NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
517762 |
2la9   |
17517 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2la9
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 275
_Distance_constraint_stats_list.Viol_count 409
_Distance_constraint_stats_list.Viol_total 673.567
_Distance_constraint_stats_list.Viol_max 1.360
_Distance_constraint_stats_list.Viol_rms 0.1466
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0383
_Distance_constraint_stats_list.Viol_average_violations_only 0.2059
_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 G 3.247 0.429 4 0 "[ . ]"
1 2 G 21.525 0.832 8 8 [***-***+]
1 3 G 31.430 1.251 8 8 [***-***+]
1 4 G 18.154 1.251 8 8 [*****-*+]
1 5 A 1.318 0.048 7 0 "[ . ]"
1 6 C 1.539 0.151 1 0 "[ . ]"
1 7 U 4.602 0.321 4 0 "[ . ]"
1 8 G 5.833 0.321 4 0 "[ . ]"
1 9 U 1.492 0.103 1 0 "[ . ]"
1 10 A 1.912 0.175 2 0 "[ . ]"
1 11 A 5.324 0.252 6 0 "[ . ]"
1 12 A 11.818 1.360 3 8 [**+-****]
1 13 PSU 23.183 1.360 3 8 [**+**-**]
1 14 C 2.728 0.136 2 0 "[ . ]"
1 15 C 5.031 0.332 8 0 "[ . ]"
1 16 C 8.384 0.382 4 0 "[ . ]"
1 17 C 8.868 0.468 8 0 "[ . ]"
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 G H1 1 17 C H42 5.000 . 5.000 3.520 3.501 3.548 . 0 0 "[ . ]" 1
2 1 1 G H1 1 17 C H41 5.000 . 5.000 1.894 1.872 1.932 . 0 0 "[ . ]" 1
3 1 1 G H1 1 17 C H6 6.000 . 6.000 5.820 5.801 5.836 . 0 0 "[ . ]" 1
4 1 1 G H1 1 17 C H5 6.000 . 6.000 4.828 4.817 4.834 . 0 0 "[ . ]" 1
5 1 2 G H1 1 3 G H1 6.000 . 6.000 3.220 3.110 3.297 . 0 0 "[ . ]" 1
6 1 2 G H1 1 17 C H42 6.000 . 6.000 4.833 4.753 4.956 . 0 0 "[ . ]" 1
7 1 2 G H1 1 16 C H42 5.000 . 5.000 3.601 3.418 3.751 . 0 0 "[ . ]" 1
8 1 2 G H1 1 16 C H41 5.000 . 5.000 2.058 1.820 2.251 . 0 0 "[ . ]" 1
9 1 2 G H1 1 16 C H6 6.000 . 6.000 5.652 5.581 5.749 . 0 0 "[ . ]" 1
10 1 2 G H1 1 16 C H5 6.000 . 6.000 4.769 4.729 4.807 . 0 0 "[ . ]" 1
11 1 2 G H1 1 17 C H6 6.000 . 6.000 6.430 6.377 6.468 0.468 8 0 "[ . ]" 1
12 1 2 G H1 1 17 C H5 6.000 . 6.000 5.604 5.562 5.669 . 0 0 "[ . ]" 1
13 1 2 G H1 1 3 G H8 7.000 . 7.000 7.318 7.282 7.340 0.340 4 0 "[ . ]" 1
14 1 2 G H1 1 16 C H1' 7.000 . 7.000 5.406 5.198 5.669 . 0 0 "[ . ]" 1
15 1 1 G H1' 1 2 G H1 6.000 . 6.000 6.406 6.379 6.429 0.429 4 0 "[ . ]" 1
16 1 2 G H1 1 3 G H1' 6.000 . 6.000 6.270 6.248 6.304 0.304 4 0 "[ . ]" 1
17 1 3 G H1 1 4 G H1 6.000 . 6.000 3.252 3.200 3.277 . 0 0 "[ . ]" 1
18 1 3 G H1 1 16 C H41 6.000 . 6.000 3.473 3.198 3.696 . 0 0 "[ . ]" 1
19 1 3 G H1 1 15 C H42 5.000 . 5.000 3.387 3.376 3.398 . 0 0 "[ . ]" 1
20 1 3 G H1 1 15 C H41 5.000 . 5.000 1.811 1.805 1.821 . 0 0 "[ . ]" 1
21 1 3 G H1 1 15 C H6 6.000 . 6.000 5.763 5.757 5.768 . 0 0 "[ . ]" 1
22 1 3 G H1 1 15 C H5 6.000 . 6.000 4.717 4.708 4.726 . 0 0 "[ . ]" 1
23 1 3 G H1 1 16 C H6 6.000 . 6.000 6.234 6.204 6.289 0.289 7 0 "[ . ]" 1
24 1 3 G H1 1 16 C H5 6.000 . 6.000 5.423 5.292 5.579 . 0 0 "[ . ]" 1
25 1 3 G H1 1 4 G H8 7.000 . 7.000 7.287 7.267 7.299 0.299 7 0 "[ . ]" 1
26 1 3 G H1 1 15 C H1' 7.000 . 7.000 5.861 5.849 5.874 . 0 0 "[ . ]" 1
27 1 2 G H1' 1 3 G H1 6.000 . 6.000 6.820 6.803 6.832 0.832 8 8 [***-***+] 1
28 1 3 G H1 1 4 G H1' 6.000 . 6.000 6.232 6.212 6.246 0.246 7 0 "[ . ]" 1
29 1 4 G H1 1 13 PSU HN3 7.000 . 7.000 4.935 4.884 5.017 . 0 0 "[ . ]" 1
30 1 4 G H1 1 15 C H41 6.000 . 6.000 2.659 2.645 2.672 . 0 0 "[ . ]" 1
31 1 4 G H1 1 14 C H42 5.000 . 5.000 3.375 3.362 3.381 . 0 0 "[ . ]" 1
32 1 4 G H1 1 14 C H41 5.000 . 5.000 1.791 1.780 1.798 0.020 6 0 "[ . ]" 1
33 1 4 G H1 1 14 C H5 6.000 . 6.000 4.738 4.734 4.743 . 0 0 "[ . ]" 1
34 1 4 G H1 1 14 C H6 6.000 . 6.000 5.809 5.802 5.814 . 0 0 "[ . ]" 1
35 1 4 G H1 1 15 C H5 6.000 . 6.000 5.021 4.997 5.032 . 0 0 "[ . ]" 1
36 1 4 G H1 1 15 C H6 6.000 . 6.000 6.317 6.298 6.332 0.332 8 0 "[ . ]" 1
37 1 4 G H1 1 5 A H2 6.000 . 6.000 4.488 4.409 4.594 . 0 0 "[ . ]" 1
38 1 4 G H1 1 5 A H8 7.000 . 7.000 7.035 7.019 7.048 0.048 7 0 "[ . ]" 1
39 1 4 G H1 1 14 C H1' 7.000 . 7.000 5.946 5.933 5.967 . 0 0 "[ . ]" 1
40 1 3 G H1' 1 4 G H1 6.000 . 6.000 7.234 7.212 7.251 1.251 8 8 [*****-*+] 1
41 1 4 G H1 1 5 A H1' 6.000 . 6.000 5.991 5.957 6.025 0.025 7 0 "[ . ]" 1
42 1 5 A H2 1 13 PSU HN3 3.000 . 3.000 2.588 2.512 2.626 . 0 0 "[ . ]" 1
43 1 13 PSU HN3 1 14 C H41 7.000 . 7.000 4.301 4.202 4.430 . 0 0 "[ . ]" 1
44 1 13 PSU HN3 1 14 C H6 7.000 . 7.000 5.558 5.501 5.603 . 0 0 "[ . ]" 1
45 1 5 A H62 1 13 PSU HN3 5.000 . 5.000 4.942 4.918 5.000 . 8 0 "[ . ]" 1
46 1 13 PSU HN3 1 14 C H42 7.000 . 7.000 4.570 4.450 4.712 . 0 0 "[ . ]" 1
47 1 13 PSU N1 1 13 PSU P 5.000 4.000 5.400 4.977 4.939 5.003 . 0 0 "[ . ]" 1
48 1 13 PSU H1' 1 13 PSU P 4.500 4.000 5.000 5.854 5.841 5.862 0.862 4 8 [***+-***] 1
49 1 12 A P 1 13 PSU N1 5.500 4.500 6.000 5.937 5.924 5.960 . 0 0 "[ . ]" 1
50 1 1 G H8 1 2 G H8 5.000 . 5.000 4.645 4.470 4.809 . 0 0 "[ . ]" 1
51 1 2 G H8 1 3 G H8 5.000 . 5.000 5.248 5.210 5.275 0.275 5 0 "[ . ]" 1
52 1 3 G H8 1 4 G H8 5.000 . 5.000 4.268 4.194 4.367 . 0 0 "[ . ]" 1
53 1 4 G H8 1 5 A H8 5.000 . 5.000 4.661 4.634 4.695 . 0 0 "[ . ]" 1
54 1 5 A H8 1 6 C H6 5.000 . 5.000 4.943 4.879 5.017 0.017 7 0 "[ . ]" 1
55 1 6 C H6 1 7 U H6 5.000 . 5.000 4.710 4.628 4.791 . 0 0 "[ . ]" 1
56 1 7 U H6 1 8 G H8 4.000 . 4.000 2.755 2.440 3.009 . 0 0 "[ . ]" 1
57 1 9 U H6 1 10 A H8 6.000 . 6.000 6.029 6.005 6.057 0.057 3 0 "[ . ]" 1
58 1 10 A H8 1 11 A H8 5.000 . 5.000 4.041 3.905 4.141 . 0 0 "[ . ]" 1
59 1 11 A H8 1 12 A H8 5.000 . 5.000 5.086 5.067 5.118 0.118 6 0 "[ . ]" 1
60 1 13 PSU H6 1 14 C H6 5.000 . 5.000 5.081 5.052 5.125 0.125 7 0 "[ . ]" 1
61 1 14 C H6 1 15 C H6 5.000 . 5.000 5.130 5.115 5.136 0.136 2 0 "[ . ]" 1
62 1 16 C H6 1 17 C H6 5.000 . 5.000 3.549 3.496 3.596 . 0 0 "[ . ]" 1
63 1 5 A H2 1 6 C H1' 4.000 . 4.000 3.865 3.755 4.003 0.003 7 0 "[ . ]" 1
64 1 5 A H1' 1 5 A H2 7.000 . 7.000 4.765 4.758 4.777 . 0 0 "[ . ]" 1
65 1 5 A H2 1 14 C H1' 5.000 . 5.000 4.860 4.773 4.894 . 0 0 "[ . ]" 1
66 1 10 A H2 1 11 A H1' 5.000 . 5.000 4.599 4.019 4.892 . 0 0 "[ . ]" 1
67 1 11 A H2 1 12 A H1' 5.000 . 5.000 4.902 4.831 4.967 . 0 0 "[ . ]" 1
68 1 12 A H2 1 13 PSU H1' 4.000 . 4.000 3.928 3.861 4.010 0.010 8 0 "[ . ]" 1
69 1 7 U H1' 1 12 A H2 7.000 . 7.000 4.719 4.499 5.255 . 0 0 "[ . ]" 1
70 1 6 C H5 1 6 C H6 3.000 . 3.000 2.451 2.450 2.452 . 0 0 "[ . ]" 1
71 1 6 C H6 1 7 U H5 7.000 . 7.000 4.043 3.964 4.180 . 0 0 "[ . ]" 1
72 1 7 U H5 1 8 G H8 5.000 . 5.000 3.359 3.161 3.562 . 0 0 "[ . ]" 1
73 1 7 U H5 1 7 U H6 3.000 . 3.000 2.427 2.426 2.427 . 0 0 "[ . ]" 1
74 1 9 U H5 1 9 U H6 3.000 . 3.000 2.427 2.426 2.427 . 0 0 "[ . ]" 1
75 1 12 A H8 1 13 PSU H1' 6.000 . 6.000 7.309 7.262 7.360 1.360 3 8 [**+-****] 1
76 1 13 PSU H1' 1 13 PSU H6 3.000 . 3.000 3.501 3.498 3.506 0.506 7 5 "[* *.-+*]" 1
77 1 13 PSU H6 1 14 C H5 6.000 . 6.000 4.152 4.067 4.327 . 0 0 "[ . ]" 1
78 1 14 C H5 1 14 C H6 3.000 . 3.000 2.451 2.451 2.451 . 0 0 "[ . ]" 1
79 1 14 C H6 1 15 C H5 6.000 . 6.000 3.374 3.358 3.403 . 0 0 "[ . ]" 1
80 1 16 C H5 1 16 C H6 3.000 . 3.000 2.451 2.451 2.452 . 0 0 "[ . ]" 1
81 1 15 C H6 1 16 C H5 6.000 . 6.000 3.822 3.774 3.926 . 0 0 "[ . ]" 1
82 1 16 C H6 1 17 C H5 6.000 . 6.000 2.670 2.605 2.763 . 0 0 "[ . ]" 1
83 1 17 C H5 1 17 C H6 3.000 . 3.000 2.451 2.450 2.452 . 0 0 "[ . ]" 1
84 1 1 G H1' 1 1 G H8 5.000 . 5.000 3.937 3.932 3.941 . 0 0 "[ . ]" 1
85 1 1 G H1' 1 2 G H8 5.000 . 5.000 4.265 4.049 4.439 . 0 0 "[ . ]" 1
86 1 2 G H1' 1 2 G H8 5.000 . 5.000 3.932 3.926 3.940 . 0 0 "[ . ]" 1
87 1 2 G H1' 1 3 G H8 5.000 . 5.000 4.082 3.959 4.185 . 0 0 "[ . ]" 1
88 1 3 G H1' 1 3 G H8 5.000 . 5.000 3.813 3.802 3.826 . 0 0 "[ . ]" 1
89 1 3 G H1' 1 4 G H8 5.000 . 5.000 4.864 4.836 4.888 . 0 0 "[ . ]" 1
90 1 4 G H1' 1 4 G H8 5.000 . 5.000 3.781 3.777 3.785 . 0 0 "[ . ]" 1
91 1 4 G H1' 1 5 A H8 5.000 . 5.000 4.996 4.982 5.008 0.008 7 0 "[ . ]" 1
92 1 5 A H1' 1 5 A H8 5.000 . 5.000 3.725 3.718 3.730 . 0 0 "[ . ]" 1
93 1 5 A H1' 1 6 C H6 5.000 . 5.000 5.018 4.993 5.043 0.043 7 0 "[ . ]" 1
94 1 6 C H1' 1 6 C H6 5.000 . 5.000 3.559 3.546 3.570 . 0 0 "[ . ]" 1
95 1 6 C H1' 1 7 U H6 6.000 . 6.000 5.096 4.994 5.197 . 0 0 "[ . ]" 1
96 1 7 U H1' 1 7 U H6 4.000 . 4.000 3.639 3.631 3.652 . 0 0 "[ . ]" 1
97 1 7 U H1' 1 8 G H8 5.000 . 5.000 5.294 5.273 5.321 0.321 4 0 "[ . ]" 1
98 1 8 G H1' 1 8 G H8 4.000 . 4.000 3.451 3.412 3.487 . 0 0 "[ . ]" 1
99 1 8 G H1' 1 9 U H6 5.000 . 5.000 4.974 4.847 5.026 0.026 3 0 "[ . ]" 1
100 1 9 U H1' 1 9 U H6 4.000 . 4.000 3.488 3.465 3.541 . 0 0 "[ . ]" 1
101 1 9 U H1' 1 10 A H8 6.000 . 6.000 4.295 4.050 4.427 . 0 0 "[ . ]" 1
102 1 10 A H1' 1 10 A H8 4.000 . 4.000 3.877 3.857 3.894 . 0 0 "[ . ]" 1
103 1 10 A H1' 1 11 A H8 5.000 . 5.000 4.987 4.942 5.024 0.024 8 0 "[ . ]" 1
104 1 11 A H1' 1 11 A H8 5.000 . 5.000 3.739 3.721 3.748 . 0 0 "[ . ]" 1
105 1 11 A H1' 1 12 A H8 6.000 . 6.000 4.942 4.924 4.955 . 0 0 "[ . ]" 1
106 1 12 A H1' 1 12 A H8 6.000 . 6.000 3.669 3.666 3.678 . 0 0 "[ . ]" 1
107 1 12 A H1' 1 13 PSU H6 6.000 . 6.000 4.951 4.934 4.980 . 0 0 "[ . ]" 1
108 1 13 PSU H1' 1 14 C H6 5.000 . 5.000 5.005 4.993 5.013 0.013 7 0 "[ . ]" 1
109 1 14 C H1' 1 14 C H6 5.000 . 5.000 3.476 3.471 3.480 . 0 0 "[ . ]" 1
110 1 14 C H1' 1 15 C H6 5.000 . 5.000 5.030 5.020 5.034 0.034 7 0 "[ . ]" 1
111 1 15 C H1' 1 15 C H6 5.000 . 5.000 3.508 3.505 3.512 . 0 0 "[ . ]" 1
112 1 15 C H1' 1 16 C H6 5.000 . 5.000 5.044 5.027 5.065 0.065 7 0 "[ . ]" 1
113 1 16 C H1' 1 16 C H6 5.000 . 5.000 3.667 3.664 3.669 . 0 0 "[ . ]" 1
114 1 16 C H1' 1 17 C H6 5.000 . 5.000 4.899 4.791 4.980 . 0 0 "[ . ]" 1
115 1 17 C H1' 1 17 C H6 5.000 . 5.000 3.539 3.507 3.557 . 0 0 "[ . ]" 1
116 1 1 G H2' 1 1 G H8 5.000 . 5.000 2.809 2.772 2.875 . 0 0 "[ . ]" 1
117 1 1 G H2' 1 2 G H8 5.000 . 5.000 2.287 2.266 2.323 . 0 0 "[ . ]" 1
118 1 2 G H2' 1 2 G H8 5.000 . 5.000 3.100 3.042 3.149 . 0 0 "[ . ]" 1
119 1 2 G H2' 1 3 G H8 5.000 . 5.000 2.222 2.214 2.236 . 0 0 "[ . ]" 1
120 1 3 G H2' 1 3 G H8 5.000 . 5.000 3.890 3.851 3.928 . 0 0 "[ . ]" 1
121 1 3 G H2' 1 4 G H8 5.000 . 5.000 2.363 2.338 2.380 . 0 0 "[ . ]" 1
122 1 4 G H2' 1 4 G H8 5.000 . 5.000 3.999 3.987 4.008 . 0 0 "[ . ]" 1
123 1 4 G H2' 1 5 A H8 5.000 . 5.000 2.390 2.380 2.399 . 0 0 "[ . ]" 1
124 1 5 A H2' 1 5 A H8 5.000 . 5.000 4.104 4.089 4.121 . 0 0 "[ . ]" 1
125 1 5 A H2' 1 6 C H6 5.000 . 5.000 2.381 2.353 2.407 . 0 0 "[ . ]" 1
126 1 6 C H2' 1 6 C H6 4.000 . 4.000 3.896 3.857 3.924 . 0 0 "[ . ]" 1
127 1 6 C H2' 1 7 U H6 4.000 . 4.000 2.476 2.373 2.595 . 0 0 "[ . ]" 1
128 1 7 U H2' 1 7 U H6 4.000 . 4.000 3.544 3.476 3.585 . 0 0 "[ . ]" 1
129 1 7 U H2' 1 8 G H8 5.000 . 5.000 3.506 3.315 3.791 . 0 0 "[ . ]" 1
130 1 8 G H2' 1 8 G H8 5.000 . 5.000 4.472 4.436 4.508 . 0 0 "[ . ]" 1
131 1 8 G H2' 1 9 U H6 6.000 . 6.000 2.834 2.739 2.936 . 0 0 "[ . ]" 1
132 1 9 U H2' 1 9 U H6 4.000 . 4.000 4.031 3.924 4.066 0.066 3 0 "[ . ]" 1
133 1 9 U H2' 1 10 A H8 4.000 . 4.000 3.923 3.595 4.065 0.065 1 0 "[ . ]" 1
134 1 10 A H2' 1 10 A H8 5.000 . 5.000 3.562 3.460 3.679 . 0 0 "[ . ]" 1
135 1 10 A H2' 1 11 A H8 5.000 . 5.000 2.327 2.318 2.340 . 0 0 "[ . ]" 1
136 1 11 A H2' 1 11 A H8 5.000 . 5.000 4.107 4.085 4.153 . 0 0 "[ . ]" 1
137 1 11 A H2' 1 12 A H8 5.000 . 5.000 2.315 2.306 2.323 . 0 0 "[ . ]" 1
138 1 12 A H2' 1 12 A H8 5.000 . 5.000 4.238 4.225 4.248 . 0 0 "[ . ]" 1
139 1 12 A H2' 1 13 PSU H6 5.000 . 5.000 2.346 2.336 2.365 . 0 0 "[ . ]" 1
140 1 13 PSU H2' 1 13 PSU H6 5.000 . 5.000 4.002 3.988 4.015 . 0 0 "[ . ]" 1
141 1 13 PSU H2' 1 14 C H6 5.000 . 5.000 2.311 2.302 2.320 . 0 0 "[ . ]" 1
142 1 14 C H2' 1 14 C H6 5.000 . 5.000 4.081 4.077 4.093 . 0 0 "[ . ]" 1
143 1 14 C H2' 1 15 C H6 5.000 . 5.000 2.400 2.388 2.408 . 0 0 "[ . ]" 1
144 1 15 C H2' 1 15 C H6 5.000 . 5.000 4.036 4.028 4.045 . 0 0 "[ . ]" 1
145 1 16 C H2' 1 16 C H6 5.000 . 5.000 3.513 3.499 3.530 . 0 0 "[ . ]" 1
146 1 16 C H2' 1 17 C H6 5.000 . 5.000 2.432 2.332 2.532 . 0 0 "[ . ]" 1
147 1 17 C H2' 1 17 C H6 5.000 . 5.000 3.952 3.920 4.010 . 0 0 "[ . ]" 1
148 1 2 G H3' 1 2 G H8 4.000 . 4.000 2.733 2.656 2.839 . 0 0 "[ . ]" 1
149 1 2 G H3' 1 3 G H8 4.000 . 4.000 4.037 4.015 4.048 0.048 4 0 "[ . ]" 1
150 1 3 G H3' 1 3 G H8 4.000 . 4.000 2.627 2.582 2.673 . 0 0 "[ . ]" 1
151 1 3 G H3' 1 4 G H8 4.000 . 4.000 2.375 2.340 2.407 . 0 0 "[ . ]" 1
152 1 4 G H3' 1 4 G H8 4.000 . 4.000 2.995 2.982 3.023 . 0 0 "[ . ]" 1
153 1 4 G H3' 1 5 A H8 4.000 . 4.000 2.343 2.339 2.354 . 0 0 "[ . ]" 1
154 1 5 A H3' 1 5 A H8 4.000 . 4.000 3.289 3.259 3.317 . 0 0 "[ . ]" 1
155 1 5 A H3' 1 6 C H6 4.000 . 4.000 2.336 2.331 2.340 . 0 0 "[ . ]" 1
156 1 6 C H3' 1 6 C H6 4.000 . 4.000 3.030 3.012 3.079 . 0 0 "[ . ]" 1
157 1 6 C H3' 1 7 U H6 4.000 . 4.000 2.346 2.322 2.366 . 0 0 "[ . ]" 1
158 1 7 U H3' 1 7 U H6 4.000 . 4.000 2.560 2.481 2.662 . 0 0 "[ . ]" 1
159 1 7 U H3' 1 8 G H8 4.000 . 4.000 2.332 2.320 2.345 . 0 0 "[ . ]" 1
160 1 8 G H3' 1 8 G H8 4.000 . 4.000 4.104 4.054 4.166 0.166 1 0 "[ . ]" 1
161 1 8 G H3' 1 9 U H6 4.000 . 4.000 3.561 3.396 3.797 . 0 0 "[ . ]" 1
162 1 9 U H3' 1 9 U H6 5.000 . 5.000 3.269 3.074 3.382 . 0 0 "[ . ]" 1
163 1 9 U H3' 1 10 A H8 5.000 . 5.000 3.910 3.808 3.993 . 0 0 "[ . ]" 1
164 1 10 A H3' 1 10 A H8 5.000 . 5.000 2.621 2.540 2.682 . 0 0 "[ . ]" 1
165 1 10 A H3' 1 11 A H8 5.000 . 5.000 2.451 2.340 2.554 . 0 0 "[ . ]" 1
166 1 12 A H3' 1 12 A H8 4.000 . 4.000 3.432 3.391 3.458 . 0 0 "[ . ]" 1
167 1 12 A H3' 1 13 PSU H6 4.000 . 4.000 2.331 2.326 2.336 . 0 0 "[ . ]" 1
168 1 13 PSU H3' 1 13 PSU H6 4.000 . 4.000 3.233 3.204 3.254 . 0 0 "[ . ]" 1
169 1 13 PSU H3' 1 14 C H6 4.000 . 4.000 2.517 2.492 2.579 . 0 0 "[ . ]" 1
170 1 14 C H3' 1 14 C H6 4.000 . 4.000 3.329 3.317 3.339 . 0 0 "[ . ]" 1
171 1 14 C H3' 1 15 C H6 4.000 . 4.000 2.341 2.336 2.347 . 0 0 "[ . ]" 1
172 1 15 C H3' 1 15 C H6 4.000 . 4.000 3.169 3.147 3.184 . 0 0 "[ . ]" 1
173 1 15 C H3' 1 16 C H6 4.000 . 4.000 2.629 2.596 2.684 . 0 0 "[ . ]" 1
174 1 16 C H3' 1 16 C H6 4.000 . 4.000 2.463 2.447 2.493 . 0 0 "[ . ]" 1
175 1 16 C H3' 1 17 C H6 4.000 . 4.000 2.126 2.108 2.136 . 0 0 "[ . ]" 1
176 1 17 C H3' 1 17 C H6 4.000 . 4.000 3.218 3.162 3.303 . 0 0 "[ . ]" 1
177 1 2 G H4' 1 2 G H8 5.000 . 5.000 4.621 4.543 4.708 . 0 0 "[ . ]" 1
178 1 2 G H4' 1 3 G H8 5.000 . 5.000 5.161 5.047 5.238 0.238 5 0 "[ . ]" 1
179 1 3 G H4' 1 3 G H8 5.000 . 5.000 4.021 3.987 4.037 . 0 0 "[ . ]" 1
180 1 3 G H4' 1 4 G H8 5.000 . 5.000 5.086 5.067 5.098 0.098 2 0 "[ . ]" 1
181 1 4 G H4' 1 4 G H8 5.000 . 5.000 4.176 4.160 4.184 . 0 0 "[ . ]" 1
182 1 4 G H4' 1 5 A H8 5.000 . 5.000 5.039 5.032 5.046 0.046 1 0 "[ . ]" 1
183 1 5 A H4' 1 5 A H8 5.000 . 5.000 4.281 4.269 4.295 . 0 0 "[ . ]" 1
184 1 5 A H4' 1 6 C H6 5.000 . 5.000 5.018 5.002 5.035 0.035 1 0 "[ . ]" 1
185 1 6 C H4' 1 6 C H6 5.000 . 5.000 3.957 3.944 3.972 . 0 0 "[ . ]" 1
186 1 6 C H4' 1 7 U H6 5.000 . 5.000 5.097 5.068 5.151 0.151 1 0 "[ . ]" 1
187 1 7 U H4' 1 7 U H6 5.000 . 5.000 3.896 3.863 3.941 . 0 0 "[ . ]" 1
188 1 7 U H4' 1 8 G H8 6.000 . 6.000 5.215 5.045 5.304 . 0 0 "[ . ]" 1
189 1 8 G H4' 1 8 G H8 5.000 . 5.000 4.504 4.497 4.510 . 0 0 "[ . ]" 1
190 1 8 G H4' 1 9 U H6 5.000 . 5.000 4.632 4.487 4.760 . 0 0 "[ . ]" 1
191 1 9 U H4' 1 9 U H6 5.000 . 5.000 4.009 3.977 4.052 . 0 0 "[ . ]" 1
192 1 9 U H4' 1 10 A H8 5.000 . 5.000 2.503 2.336 2.847 . 0 0 "[ . ]" 1
193 1 10 A H4' 1 10 A H8 5.000 . 5.000 4.273 4.188 4.331 . 0 0 "[ . ]" 1
194 1 10 A H4' 1 11 A H8 5.000 . 5.000 5.138 5.092 5.175 0.175 2 0 "[ . ]" 1
195 1 11 A H4' 1 11 A H8 5.000 . 5.000 4.157 4.146 4.168 . 0 0 "[ . ]" 1
196 1 11 A H4' 1 12 A H8 5.000 . 5.000 4.811 4.782 4.845 . 0 0 "[ . ]" 1
197 1 12 A H4' 1 12 A H8 5.000 . 5.000 4.281 4.269 4.292 . 0 0 "[ . ]" 1
198 1 12 A H4' 1 13 PSU H6 5.000 . 5.000 5.044 5.034 5.049 0.049 2 0 "[ . ]" 1
199 1 13 PSU H4' 1 13 PSU H6 5.000 . 5.000 4.165 4.159 4.171 . 0 0 "[ . ]" 1
200 1 13 PSU H4' 1 14 C H6 5.000 . 5.000 5.068 5.058 5.084 0.084 7 0 "[ . ]" 1
201 1 14 C H4' 1 14 C H6 5.000 . 5.000 4.069 4.062 4.077 . 0 0 "[ . ]" 1
202 1 14 C H4' 1 15 C H6 5.000 . 5.000 4.971 4.963 4.977 . 0 0 "[ . ]" 1
203 1 15 C H4' 1 15 C H6 5.000 . 5.000 4.011 4.005 4.015 . 0 0 "[ . ]" 1
204 1 15 C H4' 1 16 C H6 5.000 . 5.000 5.091 5.080 5.099 0.099 3 0 "[ . ]" 1
205 1 16 C H4' 1 16 C H6 5.000 . 5.000 3.876 3.866 3.889 . 0 0 "[ . ]" 1
206 1 16 C H4' 1 17 C H6 5.000 . 5.000 5.008 4.971 5.045 0.045 5 0 "[ . ]" 1
207 1 17 C H4' 1 17 C H6 5.000 . 5.000 4.216 4.191 4.246 . 0 0 "[ . ]" 1
208 1 2 G H5' 1 2 G H8 5.000 . 5.000 4.437 4.202 4.677 . 0 0 "[ . ]" 1
209 1 2 G H5'' 1 2 G H8 5.000 . 5.000 4.503 4.469 4.549 . 0 0 "[ . ]" 1
210 1 3 G H5' 1 3 G H8 5.000 . 5.000 3.519 3.430 3.576 . 0 0 "[ . ]" 1
211 1 3 G H5'' 1 3 G H8 5.000 . 5.000 3.507 3.437 3.557 . 0 0 "[ . ]" 1
212 1 4 G H5' 1 4 G H8 5.000 . 5.000 3.799 3.780 3.815 . 0 0 "[ . ]" 1
213 1 4 G H5'' 1 4 G H8 5.000 . 5.000 3.560 3.523 3.589 . 0 0 "[ . ]" 1
214 1 4 G H5' 1 5 A H8 6.000 . 6.000 6.023 6.019 6.029 0.029 7 0 "[ . ]" 1
215 1 4 G H5'' 1 5 A H8 6.000 . 6.000 4.658 4.652 4.666 . 0 0 "[ . ]" 1
216 1 5 A H5' 1 5 A H8 5.000 . 5.000 3.892 3.866 3.910 . 0 0 "[ . ]" 1
217 1 5 A H5'' 1 5 A H8 5.000 . 5.000 3.935 3.904 3.978 . 0 0 "[ . ]" 1
218 1 5 A H5' 1 6 C H6 6.000 . 6.000 6.022 6.013 6.028 0.028 6 0 "[ . ]" 1
219 1 5 A H5'' 1 6 C H6 6.000 . 6.000 4.698 4.671 4.726 . 0 0 "[ . ]" 1
220 1 6 C H5' 1 6 C H6 5.000 . 5.000 3.596 3.559 3.625 . 0 0 "[ . ]" 1
221 1 6 C H5'' 1 6 C H6 5.000 . 5.000 3.683 3.638 3.722 . 0 0 "[ . ]" 1
222 1 6 C H5' 1 7 U H6 6.000 . 6.000 6.034 6.022 6.050 0.050 3 0 "[ . ]" 1
223 1 6 C H5'' 1 7 U H6 6.000 . 6.000 4.720 4.672 4.752 . 0 0 "[ . ]" 1
224 1 7 U H5' 1 7 U H6 5.000 . 5.000 3.428 3.347 3.485 . 0 0 "[ . ]" 1
225 1 7 U H5'' 1 7 U H6 5.000 . 5.000 3.666 3.588 3.760 . 0 0 "[ . ]" 1
226 1 7 U H5' 1 8 G H8 6.000 . 6.000 5.177 4.748 5.435 . 0 0 "[ . ]" 1
227 1 7 U H5'' 1 8 G H8 6.000 . 6.000 4.393 3.975 4.652 . 0 0 "[ . ]" 1
228 1 8 G H5' 1 8 G H8 5.000 . 5.000 4.803 4.738 4.868 . 0 0 "[ . ]" 1
229 1 8 G H5'' 1 8 G H8 5.000 . 5.000 4.049 3.947 4.107 . 0 0 "[ . ]" 1
230 1 8 G H5' 1 9 U H6 6.000 . 6.000 6.011 5.867 6.103 0.103 1 0 "[ . ]" 1
231 1 8 G H5'' 1 9 U H6 6.000 . 6.000 5.513 5.291 5.771 . 0 0 "[ . ]" 1
232 1 9 U H5' 1 9 U H6 5.000 . 5.000 3.953 3.785 4.086 . 0 0 "[ . ]" 1
233 1 9 U H5'' 1 9 U H6 5.000 . 5.000 3.156 2.453 3.873 . 0 0 "[ . ]" 1
234 1 9 U H5' 1 10 A H8 5.000 . 5.000 4.356 4.208 5.018 0.018 4 0 "[ . ]" 1
235 1 9 U H5'' 1 10 A H8 5.000 . 5.000 4.697 4.077 5.084 0.084 8 0 "[ . ]" 1
236 1 10 A H5' 1 10 A H8 6.000 . 6.000 4.039 4.006 4.089 . 0 0 "[ . ]" 1
237 1 10 A H5'' 1 10 A H8 6.000 . 6.000 3.380 2.355 4.024 . 0 0 "[ . ]" 1
238 1 10 A H5' 1 11 A H8 7.000 . 7.000 5.890 5.277 6.273 . 0 0 "[ . ]" 1
239 1 10 A H5'' 1 11 A H8 7.000 . 7.000 4.890 4.488 5.157 . 0 0 "[ . ]" 1
240 1 11 A H5' 1 11 A H8 5.000 . 5.000 3.585 3.493 3.671 . 0 0 "[ . ]" 1
241 1 11 A H5'' 1 11 A H8 5.000 . 5.000 3.716 3.653 3.787 . 0 0 "[ . ]" 1
242 1 11 A H5' 1 12 A H8 6.000 . 6.000 5.987 5.959 6.022 0.022 5 0 "[ . ]" 1
243 1 11 A H5'' 1 12 A H8 6.000 . 6.000 4.719 4.692 4.758 . 0 0 "[ . ]" 1
244 1 12 A H5' 1 12 A H8 5.000 . 5.000 3.632 3.604 3.671 . 0 0 "[ . ]" 1
245 1 12 A H5'' 1 12 A H8 5.000 . 5.000 4.134 4.107 4.178 . 0 0 "[ . ]" 1
246 1 12 A H5' 1 13 PSU H6 6.000 . 6.000 6.032 6.028 6.037 0.037 8 0 "[ . ]" 1
247 1 12 A H5'' 1 13 PSU H6 6.000 . 6.000 4.908 4.876 4.954 . 0 0 "[ . ]" 1
248 1 13 PSU H5' 1 13 PSU H6 6.000 . 6.000 3.987 3.959 4.007 . 0 0 "[ . ]" 1
249 1 13 PSU H5'' 1 13 PSU H6 6.000 . 6.000 4.031 4.016 4.054 . 0 0 "[ . ]" 1
250 1 14 C H5' 1 14 C H6 5.000 . 5.000 3.837 3.808 3.853 . 0 0 "[ . ]" 1
251 1 14 C H5'' 1 14 C H6 5.000 . 5.000 3.953 3.930 3.987 . 0 0 "[ . ]" 1
252 1 14 C H5' 1 15 C H6 6.000 . 6.000 6.016 6.008 6.021 0.021 2 0 "[ . ]" 1
253 1 14 C H5'' 1 15 C H6 6.000 . 6.000 4.676 4.665 4.693 . 0 0 "[ . ]" 1
254 1 15 C H5' 1 15 C H6 5.000 . 5.000 3.799 3.794 3.805 . 0 0 "[ . ]" 1
255 1 15 C H5'' 1 15 C H6 5.000 . 5.000 3.746 3.739 3.756 . 0 0 "[ . ]" 1
256 1 16 C H5' 1 16 C H6 5.000 . 5.000 2.744 2.713 2.779 . 0 0 "[ . ]" 1
257 1 16 C H5'' 1 16 C H6 5.000 . 5.000 3.833 3.816 3.852 . 0 0 "[ . ]" 1
258 1 16 C H5' 1 17 C H6 5.000 . 5.000 5.367 5.336 5.382 0.382 4 0 "[ . ]" 1
259 1 16 C H5'' 1 17 C H6 5.000 . 5.000 5.298 5.263 5.314 0.314 3 0 "[ . ]" 1
260 1 17 C H5' 1 17 C H6 5.000 . 5.000 4.233 4.189 4.292 . 0 0 "[ . ]" 1
261 1 17 C H5'' 1 17 C H6 5.000 . 5.000 4.176 4.102 4.260 . 0 0 "[ . ]" 1
262 1 6 C H1' 1 6 C H5' 6.000 . 6.000 4.854 4.836 4.870 . 0 0 "[ . ]" 1
263 1 6 C H1' 1 6 C H5'' 6.000 . 6.000 5.171 5.166 5.175 . 0 0 "[ . ]" 1
264 1 9 U H1' 1 9 U H5' 7.000 . 7.000 5.076 4.910 5.233 . 0 0 "[ . ]" 1
265 1 9 U H1' 1 9 U H5'' 7.000 . 7.000 4.890 4.628 5.155 . 0 0 "[ . ]" 1
266 1 10 A H1' 1 10 A H5' 6.000 . 6.000 4.936 4.746 5.230 . 0 0 "[ . ]" 1
267 1 10 A H1' 1 10 A H5'' 6.000 . 6.000 4.999 4.660 5.200 . 0 0 "[ . ]" 1
268 1 11 A H1' 1 11 A H5' 7.000 . 7.000 4.854 4.807 4.893 . 0 0 "[ . ]" 1
269 1 11 A H1' 1 11 A H5'' 7.000 . 7.000 5.197 5.184 5.214 . 0 0 "[ . ]" 1
270 1 8 G H1' 1 11 A H8 10.000 8.800 10.000 8.598 8.548 8.669 0.252 6 0 "[ . ]" 1
271 1 8 G H21 1 11 A H8 13.000 11.800 13.000 13.077 13.027 13.126 0.126 3 0 "[ . ]" 1
272 1 8 G H22 1 11 A H8 12.000 10.800 12.000 11.385 11.341 11.428 . 0 0 "[ . ]" 1
273 1 8 G H1 1 11 A H8 15.000 13.800 15.000 14.109 14.087 14.134 . 0 0 "[ . ]" 1
274 1 7 U H6 1 11 A H61 5.000 3.800 5.000 5.151 5.109 5.184 0.184 2 0 "[ . ]" 1
275 1 7 U H6 1 11 A H62 7.000 5.800 7.000 6.478 6.322 6.571 . 0 0 "[ . ]" 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 39
_Distance_constraint_stats_list.Viol_count 160
_Distance_constraint_stats_list.Viol_total 141.659
_Distance_constraint_stats_list.Viol_max 0.356
_Distance_constraint_stats_list.Viol_rms 0.0817
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0568
_Distance_constraint_stats_list.Viol_average_violations_only 0.1107
_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 G 2.514 0.170 5 0 "[ . ]"
1 2 G 1.035 0.126 8 0 "[ . ]"
1 3 G 5.323 0.300 7 0 "[ . ]"
1 4 G 4.431 0.356 6 0 "[ . ]"
1 5 A 0.274 0.039 7 0 "[ . ]"
1 6 C 4.130 0.171 4 0 "[ . ]"
1 12 A 4.130 0.171 4 0 "[ . ]"
1 13 PSU 0.274 0.039 7 0 "[ . ]"
1 14 C 4.431 0.356 6 0 "[ . ]"
1 15 C 5.323 0.300 7 0 "[ . ]"
1 16 C 1.035 0.126 8 0 "[ . ]"
1 17 C 2.514 0.170 5 0 "[ . ]"
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 G O6 1 17 C H41 2.000 . 2.400 2.552 2.530 2.570 0.170 5 0 "[ . ]" 2
2 1 1 G O6 1 17 C N4 2.900 2.600 3.500 3.546 3.527 3.562 0.062 5 0 "[ . ]" 2
3 1 1 G H1 1 17 C N3 2.000 . 2.400 2.050 2.023 2.070 . 0 0 "[ . ]" 2
4 1 1 G N1 1 17 C N3 2.900 2.600 3.500 2.940 2.918 2.963 . 0 0 "[ . ]" 2
5 1 1 G H21 1 17 C O2 2.000 . 2.400 1.768 1.757 1.774 0.043 3 0 "[ . ]" 2
6 1 1 G N2 1 17 C O2 2.900 2.600 3.500 2.516 2.506 2.528 0.094 4 0 "[ . ]" 2
7 1 2 G O6 1 16 C H41 2.000 . 2.400 1.697 1.674 1.727 0.126 8 0 "[ . ]" 2
8 1 2 G O6 1 16 C N4 2.900 2.600 3.500 2.674 2.614 2.726 . 0 0 "[ . ]" 2
9 1 2 G H1 1 16 C N3 2.000 . 2.400 1.868 1.758 2.018 0.042 5 0 "[ . ]" 2
10 1 2 G N1 1 16 C N3 2.900 2.600 3.500 2.857 2.761 2.994 . 0 0 "[ . ]" 2
11 1 2 G H21 1 16 C O2 2.000 . 2.400 1.972 1.746 2.322 0.054 5 0 "[ . ]" 2
12 1 2 G N2 1 16 C O2 2.900 2.600 3.500 2.933 2.717 3.266 . 0 0 "[ . ]" 2
13 1 3 G O6 1 15 C H41 2.000 . 2.400 1.575 1.570 1.581 0.230 8 0 "[ . ]" 2
14 1 3 G O6 1 15 C N4 2.900 2.600 3.500 2.487 2.482 2.495 0.118 8 0 "[ . ]" 2
15 1 3 G H1 1 15 C N3 2.000 . 2.400 2.089 2.081 2.096 . 0 0 "[ . ]" 2
16 1 3 G N1 1 15 C N3 2.900 2.600 3.500 3.037 3.032 3.042 . 0 0 "[ . ]" 2
17 1 3 G H21 1 15 C O2 2.000 . 2.400 2.670 2.645 2.700 0.300 7 0 "[ . ]" 2
18 1 3 G N2 1 15 C O2 2.900 2.600 3.500 3.558 3.538 3.577 0.077 7 0 "[ . ]" 2
19 1 4 G O6 1 14 C H41 2.000 . 2.400 1.703 1.689 1.712 0.111 7 0 "[ . ]" 2
20 1 4 G O6 1 14 C N4 2.900 2.600 3.500 2.628 2.614 2.639 . 0 0 "[ . ]" 2
21 1 4 G H1 1 14 C N3 2.000 . 2.400 2.152 2.141 2.165 . 0 0 "[ . ]" 2
22 1 4 G N1 1 14 C N3 2.900 2.600 3.500 3.103 3.095 3.111 . 0 0 "[ . ]" 2
23 1 4 G H21 1 14 C O2 2.000 . 2.400 2.742 2.733 2.756 0.356 6 0 "[ . ]" 2
24 1 4 G N2 1 14 C O2 2.900 2.600 3.500 3.615 3.606 3.622 0.122 6 0 "[ . ]" 2
25 1 5 A H61 1 13 PSU O2 2.000 . 2.400 2.251 2.212 2.324 . 0 0 "[ . ]" 2
26 1 5 A N6 1 13 PSU O2 2.900 2.600 3.500 3.185 3.149 3.263 . 0 0 "[ . ]" 2
27 1 5 A N1 1 13 PSU HN3 2.000 . 2.400 2.434 2.426 2.439 0.039 7 0 "[ . ]" 2
28 1 5 A N1 1 13 PSU N3 2.900 2.600 3.500 3.351 3.334 3.369 . 0 0 "[ . ]" 2
29 1 6 C N3 1 12 A H61 2.000 . 2.200 2.322 2.309 2.333 0.133 1 0 "[ . ]" 2
30 1 6 C O2 1 12 A C2 4.000 3.800 4.200 4.235 4.229 4.240 0.040 4 0 "[ . ]" 2
31 1 6 C N4 1 12 A N6 4.600 4.400 4.800 4.622 4.608 4.639 . 0 0 "[ . ]" 2
32 1 6 C C6 1 12 A C8 9.900 9.700 10.100 10.135 10.129 10.140 0.040 7 0 "[ . ]" 2
33 1 6 C O2 1 12 A N3 5.200 5.000 5.400 5.484 5.478 5.490 0.090 4 0 "[ . ]" 2
34 1 6 C C5 1 12 A N3 9.000 8.800 9.200 9.169 9.161 9.178 . 0 0 "[ . ]" 2
35 1 6 C N4 1 12 A N3 8.700 8.500 8.900 8.647 8.631 8.665 . 0 0 "[ . ]" 2
36 1 6 C N3 1 12 A C2 5.700 5.500 5.900 5.784 5.774 5.796 . 0 0 "[ . ]" 2
37 1 6 C N4 1 12 A C2 7.800 7.600 8.000 7.759 7.746 7.778 . 0 0 "[ . ]" 2
38 1 6 C O2 1 12 A C8 6.800 6.600 7.000 7.167 7.161 7.171 0.171 4 0 "[ . ]" 2
39 1 6 C C6 1 12 A N6 5.600 5.400 5.800 5.874 5.867 5.880 0.080 1 0 "[ . ]" 2
stop_
save_
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