NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
386154 |
1lej   |
5370 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1lej
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 194
_Distance_constraint_stats_list.Viol_count 28
_Distance_constraint_stats_list.Viol_total 14.575
_Distance_constraint_stats_list.Viol_max 0.125
_Distance_constraint_stats_list.Viol_rms 0.0067
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0473
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 DC 0.064 0.064 7 0 "[ . 1 ]"
1 2 DC 0.000 0.000 . 0 "[ . 1 ]"
1 3 DA 0.000 0.000 . 0 "[ . 1 ]"
1 4 DA 0.000 0.000 . 0 "[ . 1 ]"
1 5 DA 0.000 0.000 . 0 "[ . 1 ]"
1 6 DG 0.000 0.000 . 0 "[ . 1 ]"
1 7 DA 0.000 0.000 . 0 "[ . 1 ]"
1 8 DG 0.000 0.000 . 0 "[ . 1 ]"
1 9 DA 0.000 0.000 . 0 "[ . 1 ]"
1 10 DA 0.000 0.000 . 0 "[ . 1 ]"
1 11 DG 0.220 0.125 3 0 "[ . 1 ]"
1 12 DC 0.000 0.000 . 0 "[ . 1 ]"
1 13 DG 0.000 0.000 . 0 "[ . 1 ]"
2 1 DC 0.280 0.091 8 0 "[ . 1 ]"
2 2 DG 0.254 0.103 10 0 "[ . 1 ]"
2 3 DC 0.000 0.000 . 0 "[ . 1 ]"
2 4 DT 0.343 0.072 4 0 "[ . 1 ]"
2 5 DT 0.000 0.000 . 0 "[ . 1 ]"
2 6 DC 0.000 0.000 . 0 "[ . 1 ]"
2 7 DT 0.000 0.000 . 0 "[ . 1 ]"
2 8 DC 0.000 0.000 . 0 "[ . 1 ]"
2 9 DT 0.000 0.000 . 0 "[ . 1 ]"
2 10 DT 0.000 0.000 . 0 "[ . 1 ]"
2 11 DT 0.000 0.000 . 0 "[ . 1 ]"
2 12 DG 0.055 0.040 9 0 "[ . 1 ]"
2 13 DG 0.111 0.083 2 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 DC H1' 1 1 DC H2' . . 4.250 3.044 3.008 3.072 . 0 0 "[ . 1 ]" 1
2 1 1 DC H1' 1 1 DC H2'' . . 2.800 2.391 2.291 2.472 . 0 0 "[ . 1 ]" 1
3 1 1 DC H1' 1 1 DC H4' . . 3.580 2.840 2.483 3.267 . 0 0 "[ . 1 ]" 1
4 1 1 DC H2' 1 1 DC H4' . . 4.380 3.832 3.776 3.899 . 0 0 "[ . 1 ]" 1
5 1 1 DC H2'' 1 1 DC H4' . . 5.500 3.851 3.378 4.050 . 0 0 "[ . 1 ]" 1
6 1 1 DC H2' 1 1 DC H6 . . 2.800 2.312 2.159 2.864 0.064 7 0 "[ . 1 ]" 1
7 1 1 DC H2'' 1 1 DC H6 . . 4.780 3.333 2.510 4.130 . 0 0 "[ . 1 ]" 1
8 1 2 DC H2' 1 2 DC H6 . . 2.750 2.260 2.045 2.742 . 0 0 "[ . 1 ]" 1
9 1 2 DC H1' 1 2 DC H2'' . . 2.870 2.381 2.313 2.477 . 0 0 "[ . 1 ]" 1
10 1 2 DC H2' 1 2 DC H4' . . 4.360 3.816 3.731 3.896 . 0 0 "[ . 1 ]" 1
11 1 2 DC H2'' 1 2 DC H4' . . 5.500 4.015 3.801 4.093 . 0 0 "[ . 1 ]" 1
12 1 2 DC H1' 1 2 DC H6 . . 4.480 3.733 3.632 3.774 . 0 0 "[ . 1 ]" 1
13 1 3 DA H1' 1 3 DA H3' . . 5.570 3.849 3.652 3.998 . 0 0 "[ . 1 ]" 1
14 1 3 DA H1' 1 3 DA H4' . . 5.500 3.309 2.944 3.700 . 0 0 "[ . 1 ]" 1
15 1 3 DA H1' 1 3 DA H8 . . 4.290 3.891 3.765 3.940 . 0 0 "[ . 1 ]" 1
16 1 3 DA H3' 1 3 DA H5' . . 5.500 3.688 3.655 3.740 . 0 0 "[ . 1 ]" 1
17 1 3 DA H3' 1 3 DA H5'' . . 5.500 2.646 2.551 2.770 . 0 0 "[ . 1 ]" 1
18 1 3 DA H3' 1 3 DA H8 . . 4.960 4.331 3.862 4.782 . 0 0 "[ . 1 ]" 1
19 1 3 DA H3' 1 3 DA H4' . . 3.300 2.770 2.715 2.856 . 0 0 "[ . 1 ]" 1
20 1 3 DA H2' 1 3 DA H8 . . 5.500 2.291 2.181 2.379 . 0 0 "[ . 1 ]" 1
21 1 3 DA H2'' 1 3 DA H8 . . 5.500 3.584 3.030 3.869 . 0 0 "[ . 1 ]" 1
22 1 4 DA H1' 1 4 DA H3' . . 4.880 3.751 3.638 3.920 . 0 0 "[ . 1 ]" 1
23 1 4 DA H3' 1 4 DA H8 . . 5.040 4.560 4.195 4.779 . 0 0 "[ . 1 ]" 1
24 1 4 DA H1' 1 4 DA H4' . . 4.180 3.170 2.938 3.581 . 0 0 "[ . 1 ]" 1
25 1 4 DA H3' 1 4 DA H4' . . 3.220 2.785 2.713 2.827 . 0 0 "[ . 1 ]" 1
26 1 4 DA H1' 1 4 DA H8 . . 4.230 3.891 3.836 3.953 . 0 0 "[ . 1 ]" 1
27 1 4 DA H2' 1 4 DA H8 . . 5.500 2.359 2.191 2.766 . 0 0 "[ . 1 ]" 1
28 1 4 DA H2'' 1 4 DA H8 . . 5.500 3.557 3.264 4.192 . 0 0 "[ . 1 ]" 1
29 1 4 DA H3' 1 4 DA Q5' . . 4.270 2.443 2.243 2.604 . 0 0 "[ . 1 ]" 1
30 1 5 DA H1' 1 5 DA H2 . . 4.830 4.460 4.414 4.515 . 0 0 "[ . 1 ]" 1
31 1 5 DA H3' 1 5 DA H5' . . 5.500 3.062 2.257 3.721 . 0 0 "[ . 1 ]" 1
32 1 5 DA H3' 1 5 DA H5'' . . 5.500 2.697 2.518 2.872 . 0 0 "[ . 1 ]" 1
33 1 5 DA H1' 1 5 DA H4' . . 3.650 3.361 3.027 3.561 . 0 0 "[ . 1 ]" 1
34 1 5 DA H1' 1 5 DA H8 . . 4.350 3.927 3.900 3.943 . 0 0 "[ . 1 ]" 1
35 1 5 DA H2' 1 5 DA H8 . . 5.500 2.402 2.272 2.617 . 0 0 "[ . 1 ]" 1
36 1 5 DA H2'' 1 5 DA H8 . . 5.500 3.818 3.598 4.010 . 0 0 "[ . 1 ]" 1
37 1 6 DG H1' 1 6 DG H2' . . 4.200 3.058 3.040 3.096 . 0 0 "[ . 1 ]" 1
38 1 6 DG H1' 1 6 DG H2'' . . 3.060 2.406 2.351 2.480 . 0 0 "[ . 1 ]" 1
39 1 6 DG H1' 1 6 DG H4' . . 4.180 2.989 2.778 3.118 . 0 0 "[ . 1 ]" 1
40 1 6 DG H1' 1 6 DG H8 . . 5.760 3.887 3.813 3.926 . 0 0 "[ . 1 ]" 1
41 1 6 DG H2' 1 6 DG H8 . . 5.500 2.489 2.281 3.178 . 0 0 "[ . 1 ]" 1
42 1 7 DA H1' 1 7 DA H2' . . 3.530 3.054 3.029 3.088 . 0 0 "[ . 1 ]" 1
43 1 7 DA H1' 1 7 DA H4' . . 5.500 2.975 2.637 3.225 . 0 0 "[ . 1 ]" 1
44 1 7 DA H1' 1 7 DA H8 . . 5.670 3.904 3.874 3.942 . 0 0 "[ . 1 ]" 1
45 1 7 DA H2' 1 7 DA H8 . . 3.380 2.421 2.301 2.929 . 0 0 "[ . 1 ]" 1
46 1 7 DA H2'' 1 7 DA H8 . . 4.570 3.788 3.566 4.267 . 0 0 "[ . 1 ]" 1
47 1 7 DA H2' 1 7 DA H4' . . 5.850 3.806 3.769 3.850 . 0 0 "[ . 1 ]" 1
48 1 7 DA H2'' 1 7 DA H4' . . 4.390 3.923 3.716 4.067 . 0 0 "[ . 1 ]" 1
49 1 8 DG H2'' 1 8 DG H3' . . 4.100 2.708 2.680 2.745 . 0 0 "[ . 1 ]" 1
50 1 8 DG H3' 1 8 DG Q5' . . 5.500 2.520 2.223 2.669 . 0 0 "[ . 1 ]" 1
51 1 8 DG H1' 1 8 DG H8 . . 5.830 3.892 3.844 3.925 . 0 0 "[ . 1 ]" 1
52 1 8 DG H2' 1 8 DG H8 . . 5.500 2.333 2.256 2.455 . 0 0 "[ . 1 ]" 1
53 1 8 DG H2'' 1 8 DG H8 . . 5.500 3.550 3.230 3.858 . 0 0 "[ . 1 ]" 1
54 1 9 DA H1' 1 9 DA H4' . . 4.170 3.328 3.044 3.502 . 0 0 "[ . 1 ]" 1
55 1 9 DA H2'' 1 9 DA H3' . . 3.600 2.756 2.674 3.028 . 0 0 "[ . 1 ]" 1
56 1 9 DA H1' 1 9 DA H3' . . 4.220 3.862 3.679 3.922 . 0 0 "[ . 1 ]" 1
57 1 9 DA H3' 1 9 DA H4' . . 4.130 2.800 2.740 3.039 . 0 0 "[ . 1 ]" 1
58 1 9 DA H1' 1 9 DA H8 . . 5.500 3.889 3.688 3.932 . 0 0 "[ . 1 ]" 1
59 1 9 DA H2' 1 9 DA H8 . . 5.500 2.658 2.257 4.167 . 0 0 "[ . 1 ]" 1
60 1 9 DA H4' 1 9 DA Q5' . . 3.370 2.281 2.176 2.455 . 0 0 "[ . 1 ]" 1
61 1 10 DA H1' 1 10 DA H2' . . 5.500 3.047 3.006 3.065 . 0 0 "[ . 1 ]" 1
62 1 10 DA H1' 1 10 DA H4' . . 3.620 3.097 2.713 3.433 . 0 0 "[ . 1 ]" 1
63 1 10 DA H1' 1 10 DA H2 . . 4.890 4.498 4.436 4.547 . 0 0 "[ . 1 ]" 1
64 1 10 DA H2' 1 10 DA H3' . . 3.050 2.345 2.219 2.433 . 0 0 "[ . 1 ]" 1
65 1 10 DA H1' 1 10 DA H2'' . . 2.950 2.383 2.285 2.424 . 0 0 "[ . 1 ]" 1
66 1 10 DA H1' 1 10 DA H3' . . 5.000 3.815 3.712 3.877 . 0 0 "[ . 1 ]" 1
67 1 10 DA H3' 1 10 DA H4' . . 3.420 2.824 2.726 3.035 . 0 0 "[ . 1 ]" 1
68 1 10 DA H3' 1 10 DA H5' . . 5.500 3.521 2.253 3.696 . 0 0 "[ . 1 ]" 1
69 1 10 DA H3' 1 10 DA H5'' . . 5.500 2.640 2.239 2.984 . 0 0 "[ . 1 ]" 1
70 1 10 DA H4' 1 10 DA Q5' . . 3.380 2.193 2.098 2.435 . 0 0 "[ . 1 ]" 1
71 1 10 DA H2' 1 10 DA H8 . . 2.930 2.314 2.263 2.487 . 0 0 "[ . 1 ]" 1
72 1 11 DG H1' 1 11 DG H4' . . 4.190 2.850 2.640 3.125 . 0 0 "[ . 1 ]" 1
73 1 11 DG H1' 1 11 DG H2' . . 3.570 3.035 2.992 3.073 . 0 0 "[ . 1 ]" 1
74 1 11 DG H2' 1 11 DG H4' . . 5.820 3.846 3.821 3.879 . 0 0 "[ . 1 ]" 1
75 1 11 DG H2' 1 11 DG H8 . . 3.180 2.756 2.366 3.305 0.125 3 0 "[ . 1 ]" 1
76 1 11 DG H2'' 1 11 DG H3' . . 4.540 2.820 2.737 2.930 . 0 0 "[ . 1 ]" 1
77 1 11 DG H2'' 1 11 DG H4' . . 4.390 3.683 3.381 3.941 . 0 0 "[ . 1 ]" 1
78 1 11 DG H3' 1 11 DG H4' . . 4.310 2.912 2.797 3.026 . 0 0 "[ . 1 ]" 1
79 1 11 DG H4' 1 11 DG Q5' . . 3.470 2.208 2.155 2.345 . 0 0 "[ . 1 ]" 1
80 1 11 DG H1' 1 11 DG H8 . . 4.680 3.883 3.757 3.924 . 0 0 "[ . 1 ]" 1
81 1 11 DG H2'' 1 11 DG H8 . . 5.500 4.120 3.769 4.555 . 0 0 "[ . 1 ]" 1
82 1 12 DC H2' 1 12 DC H3' . . 3.320 2.345 2.199 2.427 . 0 0 "[ . 1 ]" 1
83 1 12 DC H2' 1 12 DC H6 . . 3.120 2.318 2.195 2.528 . 0 0 "[ . 1 ]" 1
84 1 12 DC H2'' 1 12 DC H3' . . 3.670 2.733 2.690 2.867 . 0 0 "[ . 1 ]" 1
85 1 12 DC H1' 1 12 DC H4' . . 4.530 3.164 2.956 3.279 . 0 0 "[ . 1 ]" 1
86 1 12 DC H2' 1 12 DC H4' . . 4.400 3.818 3.748 3.966 . 0 0 "[ . 1 ]" 1
87 1 12 DC H3' 1 12 DC H4' . . 4.160 2.798 2.714 2.948 . 0 0 "[ . 1 ]" 1
88 1 13 DG H1' 1 13 DG H2'' . . 3.120 2.400 2.340 2.469 . 0 0 "[ . 1 ]" 1
89 1 13 DG H1' 1 13 DG H4' . . 5.500 3.107 2.796 3.567 . 0 0 "[ . 1 ]" 1
90 1 13 DG H1' 1 13 DG H8 . . 4.760 3.894 3.795 3.942 . 0 0 "[ . 1 ]" 1
91 1 13 DG H2'' 1 13 DG H8 . . 5.500 3.716 3.537 3.978 . 0 0 "[ . 1 ]" 1
92 1 13 DG H2' 1 13 DG H4' . . 5.500 3.803 3.670 3.880 . 0 0 "[ . 1 ]" 1
93 1 13 DG H2'' 1 13 DG H4' . . 4.670 3.603 2.474 4.097 . 0 0 "[ . 1 ]" 1
94 2 1 DC H1' 2 1 DC H2' . . 4.380 3.055 3.034 3.077 . 0 0 "[ . 1 ]" 1
95 2 1 DC H2' 2 1 DC H6 . . 2.860 2.260 2.096 2.884 0.024 9 0 "[ . 1 ]" 1
96 2 1 DC H1' 2 1 DC H2'' . . 2.830 2.439 2.401 2.479 . 0 0 "[ . 1 ]" 1
97 2 1 DC H2' 2 1 DC H3' . . 3.250 2.350 2.285 2.407 . 0 0 "[ . 1 ]" 1
98 2 1 DC H1' 2 1 DC H4' . . 3.500 2.737 2.503 2.965 . 0 0 "[ . 1 ]" 1
99 2 1 DC H2'' 2 1 DC H4' . . 4.260 3.917 3.823 4.028 . 0 0 "[ . 1 ]" 1
100 2 1 DC H1' 2 1 DC H6 . . 3.640 3.637 3.554 3.731 0.091 8 0 "[ . 1 ]" 1
101 2 2 DG H1' 2 2 DG H4' . . 3.640 3.285 2.819 3.577 . 0 0 "[ . 1 ]" 1
102 2 2 DG H1' 2 2 DG H2'' . . 2.890 2.388 2.334 2.480 . 0 0 "[ . 1 ]" 1
103 2 2 DG H3' 2 2 DG H4' . . 3.350 2.765 2.715 2.829 . 0 0 "[ . 1 ]" 1
104 2 2 DG H3' 2 2 DG H5' . . 5.500 3.320 2.319 3.740 . 0 0 "[ . 1 ]" 1
105 2 2 DG H3' 2 2 DG H5'' . . 5.500 2.747 2.556 2.939 . 0 0 "[ . 1 ]" 1
106 2 2 DG H3' 2 2 DG H8 . . 4.460 4.417 4.277 4.563 0.103 10 0 "[ . 1 ]" 1
107 2 2 DG H1' 2 2 DG H8 . . 4.430 3.886 3.769 3.929 . 0 0 "[ . 1 ]" 1
108 2 2 DG H2' 2 2 DG H8 . . 5.500 2.385 2.191 2.848 . 0 0 "[ . 1 ]" 1
109 2 2 DG H2'' 2 2 DG H8 . . 5.500 3.676 2.990 4.239 . 0 0 "[ . 1 ]" 1
110 2 2 DG H4' 2 2 DG Q5' . . 3.350 2.240 2.150 2.484 . 0 0 "[ . 1 ]" 1
111 2 3 DC H1' 2 3 DC H2' . . 3.470 3.027 2.950 3.049 . 0 0 "[ . 1 ]" 1
112 2 3 DC H1' 2 3 DC H3' . . 5.910 3.839 3.712 3.894 . 0 0 "[ . 1 ]" 1
113 2 3 DC H1' 2 3 DC H4' . . 4.110 2.974 2.602 3.318 . 0 0 "[ . 1 ]" 1
114 2 3 DC H1' 2 3 DC H6 . . 4.470 3.724 3.584 3.770 . 0 0 "[ . 1 ]" 1
115 2 3 DC H2' 2 3 DC H6 . . 5.500 2.537 2.209 3.366 . 0 0 "[ . 1 ]" 1
116 2 4 DT H1' 2 4 DT H4' . . 4.170 2.884 2.721 3.040 . 0 0 "[ . 1 ]" 1
117 2 4 DT H1' 2 4 DT H2' . . 3.640 3.055 3.038 3.067 . 0 0 "[ . 1 ]" 1
118 2 4 DT H1' 2 4 DT H2'' . . 2.960 2.396 2.356 2.441 . 0 0 "[ . 1 ]" 1
119 2 4 DT H2'' 2 4 DT H6 . . 3.580 3.582 3.304 3.652 0.072 4 0 "[ . 1 ]" 1
120 2 4 DT H1' 2 4 DT H3 . . 6.000 4.560 4.511 4.597 . 0 0 "[ . 1 ]" 1
121 2 4 DT H3' 2 4 DT H4' . . 4.460 2.869 2.817 2.947 . 0 0 "[ . 1 ]" 1
122 2 4 DT H1' 2 4 DT H6 . . 4.560 3.734 3.676 3.778 . 0 0 "[ . 1 ]" 1
123 2 4 DT H2' 2 4 DT H6 . . 5.500 2.176 2.110 2.254 . 0 0 "[ . 1 ]" 1
124 2 4 DT H4' 2 4 DT Q5' . . 3.450 2.228 2.165 2.415 . 0 0 "[ . 1 ]" 1
125 2 5 DT H1' 2 5 DT H2' . . 4.190 3.052 3.033 3.077 . 0 0 "[ . 1 ]" 1
126 2 5 DT H3' 2 5 DT H4' . . 5.090 2.846 2.784 2.960 . 0 0 "[ . 1 ]" 1
127 2 5 DT H1' 2 5 DT H6 . . 4.570 3.750 3.723 3.781 . 0 0 "[ . 1 ]" 1
128 2 5 DT H2' 2 5 DT H6 . . 5.500 2.206 2.107 2.341 . 0 0 "[ . 1 ]" 1
129 2 5 DT H2'' 2 5 DT H6 . . 5.500 3.645 3.494 3.755 . 0 0 "[ . 1 ]" 1
130 2 6 DC H1' 2 6 DC H4' . . 5.500 3.083 2.830 3.305 . 0 0 "[ . 1 ]" 1
131 2 6 DC H1' 2 6 DC H2' . . 3.510 3.049 3.035 3.064 . 0 0 "[ . 1 ]" 1
132 2 6 DC H3' 2 6 DC Q5' . . 4.680 2.541 2.493 2.579 . 0 0 "[ . 1 ]" 1
133 2 6 DC H1' 2 6 DC H6 . . 4.310 3.758 3.735 3.781 . 0 0 "[ . 1 ]" 1
134 2 6 DC H2' 2 6 DC H6 . . 5.500 2.129 2.081 2.185 . 0 0 "[ . 1 ]" 1
135 2 6 DC H2'' 2 6 DC H6 . . 5.500 3.521 3.239 3.669 . 0 0 "[ . 1 ]" 1
136 2 7 DT H1' 2 7 DT H4' . . 3.670 3.089 2.959 3.149 . 0 0 "[ . 1 ]" 1
137 2 7 DT H1' 2 7 DT H2' . . 3.270 3.052 3.019 3.079 . 0 0 "[ . 1 ]" 1
138 2 7 DT H1' 2 7 DT H3 . . 6.000 4.540 4.518 4.586 . 0 0 "[ . 1 ]" 1
139 2 7 DT H3' 2 7 DT H4' . . 5.830 2.840 2.805 2.981 . 0 0 "[ . 1 ]" 1
140 2 7 DT H1' 2 7 DT H6 . . 5.500 3.738 3.669 3.781 . 0 0 "[ . 1 ]" 1
141 2 7 DT H2' 2 7 DT H6 . . 5.500 2.291 2.079 2.835 . 0 0 "[ . 1 ]" 1
142 2 8 DC H1' 2 8 DC H2' . . 4.100 3.044 3.015 3.073 . 0 0 "[ . 1 ]" 1
143 2 8 DC H1' 2 8 DC H2'' . . 3.030 2.355 2.260 2.402 . 0 0 "[ . 1 ]" 1
144 2 8 DC H1' 2 8 DC H4' . . 3.540 3.021 2.562 3.269 . 0 0 "[ . 1 ]" 1
145 2 8 DC H1' 2 8 DC H6 . . 4.330 3.753 3.721 3.776 . 0 0 "[ . 1 ]" 1
146 2 8 DC H2' 2 8 DC H6 . . 5.500 2.390 2.158 2.632 . 0 0 "[ . 1 ]" 1
147 2 8 DC H2'' 2 8 DC H6 . . 5.500 3.799 3.596 4.006 . 0 0 "[ . 1 ]" 1
148 2 9 DT H1' 2 9 DT H4' . . 4.210 3.098 2.938 3.248 . 0 0 "[ . 1 ]" 1
149 2 9 DT H1' 2 9 DT H2' . . 3.480 3.038 3.010 3.063 . 0 0 "[ . 1 ]" 1
150 2 9 DT H1' 2 9 DT H2'' . . 3.040 2.366 2.328 2.416 . 0 0 "[ . 1 ]" 1
151 2 9 DT H1' 2 9 DT H3 . . 5.870 4.518 4.500 4.541 . 0 0 "[ . 1 ]" 1
152 2 9 DT H3' 2 9 DT H4' . . 5.050 2.821 2.796 2.842 . 0 0 "[ . 1 ]" 1
153 2 9 DT H1' 2 9 DT H6 . . 4.610 3.760 3.742 3.785 . 0 0 "[ . 1 ]" 1
154 2 9 DT H2' 2 9 DT H6 . . 5.500 2.226 2.139 2.309 . 0 0 "[ . 1 ]" 1
155 2 9 DT H2'' 2 9 DT H6 . . 5.500 3.686 3.573 3.786 . 0 0 "[ . 1 ]" 1
156 2 9 DT H4' 2 9 DT Q5' . . 3.450 2.177 2.156 2.197 . 0 0 "[ . 1 ]" 1
157 2 10 DT H1' 2 10 DT H4' . . 5.500 2.878 2.651 3.290 . 0 0 "[ . 1 ]" 1
158 2 10 DT H1' 2 10 DT H2' . . 3.540 3.021 2.911 3.066 . 0 0 "[ . 1 ]" 1
159 2 10 DT H1' 2 10 DT H2'' . . 2.940 2.333 2.205 2.402 . 0 0 "[ . 1 ]" 1
160 2 10 DT H2'' 2 10 DT H3' . . 4.160 2.854 2.738 2.999 . 0 0 "[ . 1 ]" 1
161 2 10 DT H1' 2 10 DT H3 . . 5.560 4.528 4.454 4.563 . 0 0 "[ . 1 ]" 1
162 2 10 DT H3' 2 10 DT H4' . . 4.380 2.923 2.788 3.012 . 0 0 "[ . 1 ]" 1
163 2 10 DT H3' 2 10 DT H5' . . 5.500 3.432 2.436 3.686 . 0 0 "[ . 1 ]" 1
164 2 10 DT H3' 2 10 DT H5'' . . 5.500 2.686 2.396 2.890 . 0 0 "[ . 1 ]" 1
165 2 10 DT H3' 2 10 DT Q5' . . 4.870 2.569 2.172 2.784 . 0 0 "[ . 1 ]" 1
166 2 10 DT H4' 2 10 DT Q5' . . 3.400 2.223 2.158 2.383 . 0 0 "[ . 1 ]" 1
167 2 10 DT H1' 2 10 DT H6 . . 4.500 3.730 3.711 3.761 . 0 0 "[ . 1 ]" 1
168 2 10 DT H2' 2 10 DT H6 . . 5.500 2.433 2.182 2.835 . 0 0 "[ . 1 ]" 1
169 2 11 DT H1' 2 11 DT H2' . . 4.160 3.037 2.967 3.063 . 0 0 "[ . 1 ]" 1
170 2 11 DT H1' 2 11 DT H2'' . . 2.870 2.360 2.220 2.418 . 0 0 "[ . 1 ]" 1
171 2 11 DT H1' 2 11 DT H4' . . 3.460 3.046 2.778 3.355 . 0 0 "[ . 1 ]" 1
172 2 11 DT H2' 2 11 DT H4' . . 5.500 3.841 3.772 3.930 . 0 0 "[ . 1 ]" 1
173 2 11 DT H2'' 2 11 DT H4' . . 5.500 3.918 3.273 4.122 . 0 0 "[ . 1 ]" 1
174 2 11 DT H3' 2 11 DT H4' . . 4.110 2.840 2.741 3.016 . 0 0 "[ . 1 ]" 1
175 2 11 DT H1' 2 11 DT H6 . . 4.240 3.752 3.719 3.785 . 0 0 "[ . 1 ]" 1
176 2 11 DT H2' 2 11 DT H6 . . 5.500 2.241 2.127 2.551 . 0 0 "[ . 1 ]" 1
177 2 11 DT H2'' 2 11 DT H6 . . 5.500 3.642 3.336 3.966 . 0 0 "[ . 1 ]" 1
178 2 11 DT H3' 2 11 DT Q5' . . 4.950 2.487 2.151 2.837 . 0 0 "[ . 1 ]" 1
179 2 12 DG H1' 2 12 DG H3' . . 4.360 3.727 3.650 3.851 . 0 0 "[ . 1 ]" 1
180 2 12 DG H1' 2 12 DG H4' . . 5.500 3.099 2.852 3.304 . 0 0 "[ . 1 ]" 1
181 2 12 DG H1' 2 12 DG H8 . . 4.120 3.889 3.858 3.921 . 0 0 "[ . 1 ]" 1
182 2 12 DG H3' 2 12 DG H5' . . 5.500 3.092 2.236 3.705 . 0 0 "[ . 1 ]" 1
183 2 12 DG H3' 2 12 DG H5'' . . 5.500 2.729 2.558 2.835 . 0 0 "[ . 1 ]" 1
184 2 12 DG H3' 2 12 DG H8 . . 4.760 4.662 4.393 4.800 0.040 9 0 "[ . 1 ]" 1
185 2 12 DG H3' 2 12 DG H4' . . 3.330 2.804 2.765 2.879 . 0 0 "[ . 1 ]" 1
186 2 12 DG H2' 2 12 DG H8 . . 5.500 2.495 2.189 2.967 . 0 0 "[ . 1 ]" 1
187 2 12 DG H2'' 2 12 DG H8 . . 5.500 3.676 3.312 4.278 . 0 0 "[ . 1 ]" 1
188 2 13 DG H1' 2 13 DG H2'' . . 3.140 2.355 2.323 2.421 . 0 0 "[ . 1 ]" 1
189 2 13 DG H1' 2 13 DG H3' . . 5.600 3.863 3.731 3.982 . 0 0 "[ . 1 ]" 1
190 2 13 DG H1' 2 13 DG H4' . . 5.500 3.458 3.016 3.815 . 0 0 "[ . 1 ]" 1
191 2 13 DG H1' 2 13 DG H8 . . 4.280 3.882 3.790 3.959 . 0 0 "[ . 1 ]" 1
192 2 13 DG H2' 2 13 DG H8 . . 3.280 2.819 2.281 3.363 0.083 2 0 "[ . 1 ]" 1
193 2 13 DG H2' 2 13 DG H4' . . 5.500 3.843 3.596 4.027 . 0 0 "[ . 1 ]" 1
194 2 13 DG H2'' 2 13 DG H4' . . 5.500 3.605 2.386 4.157 . 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 15
_Distance_constraint_stats_list.Viol_count 21
_Distance_constraint_stats_list.Viol_total 6.545
_Distance_constraint_stats_list.Viol_max 0.083
_Distance_constraint_stats_list.Viol_rms 0.0124
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0036
_Distance_constraint_stats_list.Viol_average_violations_only 0.0283
_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 9 DA 0.000 0.000 . 0 "[ . 1 ]"
1 10 DA 0.117 0.041 8 0 "[ . 1 ]"
1 11 DG 0.122 0.083 11 0 "[ . 1 ]"
1 12 DC 0.259 0.072 11 0 "[ . 1 ]"
2 4 DT 0.000 0.000 . 0 "[ . 1 ]"
2 5 DT 0.097 0.057 1 0 "[ . 1 ]"
2 6 DC 0.000 0.000 . 0 "[ . 1 ]"
3 1 P11 0.595 0.083 11 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 9 DA H2 3 1 P11 HN4 . . 4.130 3.128 2.741 3.418 . 0 0 "[ . 1 ]" 2
2 1 10 DA H1' 3 1 P11 HN4 . . 4.880 3.603 3.257 3.902 . 0 0 "[ . 1 ]" 2
3 1 10 DA H2 3 1 P11 HN4 . . 6.000 2.683 2.520 2.886 . 0 0 "[ . 1 ]" 2
4 1 11 DG H4' 3 1 P11 HN4 . . 4.700 4.017 3.714 4.310 . 0 0 "[ . 1 ]" 2
5 2 5 DT H1' 3 1 P11 HN4 . . 4.360 3.631 3.217 4.063 . 0 0 "[ . 1 ]" 2
6 2 6 DC H1' 3 1 P11 HN4 . . 6.000 4.511 4.166 4.715 . 0 0 "[ . 1 ]" 2
7 1 9 DA H2 3 1 P11 H8 . . 4.680 4.502 4.317 4.636 . 0 0 "[ . 1 ]" 2
8 1 10 DA H2 3 1 P11 H8 . . 2.070 2.067 2.028 2.111 0.041 8 0 "[ . 1 ]" 2
9 1 11 DG H1' 3 1 P11 H8 . . 3.260 3.059 2.732 3.343 0.083 11 0 "[ . 1 ]" 2
10 1 11 DG H4' 3 1 P11 H8 . . 4.690 4.202 3.541 4.676 . 0 0 "[ . 1 ]" 2
11 2 4 DT H3 3 1 P11 H8 . . 5.070 4.245 4.045 4.454 . 0 0 "[ . 1 ]" 2
12 2 5 DT H1' 3 1 P11 H8 . . 3.080 2.912 2.662 3.057 . 0 0 "[ . 1 ]" 2
13 1 12 DC H4' 3 1 P11 H10 . . 3.240 3.238 3.121 3.312 0.072 11 0 "[ . 1 ]" 2
14 1 12 DC Q5' 3 1 P11 H10 . . 3.250 2.524 2.310 2.749 . 0 0 "[ . 1 ]" 2
15 2 5 DT H4' 3 1 P11 H10 . . 3.050 3.034 2.920 3.107 0.057 1 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 158
_Distance_constraint_stats_list.Viol_count 115
_Distance_constraint_stats_list.Viol_total 325.572
_Distance_constraint_stats_list.Viol_max 1.977
_Distance_constraint_stats_list.Viol_rms 0.1130
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0170
_Distance_constraint_stats_list.Viol_average_violations_only 0.2574
_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 DC 3.569 1.444 7 2 "[ - . + 1 ]"
1 2 DC 3.569 1.444 7 2 "[ - . + 1 ]"
1 3 DA 0.000 0.000 . 0 "[ . 1 ]"
1 4 DA 0.264 0.054 7 0 "[ . 1 ]"
1 5 DA 2.693 0.531 7 1 "[ . + 1 ]"
1 6 DG 8.514 1.129 7 2 "[ *. + 1 ]"
1 7 DA 6.085 1.129 7 2 "[ *. + 1 ]"
1 8 DG 0.000 0.000 . 0 "[ . 1 ]"
1 9 DA 1.108 0.369 10 0 "[ . 1 ]"
1 10 DA 3.689 1.668 2 2 "[ +- . 1 ]"
1 11 DG 8.700 1.668 2 5 "[ +**. * - ]"
1 12 DC 6.028 0.868 7 3 "[ *. + - ]"
1 13 DG 0.874 0.305 3 0 "[ . 1 ]"
2 1 DC 5.399 1.977 9 3 "[ . *-+1 ]"
2 2 DG 5.494 1.977 9 3 "[ . *-+1 ]"
2 3 DC 0.379 0.076 8 0 "[ . 1 ]"
2 4 DT 0.284 0.076 8 0 "[ . 1 ]"
2 5 DT 0.000 0.000 . 0 "[ . 1 ]"
2 6 DC 0.993 0.369 10 0 "[ . 1 ]"
2 7 DT 0.028 0.028 9 0 "[ . 1 ]"
2 8 DC 0.349 0.062 1 0 "[ . 1 ]"
2 9 DT 0.628 0.062 1 0 "[ . 1 ]"
2 10 DT 0.368 0.074 11 0 "[ . 1 ]"
2 11 DT 0.102 0.074 11 0 "[ . 1 ]"
2 12 DG 0.044 0.031 9 0 "[ . 1 ]"
2 13 DG 0.031 0.031 9 0 "[ . 1 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 DC H6 1 2 DC H5 . . 5.500 3.846 3.408 4.361 . 0 0 "[ . 1 ]" 3
2 1 1 DC H2'' 1 2 DC H6 . . 5.500 2.864 2.237 3.552 . 0 0 "[ . 1 ]" 3
3 1 1 DC H1' 1 2 DC H6 . . 4.130 3.949 2.672 5.574 1.444 7 2 "[ - . + 1 ]" 3
4 1 1 DC H2' 1 2 DC H6 . . 4.870 3.786 2.740 5.053 0.183 10 0 "[ . 1 ]" 3
5 1 2 DC H2' 1 3 DA H8 . . 5.500 3.595 2.670 4.207 . 0 0 "[ . 1 ]" 3
6 1 2 DC H2'' 1 3 DA H8 . . 5.500 2.384 2.160 2.652 . 0 0 "[ . 1 ]" 3
7 1 2 DC H1' 1 3 DA H8 . . 5.500 3.772 3.045 4.845 . 0 0 "[ . 1 ]" 3
8 1 3 DA H2 1 4 DA H2 . . 5.500 3.831 3.500 4.841 . 0 0 "[ . 1 ]" 3
9 1 3 DA H2 2 12 DG H1' . . 6.000 4.317 3.484 4.801 . 0 0 "[ . 1 ]" 3
10 1 3 DA H1' 1 4 DA H8 . . 4.250 3.703 3.055 4.010 . 0 0 "[ . 1 ]" 3
11 1 3 DA H2' 1 4 DA H8 . . 5.500 3.630 3.060 4.499 . 0 0 "[ . 1 ]" 3
12 1 3 DA H2'' 1 4 DA H8 . . 5.500 2.406 2.248 2.857 . 0 0 "[ . 1 ]" 3
13 1 4 DA H2 1 5 DA H2 . . 3.620 3.616 3.365 3.674 0.054 7 0 "[ . 1 ]" 3
14 1 4 DA H2 2 11 DT H1' . . 5.500 4.371 4.049 4.830 . 0 0 "[ . 1 ]" 3
15 1 4 DA H1' 1 5 DA H8 . . 4.130 3.356 2.879 4.140 0.010 5 0 "[ . 1 ]" 3
16 1 4 DA H2' 1 5 DA H8 . . 5.500 3.988 2.785 4.450 . 0 0 "[ . 1 ]" 3
17 1 4 DA H2'' 1 5 DA H8 . . 5.500 2.431 2.173 2.713 . 0 0 "[ . 1 ]" 3
18 1 5 DA H2 2 10 DT H1' . . 4.240 3.795 3.504 3.996 . 0 0 "[ . 1 ]" 3
19 1 5 DA H2 2 10 DT H3 . . 4.880 3.440 3.225 3.611 . 0 0 "[ . 1 ]" 3
20 1 5 DA H2 1 6 DG H1 . . 4.660 4.872 4.565 5.191 0.531 7 1 "[ . + 1 ]" 3
21 1 5 DA H2' 1 6 DG H8 . . 4.050 3.471 3.165 3.593 . 0 0 "[ . 1 ]" 3
22 1 5 DA H2'' 1 6 DG H8 . . 6.000 2.196 2.063 2.588 . 0 0 "[ . 1 ]" 3
23 1 5 DA H1' 1 6 DG H8 . . 5.500 3.334 3.129 3.505 . 0 0 "[ . 1 ]" 3
24 1 6 DG H1 1 7 DA H2 . . 4.680 3.604 3.465 3.783 . 0 0 "[ . 1 ]" 3
25 1 6 DG H1 2 8 DC H42 . . 5.500 3.989 3.923 4.055 . 0 0 "[ . 1 ]" 3
26 1 6 DG H1 2 8 DC H41 . . 6.000 2.445 2.374 2.510 . 0 0 "[ . 1 ]" 3
27 1 6 DG H2'' 1 7 DA H8 . . 6.000 2.264 2.105 2.453 . 0 0 "[ . 1 ]" 3
28 1 6 DG H2' 1 7 DA H8 . . 3.440 3.294 2.615 3.730 0.290 3 0 "[ . 1 ]" 3
29 1 6 DG H1' 1 7 DA H8 . . 3.640 3.954 3.611 4.666 1.026 4 2 "[ +. - 1 ]" 3
30 1 6 DG H1' 1 7 DA Q5' . . 3.150 3.200 2.902 4.279 1.129 7 1 "[ . + 1 ]" 3
31 1 7 DA H1' 1 8 DG Q5' . . 5.500 3.115 2.782 4.053 . 0 0 "[ . 1 ]" 3
32 1 7 DA H2 1 8 DG H1' . . 4.880 4.584 4.438 4.799 . 0 0 "[ . 1 ]" 3
33 1 7 DA H2 2 8 DC H1' . . 4.880 4.057 3.766 4.255 . 0 0 "[ . 1 ]" 3
34 1 7 DA H2' 1 8 DG H8 . . 4.440 3.466 2.524 3.989 . 0 0 "[ . 1 ]" 3
35 1 7 DA H2'' 1 8 DG H8 . . 5.500 2.330 2.210 2.495 . 0 0 "[ . 1 ]" 3
36 1 8 DG H1 2 6 DC Q4 . . 3.180 2.385 2.303 2.443 . 0 0 "[ . 1 ]" 3
37 1 8 DG H1 2 6 DC H5 . . 6.000 4.989 4.954 5.023 . 0 0 "[ . 1 ]" 3
38 1 8 DG H1 1 9 DA H2 . . 5.500 3.720 3.423 3.994 . 0 0 "[ . 1 ]" 3
39 1 8 DG H2' 1 9 DA H8 . . 5.500 4.106 3.984 4.181 . 0 0 "[ . 1 ]" 3
40 1 8 DG H2'' 1 9 DA H8 . . 4.900 2.378 2.248 2.482 . 0 0 "[ . 1 ]" 3
41 1 8 DG H1' 1 9 DA H8 . . 5.530 3.020 2.642 3.475 . 0 0 "[ . 1 ]" 3
42 1 9 DA H2 1 10 DA H2 . . 3.500 3.477 3.378 3.559 0.059 5 0 "[ . 1 ]" 3
43 1 9 DA H2 1 10 DA H1' . . 5.540 4.596 4.304 4.981 . 0 0 "[ . 1 ]" 3
44 1 9 DA H2 2 6 DC H1' . . 4.240 4.300 4.108 4.609 0.369 10 0 "[ . 1 ]" 3
45 1 9 DA H1' 1 10 DA H8 . . 5.500 4.013 2.811 5.387 . 0 0 "[ . 1 ]" 3
46 1 9 DA H2' 1 10 DA H8 . . 5.500 3.350 2.683 4.096 . 0 0 "[ . 1 ]" 3
47 1 9 DA H1' 1 10 DA Q5' . . 4.920 3.254 2.555 4.741 . 0 0 "[ . 1 ]" 3
48 1 10 DA H1' 1 11 DG Q5' . . 3.090 3.195 2.497 4.758 1.668 2 2 "[ +- . 1 ]" 3
49 1 10 DA H2 1 11 DG H1' . . 4.530 3.744 3.454 4.262 . 0 0 "[ . 1 ]" 3
50 1 10 DA H2'' 1 11 DG H8 . . 5.500 2.231 2.082 2.624 . 0 0 "[ . 1 ]" 3
51 1 10 DA H2' 1 11 DG H8 . . 5.500 3.483 2.793 3.632 . 0 0 "[ . 1 ]" 3
52 1 10 DA H1' 1 11 DG H8 . . 3.530 3.304 3.063 3.720 0.190 1 0 "[ . 1 ]" 3
53 1 11 DG H1 1 12 DC H41 . . 3.430 3.899 3.577 4.298 0.868 7 3 "[ *. + - ]" 3
54 1 11 DG H1 2 3 DC H42 . . 4.670 3.826 3.769 3.889 . 0 0 "[ . 1 ]" 3
55 1 11 DG H1 2 3 DC H41 . . 3.240 2.280 2.225 2.338 . 0 0 "[ . 1 ]" 3
56 1 11 DG H2'' 1 12 DC H6 . . 3.320 2.183 2.028 2.514 . 0 0 "[ . 1 ]" 3
57 1 11 DG H2' 1 12 DC H6 . . 5.660 3.252 2.533 3.561 . 0 0 "[ . 1 ]" 3
58 1 11 DG H1' 1 12 DC H6 . . 6.000 3.885 3.366 4.666 . 0 0 "[ . 1 ]" 3
59 1 12 DC H42 2 2 DG H1 . . 5.530 4.117 4.015 4.171 . 0 0 "[ . 1 ]" 3
60 1 12 DC H5 2 2 DG H1 . . 5.400 5.096 5.016 5.149 . 0 0 "[ . 1 ]" 3
61 1 12 DC H2' 1 13 DG H8 . . 3.250 3.163 2.661 3.555 0.305 3 0 "[ . 1 ]" 3
62 1 12 DC H2'' 1 13 DG H8 . . 3.490 2.368 2.076 2.791 . 0 0 "[ . 1 ]" 3
63 1 11 DG H1 2 2 DG H1 . . 4.680 3.287 3.164 3.447 . 0 0 "[ . 1 ]" 3
64 1 12 DC H41 2 2 DG H1 . . 5.780 2.592 2.504 2.640 . 0 0 "[ . 1 ]" 3
65 2 1 DC H42 2 2 DG H1 . . 6.000 5.512 4.898 6.016 0.016 5 0 "[ . 1 ]" 3
66 2 1 DC H2'' 2 2 DG H8 . . 4.120 2.733 2.272 3.151 . 0 0 "[ . 1 ]" 3
67 2 1 DC H2' 2 2 DG H8 . . 4.150 4.006 2.395 4.539 0.389 3 0 "[ . 1 ]" 3
68 2 1 DC H1' 2 2 DG H8 . . 3.260 3.211 2.587 5.237 1.977 9 3 "[ . *-+1 ]" 3
69 2 2 DG H8 2 3 DC H5 . . 5.500 3.888 3.473 4.444 . 0 0 "[ . 1 ]" 3
70 2 2 DG H2'' 2 3 DC H5 . . 3.590 3.102 2.288 3.644 0.054 1 0 "[ . 1 ]" 3
71 2 2 DG H1' 2 3 DC H6 . . 4.250 3.374 2.835 4.233 . 0 0 "[ . 1 ]" 3
72 2 3 DC H1' 2 4 DT Q5' . . 5.500 3.401 2.847 4.235 . 0 0 "[ . 1 ]" 3
73 2 3 DC H5 2 4 DT M7 . . 4.800 3.438 2.957 4.236 . 0 0 "[ . 1 ]" 3
74 2 3 DC H6 2 4 DT M7 . . 4.900 3.068 2.862 3.659 . 0 0 "[ . 1 ]" 3
75 1 10 DA H2 2 4 DT H3 . . 3.580 2.587 2.482 2.693 . 0 0 "[ . 1 ]" 3
76 1 11 DG H1 2 4 DT H3 . . 4.660 3.394 3.247 3.548 . 0 0 "[ . 1 ]" 3
77 2 3 DC H2'' 2 4 DT H6 . . 3.250 2.336 2.146 2.679 . 0 0 "[ . 1 ]" 3
78 2 3 DC H2' 2 4 DT H6 . . 3.420 3.245 2.677 3.493 0.073 11 0 "[ . 1 ]" 3
79 2 3 DC H1' 2 4 DT H6 . . 4.440 4.075 3.603 4.516 0.076 8 0 "[ . 1 ]" 3
80 2 3 DC H2' 2 4 DT M7 . . 3.600 2.398 2.119 2.871 . 0 0 "[ . 1 ]" 3
81 2 3 DC H1' 2 4 DT M7 . . 4.950 4.212 3.898 4.510 . 0 0 "[ . 1 ]" 3
82 2 4 DT H6 2 5 DT M7 . . 4.240 2.832 2.572 3.371 . 0 0 "[ . 1 ]" 3
83 1 8 DG H1 2 5 DT H3 . . 5.170 3.545 3.432 3.676 . 0 0 "[ . 1 ]" 3
84 1 9 DA H2 2 5 DT H3 . . 4.610 2.569 2.435 2.715 . 0 0 "[ . 1 ]" 3
85 1 10 DA H2 2 5 DT H1' . . 6.220 4.192 4.106 4.287 . 0 0 "[ . 1 ]" 3
86 1 10 DA H2 2 5 DT H3 . . 4.400 3.147 3.055 3.381 . 0 0 "[ . 1 ]" 3
87 2 4 DT H1' 2 5 DT H6 . . 4.580 3.774 3.337 3.956 . 0 0 "[ . 1 ]" 3
88 2 4 DT H2' 2 5 DT H6 . . 5.500 3.683 3.336 4.002 . 0 0 "[ . 1 ]" 3
89 2 4 DT H2'' 2 5 DT H6 . . 5.500 2.264 2.185 2.398 . 0 0 "[ . 1 ]" 3
90 2 4 DT H2' 2 5 DT M7 . . 5.500 2.447 2.264 2.836 . 0 0 "[ . 1 ]" 3
91 2 4 DT H1' 2 5 DT M7 . . 5.740 4.043 3.795 4.279 . 0 0 "[ . 1 ]" 3
92 2 4 DT H1' 2 5 DT Q5' . . 5.880 3.078 2.846 3.445 . 0 0 "[ . 1 ]" 3
93 2 5 DT H3 2 6 DC Q4 . . 5.280 3.843 3.609 4.126 . 0 0 "[ . 1 ]" 3
94 2 5 DT H2'' 2 6 DC H5 . . 3.620 3.232 2.538 3.607 . 0 0 "[ . 1 ]" 3
95 2 5 DT M7 2 6 DC Q4 . . 4.400 2.524 2.327 2.749 . 0 0 "[ . 1 ]" 3
96 2 5 DT H6 2 6 DC H5 . . 4.570 3.666 3.513 3.979 . 0 0 "[ . 1 ]" 3
97 2 5 DT M7 2 6 DC H5 . . 4.950 3.941 3.632 4.266 . 0 0 "[ . 1 ]" 3
98 2 5 DT H2' 2 6 DC H5 . . 5.500 3.021 2.722 3.145 . 0 0 "[ . 1 ]" 3
99 2 5 DT H1' 2 6 DC H6 . . 4.500 3.999 3.460 4.353 . 0 0 "[ . 1 ]" 3
100 2 5 DT H2' 2 6 DC H6 . . 5.500 3.311 2.962 3.857 . 0 0 "[ . 1 ]" 3
101 2 5 DT H2'' 2 6 DC H6 . . 5.500 2.195 2.130 2.281 . 0 0 "[ . 1 ]" 3
102 2 5 DT H1' 2 6 DC Q5' . . 4.960 2.913 2.635 3.052 . 0 0 "[ . 1 ]" 3
103 2 6 DC H2'' 2 7 DT M7 . . 3.680 2.219 2.128 2.318 . 0 0 "[ . 1 ]" 3
104 2 6 DC H6 2 7 DT M7 . . 5.500 2.897 2.672 3.170 . 0 0 "[ . 1 ]" 3
105 1 6 DG H1 2 7 DT H3 . . 5.160 3.526 3.382 3.694 . 0 0 "[ . 1 ]" 3
106 1 7 DA H2 2 7 DT H3 . . 3.500 2.525 2.434 2.606 . 0 0 "[ . 1 ]" 3
107 1 8 DG H1 2 7 DT H3 . . 4.790 3.311 3.184 3.375 . 0 0 "[ . 1 ]" 3
108 2 6 DC H1' 2 7 DT H6 . . 4.200 3.445 3.210 3.663 . 0 0 "[ . 1 ]" 3
109 2 6 DC H2' 2 7 DT H6 . . 4.250 4.023 3.864 4.278 0.028 9 0 "[ . 1 ]" 3
110 2 6 DC H2'' 2 7 DT H6 . . 5.500 2.396 2.267 2.541 . 0 0 "[ . 1 ]" 3
111 2 6 DC H2' 2 7 DT M7 . . 3.600 2.553 2.419 2.881 . 0 0 "[ . 1 ]" 3
112 2 6 DC H5 2 7 DT M7 . . 4.700 3.638 3.396 3.974 . 0 0 "[ . 1 ]" 3
113 2 6 DC H1' 2 7 DT M7 . . 4.900 3.661 3.542 3.781 . 0 0 "[ . 1 ]" 3
114 2 6 DC H1' 2 7 DT Q5' . . 4.890 3.300 2.959 4.833 . 0 0 "[ . 1 ]" 3
115 2 7 DT H3 2 8 DC H41 . . 5.470 3.767 3.638 3.879 . 0 0 "[ . 1 ]" 3
116 2 7 DT H6 2 8 DC H5 . . 5.500 3.721 3.593 3.914 . 0 0 "[ . 1 ]" 3
117 2 7 DT M7 2 8 DC H42 . . 4.500 2.688 2.466 2.893 . 0 0 "[ . 1 ]" 3
118 2 7 DT M7 2 8 DC H5 . . 5.500 3.629 3.363 4.023 . 0 0 "[ . 1 ]" 3
119 2 7 DT H2' 2 8 DC H6 . . 5.500 3.157 2.521 3.804 . 0 0 "[ . 1 ]" 3
120 2 7 DT H2'' 2 8 DC H6 . . 5.500 2.309 2.083 2.516 . 0 0 "[ . 1 ]" 3
121 2 8 DC H5 2 9 DT M7 . . 5.500 3.410 3.171 3.749 . 0 0 "[ . 1 ]" 3
122 2 8 DC H6 2 9 DT M7 . . 5.500 3.040 2.817 3.262 . 0 0 "[ . 1 ]" 3
123 1 5 DA H2 2 9 DT H3 . . 4.250 2.552 2.430 2.658 . 0 0 "[ . 1 ]" 3
124 1 6 DG H1 2 9 DT H3 . . 4.940 3.334 3.085 3.505 . 0 0 "[ . 1 ]" 3
125 2 8 DC H2' 2 9 DT H6 . . 3.620 3.616 3.222 3.682 0.062 1 0 "[ . 1 ]" 3
126 2 8 DC H1' 2 9 DT H6 . . 4.400 3.762 3.414 4.252 . 0 0 "[ . 1 ]" 3
127 2 8 DC H2'' 2 9 DT H6 . . 5.500 2.223 2.178 2.304 . 0 0 "[ . 1 ]" 3
128 2 8 DC H2' 2 9 DT M7 . . 4.260 2.331 2.133 2.461 . 0 0 "[ . 1 ]" 3
129 2 8 DC H1' 2 9 DT M7 . . 5.620 3.902 3.808 4.080 . 0 0 "[ . 1 ]" 3
130 2 9 DT H3 2 10 DT H3 . . 4.160 3.171 3.083 3.318 . 0 0 "[ . 1 ]" 3
131 1 3 DA H2 2 10 DT H3 . . 6.000 5.005 4.681 5.419 . 0 0 "[ . 1 ]" 3
132 1 4 DA H2 2 10 DT H3 . . 3.440 2.686 2.565 2.803 . 0 0 "[ . 1 ]" 3
133 2 9 DT H2'' 2 10 DT H6 . . 3.090 2.257 2.150 2.615 . 0 0 "[ . 1 ]" 3
134 2 9 DT H2' 2 10 DT H6 . . 3.440 3.438 3.276 3.496 0.056 3 0 "[ . 1 ]" 3
135 2 9 DT H1' 2 10 DT H6 . . 4.370 3.824 3.599 4.061 . 0 0 "[ . 1 ]" 3
136 2 9 DT H2' 2 10 DT M7 . . 3.640 2.477 2.314 2.910 . 0 0 "[ . 1 ]" 3
137 2 9 DT H6 2 10 DT M7 . . 4.380 2.806 2.610 3.036 . 0 0 "[ . 1 ]" 3
138 2 9 DT H1' 2 10 DT Q5' . . 5.050 3.356 2.873 4.361 . 0 0 "[ . 1 ]" 3
139 2 10 DT H2' 2 11 DT M7 . . 5.500 2.472 2.281 2.678 . 0 0 "[ . 1 ]" 3
140 2 10 DT H2'' 2 11 DT M7 . . 5.500 3.228 2.650 3.876 . 0 0 "[ . 1 ]" 3
141 1 3 DA H2 2 11 DT H3 . . 3.500 2.686 2.610 2.778 . 0 0 "[ . 1 ]" 3
142 1 4 DA H2 2 11 DT H3 . . 4.730 3.463 3.098 4.307 . 0 0 "[ . 1 ]" 3
143 2 10 DT H2'' 2 11 DT H6 . . 3.180 2.519 2.274 3.195 0.015 11 0 "[ . 1 ]" 3
144 2 10 DT H1' 2 11 DT H6 . . 4.800 4.334 3.744 4.874 0.074 11 0 "[ . 1 ]" 3
145 2 10 DT H2' 2 11 DT H6 . . 5.500 3.052 2.393 3.681 . 0 0 "[ . 1 ]" 3
146 2 10 DT H6 2 11 DT M7 . . 4.250 2.888 2.567 3.089 . 0 0 "[ . 1 ]" 3
147 2 10 DT H1' 2 11 DT M7 . . 5.560 4.490 4.134 4.704 . 0 0 "[ . 1 ]" 3
148 2 11 DT H3 2 12 DG H1 . . 4.790 4.333 3.899 4.749 . 0 0 "[ . 1 ]" 3
149 1 1 DC H42 2 12 DG H1 . . 6.000 4.722 4.088 5.830 . 0 0 "[ . 1 ]" 3
150 1 2 DC H41 2 12 DG H1 . . 3.440 2.516 2.404 2.660 . 0 0 "[ . 1 ]" 3
151 1 2 DC H42 2 12 DG H1 . . 6.000 4.046 3.910 4.199 . 0 0 "[ . 1 ]" 3
152 1 3 DA H2 2 12 DG H1 . . 4.950 4.427 3.690 4.945 . 0 0 "[ . 1 ]" 3
153 2 11 DT H2' 2 12 DG H8 . . 4.120 3.221 2.570 4.133 0.013 9 0 "[ . 1 ]" 3
154 2 11 DT H2'' 2 12 DG H8 . . 4.230 2.469 2.167 3.236 . 0 0 "[ . 1 ]" 3
155 2 11 DT H1' 2 12 DG H8 . . 4.930 4.013 3.249 4.425 . 0 0 "[ . 1 ]" 3
156 2 12 DG H2' 2 13 DG H8 . . 5.500 4.257 3.520 5.066 . 0 0 "[ . 1 ]" 3
157 2 12 DG H2'' 2 13 DG H8 . . 5.500 2.600 2.187 3.332 . 0 0 "[ . 1 ]" 3
158 2 12 DG H1' 2 13 DG H8 . . 4.180 3.497 2.531 4.211 0.031 9 0 "[ . 1 ]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 40
_Distance_constraint_stats_list.Viol_count 298
_Distance_constraint_stats_list.Viol_total 235.768
_Distance_constraint_stats_list.Viol_max 0.217
_Distance_constraint_stats_list.Viol_rms 0.0587
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0487
_Distance_constraint_stats_list.Viol_average_violations_only 0.0719
_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 DC 0.804 0.094 9 0 "[ . 1 ]"
1 2 DC 0.612 0.051 5 0 "[ . 1 ]"
1 3 DA 2.579 0.191 6 0 "[ . 1 ]"
1 4 DA 2.630 0.191 2 0 "[ . 1 ]"
1 5 DA 2.796 0.185 1 0 "[ . 1 ]"
1 6 DG 0.783 0.072 11 0 "[ . 1 ]"
1 7 DA 2.918 0.213 9 0 "[ . 1 ]"
1 8 DG 0.418 0.052 5 0 "[ . 1 ]"
1 9 DA 2.769 0.179 3 0 "[ . 1 ]"
1 10 DA 3.456 0.217 4 0 "[ . 1 ]"
1 11 DG 0.578 0.050 7 0 "[ . 1 ]"
1 12 DC 0.544 0.060 9 0 "[ . 1 ]"
1 13 DG 0.548 0.052 3 0 "[ . 1 ]"
2 1 DC 0.548 0.052 3 0 "[ . 1 ]"
2 2 DG 0.544 0.060 9 0 "[ . 1 ]"
2 3 DC 0.578 0.050 7 0 "[ . 1 ]"
2 4 DT 3.456 0.217 4 0 "[ . 1 ]"
2 5 DT 2.769 0.179 3 0 "[ . 1 ]"
2 6 DC 0.418 0.052 5 0 "[ . 1 ]"
2 7 DT 2.918 0.213 9 0 "[ . 1 ]"
2 8 DC 0.783 0.072 11 0 "[ . 1 ]"
2 9 DT 2.796 0.185 1 0 "[ . 1 ]"
2 10 DT 2.630 0.191 2 0 "[ . 1 ]"
2 11 DT 2.579 0.191 6 0 "[ . 1 ]"
2 12 DG 0.612 0.051 5 0 "[ . 1 ]"
2 13 DG 0.804 0.094 9 0 "[ . 1 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 DC H41 2 13 DG O6 . . 1.760 1.770 1.730 1.843 0.083 7 0 "[ . 1 ]" 4
2 1 1 DC N3 2 13 DG H1 . . 1.800 1.849 1.825 1.894 0.094 9 0 "[ . 1 ]" 4
3 1 1 DC N3 2 13 DG N1 . . 2.850 2.840 2.809 2.861 0.011 1 0 "[ . 1 ]" 4
4 1 1 DC N4 2 13 DG O6 . . 2.810 2.791 2.753 2.870 0.060 7 0 "[ . 1 ]" 4
5 1 2 DC H41 2 12 DG O6 . . 1.760 1.774 1.740 1.800 0.040 11 0 "[ . 1 ]" 4
6 1 2 DC N3 2 12 DG H1 . . 1.800 1.836 1.821 1.851 0.051 5 0 "[ . 1 ]" 4
7 1 2 DC N3 2 12 DG N1 . . 2.850 2.841 2.826 2.852 0.002 5 0 "[ . 1 ]" 4
8 1 2 DC N4 2 12 DG O6 . . 2.810 2.795 2.760 2.820 0.010 2 0 "[ . 1 ]" 4
9 1 3 DA N1 2 11 DT H3 . . 1.670 1.814 1.769 1.861 0.191 6 0 "[ . 1 ]" 4
10 1 3 DA N1 2 11 DT N3 . . 2.720 2.811 2.777 2.856 0.136 6 0 "[ . 1 ]" 4
11 1 4 DA N1 2 10 DT H3 . . 1.670 1.809 1.765 1.861 0.191 2 0 "[ . 1 ]" 4
12 1 4 DA N1 2 10 DT N3 . . 2.720 2.820 2.778 2.871 0.151 2 0 "[ . 1 ]" 4
13 1 5 DA N1 2 9 DT H3 . . 1.670 1.820 1.773 1.855 0.185 1 0 "[ . 1 ]" 4
14 1 5 DA N1 2 9 DT N3 . . 2.720 2.824 2.787 2.872 0.152 1 0 "[ . 1 ]" 4
15 1 6 DG H1 2 8 DC N3 . . 1.800 1.823 1.807 1.837 0.037 2 0 "[ . 1 ]" 4
16 1 6 DG N1 2 8 DC N3 . . 2.850 2.831 2.816 2.845 . 0 0 "[ . 1 ]" 4
17 1 6 DG O6 2 8 DC H41 . . 1.760 1.793 1.745 1.832 0.072 11 0 "[ . 1 ]" 4
18 1 6 DG O6 2 8 DC N4 . . 2.810 2.818 2.778 2.853 0.043 11 0 "[ . 1 ]" 4
19 1 7 DA N1 2 7 DT H3 . . 1.670 1.825 1.805 1.883 0.213 9 0 "[ . 1 ]" 4
20 1 7 DA N1 2 7 DT N3 . . 2.720 2.830 2.811 2.886 0.166 9 0 "[ . 1 ]" 4
21 1 8 DG H1 2 6 DC N3 . . 1.800 1.820 1.803 1.852 0.052 5 0 "[ . 1 ]" 4
22 1 8 DG N1 2 6 DC N3 . . 2.850 2.831 2.811 2.863 0.013 5 0 "[ . 1 ]" 4
23 1 8 DG O6 2 6 DC Q4 . . 1.760 1.772 1.748 1.800 0.040 5 0 "[ . 1 ]" 4
24 1 8 DG O6 2 6 DC N4 . . 2.810 2.801 2.783 2.835 0.025 5 0 "[ . 1 ]" 4
25 1 9 DA N1 2 5 DT H3 . . 1.670 1.823 1.791 1.849 0.179 3 0 "[ . 1 ]" 4
26 1 9 DA N1 2 5 DT N3 . . 2.720 2.819 2.797 2.861 0.141 3 0 "[ . 1 ]" 4
27 1 10 DA N1 2 4 DT H3 . . 1.670 1.851 1.808 1.887 0.217 4 0 "[ . 1 ]" 4
28 1 10 DA N1 2 4 DT N3 . . 2.720 2.854 2.821 2.899 0.179 4 0 "[ . 1 ]" 4
29 1 11 DG H1 2 3 DC N3 . . 1.800 1.830 1.804 1.850 0.050 7 0 "[ . 1 ]" 4
30 1 11 DG N1 2 3 DC N3 . . 2.850 2.836 2.812 2.848 . 0 0 "[ . 1 ]" 4
31 1 11 DG O6 2 3 DC H41 . . 1.760 1.779 1.753 1.808 0.048 3 0 "[ . 1 ]" 4
32 1 11 DG O6 2 3 DC N4 . . 2.810 2.801 2.782 2.825 0.015 3 0 "[ . 1 ]" 4
33 1 12 DC H41 2 2 DG O6 . . 1.760 1.759 1.733 1.795 0.035 6 0 "[ . 1 ]" 4
34 1 12 DC N3 2 2 DG H1 . . 1.800 1.839 1.812 1.860 0.060 9 0 "[ . 1 ]" 4
35 1 12 DC N3 2 2 DG N1 . . 2.850 2.844 2.815 2.859 0.009 6 0 "[ . 1 ]" 4
36 1 12 DC N4 2 2 DG O6 . . 2.810 2.783 2.763 2.815 0.005 6 0 "[ . 1 ]" 4
37 1 13 DG H1 2 1 DC N3 . . 1.800 1.830 1.806 1.852 0.052 3 0 "[ . 1 ]" 4
38 1 13 DG N1 2 1 DC N3 . . 2.850 2.832 2.815 2.860 0.010 3 0 "[ . 1 ]" 4
39 1 13 DG O6 2 1 DC H41 . . 1.760 1.776 1.746 1.796 0.036 7 0 "[ . 1 ]" 4
40 1 13 DG O6 2 1 DC N4 . . 2.810 2.798 2.769 2.818 0.008 1 0 "[ . 1 ]" 4
stop_
save_
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