NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
432456 |
2jsm   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jsm
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 254
_Distance_constraint_stats_list.Viol_count 354
_Distance_constraint_stats_list.Viol_total 231.957
_Distance_constraint_stats_list.Viol_max 0.394
_Distance_constraint_stats_list.Viol_rms 0.0308
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0091
_Distance_constraint_stats_list.Viol_average_violations_only 0.0655
_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 2.832 0.209 7 0 "[ . 1]"
1 2 DA 1.661 0.153 5 0 "[ . 1]"
1 3 DG 0.110 0.019 6 0 "[ . 1]"
1 4 DG 2.891 0.181 1 0 "[ . 1]"
1 5 DG 1.148 0.187 3 0 "[ . 1]"
1 6 DT 1.066 0.131 9 0 "[ . 1]"
1 7 DT 1.322 0.101 9 0 "[ . 1]"
1 8 DA 0.856 0.080 4 0 "[ . 1]"
1 9 DG 0.193 0.040 4 0 "[ . 1]"
1 10 DG 1.864 0.113 4 0 "[ . 1]"
1 11 DG 1.593 0.103 2 0 "[ . 1]"
1 12 DT 3.889 0.329 6 0 "[ . 1]"
1 13 DT 2.368 0.394 6 0 "[ . 1]"
1 14 DA 1.991 0.154 3 0 "[ . 1]"
1 15 DG 0.000 0.000 . 0 "[ . 1]"
1 16 DG 0.000 0.000 . 0 "[ . 1]"
1 17 DG 0.310 0.046 5 0 "[ . 1]"
1 18 DT 1.338 0.118 5 0 "[ . 1]"
1 19 DT 0.865 0.086 5 0 "[ . 1]"
1 20 DA 0.373 0.064 5 0 "[ . 1]"
1 21 DG 0.082 0.027 3 0 "[ . 1]"
1 22 DG 0.278 0.041 9 0 "[ . 1]"
1 23 DG 1.108 0.067 5 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 DT H2'' 1 1 DT H3' 2.810 . 3.650 2.668 2.657 2.683 . 0 0 "[ . 1]" 1
2 1 1 DT H3' 1 1 DT Q5' 2.780 2.020 3.610 2.572 2.278 2.696 . 0 0 "[ . 1]" 1
3 1 1 DT H2' 1 1 DT H6 2.880 2.020 3.740 3.314 3.261 3.350 . 0 0 "[ . 1]" 1
4 1 1 DT H2' 1 1 DT H3' 2.540 . 3.300 2.416 2.401 2.427 . 0 0 "[ . 1]" 1
5 1 1 DT H1' 1 1 DT H2' 2.810 . 3.650 3.060 3.055 3.062 . 0 0 "[ . 1]" 1
6 1 1 DT H1' 1 1 DT H2'' 2.590 . 3.370 2.420 2.407 2.426 . 0 0 "[ . 1]" 1
7 1 1 DT H1' 1 1 DT H6 2.910 2.040 3.780 3.521 3.504 3.545 . 0 0 "[ . 1]" 1
8 1 1 DT Q5' 1 1 DT H6 3.460 2.420 4.450 2.825 2.537 2.948 . 0 0 "[ . 1]" 1
9 1 1 DT H4' 1 1 DT H6 4.020 2.810 5.230 4.199 4.149 4.258 . 0 0 "[ . 1]" 1
10 1 1 DT H3' 1 1 DT H6 3.790 2.650 4.930 4.849 4.785 4.888 . 0 0 "[ . 1]" 1
11 1 1 DT H2'' 1 1 DT H6 3.240 2.270 4.210 4.399 4.371 4.419 0.209 7 0 "[ . 1]" 1
12 1 1 DT H1' 1 2 DA Q5' 3.710 2.600 4.450 3.528 3.420 3.625 . 0 0 "[ . 1]" 1
13 1 1 DT H3' 1 2 DA H8 3.890 2.720 5.060 5.138 5.101 5.213 0.153 5 0 "[ . 1]" 1
14 1 1 DT H1' 1 2 DA H8 3.870 2.710 5.030 4.775 4.665 4.867 . 0 0 "[ . 1]" 1
15 1 1 DT H2'' 1 2 DA H8 3.160 2.210 4.110 2.978 2.943 2.997 . 0 0 "[ . 1]" 1
16 1 1 DT H2' 1 2 DA H8 3.340 2.340 4.340 4.353 4.306 4.374 0.034 4 0 "[ . 1]" 1
17 1 2 DA Q5' 1 2 DA H8 3.660 2.560 4.260 2.654 2.562 2.813 . 0 0 "[ . 1]" 1
18 1 2 DA H2'' 1 2 DA H8 2.790 . 3.630 3.693 3.676 3.720 0.090 2 0 "[ . 1]" 1
19 1 2 DA H2' 1 2 DA H3' 2.430 . 3.160 2.438 2.426 2.445 . 0 0 "[ . 1]" 1
20 1 2 DA H3' 1 2 DA H8 3.720 2.600 4.840 4.518 4.463 4.576 . 0 0 "[ . 1]" 1
21 1 2 DA H1' 1 2 DA H2'' 2.340 . 3.040 2.428 2.425 2.432 . 0 0 "[ . 1]" 1
22 1 2 DA H1' 1 2 DA H2' 2.780 . 3.610 3.067 3.066 3.067 . 0 0 "[ . 1]" 1
23 1 2 DA H2'' 1 2 DA H3' 2.660 . 3.460 2.665 2.660 2.670 . 0 0 "[ . 1]" 1
24 1 2 DA H1' 1 2 DA H2 5.030 3.520 6.540 4.455 4.420 4.475 . 0 0 "[ . 1]" 1
25 1 2 DA H2' 1 2 DA H8 3.080 2.160 4.000 2.329 2.322 2.347 . 0 0 "[ . 1]" 1
26 1 2 DA H1' 1 2 DA H8 3.610 2.530 4.690 3.895 3.889 3.907 . 0 0 "[ . 1]" 1
27 1 2 DA H3' 1 2 DA Q5' 3.220 2.250 3.820 2.800 2.754 2.835 . 0 0 "[ . 1]" 1
28 1 2 DA H4' 1 2 DA H8 4.110 2.880 5.340 4.890 4.836 4.972 . 0 0 "[ . 1]" 1
29 1 2 DA Q5' 1 3 DG H8 3.980 2.790 5.170 3.472 3.355 3.645 . 0 0 "[ . 1]" 1
30 1 2 DA H1' 1 21 DG H8 4.480 3.140 5.820 5.804 5.733 5.847 0.027 3 0 "[ . 1]" 1
31 1 3 DG H2'' 1 3 DG H3' 2.760 . 3.590 2.702 2.683 2.712 . 0 0 "[ . 1]" 1
32 1 3 DG H1' 1 3 DG H2'' 2.590 . 3.370 2.423 2.414 2.434 . 0 0 "[ . 1]" 1
33 1 3 DG H2' 1 3 DG H3' 2.580 . 3.350 2.417 2.408 2.431 . 0 0 "[ . 1]" 1
34 1 3 DG H1' 1 3 DG H2' 2.690 . 3.500 3.060 3.058 3.064 . 0 0 "[ . 1]" 1
35 1 3 DG H3' 1 3 DG H8 4.920 3.440 6.400 6.147 6.139 6.157 . 0 0 "[ . 1]" 1
36 1 3 DG H1' 1 3 DG H8 2.450 . 3.180 2.558 2.542 2.579 . 0 0 "[ . 1]" 1
37 1 3 DG H2' 1 3 DG H8 4.080 2.850 5.310 4.696 4.655 4.716 . 0 0 "[ . 1]" 1
38 1 3 DG H3' 1 4 DG H8 3.850 2.700 5.000 4.972 4.843 5.019 0.019 6 0 "[ . 1]" 1
39 1 3 DG H1' 1 4 DG H8 3.500 2.450 4.550 3.247 3.147 3.431 . 0 0 "[ . 1]" 1
40 1 3 DG H8 1 4 DG H1' 3.560 2.490 4.630 3.970 3.924 4.028 . 0 0 "[ . 1]" 1
41 1 3 DG H2'' 1 4 DG H8 2.510 . 3.260 2.295 2.173 2.350 . 0 0 "[ . 1]" 1
42 1 3 DG H2' 1 4 DG H8 2.890 2.020 3.760 3.663 3.486 3.765 0.005 6 0 "[ . 1]" 1
43 1 4 DG H1' 1 4 DG H8 3.380 2.370 4.390 3.832 3.830 3.835 . 0 0 "[ . 1]" 1
44 1 4 DG H2' 1 4 DG H8 2.320 . 3.020 2.116 2.092 2.130 . 0 0 "[ . 1]" 1
45 1 4 DG H2'' 1 4 DG H8 2.580 . 3.350 3.512 3.478 3.531 0.181 1 0 "[ . 1]" 1
46 1 4 DG H1' 1 4 DG H2' 2.670 . 3.470 3.062 3.061 3.063 . 0 0 "[ . 1]" 1
47 1 4 DG H1' 1 4 DG H2'' 2.340 . 3.040 2.430 2.429 2.431 . 0 0 "[ . 1]" 1
48 1 4 DG H3' 1 4 DG H8 3.180 2.230 4.130 4.246 4.233 4.256 0.126 5 0 "[ . 1]" 1
49 1 4 DG H1' 1 5 DG H8 3.040 2.130 3.950 3.010 2.664 3.141 . 0 0 "[ . 1]" 1
50 1 5 DG Q5' 1 5 DG H8 3.520 2.740 4.580 3.375 3.028 4.070 . 0 0 "[ . 1]" 1
51 1 5 DG H1' 1 5 DG H8 3.200 2.240 4.160 3.837 3.688 3.877 . 0 0 "[ . 1]" 1
52 1 5 DG H1' 1 5 DG H2' 2.500 . 3.250 3.024 2.970 3.049 . 0 0 "[ . 1]" 1
53 1 5 DG H3' 1 5 DG H8 3.060 2.140 3.980 4.095 4.056 4.167 0.187 3 0 "[ . 1]" 1
54 1 5 DG H1' 1 5 DG H2'' 2.160 . 2.810 2.364 2.312 2.392 . 0 0 "[ . 1]" 1
55 1 6 DT H4' 1 6 DT H6 3.140 2.200 4.080 4.156 4.137 4.211 0.131 9 0 "[ . 1]" 1
56 1 6 DT H1' 1 6 DT H6 3.070 2.150 3.990 3.685 3.674 3.693 . 0 0 "[ . 1]" 1
57 1 6 DT H3' 1 6 DT H6 3.470 2.430 4.510 2.429 2.375 2.474 0.055 6 0 "[ . 1]" 1
58 1 6 DT Q5' 1 6 DT H6 3.510 2.460 4.180 2.670 2.521 2.807 . 0 0 "[ . 1]" 1
59 1 6 DT H1' 1 6 DT H2' 2.640 . 3.430 2.853 2.846 2.871 . 0 0 "[ . 1]" 1
60 1 6 DT H2' 1 6 DT H6 2.400 . 3.120 3.118 2.921 3.161 0.041 1 0 "[ . 1]" 1
61 1 6 DT H1' 1 6 DT H2'' 2.250 . 2.920 2.331 2.323 2.335 . 0 0 "[ . 1]" 1
62 1 6 DT H2' 1 6 DT H3' 2.350 . 3.060 2.381 2.375 2.387 . 0 0 "[ . 1]" 1
63 1 6 DT H2'' 1 6 DT H3' 2.540 . 3.300 3.034 3.025 3.039 . 0 0 "[ . 1]" 1
64 1 6 DT H2'' 1 8 DA H8 3.950 2.770 5.130 3.887 3.474 4.267 . 0 0 "[ . 1]" 1
65 1 7 DT H2' 1 7 DT H6 2.530 . 3.290 1.993 1.970 2.015 . 0 0 "[ . 1]" 1
66 1 7 DT H1' 1 7 DT H6 3.150 2.200 4.100 3.686 3.681 3.702 . 0 0 "[ . 1]" 1
67 1 7 DT H2'' 1 7 DT H6 2.650 . 3.440 3.526 3.483 3.541 0.101 9 0 "[ . 1]" 1
68 1 7 DT H3' 1 7 DT H6 3.310 2.320 4.300 3.772 3.674 3.937 . 0 0 "[ . 1]" 1
69 1 7 DT H4' 1 7 DT H6 3.680 2.580 4.780 4.330 4.266 4.534 . 0 0 "[ . 1]" 1
70 1 7 DT H2' 1 7 DT H3' 2.630 . 3.420 2.383 2.368 2.393 . 0 0 "[ . 1]" 1
71 1 7 DT H2'' 1 7 DT H3' 2.510 . 3.260 2.711 2.699 2.724 . 0 0 "[ . 1]" 1
72 1 7 DT H1' 1 7 DT H2'' 2.460 . 3.200 2.370 2.356 2.393 . 0 0 "[ . 1]" 1
73 1 7 DT H1' 1 7 DT H2' 2.780 . 3.620 3.032 3.022 3.050 . 0 0 "[ . 1]" 1
74 1 7 DT H3' 1 8 DA H8 4.090 2.860 5.320 5.265 5.085 5.352 0.032 2 0 "[ . 1]" 1
75 1 7 DT H1' 1 8 DA H8 4.650 3.260 6.040 6.069 6.046 6.084 0.044 1 0 "[ . 1]" 1
76 1 7 DT H1' 1 8 DA H2 4.700 3.290 6.110 5.846 4.887 6.134 0.024 7 0 "[ . 1]" 1
77 1 7 DT H2' 1 8 DA H8 3.870 2.710 5.030 4.000 3.849 4.157 . 0 0 "[ . 1]" 1
78 1 7 DT H2'' 1 8 DA H8 3.400 2.380 4.420 3.963 3.863 4.059 . 0 0 "[ . 1]" 1
79 1 8 DA H5' 1 8 DA H8 4.330 3.030 5.630 4.483 3.913 5.478 . 0 0 "[ . 1]" 1
80 1 8 DA H2'' 1 8 DA H8 3.080 2.160 4.000 3.768 3.731 3.806 . 0 0 "[ . 1]" 1
81 1 8 DA Q5' 1 8 DA H8 4.160 2.910 5.410 3.339 3.023 4.083 . 0 0 "[ . 1]" 1
82 1 8 DA H3' 1 8 DA H8 3.440 2.410 4.470 2.371 2.330 2.403 0.080 4 0 "[ . 1]" 1
83 1 8 DA H1' 1 8 DA H8 3.190 2.230 4.150 3.704 3.636 3.739 . 0 0 "[ . 1]" 1
84 1 8 DA H3' 1 8 DA H4' 2.940 2.060 3.820 2.927 2.879 3.015 . 0 0 "[ . 1]" 1
85 1 8 DA H2' 1 8 DA H8 2.640 . 3.430 2.203 2.136 2.263 . 0 0 "[ . 1]" 1
86 1 8 DA H1' 1 8 DA H2' 2.930 2.050 3.810 2.725 2.700 2.765 . 0 0 "[ . 1]" 1
87 1 8 DA H1' 1 8 DA H2'' 2.420 . 3.150 2.394 2.379 2.416 . 0 0 "[ . 1]" 1
88 1 8 DA H2' 1 8 DA H3' 2.570 . 3.340 2.388 2.369 2.435 . 0 0 "[ . 1]" 1
89 1 8 DA H4' 1 8 DA H8 4.960 3.470 6.450 4.798 4.708 4.903 . 0 0 "[ . 1]" 1
90 1 8 DA H2'' 1 8 DA H3' 2.760 . 3.590 3.036 3.022 3.062 . 0 0 "[ . 1]" 1
91 1 8 DA H1' 1 8 DA H2 4.910 3.440 6.380 4.851 4.782 4.959 . 0 0 "[ . 1]" 1
92 1 9 DG H1' 1 9 DG H8 2.330 . 3.030 2.545 2.534 2.575 . 0 0 "[ . 1]" 1
93 1 9 DG H2'' 1 9 DG H3' 2.650 . 3.440 2.681 2.664 2.712 . 0 0 "[ . 1]" 1
94 1 9 DG H1' 1 9 DG H2'' 2.610 . 3.390 2.422 2.411 2.445 . 0 0 "[ . 1]" 1
95 1 9 DG H2'' 1 9 DG H8 3.490 2.440 4.540 4.097 3.682 4.233 . 0 0 "[ . 1]" 1
96 1 9 DG H2' 1 9 DG H8 3.710 2.600 4.820 4.519 4.288 4.592 . 0 0 "[ . 1]" 1
97 1 9 DG H1' 1 9 DG H2' 2.790 . 3.630 3.064 3.060 3.071 . 0 0 "[ . 1]" 1
98 1 9 DG H2' 1 9 DG H3' 2.570 . 3.340 2.435 2.414 2.448 . 0 0 "[ . 1]" 1
99 1 9 DG H2' 1 10 DG H8 2.840 . 3.690 2.596 2.060 2.749 . 0 0 "[ . 1]" 1
100 1 9 DG H1' 1 10 DG H8 3.330 2.330 4.330 4.080 3.851 4.352 0.022 2 0 "[ . 1]" 1
101 1 9 DG H3' 1 10 DG H8 3.290 2.300 4.280 4.229 3.849 4.320 0.040 4 0 "[ . 1]" 1
102 1 9 DG H2'' 1 10 DG H8 2.620 . 3.410 2.112 1.987 2.321 . 0 0 "[ . 1]" 1
103 1 10 DG H1' 1 10 DG H2' 2.520 . 3.280 3.072 3.072 3.073 . 0 0 "[ . 1]" 1
104 1 10 DG H2'' 1 10 DG H8 2.540 . 3.300 3.387 3.353 3.413 0.113 4 0 "[ . 1]" 1
105 1 10 DG H2' 1 10 DG H8 2.490 . 3.240 2.146 2.131 2.165 . 0 0 "[ . 1]" 1
106 1 10 DG H1' 1 10 DG H2'' 2.280 . 2.960 2.456 2.452 2.460 . 0 0 "[ . 1]" 1
107 1 10 DG H1' 1 10 DG H8 3.550 2.480 4.620 3.860 3.858 3.863 . 0 0 "[ . 1]" 1
108 1 10 DG H3' 1 10 DG H8 3.460 2.420 4.500 4.448 4.430 4.478 . 0 0 "[ . 1]" 1
109 1 10 DG H1' 1 11 DG H8 3.210 2.250 4.170 2.871 2.750 2.970 . 0 0 "[ . 1]" 1
110 1 10 DG H3' 1 11 DG H8 3.340 2.340 4.340 4.420 4.402 4.443 0.103 2 0 "[ . 1]" 1
111 1 11 DG H1' 1 11 DG Q2' 2.280 . 2.960 2.271 2.261 2.278 . 0 0 "[ . 1]" 1
112 1 11 DG Q2' 1 11 DG H8 2.730 . 3.550 2.983 2.835 3.133 . 0 0 "[ . 1]" 1
113 1 11 DG H1' 1 11 DG H8 3.610 2.530 4.690 3.866 3.851 3.880 . 0 0 "[ . 1]" 1
114 1 11 DG H4' 1 11 DG H8 4.260 2.980 5.540 4.818 4.783 4.859 . 0 0 "[ . 1]" 1
115 1 11 DG H3' 1 11 DG H8 3.060 2.140 3.980 3.999 3.972 4.008 0.028 5 0 "[ . 1]" 1
116 1 11 DG H1' 1 12 DT H6 3.740 2.620 4.860 4.919 4.909 4.925 0.065 5 0 "[ . 1]" 1
117 1 11 DG H3' 1 12 DT H6 4.470 3.130 5.810 4.734 4.553 4.874 . 0 0 "[ . 1]" 1
118 1 11 DG Q2' 1 12 DT H6 2.960 2.250 3.850 2.580 2.473 2.668 . 0 0 "[ . 1]" 1
119 1 12 DT H2'' 1 12 DT H3' 2.530 . 3.290 2.683 2.667 2.687 . 0 0 "[ . 1]" 1
120 1 12 DT H2' 1 12 DT H3' 2.420 . 3.150 2.420 2.415 2.453 . 0 0 "[ . 1]" 1
121 1 12 DT H4' 1 12 DT H6 3.940 2.760 5.120 4.519 4.460 4.539 . 0 0 "[ . 1]" 1
122 1 12 DT H1' 1 12 DT H2' 2.570 . 3.340 3.070 3.064 3.071 . 0 0 "[ . 1]" 1
123 1 12 DT H1' 1 12 DT H2'' 2.520 . 3.280 2.444 2.434 2.447 . 0 0 "[ . 1]" 1
124 1 12 DT Q5' 1 12 DT H6 3.860 2.820 5.020 2.618 2.491 2.657 0.329 6 0 "[ . 1]" 1
125 1 12 DT H3' 1 12 DT H6 3.740 2.620 4.860 4.383 4.367 4.450 . 0 0 "[ . 1]" 1
126 1 12 DT H2' 1 12 DT H6 2.470 . 3.210 2.444 2.435 2.459 . 0 0 "[ . 1]" 1
127 1 12 DT H1' 1 12 DT H6 3.090 2.160 4.020 3.712 3.710 3.714 . 0 0 "[ . 1]" 1
128 1 12 DT H2'' 1 12 DT H6 2.860 . 3.720 3.806 3.799 3.814 0.094 6 0 "[ . 1]" 1
129 1 12 DT H2'' 1 13 DT H6 3.380 2.370 4.390 3.059 3.001 3.096 . 0 0 "[ . 1]" 1
130 1 12 DT H2' 1 13 DT H6 3.570 2.500 4.640 4.563 4.364 4.640 . 0 0 "[ . 1]" 1
131 1 12 DT H1' 1 13 DT H6 3.710 2.600 4.820 4.862 4.850 4.939 0.119 6 0 "[ . 1]" 1
132 1 12 DT H1' 1 13 DT H1' 3.690 2.580 4.800 3.648 3.420 3.695 . 0 0 "[ . 1]" 1
133 1 12 DT H1' 1 13 DT Q5' 3.740 2.620 4.860 3.072 2.903 4.362 . 0 0 "[ . 1]" 1
134 1 13 DT H3' 1 13 DT Q5' 2.580 . 3.350 2.619 2.323 2.655 . 0 0 "[ . 1]" 1
135 1 13 DT H2'' 1 13 DT H3' 2.780 . 3.620 3.040 3.032 3.042 . 0 0 "[ . 1]" 1
136 1 13 DT Q5' 1 13 DT H6 3.760 3.030 4.890 3.524 2.636 3.643 0.394 6 0 "[ . 1]" 1
137 1 13 DT H3' 1 13 DT H6 3.130 2.190 4.070 2.192 2.166 2.403 0.024 1 0 "[ . 1]" 1
138 1 13 DT H2' 1 13 DT H6 2.550 . 3.320 2.972 2.936 3.190 . 0 0 "[ . 1]" 1
139 1 13 DT H1' 1 13 DT H6 3.200 2.240 4.160 3.686 3.623 3.696 . 0 0 "[ . 1]" 1
140 1 13 DT H1' 1 13 DT Q5' 3.730 2.610 4.850 4.351 4.331 4.358 . 0 0 "[ . 1]" 1
141 1 13 DT H2' 1 13 DT H3' 2.630 . 3.420 2.401 2.398 2.403 . 0 0 "[ . 1]" 1
142 1 13 DT H1' 1 13 DT H2' 2.940 2.060 3.820 2.827 2.823 2.836 . 0 0 "[ . 1]" 1
143 1 13 DT H1' 1 13 DT H2'' 2.580 . 3.350 2.321 2.310 2.323 . 0 0 "[ . 1]" 1
144 1 13 DT H2'' 1 13 DT H6 3.030 2.120 3.940 4.049 4.031 4.156 0.216 6 0 "[ . 1]" 1
145 1 13 DT H4' 1 13 DT H6 4.210 2.950 5.470 4.137 4.088 4.149 . 0 0 "[ . 1]" 1
146 1 13 DT H1' 1 14 DA Q5' 3.820 3.100 4.960 4.119 3.951 4.191 . 0 0 "[ . 1]" 1
147 1 13 DT H1' 1 14 DA H8 3.410 2.390 4.430 2.896 2.840 3.196 . 0 0 "[ . 1]" 1
148 1 13 DT H2'' 1 14 DA H8 2.990 2.090 3.890 2.920 2.911 2.946 . 0 0 "[ . 1]" 1
149 1 13 DT H2' 1 14 DA H8 3.360 2.350 4.370 4.397 4.394 4.400 0.030 2 0 "[ . 1]" 1
150 1 14 DA H2' 1 14 DA H8 3.410 2.390 4.430 3.592 3.576 3.635 . 0 0 "[ . 1]" 1
151 1 14 DA H3' 1 14 DA H8 3.760 2.630 4.890 5.037 5.029 5.044 0.154 3 0 "[ . 1]" 1
152 1 14 DA H4' 1 14 DA H8 3.750 2.630 4.870 4.438 4.344 4.474 . 0 0 "[ . 1]" 1
153 1 14 DA H1' 1 14 DA H2'' 2.530 . 3.290 2.412 2.394 2.417 . 0 0 "[ . 1]" 1
154 1 14 DA H2' 1 14 DA H3' 2.400 . 3.120 2.388 2.384 2.392 . 0 0 "[ . 1]" 1
155 1 14 DA H2'' 1 14 DA H3' 2.480 . 3.220 2.706 2.694 2.714 . 0 0 "[ . 1]" 1
156 1 14 DA H1' 1 14 DA H2' 2.800 . 3.640 3.057 3.049 3.059 . 0 0 "[ . 1]" 1
157 1 14 DA H3' 1 14 DA Q5' 2.940 2.060 3.460 2.834 2.829 2.839 . 0 0 "[ . 1]" 1
158 1 14 DA Q5' 1 14 DA H8 3.400 2.640 4.420 3.055 2.786 3.152 . 0 0 "[ . 1]" 1
159 1 14 DA H1' 1 14 DA H8 3.430 2.400 4.460 3.653 3.649 3.659 . 0 0 "[ . 1]" 1
160 1 14 DA Q5' 1 15 DG H8 3.990 2.790 5.120 4.128 3.992 4.454 . 0 0 "[ . 1]" 1
161 1 14 DA H2 1 23 DG H2' 3.370 2.360 4.380 3.194 3.175 3.222 . 0 0 "[ . 1]" 1
162 1 14 DA H2 1 23 DG H2'' 3.720 2.600 4.840 4.865 4.859 4.870 0.030 6 0 "[ . 1]" 1
163 1 14 DA H2 1 23 DG H1' 3.990 2.790 5.190 4.932 4.910 4.951 . 0 0 "[ . 1]" 1
164 1 15 DG H2' 1 15 DG H8 3.950 2.770 5.130 4.621 4.605 4.645 . 0 0 "[ . 1]" 1
165 1 15 DG H2' 1 15 DG H3' 2.600 . 3.380 2.434 2.431 2.439 . 0 0 "[ . 1]" 1
166 1 15 DG H2'' 1 15 DG H8 3.480 2.440 4.520 4.172 4.131 4.229 . 0 0 "[ . 1]" 1
167 1 15 DG H2'' 1 15 DG H3' 2.670 . 3.470 2.669 2.661 2.674 . 0 0 "[ . 1]" 1
168 1 15 DG H1' 1 15 DG H2' 2.840 . 3.690 3.070 3.067 3.073 . 0 0 "[ . 1]" 1
169 1 15 DG H1' 1 15 DG H8 2.390 . 3.110 2.535 2.525 2.549 . 0 0 "[ . 1]" 1
170 1 15 DG H1' 1 15 DG H2'' 2.550 . 3.320 2.453 2.450 2.458 . 0 0 "[ . 1]" 1
171 1 16 DG H1' 1 16 DG H8 2.430 . 3.160 2.529 2.518 2.537 . 0 0 "[ . 1]" 1
172 1 16 DG H1' 1 16 DG H2' 2.360 . 3.070 3.064 3.063 3.066 . 0 0 "[ . 1]" 1
173 1 16 DG H1' 1 16 DG H2'' 2.240 . 2.910 2.421 2.417 2.426 . 0 0 "[ . 1]" 1
174 1 16 DG H2' 1 17 DG H8 2.790 . 3.630 2.691 2.384 2.915 . 0 0 "[ . 1]" 1
175 1 16 DG H3' 1 17 DG H8 3.790 2.650 4.930 4.252 4.065 4.388 . 0 0 "[ . 1]" 1
176 1 16 DG H2'' 1 17 DG H8 2.570 . 3.340 1.949 1.920 2.021 . 0 0 "[ . 1]" 1
177 1 17 DG H2'' 1 17 DG H8 2.620 . 3.410 3.441 3.417 3.456 0.046 5 0 "[ . 1]" 1
178 1 17 DG H2' 1 17 DG H8 2.450 . 3.180 2.202 2.136 2.238 . 0 0 "[ . 1]" 1
179 1 17 DG H1' 1 17 DG H2' 2.520 . 3.280 3.073 3.069 3.074 . 0 0 "[ . 1]" 1
180 1 17 DG H1' 1 17 DG H2'' 2.230 . 2.900 2.457 2.437 2.465 . 0 0 "[ . 1]" 1
181 1 17 DG H3' 1 17 DG H4' 2.610 . 3.390 2.731 2.718 2.771 . 0 0 "[ . 1]" 1
182 1 17 DG H1' 1 17 DG H8 3.480 2.440 4.520 3.875 3.865 3.881 . 0 0 "[ . 1]" 1
183 1 17 DG H3' 1 17 DG H8 3.710 2.600 4.820 4.512 4.346 4.574 . 0 0 "[ . 1]" 1
184 1 17 DG H3' 1 20 DA H8 4.880 3.420 6.340 4.459 4.362 4.543 . 0 0 "[ . 1]" 1
185 1 17 DG H2'' 1 20 DA H8 3.050 2.140 3.960 2.631 2.334 2.878 . 0 0 "[ . 1]" 1
186 1 17 DG H8 1 20 DA H1' 4.610 3.230 5.990 4.061 3.967 4.180 . 0 0 "[ . 1]" 1
187 1 17 DG H8 1 20 DA H2'' 3.630 2.540 4.720 2.936 2.588 3.105 . 0 0 "[ . 1]" 1
188 1 17 DG H8 1 20 DA H8 3.520 2.460 4.580 3.276 3.194 3.384 . 0 0 "[ . 1]" 1
189 1 17 DG H8 1 20 DA H2' 3.620 2.530 4.710 3.441 3.035 3.705 . 0 0 "[ . 1]" 1
190 1 17 DG H1' 1 20 DA H8 4.670 3.270 6.070 4.698 4.243 5.001 . 0 0 "[ . 1]" 1
191 1 17 DG H2' 1 20 DA H8 3.270 2.290 4.250 2.696 2.588 2.841 . 0 0 "[ . 1]" 1
192 1 18 DT H1' 1 18 DT H2' 2.550 . 3.320 3.055 3.054 3.057 . 0 0 "[ . 1]" 1
193 1 18 DT H1' 1 18 DT H2'' 2.120 . 2.760 2.405 2.401 2.409 . 0 0 "[ . 1]" 1
194 1 18 DT H4' 1 18 DT H6 3.890 2.720 5.060 4.674 4.532 4.723 . 0 0 "[ . 1]" 1
195 1 18 DT H2' 1 18 DT H6 2.550 . 3.320 1.876 1.867 1.884 . 0 0 "[ . 1]" 1
196 1 18 DT H3' 1 18 DT H6 3.140 2.200 4.080 4.022 3.986 4.056 . 0 0 "[ . 1]" 1
197 1 18 DT H1' 1 18 DT H6 3.110 2.180 4.040 3.696 3.692 3.698 . 0 0 "[ . 1]" 1
198 1 18 DT H2' 1 18 DT H3' 2.350 . 3.050 2.408 2.396 2.417 . 0 0 "[ . 1]" 1
199 1 18 DT H2'' 1 18 DT H3' 2.350 . 3.060 2.688 2.663 2.695 . 0 0 "[ . 1]" 1
200 1 18 DT H2'' 1 18 DT H6 2.490 . 3.240 3.320 3.306 3.358 0.118 5 0 "[ . 1]" 1
201 1 18 DT H3' 1 19 DT H6 4.240 2.970 5.510 3.182 3.031 3.683 . 0 0 "[ . 1]" 1
202 1 18 DT H1' 1 19 DT H6 4.520 3.160 5.880 5.533 4.733 5.678 . 0 0 "[ . 1]" 1
203 1 18 DT H2' 1 19 DT H6 3.590 2.510 4.670 4.182 4.039 4.388 . 0 0 "[ . 1]" 1
204 1 18 DT H2'' 1 19 DT H6 3.110 2.180 4.040 3.473 3.001 3.559 . 0 0 "[ . 1]" 1
205 1 18 DT H4' 1 19 DT H6 4.240 2.970 5.510 5.564 5.556 5.596 0.086 5 0 "[ . 1]" 1
206 1 19 DT H4' 1 19 DT H6 3.460 2.420 4.500 4.360 4.302 4.498 . 0 0 "[ . 1]" 1
207 1 19 DT H2' 1 19 DT H3' 2.750 . 3.570 2.399 2.394 2.403 . 0 0 "[ . 1]" 1
208 1 19 DT H2' 1 19 DT H6 2.740 . 3.560 2.524 2.280 2.562 . 0 0 "[ . 1]" 1
209 1 19 DT H2'' 1 19 DT H6 3.030 2.120 3.940 3.922 3.731 3.949 0.009 6 0 "[ . 1]" 1
210 1 19 DT H2'' 1 19 DT H3' 2.630 . 3.420 2.697 2.693 2.703 . 0 0 "[ . 1]" 1
211 1 19 DT H1' 1 19 DT H6 3.220 2.250 4.190 3.708 3.698 3.731 . 0 0 "[ . 1]" 1
212 1 19 DT H1' 1 19 DT H2'' 2.570 . 3.340 2.402 2.398 2.405 . 0 0 "[ . 1]" 1
213 1 19 DT Q5' 1 19 DT H6 3.510 2.460 4.540 3.219 3.044 3.389 . 0 0 "[ . 1]" 1
214 1 19 DT H1' 1 19 DT H2' 3.010 2.110 3.910 3.057 3.054 3.059 . 0 0 "[ . 1]" 1
215 1 19 DT H3' 1 19 DT H6 3.240 2.270 4.210 4.232 4.135 4.255 0.045 3 0 "[ . 1]" 1
216 1 19 DT H2' 1 20 DA H8 3.580 2.500 4.660 3.447 3.329 3.532 . 0 0 "[ . 1]" 1
217 1 19 DT H1' 1 20 DA Q5' 3.020 2.110 3.930 2.826 2.654 2.887 . 0 0 "[ . 1]" 1
218 1 19 DT H1' 1 20 DA H5' 3.080 2.160 4.000 2.853 2.677 2.917 . 0 0 "[ . 1]" 1
219 1 19 DT H2'' 1 20 DA H8 3.160 2.210 4.110 2.542 2.374 2.611 . 0 0 "[ . 1]" 1
220 1 19 DT H3' 1 20 DA H8 3.780 2.650 4.910 4.139 4.077 4.303 . 0 0 "[ . 1]" 1
221 1 19 DT H1' 1 20 DA H8 4.530 3.170 5.890 4.832 4.573 4.906 . 0 0 "[ . 1]" 1
222 1 20 DA H1' 1 20 DA H8 3.550 2.480 4.620 3.821 3.810 3.843 . 0 0 "[ . 1]" 1
223 1 20 DA H3' 1 20 DA Q5' 3.150 2.210 3.300 2.438 2.427 2.471 . 0 0 "[ . 1]" 1
224 1 20 DA Q5' 1 20 DA H8 4.140 3.080 5.380 4.289 4.216 4.357 . 0 0 "[ . 1]" 1
225 1 20 DA H1' 1 20 DA H2' 2.820 . 3.670 3.060 3.057 3.063 . 0 0 "[ . 1]" 1
226 1 20 DA H2' 1 20 DA H8 2.440 . 3.170 2.059 2.040 2.114 . 0 0 "[ . 1]" 1
227 1 20 DA H1' 1 20 DA H2'' 2.550 . 3.310 2.415 2.409 2.424 . 0 0 "[ . 1]" 1
228 1 20 DA H3' 1 20 DA H8 3.340 2.340 4.340 4.377 4.358 4.404 0.064 5 0 "[ . 1]" 1
229 1 20 DA H4' 1 20 DA Q5' 2.490 . 2.910 2.160 2.156 2.162 . 0 0 "[ . 1]" 1
230 1 20 DA H2'' 1 20 DA H8 2.600 . 3.380 3.316 3.276 3.383 0.003 5 0 "[ . 1]" 1
231 1 20 DA H2' 1 20 DA H3' 2.470 . 3.210 2.407 2.400 2.411 . 0 0 "[ . 1]" 1
232 1 20 DA H2'' 1 20 DA H3' 2.370 . 3.080 2.687 2.686 2.692 . 0 0 "[ . 1]" 1
233 1 20 DA H4' 1 20 DA H8 4.250 2.980 5.520 5.182 5.157 5.212 . 0 0 "[ . 1]" 1
234 1 21 DG H2' 1 21 DG H8 3.730 2.610 4.850 4.669 4.635 4.685 . 0 0 "[ . 1]" 1
235 1 21 DG H2'' 1 21 DG H8 3.480 2.430 4.530 4.294 4.237 4.323 . 0 0 "[ . 1]" 1
236 1 21 DG H1' 1 21 DG H8 2.350 . 3.060 2.549 2.544 2.552 . 0 0 "[ . 1]" 1
237 1 21 DG H1' 1 21 DG H2'' 2.490 . 3.240 2.440 2.434 2.446 . 0 0 "[ . 1]" 1
238 1 21 DG H2'' 1 21 DG H3' 2.440 . 3.170 2.687 2.681 2.693 . 0 0 "[ . 1]" 1
239 1 21 DG H1' 1 21 DG H2' 2.940 2.060 3.820 3.070 3.069 3.071 . 0 0 "[ . 1]" 1
240 1 21 DG H2' 1 21 DG H3' 2.470 . 3.210 2.408 2.401 2.414 . 0 0 "[ . 1]" 1
241 1 21 DG H2'' 1 22 DG H8 2.540 . 3.300 1.855 1.828 1.879 . 0 0 "[ . 1]" 1
242 1 21 DG H2' 1 22 DG H8 2.850 . 3.710 2.942 2.853 3.092 . 0 0 "[ . 1]" 1
243 1 21 DG H1' 1 22 DG H8 3.070 2.150 3.990 3.212 3.006 3.399 . 0 0 "[ . 1]" 1
244 1 22 DG H3' 1 22 DG H8 2.940 2.060 3.820 3.281 3.156 3.358 . 0 0 "[ . 1]" 1
245 1 22 DG H1' 1 22 DG H8 3.000 2.100 3.900 3.731 3.713 3.768 . 0 0 "[ . 1]" 1
246 1 22 DG H1' 1 22 DG H2'' 2.340 . 3.040 2.337 2.332 2.344 . 0 0 "[ . 1]" 1
247 1 22 DG H1' 1 22 DG H2' 2.720 . 3.540 2.843 2.818 2.857 . 0 0 "[ . 1]" 1
248 1 22 DG H3' 1 23 DG H8 2.940 2.060 3.820 3.844 3.787 3.861 0.041 9 0 "[ . 1]" 1
249 1 23 DG H2' 1 23 DG H3' 2.450 . 3.180 2.419 2.417 2.420 . 0 0 "[ . 1]" 1
250 1 23 DG H4' 1 23 DG H8 3.200 2.240 4.160 4.218 4.212 4.227 0.067 5 0 "[ . 1]" 1
251 1 23 DG H1' 1 23 DG H2'' 2.190 . 2.850 2.373 2.372 2.374 . 0 0 "[ . 1]" 1
252 1 23 DG H1' 1 23 DG H8 3.510 2.460 4.560 3.775 3.771 3.781 . 0 0 "[ . 1]" 1
253 1 23 DG H1' 1 23 DG H2' 2.670 . 3.470 2.777 2.774 2.780 . 0 0 "[ . 1]" 1
254 1 23 DG H3' 1 23 DG H8 3.790 2.650 4.930 2.733 2.704 2.758 . 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 32
_Distance_constraint_stats_list.Viol_count 55
_Distance_constraint_stats_list.Viol_total 21.625
_Distance_constraint_stats_list.Viol_max 0.116
_Distance_constraint_stats_list.Viol_rms 0.0213
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0068
_Distance_constraint_stats_list.Viol_average_violations_only 0.0393
_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 0.000 0.000 . 0 "[ . 1]"
1 2 DA 0.540 0.067 9 0 "[ . 1]"
1 3 DG 0.540 0.067 9 0 "[ . 1]"
1 4 DG 0.000 0.000 . 0 "[ . 1]"
1 5 DG 0.093 0.015 3 0 "[ . 1]"
1 9 DG 0.000 0.000 . 0 "[ . 1]"
1 10 DG 0.000 0.000 . 0 "[ . 1]"
1 11 DG 0.015 0.006 4 0 "[ . 1]"
1 14 DA 1.138 0.116 6 0 "[ . 1]"
1 15 DG 0.094 0.017 6 0 "[ . 1]"
1 16 DG 0.000 0.000 . 0 "[ . 1]"
1 17 DG 0.000 0.000 . 0 "[ . 1]"
1 20 DA 0.378 0.049 3 0 "[ . 1]"
1 21 DG 0.378 0.049 3 0 "[ . 1]"
1 22 DG 0.000 0.000 . 0 "[ . 1]"
1 23 DG 1.150 0.116 6 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 3 DG H8 1 9 DG H1 5.000 3.500 6.500 4.876 4.679 5.063 . 0 0 "[ . 1]" 2
2 1 3 DG H1 1 21 DG H8 5.000 3.500 6.500 4.887 4.840 4.950 . 0 0 "[ . 1]" 2
3 1 4 DG H8 1 22 DG H1 5.000 3.500 6.500 5.427 5.330 5.475 . 0 0 "[ . 1]" 2
4 1 9 DG H8 1 17 DG H1 5.000 3.500 6.500 5.036 4.928 5.103 . 0 0 "[ . 1]" 2
5 1 14 DA H2 1 23 DG H1 5.000 3.500 6.500 4.025 3.930 4.134 . 0 0 "[ . 1]" 2
6 1 14 DA H8 1 23 DG H1 5.000 3.500 6.500 6.606 6.598 6.616 0.116 6 0 "[ . 1]" 2
7 1 17 DG H1 1 20 DA H2 5.000 3.500 6.500 3.784 3.720 3.895 . 0 0 "[ . 1]" 2
8 1 1 DT H6 1 9 DG H1 5.000 3.500 6.500 5.950 5.598 6.204 . 0 0 "[ . 1]" 2
9 1 1 DT H4' 1 9 DG H1 5.000 3.500 6.500 5.533 5.138 5.879 . 0 0 "[ . 1]" 2
10 1 2 DA Q5' 1 9 DG H1 5.000 3.500 6.500 3.986 3.702 4.404 . 0 0 "[ . 1]" 2
11 1 9 DG H1 1 20 DA H2 5.000 3.500 6.500 5.351 4.876 5.747 . 0 0 "[ . 1]" 2
12 1 3 DG H1 1 20 DA H2 5.000 3.500 6.500 5.438 5.145 5.637 . 0 0 "[ . 1]" 2
13 1 2 DA H4' 1 3 DG H1 5.000 3.500 6.500 5.139 5.032 5.219 . 0 0 "[ . 1]" 2
14 1 1 DT H1' 1 3 DG H1 5.500 3.900 7.100 6.380 6.100 6.623 . 0 0 "[ . 1]" 2
15 1 20 DA H8 1 21 DG H1 5.000 3.500 6.500 6.396 6.313 6.519 0.019 6 0 "[ . 1]" 2
16 1 20 DA H4' 1 21 DG H1 5.000 3.500 6.500 6.536 6.503 6.549 0.049 3 0 "[ . 1]" 2
17 1 20 DA Q2' 1 21 DG H1 5.000 3.500 6.500 4.687 4.512 4.834 . 0 0 "[ . 1]" 2
18 1 20 DA H3' 1 21 DG H1 5.500 3.900 7.100 6.961 6.850 7.057 . 0 0 "[ . 1]" 2
19 1 5 DG H8 1 23 DG H1 4.000 2.800 5.200 5.209 5.202 5.215 0.015 3 0 "[ . 1]" 2
20 1 16 DG H1 1 22 DG H8 4.000 2.800 5.200 4.894 4.854 4.948 . 0 0 "[ . 1]" 2
21 1 17 DG H8 1 21 DG H1 4.000 2.800 5.200 4.996 4.859 5.174 . 0 0 "[ . 1]" 2
22 1 4 DG H1 1 10 DG H8 4.000 2.800 5.200 4.851 4.787 4.938 . 0 0 "[ . 1]" 2
23 1 11 DG H1 1 15 DG H8 4.000 2.800 5.200 5.110 5.009 5.206 0.006 4 0 "[ . 1]" 2
24 1 2 DA H1' 1 3 DG H1 4.000 2.800 5.200 4.599 4.474 4.749 . 0 0 "[ . 1]" 2
25 1 2 DA H2 1 3 DG H1 4.000 2.800 5.200 5.254 5.225 5.267 0.067 9 0 "[ . 1]" 2
26 1 14 DA H2 1 15 DG H1 4.000 2.800 5.200 5.208 5.203 5.217 0.017 6 0 "[ . 1]" 2
27 1 2 DA H8 1 3 DG H1 4.000 2.800 5.200 5.006 4.942 5.132 . 0 0 "[ . 1]" 2
28 1 15 DG H1 1 23 DG H8 4.000 2.800 5.200 5.074 4.955 5.169 . 0 0 "[ . 1]" 2
29 1 5 DG H1 1 11 DG H8 4.000 2.800 5.200 5.146 5.077 5.202 0.002 3 0 "[ . 1]" 2
30 1 14 DA H1' 1 15 DG H1 3.000 2.100 3.900 2.886 2.860 2.921 . 0 0 "[ . 1]" 2
31 1 1 DT H1' 1 9 DG H1 3.000 2.100 3.900 2.899 2.721 3.002 . 0 0 "[ . 1]" 2
32 1 20 DA H1' 1 21 DG H1 3.000 2.100 3.900 3.459 3.389 3.537 . 0 0 "[ . 1]" 2
stop_
save_
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