NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
563471 |
2m4p   |
19017 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m4p
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 304
_Distance_constraint_stats_list.Viol_count 397
_Distance_constraint_stats_list.Viol_total 400.214
_Distance_constraint_stats_list.Viol_max 0.891
_Distance_constraint_stats_list.Viol_rms 0.0727
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0132
_Distance_constraint_stats_list.Viol_average_violations_only 0.1008
_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 DT 1.922 0.326 3 0 "[ . 1]"
1 2 DT 5.353 0.620 9 2 "[ - . +1]"
1 3 DG 4.783 0.484 8 0 "[ . 1]"
1 4 DT 2.473 0.130 2 0 "[ . 1]"
1 5 DG 1.502 0.093 2 0 "[ . 1]"
1 6 DG 0.596 0.062 10 0 "[ . 1]"
1 7 DT 0.086 0.021 10 0 "[ . 1]"
1 8 DG 1.584 0.409 8 0 "[ . 1]"
1 9 DG 0.113 0.025 1 0 "[ . 1]"
1 10 DG 0.127 0.038 5 0 "[ . 1]"
1 11 DT 0.034 0.015 6 0 "[ . 1]"
1 12 DG 0.427 0.057 4 0 "[ . 1]"
1 13 DG 2.792 0.817 5 3 "[ *+ - 1]"
1 14 DG 0.136 0.034 6 0 "[ . 1]"
1 15 DT 1.127 0.101 9 0 "[ . 1]"
1 16 DG 0.420 0.063 9 0 "[ . 1]"
1 17 DG 1.094 0.891 6 1 "[ .+ 1]"
1 18 DG 18.808 0.816 7 10 [******+*-*]
1 19 DT 16.025 0.840 6 10 [*****+**-*]
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 3 DG H1' 1 3 DG H8 4.330 3.460 5.200 3.849 3.760 3.879 . 0 0 "[ . 1]" 1
2 1 2 DT H1' 1 3 DG H8 5.640 4.520 6.760 4.554 4.456 4.850 0.064 4 0 "[ . 1]" 1
3 1 17 DG H1' 1 17 DG H8 4.450 3.560 5.340 3.912 3.895 3.922 . 0 0 "[ . 1]" 1
4 1 16 DG H1' 1 17 DG H8 4.830 3.860 5.800 4.105 3.832 4.537 0.028 5 0 "[ . 1]" 1
5 1 8 DG H1' 1 8 DG H8 4.420 3.540 5.300 3.875 3.775 3.903 . 0 0 "[ . 1]" 1
6 1 8 DG H1' 1 9 DG H8 4.630 3.700 5.560 3.890 3.684 4.551 0.016 8 0 "[ . 1]" 1
7 1 12 DG H1' 1 12 DG H8 4.390 3.510 5.270 3.874 3.747 3.912 . 0 0 "[ . 1]" 1
8 1 9 DG H1' 1 9 DG H8 4.580 3.660 5.500 3.897 3.845 3.914 . 0 0 "[ . 1]" 1
9 1 16 DG H1' 1 16 DG H8 4.380 3.500 5.260 3.859 3.726 3.905 . 0 0 "[ . 1]" 1
10 1 12 DG H1' 1 13 DG H8 4.670 3.740 5.600 4.000 3.721 4.418 0.019 6 0 "[ . 1]" 1
11 1 13 DG H1' 1 13 DG H8 4.390 3.510 5.270 3.912 3.899 3.920 . 0 0 "[ . 1]" 1
12 1 9 DG H1' 1 10 DG H8 3.690 2.950 4.430 3.735 3.331 4.182 . 0 0 "[ . 1]" 1
13 1 13 DG H1' 1 14 DG H8 3.680 2.940 4.420 3.167 2.932 3.413 0.008 5 0 "[ . 1]" 1
14 1 5 DG H1' 1 6 DG H8 5.120 4.100 6.140 4.166 4.039 4.462 0.061 5 0 "[ . 1]" 1
15 1 6 DG H1' 1 6 DG H8 4.000 3.000 5.000 3.912 3.879 3.923 . 0 0 "[ . 1]" 1
16 1 10 DG H1' 1 10 DG H8 4.840 3.870 5.810 3.910 3.877 3.920 . 0 0 "[ . 1]" 1
17 1 14 DG H1' 1 14 DG H8 4.330 3.460 5.200 3.882 3.696 3.917 . 0 0 "[ . 1]" 1
18 1 18 DG H1' 1 18 DG H8 4.300 3.440 5.160 3.907 3.895 3.916 . 0 0 "[ . 1]" 1
19 1 17 DG H1' 1 18 DG H8 3.600 2.880 4.320 3.447 3.081 3.723 . 0 0 "[ . 1]" 1
20 1 5 DG H1' 1 5 DG H8 3.350 2.680 4.020 3.872 3.830 3.892 . 0 0 "[ . 1]" 1
21 1 19 DT H1' 1 19 DT H6 3.960 3.170 4.750 3.724 3.661 3.738 . 0 0 "[ . 1]" 1
22 1 2 DT H1' 1 2 DT H6 4.000 3.000 5.000 3.533 3.356 3.724 . 0 0 "[ . 1]" 1
23 1 1 DT H1' 1 1 DT H6 3.920 3.140 4.700 3.465 3.127 3.737 0.013 6 0 "[ . 1]" 1
24 1 18 DG H1' 1 19 DT H6 5.290 4.230 6.350 4.789 4.496 4.925 . 0 0 "[ . 1]" 1
25 1 3 DG H8 1 5 DG H8 . 4.200 5.500 4.777 4.181 5.276 0.019 5 0 "[ . 1]" 1
26 1 17 DG H8 1 18 DG H8 . 4.150 5.000 4.727 4.397 5.014 0.014 3 0 "[ . 1]" 1
27 1 5 DG H8 1 6 DG H8 6.000 4.470 7.530 5.637 5.258 5.950 . 0 0 "[ . 1]" 1
28 1 18 DG H8 1 19 DT H6 6.000 4.500 7.500 5.585 5.077 5.896 . 0 0 "[ . 1]" 1
29 1 4 DT H1' 1 4 DT H6 3.680 2.940 4.420 3.686 3.474 3.756 . 0 0 "[ . 1]" 1
30 1 19 DT C7 1 19 DT H6 3.030 2.420 4.140 2.659 2.656 2.663 . 0 0 "[ . 1]" 1
31 1 3 DG H2' 1 3 DG H8 2.590 2.070 3.110 2.404 2.176 2.529 . 0 0 "[ . 1]" 1
32 1 3 DG H2'' 1 3 DG H8 3.300 2.640 3.960 3.921 3.777 3.990 0.030 8 0 "[ . 1]" 1
33 1 16 DG H2' 1 17 DG H8 3.220 2.580 3.860 3.167 2.571 3.732 0.009 1 0 "[ . 1]" 1
34 1 17 DG H2' 1 17 DG H8 2.800 . 3.800 2.395 2.174 2.607 . 0 0 "[ . 1]" 1
35 1 16 DG H2'' 1 17 DG H8 2.860 2.290 3.430 2.288 2.227 2.365 0.063 9 0 "[ . 1]" 1
36 1 8 DG H2' 1 8 DG H8 3.190 2.550 3.830 2.941 2.770 3.439 . 0 0 "[ . 1]" 1
37 1 8 DG H2'' 1 8 DG H8 4.090 3.270 4.910 4.319 4.160 4.721 . 0 0 "[ . 1]" 1
38 1 12 DG H2' 1 12 DG H8 3.150 2.520 3.780 2.955 2.667 3.516 . 0 0 "[ . 1]" 1
39 1 12 DG H2'' 1 12 DG H8 3.930 3.140 4.720 4.280 4.089 4.645 . 0 0 "[ . 1]" 1
40 1 8 DG H2' 1 9 DG H8 3.190 2.550 3.830 3.214 2.626 3.496 . 0 0 "[ . 1]" 1
41 1 9 DG H2' 1 9 DG H8 2.810 2.250 3.370 2.777 2.519 3.154 . 0 0 "[ . 1]" 1
42 1 9 DG H2'' 1 9 DG H8 4.000 3.000 5.000 4.243 3.983 4.573 . 0 0 "[ . 1]" 1
43 1 13 DG H2'' 1 13 DG H8 3.560 2.850 4.270 3.998 3.809 4.154 . 0 0 "[ . 1]" 1
44 1 12 DG H2'' 1 13 DG H8 2.890 2.310 3.470 2.348 2.266 2.469 0.044 10 0 "[ . 1]" 1
45 1 13 DG H2' 1 13 DG H8 2.790 2.230 3.350 2.466 2.218 2.695 0.012 5 0 "[ . 1]" 1
46 1 12 DG H2' 1 13 DG H8 3.130 2.500 3.760 3.418 2.574 3.817 0.057 4 0 "[ . 1]" 1
47 1 16 DG H2' 1 16 DG H8 3.280 2.620 3.940 2.991 2.675 3.606 . 0 0 "[ . 1]" 1
48 1 16 DG H2'' 1 16 DG H8 4.090 3.270 4.910 4.332 4.013 4.752 . 0 0 "[ . 1]" 1
49 1 5 DG H2' 1 6 DG H8 3.040 2.430 3.650 3.437 3.059 3.673 0.023 8 0 "[ . 1]" 1
50 1 5 DG H2'' 1 6 DG H8 3.050 2.440 3.660 2.418 2.380 2.449 0.060 8 0 "[ . 1]" 1
51 1 6 DG H2'' 1 6 DG H8 3.370 2.700 4.040 3.955 3.767 4.091 0.051 7 0 "[ . 1]" 1
52 1 6 DG H2' 1 6 DG H8 2.850 2.280 3.420 2.532 2.344 2.935 . 0 0 "[ . 1]" 1
53 1 10 DG H2'' 1 10 DG H8 3.390 2.710 4.070 4.019 3.883 4.108 0.038 5 0 "[ . 1]" 1
54 1 10 DG H2' 1 10 DG H8 2.800 . 3.800 2.611 2.424 2.944 . 0 0 "[ . 1]" 1
55 1 9 DG H2'' 1 10 DG H8 2.870 2.300 3.440 2.337 2.275 2.656 0.025 1 0 "[ . 1]" 1
56 1 14 DG H2'' 1 14 DG H8 4.000 3.000 5.000 4.237 4.023 4.791 . 0 0 "[ . 1]" 1
57 1 14 DG H2' 1 14 DG H8 2.800 . 3.800 2.830 2.555 3.659 . 0 0 "[ . 1]" 1
58 1 13 DG H2'' 1 14 DG H8 2.830 2.260 3.400 2.281 2.226 2.409 0.034 6 0 "[ . 1]" 1
59 1 4 DT H2' 1 4 DT H6 2.930 2.340 3.520 2.563 2.249 3.528 0.091 7 0 "[ . 1]" 1
60 1 4 DT H2'' 1 4 DT H6 3.560 2.850 4.270 3.897 3.719 4.340 0.070 1 0 "[ . 1]" 1
61 1 18 DG Q2' 1 18 DG H8 . 3.000 3.240 2.489 2.184 2.714 0.816 7 3 "[ - . +* 1]" 1
62 1 5 DG H2' 1 5 DG H8 3.460 2.770 4.150 2.938 2.767 3.135 0.003 5 0 "[ . 1]" 1
63 1 5 DG H2'' 1 5 DG H8 3.470 2.780 4.160 4.176 4.135 4.253 0.093 2 0 "[ . 1]" 1
64 1 19 DT H2' 1 19 DT H6 3.010 2.410 3.610 2.443 2.357 2.867 0.053 3 0 "[ . 1]" 1
65 1 19 DT H2'' 1 19 DT H6 3.650 2.920 4.380 3.854 3.785 4.182 . 0 0 "[ . 1]" 1
66 1 2 DT H2' 1 2 DT H6 3.140 2.510 3.770 3.362 2.510 3.800 0.030 5 0 "[ . 1]" 1
67 1 2 DT H2'' 1 2 DT H6 3.880 3.100 4.660 4.505 4.003 4.665 0.005 5 0 "[ . 1]" 1
68 1 1 DT H2' 1 1 DT H6 2.920 2.340 3.500 2.382 2.252 2.670 0.088 4 0 "[ . 1]" 1
69 1 1 DT H2'' 1 1 DT H6 3.940 3.150 4.730 3.444 2.971 4.063 0.179 7 0 "[ . 1]" 1
70 1 3 DG H2' 1 5 DG H8 4.000 3.000 5.000 3.453 2.988 4.014 0.012 4 0 "[ . 1]" 1
71 1 18 DG Q2' 1 19 DT H6 3.790 3.030 4.210 2.701 2.632 2.742 0.398 3 0 "[ . 1]" 1
72 1 2 DT H2'' 1 3 DG H8 6.000 4.500 7.500 6.033 5.584 6.434 . 0 0 "[ . 1]" 1
73 1 1 DT C7 1 12 DG H8 5.620 4.500 6.740 6.534 6.249 6.762 0.022 5 0 "[ . 1]" 1
74 1 2 DT C7 1 16 DG H8 5.800 4.060 8.040 6.937 6.433 7.892 . 0 0 "[ . 1]" 1
75 1 3 DG H3' 1 3 DG H8 3.080 2.460 3.700 2.380 2.356 2.412 0.104 4 0 "[ . 1]" 1
76 1 17 DG H3' 1 17 DG H8 4.550 3.640 5.460 4.326 4.094 4.439 . 0 0 "[ . 1]" 1
77 1 16 DG H3' 1 17 DG H8 4.360 3.490 5.230 4.428 3.851 5.058 . 0 0 "[ . 1]" 1
78 1 8 DG H3' 1 8 DG H8 4.460 3.570 5.350 4.510 4.391 4.883 . 0 0 "[ . 1]" 1
79 1 12 DG H3' 1 12 DG H8 4.030 3.220 4.840 4.562 4.378 4.857 0.017 3 0 "[ . 1]" 1
80 1 9 DG H3' 1 9 DG H8 4.580 3.660 5.500 4.403 4.217 4.667 . 0 0 "[ . 1]" 1
81 1 8 DG H3' 1 9 DG H8 4.260 3.410 5.110 4.853 4.319 5.116 0.006 7 0 "[ . 1]" 1
82 1 13 DG H3' 1 13 DG H8 4.470 3.580 5.360 4.270 4.053 4.461 . 0 0 "[ . 1]" 1
83 1 12 DG H3' 1 13 DG H8 4.430 3.540 5.320 4.794 3.999 5.221 . 0 0 "[ . 1]" 1
84 1 16 DG H3' 1 16 DG H8 4.190 3.350 5.030 4.475 4.225 4.735 . 0 0 "[ . 1]" 1
85 1 6 DG H3' 1 6 DG H8 4.520 3.620 5.420 4.350 4.162 4.691 . 0 0 "[ . 1]" 1
86 1 10 DG H3' 1 10 DG H8 4.480 3.580 5.380 4.366 4.119 4.653 . 0 0 "[ . 1]" 1
87 1 9 DG H3' 1 10 DG H8 4.770 3.820 5.720 4.848 4.430 5.089 . 0 0 "[ . 1]" 1
88 1 13 DG H3' 1 14 DG H8 4.210 3.370 5.050 4.915 4.623 5.082 0.032 4 0 "[ . 1]" 1
89 1 14 DG H3' 1 14 DG H8 4.490 3.590 5.390 4.483 4.220 5.119 . 0 0 "[ . 1]" 1
90 1 5 DG H3' 1 6 DG H8 4.000 3.000 5.000 4.915 4.310 5.062 0.062 10 0 "[ . 1]" 1
91 1 5 DG H3' 1 5 DG H8 4.320 3.460 5.180 4.486 4.222 4.698 . 0 0 "[ . 1]" 1
92 1 4 DT H3' 1 4 DT H6 4.000 3.200 4.800 4.154 3.608 4.817 0.017 1 0 "[ . 1]" 1
93 1 18 DG H3' 1 18 DG H8 3.960 3.170 4.750 4.228 4.035 4.370 . 0 0 "[ . 1]" 1
94 1 17 DG H3' 1 18 DG H8 4.770 3.820 5.720 5.202 4.841 5.496 . 0 0 "[ . 1]" 1
95 1 4 DT H3' 1 5 DG H8 6.000 4.800 7.200 6.383 5.381 7.254 0.054 7 0 "[ . 1]" 1
96 1 18 DG H3' 1 19 DT H6 4.440 3.550 5.330 4.798 4.455 5.125 . 0 0 "[ . 1]" 1
97 1 1 DT H3' 1 1 DT H6 3.770 3.020 4.520 4.252 3.164 4.562 0.042 6 0 "[ . 1]" 1
98 1 1 DT H4' 1 1 DT H6 5.300 4.240 6.360 5.045 4.419 5.583 . 0 0 "[ . 1]" 1
99 1 2 DT H3' 1 2 DT H6 4.830 3.860 5.800 4.671 4.199 5.049 . 0 0 "[ . 1]" 1
100 1 1 DT H3' 1 2 DT H6 4.750 3.800 5.700 5.095 4.166 5.721 0.021 9 0 "[ . 1]" 1
101 1 2 DT H4' 1 2 DT H6 4.490 3.140 5.840 4.059 3.839 4.289 . 0 0 "[ . 1]" 1
102 1 2 DT Q5' 1 2 DT H6 3.670 3.040 4.300 2.975 2.420 3.609 0.620 9 2 "[ - . +1]" 1
103 1 1 DT H4' 1 2 DT H6 5.170 4.140 6.200 5.419 4.842 6.218 0.018 9 0 "[ . 1]" 1
104 1 19 DT H3' 1 19 DT H6 3.670 2.940 4.400 4.248 4.143 4.452 0.052 9 0 "[ . 1]" 1
105 1 5 DG H4' 1 5 DG H8 5.010 4.010 6.010 4.655 4.457 4.747 . 0 0 "[ . 1]" 1
106 1 5 DG H5' 1 5 DG H8 3.630 2.900 4.360 3.296 2.889 4.399 0.039 2 0 "[ . 1]" 1
107 1 5 DG H5'' 1 5 DG H8 3.410 2.730 4.090 3.865 2.714 4.145 0.055 5 0 "[ . 1]" 1
108 1 17 DG H4' 1 18 DG H8 6.000 4.200 7.800 6.127 5.847 6.415 . 0 0 "[ . 1]" 1
109 1 18 DG H4' 1 18 DG H8 5.270 3.690 6.850 4.804 4.661 4.897 . 0 0 "[ . 1]" 1
110 1 4 DT H4' 1 4 DT H6 5.690 3.980 7.400 4.532 4.211 4.746 . 0 0 "[ . 1]" 1
111 1 4 DT H5' 1 4 DT H6 4.420 3.540 5.300 3.821 3.440 4.309 0.100 7 0 "[ . 1]" 1
112 1 4 DT H5'' 1 4 DT H6 4.500 3.600 5.400 4.558 3.753 4.959 . 0 0 "[ . 1]" 1
113 1 14 DG H4' 1 14 DG H8 5.290 3.700 6.880 4.756 4.343 4.866 . 0 0 "[ . 1]" 1
114 1 13 DG H4' 1 14 DG H8 5.840 4.090 7.590 5.796 5.517 6.056 . 0 0 "[ . 1]" 1
115 1 14 DG H5'' 1 14 DG H8 4.560 3.190 5.930 4.635 3.174 5.105 0.016 4 0 "[ . 1]" 1
116 1 14 DG H5' 1 14 DG H8 4.240 2.970 5.510 4.420 4.219 4.736 . 0 0 "[ . 1]" 1
117 1 10 DG H4' 1 10 DG H8 5.220 3.650 6.790 4.851 4.673 4.909 . 0 0 "[ . 1]" 1
118 1 9 DG H4' 1 10 DG H8 6.000 4.200 7.800 5.959 5.746 6.236 . 0 0 "[ . 1]" 1
119 1 6 DG H4' 1 6 DG H8 5.820 4.070 7.570 4.824 4.531 5.029 . 0 0 "[ . 1]" 1
120 1 5 DG H4' 1 6 DG H8 6.000 4.200 7.800 6.326 6.222 6.506 . 0 0 "[ . 1]" 1
121 1 16 DG H4' 1 16 DG H8 4.970 3.980 5.960 4.680 4.566 4.802 . 0 0 "[ . 1]" 1
122 1 16 DG H5'' 1 16 DG H8 3.850 3.080 4.620 4.250 3.629 4.671 0.051 5 0 "[ . 1]" 1
123 1 13 DG H4' 1 13 DG H8 5.920 4.140 7.700 4.823 4.661 5.000 . 0 0 "[ . 1]" 1
124 1 12 DG H4' 1 13 DG H8 6.000 4.200 7.800 6.059 5.790 6.271 . 0 0 "[ . 1]" 1
125 1 13 DG Q5' 1 13 DG H8 4.290 3.000 5.580 3.560 2.183 4.529 0.817 5 3 "[ *+ - 1]" 1
126 1 9 DG H4' 1 9 DG H8 5.720 4.010 7.430 4.797 4.618 4.861 . 0 0 "[ . 1]" 1
127 1 8 DG H4' 1 9 DG H8 6.000 4.200 7.800 6.113 5.792 6.349 . 0 0 "[ . 1]" 1
128 1 12 DG H4' 1 12 DG H8 4.790 3.830 5.750 4.748 4.480 4.846 . 0 0 "[ . 1]" 1
129 1 8 DG H4' 1 8 DG H8 5.360 3.750 6.970 4.704 4.471 4.823 . 0 0 "[ . 1]" 1
130 1 12 DG H5' 1 12 DG H8 3.950 3.160 4.740 3.619 3.151 4.759 0.019 3 0 "[ . 1]" 1
131 1 12 DG H5'' 1 12 DG H8 3.610 2.890 4.330 4.112 3.151 4.352 0.022 10 0 "[ . 1]" 1
132 1 8 DG Q5' 1 8 DG H8 3.830 3.060 4.600 3.388 2.651 4.119 0.409 8 0 "[ . 1]" 1
133 1 17 DG H4' 1 17 DG H8 6.000 4.200 7.800 4.910 4.786 5.039 . 0 0 "[ . 1]" 1
134 1 16 DG H4' 1 17 DG H8 6.000 4.200 7.800 5.944 5.674 6.233 . 0 0 "[ . 1]" 1
135 1 17 DG Q5' 1 17 DG H8 4.630 3.240 6.020 3.916 2.349 4.491 0.891 6 1 "[ .+ 1]" 1
136 1 2 DT H3' 1 3 DG H8 6.000 4.200 7.800 6.032 5.694 6.618 . 0 0 "[ . 1]" 1
137 1 3 DG H8 1 4 DT H4' 5.930 4.740 7.120 7.135 7.036 7.191 0.071 8 0 "[ . 1]" 1
138 1 3 DG H4' 1 3 DG H8 5.280 3.690 6.870 4.494 4.384 4.653 . 0 0 "[ . 1]" 1
139 1 3 DG Q5' 1 3 DG H8 3.860 3.090 4.630 3.573 3.388 3.946 . 0 0 "[ . 1]" 1
140 1 2 DT H4' 1 3 DG H8 4.250 3.400 5.100 3.909 3.355 5.042 0.045 10 0 "[ . 1]" 1
141 1 1 DT Q5' 1 8 DG H8 6.500 5.000 8.000 6.164 4.674 7.119 0.326 3 0 "[ . 1]" 1
142 1 10 DG Q5' 1 10 DG H8 4.450 3.110 5.790 4.033 3.173 4.296 . 0 0 "[ . 1]" 1
143 1 10 DG H1' 1 10 DG H3' 4.000 3.000 5.000 3.834 3.800 3.880 . 0 0 "[ . 1]" 1
144 1 14 DG H1' 1 14 DG H3' 4.000 3.000 5.000 3.837 3.791 3.869 . 0 0 "[ . 1]" 1
145 1 6 DG H1' 1 6 DG H3' 4.000 3.000 5.000 3.843 3.790 3.920 . 0 0 "[ . 1]" 1
146 1 4 DT H1' 1 4 DT H3' 4.000 3.000 5.000 3.832 3.805 3.907 . 0 0 "[ . 1]" 1
147 1 18 DG H1' 1 18 DG H3' 4.840 3.870 5.810 3.879 3.840 3.954 0.030 4 0 "[ . 1]" 1
148 1 5 DG H1' 1 5 DG H3' 4.840 3.870 5.810 3.865 3.831 3.892 0.039 9 0 "[ . 1]" 1
149 1 3 DG H1' 1 3 DG H3' 4.000 3.000 5.000 3.997 3.954 4.013 . 0 0 "[ . 1]" 1
150 1 13 DG H1' 1 13 DG H3' 4.000 3.000 5.000 3.864 3.796 3.950 . 0 0 "[ . 1]" 1
151 1 9 DG H1' 1 9 DG H3' 4.000 3.000 5.000 3.844 3.819 3.878 . 0 0 "[ . 1]" 1
152 1 12 DG H1' 1 12 DG H3' 4.000 3.000 5.000 3.827 3.779 3.877 . 0 0 "[ . 1]" 1
153 1 8 DG H1' 1 8 DG H3' 4.000 3.000 5.000 3.847 3.833 3.866 . 0 0 "[ . 1]" 1
154 1 16 DG H1' 1 16 DG H3' 4.000 3.000 5.000 3.861 3.797 3.899 . 0 0 "[ . 1]" 1
155 1 17 DG H1' 1 17 DG H3' 4.430 3.540 5.320 3.837 3.792 3.937 . 0 0 "[ . 1]" 1
156 1 19 DT H1' 1 19 DT H2' 3.180 2.540 3.820 3.031 3.030 3.032 . 0 0 "[ . 1]" 1
157 1 19 DT H1' 1 19 DT H2'' 2.810 2.250 3.370 2.405 2.393 2.420 . 0 0 "[ . 1]" 1
158 1 8 DG H1' 1 8 DG H2' 3.540 2.830 4.250 3.021 3.013 3.024 . 0 0 "[ . 1]" 1
159 1 17 DG H1' 1 17 DG H2' 2.740 2.190 3.290 3.021 2.994 3.027 . 0 0 "[ . 1]" 1
160 1 16 DG H1' 1 16 DG H2' 3.350 2.680 4.020 3.017 3.006 3.028 . 0 0 "[ . 1]" 1
161 1 16 DG H1' 1 16 DG H2'' 2.790 2.230 3.350 2.379 2.196 2.582 0.034 9 0 "[ . 1]" 1
162 1 8 DG H1' 1 8 DG H2'' 2.760 2.210 3.310 2.393 2.342 2.493 . 0 0 "[ . 1]" 1
163 1 12 DG H1' 1 12 DG H2' 3.310 2.650 3.970 3.024 3.014 3.032 . 0 0 "[ . 1]" 1
164 1 12 DG H1' 1 12 DG H2'' 2.880 2.300 3.460 2.376 2.246 2.560 0.054 4 0 "[ . 1]" 1
165 1 13 DG H1' 1 13 DG H2'' 2.900 2.320 3.480 2.444 2.279 2.600 0.041 4 0 "[ . 1]" 1
166 1 13 DG H1' 1 13 DG H2' 3.160 2.530 3.790 3.015 2.992 3.030 . 0 0 "[ . 1]" 1
167 1 3 DG H1' 1 3 DG H2'' 2.800 . 3.800 2.174 2.156 2.199 . 0 0 "[ . 1]" 1
168 1 3 DG H1' 1 3 DG H2' 3.150 2.520 3.780 2.743 2.709 2.757 . 0 0 "[ . 1]" 1
169 1 5 DG H1' 1 5 DG H2' 3.190 2.550 3.830 3.020 3.014 3.031 . 0 0 "[ . 1]" 1
170 1 4 DT H1' 1 4 DT H2' 2.800 . 3.800 3.022 2.997 3.030 . 0 0 "[ . 1]" 1
171 1 4 DT H1' 1 4 DT H2'' 2.800 . 3.800 2.323 2.169 2.406 . 0 0 "[ . 1]" 1
172 1 14 DG H1' 1 14 DG H2'' 2.800 . 3.800 2.417 2.381 2.446 . 0 0 "[ . 1]" 1
173 1 10 DG H1' 1 10 DG H2'' 2.800 . 3.800 2.355 2.191 2.451 . 0 0 "[ . 1]" 1
174 1 5 DG H1' 1 5 DG H2'' 2.620 2.100 3.140 2.204 2.153 2.288 . 0 0 "[ . 1]" 1
175 1 10 DG H1' 1 10 DG H2' 2.800 . 3.800 3.022 3.007 3.029 . 0 0 "[ . 1]" 1
176 1 14 DG H1' 1 14 DG H2' 2.800 . 3.800 3.021 3.014 3.030 . 0 0 "[ . 1]" 1
177 1 1 DT H1' 1 2 DT C7 3.650 2.920 4.880 3.836 2.910 4.898 0.018 4 0 "[ . 1]" 1
178 1 6 DG H1' 1 6 DG H2'' 2.800 . 3.800 2.358 2.183 2.433 . 0 0 "[ . 1]" 1
179 1 6 DG H1' 1 6 DG H2' 2.800 . 3.800 3.020 3.003 3.030 . 0 0 "[ . 1]" 1
180 1 1 DT H6 1 2 DT C7 4.630 3.700 6.060 4.979 3.895 6.090 0.030 10 0 "[ . 1]" 1
181 1 2 DT H1' 1 2 DT H4' 2.800 . 3.800 3.331 2.962 3.604 . 0 0 "[ . 1]" 1
182 1 19 DT H1' 1 19 DT H3' 4.000 3.000 5.000 3.774 3.768 3.782 . 0 0 "[ . 1]" 1
183 1 10 DG H1' 1 10 DG H4' 2.800 . 3.800 3.021 2.837 3.186 . 0 0 "[ . 1]" 1
184 1 6 DG H1' 1 6 DG H4' 2.800 . 3.800 3.139 2.812 3.609 . 0 0 "[ . 1]" 1
185 1 4 DT H1' 1 4 DT H4' 4.000 3.000 5.000 2.946 2.870 3.133 0.130 2 0 "[ . 1]" 1
186 1 5 DG H1' 1 5 DG H4' 2.800 . 3.800 3.100 2.967 3.342 . 0 0 "[ . 1]" 1
187 1 9 DG H1' 1 9 DG H4' 2.800 . 3.800 2.965 2.799 3.188 . 0 0 "[ . 1]" 1
188 1 13 DG H1' 1 13 DG H4' 2.800 . 3.800 3.169 2.664 3.614 . 0 0 "[ . 1]" 1
189 1 12 DG H1' 1 12 DG H4' 2.800 . 3.800 2.955 2.810 3.176 . 0 0 "[ . 1]" 1
190 1 16 DG H1' 1 16 DG H4' 2.800 . 3.800 3.030 2.779 3.376 . 0 0 "[ . 1]" 1
191 1 17 DG H1' 1 17 DG H4' 2.800 . 3.800 3.150 2.703 3.590 . 0 0 "[ . 1]" 1
192 1 8 DG H1' 1 8 DG H4' 2.800 . 3.800 3.029 2.764 3.306 . 0 0 "[ . 1]" 1
193 1 14 DG H1' 1 14 DG H4' 2.800 . 3.800 3.051 2.874 3.404 . 0 0 "[ . 1]" 1
194 1 3 DG H1' 1 3 DG H4' 2.800 . 3.800 3.744 3.567 3.834 0.034 5 0 "[ . 1]" 1
195 1 5 DG H2' 1 5 DG H3' 2.950 2.360 3.540 2.329 2.307 2.354 0.053 5 0 "[ . 1]" 1
196 1 5 DG H2'' 1 5 DG H3' 3.480 2.780 4.180 2.955 2.903 2.999 . 0 0 "[ . 1]" 1
197 1 4 DT H2' 1 4 DT H3' 2.790 2.230 3.350 2.322 2.280 2.345 . 0 0 "[ . 1]" 1
198 1 4 DT H2'' 1 4 DT H3' 3.020 2.420 3.620 2.860 2.732 3.017 . 0 0 "[ . 1]" 1
199 1 3 DG H2' 1 3 DG H3' 2.800 . 3.800 2.299 2.288 2.313 . 0 0 "[ . 1]" 1
200 1 3 DG H2'' 1 3 DG H3' 2.800 . 3.800 3.082 3.069 3.116 . 0 0 "[ . 1]" 1
201 1 16 DG H2'' 1 16 DG H3' 2.800 . 3.800 2.763 2.416 2.994 . 0 0 "[ . 1]" 1
202 1 8 DG H2'' 1 8 DG H3' 2.800 . 3.800 2.768 2.606 2.861 . 0 0 "[ . 1]" 1
203 1 12 DG H2' 1 12 DG H3' 2.800 . 3.800 2.325 2.297 2.361 . 0 0 "[ . 1]" 1
204 1 8 DG H2' 1 8 DG H3' 2.800 . 3.800 2.325 2.293 2.347 . 0 0 "[ . 1]" 1
205 1 16 DG H2' 1 16 DG H3' 2.800 . 3.800 2.319 2.287 2.355 . 0 0 "[ . 1]" 1
206 1 10 DG H2'' 1 10 DG H3' 2.800 . 3.800 2.811 2.668 2.969 . 0 0 "[ . 1]" 1
207 1 14 DG H2'' 1 14 DG H3' 2.800 . 3.800 2.737 2.657 2.817 . 0 0 "[ . 1]" 1
208 1 13 DG H2' 1 13 DG H3' 2.800 . 3.800 2.334 2.295 2.357 . 0 0 "[ . 1]" 1
209 1 12 DG H2'' 1 12 DG H3' 2.800 . 3.800 2.793 2.523 2.976 . 0 0 "[ . 1]" 1
210 1 13 DG H2'' 1 13 DG H3' 2.800 . 3.800 2.669 2.406 2.811 . 0 0 "[ . 1]" 1
211 1 6 DG H2'' 1 6 DG H3' 2.800 . 3.800 2.785 2.622 2.980 . 0 0 "[ . 1]" 1
212 1 6 DG H2' 1 6 DG H3' 2.800 . 3.800 2.341 2.290 2.370 . 0 0 "[ . 1]" 1
213 1 9 DG H2' 1 9 DG H3' 2.800 . 3.800 2.319 2.293 2.349 . 0 0 "[ . 1]" 1
214 1 17 DG H2' 1 17 DG H3' 2.800 . 3.800 2.343 2.312 2.371 . 0 0 "[ . 1]" 1
215 1 10 DG H2' 1 10 DG H3' 2.800 . 3.800 2.329 2.289 2.362 . 0 0 "[ . 1]" 1
216 1 9 DG H2'' 1 9 DG H3' 2.800 . 3.800 2.683 2.406 2.868 . 0 0 "[ . 1]" 1
217 1 14 DG H2' 1 14 DG H3' 2.800 . 3.800 2.330 2.295 2.377 . 0 0 "[ . 1]" 1
218 1 3 DG H2'' 1 4 DT H3' 4.110 3.290 4.930 3.745 3.254 4.522 0.036 9 0 "[ . 1]" 1
219 1 5 DG H3' 1 5 DG H4' 2.800 . 3.800 2.844 2.767 2.898 . 0 0 "[ . 1]" 1
220 1 4 DT H3' 1 4 DT H4' 2.800 . 3.800 2.878 2.815 2.947 . 0 0 "[ . 1]" 1
221 1 13 DG H3' 1 13 DG H4' 2.800 . 3.800 2.819 2.712 2.958 . 0 0 "[ . 1]" 1
222 1 6 DG H3' 1 6 DG H4' 2.800 . 3.800 2.820 2.695 2.935 . 0 0 "[ . 1]" 1
223 1 3 DG H3' 1 3 DG H4' 2.800 . 3.800 2.918 2.904 2.972 . 0 0 "[ . 1]" 1
224 1 17 DG H3' 1 17 DG H4' 3.170 2.540 3.800 2.815 2.716 2.932 . 0 0 "[ . 1]" 1
225 1 9 DG H3' 1 9 DG H4' 2.800 . 3.800 2.876 2.802 2.944 . 0 0 "[ . 1]" 1
226 1 8 DG H3' 1 8 DG H4' 2.800 . 3.800 2.858 2.779 2.946 . 0 0 "[ . 1]" 1
227 1 12 DG H3' 1 12 DG H4' 2.800 . 3.800 2.871 2.806 2.925 . 0 0 "[ . 1]" 1
228 1 16 DG H3' 1 16 DG H4' 2.800 . 3.800 2.865 2.771 2.958 . 0 0 "[ . 1]" 1
229 1 14 DG H3' 1 14 DG H4' 2.800 . 3.800 2.848 2.735 2.917 . 0 0 "[ . 1]" 1
230 1 10 DG H3' 1 10 DG H4' 2.800 . 3.800 2.857 2.793 2.934 . 0 0 "[ . 1]" 1
231 1 10 DG H2'' 1 10 DG H4' 4.000 3.000 5.000 3.911 3.716 4.039 . 0 0 "[ . 1]" 1
232 1 10 DG H2' 1 10 DG H4' 4.000 3.000 5.000 3.866 3.823 3.908 . 0 0 "[ . 1]" 1
233 1 9 DG H2'' 1 9 DG H4' 4.000 3.000 5.000 3.818 3.667 4.006 . 0 0 "[ . 1]" 1
234 1 8 DG H2'' 1 8 DG H4' 4.000 3.000 5.000 3.889 3.667 4.036 . 0 0 "[ . 1]" 1
235 1 8 DG H2' 1 8 DG H4' 4.620 3.700 5.540 3.873 3.854 3.889 . 0 0 "[ . 1]" 1
236 1 16 DG H2' 1 16 DG H4' 5.220 3.650 6.790 3.876 3.831 3.907 . 0 0 "[ . 1]" 1
237 1 13 DG H2'' 1 13 DG H4' 4.000 3.000 5.000 3.912 3.616 4.122 . 0 0 "[ . 1]" 1
238 1 16 DG H2'' 1 16 DG H4' 4.600 3.680 5.520 3.829 3.641 4.075 0.039 8 0 "[ . 1]" 1
239 1 13 DG H2' 1 13 DG H4' 4.000 3.000 5.000 3.860 3.828 3.880 . 0 0 "[ . 1]" 1
240 1 9 DG H2' 1 9 DG H4' 4.000 3.000 5.000 3.877 3.846 3.898 . 0 0 "[ . 1]" 1
241 1 17 DG H2' 1 17 DG H4' 4.240 3.390 5.090 3.848 3.811 3.885 . 0 0 "[ . 1]" 1
242 1 14 DG H2' 1 14 DG H4' 4.000 3.000 5.000 3.864 3.802 3.901 . 0 0 "[ . 1]" 1
243 1 12 DG H2' 1 12 DG H4' 4.000 3.000 5.000 3.868 3.828 3.896 . 0 0 "[ . 1]" 1
244 1 14 DG H2'' 1 14 DG H4' 4.000 3.000 5.000 3.903 3.750 4.080 . 0 0 "[ . 1]" 1
245 1 12 DG H2'' 1 12 DG H4' 4.000 3.000 5.000 3.875 3.684 4.038 . 0 0 "[ . 1]" 1
246 1 3 DG H2' 1 3 DG H4' 5.450 3.810 7.090 4.050 3.978 4.069 . 0 0 "[ . 1]" 1
247 1 3 DG H2'' 1 3 DG H4' 3.130 2.500 3.760 3.460 3.247 3.505 . 0 0 "[ . 1]" 1
248 1 6 DG H2'' 1 6 DG H4' 4.000 3.000 5.000 3.956 3.722 4.100 . 0 0 "[ . 1]" 1
249 1 6 DG H2' 1 6 DG H4' 4.000 3.000 5.000 3.850 3.810 3.896 . 0 0 "[ . 1]" 1
250 1 4 DT H2' 1 4 DT H4' 4.000 3.000 5.000 3.876 3.849 3.920 . 0 0 "[ . 1]" 1
251 1 4 DT H2'' 1 4 DT H4' 3.950 3.160 4.740 3.873 3.647 3.993 . 0 0 "[ . 1]" 1
252 1 5 DG H2'' 1 5 DG H4' 4.000 3.000 5.000 3.952 3.813 4.096 . 0 0 "[ . 1]" 1
253 1 5 DG H2' 1 5 DG H4' 4.250 3.400 5.100 3.877 3.830 3.909 . 0 0 "[ . 1]" 1
254 1 19 DT H2'' 1 19 DT H3' 3.280 2.620 3.940 2.752 2.725 2.794 . 0 0 "[ . 1]" 1
255 1 19 DT H2' 1 19 DT H3' 2.940 2.350 3.530 2.338 2.318 2.347 0.032 3 0 "[ . 1]" 1
256 1 3 DG H8 1 4 DT H3' 6.500 4.700 8.300 7.485 6.781 8.351 0.051 2 0 "[ . 1]" 1
257 1 3 DG H1' 1 4 DT H3' 5.480 4.380 6.580 5.300 4.684 5.881 . 0 0 "[ . 1]" 1
258 1 3 DG H8 1 4 DT Q5' 5.800 4.640 6.960 5.137 4.595 5.992 0.045 4 0 "[ . 1]" 1
259 1 3 DG H2' 1 4 DT H3' 5.070 4.060 6.080 5.299 4.650 6.170 0.090 2 0 "[ . 1]" 1
260 1 3 DG H2' 1 4 DT H4' 5.940 4.760 7.120 4.778 4.677 5.011 0.083 2 0 "[ . 1]" 1
261 1 3 DG H2'' 1 4 DT H4' 3.690 2.950 4.430 3.844 3.399 4.398 . 0 0 "[ . 1]" 1
262 1 18 DG H8 1 19 DT C7 3.940 3.150 5.230 5.052 4.553 5.257 0.027 5 0 "[ . 1]" 1
263 1 18 DG H1' 1 19 DT C7 4.750 3.800 6.200 6.134 5.846 6.230 0.030 9 0 "[ . 1]" 1
264 1 1 DT Q5' 1 2 DT C7 6.500 5.000 8.500 6.736 6.224 7.431 . 0 0 "[ . 1]" 1
265 1 1 DT H4' 1 2 DT Q5' 4.720 3.300 6.140 4.315 3.356 5.533 . 0 0 "[ . 1]" 1
266 1 2 DT H4' 1 3 DG Q5' 4.110 2.880 5.340 2.726 2.396 3.551 0.484 8 0 "[ . 1]" 1
267 1 18 DG Q2' 1 19 DT C7 4.630 3.790 6.060 3.613 3.524 3.742 0.266 9 0 "[ . 1]" 1
268 1 16 DG H2' 1 16 DG H2'' 2.190 . 2.630 1.791 1.790 1.792 . 0 0 "[ . 1]" 1
269 1 8 DG H2' 1 8 DG H2'' 2.280 . 2.740 1.794 1.792 1.794 0.028 1 0 "[ . 1]" 1
270 1 12 DG H2' 1 12 DG H2'' 2.240 . 2.690 1.791 1.789 1.792 0.001 4 0 "[ . 1]" 1
271 1 3 DG H2' 1 3 DG H2'' 2.240 . 2.690 1.787 1.785 1.789 0.005 2 0 "[ . 1]" 1
272 1 9 DG H2' 1 9 DG H2'' 2.080 . 2.500 1.792 1.790 1.792 . 0 0 "[ . 1]" 1
273 1 11 DT H1' 1 11 DT H6 4.000 3.000 5.000 3.573 3.445 3.652 . 0 0 "[ . 1]" 1
274 1 7 DT H1' 1 7 DT H6 4.000 3.000 5.000 3.591 3.419 3.652 . 0 0 "[ . 1]" 1
275 1 15 DT H1' 1 15 DT H6 4.000 3.000 5.000 3.129 2.899 3.589 0.101 9 0 "[ . 1]" 1
276 1 7 DT H3' 1 7 DT H6 4.000 3.000 5.000 4.561 4.317 5.000 0.000 1 0 "[ . 1]" 1
277 1 15 DT H3' 1 15 DT H6 4.000 3.000 5.000 4.878 4.671 5.017 0.017 6 0 "[ . 1]" 1
278 1 11 DT H3' 1 11 DT H6 4.000 3.000 5.000 4.597 4.306 4.924 . 0 0 "[ . 1]" 1
279 1 11 DT H4' 1 11 DT H6 4.000 3.000 5.000 4.231 3.981 4.360 . 0 0 "[ . 1]" 1
280 1 7 DT H4' 1 7 DT H6 4.000 3.000 5.000 4.276 4.158 4.362 . 0 0 "[ . 1]" 1
281 1 7 DT H2'' 1 7 DT H6 4.000 3.000 5.000 4.347 4.198 4.646 . 0 0 "[ . 1]" 1
282 1 7 DT H2' 1 7 DT H6 4.000 3.000 5.000 3.175 2.979 3.676 0.021 10 0 "[ . 1]" 1
283 1 11 DT H2'' 1 11 DT H6 4.000 3.000 5.000 4.388 4.215 4.653 . 0 0 "[ . 1]" 1
284 1 15 DT H2' 1 15 DT H6 4.000 3.000 5.000 3.209 2.930 4.035 0.070 5 0 "[ . 1]" 1
285 1 11 DT H2' 1 11 DT H6 4.000 3.000 5.000 3.246 2.985 3.651 0.015 6 0 "[ . 1]" 1
286 1 15 DT H2'' 1 15 DT H6 4.000 3.000 5.000 3.619 2.940 4.880 0.060 3 0 "[ . 1]" 1
287 1 7 DT H1' 1 7 DT H2'' 2.800 . 3.800 2.352 2.204 2.413 . 0 0 "[ . 1]" 1
288 1 7 DT H1' 1 7 DT H2' 2.800 . 3.800 3.026 3.023 3.030 . 0 0 "[ . 1]" 1
289 1 15 DT H1' 1 15 DT H2'' 2.800 . 3.800 2.546 2.350 2.658 . 0 0 "[ . 1]" 1
290 1 11 DT H1' 1 11 DT H2' 2.800 . 3.800 3.024 3.015 3.030 . 0 0 "[ . 1]" 1
291 1 11 DT H1' 1 11 DT H2'' 2.800 . 3.800 2.347 2.198 2.460 . 0 0 "[ . 1]" 1
292 1 15 DT H1' 1 15 DT H2' 2.800 . 3.800 3.030 3.016 3.037 . 0 0 "[ . 1]" 1
293 1 15 DT H1' 1 15 DT H4' 2.800 . 3.800 2.987 2.720 3.325 . 0 0 "[ . 1]" 1
294 1 11 DT H1' 1 11 DT H3' 4.000 3.000 5.000 3.826 3.803 3.869 . 0 0 "[ . 1]" 1
295 1 15 DT H1' 1 15 DT H3' 4.000 3.000 5.000 3.809 3.774 3.853 . 0 0 "[ . 1]" 1
296 1 11 DT H1' 1 11 DT H4' 2.800 . 3.800 3.031 2.822 3.465 . 0 0 "[ . 1]" 1
297 1 7 DT H1' 1 7 DT H3' 4.000 3.000 5.000 3.818 3.798 3.836 . 0 0 "[ . 1]" 1
298 1 7 DT H1' 1 7 DT H4' 2.800 . 3.800 2.983 2.857 3.138 . 0 0 "[ . 1]" 1
299 1 19 DT Q5' 1 19 DT H6 4.540 3.630 5.450 3.513 2.790 4.010 0.840 6 2 "[ - .+ 1]" 1
300 1 18 DG H1' 1 19 DT Q5' 3.610 2.890 4.330 2.859 2.209 3.740 0.681 8 1 "[ . + 1]" 1
301 1 4 DT H4' 1 5 DG H8 4.780 3.820 5.740 5.245 4.859 5.699 . 0 0 "[ . 1]" 1
302 1 1 DT H1' 1 2 DT H6 4.750 3.800 5.700 4.197 3.784 5.286 0.016 7 0 "[ . 1]" 1
303 1 18 DG Q2' 1 19 DT Q5' 3.800 3.090 4.750 2.478 2.401 2.676 0.689 3 9 "[**+**** -*]" 1
304 1 17 DG H2'' 1 17 DG H8 4.000 3.000 5.000 3.804 3.567 4.091 . 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 28
_Distance_constraint_stats_list.Viol_count 24
_Distance_constraint_stats_list.Viol_total 8.359
_Distance_constraint_stats_list.Viol_max 0.089
_Distance_constraint_stats_list.Viol_rms 0.0118
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0030
_Distance_constraint_stats_list.Viol_average_violations_only 0.0348
_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 DT 0.124 0.046 4 0 "[ . 1]"
1 2 DT 0.111 0.029 9 0 "[ . 1]"
1 3 DG 0.675 0.089 8 0 "[ . 1]"
1 5 DG 0.543 0.089 8 0 "[ . 1]"
1 6 DG 0.000 0.000 . 0 "[ . 1]"
1 8 DG 0.085 0.046 4 0 "[ . 1]"
1 9 DG 0.000 0.000 . 0 "[ . 1]"
1 10 DG 0.000 0.000 . 0 "[ . 1]"
1 12 DG 0.018 0.013 2 0 "[ . 1]"
1 13 DG 0.000 0.000 . 0 "[ . 1]"
1 14 DG 0.057 0.024 3 0 "[ . 1]"
1 16 DG 0.000 0.000 . 0 "[ . 1]"
1 17 DG 0.000 0.000 . 0 "[ . 1]"
1 18 DG 0.000 0.000 . 0 "[ . 1]"
1 19 DT 0.057 0.024 3 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 DT C7 1 3 DG H1 4.500 3.000 6.000 5.775 5.073 6.029 0.029 9 0 "[ . 1]" 2
2 1 1 DT H2' 1 3 DG H1 5.500 4.000 7.500 6.873 6.264 7.375 . 0 0 "[ . 1]" 2
3 1 1 DT H2'' 1 3 DG H1 5.500 4.000 7.500 5.936 4.533 6.872 . 0 0 "[ . 1]" 2
4 1 2 DT C7 1 8 DG H1 4.500 3.000 6.000 5.155 3.624 5.911 . 0 0 "[ . 1]" 2
5 1 2 DT C7 1 12 DG H1 2.800 . 4.000 3.760 3.275 4.013 0.013 2 0 "[ . 1]" 2
6 1 2 DT C7 1 16 DG H1 4.500 3.000 6.000 4.497 3.875 5.017 . 0 0 "[ . 1]" 2
7 1 14 DG H1 1 19 DT C7 5.500 4.000 7.000 6.864 6.537 7.024 0.024 3 0 "[ . 1]" 2
8 1 2 DT H2'' 1 16 DG H1 5.500 4.000 7.000 5.508 4.588 6.317 . 0 0 "[ . 1]" 2
9 1 2 DT Q5' 1 16 DG H1 5.500 4.000 7.000 5.210 4.071 5.975 . 0 0 "[ . 1]" 2
10 1 1 DT H1' 1 8 DG H1 4.500 3.000 6.000 4.273 3.338 5.842 . 0 0 "[ . 1]" 2
11 1 2 DT H6 1 3 DG H1 4.500 3.000 6.000 4.854 3.951 5.342 . 0 0 "[ . 1]" 2
12 1 2 DT H6 1 16 DG H1 4.500 3.000 6.000 3.418 3.010 3.852 . 0 0 "[ . 1]" 2
13 1 3 DG H8 1 16 DG H1 4.500 3.000 6.000 5.238 4.895 5.536 . 0 0 "[ . 1]" 2
14 1 5 DG H8 1 17 DG H1 4.500 3.000 6.000 4.950 4.524 5.401 . 0 0 "[ . 1]" 2
15 1 8 DG H1 1 12 DG H8 4.500 3.000 6.000 5.134 4.760 5.446 . 0 0 "[ . 1]" 2
16 1 3 DG H1 1 8 DG H8 4.500 3.000 6.000 5.184 4.847 5.744 . 0 0 "[ . 1]" 2
17 1 5 DG H1 1 9 DG H8 4.500 3.000 6.000 4.970 4.704 5.313 . 0 0 "[ . 1]" 2
18 1 3 DG H1 1 5 DG H1' 4.500 3.000 6.000 6.054 6.016 6.089 0.089 8 0 "[ . 1]" 2
19 1 13 DG H1 1 17 DG H8 4.500 3.000 6.000 4.963 4.595 5.418 . 0 0 "[ . 1]" 2
20 1 1 DT H1' 1 3 DG H1 5.500 4.000 7.000 4.430 3.975 5.324 0.025 9 0 "[ . 1]" 2
21 1 1 DT H6 1 8 DG H1 4.500 3.000 6.000 5.691 4.793 6.046 0.046 4 0 "[ . 1]" 2
22 1 3 DG H8 1 17 DG H1 5.500 4.000 7.000 5.146 4.393 5.724 . 0 0 "[ . 1]" 2
23 1 9 DG H1 1 13 DG H8 4.500 3.000 6.000 4.936 4.554 5.365 . 0 0 "[ . 1]" 2
24 1 12 DG H1 1 16 DG H8 4.500 3.000 6.000 5.232 4.752 5.719 . 0 0 "[ . 1]" 2
25 1 6 DG H1 1 10 DG H8 4.500 3.000 6.000 4.513 4.139 5.006 . 0 0 "[ . 1]" 2
26 1 10 DG H1 1 14 DG H8 4.500 3.000 6.000 5.039 4.481 5.540 . 0 0 "[ . 1]" 2
27 1 14 DG H1 1 18 DG H8 4.500 3.000 6.000 4.472 4.209 4.884 . 0 0 "[ . 1]" 2
28 1 6 DG H8 1 18 DG H1 4.500 3.000 6.000 5.114 4.565 5.549 . 0 0 "[ . 1]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 18
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 2.508
_Distance_constraint_stats_list.Viol_max 0.132
_Distance_constraint_stats_list.Viol_rms 0.0126
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0014
_Distance_constraint_stats_list.Viol_average_violations_only 0.0836
_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 3 DG 0.000 0.000 . 0 "[ . 1]"
1 4 DT 0.000 0.000 . 0 "[ . 1]"
1 5 DG 0.000 0.000 . 0 "[ . 1]"
1 6 DG 0.000 0.000 . 0 "[ . 1]"
1 7 DT 0.014 0.014 2 0 "[ . 1]"
1 8 DG 0.014 0.014 2 0 "[ . 1]"
1 9 DG 0.000 0.000 . 0 "[ . 1]"
1 10 DG 0.000 0.000 . 0 "[ . 1]"
1 11 DT 0.237 0.132 10 0 "[ . 1]"
1 12 DG 0.237 0.132 10 0 "[ . 1]"
1 13 DG 0.000 0.000 . 0 "[ . 1]"
1 14 DG 0.000 0.000 . 0 "[ . 1]"
1 15 DT 0.000 0.000 . 0 "[ . 1]"
1 16 DG 0.000 0.000 . 0 "[ . 1]"
1 17 DG 0.000 0.000 . 0 "[ . 1]"
1 18 DG 0.000 0.000 . 0 "[ . 1]"
1 19 DT 0.000 0.000 . 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 7 DT H2' 1 8 DG H4' 8.000 4.300 80.000 7.677 6.524 8.178 . 0 0 "[ . 1]" 3
2 1 6 DG H4' 1 7 DT H1' 8.000 4.300 80.000 6.477 5.192 7.274 . 0 0 "[ . 1]" 3
3 1 11 DT H2' 1 12 DG H4' 8.000 4.300 80.000 7.204 6.569 7.618 . 0 0 "[ . 1]" 3
4 1 10 DG H4' 1 11 DT H1' 8.000 4.300 80.000 6.376 5.253 7.300 . 0 0 "[ . 1]" 3
5 1 15 DT H2' 1 16 DG H4' 8.000 4.300 80.000 7.796 7.102 8.330 . 0 0 "[ . 1]" 3
6 1 14 DG H4' 1 15 DT H1' 8.000 4.300 80.000 6.344 5.473 8.395 . 0 0 "[ . 1]" 3
7 1 18 DG H3' 1 19 DT H3' 8.000 4.300 80.000 6.289 5.874 6.715 . 0 0 "[ . 1]" 3
8 1 7 DT H1' 1 8 DG H3' 8.000 4.300 80.000 5.423 4.286 6.483 0.014 2 0 "[ . 1]" 3
9 1 11 DT H1' 1 12 DG H3' 8.000 4.300 80.000 5.760 4.168 7.252 0.132 10 0 "[ . 1]" 3
10 1 15 DT H1' 1 16 DG H3' 8.000 4.300 80.000 5.480 4.401 7.513 . 0 0 "[ . 1]" 3
11 1 9 DG H4' 1 11 DT H6 8.000 4.300 80.000 10.183 8.048 13.929 . 0 0 "[ . 1]" 3
12 1 11 DT H6 1 13 DG H3' 8.000 4.300 80.000 10.991 6.328 13.490 . 0 0 "[ . 1]" 3
13 1 5 DG H4' 1 7 DT H6 8.000 4.300 80.000 10.934 7.590 13.695 . 0 0 "[ . 1]" 3
14 1 7 DT H6 1 9 DG H3' 8.000 4.300 80.000 11.250 7.055 14.351 . 0 0 "[ . 1]" 3
15 1 13 DG H4' 1 15 DT H6 8.000 4.300 80.000 10.910 7.232 14.511 . 0 0 "[ . 1]" 3
16 1 15 DT H6 1 17 DG H3' 8.000 4.300 80.000 11.863 8.464 14.448 . 0 0 "[ . 1]" 3
17 1 3 DG H2'' 1 4 DT H1' 8.000 4.300 80.000 6.447 6.150 6.710 . 0 0 "[ . 1]" 3
18 1 4 DT H1' 1 5 DG H3' 8.000 4.300 80.000 6.225 5.380 7.260 . 0 0 "[ . 1]" 3
stop_
save_
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