2
5 1 2 DC N3 2 11 DG N2 3.580 3.380 3.780 3.595 3.558 3.634 . 0 0 "[ . 1 ]" 2
6 1 2 DC N3 2 11 DG O6 3.630 3.430 3.830 3.456 3.429 3.491 0.001 1 0 "[ . 1 ]" 2
7 1 1 DG N1 2 12 DC N3 2.870 2.670 3.070 2.804 2.796 2.809 . 0 0 "[ . 1 ]" 2
8 1 1 DG H1 2 12 DC N3 1.860 . 2.060 1.801 1.792 1.808 . 0 0 "[ . 1 ]" 2
9 1 1 DG O6 2 12 DC N4 2.810 2.610 3.010 2.870 2.855 2.882 . 0 0 "[ . 1 ]" 2
10 1 1 DG N2 2 12 DC O2 2.810 2.610 3.010 2.610 2.608 2.611 0.002 1 0 "[ . 1 ]" 2
11 1 1 DG N2 2 12 DC N3 3.580 3.380 3.780 3.662 3.648 3.671 . 0 0 "[ . 1 ]" 2
12 1 1 DG O6 2 12 DC N3 3.630 3.430 3.830 3.430 3.429 3.431 0.001 5 0 "[ . 1 ]" 2
13 1 4 DG N1 2 9 DC N3 2.870 2.670 3.070 2.751 2.741 2.766 . 0 0 "[ . 1 ]" 2
14 1 4 DG H1 2 9 DC N3 1.860 . 2.060 1.745 1.737 1.760 . 0 0 "[ . 1 ]" 2
15 1 4 DG O6 2 9 DC N4 2.810 2.610 3.010 2.802 2.779 2.816 . 0 0 "[ . 1 ]" 2
16 1 4 DG N2 2 9 DC O2 2.810 2.610 3.010 2.610 2.609 2.611 0.001 6 0 "[ . 1 ]" 2
17 1 4 DG N2 2 9 DC N3 3.580 3.380 3.780 3.585 3.571 3.608 . 0 0 "[ . 1 ]" 2
18 1 4 DG O6 2 9 DC N3 3.630 3.430 3.830 3.430 3.429 3.431 0.001 1 0 "[ . 1 ]" 2
19 1 5 DC N3 2 8 DG N1 2.870 2.670 3.070 2.811 2.773 2.842 . 0 0 "[ . 1 ]" 2
20 1 5 DC N3 2 8 DG H1 1.860 . 2.060 1.819 1.768 1.849 . 0 0 "[ . 1 ]" 2
21 1 5 DC N4 2 8 DG O6 2.810 2.610 3.010 2.894 2.819 2.953 . 0 0 "[ . 1 ]" 2
22 1 5 DC O2 2 8 DG N2 2.810 2.610 3.010 2.610 2.609 2.611 0.001 1 0 "[ . 1 ]" 2
23 1 5 DC N3 2 8 DG N2 3.580 3.380 3.780 3.654 3.608 3.677 . 0 0 "[ . 1 ]" 2
24 1 5 DC N3 2 8 DG O6 3.630 3.430 3.830 3.451 3.436 3.496 . 0 0 "[ . 1 ]" 2
25 1 10 DG N1 2 4 DC N3 2.870 2.670 3.070 2.784 2.773 2.798 . 0 0 "[ . 1 ]" 2
26 1 10 DG H1 2 4 DC N3 1.860 . 2.060 1.786 1.774 1.798 . 0 0 "[ . 1 ]" 2
27 1 10 DG O6 2 4 DC N4 2.810 2.610 3.010 2.839 2.817 2.882 . 0 0 "[ . 1 ]" 2
28 1 10 DG N2 2 4 DC O2 2.810 2.610 3.010 2.610 2.608 2.610 0.002 1 0 "[ . 1 ]" 2
29 1 10 DG N2 2 4 DC N3 3.580 3.380 3.780 3.631 3.613 3.658 . 0 0 "[ . 1 ]" 2
30 1 10 DG O6 2 4 DC N3 3.630 3.430 3.830 3.430 3.429 3.431 0.001 1 0 "[ . 1 ]" 2
31 1 9 DC N3 2 5 DG N1 2.870 2.670 3.070 2.788 2.779 2.795 . 0 0 "[ . 1 ]" 2
32 1 9 DC N3 2 5 DG H1 1.860 . 2.060 1.786 1.774 1.793 . 0 0 "[ . 1 ]" 2
33 1 9 DC N4 2 5 DG O6 2.810 2.610 3.010 2.838 2.828 2.855 . 0 0 "[ . 1 ]" 2
34 1 9 DC O2 2 5 DG N2 2.810 2.610 3.010 2.610 2.608 2.611 0.002 1 0 "[ . 1 ]" 2
35 1 9 DC N3 2 5 DG N2 3.580 3.380 3.780 3.639 3.626 3.651 . 0 0 "[ . 1 ]" 2
36 1 9 DC N3 2 5 DG O6 3.630 3.430 3.830 3.430 3.429 3.431 0.001 6 0 "[ . 1 ]" 2
37 1 12 DC N3 2 2 DG N1 2.870 2.670 3.070 2.801 2.776 2.811 . 0 0 "[ . 1 ]" 2
38 1 12 DC N3 2 2 DG H1 1.860 . 2.060 1.798 1.771 1.809 . 0 0 "[ . 1 ]" 2
39 1 12 DC N4 2 2 DG O6 2.810 2.610 3.010 2.895 2.877 2.912 . 0 0 "[ . 1 ]" 2
40 1 12 DC O2 2 2 DG N2 2.810 2.610 3.010 2.610 2.608 2.611 0.002 1 0 "[ . 1 ]" 2
41 1 12 DC N3 2 2 DG N2 3.580 3.380 3.780 3.656 3.625 3.671 . 0 0 "[ . 1 ]" 2
42 1 12 DC N3 2 2 DG O6 3.630 3.430 3.830 3.429 3.428 3.431 0.002 1 0 "[ . 1 ]" 2
43 1 13 DG N1 2 1 DC N3 2.870 2.670 3.070 2.797 2.788 2.801 . 0 0 "[ . 1 ]" 2
44 1 13 DG H1 2 1 DC N3 1.860 . 2.060 1.792 1.783 1.797 . 0 0 "[ . 1 ]" 2
45 1 13 DG O6 2 1 DC N4 2.810 2.610 3.010 2.852 2.842 2.862 . 0 0 "[ . 1 ]" 2
46 1 13 DG N2 2 1 DC O2 2.810 2.610 3.010 2.610 2.608 2.611 0.002 1 0 "[ . 1 ]" 2
47 1 13 DG N2 2 1 DC N3 3.580 3.380 3.780 3.651 3.640 3.658 . 0 0 "[ . 1 ]" 2
48 1 13 DG O6 2 1 DC N3 3.630 3.430 3.830 3.430 3.429 3.431 0.001 1 0 "[ . 1 ]" 2
49 1 3 DT N3 2 10 DA N1 2.920 2.720 3.120 2.720 2.717 2.721 0.003 1 0 "[ . 1 ]" 2
50 1 3 DT H3 2 10 DA N1 1.810 . 2.010 1.712 1.707 1.715 . 0 0 "[ . 1 ]" 2
51 1 3 DT O4 2 10 DA N6 2.890 2.690 3.090 2.727 2.689 2.738 0.001 1 0 "[ . 1 ]" 2
52 1 3 DT O2 2 10 DA H2 2.940 2.740 3.140 2.740 2.740 2.741 0.000 9 0 "[ . 1 ]" 2
53 1 3 DT O4 2 10 DA N1 3.690 3.490 3.890 3.498 3.490 3.512 . 0 0 "[ . 1 ]" 2
54 1 3 DT O2 2 10 DA N1 3.670 3.470 3.870 3.507 3.496 3.517 . 0 0 "[ . 1 ]" 2
55 1 6 DA N1 2 7 DT N3 2.920 2.720 3.120 2.719 2.714 2.721 0.006 1 0 "[ . 1 ]" 2
56 1 6 DA N1 2 7 DT H3 1.810 . 2.010 1.725 1.709 1.729 . 0 0 "[ . 1 ]" 2
57 1 6 DA N6 2 7 DT O4 2.890 2.590 3.190 2.780 2.646 2.838 . 0 0 "[ . 1 ]" 2
58 1 6 DA H2 2 7 DT O2 2.940 2.640 3.240 2.701 2.650 2.794 . 0 0 "[ . 1 ]" 2
59 1 6 DA N1 2 7 DT O4 3.690 3.390 3.990 3.390 3.389 3.391 0.001 7 0 "[ . 1 ]" 2
60 1 6 DA N1 2 7 DT O2 3.670 3.370 3.970 3.613 3.591 3.615 . 0 0 "[ . 1 ]" 2
61 1 7 DA N1 2 6 2L8 N3 2.920 2.720 3.120 2.811 2.718 2.854 0.002 1 0 "[ . 1 ]" 2
62 1 7 DA N1 2 6 2L8 H3 1.810 . 2.010 1.802 1.716 1.846 . 0 0 "[ . 1 ]" 2
63 1 7 DA N6 2 6 2L8 O4 2.890 2.590 3.190 2.968 2.687 3.061 . 0 0 "[ . 1 ]" 2
64 1 7 DA H2 2 6 2L8 O2 2.940 2.640 3.240 2.685 2.667 2.741 . 0 0 "[ . 1 ]" 2
65 1 7 DA N1 2 6 2L8 O4 3.690 3.390 3.990 3.457 3.426 3.498 . 0 0 "[ . 1 ]" 2
66 1 7 DA N1 2 6 2L8 O2 3.670 3.370 3.970 3.680 3.538 3.715 . 0 0 "[ . 1 ]" 2
67 1 8 DA N1 2 6 2L8 N3 2.920 2.720 3.120 3.310 3.117 3.347 0.227 8 0 "[ . 1 ]" 2
68 1 8 DA N1 2 6 2L8 H3 1.810 . 2.010 3.228 2.977 3.270 1.260 8 11 [-******+***] 2
69 1 8 DA N6 2 6 2L8 O4 2.890 2.590 3.190 3.957 3.803 3.993 0.803 8 11 [-******+***] 2
70 1 8 DA H2 2 6 2L8 O2 2.940 2.640 3.240 3.199 2.976 3.241 0.001 3 0 "[ . 1 ]" 2
71 1 8 DA N1 2 6 2L8 O4 3.690 3.390 3.990 4.092 3.832 4.151 0.161 8 0 "[ . 1 ]" 2
72 1 8 DA N1 2 6 2L8 O2 3.670 3.370 3.970 3.896 3.849 3.942 . 0 0 "[ . 1 ]" 2
73 1 11 DT N3 2 3 DA N1 2.920 2.720 3.120 2.756 2.743 2.824 . 0 0 "[ . 1 ]" 2
74 1 11 DT H3 2 3 DA N1 1.810 . 2.010 1.766 1.752 1.830 . 0 0 "[ . 1 ]" 2
75 1 11 DT O4 2 3 DA N6 2.890 2.690 3.090 2.690 2.687 2.691 0.003 1 0 "[ . 1 ]" 2
76 1 11 DT O2 2 3 DA H2 2.940 2.740 3.140 2.834 2.802 2.976 . 0 0 "[ . 1 ]" 2
77 1 11 DT O4 2 3 DA N1 3.690 3.490 3.890 3.490 3.489 3.491 0.001 9 0 "[ . 1 ]" 2
78 1 11 DT O2 2 3 DA N1 3.670 3.470 3.870 3.573 3.554 3.669 . 0 0 "[ . 1 ]" 2
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