NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
607386 |
2rvp   |
11608 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rvp
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 222
_Distance_constraint_stats_list.Viol_count 748
_Distance_constraint_stats_list.Viol_total 694.279
_Distance_constraint_stats_list.Viol_max 0.253
_Distance_constraint_stats_list.Viol_rms 0.0577
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0313
_Distance_constraint_stats_list.Viol_average_violations_only 0.0928
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 DT 1.757 0.136 10 0 "[ . 1]"
1 2 DA 5.150 0.170 9 0 "[ . 1]"
1 3 DA 1.090 0.123 10 0 "[ . 1]"
1 4 DT 3.829 0.225 1 0 "[ . 1]"
1 5 DA 0.818 0.077 5 0 "[ . 1]"
1 6 DT 2.552 0.223 10 0 "[ . 1]"
1 7 DA 7.888 0.234 7 0 "[ . 1]"
1 8 DC 6.729 0.234 7 0 "[ . 1]"
1 9 DT 3.755 0.204 8 0 "[ . 1]"
1 10 DT 4.444 0.204 8 0 "[ . 1]"
1 11 DA 4.831 0.219 4 0 "[ . 1]"
1 12 DA 6.140 0.219 3 0 "[ . 1]"
1 13 DT 7.207 0.253 3 0 "[ . 1]"
1 14 DT 4.220 0.253 3 0 "[ . 1]"
2 1 DT 5.299 0.233 7 0 "[ . 1]"
2 2 DA 4.481 0.142 10 0 "[ . 1]"
2 3 DA 1.160 0.079 3 0 "[ . 1]"
2 4 DT 1.405 0.103 4 0 "[ . 1]"
2 5 DT 0.764 0.103 4 0 "[ . 1]"
2 6 DA 2.174 0.178 2 0 "[ . 1]"
2 7 DA 6.794 0.178 2 0 "[ . 1]"
2 8 DC 4.547 0.169 7 0 "[ . 1]"
2 9 DT 0.845 0.101 10 0 "[ . 1]"
2 10 DA 2.799 0.170 3 0 "[ . 1]"
2 11 DT 3.505 0.170 3 0 "[ . 1]"
2 12 DA 5.136 0.181 6 0 "[ . 1]"
2 13 DT 6.832 0.181 6 0 "[ . 1]"
2 14 DT 1.773 0.118 6 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 DT H2' 1 1 DT H6 2.832 2.163 2.832 2.561 2.539 2.571 . 0 0 "[ . 1]" 1
2 1 1 DT H2'' 1 1 DT H6 4.055 2.400 4.055 3.964 3.948 3.972 . 0 0 "[ . 1]" 1
3 1 1 DT H3' 1 1 DT H6 4.135 3.240 4.135 4.175 4.165 4.181 0.046 8 0 "[ . 1]" 1
4 1 1 DT H1' 1 2 DA H8 5.202 3.834 5.202 3.824 3.820 3.829 0.014 5 0 "[ . 1]" 1
5 1 1 DT H2' 1 2 DA H8 4.984 2.938 4.984 4.003 3.987 4.013 . 0 0 "[ . 1]" 1
6 1 1 DT H2'' 1 2 DA H8 3.408 2.513 3.408 2.388 2.377 2.397 0.136 10 0 "[ . 1]" 1
7 1 1 DT H3' 1 2 DA H8 5.072 3.630 5.072 4.686 4.661 4.711 . 0 0 "[ . 1]" 1
8 1 2 DA H2' 1 2 DA H8 2.704 . 2.704 2.165 2.156 2.170 . 0 0 "[ . 1]" 1
9 1 2 DA H2'' 1 2 DA H8 3.028 2.256 3.528 3.643 3.633 3.649 0.121 6 0 "[ . 1]" 1
10 1 2 DA H2' 1 2 DA H2'' 2.170 . 2.170 1.753 1.752 1.754 0.006 2 0 "[ . 1]" 1
11 1 2 DA H3' 1 2 DA H8 4.006 2.780 4.006 4.166 4.154 4.176 0.170 9 0 "[ . 1]" 1
12 1 2 DA H1' 1 3 DA H8 3.242 2.582 3.242 2.836 2.824 2.857 . 0 0 "[ . 1]" 1
13 1 2 DA H2'' 1 3 DA H8 3.463 2.454 3.463 2.354 2.331 2.369 0.123 10 0 "[ . 1]" 1
14 1 3 DA H2' 1 3 DA H8 2.567 . 2.567 2.356 2.333 2.368 . 0 0 "[ . 1]" 1
15 1 3 DA H1' 1 4 DT H6 3.665 2.822 3.665 3.138 3.125 3.147 . 0 0 "[ . 1]" 1
16 1 3 DA H2' 1 4 DT H6 3.957 2.290 3.957 3.965 3.950 3.977 0.020 1 0 "[ . 1]" 1
17 1 3 DA H2'' 1 4 DT H6 2.873 2.005 2.873 2.366 2.356 2.373 . 0 0 "[ . 1]" 1
18 1 4 DT H2' 1 4 DT H6 2.752 . 2.752 1.932 1.928 1.936 . 0 0 "[ . 1]" 1
19 1 4 DT H1' 1 4 DT H2'' 2.580 . 2.580 2.400 2.399 2.400 . 0 0 "[ . 1]" 1
20 1 4 DT H2'' 1 4 DT H6 3.189 2.068 3.189 3.407 3.400 3.414 0.225 1 0 "[ . 1]" 1
21 1 4 DT H6 1 5 DA H8 4.218 2.607 5.218 4.968 4.889 5.042 . 0 0 "[ . 1]" 1
22 1 4 DT H2' 1 5 DA H8 4.033 2.654 4.033 3.755 3.715 3.788 . 0 0 "[ . 1]" 1
23 1 4 DT H2'' 1 5 DA H8 3.514 2.221 3.514 2.154 2.144 2.162 0.077 5 0 "[ . 1]" 1
24 1 4 DT H3' 1 5 DA H8 4.160 2.899 5.160 4.655 4.620 4.697 . 0 0 "[ . 1]" 1
25 1 5 DA H1' 1 6 DT H6 3.481 2.383 3.481 3.118 3.086 3.143 . 0 0 "[ . 1]" 1
26 1 5 DA H2' 1 6 DT H6 3.965 2.572 3.965 3.954 3.843 3.998 0.033 1 0 "[ . 1]" 1
27 1 6 DT H1' 1 6 DT H2' 3.385 2.350 3.385 3.050 3.048 3.053 . 0 0 "[ . 1]" 1
28 1 6 DT H2' 1 6 DT H6 2.959 . 2.959 1.959 1.941 1.981 . 0 0 "[ . 1]" 1
29 1 6 DT H1' 1 6 DT H2'' 3.594 . 3.594 2.395 2.393 2.400 . 0 0 "[ . 1]" 1
30 1 6 DT H2'' 1 6 DT H6 3.241 2.054 3.241 3.440 3.406 3.464 0.223 10 0 "[ . 1]" 1
31 1 6 DT H1' 1 6 DT H3' 4.947 3.587 4.947 3.865 3.852 3.872 . 0 0 "[ . 1]" 1
32 1 6 DT H1' 1 7 DA H8 4.519 3.169 4.519 3.133 3.124 3.141 0.045 7 0 "[ . 1]" 1
33 1 6 DT H2' 1 7 DA H8 4.312 2.722 4.312 3.870 3.723 4.067 . 0 0 "[ . 1]" 1
34 1 6 DT H2'' 1 7 DA H8 3.074 2.181 3.074 2.245 2.142 2.414 0.039 9 0 "[ . 1]" 1
35 1 7 DA H1' 1 7 DA H2'' 2.955 . 2.955 2.379 2.375 2.384 . 0 0 "[ . 1]" 1
36 1 7 DA H2'' 1 7 DA H8 3.541 2.512 3.541 3.715 3.674 3.742 0.201 10 0 "[ . 1]" 1
37 1 7 DA H2' 1 7 DA H2'' 2.607 . 2.607 1.747 1.744 1.750 . 0 0 "[ . 1]" 1
38 1 7 DA H1' 1 8 DC H6 3.607 2.223 3.607 3.560 2.950 3.681 0.074 4 0 "[ . 1]" 1
39 1 7 DA H2' 1 8 DC H6 3.459 2.104 3.459 3.582 3.541 3.639 0.180 7 0 "[ . 1]" 1
40 1 7 DA H2'' 1 8 DC H6 2.896 2.217 2.896 2.038 1.983 2.055 0.234 7 0 "[ . 1]" 1
41 1 7 DA H3' 1 8 DC H6 4.265 3.290 4.265 4.422 4.404 4.443 0.178 7 0 "[ . 1]" 1
42 1 7 DA H1' 1 8 DC H5 4.348 3.111 4.348 4.215 3.987 4.321 . 0 0 "[ . 1]" 1
43 1 7 DA H8 1 8 DC H5 4.454 3.142 4.454 3.939 3.732 4.224 . 0 0 "[ . 1]" 1
44 1 7 DA H2' 1 8 DC H5 4.019 2.841 4.019 2.796 2.742 2.960 0.099 3 0 "[ . 1]" 1
45 1 7 DA H2'' 1 8 DC H5 3.902 2.416 3.902 2.517 2.364 2.596 0.052 7 0 "[ . 1]" 1
46 1 8 DC H5 1 8 DC H6 3.202 . 3.202 2.440 2.439 2.442 . 0 0 "[ . 1]" 1
47 1 8 DC H2' 1 8 DC H6 3.427 2.050 3.427 3.388 3.333 3.440 0.013 8 0 "[ . 1]" 1
48 1 8 DC H1' 1 8 DC H2'' 3.286 . 3.286 2.334 2.331 2.337 . 0 0 "[ . 1]" 1
49 1 8 DC H2'' 1 8 DC H6 3.773 2.347 4.273 4.331 4.300 4.363 0.090 10 0 "[ . 1]" 1
50 1 8 DC H2' 1 8 DC H2'' 2.498 . 2.498 1.754 1.753 1.755 . 0 0 "[ . 1]" 1
51 1 8 DC H3' 1 8 DC H6 3.188 2.406 3.188 2.561 2.490 2.641 . 0 0 "[ . 1]" 1
52 1 8 DC H2' 1 8 DC H3' 2.850 2.008 2.850 2.388 2.387 2.390 . 0 0 "[ . 1]" 1
53 1 8 DC H1' 1 9 DT H6 4.928 3.455 4.928 4.952 4.933 4.965 0.037 3 0 "[ . 1]" 1
54 1 8 DC H2' 1 9 DT H6 3.373 2.208 3.373 2.197 2.189 2.209 0.019 9 0 "[ . 1]" 1
55 1 8 DC H2'' 1 9 DT H6 3.412 2.155 3.412 3.181 3.125 3.218 . 0 0 "[ . 1]" 1
56 1 8 DC H3' 1 9 DT H6 5.128 3.366 5.128 3.377 3.346 3.448 0.020 1 0 "[ . 1]" 1
57 1 9 DT H2' 1 9 DT H6 2.574 . 2.574 2.305 2.235 2.344 . 0 0 "[ . 1]" 1
58 1 9 DT H1' 1 9 DT H2'' 2.499 . 2.499 2.375 2.373 2.378 . 0 0 "[ . 1]" 1
59 1 9 DT H2'' 1 9 DT H6 2.768 2.048 3.768 3.783 3.731 3.813 0.045 8 0 "[ . 1]" 1
60 1 9 DT H2' 1 9 DT H2'' 2.320 . 2.320 1.759 1.758 1.761 0.128 10 0 "[ . 1]" 1
61 1 9 DT H1' 1 9 DT H3' 4.266 2.818 4.266 3.914 3.904 3.921 . 0 0 "[ . 1]" 1
62 1 9 DT H3' 1 9 DT H6 4.186 2.742 4.186 3.975 3.937 4.013 . 0 0 "[ . 1]" 1
63 1 9 DT H2' 1 9 DT H3' 2.625 . 2.625 2.378 2.374 2.381 . 0 0 "[ . 1]" 1
64 1 9 DT H1' 1 10 DT H6 4.609 2.421 4.609 2.962 2.910 3.058 . 0 0 "[ . 1]" 1
65 1 9 DT H2' 1 10 DT H6 3.296 2.313 3.296 3.476 3.434 3.500 0.204 8 0 "[ . 1]" 1
66 1 9 DT H3' 1 10 DT H6 3.641 2.240 4.641 4.644 4.632 4.654 0.013 9 0 "[ . 1]" 1
67 1 9 DT H3 1 10 DT H3 4.270 3.086 4.270 3.646 3.553 3.695 . 0 0 "[ . 1]" 1
68 1 10 DT H2' 1 10 DT H6 2.250 . 2.250 2.235 2.173 2.269 0.019 4 0 "[ . 1]" 1
69 1 10 DT H1' 1 10 DT H2'' 3.169 2.526 3.169 2.390 2.387 2.397 0.139 4 0 "[ . 1]" 1
70 1 10 DT H1' 1 11 DA H8 3.750 2.439 3.750 2.738 2.682 2.789 . 0 0 "[ . 1]" 1
71 1 10 DT H6 1 11 DA H8 5.158 3.405 5.158 5.021 4.884 5.095 . 0 0 "[ . 1]" 1
72 1 10 DT H2' 1 11 DA H8 3.259 2.277 3.259 3.375 3.349 3.402 0.143 4 0 "[ . 1]" 1
73 1 10 DT H2'' 1 11 DA H8 3.603 . 3.603 1.748 1.726 1.772 . 0 0 "[ . 1]" 1
74 1 11 DA H2' 1 11 DA H8 3.441 . 3.441 2.436 2.382 2.500 . 0 0 "[ . 1]" 1
75 1 11 DA H1' 1 11 DA H2'' 3.373 2.133 3.373 2.362 2.359 2.364 . 0 0 "[ . 1]" 1
76 1 11 DA H2' 1 11 DA H2'' 2.268 . 2.268 1.756 1.755 1.757 . 0 0 "[ . 1]" 1
77 1 11 DA H1' 1 11 DA H3' 3.739 2.895 3.739 3.916 3.908 3.921 0.182 8 0 "[ . 1]" 1
78 1 11 DA H3' 1 11 DA H8 3.982 3.109 3.982 4.172 4.143 4.201 0.219 4 0 "[ . 1]" 1
79 1 11 DA H1' 1 12 DA H8 3.643 2.462 3.643 2.829 2.751 2.906 . 0 0 "[ . 1]" 1
80 1 11 DA H2' 1 12 DA H8 3.423 2.530 3.923 3.646 3.538 3.782 . 0 0 "[ . 1]" 1
81 1 11 DA H2'' 1 12 DA H8 3.587 . 3.587 2.007 1.926 2.108 . 0 0 "[ . 1]" 1
82 1 11 DA H3' 1 12 DA H8 5.117 3.447 5.117 4.548 4.506 4.606 . 0 0 "[ . 1]" 1
83 1 12 DA H2' 1 12 DA H8 3.001 . 3.001 2.360 2.345 2.385 . 0 0 "[ . 1]" 1
84 1 12 DA H1' 1 12 DA H2'' 2.478 . 2.478 2.359 2.358 2.361 . 0 0 "[ . 1]" 1
85 1 12 DA H2'' 1 12 DA H8 3.354 2.099 3.854 3.870 3.856 3.892 0.038 3 0 "[ . 1]" 1
86 1 12 DA H1' 1 12 DA H3' 3.731 2.915 3.731 3.929 3.925 3.932 0.201 3 0 "[ . 1]" 1
87 1 12 DA H3' 1 12 DA H8 3.862 3.021 3.862 4.047 4.041 4.054 0.192 7 0 "[ . 1]" 1
88 1 12 DA H1' 1 13 DT H6 3.949 2.582 3.949 3.034 3.002 3.070 . 0 0 "[ . 1]" 1
89 1 12 DA H2' 1 13 DT H6 3.003 . 4.003 3.569 3.501 3.669 . 0 0 "[ . 1]" 1
90 1 12 DA H2'' 1 13 DT H6 2.877 2.010 2.877 2.005 1.977 2.060 0.033 8 0 "[ . 1]" 1
91 1 12 DA H3' 1 13 DT H6 4.405 2.941 4.405 4.606 4.600 4.624 0.219 3 0 "[ . 1]" 1
92 1 13 DT H2' 1 13 DT H6 3.028 . 3.028 2.135 2.117 2.161 . 0 0 "[ . 1]" 1
93 1 13 DT H1' 1 13 DT H2'' 2.826 . 2.826 2.381 2.378 2.382 . 0 0 "[ . 1]" 1
94 1 13 DT H2'' 1 13 DT H6 3.042 2.212 3.542 3.622 3.604 3.649 0.107 3 0 "[ . 1]" 1
95 1 13 DT H2' 1 13 DT H2'' 2.264 . 2.264 1.752 1.751 1.753 0.068 3 0 "[ . 1]" 1
96 1 13 DT H2' 1 14 DT H6 3.333 2.506 3.333 3.574 3.562 3.586 0.253 3 0 "[ . 1]" 1
97 1 13 DT H2'' 1 14 DT H6 3.294 2.237 3.294 2.118 2.112 2.125 0.125 4 0 "[ . 1]" 1
98 1 14 DT H2'' 1 14 DT H6 3.069 2.056 3.569 3.632 3.625 3.645 0.076 3 0 "[ . 1]" 1
99 1 14 DT H3' 1 14 DT H6 4.172 2.723 4.172 4.122 4.107 4.135 . 0 0 "[ . 1]" 1
100 2 1 DT H2' 2 1 DT H6 2.799 2.013 2.799 2.416 2.408 2.434 . 0 0 "[ . 1]" 1
101 2 1 DT H2'' 2 1 DT H6 3.624 2.785 3.624 3.843 3.837 3.857 0.233 7 0 "[ . 1]" 1
102 2 1 DT H3' 2 1 DT H6 4.282 3.193 4.282 4.106 4.103 4.109 . 0 0 "[ . 1]" 1
103 2 1 DT H1' 2 2 DA H8 5.420 4.111 5.420 4.007 4.004 4.010 0.107 3 0 "[ . 1]" 1
104 2 1 DT H2' 2 2 DA H8 5.074 3.235 5.074 4.083 4.070 4.100 . 0 0 "[ . 1]" 1
105 2 1 DT H2'' 2 2 DA H8 3.545 2.616 3.545 2.480 2.474 2.488 0.142 10 0 "[ . 1]" 1
106 2 1 DT H3' 2 2 DA H8 4.604 3.086 4.604 4.675 4.662 4.689 0.085 7 0 "[ . 1]" 1
107 2 2 DA H2' 2 2 DA H8 2.997 . 2.997 2.210 2.202 2.223 . 0 0 "[ . 1]" 1
108 2 2 DA H2'' 2 2 DA H8 3.600 2.137 3.600 3.685 3.680 3.694 0.094 3 0 "[ . 1]" 1
109 2 2 DA H3' 2 2 DA H8 4.254 2.929 4.254 4.196 4.173 4.225 . 0 0 "[ . 1]" 1
110 2 2 DA H1' 2 3 DA H8 3.556 2.644 3.556 2.748 2.725 2.762 . 0 0 "[ . 1]" 1
111 2 2 DA H2'' 2 3 DA H8 2.812 2.378 2.812 2.326 2.315 2.347 0.063 8 0 "[ . 1]" 1
112 2 3 DA H1' 2 4 DT H6 3.441 2.304 3.441 2.959 2.898 2.991 . 0 0 "[ . 1]" 1
113 2 3 DA H8 2 4 DT H6 4.998 3.485 4.998 5.062 5.053 5.077 0.079 3 0 "[ . 1]" 1
114 2 3 DA H2' 2 4 DT H6 2.807 . 3.807 3.557 3.540 3.567 . 0 0 "[ . 1]" 1
115 2 3 DA H2'' 2 4 DT H6 3.205 . 3.205 2.125 2.111 2.133 . 0 0 "[ . 1]" 1
116 2 3 DA H3' 2 4 DT H6 4.931 3.899 4.931 4.800 4.790 4.811 . 0 0 "[ . 1]" 1
117 2 4 DT H2' 2 4 DT H6 2.687 . 2.687 2.145 2.113 2.199 . 0 0 "[ . 1]" 1
118 2 4 DT H1' 2 4 DT H2'' 2.436 . 2.436 2.388 2.381 2.392 . 0 0 "[ . 1]" 1
119 2 4 DT H2'' 2 4 DT H6 3.711 2.228 3.711 3.598 3.559 3.658 . 0 0 "[ . 1]" 1
120 2 4 DT H2' 2 5 DT H6 2.759 2.013 3.759 3.835 3.805 3.862 0.103 4 0 "[ . 1]" 1
121 2 4 DT H3 2 5 DT H3 3.777 2.593 3.777 3.459 3.364 3.502 . 0 0 "[ . 1]" 1
122 2 5 DT H1' 2 5 DT H2'' 2.466 . 2.466 2.374 2.370 2.378 . 0 0 "[ . 1]" 1
123 2 6 DA H1' 2 6 DA H8 4.035 2.931 4.035 3.893 3.888 3.897 . 0 0 "[ . 1]" 1
124 2 6 DA H1' 2 6 DA H2'' 2.542 . 2.542 2.367 2.363 2.370 . 0 0 "[ . 1]" 1
125 2 6 DA H1' 2 6 DA H3' 4.119 2.896 4.119 3.931 3.923 3.943 . 0 0 "[ . 1]" 1
126 1 9 DT H3 2 7 DA H61 4.356 2.751 4.356 4.282 4.199 4.357 0.001 7 0 "[ . 1]" 1
127 1 8 DC H41 2 7 DA H62 4.371 2.965 4.371 3.390 3.137 3.782 . 0 0 "[ . 1]" 1
128 1 8 DC H42 2 7 DA H62 3.970 2.760 3.970 3.235 2.999 3.527 . 0 0 "[ . 1]" 1
129 2 6 DA H1' 2 7 DA H8 3.974 2.521 3.974 2.992 2.859 3.053 . 0 0 "[ . 1]" 1
130 2 6 DA H2' 2 7 DA H8 3.326 2.330 3.326 3.483 3.446 3.504 0.178 2 0 "[ . 1]" 1
131 2 6 DA H2'' 2 7 DA H8 2.940 . 2.940 1.943 1.937 1.952 0.063 7 0 "[ . 1]" 1
132 2 6 DA H3' 2 7 DA H8 4.592 3.192 4.592 4.568 4.548 4.610 0.018 6 0 "[ . 1]" 1
133 2 7 DA H2' 2 7 DA H8 3.321 . 3.321 2.450 2.420 2.469 . 0 0 "[ . 1]" 1
134 2 7 DA H1' 2 7 DA H2'' 2.854 . 2.854 2.373 2.370 2.378 . 0 0 "[ . 1]" 1
135 2 7 DA H2'' 2 7 DA H8 3.906 2.226 3.906 3.909 3.881 3.925 0.019 8 0 "[ . 1]" 1
136 2 7 DA H2' 2 7 DA H2'' 2.247 . 2.247 1.755 1.755 1.756 . 0 0 "[ . 1]" 1
137 2 7 DA H1' 2 7 DA H3' 4.303 3.022 4.303 3.897 3.887 3.903 . 0 0 "[ . 1]" 1
138 2 7 DA H3' 2 7 DA H8 3.724 2.787 4.724 4.322 4.302 4.352 . 0 0 "[ . 1]" 1
139 2 7 DA H1' 2 8 DC H6 3.524 2.174 3.524 3.572 3.545 3.608 0.084 3 0 "[ . 1]" 1
140 2 7 DA H2' 2 8 DC H6 3.550 2.310 3.550 3.472 3.466 3.484 . 0 0 "[ . 1]" 1
141 2 7 DA H2'' 2 8 DC H6 3.292 2.059 3.292 1.961 1.955 1.973 0.104 7 0 "[ . 1]" 1
142 2 7 DA H3' 2 8 DC H6 4.218 3.048 4.218 4.378 4.369 4.387 0.169 7 0 "[ . 1]" 1
143 2 7 DA H1' 2 8 DC H5 6.074 3.516 6.074 4.298 4.279 4.348 . 0 0 "[ . 1]" 1
144 2 7 DA H8 2 8 DC H5 4.108 2.818 4.108 4.142 4.080 4.169 0.061 2 0 "[ . 1]" 1
145 2 7 DA H2' 2 8 DC H5 4.173 2.869 4.173 2.843 2.827 2.855 0.042 9 0 "[ . 1]" 1
146 2 7 DA H2'' 2 8 DC H5 3.715 2.748 3.715 2.662 2.651 2.672 0.097 6 0 "[ . 1]" 1
147 2 8 DC H5 2 8 DC H6 2.678 . 2.678 2.445 2.444 2.446 . 0 0 "[ . 1]" 1
148 2 8 DC H1' 2 8 DC H2'' 2.450 . 2.450 2.334 2.331 2.337 . 0 0 "[ . 1]" 1
149 2 8 DC H3' 2 8 DC H6 2.991 2.146 2.991 2.789 2.670 2.879 . 0 0 "[ . 1]" 1
150 2 8 DC H2' 2 8 DC H3' 2.507 . 2.507 2.387 2.386 2.389 . 0 0 "[ . 1]" 1
151 2 8 DC H1' 2 9 DT H6 5.381 3.562 5.381 5.087 4.943 5.167 . 0 0 "[ . 1]" 1
152 2 8 DC H2' 2 9 DT H6 2.769 2.081 2.769 2.300 2.234 2.355 . 0 0 "[ . 1]" 1
153 2 8 DC H3' 2 9 DT H6 4.114 2.858 4.114 3.256 3.079 3.525 . 0 0 "[ . 1]" 1
154 1 7 DA H61 2 9 DT H3 4.701 2.812 4.701 4.208 4.152 4.312 . 0 0 "[ . 1]" 1
155 1 7 DA H62 2 9 DT H3 3.528 2.688 3.528 2.741 2.680 2.859 0.008 2 0 "[ . 1]" 1
156 2 9 DT H1' 2 9 DT H2'' 3.218 . 3.218 2.380 2.378 2.383 . 0 0 "[ . 1]" 1
157 2 9 DT H2'' 2 9 DT H6 3.687 2.176 3.687 3.753 3.726 3.788 0.101 10 0 "[ . 1]" 1
158 2 9 DT H2' 2 9 DT H2'' 2.656 . 2.656 1.755 1.753 1.756 . 0 0 "[ . 1]" 1
159 2 9 DT H3' 2 9 DT H6 4.034 2.933 4.034 3.988 3.954 4.036 0.002 10 0 "[ . 1]" 1
160 2 9 DT H2' 2 9 DT H3' 3.129 2.158 3.129 2.384 2.380 2.388 . 0 0 "[ . 1]" 1
161 2 9 DT H2' 2 10 DA H8 3.595 2.570 3.595 3.562 3.386 3.652 0.057 10 0 "[ . 1]" 1
162 2 9 DT H2'' 2 10 DA H8 3.604 . 3.604 1.921 1.791 2.007 . 0 0 "[ . 1]" 1
163 2 10 DA H2' 2 10 DA H8 2.213 . 2.213 2.338 2.318 2.357 0.144 10 0 "[ . 1]" 1
164 2 10 DA H1' 2 11 DT H6 3.379 2.719 3.379 2.893 2.834 2.938 . 0 0 "[ . 1]" 1
165 2 10 DA H8 2 11 DT H6 5.202 2.976 5.202 5.152 5.065 5.212 0.010 10 0 "[ . 1]" 1
166 2 10 DA H2' 2 11 DT H6 3.319 2.301 3.319 3.457 3.427 3.489 0.170 3 0 "[ . 1]" 1
167 2 10 DA H2'' 2 11 DT H6 3.022 . 3.022 1.986 1.974 2.008 . 0 0 "[ . 1]" 1
168 2 11 DT H2' 2 11 DT H6 2.978 2.069 2.978 2.107 2.083 2.136 . 0 0 "[ . 1]" 1
169 2 11 DT H1' 2 11 DT H2'' 3.013 2.181 3.013 2.384 2.380 2.388 . 0 0 "[ . 1]" 1
170 2 11 DT H2'' 2 11 DT H6 3.463 2.053 3.463 3.589 3.556 3.620 0.157 3 0 "[ . 1]" 1
171 2 11 DT H2' 2 11 DT H2'' 2.252 . 2.252 1.753 1.751 1.755 . 0 0 "[ . 1]" 1
172 2 11 DT H1' 2 12 DA H8 3.790 2.791 3.790 3.047 3.036 3.062 . 0 0 "[ . 1]" 1
173 2 11 DT H2' 2 12 DA H8 3.886 2.578 3.886 3.937 3.914 3.956 0.070 3 0 "[ . 1]" 1
174 2 11 DT H2'' 2 12 DA H8 3.442 2.387 3.442 2.355 2.341 2.367 0.046 5 0 "[ . 1]" 1
175 2 12 DA H2'' 2 12 DA H8 3.565 2.473 3.565 3.680 3.669 3.689 0.124 3 0 "[ . 1]" 1
176 2 12 DA H1' 2 13 DT H6 3.822 2.342 3.822 2.676 2.651 2.712 . 0 0 "[ . 1]" 1
177 2 12 DA H8 2 13 DT H6 4.347 3.006 4.347 4.517 4.504 4.528 0.181 6 0 "[ . 1]" 1
178 2 12 DA H2' 2 13 DT H6 3.142 2.169 3.142 3.172 3.163 3.182 0.040 9 0 "[ . 1]" 1
179 2 12 DA H2'' 2 13 DT H6 2.800 . 2.800 1.815 1.806 1.823 0.042 10 0 "[ . 1]" 1
180 2 12 DA H3' 2 13 DT H6 4.427 3.200 4.427 4.510 4.501 4.516 0.089 9 0 "[ . 1]" 1
181 1 4 DT H3 2 13 DT H3 5.553 4.076 5.553 3.987 3.980 3.994 0.096 5 0 "[ . 1]" 1
182 2 13 DT H2' 2 13 DT H6 2.263 . 2.263 2.233 2.214 2.247 . 0 0 "[ . 1]" 1
183 2 13 DT H1' 2 13 DT H2'' 2.619 . 2.619 2.391 2.389 2.393 . 0 0 "[ . 1]" 1
184 2 13 DT H2'' 2 13 DT H6 3.079 2.034 3.579 3.686 3.665 3.702 0.123 6 0 "[ . 1]" 1
185 2 13 DT H3' 2 13 DT H6 3.665 2.458 4.665 4.126 4.119 4.133 . 0 0 "[ . 1]" 1
186 2 13 DT H2' 2 13 DT H3' 2.763 . 2.763 2.392 2.389 2.395 . 0 0 "[ . 1]" 1
187 2 13 DT H2' 2 14 DT H6 3.841 2.477 3.841 3.947 3.931 3.959 0.118 6 0 "[ . 1]" 1
188 2 13 DT H2'' 2 14 DT H6 3.141 2.401 3.141 2.335 2.332 2.339 0.069 2 0 "[ . 1]" 1
189 2 14 DT H2' 2 14 DT H6 2.239 . 2.239 2.215 2.176 2.232 . 0 0 "[ . 1]" 1
190 2 14 DT H2'' 2 14 DT H6 3.676 2.229 3.676 3.678 3.646 3.692 0.016 6 0 "[ . 1]" 1
191 2 14 DT H3' 2 14 DT H6 4.158 2.833 4.158 4.115 4.083 4.125 . 0 0 "[ . 1]" 1
192 1 2 DA H1' 1 2 DA H2 4.933 3.258 6.933 4.529 4.526 4.533 . 0 0 "[ . 1]" 1
193 1 2 DA H2 1 3 DA H2 3.420 2.497 5.420 3.813 3.775 3.887 . 0 0 "[ . 1]" 1
194 1 3 DA H1' 1 3 DA H2 4.751 3.713 6.751 4.491 4.489 4.496 . 0 0 "[ . 1]" 1
195 1 3 DA H2 1 4 DT H1' 4.536 3.250 6.536 4.654 4.624 4.713 . 0 0 "[ . 1]" 1
196 1 4 DT H3 1 5 DA H2 4.125 2.758 6.125 4.661 4.528 4.824 . 0 0 "[ . 1]" 1
197 1 11 DA H2 1 12 DA H2 4.461 3.211 6.461 3.638 3.494 3.743 . 0 0 "[ . 1]" 1
198 1 12 DA H1' 1 12 DA H2 4.665 3.664 6.665 4.521 4.519 4.523 . 0 0 "[ . 1]" 1
199 1 13 DT H1' 2 3 DA H2 3.899 2.956 5.899 5.287 5.278 5.294 . 0 0 "[ . 1]" 1
200 1 13 DT H3 2 3 DA H2 3.298 2.302 5.298 3.135 3.116 3.146 . 0 0 "[ . 1]" 1
201 1 14 DT H1' 2 3 DA H2 4.743 3.633 6.743 3.888 3.748 3.967 . 0 0 "[ . 1]" 1
202 2 2 DA H2 2 3 DA H2 3.982 3.032 5.982 3.863 3.732 3.929 . 0 0 "[ . 1]" 1
203 2 3 DA H1' 2 3 DA H2 5.000 3.469 7.000 4.505 4.500 4.509 . 0 0 "[ . 1]" 1
204 1 12 DA H2 2 4 DT H1' 3.728 2.800 5.728 5.101 5.011 5.195 . 0 0 "[ . 1]" 1
205 1 11 DA H2 2 4 DT H3 6.013 4.498 8.013 4.617 4.519 4.713 . 0 0 "[ . 1]" 1
206 1 12 DA H2 2 4 DT H3 3.342 2.314 5.342 2.587 2.512 2.649 . 0 0 "[ . 1]" 1
207 1 12 DA H2 2 5 DT H1' 5.037 3.657 7.037 4.385 4.146 4.587 . 0 0 "[ . 1]" 1
208 1 11 DA H2 2 5 DT H3 3.833 2.361 5.833 2.445 2.413 2.467 . 0 0 "[ . 1]" 1
209 1 12 DA H2 2 5 DT H3 4.376 3.218 6.376 3.703 3.490 3.843 . 0 0 "[ . 1]" 1
210 1 10 DT H3 2 6 DA H2 3.421 2.298 5.421 2.522 2.497 2.630 . 0 0 "[ . 1]" 1
211 1 9 DT H1' 2 7 DA H2 5.741 4.209 7.741 5.173 5.075 5.347 . 0 0 "[ . 1]" 1
212 1 9 DT H3 2 7 DA H2 3.345 2.389 5.345 2.590 2.504 2.711 . 0 0 "[ . 1]" 1
213 1 10 DT H1' 2 7 DA H2 4.561 3.405 6.561 3.913 3.648 4.284 . 0 0 "[ . 1]" 1
214 1 10 DT H3 2 7 DA H2 4.290 3.229 6.290 3.657 3.507 3.795 . 0 0 "[ . 1]" 1
215 2 6 DA H2 2 7 DA H2 4.086 3.200 6.086 3.596 3.508 3.736 . 0 0 "[ . 1]" 1
216 2 7 DA H1' 2 7 DA H2 4.934 3.483 6.934 4.447 4.442 4.453 . 0 0 "[ . 1]" 1
217 2 7 DA H2 2 8 DC H1' 3.393 2.626 5.393 4.471 4.122 4.744 . 0 0 "[ . 1]" 1
218 1 7 DA H2 2 9 DT H3 3.620 2.447 5.620 2.590 2.506 2.656 . 0 0 "[ . 1]" 1
219 1 5 DA H2 2 10 DA H2 3.670 2.602 5.670 4.058 3.940 4.229 . 0 0 "[ . 1]" 1
220 1 5 DA H2 2 11 DT H3 3.766 2.650 5.766 2.755 2.645 2.937 0.005 2 0 "[ . 1]" 1
221 1 4 DT H3 2 12 DA H2 3.495 2.548 5.495 3.269 3.257 3.280 . 0 0 "[ . 1]" 1
222 1 3 DA H2 2 13 DT H3 3.551 2.641 5.551 3.097 3.085 3.107 . 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 84
_Distance_constraint_stats_list.Viol_count 263
_Distance_constraint_stats_list.Viol_total 75.793
_Distance_constraint_stats_list.Viol_max 0.063
_Distance_constraint_stats_list.Viol_rms 0.0169
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0090
_Distance_constraint_stats_list.Viol_average_violations_only 0.0288
_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 1.052 0.052 7 0 "[ . 1]"
1 2 DA 1.038 0.063 6 0 "[ . 1]"
1 3 DA 0.404 0.029 3 0 "[ . 1]"
1 4 DT 0.563 0.036 8 0 "[ . 1]"
1 5 DA 0.033 0.012 3 0 "[ . 1]"
1 6 DT 0.012 0.005 9 0 "[ . 1]"
1 7 DA 0.291 0.039 10 0 "[ . 1]"
1 9 DT 0.488 0.062 8 0 "[ . 1]"
1 10 DT 0.337 0.031 7 0 "[ . 1]"
1 11 DA 1.268 0.061 4 0 "[ . 1]"
1 12 DA 0.334 0.036 8 0 "[ . 1]"
1 13 DT 0.560 0.042 3 0 "[ . 1]"
1 14 DT 0.138 0.021 7 0 "[ . 1]"
1 15 DA 1.062 0.059 10 0 "[ . 1]"
2 1 DT 1.062 0.059 10 0 "[ . 1]"
2 2 DA 0.138 0.021 7 0 "[ . 1]"
2 3 DA 0.560 0.042 3 0 "[ . 1]"
2 4 DT 0.334 0.036 8 0 "[ . 1]"
2 5 DT 1.268 0.061 4 0 "[ . 1]"
2 6 DA 0.337 0.031 7 0 "[ . 1]"
2 7 DA 0.488 0.062 8 0 "[ . 1]"
2 9 DT 0.291 0.039 10 0 "[ . 1]"
2 10 DA 0.012 0.005 9 0 "[ . 1]"
2 11 DT 0.033 0.012 3 0 "[ . 1]"
2 12 DA 0.563 0.036 8 0 "[ . 1]"
2 13 DT 0.404 0.029 3 0 "[ . 1]"
2 14 DT 1.038 0.063 6 0 "[ . 1]"
2 15 DA 1.052 0.052 7 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 DT N3 2 15 DA N1 2.920 2.720 3.120 2.918 2.913 2.921 . 0 0 "[ . 1]" 2
2 1 1 DT H3 2 15 DA N1 1.870 . 2.070 1.919 1.907 1.922 . 0 0 "[ . 1]" 2
3 1 1 DT O4 2 15 DA N6 2.890 2.690 3.090 3.139 3.138 3.141 0.051 6 0 "[ . 1]" 2
4 1 1 DT O2 2 15 DA H2 2.940 2.740 3.140 2.690 2.688 2.695 0.052 7 0 "[ . 1]" 2
5 1 1 DT O4 2 15 DA N1 3.690 3.490 3.890 3.824 3.757 3.837 . 0 0 "[ . 1]" 2
6 1 1 DT O2 2 15 DA N1 3.670 3.470 3.870 3.471 3.461 3.534 0.009 9 0 "[ . 1]" 2
7 1 2 DA N1 2 14 DT N3 2.920 2.720 3.120 2.894 2.888 2.898 . 0 0 "[ . 1]" 2
8 1 2 DA N1 2 14 DT H3 1.870 . 2.070 1.887 1.884 1.891 . 0 0 "[ . 1]" 2
9 1 2 DA N6 2 14 DT O4 2.890 2.690 3.090 3.134 3.129 3.139 0.049 9 0 "[ . 1]" 2
10 1 2 DA H2 2 14 DT O2 2.940 2.740 3.140 2.680 2.677 2.686 0.063 6 0 "[ . 1]" 2
11 1 2 DA N1 2 14 DT O4 3.690 3.490 3.890 3.558 3.496 3.617 . 0 0 "[ . 1]" 2
12 1 2 DA N1 2 14 DT O2 3.670 3.470 3.870 3.705 3.653 3.755 . 0 0 "[ . 1]" 2
13 1 3 DA N1 2 13 DT N3 2.920 2.720 3.120 3.037 3.027 3.054 . 0 0 "[ . 1]" 2
14 1 3 DA N1 2 13 DT H3 1.870 . 2.070 2.042 2.032 2.057 . 0 0 "[ . 1]" 2
15 1 3 DA N6 2 13 DT O4 2.890 2.690 3.090 3.105 3.098 3.114 0.024 9 0 "[ . 1]" 2
16 1 3 DA H2 2 13 DT O2 2.940 2.740 3.140 2.942 2.916 2.983 . 0 0 "[ . 1]" 2
17 1 3 DA N1 2 13 DT O4 3.690 3.490 3.890 3.915 3.908 3.919 0.029 3 0 "[ . 1]" 2
18 1 3 DA N1 2 13 DT O2 3.670 3.470 3.870 3.560 3.543 3.588 . 0 0 "[ . 1]" 2
19 1 4 DT N3 2 12 DA N1 2.920 2.720 3.120 2.985 2.977 2.995 . 0 0 "[ . 1]" 2
20 1 4 DT H3 2 12 DA N1 1.870 . 2.070 1.989 1.982 1.997 . 0 0 "[ . 1]" 2
21 1 4 DT O4 2 12 DA N6 2.890 2.690 3.090 2.736 2.726 2.752 . 0 0 "[ . 1]" 2
22 1 4 DT O2 2 12 DA H2 2.940 2.740 3.140 3.169 3.162 3.176 0.036 8 0 "[ . 1]" 2
23 1 4 DT O4 2 12 DA N1 3.690 3.490 3.890 3.916 3.908 3.922 0.032 1 0 "[ . 1]" 2
24 1 4 DT O2 2 12 DA N1 3.670 3.470 3.870 3.479 3.464 3.503 0.006 2 0 "[ . 1]" 2
25 1 5 DA N1 2 11 DT N3 2.920 2.720 3.120 2.985 2.929 3.034 . 0 0 "[ . 1]" 2
26 1 5 DA N1 2 11 DT H3 1.870 . 2.070 1.978 1.924 2.025 . 0 0 "[ . 1]" 2
27 1 5 DA N6 2 11 DT O4 2.890 2.690 3.090 2.994 2.816 3.102 0.012 3 0 "[ . 1]" 2
28 1 5 DA H2 2 11 DT O2 2.940 2.740 3.140 2.986 2.911 3.095 . 0 0 "[ . 1]" 2
29 1 5 DA N1 2 11 DT O4 3.690 3.490 3.890 3.596 3.503 3.697 . 0 0 "[ . 1]" 2
30 1 5 DA N1 2 11 DT O2 3.670 3.470 3.870 3.808 3.728 3.873 0.003 1 0 "[ . 1]" 2
31 1 6 DT N3 2 10 DA N1 2.920 2.720 3.120 2.907 2.890 2.960 . 0 0 "[ . 1]" 2
32 1 6 DT H3 2 10 DA N1 1.870 . 2.070 1.908 1.891 1.963 . 0 0 "[ . 1]" 2
33 1 6 DT O4 2 10 DA N6 2.890 2.690 3.090 2.867 2.767 3.046 . 0 0 "[ . 1]" 2
34 1 6 DT O2 2 10 DA H2 2.940 2.740 3.140 2.955 2.776 3.145 0.005 9 0 "[ . 1]" 2
35 1 6 DT O4 2 10 DA N1 3.690 3.490 3.890 3.523 3.486 3.632 0.004 2 0 "[ . 1]" 2
36 1 6 DT O2 2 10 DA N1 3.670 3.470 3.870 3.761 3.640 3.849 . 0 0 "[ . 1]" 2
37 1 7 DA N1 2 9 DT N3 2.920 2.720 3.120 2.868 2.848 2.891 . 0 0 "[ . 1]" 2
38 1 7 DA N1 2 9 DT H3 1.870 . 2.070 1.866 1.846 1.889 . 0 0 "[ . 1]" 2
39 1 7 DA N6 2 9 DT O4 2.890 2.690 3.090 2.933 2.847 3.093 0.003 3 0 "[ . 1]" 2
40 1 7 DA H2 2 9 DT O2 2.940 2.740 3.140 2.823 2.725 2.913 0.015 3 0 "[ . 1]" 2
41 1 7 DA N1 2 9 DT O4 3.690 3.490 3.890 3.463 3.451 3.475 0.039 10 0 "[ . 1]" 2
42 1 7 DA N1 2 9 DT O2 3.670 3.470 3.870 3.757 3.726 3.788 . 0 0 "[ . 1]" 2
43 1 9 DT N3 2 7 DA N1 2.920 2.720 3.120 2.923 2.909 2.948 . 0 0 "[ . 1]" 2
44 1 9 DT H3 2 7 DA N1 1.870 . 2.070 1.923 1.908 1.949 . 0 0 "[ . 1]" 2
45 1 9 DT O4 2 7 DA N6 2.890 2.690 3.090 2.936 2.797 3.050 . 0 0 "[ . 1]" 2
46 1 9 DT O2 2 7 DA H2 2.940 2.740 3.140 2.940 2.838 3.112 . 0 0 "[ . 1]" 2
47 1 9 DT O4 2 7 DA N1 3.690 3.490 3.890 3.444 3.428 3.460 0.062 8 0 "[ . 1]" 2
48 1 9 DT O2 2 7 DA N1 3.670 3.470 3.870 3.860 3.843 3.881 0.011 6 0 "[ . 1]" 2
49 1 10 DT N3 2 6 DA N1 2.920 2.720 3.120 2.911 2.879 2.938 . 0 0 "[ . 1]" 2
50 1 10 DT H3 2 6 DA N1 1.870 . 2.070 1.908 1.875 1.937 . 0 0 "[ . 1]" 2
51 1 10 DT O4 2 6 DA N6 2.890 2.690 3.090 3.071 2.898 3.113 0.023 8 0 "[ . 1]" 2
52 1 10 DT O2 2 6 DA H2 2.940 2.740 3.140 2.781 2.738 2.872 0.002 8 0 "[ . 1]" 2
53 1 10 DT O4 2 6 DA N1 3.690 3.490 3.890 3.466 3.459 3.473 0.031 7 0 "[ . 1]" 2
54 1 10 DT O2 2 6 DA N1 3.670 3.470 3.870 3.815 3.761 3.862 . 0 0 "[ . 1]" 2
55 1 11 DA N1 2 5 DT N3 2.920 2.720 3.120 2.884 2.876 2.893 . 0 0 "[ . 1]" 2
56 1 11 DA N1 2 5 DT H3 1.870 . 2.070 1.882 1.873 1.891 . 0 0 "[ . 1]" 2
57 1 11 DA N6 2 5 DT O4 2.890 2.690 3.090 3.124 3.102 3.151 0.061 4 0 "[ . 1]" 2
58 1 11 DA H2 2 5 DT O2 2.940 2.740 3.140 2.695 2.687 2.710 0.053 9 0 "[ . 1]" 2
59 1 11 DA N1 2 5 DT O4 3.690 3.490 3.890 3.442 3.430 3.448 0.060 4 0 "[ . 1]" 2
60 1 11 DA N1 2 5 DT O2 3.670 3.470 3.870 3.801 3.783 3.824 . 0 0 "[ . 1]" 2
61 1 12 DA N1 2 4 DT N3 2.920 2.720 3.120 2.927 2.904 2.953 . 0 0 "[ . 1]" 2
62 1 12 DA N1 2 4 DT H3 1.870 . 2.070 1.927 1.900 1.955 . 0 0 "[ . 1]" 2
63 1 12 DA N6 2 4 DT O4 2.890 2.690 3.090 2.972 2.868 3.094 0.004 3 0 "[ . 1]" 2
64 1 12 DA H2 2 4 DT O2 2.940 2.740 3.140 2.909 2.817 3.002 . 0 0 "[ . 1]" 2
65 1 12 DA N1 2 4 DT O4 3.690 3.490 3.890 3.458 3.454 3.463 0.036 8 0 "[ . 1]" 2
66 1 12 DA N1 2 4 DT O2 3.670 3.470 3.870 3.847 3.812 3.880 0.010 7 0 "[ . 1]" 2
67 1 13 DT N3 2 3 DA N1 2.920 2.720 3.120 3.105 3.097 3.119 . 0 0 "[ . 1]" 2
68 1 13 DT H3 2 3 DA N1 1.870 . 2.070 2.098 2.091 2.112 0.042 3 0 "[ . 1]" 2
69 1 13 DT O4 2 3 DA N6 2.890 2.690 3.090 3.012 2.985 3.055 . 0 0 "[ . 1]" 2
70 1 13 DT O2 2 3 DA H2 2.940 2.740 3.140 3.164 3.155 3.171 0.031 5 0 "[ . 1]" 2
71 1 13 DT O4 2 3 DA N1 3.690 3.490 3.890 3.893 3.892 3.897 0.007 6 0 "[ . 1]" 2
72 1 13 DT O2 2 3 DA N1 3.670 3.470 3.870 3.699 3.686 3.725 . 0 0 "[ . 1]" 2
73 1 14 DT N3 2 2 DA N1 2.920 2.720 3.120 2.903 2.899 2.907 . 0 0 "[ . 1]" 2
74 1 14 DT H3 2 2 DA N1 1.870 . 2.070 1.898 1.894 1.901 . 0 0 "[ . 1]" 2
75 1 14 DT O4 2 2 DA N6 2.890 2.690 3.090 3.097 3.092 3.105 0.015 7 0 "[ . 1]" 2
76 1 14 DT O2 2 2 DA H2 2.940 2.740 3.140 2.734 2.719 2.740 0.021 7 0 "[ . 1]" 2
77 1 14 DT O4 2 2 DA N1 3.690 3.490 3.890 3.527 3.485 3.619 0.005 4 0 "[ . 1]" 2
78 1 14 DT O2 2 2 DA N1 3.670 3.470 3.870 3.746 3.660 3.782 . 0 0 "[ . 1]" 2
79 1 15 DA N1 2 1 DT N3 2.920 2.720 3.120 2.896 2.891 2.913 . 0 0 "[ . 1]" 2
80 1 15 DA N1 2 1 DT H3 1.870 . 2.070 1.899 1.894 1.921 . 0 0 "[ . 1]" 2
81 1 15 DA N6 2 1 DT O4 2.890 2.690 3.090 3.139 3.133 3.143 0.053 9 0 "[ . 1]" 2
82 1 15 DA H2 2 1 DT O2 2.940 2.740 3.140 2.683 2.681 2.686 0.059 10 0 "[ . 1]" 2
83 1 15 DA N1 2 1 DT O4 3.690 3.490 3.890 3.569 3.490 3.820 0.000 4 0 "[ . 1]" 2
84 1 15 DA N1 2 1 DT O2 3.670 3.470 3.870 3.699 3.467 3.770 0.003 7 0 "[ . 1]" 2
stop_
save_
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