NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
639472 |
6dxm   |
30485 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6dxm
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 250
_Distance_constraint_stats_list.Viol_count 335
_Distance_constraint_stats_list.Viol_total 1481.248
_Distance_constraint_stats_list.Viol_max 1.995
_Distance_constraint_stats_list.Viol_rms 0.1107
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0148
_Distance_constraint_stats_list.Viol_average_violations_only 0.2211
_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 7.664 0.995 13 7 "[ * . 1**+** - 2]"
1 2 DG 8.534 0.995 13 7 "[ * . 1**+** - 2]"
1 3 DG 0.407 0.128 2 0 "[ . 1 . 2]"
1 4 DG 0.274 0.040 1 0 "[ . 1 . 2]"
1 5 DC 6.146 0.527 15 2 "[ . 1 + -2]"
1 6 DG 0.783 0.199 15 0 "[ . 1 . 2]"
1 7 DG 1.303 0.153 18 0 "[ . 1 . 2]"
1 8 DG 3.847 0.461 14 0 "[ . 1 . 2]"
1 9 DG 2.056 0.284 14 0 "[ . 1 . 2]"
2 1 DC 0.564 0.049 18 0 "[ . 1 . 2]"
2 2 DC 0.613 0.114 13 0 "[ . 1 . 2]"
2 3 DC 1.309 0.100 20 0 "[ . 1 . 2]"
2 4 DC 0.530 0.105 16 0 "[ . 1 . 2]"
2 6 DC 23.893 1.995 15 16 "[* **-*********+ ** 2]"
2 7 DC 38.842 1.995 15 17 "[* ************+ **-2]"
2 8 DC 9.657 0.635 1 11 "[+* ** ** 1 *-*. * *]"
2 9 DA 0.456 0.115 11 0 "[ . 1 . 2]"
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 H1' 1 1 DT H4' . . 4.400 3.223 2.620 3.881 . 0 0 "[ . 1 . 2]" 1
2 1 1 DT H2'' 1 2 DG H8 . . 4.860 2.863 2.268 4.455 . 0 0 "[ . 1 . 2]" 1
3 1 1 DT H2' 1 2 DG H8 . . 5.180 2.999 2.346 3.970 . 0 0 "[ . 1 . 2]" 1
4 1 1 DT H3' 1 2 DG H8 . . 5.250 4.584 3.544 5.270 0.020 4 0 "[ . 1 . 2]" 1
5 1 1 DT H3' 1 1 DT H6 . . 4.940 3.884 2.309 4.711 . 0 0 "[ . 1 . 2]" 1
6 1 1 DT H4' 1 1 DT H6 . . 5.500 4.499 4.122 4.849 . 0 0 "[ . 1 . 2]" 1
7 1 2 DG H1' 1 2 DG H4' . . 4.600 3.104 2.745 3.858 . 0 0 "[ . 1 . 2]" 1
8 1 2 DG H1' 1 3 DG H8 . . 4.830 4.101 2.755 4.958 0.128 2 0 "[ . 1 . 2]" 1
9 1 2 DG H2'' 1 2 DG H8 . . 3.870 3.789 3.398 3.934 0.064 2 0 "[ . 1 . 2]" 1
10 1 2 DG H5'' 1 2 DG H8 . . 5.500 4.621 2.341 5.574 0.074 15 0 "[ . 1 . 2]" 1
11 1 2 DG H2' 1 2 DG H8 . . 3.480 2.440 2.207 2.567 . 0 0 "[ . 1 . 2]" 1
12 1 2 DG H3' 1 2 DG H8 . . 4.720 4.235 2.235 4.703 . 0 0 "[ . 1 . 2]" 1
13 1 2 DG H4' 1 2 DG H8 . . 5.500 4.961 4.503 5.294 . 0 0 "[ . 1 . 2]" 1
14 1 2 DG H5' 1 2 DG H8 . . 5.190 4.409 2.212 5.479 0.289 10 0 "[ . 1 . 2]" 1
15 1 3 DG H1' 1 3 DG H4' . . 4.460 2.982 2.533 3.613 . 0 0 "[ . 1 . 2]" 1
16 1 3 DG H1' 1 4 DG H8 . . 4.620 4.035 3.272 4.636 0.016 19 0 "[ . 1 . 2]" 1
17 1 3 DG H4' 1 3 DG H8 . . 5.500 4.893 4.508 5.286 . 0 0 "[ . 1 . 2]" 1
18 1 4 DG H1' 1 5 DC H6 . . 4.880 4.199 3.045 4.886 0.006 17 0 "[ . 1 . 2]" 1
19 1 4 DG H2'' 1 5 DC H6 . . 4.150 2.519 2.270 3.107 . 0 0 "[ . 1 . 2]" 1
20 1 4 DG H3' 1 4 DG H8 . . 4.620 4.263 3.672 4.660 0.040 1 0 "[ . 1 . 2]" 1
21 1 4 DG H8 1 5 DC H5 . . 5.240 4.229 4.113 4.437 . 0 0 "[ . 1 . 2]" 1
22 1 4 DG H8 1 5 DC H6 . . 5.500 5.396 4.852 5.528 0.028 6 0 "[ . 1 . 2]" 1
23 1 5 DC H2'' 1 5 DC H5 . . 5.500 5.783 5.516 6.027 0.527 15 2 "[ . 1 + -2]" 1
24 1 5 DC H2'' 1 5 DC Q5' . . 4.700 3.927 3.718 4.583 . 0 0 "[ . 1 . 2]" 1
25 1 5 DC H2' 1 5 DC H5 . . 5.180 4.592 4.427 4.923 . 0 0 "[ . 1 . 2]" 1
26 1 5 DC H2' 1 5 DC Q5' . . 4.940 2.716 2.367 4.011 . 0 0 "[ . 1 . 2]" 1
27 1 5 DC H2' 1 5 DC H6 . . 3.590 2.651 2.248 3.036 . 0 0 "[ . 1 . 2]" 1
28 1 5 DC H2' 1 6 DG H8 . . 4.480 3.015 2.456 4.009 . 0 0 "[ . 1 . 2]" 1
29 1 5 DC H3' 1 5 DC H6 . . 4.720 4.286 3.908 4.556 . 0 0 "[ . 1 . 2]" 1
30 1 4 DG H2' 1 5 DC H6 . . 4.650 3.249 2.453 4.215 . 0 0 "[ . 1 . 2]" 1
31 1 4 DG H3' 1 5 DC H6 . . 5.500 4.677 4.188 5.506 0.006 15 0 "[ . 1 . 2]" 1
32 1 5 DC H2'' 1 5 DC H6 . . 4.270 4.022 3.649 4.303 0.033 19 0 "[ . 1 . 2]" 1
33 1 5 DC H4' 1 5 DC H6 . . 5.500 4.361 4.153 4.723 . 0 0 "[ . 1 . 2]" 1
34 1 5 DC H6 1 6 DG H8 . . 5.500 4.765 4.313 5.502 0.002 20 0 "[ . 1 . 2]" 1
35 1 6 DG H1' 1 6 DG H4' . . 4.540 2.952 2.689 3.502 . 0 0 "[ . 1 . 2]" 1
36 1 6 DG H5'' 1 6 DG H8 . . 5.500 4.799 2.964 5.699 0.199 15 0 "[ . 1 . 2]" 1
37 1 5 DC H1' 1 6 DG H8 . . 4.960 4.158 3.539 4.983 0.023 11 0 "[ . 1 . 2]" 1
38 1 5 DC H2'' 1 6 DG H8 . . 4.290 2.555 2.241 3.302 . 0 0 "[ . 1 . 2]" 1
39 1 5 DC H3' 1 6 DG H8 . . 5.360 4.757 4.046 5.377 0.017 3 0 "[ . 1 . 2]" 1
40 1 6 DG Q2' 1 6 DG H8 . . 3.270 2.481 2.176 2.995 . 0 0 "[ . 1 . 2]" 1
41 1 6 DG H3' 1 6 DG H8 . . 4.740 4.440 2.126 4.707 . 0 0 "[ . 1 . 2]" 1
42 1 6 DG H4' 1 6 DG H8 . . 5.500 4.988 4.129 5.383 . 0 0 "[ . 1 . 2]" 1
43 1 6 DG H5' 1 6 DG H8 . . 5.360 4.665 2.466 5.515 0.155 11 0 "[ . 1 . 2]" 1
44 1 7 DG H1' 1 7 DG H4' . . 4.420 2.967 2.514 3.605 . 0 0 "[ . 1 . 2]" 1
45 1 6 DG H1' 1 7 DG H8 . . 4.830 3.924 2.578 4.789 . 0 0 "[ . 1 . 2]" 1
46 1 7 DG H3' 1 7 DG H8 . . 4.380 4.139 2.426 4.456 0.076 16 0 "[ . 1 . 2]" 1
47 1 8 DG H1' 1 8 DG H4' . . 4.420 2.922 2.608 3.609 . 0 0 "[ . 1 . 2]" 1
48 1 8 DG H1' 1 9 DG H8 . . 4.890 4.265 3.701 4.841 . 0 0 "[ . 1 . 2]" 1
49 1 8 DG Q2' 1 8 DG H8 . . 3.140 2.943 2.164 3.173 0.033 19 0 "[ . 1 . 2]" 1
50 1 8 DG H3' 1 8 DG H8 . . 4.540 4.373 3.368 4.604 0.064 13 0 "[ . 1 . 2]" 1
51 1 8 DG H3' 1 9 DG H8 . . 5.500 4.525 3.966 5.503 0.003 18 0 "[ . 1 . 2]" 1
52 1 9 DG H1' 1 9 DG H4' . . 4.350 3.132 2.932 3.620 . 0 0 "[ . 1 . 2]" 1
53 1 9 DG H3' 1 9 DG H8 . . 4.690 4.060 2.650 4.767 0.077 18 0 "[ . 1 . 2]" 1
54 2 1 DC H3' 2 1 DC H6 . . 4.640 4.206 2.689 4.666 0.026 10 0 "[ . 1 . 2]" 1
55 2 1 DC H4' 2 1 DC H6 . . 5.500 4.393 4.095 4.489 . 0 0 "[ . 1 . 2]" 1
56 2 2 DC H1' 2 2 DC H4' . . 4.210 3.187 2.914 3.431 . 0 0 "[ . 1 . 2]" 1
57 2 2 DC H2' 2 2 DC H6 . . 4.030 2.366 2.213 3.058 . 0 0 "[ . 1 . 2]" 1
58 2 2 DC H3' 2 2 DC H6 . . 4.540 3.861 2.384 4.172 . 0 0 "[ . 1 . 2]" 1
59 2 1 DC H3' 2 2 DC H5 . . 5.100 5.092 4.530 5.137 0.037 13 0 "[ . 1 . 2]" 1
60 2 1 DC H3' 2 2 DC H6 . . 5.070 4.549 3.910 4.756 . 0 0 "[ . 1 . 2]" 1
61 2 2 DC H2'' 2 2 DC H6 . . 4.030 3.783 3.654 4.144 0.114 13 0 "[ . 1 . 2]" 1
62 2 2 DC H4' 2 2 DC H6 . . 5.500 4.484 4.125 4.686 . 0 0 "[ . 1 . 2]" 1
63 2 2 DC H6 2 3 DC H5 . . 5.500 4.398 4.182 4.628 . 0 0 "[ . 1 . 2]" 1
64 2 3 DC H2'' 2 4 DC H6 . . 4.820 2.906 2.602 3.586 . 0 0 "[ . 1 . 2]" 1
65 2 3 DC H3' 2 3 DC H5 . . 5.230 5.282 5.226 5.330 0.100 20 0 "[ . 1 . 2]" 1
66 2 3 DC H3' 2 3 DC H6 . . 4.440 3.056 2.877 3.164 . 0 0 "[ . 1 . 2]" 1
67 2 3 DC H1' 2 3 DC H4' . . 4.420 2.751 2.681 2.899 . 0 0 "[ . 1 . 2]" 1
68 2 3 DC H4' 2 3 DC H6 . . 5.500 4.419 4.349 4.465 . 0 0 "[ . 1 . 2]" 1
69 2 2 DC H1' 2 3 DC H6 . . 5.150 3.777 3.471 4.895 . 0 0 "[ . 1 . 2]" 1
70 2 4 DC H2' 2 4 DC H6 . . 4.080 2.629 2.253 3.216 . 0 0 "[ . 1 . 2]" 1
71 2 4 DC H5'' 2 4 DC H6 . . 5.200 3.474 2.234 4.822 . 0 0 "[ . 1 . 2]" 1
72 2 3 DC H1' 2 4 DC H6 . . 5.180 4.661 4.174 5.185 0.005 8 0 "[ . 1 . 2]" 1
73 2 3 DC H2' 2 4 DC H6 . . 4.820 2.450 2.253 2.721 . 0 0 "[ . 1 . 2]" 1
74 2 4 DC H2'' 2 4 DC H6 . . 4.080 3.976 3.662 4.185 0.105 16 0 "[ . 1 . 2]" 1
75 2 4 DC H3' 2 4 DC H6 . . 4.460 4.047 2.309 4.486 0.026 8 0 "[ . 1 . 2]" 1
76 2 4 DC H4' 2 4 DC H6 . . 5.500 4.324 4.079 4.596 . 0 0 "[ . 1 . 2]" 1
77 2 4 DC H5' 2 4 DC H6 . . 5.200 3.947 3.750 4.164 . 0 0 "[ . 1 . 2]" 1
78 2 6 DC H2'' 2 6 DC H6 . . 4.330 3.603 3.186 4.468 0.138 19 0 "[ . 1 . 2]" 1
79 2 6 DC H2' 2 6 DC H6 . . 4.330 2.445 2.114 3.777 . 0 0 "[ . 1 . 2]" 1
80 2 6 DC H3' 2 6 DC H6 . . 4.670 3.957 2.417 4.469 . 0 0 "[ . 1 . 2]" 1
81 2 6 DC H3' 2 7 DC H5 . . 5.260 6.203 3.765 7.255 1.995 15 16 "[* **-*********+ ** 2]" 1
82 2 6 DC H4' 2 6 DC H6 . . 5.470 4.776 4.079 5.153 . 0 0 "[ . 1 . 2]" 1
83 2 7 DC H3' 2 7 DC H5'' . . 3.760 2.541 2.242 2.716 . 0 0 "[ . 1 . 2]" 1
84 2 7 DC H4' 2 7 DC H6 . . 5.390 4.330 3.969 4.536 . 0 0 "[ . 1 . 2]" 1
85 2 6 DC H6 2 7 DC H5 . . 5.210 4.198 3.828 4.587 . 0 0 "[ . 1 . 2]" 1
86 2 7 DC H3' 2 7 DC H5' . . 3.760 2.556 2.292 3.637 . 0 0 "[ . 1 . 2]" 1
87 2 7 DC H5' 2 7 DC H6 . . 4.880 4.507 3.835 4.891 0.011 6 0 "[ . 1 . 2]" 1
88 2 6 DC H1' 2 7 DC H6 . . 5.260 3.900 3.493 5.021 . 0 0 "[ . 1 . 2]" 1
89 2 7 DC H3' 2 7 DC H6 . . 3.980 4.540 2.656 5.161 1.181 15 15 "[* *.*********+ **-2]" 1
90 2 7 DC H5'' 2 7 DC H6 . . 4.880 3.215 2.214 4.448 . 0 0 "[ . 1 . 2]" 1
91 2 8 DC H2' 2 9 DA H8 . . 5.030 4.214 3.111 5.068 0.038 5 0 "[ . 1 . 2]" 1
92 2 8 DC H3' 2 8 DC H6 . . 3.930 4.316 2.742 4.565 0.635 1 11 "[+* ** ** 1 *-*. * *]" 1
93 2 8 DC H6 2 9 DA H8 . . 5.500 4.320 3.569 5.121 . 0 0 "[ . 1 . 2]" 1
94 2 9 DA H3' 2 9 DA H8 . . 4.540 4.298 2.237 4.655 0.115 11 0 "[ . 1 . 2]" 1
95 2 9 DA H1' 2 9 DA H4' . . 4.590 3.158 2.706 3.646 . 0 0 "[ . 1 . 2]" 1
96 2 9 DA H4' 2 9 DA H8 . . 5.500 4.800 4.290 5.273 . 0 0 "[ . 1 . 2]" 1
97 2 8 DC H1' 2 9 DA H8 . . 5.500 3.948 2.650 5.352 . 0 0 "[ . 1 . 2]" 1
98 2 8 DC H2'' 2 9 DA H8 . . 5.030 3.006 2.411 3.995 . 0 0 "[ . 1 . 2]" 1
99 1 1 DT Q2' 1 1 DT H6 . . 3.510 2.459 2.156 3.212 . 0 0 "[ . 1 . 2]" 1
100 1 1 DT Q2' 1 2 DG Q5' . . 4.480 2.769 2.131 3.344 . 0 0 "[ . 1 . 2]" 1
101 1 1 DT Q2' 1 2 DG H8 . . 4.460 2.442 2.191 3.610 . 0 0 "[ . 1 . 2]" 1
102 1 1 DT H1' 1 2 DG Q5' . . 5.040 3.539 2.276 5.065 0.025 20 0 "[ . 1 . 2]" 1
103 1 2 DG H3' 1 2 DG Q5' . . 3.650 2.485 2.162 2.729 . 0 0 "[ . 1 . 2]" 1
104 1 2 DG Q2' 1 2 DG Q5' . . 4.610 3.317 2.198 3.725 . 0 0 "[ . 1 . 2]" 1
105 1 2 DG Q5' 1 2 DG H8 . . 4.750 3.858 2.187 4.636 . 0 0 "[ . 1 . 2]" 1
106 1 2 DG Q2' 1 2 DG H8 . . 3.240 2.411 2.192 2.533 . 0 0 "[ . 1 . 2]" 1
107 1 2 DG Q2' 1 3 DG H8 . . 4.330 2.562 2.266 3.413 . 0 0 "[ . 1 . 2]" 1
108 1 3 DG Q5' 1 3 DG H8 . . 5.300 3.872 2.270 4.718 . 0 0 "[ . 1 . 2]" 1
109 1 3 DG Q2' 1 3 DG H8 . . 3.480 2.623 2.142 3.465 . 0 0 "[ . 1 . 2]" 1
110 1 4 DG Q2' 1 4 DG H8 . . 3.590 2.820 2.301 3.352 . 0 0 "[ . 1 . 2]" 1
111 1 4 DG Q2' 1 5 DC H5 . . 4.800 2.926 2.434 4.005 . 0 0 "[ . 1 . 2]" 1
112 1 4 DG Q2' 1 5 DC H6 . . 3.880 2.371 2.190 2.845 . 0 0 "[ . 1 . 2]" 1
113 1 5 DC Q2' 1 5 DC Q5' . . 3.960 2.656 2.342 3.770 . 0 0 "[ . 1 . 2]" 1
114 1 5 DC H1' 1 5 DC Q5' . . 4.080 4.058 3.965 4.164 0.084 9 0 "[ . 1 . 2]" 1
115 1 5 DC Q5' 1 5 DC H6 . . 4.990 2.724 2.198 4.121 . 0 0 "[ . 1 . 2]" 1
116 1 5 DC Q2' 1 5 DC H5 . . 4.740 4.424 4.255 4.714 . 0 0 "[ . 1 . 2]" 1
117 1 5 DC Q2' 1 5 DC H6 . . 3.410 2.615 2.228 2.978 . 0 0 "[ . 1 . 2]" 1
118 1 5 DC Q2' 1 6 DG H8 . . 3.900 2.373 2.110 2.817 . 0 0 "[ . 1 . 2]" 1
119 1 6 DG H3' 1 6 DG Q5' . . 3.590 2.489 2.108 2.745 . 0 0 "[ . 1 . 2]" 1
120 1 6 DG Q2' 1 6 DG Q5' . . 5.190 3.331 2.521 3.813 . 0 0 "[ . 1 . 2]" 1
121 1 6 DG Q5' 1 6 DG H8 . . 4.830 4.018 2.446 4.701 . 0 0 "[ . 1 . 2]" 1
122 1 7 DG Q2' 1 7 DG H8 . . 3.660 2.932 2.396 3.689 0.029 18 0 "[ . 1 . 2]" 1
123 1 8 DG Q5' 1 8 DG H8 . . 4.990 3.526 2.382 4.263 . 0 0 "[ . 1 . 2]" 1
124 1 9 DG H3' 1 9 DG Q5' . . 3.720 2.532 2.185 2.895 . 0 0 "[ . 1 . 2]" 1
125 1 9 DG H1' 1 9 DG Q5' . . 5.340 4.205 3.964 4.373 . 0 0 "[ . 1 . 2]" 1
126 1 9 DG Q5' 1 9 DG H8 . . 5.250 3.712 2.574 4.292 . 0 0 "[ . 1 . 2]" 1
127 1 9 DG Q2' 1 9 DG H8 . . 3.430 2.916 2.460 3.445 0.015 2 0 "[ . 1 . 2]" 1
128 2 1 DC Q2' 2 1 DC Q5' . . 4.760 2.720 2.315 3.936 . 0 0 "[ . 1 . 2]" 1
129 2 1 DC H1' 2 1 DC Q5' . . 5.340 4.025 3.896 4.335 . 0 0 "[ . 1 . 2]" 1
130 2 1 DC H5 2 1 DC Q5' . . 5.340 4.789 4.368 5.389 0.049 18 0 "[ . 1 . 2]" 1
131 2 1 DC Q5' 2 1 DC H6 . . 4.520 2.687 2.384 3.397 . 0 0 "[ . 1 . 2]" 1
132 2 1 DC Q2' 2 1 DC H6 . . 3.540 2.605 2.385 3.362 . 0 0 "[ . 1 . 2]" 1
133 2 1 DC Q2' 2 2 DC H5 . . 4.470 2.723 2.560 3.264 . 0 0 "[ . 1 . 2]" 1
134 2 1 DC Q2' 2 2 DC H6 . . 4.230 2.207 2.143 2.489 . 0 0 "[ . 1 . 2]" 1
135 2 2 DC Q2' 2 2 DC Q5' . . 5.030 3.428 2.446 3.911 . 0 0 "[ . 1 . 2]" 1
136 2 2 DC Q5' 2 2 DC H6 . . 4.870 3.456 2.391 4.011 . 0 0 "[ . 1 . 2]" 1
137 2 2 DC Q2' 2 2 DC H6 . . 3.240 2.341 2.195 2.980 . 0 0 "[ . 1 . 2]" 1
138 2 2 DC Q2' 2 3 DC H5 . . 4.650 3.464 3.202 4.283 . 0 0 "[ . 1 . 2]" 1
139 2 2 DC Q2' 2 3 DC H6 . . 4.640 2.313 2.218 2.810 . 0 0 "[ . 1 . 2]" 1
140 2 3 DC Q2' 2 3 DC H5 . . 4.530 4.521 4.373 4.565 0.035 4 0 "[ . 1 . 2]" 1
141 2 3 DC Q2' 2 3 DC H6 . . 3.410 2.972 2.767 3.186 . 0 0 "[ . 1 . 2]" 1
142 2 3 DC Q2' 2 4 DC Q5' . . 4.700 2.818 2.281 3.380 . 0 0 "[ . 1 . 2]" 1
143 2 3 DC Q2' 2 4 DC H6 . . 3.990 2.324 2.125 2.623 . 0 0 "[ . 1 . 2]" 1
144 2 4 DC H3' 2 4 DC Q5' . . 3.230 2.389 2.206 2.851 . 0 0 "[ . 1 . 2]" 1
145 2 4 DC Q5' 2 4 DC H6 . . 4.570 3.065 2.220 3.930 . 0 0 "[ . 1 . 2]" 1
146 2 4 DC Q2' 2 4 DC H5 . . 4.760 4.398 4.231 4.683 . 0 0 "[ . 1 . 2]" 1
147 2 4 DC Q2' 2 4 DC H6 . . 3.250 2.591 2.233 3.117 . 0 0 "[ . 1 . 2]" 1
148 2 6 DC H3' 2 6 DC Q5' . . 3.660 2.493 2.183 2.921 . 0 0 "[ . 1 . 2]" 1
149 2 6 DC H1' 2 6 DC Q5' . . 4.810 4.168 4.024 4.435 . 0 0 "[ . 1 . 2]" 1
150 2 6 DC Q5' 2 6 DC H6 . . 4.930 3.902 2.576 4.759 . 0 0 "[ . 1 . 2]" 1
151 2 6 DC Q2' 2 6 DC H5 . . 5.020 4.390 4.189 5.067 0.047 19 0 "[ . 1 . 2]" 1
152 2 6 DC Q2' 2 6 DC H6 . . 3.450 2.397 2.091 3.586 0.136 19 0 "[ . 1 . 2]" 1
153 2 6 DC Q2' 2 7 DC H5 . . 4.670 3.909 3.593 4.428 . 0 0 "[ . 1 . 2]" 1
154 2 7 DC Q2' 2 7 DC Q5' . . 4.280 2.627 2.249 3.721 . 0 0 "[ . 1 . 2]" 1
155 2 7 DC H1' 2 7 DC Q5' . . 5.180 4.080 3.967 4.411 . 0 0 "[ . 1 . 2]" 1
156 2 7 DC Q5' 2 7 DC H6 . . 4.280 3.103 2.200 3.755 . 0 0 "[ . 1 . 2]" 1
157 2 7 DC Q5' 2 8 DC Q2' . . 4.470 4.463 3.699 4.541 0.071 14 0 "[ . 1 . 2]" 1
158 2 7 DC Q2' 2 7 DC H5 . . 5.020 4.805 4.225 5.084 0.064 3 0 "[ . 1 . 2]" 1
159 2 7 DC Q2' 2 7 DC H6 . . 3.920 3.187 2.390 3.680 . 0 0 "[ . 1 . 2]" 1
160 2 8 DC Q2' 2 8 DC H5 . . 4.350 4.267 4.107 4.344 . 0 0 "[ . 1 . 2]" 1
161 2 8 DC Q2' 2 8 DC H6 . . 3.010 2.125 2.066 2.316 . 0 0 "[ . 1 . 2]" 1
162 2 8 DC Q2' 2 9 DA H8 . . 4.350 2.918 2.390 3.786 . 0 0 "[ . 1 . 2]" 1
163 2 9 DA H1' 2 9 DA Q5' . . 5.340 4.118 3.801 4.384 . 0 0 "[ . 1 . 2]" 1
164 2 9 DA Q5' 2 9 DA H8 . . 5.210 3.554 2.308 4.943 . 0 0 "[ . 1 . 2]" 1
165 2 9 DA Q2' 2 9 DA H8 . . 3.470 2.630 2.259 3.373 . 0 0 "[ . 1 . 2]" 1
166 1 1 DT H1' 1 1 DT H2'' . . 3.770 2.337 2.256 2.408 . 0 0 "[ . 1 . 2]" 1
167 1 1 DT H1' 1 1 DT H2' . . 5.120 2.990 2.680 3.048 . 0 0 "[ . 1 . 2]" 1
168 1 1 DT H1' 1 1 DT H3' . . 5.500 3.820 3.666 3.940 . 0 0 "[ . 1 . 2]" 1
169 1 1 DT H1' 1 1 DT H6 . . 4.650 3.727 3.584 3.759 . 0 0 "[ . 1 . 2]" 1
170 1 1 DT H1' 1 2 DG H5'' . . 5.170 4.706 2.317 6.165 0.995 13 2 "[ - . 1 + . 2]" 1
171 1 1 DT H2' 1 1 DT H2'' . . 3.310 1.785 1.777 1.798 . 0 0 "[ . 1 . 2]" 1
172 1 1 DT H2'' 1 1 DT H3' . . 4.180 2.799 2.721 3.042 . 0 0 "[ . 1 . 2]" 1
173 1 1 DT H2'' 1 2 DG H5'' . . 4.930 3.738 2.429 4.453 . 0 0 "[ . 1 . 2]" 1
174 1 1 DT H2' 1 1 DT H3' . . 3.730 2.348 2.262 2.402 . 0 0 "[ . 1 . 2]" 1
175 1 1 DT H2' 1 1 DT H4' . . 5.260 3.851 3.785 4.080 . 0 0 "[ . 1 . 2]" 1
176 1 1 DT H2' 1 1 DT H6 . . 3.560 2.493 2.171 3.321 . 0 0 "[ . 1 . 2]" 1
177 1 1 DT H2' 1 2 DG H5'' . . 5.500 4.920 2.937 6.123 0.623 15 5 "[ . 1** *+ - 2]" 1
178 1 1 DT H3' 1 1 DT H4' . . 4.070 2.830 2.747 3.024 . 0 0 "[ . 1 . 2]" 1
179 1 1 DT H6 1 1 DT M7 . . 3.580 2.238 2.215 2.247 . 0 0 "[ . 1 . 2]" 1
180 1 2 DG H1' 1 2 DG H2'' . . 3.780 2.371 2.256 2.432 . 0 0 "[ . 1 . 2]" 1
181 1 2 DG H1' 1 2 DG H2' . . 4.350 3.001 2.672 3.052 . 0 0 "[ . 1 . 2]" 1
182 1 2 DG H1' 1 2 DG H3' . . 5.010 3.805 3.661 3.992 . 0 0 "[ . 1 . 2]" 1
183 1 2 DG H1' 1 2 DG H8 . . 5.040 3.888 3.753 3.912 . 0 0 "[ . 1 . 2]" 1
184 1 2 DG H2'' 1 2 DG H3' . . 3.820 2.785 2.695 3.026 . 0 0 "[ . 1 . 2]" 1
185 1 2 DG H2'' 1 2 DG H4' . . 5.160 3.880 3.155 4.166 . 0 0 "[ . 1 . 2]" 1
186 1 2 DG H2'' 1 3 DG H8 . . 4.420 2.800 2.358 4.060 . 0 0 "[ . 1 . 2]" 1
187 1 2 DG H2' 1 2 DG H4' . . 5.290 3.854 3.791 4.076 . 0 0 "[ . 1 . 2]" 1
188 1 2 DG H2' 1 2 DG H5'' . . 5.500 3.920 2.636 4.370 . 0 0 "[ . 1 . 2]" 1
189 1 2 DG H2' 1 2 DG H5' . . 5.170 4.066 2.231 4.690 . 0 0 "[ . 1 . 2]" 1
190 1 2 DG H3' 1 2 DG H4' . . 3.890 2.849 2.704 2.956 . 0 0 "[ . 1 . 2]" 1
191 1 2 DG H3' 1 2 DG H5' . . 3.960 3.245 2.344 3.655 . 0 0 "[ . 1 . 2]" 1
192 1 2 DG H4' 1 2 DG H5'' . . 3.650 2.578 2.383 3.049 . 0 0 "[ . 1 . 2]" 1
193 1 2 DG H4' 1 2 DG H5' . . 3.620 2.532 2.406 3.044 . 0 0 "[ . 1 . 2]" 1
194 1 3 DG H1' 1 3 DG H2'' . . 3.730 2.359 2.284 2.424 . 0 0 "[ . 1 . 2]" 1
195 1 3 DG H1' 1 3 DG H2' . . 4.270 3.031 3.000 3.046 . 0 0 "[ . 1 . 2]" 1
196 1 3 DG H1' 1 3 DG H3' . . 4.910 3.822 3.689 3.943 . 0 0 "[ . 1 . 2]" 1
197 1 3 DG H2' 1 3 DG H2'' . . 3.280 1.785 1.775 1.794 . 0 0 "[ . 1 . 2]" 1
198 1 3 DG H2' 1 3 DG H3' . . 3.630 2.318 2.263 2.371 . 0 0 "[ . 1 . 2]" 1
199 1 3 DG H2' 1 3 DG H4' . . 4.960 3.834 3.784 3.875 . 0 0 "[ . 1 . 2]" 1
200 1 3 DG H2' 1 3 DG H8 . . 3.530 2.664 2.160 3.577 0.047 15 0 "[ . 1 . 2]" 1
201 1 3 DG H3' 1 3 DG H4' . . 3.500 2.860 2.711 3.006 . 0 0 "[ . 1 . 2]" 1
202 1 3 DG H5' 1 3 DG H8 . . 5.450 4.701 4.042 5.543 0.093 9 0 "[ . 1 . 2]" 1
203 1 4 DG H1' 1 4 DG H2' . . 4.360 3.017 2.947 3.057 . 0 0 "[ . 1 . 2]" 1
204 1 4 DG H1' 1 4 DG H8 . . 4.960 3.862 3.780 3.902 . 0 0 "[ . 1 . 2]" 1
205 1 4 DG H2' 1 4 DG H8 . . 3.640 2.870 2.341 3.442 . 0 0 "[ . 1 . 2]" 1
206 1 4 DG H2' 1 5 DC H5 . . 4.920 3.277 2.596 4.443 . 0 0 "[ . 1 . 2]" 1
207 1 5 DC H1' 1 5 DC H2'' . . 3.660 2.344 2.315 2.407 . 0 0 "[ . 1 . 2]" 1
208 1 5 DC H1' 1 5 DC H2' . . 4.500 3.027 3.013 3.052 . 0 0 "[ . 1 . 2]" 1
209 1 5 DC H1' 1 5 DC H3' . . 5.260 3.831 3.748 3.876 . 0 0 "[ . 1 . 2]" 1
210 1 5 DC H1' 1 5 DC H6 . . 5.060 3.721 3.669 3.751 . 0 0 "[ . 1 . 2]" 1
211 1 5 DC H2' 1 5 DC H2'' . . 3.390 1.787 1.782 1.795 . 0 0 "[ . 1 . 2]" 1
212 1 5 DC H2'' 1 5 DC H3' . . 4.070 2.746 2.719 2.881 . 0 0 "[ . 1 . 2]" 1
213 1 5 DC H2' 1 5 DC H3' . . 3.770 2.350 2.273 2.405 . 0 0 "[ . 1 . 2]" 1
214 1 5 DC H2' 1 5 DC H4' . . 5.500 3.840 3.814 3.880 . 0 0 "[ . 1 . 2]" 1
215 1 5 DC H5 1 5 DC H6 . . 3.520 2.455 2.451 2.460 . 0 0 "[ . 1 . 2]" 1
216 1 6 DG H1' 1 6 DG Q2' . . 3.830 2.317 2.165 2.351 . 0 0 "[ . 1 . 2]" 1
217 1 6 DG H1' 1 6 DG H3' . . 4.990 3.757 3.668 3.939 . 0 0 "[ . 1 . 2]" 1
218 1 6 DG H1' 1 6 DG H8 . . 4.970 3.892 3.827 3.910 . 0 0 "[ . 1 . 2]" 1
219 1 6 DG Q2' 1 6 DG H4' . . 5.200 3.423 2.796 3.499 . 0 0 "[ . 1 . 2]" 1
220 1 6 DG Q2' 1 6 DG H3' . . 3.730 2.226 2.201 2.309 . 0 0 "[ . 1 . 2]" 1
221 1 6 DG Q2' 1 6 DG H5'' . . 5.500 3.660 2.636 4.523 . 0 0 "[ . 1 . 2]" 1
222 1 6 DG H3' 1 6 DG H4' . . 3.940 2.859 2.754 3.005 . 0 0 "[ . 1 . 2]" 1
223 1 6 DG H3' 1 6 DG H5'' . . 3.850 2.742 2.579 3.721 . 0 0 "[ . 1 . 2]" 1
224 1 6 DG H4' 1 6 DG H5'' . . 3.450 2.573 2.316 3.050 . 0 0 "[ . 1 . 2]" 1
225 1 7 DG H1' 1 7 DG H2' . . 3.760 2.979 2.697 3.045 . 0 0 "[ . 1 . 2]" 1
226 1 7 DG H1' 1 7 DG H2'' . . 4.240 2.353 2.258 2.408 . 0 0 "[ . 1 . 2]" 1
227 1 7 DG H1' 1 7 DG H3' . . 4.910 3.812 3.743 3.905 . 0 0 "[ . 1 . 2]" 1
228 1 7 DG H1' 1 7 DG H8 . . 4.690 3.834 3.640 3.891 . 0 0 "[ . 1 . 2]" 1
229 1 7 DG H2' 1 7 DG H8 . . 3.720 3.004 2.424 3.873 0.153 18 0 "[ . 1 . 2]" 1
230 1 8 DG H1' 1 8 DG Q2' . . 4.170 2.262 2.178 2.322 . 0 0 "[ . 1 . 2]" 1
231 1 8 DG H1' 1 8 DG H3' . . 4.930 3.839 3.748 3.935 . 0 0 "[ . 1 . 2]" 1
232 1 8 DG Q2' 1 8 DG H4' . . 4.910 3.332 2.901 3.529 . 0 0 "[ . 1 . 2]" 1
233 1 8 DG Q2' 1 8 DG H3' . . 3.430 2.203 2.185 2.223 . 0 0 "[ . 1 . 2]" 1
234 1 8 DG H3' 1 8 DG H4' . . 3.690 2.896 2.719 3.023 . 0 0 "[ . 1 . 2]" 1
235 1 8 DG H4' 1 8 DG H5' . . 3.210 2.509 2.427 3.048 . 0 0 "[ . 1 . 2]" 1
236 1 8 DG H5' 1 8 DG H8 . . 5.120 4.971 3.664 5.581 0.461 14 0 "[ . 1 . 2]" 1
237 1 9 DG H1' 1 9 DG H2' . . 4.320 2.967 2.776 3.048 . 0 0 "[ . 1 . 2]" 1
238 1 9 DG H1' 1 9 DG H2'' . . 3.520 2.358 2.277 2.408 . 0 0 "[ . 1 . 2]" 1
239 1 9 DG H1' 1 9 DG H3' . . 5.190 3.811 3.746 3.932 . 0 0 "[ . 1 . 2]" 1
240 1 9 DG H1' 1 9 DG H5' . . 5.500 4.731 4.561 5.170 . 0 0 "[ . 1 . 2]" 1
241 1 9 DG H1' 1 9 DG H8 . . 4.960 3.864 3.747 3.904 . 0 0 "[ . 1 . 2]" 1
242 1 9 DG H2' 1 9 DG H2'' . . 3.290 1.790 1.784 1.794 . 0 0 "[ . 1 . 2]" 1
243 1 9 DG H2' 1 9 DG H3' . . 3.770 2.360 2.335 2.386 . 0 0 "[ . 1 . 2]" 1
244 1 9 DG H2' 1 9 DG H8 . . 3.590 2.983 2.490 3.572 . 0 0 "[ . 1 . 2]" 1
245 1 9 DG H2'' 1 9 DG H3' . . 4.150 2.827 2.715 3.043 . 0 0 "[ . 1 . 2]" 1
246 1 9 DG H2'' 1 9 DG H4' . . 4.800 3.633 2.708 4.103 . 0 0 "[ . 1 . 2]" 1
247 1 9 DG H2'' 1 9 DG H8 . . 4.340 4.190 3.812 4.624 0.284 14 0 "[ . 1 . 2]" 1
248 1 9 DG H3' 1 9 DG H4' . . 3.980 2.881 2.719 3.037 . 0 0 "[ . 1 . 2]" 1
249 1 9 DG H3' 1 9 DG H5' . . 4.090 3.324 2.348 3.697 . 0 0 "[ . 1 . 2]" 1
250 1 9 DG H5' 1 9 DG H8 . . 5.400 4.358 3.899 4.766 . 0 0 "[ . 1 . 2]" 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 50
_Distance_constraint_stats_list.Viol_count 978
_Distance_constraint_stats_list.Viol_total 3276.714
_Distance_constraint_stats_list.Viol_max 2.775
_Distance_constraint_stats_list.Viol_rms 0.1782
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1638
_Distance_constraint_stats_list.Viol_average_violations_only 0.1675
_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 12.364 2.230 20 1 "[ . 1 . +]"
1 2 DG 15.583 0.261 20 0 "[ . 1 . 2]"
1 3 DG 15.909 0.274 11 0 "[ . 1 . 2]"
1 4 DG 15.957 0.246 19 0 "[ . 1 . 2]"
1 5 DC 18.116 0.324 11 0 "[ . 1 . 2]"
1 6 DG 17.779 0.300 16 0 "[ . 1 . 2]"
1 7 DG 29.886 2.775 14 1 "[ . 1 +. 2]"
1 8 DG 18.910 0.317 13 0 "[ . 1 . 2]"
1 9 DG 19.330 0.308 18 0 "[ . 1 . 2]"
2 1 DC 19.330 0.308 18 0 "[ . 1 . 2]"
2 2 DC 18.910 0.317 13 0 "[ . 1 . 2]"
2 3 DC 29.886 2.775 14 1 "[ . 1 +. 2]"
2 4 DC 17.779 0.300 16 0 "[ . 1 . 2]"
2 5 DG 18.116 0.324 11 0 "[ . 1 . 2]"
2 6 DC 15.957 0.246 19 0 "[ . 1 . 2]"
2 7 DC 15.909 0.274 11 0 "[ . 1 . 2]"
2 8 DC 15.583 0.261 20 0 "[ . 1 . 2]"
2 9 DA 12.364 2.230 20 1 "[ . 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 H3 2 9 DA N1 . . 1.800 2.063 1.907 4.030 2.230 20 1 "[ . 1 . +]" 2
2 1 1 DT N3 2 9 DA N1 . . 2.700 3.055 2.904 4.892 2.192 20 1 "[ . 1 . +]" 2
3 1 2 DG H21 2 8 DC O2 . . 1.800 1.826 1.792 1.879 0.079 5 0 "[ . 1 . 2]" 2
4 1 2 DG N2 2 8 DC O2 . . 2.700 2.832 2.798 2.886 0.186 5 0 "[ . 1 . 2]" 2
5 1 2 DG H1 2 8 DC N3 . . 1.800 1.928 1.903 1.963 0.163 20 0 "[ . 1 . 2]" 2
6 1 2 DG N1 2 8 DC N3 . . 2.700 2.929 2.908 2.961 0.261 20 0 "[ . 1 . 2]" 2
7 1 2 DG O6 2 8 DC H41 . . 1.800 1.879 1.833 1.942 0.142 16 0 "[ . 1 . 2]" 2
8 1 2 DG O6 2 8 DC N4 . . 2.700 2.884 2.842 2.935 0.235 16 0 "[ . 1 . 2]" 2
9 1 3 DG H21 2 7 DC O2 . . 1.800 1.822 1.807 1.865 0.065 16 0 "[ . 1 . 2]" 2
10 1 3 DG N2 2 7 DC O2 . . 2.700 2.824 2.801 2.873 0.173 16 0 "[ . 1 . 2]" 2
11 1 3 DG H1 2 7 DC N3 . . 1.800 1.920 1.904 1.940 0.140 5 0 "[ . 1 . 2]" 2
12 1 3 DG N1 2 7 DC N3 . . 2.700 2.919 2.905 2.935 0.235 2 0 "[ . 1 . 2]" 2
13 1 3 DG O6 2 7 DC H41 . . 1.800 1.902 1.821 1.969 0.169 11 0 "[ . 1 . 2]" 2
14 1 3 DG O6 2 7 DC N4 . . 2.700 2.908 2.825 2.974 0.274 11 0 "[ . 1 . 2]" 2
15 1 4 DG H21 2 6 DC O2 . . 1.800 1.826 1.810 1.850 0.050 17 0 "[ . 1 . 2]" 2
16 1 4 DG N2 2 6 DC O2 . . 2.700 2.827 2.815 2.847 0.147 17 0 "[ . 1 . 2]" 2
17 1 4 DG H1 2 6 DC N3 . . 1.800 1.940 1.920 1.975 0.175 15 0 "[ . 1 . 2]" 2
18 1 4 DG N1 2 6 DC N3 . . 2.700 2.937 2.922 2.946 0.246 19 0 "[ . 1 . 2]" 2
19 1 4 DG O6 2 6 DC H41 . . 1.800 1.881 1.860 1.925 0.125 19 0 "[ . 1 . 2]" 2
20 1 4 DG O6 2 6 DC N4 . . 2.700 2.887 2.867 2.930 0.230 19 0 "[ . 1 . 2]" 2
21 1 5 DC O2 2 5 DG H21 . . 1.800 1.812 1.798 1.841 0.041 1 0 "[ . 1 . 2]" 2
22 1 5 DC O2 2 5 DG N2 . . 2.700 2.810 2.791 2.842 0.142 1 0 "[ . 1 . 2]" 2
23 1 5 DC N3 2 5 DG H1 . . 1.800 1.955 1.935 1.988 0.188 11 0 "[ . 1 . 2]" 2
24 1 5 DC N3 2 5 DG N1 . . 2.700 2.946 2.923 2.978 0.278 11 0 "[ . 1 . 2]" 2
25 1 5 DC H41 2 5 DG O6 . . 1.800 1.938 1.889 2.025 0.225 11 0 "[ . 1 . 2]" 2
26 1 5 DC N4 2 5 DG O6 . . 2.700 2.945 2.898 3.024 0.324 11 0 "[ . 1 . 2]" 2
27 1 6 DG H21 2 4 DC O2 . . 1.800 1.818 1.781 1.835 0.035 13 0 "[ . 1 . 2]" 2
28 1 6 DG N2 2 4 DC O2 . . 2.700 2.822 2.786 2.842 0.142 6 0 "[ . 1 . 2]" 2
29 1 6 DG H1 2 4 DC N3 . . 1.800 1.939 1.924 1.956 0.156 11 0 "[ . 1 . 2]" 2
30 1 6 DG N1 2 4 DC N3 . . 2.700 2.939 2.926 2.952 0.252 11 0 "[ . 1 . 2]" 2
31 1 6 DG O6 2 4 DC H41 . . 1.800 1.931 1.899 1.991 0.191 16 0 "[ . 1 . 2]" 2
32 1 6 DG O6 2 4 DC N4 . . 2.700 2.939 2.909 3.000 0.300 16 0 "[ . 1 . 2]" 2
33 1 7 DG H21 2 3 DC O2 . . 1.800 1.801 1.786 1.855 0.055 14 0 "[ . 1 . 2]" 2
34 1 7 DG N2 2 3 DC O2 . . 2.700 2.790 2.767 2.819 0.119 18 0 "[ . 1 . 2]" 2
35 1 7 DG H1 2 3 DC N3 . . 1.800 2.032 1.943 3.062 1.262 14 1 "[ . 1 +. 2]" 2
36 1 7 DG N1 2 3 DC N3 . . 2.700 3.019 2.926 4.044 1.344 14 1 "[ . 1 +. 2]" 2
37 1 7 DG O6 2 3 DC H41 . . 1.800 2.174 1.976 4.575 2.775 14 1 "[ . 1 +. 2]" 2
38 1 7 DG O6 2 3 DC N4 . . 2.700 3.173 2.983 5.429 2.729 14 1 "[ . 1 +. 2]" 2
39 1 8 DG H21 2 2 DC O2 . . 1.800 1.815 1.794 1.872 0.072 18 0 "[ . 1 . 2]" 2
40 1 8 DG N2 2 2 DC O2 . . 2.700 2.811 2.785 2.878 0.178 18 0 "[ . 1 . 2]" 2
41 1 8 DG H1 2 2 DC N3 . . 1.800 1.960 1.945 1.977 0.177 14 0 "[ . 1 . 2]" 2
42 1 8 DG N1 2 2 DC N3 . . 2.700 2.954 2.946 2.973 0.273 18 0 "[ . 1 . 2]" 2
43 1 8 DG O6 2 2 DC H41 . . 1.800 1.948 1.916 2.015 0.215 13 0 "[ . 1 . 2]" 2
44 1 8 DG O6 2 2 DC N4 . . 2.700 2.957 2.925 3.017 0.317 13 0 "[ . 1 . 2]" 2
45 1 9 DG H21 2 1 DC O2 . . 1.800 1.821 1.804 1.830 0.030 2 0 "[ . 1 . 2]" 2
46 1 9 DG N2 2 1 DC O2 . . 2.700 2.826 2.802 2.837 0.137 2 0 "[ . 1 . 2]" 2
47 1 9 DG H1 2 1 DC N3 . . 1.800 1.960 1.950 1.972 0.172 3 0 "[ . 1 . 2]" 2
48 1 9 DG N1 2 1 DC N3 . . 2.700 2.959 2.952 2.966 0.266 18 0 "[ . 1 . 2]" 2
49 1 9 DG O6 2 1 DC H41 . . 1.800 1.947 1.927 2.008 0.208 18 0 "[ . 1 . 2]" 2
50 1 9 DG O6 2 1 DC N4 . . 2.700 2.954 2.935 3.008 0.308 18 0 "[ . 1 . 2]" 2
stop_
save_
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