NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
483006 |
1uab   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1uab
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 47
_Distance_constraint_stats_list.Viol_count 159
_Distance_constraint_stats_list.Viol_total 121.630
_Distance_constraint_stats_list.Viol_max 0.146
_Distance_constraint_stats_list.Viol_rms 0.0251
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0090
_Distance_constraint_stats_list.Viol_average_violations_only 0.0450
_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 3 DG 0.463 0.056 7 0 "[ . 1 . ]"
1 4 DA 0.050 0.043 9 0 "[ . 1 . ]"
1 5 DG 0.551 0.062 6 0 "[ . 1 . ]"
1 6 DA 1.842 0.110 17 0 "[ . 1 . ]"
1 7 DT 0.877 0.080 12 0 "[ . 1 . ]"
1 8 DC 0.047 0.013 3 0 "[ . 1 . ]"
1 9 DT 2.439 0.146 9 0 "[ . 1 . ]"
1 10 DG 3.467 0.146 9 0 "[ . 1 . ]"
1 11 DC 1.059 0.093 6 0 "[ . 1 . ]"
2 2 DG 0.011 0.011 8 0 "[ . 1 . ]"
2 3 DC 0.114 0.045 15 0 "[ . 1 . ]"
2 4 DA 0.148 0.026 13 0 "[ . 1 . ]"
2 5 DG 0.883 0.080 12 0 "[ . 1 . ]"
2 6 6MA 0.000 0.000 . 0 "[ . 1 . ]"
2 7 DT 1.328 0.110 17 0 "[ . 1 . ]"
2 8 DC 0.021 0.011 8 0 "[ . 1 . ]"
2 9 DT 0.305 0.047 9 0 "[ . 1 . ]"
2 10 DC 0.703 0.056 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 3 DG H1 2 9 DT H3 4.200 3.200 4.200 3.501 3.387 3.603 . 0 0 "[ . 1 . ]" 1
2 1 5 DG H1 2 9 DT H3 4.200 3.200 4.200 4.018 3.837 4.216 0.016 14 0 "[ . 1 . ]" 1
3 1 5 DG H1 2 7 DT H3 4.200 3.200 4.200 3.980 3.865 4.162 . 0 0 "[ . 1 . ]" 1
4 1 7 DT H3 2 5 DG H1 4.200 3.200 4.200 4.252 4.236 4.280 0.080 12 0 "[ . 1 . ]" 1
5 1 9 DT H3 2 5 DG H1 4.200 3.200 4.200 4.033 3.585 4.206 0.006 9 0 "[ . 1 . ]" 1
6 1 9 DT H3 1 10 DG H1 4.200 3.200 4.200 4.334 4.299 4.346 0.146 9 0 "[ . 1 . ]" 1
7 1 8 DC H41 1 9 DT H3 4.000 3.000 5.000 4.809 4.278 4.942 . 0 0 "[ . 1 . ]" 1
8 1 8 DC H42 1 9 DT H3 5.000 4.000 6.000 5.909 5.388 6.013 0.013 3 0 "[ . 1 . ]" 1
9 1 9 DT H3 2 3 DC H41 4.000 3.000 5.000 4.672 4.541 4.729 . 0 0 "[ . 1 . ]" 1
10 1 9 DT H3 2 3 DC H42 5.000 4.000 6.000 5.964 5.759 6.045 0.045 15 0 "[ . 1 . ]" 1
11 1 9 DT H3 2 4 DA H61 5.000 . 5.000 2.300 2.196 2.412 . 0 0 "[ . 1 . ]" 1
12 1 9 DT H3 2 4 DA H62 4.000 3.000 4.000 3.783 3.691 3.882 . 0 0 "[ . 1 . ]" 1
13 1 9 DT H3 2 4 DA H2 3.000 . 3.000 2.813 2.717 2.899 . 0 0 "[ . 1 . ]" 1
14 1 4 DA H2 2 9 DT H3 3.000 . 3.000 2.796 2.668 2.938 . 0 0 "[ . 1 . ]" 1
15 1 4 DA H61 2 9 DT H3 2.500 . 2.500 2.429 2.354 2.543 0.043 9 0 "[ . 1 . ]" 1
16 1 4 DA H62 2 9 DT H3 4.000 3.000 4.000 3.928 3.852 4.008 0.008 9 0 "[ . 1 . ]" 1
17 2 8 DC H41 2 9 DT H3 4.000 3.000 5.000 4.408 4.163 4.649 . 0 0 "[ . 1 . ]" 1
18 2 8 DC H42 2 9 DT H3 5.000 4.000 6.000 5.380 5.054 5.652 . 0 0 "[ . 1 . ]" 1
19 2 9 DT H3 2 10 DC H41 4.000 3.000 5.000 3.912 3.773 4.029 . 0 0 "[ . 1 . ]" 1
20 2 9 DT H3 2 10 DC H42 5.000 4.000 6.000 4.066 3.953 4.213 0.047 9 0 "[ . 1 . ]" 1
21 1 6 DA H2 2 7 DT H3 3.000 . 3.000 3.071 3.051 3.110 0.110 17 0 "[ . 1 . ]" 1
22 1 6 DA H61 2 7 DT H3 2.500 . 2.500 2.431 2.389 2.441 . 0 0 "[ . 1 . ]" 1
23 1 6 DA H62 2 7 DT H3 4.000 3.000 4.000 4.004 3.955 4.019 0.019 9 0 "[ . 1 . ]" 1
24 2 7 DT H3 2 8 DC H41 4.000 3.000 5.000 4.257 4.194 4.357 . 0 0 "[ . 1 . ]" 1
25 2 7 DT H3 2 8 DC H42 5.000 4.000 6.000 4.338 4.263 4.464 . 0 0 "[ . 1 . ]" 1
26 1 7 DT H3 2 6 6MA H61 2.500 . 2.500 2.312 2.222 2.440 . 0 0 "[ . 1 . ]" 1
27 1 7 DT H3 2 6 6MA H2 4.000 3.000 4.000 3.144 3.061 3.223 . 0 0 "[ . 1 . ]" 1
28 1 7 DT H3 1 8 DC H41 4.000 3.000 5.000 4.217 4.147 4.323 . 0 0 "[ . 1 . ]" 1
29 1 7 DT H3 1 8 DC H42 5.000 4.000 6.000 4.399 4.313 4.513 . 0 0 "[ . 1 . ]" 1
30 1 11 DC H41 2 2 DG H1 2.500 . 2.500 2.292 2.017 2.511 0.011 8 0 "[ . 1 . ]" 1
31 1 11 DC H42 2 2 DG H1 4.000 3.000 4.000 3.749 3.509 3.959 . 0 0 "[ . 1 . ]" 1
32 1 3 DG H1 2 10 DC H41 2.500 . 2.500 2.527 2.511 2.556 0.056 7 0 "[ . 1 . ]" 1
33 1 3 DG H1 1 4 DA H2 4.000 3.000 5.000 4.505 4.339 4.607 . 0 0 "[ . 1 . ]" 1
34 1 3 DG H1 2 10 DC H42 4.000 3.000 4.000 3.949 3.893 3.991 . 0 0 "[ . 1 . ]" 1
35 1 3 DG H1 2 10 DC H5 5.000 4.000 6.000 4.884 4.779 4.948 . 0 0 "[ . 1 . ]" 1
36 1 10 DG H1 2 3 DC H41 2.500 . 2.500 2.060 2.000 2.121 . 0 0 "[ . 1 . ]" 1
37 1 10 DG H1 2 4 DA H2 4.000 3.000 5.000 4.960 4.640 5.026 0.026 13 0 "[ . 1 . ]" 1
38 1 10 DG H1 2 3 DC H42 4.000 3.000 4.000 3.597 3.548 3.653 . 0 0 "[ . 1 . ]" 1
39 1 10 DG H1 1 11 DC H5 5.000 4.000 6.000 6.062 6.008 6.093 0.093 6 0 "[ . 1 . ]" 1
40 1 5 DG H1 2 8 DC H41 2.500 . 2.500 2.450 2.107 2.511 0.011 8 0 "[ . 1 . ]" 1
41 1 5 DG H1 1 6 DA H2 4.000 3.000 5.000 5.030 5.007 5.062 0.062 6 0 "[ . 1 . ]" 1
42 1 4 DA H2 1 5 DG H1 4.000 3.000 5.000 4.215 3.988 4.489 . 0 0 "[ . 1 . ]" 1
43 1 5 DG H1 2 8 DC H42 4.000 3.000 4.000 3.929 3.628 3.989 . 0 0 "[ . 1 . ]" 1
44 1 5 DG H1 2 8 DC H5 5.000 4.000 6.000 4.928 4.765 4.974 . 0 0 "[ . 1 . ]" 1
45 1 8 DC H41 2 5 DG H1 2.500 . 2.500 2.289 2.194 2.342 . 0 0 "[ . 1 . ]" 1
46 2 5 DG H1 2 6 6MA H2 4.000 3.000 5.000 4.416 4.307 4.572 . 0 0 "[ . 1 . ]" 1
47 1 8 DC H42 2 5 DG H1 4.000 3.000 4.000 3.817 3.766 3.853 . 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 268
_Distance_constraint_stats_list.Viol_count 564
_Distance_constraint_stats_list.Viol_total 675.203
_Distance_constraint_stats_list.Viol_max 0.553
_Distance_constraint_stats_list.Viol_rms 0.0426
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0087
_Distance_constraint_stats_list.Viol_average_violations_only 0.0704
_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 DG 0.021 0.012 13 0 "[ . 1 . ]"
1 2 DC 1.090 0.069 9 0 "[ . 1 . ]"
1 3 DG 0.432 0.050 1 0 "[ . 1 . ]"
1 4 DA 0.570 0.036 16 0 "[ . 1 . ]"
1 5 DG 1.098 0.115 9 0 "[ . 1 . ]"
1 6 DA 19.232 0.553 7 13 "[******+*-1 **** ]"
1 7 DT 11.109 0.553 7 8 "[******+- 1 . ]"
1 8 DC 4.296 0.222 11 0 "[ . 1 . ]"
1 9 DT 4.512 0.112 12 0 "[ . 1 . ]"
1 10 DG 3.122 0.113 12 0 "[ . 1 . ]"
1 11 DC 1.053 0.113 12 0 "[ . 1 . ]"
1 12 DG 0.044 0.015 15 0 "[ . 1 . ]"
2 1 DC 0.376 0.029 15 0 "[ . 1 . ]"
2 2 DG 0.853 0.051 6 0 "[ . 1 . ]"
2 3 DC 1.467 0.062 16 0 "[ . 1 . ]"
2 4 DA 1.299 0.062 16 0 "[ . 1 . ]"
2 5 DG 3.545 0.169 15 0 "[ . 1 . ]"
2 6 6MA 5.881 0.169 15 0 "[ . 1 . ]"
2 7 DT 0.711 0.042 9 0 "[ . 1 . ]"
2 8 DC 0.927 0.042 9 0 "[ . 1 . ]"
2 9 DT 0.241 0.032 12 0 "[ . 1 . ]"
2 10 DC 0.671 0.036 16 0 "[ . 1 . ]"
2 11 DG 0.433 0.036 9 0 "[ . 1 . ]"
2 12 DC 0.094 0.012 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 DG H1' 1 1 DG H8 3.400 2.900 3.900 3.880 3.847 3.885 . 0 0 "[ . 1 . ]" 2
2 1 2 DC H1' 1 2 DC H6 3.500 2.500 4.500 3.656 3.641 3.664 . 0 0 "[ . 1 . ]" 2
3 1 3 DG H1' 1 3 DG H8 5.000 3.000 5.000 3.880 3.862 3.883 . 0 0 "[ . 1 . ]" 2
4 1 4 DA H1' 1 4 DA H8 4.600 3.000 5.200 3.852 3.848 3.864 . 0 0 "[ . 1 . ]" 2
5 1 5 DG H1' 1 5 DG H8 3.200 2.700 4.200 3.871 3.859 3.883 . 0 0 "[ . 1 . ]" 2
6 1 6 DA H1' 1 6 DA H8 4.100 3.300 4.900 3.886 3.877 3.898 . 0 0 "[ . 1 . ]" 2
7 1 7 DT H1' 1 7 DT H6 4.500 3.500 5.500 3.721 3.713 3.734 . 0 0 "[ . 1 . ]" 2
8 1 8 DC H1' 1 8 DC H6 5.000 3.000 5.000 3.645 3.639 3.679 . 0 0 "[ . 1 . ]" 2
9 1 9 DT H1' 1 9 DT H6 3.800 3.200 4.400 3.708 3.702 3.712 . 0 0 "[ . 1 . ]" 2
10 1 10 DG H1' 1 10 DG H8 5.000 3.000 5.000 3.877 3.872 3.882 . 0 0 "[ . 1 . ]" 2
11 1 11 DC H1' 1 11 DC H6 4.700 3.400 6.000 3.712 3.707 3.716 . 0 0 "[ . 1 . ]" 2
12 1 12 DG H1' 1 12 DG H8 3.400 2.900 3.900 3.857 3.836 3.874 . 0 0 "[ . 1 . ]" 2
13 2 1 DC H1' 2 1 DC H6 3.000 2.500 4.000 3.724 3.720 3.726 . 0 0 "[ . 1 . ]" 2
14 2 2 DG H1' 2 2 DG H8 5.000 3.000 5.000 3.856 3.848 3.862 . 0 0 "[ . 1 . ]" 2
15 2 3 DC H1' 2 3 DC H6 4.000 3.400 4.600 3.726 3.716 3.730 . 0 0 "[ . 1 . ]" 2
16 2 4 DA H1' 2 4 DA H8 4.100 3.600 4.600 3.888 3.880 3.892 . 0 0 "[ . 1 . ]" 2
17 2 5 DG H1' 2 5 DG H8 4.800 3.400 5.500 3.883 3.881 3.884 . 0 0 "[ . 1 . ]" 2
18 2 6 6MA H1' 2 6 6MA H8 3.200 2.700 4.200 3.752 3.744 3.756 . 0 0 "[ . 1 . ]" 2
19 2 7 DT H1' 2 7 DT H6 4.100 3.200 5.000 3.731 3.729 3.733 . 0 0 "[ . 1 . ]" 2
20 2 8 DC H1' 2 8 DC H6 5.000 3.000 5.000 3.720 3.714 3.727 . 0 0 "[ . 1 . ]" 2
21 2 9 DT H1' 2 9 DT H6 5.000 3.000 5.000 3.692 3.675 3.710 . 0 0 "[ . 1 . ]" 2
22 2 10 DC H1' 2 10 DC H6 5.000 3.000 5.000 3.690 3.667 3.721 . 0 0 "[ . 1 . ]" 2
23 2 11 DG H1' 2 11 DG H8 5.000 3.000 5.000 3.840 3.832 3.891 . 0 0 "[ . 1 . ]" 2
24 2 12 DC H1' 2 12 DC H6 4.300 3.300 4.800 3.724 3.723 3.727 . 0 0 "[ . 1 . ]" 2
25 1 1 DG H1' 1 2 DC H6 4.000 3.000 5.000 3.880 3.373 4.097 . 0 0 "[ . 1 . ]" 2
26 1 2 DC H1' 1 3 DG H8 6.000 3.000 6.000 3.182 3.119 3.362 . 0 0 "[ . 1 . ]" 2
27 1 3 DG H1' 1 4 DA H8 4.900 3.000 5.700 3.843 3.580 3.927 . 0 0 "[ . 1 . ]" 2
28 1 4 DA H1' 1 5 DG H8 6.000 3.000 6.000 3.461 3.197 3.972 . 0 0 "[ . 1 . ]" 2
29 1 5 DG H1' 1 6 DA H8 3.300 2.800 3.800 3.362 2.856 3.711 . 0 0 "[ . 1 . ]" 2
30 1 6 DA H1' 1 7 DT H6 4.200 2.800 5.100 3.314 3.185 3.448 . 0 0 "[ . 1 . ]" 2
31 1 7 DT H1' 1 8 DC H6 6.000 3.000 6.000 3.229 2.987 3.513 0.013 13 0 "[ . 1 . ]" 2
32 1 8 DC H1' 1 9 DT H6 5.000 3.000 6.000 3.929 3.789 4.006 . 0 0 "[ . 1 . ]" 2
33 1 9 DT H1' 1 10 DG H8 5.700 3.000 6.800 2.946 2.924 2.976 0.076 9 0 "[ . 1 . ]" 2
34 1 10 DG H1' 1 11 DC H6 3.600 3.000 4.100 3.014 2.978 3.155 0.022 6 0 "[ . 1 . ]" 2
35 1 11 DC H1' 1 12 DG H8 6.000 3.000 6.000 3.902 3.690 4.676 . 0 0 "[ . 1 . ]" 2
36 2 1 DC H1' 2 2 DG H8 6.000 3.000 6.000 3.999 3.705 4.923 . 0 0 "[ . 1 . ]" 2
37 2 2 DG H1' 2 3 DC H6 3.100 2.600 3.600 3.131 2.803 3.379 . 0 0 "[ . 1 . ]" 2
38 2 3 DC H1' 2 4 DA H8 5.000 3.000 6.000 3.497 3.191 3.824 . 0 0 "[ . 1 . ]" 2
39 2 4 DA H1' 2 5 DG H8 6.000 3.000 6.000 3.426 3.246 3.623 . 0 0 "[ . 1 . ]" 2
40 2 5 DG H1' 2 6 6MA H8 3.000 2.500 3.500 3.340 3.284 3.414 . 0 0 "[ . 1 . ]" 2
41 2 6 6MA H1' 2 7 DT H6 3.900 3.200 4.600 3.736 3.696 3.768 . 0 0 "[ . 1 . ]" 2
42 2 7 DT H1' 2 8 DC H6 3.900 3.200 4.600 3.633 3.542 3.689 . 0 0 "[ . 1 . ]" 2
43 2 8 DC H1' 2 9 DT H6 6.000 3.000 6.000 4.127 3.959 4.414 . 0 0 "[ . 1 . ]" 2
44 2 9 DT H1' 2 10 DC H6 6.000 3.000 6.000 3.671 3.249 3.954 . 0 0 "[ . 1 . ]" 2
45 2 10 DC H1' 2 11 DG H8 5.300 2.800 5.800 4.667 4.118 4.918 . 0 0 "[ . 1 . ]" 2
46 2 11 DG H1' 2 12 DC H6 6.000 3.000 6.000 4.166 3.346 4.386 . 0 0 "[ . 1 . ]" 2
47 1 2 DC H6 1 3 DG H8 6.000 4.000 6.000 5.703 5.651 5.847 . 0 0 "[ . 1 . ]" 2
48 1 4 DA H8 1 5 DG H8 6.000 4.000 6.000 5.184 5.059 5.337 . 0 0 "[ . 1 . ]" 2
49 1 5 DG H8 1 6 DA H8 6.000 4.000 6.000 5.077 4.708 5.298 . 0 0 "[ . 1 . ]" 2
50 1 6 DA H8 1 7 DT H6 4.400 3.800 5.000 5.136 5.066 5.185 0.185 12 0 "[ . 1 . ]" 2
51 1 7 DT H6 1 8 DC H6 6.000 4.000 6.000 4.862 4.733 5.001 . 0 0 "[ . 1 . ]" 2
52 1 8 DC H6 1 9 DT H6 5.700 4.200 6.200 5.135 5.068 5.170 . 0 0 "[ . 1 . ]" 2
53 1 9 DT H6 1 10 DG H8 6.000 4.000 6.000 4.579 4.256 4.863 . 0 0 "[ . 1 . ]" 2
54 1 10 DG H8 1 11 DC H6 6.000 4.000 6.000 5.527 5.248 5.629 . 0 0 "[ . 1 . ]" 2
55 2 2 DG H8 2 3 DC H6 6.000 4.000 6.000 5.201 4.958 5.302 . 0 0 "[ . 1 . ]" 2
56 2 4 DA H8 2 5 DG H8 6.000 4.000 6.000 5.428 5.209 5.606 . 0 0 "[ . 1 . ]" 2
57 2 5 DG H8 2 6 6MA H8 6.000 4.000 6.000 5.192 5.163 5.267 . 0 0 "[ . 1 . ]" 2
58 2 6 6MA H8 2 7 DT H6 5.000 3.500 5.900 4.561 4.490 4.619 . 0 0 "[ . 1 . ]" 2
59 2 7 DT H6 2 8 DC H6 6.000 4.000 6.000 4.532 4.498 4.552 . 0 0 "[ . 1 . ]" 2
60 2 8 DC H6 2 9 DT H6 6.000 4.000 6.000 4.928 4.805 5.181 . 0 0 "[ . 1 . ]" 2
61 2 10 DC H6 2 11 DG H8 6.000 4.000 6.000 5.917 5.677 6.036 0.036 9 0 "[ . 1 . ]" 2
62 2 11 DG H8 2 12 DC H6 6.000 4.000 6.000 5.845 5.193 5.991 . 0 0 "[ . 1 . ]" 2
63 1 7 DT H6 1 8 DC H5 4.300 2.800 5.300 3.462 3.392 3.612 . 0 0 "[ . 1 . ]" 2
64 1 10 DG H8 1 11 DC H5 4.400 3.400 4.900 4.023 3.894 4.085 . 0 0 "[ . 1 . ]" 2
65 2 2 DG H8 2 3 DC H5 5.000 3.500 6.000 3.468 3.449 3.491 0.051 6 0 "[ . 1 . ]" 2
66 2 7 DT H6 2 8 DC H5 4.500 3.000 5.400 3.600 3.572 3.626 . 0 0 "[ . 1 . ]" 2
67 2 9 DT H6 2 10 DC H5 3.400 2.900 4.400 3.587 3.439 3.779 . 0 0 "[ . 1 . ]" 2
68 2 11 DG H8 2 12 DC H5 5.000 3.500 6.000 4.532 4.189 4.768 . 0 0 "[ . 1 . ]" 2
69 1 4 DA H2 1 5 DG H1' 4.700 4.200 5.700 5.701 5.387 5.735 0.035 12 0 "[ . 1 . ]" 2
70 1 4 DA H2 2 10 DC H1' 4.000 3.500 5.000 4.988 4.780 5.036 0.036 16 0 "[ . 1 . ]" 2
71 1 6 DA H1' 1 6 DA H2 4.200 3.700 4.700 4.471 4.441 4.499 . 0 0 "[ . 1 . ]" 2
72 1 6 DA H2 1 7 DT H1' 4.000 3.000 5.000 4.217 4.010 4.310 . 0 0 "[ . 1 . ]" 2
73 1 6 DA H2 2 8 DC H1' 5.000 3.500 6.000 4.809 4.460 5.023 . 0 0 "[ . 1 . ]" 2
74 1 8 DC H1' 2 6 6MA H2 5.000 3.500 6.000 3.886 3.794 3.958 . 0 0 "[ . 1 . ]" 2
75 2 6 6MA H2 2 7 DT H1' 4.300 3.800 5.300 3.974 3.879 4.065 . 0 0 "[ . 1 . ]" 2
76 1 1 DG H2' 1 1 DG H8 2.000 . 3.000 2.346 2.094 2.721 . 0 0 "[ . 1 . ]" 2
77 1 2 DC H2' 1 2 DC H6 1.900 . 2.900 2.937 2.905 2.969 0.069 9 0 "[ . 1 . ]" 2
78 1 3 DG H2' 1 3 DG H8 2.000 . 3.000 2.629 2.551 2.813 . 0 0 "[ . 1 . ]" 2
79 1 4 DA H2' 1 4 DA H8 2.200 . 2.700 2.100 2.086 2.148 . 0 0 "[ . 1 . ]" 2
80 1 5 DG H2' 1 5 DG H8 2.000 . 3.000 2.225 2.171 2.335 . 0 0 "[ . 1 . ]" 2
81 1 6 DA Q2' 1 6 DA H8 . 2.800 3.000 2.360 2.285 2.436 0.515 12 5 "[ . -1 +*** ]" 2
82 1 7 DT H2' 1 7 DT H6 1.900 . 2.400 2.125 2.039 2.253 . 0 0 "[ . 1 . ]" 2
83 1 8 DC H2' 1 8 DC H6 2.000 . 3.000 2.932 2.786 2.957 . 0 0 "[ . 1 . ]" 2
84 1 9 DT H2' 1 9 DT H6 2.000 . 3.000 2.000 1.987 2.013 . 0 0 "[ . 1 . ]" 2
85 1 10 DG H2' 1 10 DG H8 2.000 . 3.000 2.295 2.264 2.322 . 0 0 "[ . 1 . ]" 2
86 1 11 DC H2' 1 11 DC H6 2.000 . 3.000 2.016 1.953 2.093 . 0 0 "[ . 1 . ]" 2
87 1 12 DG H2' 1 12 DG H8 2.000 . 3.000 2.140 2.053 2.243 . 0 0 "[ . 1 . ]" 2
88 2 1 DC H2' 2 1 DC H6 2.200 . 2.700 2.316 2.259 2.434 . 0 0 "[ . 1 . ]" 2
89 2 2 DG H2' 2 2 DG H8 2.000 . 3.000 2.132 2.090 2.157 . 0 0 "[ . 1 . ]" 2
90 2 3 DC H2' 2 3 DC H6 2.100 . 2.600 2.125 1.976 2.287 . 0 0 "[ . 1 . ]" 2
91 2 4 DA H2' 2 4 DA H8 2.100 . 2.600 2.611 2.503 2.657 0.057 15 0 "[ . 1 . ]" 2
92 2 5 DG H2' 2 5 DG H8 2.200 . 2.700 2.475 2.423 2.526 . 0 0 "[ . 1 . ]" 2
93 2 6 6MA H2' 2 6 6MA H8 2.000 . 3.000 2.788 2.755 2.827 . 0 0 "[ . 1 . ]" 2
94 2 7 DT H2' 2 7 DT H6 1.900 . 2.400 2.172 2.147 2.190 . 0 0 "[ . 1 . ]" 2
95 2 8 DC H2' 2 8 DC H6 2.000 . 3.000 2.605 2.552 2.651 . 0 0 "[ . 1 . ]" 2
96 2 9 DT H2' 2 9 DT H6 1.900 . 2.900 2.482 1.953 2.736 . 0 0 "[ . 1 . ]" 2
97 2 10 DC H2' 2 10 DC H6 2.000 . 3.000 2.726 2.526 2.902 . 0 0 "[ . 1 . ]" 2
98 2 11 DG H2' 2 11 DG H8 2.000 . 3.000 2.091 2.056 2.348 . 0 0 "[ . 1 . ]" 2
99 2 12 DC H2' 2 12 DC H6 2.000 . 3.000 2.105 2.057 2.388 . 0 0 "[ . 1 . ]" 2
100 1 1 DG H2'' 1 1 DG H8 4.500 3.000 4.500 3.774 3.460 4.068 . 0 0 "[ . 1 . ]" 2
101 1 2 DC H2'' 1 2 DC H6 4.000 3.000 5.000 4.226 4.205 4.246 . 0 0 "[ . 1 . ]" 2
102 1 3 DG H2'' 1 3 DG H8 4.500 3.000 4.500 4.032 3.978 4.168 . 0 0 "[ . 1 . ]" 2
103 1 4 DA H2'' 1 4 DA H8 4.100 3.200 5.000 3.609 3.560 3.643 . 0 0 "[ . 1 . ]" 2
104 1 5 DG H2'' 1 5 DG H8 4.500 3.000 4.500 3.655 3.592 3.737 . 0 0 "[ . 1 . ]" 2
105 1 7 DT H2'' 1 7 DT H6 3.000 . 4.000 3.609 3.474 3.768 . 0 0 "[ . 1 . ]" 2
106 1 8 DC H2'' 1 8 DC H6 3.000 . 4.000 4.208 4.121 4.222 0.222 11 0 "[ . 1 . ]" 2
107 1 9 DT H2'' 1 9 DT H6 2.300 . 3.300 3.400 3.386 3.412 0.112 12 0 "[ . 1 . ]" 2
108 1 10 DG H2'' 1 10 DG H8 3.000 . 4.000 3.811 3.759 3.847 . 0 0 "[ . 1 . ]" 2
109 1 11 DC H2'' 1 11 DC H6 2.700 2.200 3.700 3.567 3.467 3.645 . 0 0 "[ . 1 . ]" 2
110 1 12 DG H2'' 1 12 DG H8 3.000 . 4.000 3.533 3.466 3.684 . 0 0 "[ . 1 . ]" 2
111 2 1 DC H2'' 2 1 DC H6 4.800 3.800 5.300 3.802 3.771 3.890 0.029 15 0 "[ . 1 . ]" 2
112 2 2 DG H2'' 2 2 DG H8 3.000 . 4.000 3.484 3.407 3.524 . 0 0 "[ . 1 . ]" 2
113 2 3 DC H2'' 2 3 DC H6 4.000 3.000 4.500 3.593 3.437 3.737 . 0 0 "[ . 1 . ]" 2
114 2 4 DA H2'' 2 4 DA H8 4.100 3.100 4.600 4.088 4.010 4.118 . 0 0 "[ . 1 . ]" 2
115 2 5 DG H2'' 2 5 DG H8 3.000 . 4.000 3.874 3.820 3.924 . 0 0 "[ . 1 . ]" 2
116 2 6 6MA H2'' 2 6 6MA H8 3.000 2.500 4.000 4.134 4.113 4.156 0.156 5 0 "[ . 1 . ]" 2
117 2 7 DT H2'' 2 7 DT H6 4.200 2.800 4.900 3.520 3.491 3.540 . 0 0 "[ . 1 . ]" 2
118 2 8 DC H2'' 2 8 DC H6 3.000 . 4.000 4.006 3.973 4.033 0.033 3 0 "[ . 1 . ]" 2
119 2 9 DT H2'' 2 9 DT H6 3.300 2.400 4.200 3.860 3.335 4.083 . 0 0 "[ . 1 . ]" 2
120 2 10 DC H2'' 2 10 DC H6 3.500 2.300 4.700 4.083 3.960 4.203 . 0 0 "[ . 1 . ]" 2
121 2 11 DG H2'' 2 11 DG H8 3.000 . 4.000 3.392 3.348 3.734 . 0 0 "[ . 1 . ]" 2
122 2 12 DC H2'' 2 12 DC H6 3.000 . 4.000 3.581 3.532 3.831 . 0 0 "[ . 1 . ]" 2
123 1 1 DG H2' 1 2 DC H6 4.500 2.500 4.500 3.969 3.457 4.107 . 0 0 "[ . 1 . ]" 2
124 1 2 DC H2' 1 3 DG H8 4.500 2.500 4.500 3.497 3.435 3.594 . 0 0 "[ . 1 . ]" 2
125 1 3 DG H2' 1 4 DA H8 4.500 2.500 4.500 3.678 3.491 3.807 . 0 0 "[ . 1 . ]" 2
126 1 4 DA H2' 1 5 DG H8 4.500 2.500 4.500 3.696 3.576 4.008 . 0 0 "[ . 1 . ]" 2
127 1 5 DG H2' 1 6 DA H8 4.500 2.500 4.500 3.805 3.202 3.903 . 0 0 "[ . 1 . ]" 2
128 1 6 DA Q2' 1 7 DT H6 . 2.500 2.600 2.159 1.947 2.353 0.553 7 8 "[******+- 1 . ]" 2
129 1 7 DT H2' 1 8 DC H6 4.500 2.500 4.500 3.455 2.998 3.855 . 0 0 "[ . 1 . ]" 2
130 1 8 DC H2' 1 9 DT H6 4.500 2.500 4.500 2.529 2.489 2.679 0.011 9 0 "[ . 1 . ]" 2
131 1 9 DT H2' 1 10 DG H8 3.400 2.400 3.900 3.652 3.469 3.794 . 0 0 "[ . 1 . ]" 2
132 1 10 DG H2' 1 11 DC H6 4.500 2.500 4.500 3.810 3.562 3.984 . 0 0 "[ . 1 . ]" 2
133 1 11 DC H2' 1 12 DG H8 3.500 2.500 4.000 3.272 2.853 4.015 0.015 15 0 "[ . 1 . ]" 2
134 2 1 DC H2' 2 2 DG H8 4.500 2.200 5.200 2.800 2.477 3.466 . 0 0 "[ . 1 . ]" 2
135 2 2 DG H2' 2 3 DC H6 4.500 2.500 4.500 3.972 3.857 4.072 . 0 0 "[ . 1 . ]" 2
136 2 3 DC H2' 2 4 DA H8 4.000 2.500 4.500 3.841 3.767 3.978 . 0 0 "[ . 1 . ]" 2
137 2 4 DA H2' 2 5 DG H8 4.500 2.500 4.500 3.213 3.026 3.335 . 0 0 "[ . 1 . ]" 2
138 2 5 DG H2' 2 6 6MA H8 4.500 2.500 4.500 3.838 3.783 3.906 . 0 0 "[ . 1 . ]" 2
139 2 6 6MA H2' 2 7 DT H6 3.400 2.200 4.200 2.197 2.185 2.219 0.015 1 0 "[ . 1 . ]" 2
140 2 7 DT H2' 2 8 DC H6 4.500 2.500 4.500 3.780 3.743 3.812 . 0 0 "[ . 1 . ]" 2
141 2 8 DC H2' 2 9 DT H6 4.500 2.500 4.500 2.541 2.468 2.822 0.032 12 0 "[ . 1 . ]" 2
142 2 9 DT H2' 2 10 DC H6 4.500 2.500 4.500 3.024 2.472 3.918 0.028 3 0 "[ . 1 . ]" 2
143 2 10 DC H2' 2 11 DG H8 4.400 2.400 5.100 3.688 3.561 3.792 . 0 0 "[ . 1 . ]" 2
144 2 11 DG H2' 2 12 DC H6 4.500 2.500 4.500 4.378 3.608 4.503 0.003 15 0 "[ . 1 . ]" 2
145 1 1 DG H2'' 1 2 DC H6 2.700 2.100 3.000 2.351 2.091 2.448 0.009 13 0 "[ . 1 . ]" 2
146 1 2 DC H2'' 1 3 DG H8 3.500 . 3.500 2.002 1.963 2.026 . 0 0 "[ . 1 . ]" 2
147 1 3 DG H2'' 1 4 DA H8 3.500 . 3.500 2.456 2.312 2.619 . 0 0 "[ . 1 . ]" 2
148 1 4 DA H2'' 1 5 DG H8 3.500 . 3.500 2.215 2.018 2.779 . 0 0 "[ . 1 . ]" 2
149 1 5 DG H2'' 1 6 DA H8 2.100 . 2.400 2.371 1.976 2.462 0.062 9 0 "[ . 1 . ]" 2
150 1 7 DT H2'' 1 8 DC H6 2.000 . 3.000 2.198 1.985 2.462 . 0 0 "[ . 1 . ]" 2
151 1 8 DC H2'' 1 9 DT H6 2.300 . 2.600 1.962 1.930 1.975 0.070 12 0 "[ . 1 . ]" 2
152 1 9 DT H2'' 1 10 DG H8 2.900 2.300 3.200 2.234 2.223 2.246 0.077 8 0 "[ . 1 . ]" 2
153 1 10 DG H2'' 1 11 DC H6 2.300 . 2.600 2.214 2.108 2.300 . 0 0 "[ . 1 . ]" 2
154 1 11 DC H2'' 1 12 DG H8 3.500 . 3.500 2.179 2.013 2.807 . 0 0 "[ . 1 . ]" 2
155 2 1 DC H2'' 2 2 DG H8 2.700 2.100 3.000 2.202 2.078 2.838 0.022 5 0 "[ . 1 . ]" 2
156 2 2 DG H2'' 2 3 DC H6 2.600 . 2.900 2.320 2.263 2.407 . 0 0 "[ . 1 . ]" 2
157 2 3 DC H2'' 2 4 DA H8 3.200 2.300 3.500 2.505 2.410 2.645 . 0 0 "[ . 1 . ]" 2
158 2 4 DA H2'' 2 5 DG H8 2.600 . 2.900 2.029 1.977 2.076 0.023 15 0 "[ . 1 . ]" 2
159 2 5 DG H2'' 2 6 6MA H8 2.000 . 3.000 2.470 2.424 2.528 . 0 0 "[ . 1 . ]" 2
160 2 6 6MA H2'' 2 7 DT H6 2.200 . 2.800 2.319 2.306 2.340 . 0 0 "[ . 1 . ]" 2
161 2 7 DT H2'' 2 8 DC H6 2.000 . 3.000 2.612 2.570 2.643 . 0 0 "[ . 1 . ]" 2
162 2 8 DC H2'' 2 9 DT H6 2.300 . 2.600 2.215 2.051 2.425 . 0 0 "[ . 1 . ]" 2
163 2 9 DT H2'' 2 10 DC H6 2.500 . 2.800 2.221 2.022 2.648 . 0 0 "[ . 1 . ]" 2
164 2 10 DC H2'' 2 11 DG H8 3.500 . 3.500 2.885 2.379 3.016 . 0 0 "[ . 1 . ]" 2
165 2 11 DG H2'' 2 12 DC H6 3.500 . 3.500 2.707 2.001 2.839 . 0 0 "[ . 1 . ]" 2
166 1 1 DG H3' 1 1 DG H8 5.500 3.500 5.500 4.328 4.251 4.618 . 0 0 "[ . 1 . ]" 2
167 1 2 DC H3' 1 2 DC H6 3.500 3.000 4.500 4.323 4.238 4.444 . 0 0 "[ . 1 . ]" 2
168 1 3 DG H3' 1 3 DG H8 5.500 3.500 5.500 4.470 4.373 4.574 . 0 0 "[ . 1 . ]" 2
169 1 4 DA H3' 1 4 DA H8 5.100 3.500 6.200 4.083 3.961 4.293 . 0 0 "[ . 1 . ]" 2
170 1 5 DG H3' 1 5 DG H8 5.500 3.500 5.500 4.262 3.919 4.374 . 0 0 "[ . 1 . ]" 2
171 1 6 DA H3' 1 6 DA H8 4.200 3.200 5.200 3.873 3.678 4.012 . 0 0 "[ . 1 . ]" 2
172 1 7 DT H3' 1 7 DT H6 4.000 3.100 4.900 3.870 3.634 4.204 . 0 0 "[ . 1 . ]" 2
173 1 8 DC H3' 1 8 DC H6 3.700 3.000 4.400 4.271 4.086 4.325 . 0 0 "[ . 1 . ]" 2
174 1 9 DT H3' 1 9 DT H6 4.300 3.300 5.300 4.153 4.118 4.188 . 0 0 "[ . 1 . ]" 2
175 1 10 DG H3' 1 10 DG H8 4.800 3.300 5.800 4.081 3.983 4.280 . 0 0 "[ . 1 . ]" 2
176 1 11 DC H3' 1 11 DC H6 4.100 3.200 5.000 3.669 3.560 3.910 . 0 0 "[ . 1 . ]" 2
177 1 12 DG H3' 1 12 DG H8 5.500 3.500 5.500 4.285 4.182 4.314 . 0 0 "[ . 1 . ]" 2
178 2 1 DC H3' 2 1 DC H6 4.600 3.200 6.000 3.854 3.548 3.905 . 0 0 "[ . 1 . ]" 2
179 2 2 DG H3' 2 2 DG H8 5.500 3.500 5.500 4.336 4.246 4.398 . 0 0 "[ . 1 . ]" 2
180 2 3 DC H3' 2 3 DC H6 4.600 3.600 5.600 4.072 4.044 4.133 . 0 0 "[ . 1 . ]" 2
181 2 4 DA H3' 2 4 DA H8 4.400 3.400 5.400 3.959 3.907 4.013 . 0 0 "[ . 1 . ]" 2
182 2 5 DG H3' 2 5 DG H8 5.500 3.500 5.500 4.434 4.418 4.449 . 0 0 "[ . 1 . ]" 2
183 2 6 6MA H3' 2 6 6MA H8 2.700 2.200 3.900 3.694 3.648 3.739 . 0 0 "[ . 1 . ]" 2
184 2 7 DT H3' 2 7 DT H6 4.100 3.100 5.100 4.320 4.301 4.341 . 0 0 "[ . 1 . ]" 2
185 2 8 DC H3' 2 8 DC H6 3.000 2.500 4.000 3.755 3.713 3.810 . 0 0 "[ . 1 . ]" 2
186 2 9 DT H3' 2 9 DT H6 4.000 2.900 5.100 4.192 3.991 4.301 . 0 0 "[ . 1 . ]" 2
187 2 10 DC H3' 2 10 DC H6 3.800 3.200 4.400 4.190 3.887 4.355 . 0 0 "[ . 1 . ]" 2
188 2 11 DG H3' 2 11 DG H8 4.400 3.800 5.000 4.337 4.292 4.425 . 0 0 "[ . 1 . ]" 2
189 2 12 DC H3' 2 12 DC H6 5.500 3.000 5.500 4.020 3.993 4.136 . 0 0 "[ . 1 . ]" 2
190 1 1 DG H3' 1 2 DC H6 6.200 4.200 6.200 4.552 4.415 4.750 . 0 0 "[ . 1 . ]" 2
191 1 2 DC H3' 1 3 DG H8 3.600 3.100 4.600 4.612 4.482 4.650 0.050 1 0 "[ . 1 . ]" 2
192 1 3 DG H3' 1 4 DA H8 5.000 4.000 6.000 5.053 4.944 5.231 . 0 0 "[ . 1 . ]" 2
193 1 4 DA H3' 1 5 DG H8 6.000 4.000 6.000 4.783 4.515 5.374 . 0 0 "[ . 1 . ]" 2
194 1 5 DG H3' 1 6 DA H8 4.700 3.400 6.000 5.041 4.697 5.108 . 0 0 "[ . 1 . ]" 2
195 1 6 DA H3' 1 7 DT H6 4.400 3.400 5.400 4.846 4.640 5.048 . 0 0 "[ . 1 . ]" 2
196 1 7 DT H3' 1 8 DC H6 4.500 3.500 5.500 4.880 4.651 5.138 . 0 0 "[ . 1 . ]" 2
197 1 8 DC H3' 1 9 DT H6 4.500 3.600 5.400 4.051 3.977 4.231 . 0 0 "[ . 1 . ]" 2
198 1 9 DT H3' 1 10 DG H8 3.900 3.400 4.900 4.854 4.743 4.915 0.015 15 0 "[ . 1 . ]" 2
199 1 10 DG H3' 1 11 DC H6 5.300 4.200 6.400 4.788 4.645 4.832 . 0 0 "[ . 1 . ]" 2
200 1 11 DC H3' 1 12 DG H8 6.000 4.000 6.000 4.543 4.341 5.005 . 0 0 "[ . 1 . ]" 2
201 2 1 DC H3' 2 2 DG H8 5.600 4.000 6.700 4.357 4.070 4.477 . 0 0 "[ . 1 . ]" 2
202 2 2 DG H3' 2 3 DC H6 4.700 3.900 5.500 4.773 4.599 5.007 . 0 0 "[ . 1 . ]" 2
203 2 3 DC H3' 2 4 DA H8 5.700 4.900 6.500 5.171 5.092 5.269 . 0 0 "[ . 1 . ]" 2
204 2 4 DA H3' 2 5 DG H8 5.000 4.000 6.000 4.623 4.443 4.708 . 0 0 "[ . 1 . ]" 2
205 2 5 DG H3' 2 6 6MA H8 4.500 3.500 5.500 5.162 5.122 5.216 . 0 0 "[ . 1 . ]" 2
206 2 6 6MA H3' 2 7 DT H6 5.000 4.000 6.000 4.202 4.182 4.224 . 0 0 "[ . 1 . ]" 2
207 2 7 DT H3' 2 8 DC H6 4.500 3.500 5.500 5.291 5.244 5.327 . 0 0 "[ . 1 . ]" 2
208 2 8 DC H3' 2 9 DT H6 4.500 3.500 5.500 4.099 3.975 4.228 . 0 0 "[ . 1 . ]" 2
209 2 9 DT H3' 2 10 DC H6 4.500 3.500 5.500 4.624 4.214 5.332 . 0 0 "[ . 1 . ]" 2
210 2 10 DC H3' 2 11 DG H8 4.200 3.700 5.200 5.140 4.779 5.227 0.027 7 0 "[ . 1 . ]" 2
211 2 11 DG H3' 2 12 DC H6 6.000 4.000 6.000 4.668 4.520 4.718 . 0 0 "[ . 1 . ]" 2
212 1 6 DA H4' 1 7 DT H6 4.900 4.200 6.300 6.109 5.862 6.308 0.008 13 0 "[ . 1 . ]" 2
213 1 10 DG H4' 1 11 DC H6 6.000 4.500 6.500 5.760 5.639 5.989 . 0 0 "[ . 1 . ]" 2
214 2 2 DG H4' 2 3 DC H6 6.000 4.500 6.500 5.617 5.216 6.032 . 0 0 "[ . 1 . ]" 2
215 2 6 6MA H4' 2 7 DT H6 4.700 3.400 6.700 5.941 5.929 5.960 . 0 0 "[ . 1 . ]" 2
216 1 5 DG H1' 1 6 DA H1' 6.000 4.500 6.000 5.668 5.058 5.937 . 0 0 "[ . 1 . ]" 2
217 2 5 DG H1' 2 6 6MA H1' 6.000 4.500 6.000 5.564 5.489 5.638 . 0 0 "[ . 1 . ]" 2
218 2 6 6MA H1' 2 7 DT H1' 6.000 4.500 6.000 4.648 4.556 4.706 . 0 0 "[ . 1 . ]" 2
219 1 6 DA H1' 1 7 DT H3' 4.800 4.300 5.300 5.377 5.256 5.469 0.169 17 0 "[ . 1 . ]" 2
220 1 10 DG H1' 1 11 DC H3' 4.400 3.900 5.400 5.454 5.430 5.513 0.113 12 0 "[ . 1 . ]" 2
221 2 6 6MA H1' 2 7 DT H3' 4.400 3.900 5.400 5.257 5.228 5.293 . 0 0 "[ . 1 . ]" 2
222 1 7 DT H1' 1 8 DC H5 4.000 3.000 5.000 4.013 3.839 4.348 . 0 0 "[ . 1 . ]" 2
223 1 10 DG H1' 1 11 DC H5 4.000 3.000 5.000 3.452 3.300 3.852 . 0 0 "[ . 1 . ]" 2
224 2 2 DG H1' 2 3 DC H5 4.000 3.000 5.000 3.411 3.038 3.868 . 0 0 "[ . 1 . ]" 2
225 2 7 DT H1' 2 8 DC H5 4.000 3.000 5.000 4.766 4.720 4.801 . 0 0 "[ . 1 . ]" 2
226 2 9 DT H1' 2 10 DC H5 4.000 3.000 5.000 4.531 4.271 4.751 . 0 0 "[ . 1 . ]" 2
227 2 11 DG H1' 2 12 DC H5 4.000 3.000 5.000 4.663 4.205 4.932 . 0 0 "[ . 1 . ]" 2
228 1 1 DG H2'' 1 2 DC H5 2.500 . 3.000 2.133 2.026 3.012 0.012 13 0 "[ . 1 . ]" 2
229 1 7 DT H2'' 1 8 DC H5 2.200 . 3.200 2.974 2.877 3.217 0.017 5 0 "[ . 1 . ]" 2
230 1 10 DG H2'' 1 11 DC H5 2.500 . 3.500 2.477 2.210 2.974 . 0 0 "[ . 1 . ]" 2
231 2 2 DG H2'' 2 3 DC H5 3.200 2.200 3.700 2.517 2.188 3.060 0.012 12 0 "[ . 1 . ]" 2
232 2 7 DT H2'' 2 8 DC H5 2.800 2.300 3.800 3.811 3.781 3.822 0.022 16 0 "[ . 1 . ]" 2
233 2 11 DG H2'' 2 12 DC H5 3.100 2.100 3.600 2.673 2.422 2.878 . 0 0 "[ . 1 . ]" 2
234 1 2 DC H1' 1 3 DG H5' 2.000 . 3.500 2.367 2.209 2.578 . 0 0 "[ . 1 . ]" 2
235 1 3 DG H1' 1 4 DA H5' 3.100 2.100 3.600 2.731 2.206 2.970 . 0 0 "[ . 1 . ]" 2
236 1 4 DA H1' 1 5 DG H5' 2.000 . 3.500 3.305 3.130 3.523 0.023 17 0 "[ . 1 . ]" 2
237 1 5 DG H1' 1 6 DA H5' 2.900 . 3.400 2.511 2.004 3.162 . 0 0 "[ . 1 . ]" 2
238 1 6 DA H1' 1 7 DT H5' 2.000 . 3.500 3.157 2.744 3.522 0.022 15 0 "[ . 1 . ]" 2
239 1 9 DT H1' 1 10 DG H5' 2.000 . 3.500 2.244 2.051 2.514 . 0 0 "[ . 1 . ]" 2
240 1 10 DG H1' 1 11 DC H5' 2.000 . 3.500 2.305 2.173 2.694 . 0 0 "[ . 1 . ]" 2
241 1 11 DC H1' 1 12 DG H5' 2.000 . 3.500 3.127 2.977 3.281 . 0 0 "[ . 1 . ]" 2
242 2 1 DC H1' 2 2 DG H5' 2.000 . 3.500 2.603 2.478 2.875 . 0 0 "[ . 1 . ]" 2
243 2 2 DG H1' 2 3 DC H5' 2.800 . 3.300 3.126 2.519 3.324 0.024 12 0 "[ . 1 . ]" 2
244 2 3 DC H1' 2 4 DA H5' 2.000 . 3.500 3.551 3.532 3.562 0.062 16 0 "[ . 1 . ]" 2
245 2 4 DA H1' 2 5 DG H5' 2.700 . 3.700 2.547 2.399 3.043 . 0 0 "[ . 1 . ]" 2
246 2 5 DG H1' 2 6 6MA H5' 2.600 . 3.100 3.172 3.147 3.193 0.093 15 0 "[ . 1 . ]" 2
247 2 6 6MA H1' 2 7 DT H5' 2.000 . 3.500 2.122 2.099 2.148 . 0 0 "[ . 1 . ]" 2
248 2 7 DT H1' 2 8 DC H5' 2.000 . 3.500 3.525 3.512 3.542 0.042 9 0 "[ . 1 . ]" 2
249 2 10 DC H1' 2 11 DG H5' 2.000 . 3.500 2.361 2.173 2.505 . 0 0 "[ . 1 . ]" 2
250 2 11 DG H1' 2 12 DC H5' 2.000 . 3.500 3.423 2.100 3.512 0.012 7 0 "[ . 1 . ]" 2
251 1 5 DG H1' 1 6 DA H5'' 3.300 2.800 4.300 2.767 2.685 2.790 0.115 9 0 "[ . 1 . ]" 2
252 1 6 DA H1' 1 7 DT H5'' 3.000 . 4.500 3.083 1.905 4.431 0.095 9 0 "[ . 1 . ]" 2
253 1 7 DT H1' 1 8 DC H5'' 5.000 3.000 5.000 4.321 2.979 4.680 0.021 5 0 "[ . 1 . ]" 2
254 1 8 DC H1' 1 9 DT H5'' 5.000 3.000 5.000 3.886 3.802 4.025 . 0 0 "[ . 1 . ]" 2
255 1 9 DT H1' 1 10 DG H5'' 3.100 2.600 3.600 3.421 3.054 3.614 0.014 12 0 "[ . 1 . ]" 2
256 1 10 DG H1' 1 11 DC H5'' 4.000 3.000 5.000 3.903 3.503 4.354 . 0 0 "[ . 1 . ]" 2
257 1 11 DC H1' 1 12 DG H5'' 4.000 3.000 5.000 4.835 4.654 5.008 0.008 6 0 "[ . 1 . ]" 2
258 2 1 DC H1' 2 2 DG H5'' 3.400 2.900 4.400 4.321 4.221 4.426 0.026 15 0 "[ . 1 . ]" 2
259 2 2 DG H1' 2 3 DC H5'' 4.000 3.000 5.000 4.764 4.195 5.005 0.005 15 0 "[ . 1 . ]" 2
260 2 4 DA H1' 2 5 DG H5'' 5.000 3.000 5.000 4.193 4.087 4.595 . 0 0 "[ . 1 . ]" 2
261 2 5 DG H1' 2 6 6MA H5'' 2.800 2.300 3.300 2.165 2.131 2.200 0.169 15 0 "[ . 1 . ]" 2
262 2 6 6MA H1' 2 7 DT H5'' 3.000 . 4.000 3.887 3.864 3.911 . 0 0 "[ . 1 . ]" 2
263 2 8 DC H1' 2 9 DT H5'' 5.000 3.000 5.000 4.340 4.222 4.486 . 0 0 "[ . 1 . ]" 2
264 2 10 DC H1' 2 11 DG H5'' 3.000 . 4.000 3.979 3.904 4.028 0.028 9 0 "[ . 1 . ]" 2
265 1 5 DG H2' 1 6 DA H5' 3.700 2.900 4.900 3.905 3.553 3.965 . 0 0 "[ . 1 . ]" 2
266 2 5 DG H2' 2 6 6MA H5' 3.400 2.900 4.400 3.856 3.825 3.917 . 0 0 "[ . 1 . ]" 2
267 1 6 DA Q2' 1 7 DT H2' 6.000 3.500 6.000 3.789 3.408 4.223 0.092 3 0 "[ . 1 . ]" 2
268 1 10 DG H2'' 1 11 DC H2' 6.000 3.500 6.000 3.989 3.720 4.218 . 0 0 "[ . 1 . ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 22
_Distance_constraint_stats_list.Viol_count 137
_Distance_constraint_stats_list.Viol_total 1398.203
_Distance_constraint_stats_list.Viol_max 1.616
_Distance_constraint_stats_list.Viol_rms 0.4081
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2199
_Distance_constraint_stats_list.Viol_average_violations_only 0.6003
_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 6 DA 35.032 1.616 5 17 [****+******-*****]
1 7 DT 35.032 1.616 5 17 [****+******-*****]
1 8 DC 2.051 0.221 5 0 "[ . 1 . ]"
1 9 DT 2.051 0.221 5 0 "[ . 1 . ]"
2 6 6MA 17.947 1.058 17 17 [************-***+]
2 7 DT 30.217 1.058 17 17 [***************-+]
2 8 DC 23.754 0.728 13 17 [************+**-*]
2 9 DT 14.947 0.491 13 0 "[ . 1 . ]"
2 10 DC 3.463 0.401 8 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 6 DA H1' 1 7 DT M7 4.000 3.500 4.500 3.731 3.668 3.795 . 0 0 "[ . 1 . ]" 3
2 1 6 DA Q2' 1 7 DT M7 4.000 3.500 4.500 1.905 1.884 1.940 1.616 5 17 [****+*********-**] 3
3 1 6 DA H3' 1 7 DT M7 4.100 3.600 4.600 3.896 3.797 3.997 . 0 0 "[ . 1 . ]" 3
4 1 6 DA H8 1 7 DT M7 3.700 3.200 4.200 2.734 2.607 2.890 0.593 17 9 "[ . ***-****+]" 3
5 1 7 DT M7 1 8 DC H5 4.100 3.600 4.600 3.840 3.811 3.861 . 0 0 "[ . 1 . ]" 3
6 1 8 DC H1' 1 9 DT M7 4.300 3.800 4.800 3.947 3.930 3.971 . 0 0 "[ . 1 . ]" 3
7 1 8 DC H2'' 1 9 DT M7 4.000 3.000 5.000 2.879 2.779 2.908 0.221 5 0 "[ . 1 . ]" 3
8 1 8 DC H3' 1 9 DT M7 3.800 3.300 4.300 3.512 3.483 3.536 . 0 0 "[ . 1 . ]" 3
9 1 8 DC H5 1 9 DT M7 3.600 3.100 4.100 3.368 3.346 3.378 . 0 0 "[ . 1 . ]" 3
10 1 8 DC H6 1 9 DT M7 3.200 2.700 3.700 2.801 2.702 2.866 . 0 0 "[ . 1 . ]" 3
11 2 6 6MA H8 2 7 DT M7 3.600 3.100 4.100 3.148 3.048 3.232 0.052 16 0 "[ . 1 . ]" 3
12 2 6 6MA H1' 2 7 DT M7 5.200 4.400 6.000 4.617 4.576 4.656 . 0 0 "[ . 1 . ]" 3
13 2 6 6MA H2'' 2 7 DT M7 6.000 4.800 7.200 3.750 3.742 3.758 1.058 17 17 [************-***+] 3
14 2 6 6MA H3' 2 7 DT M7 4.300 3.800 4.800 3.994 3.986 4.002 . 0 0 "[ . 1 . ]" 3
15 2 7 DT M7 2 8 DC H5 4.200 3.700 4.700 2.978 2.972 2.987 0.728 13 17 [************+**-*] 3
16 2 7 DT M7 2 8 DC H6 4.700 3.700 5.700 4.792 4.788 4.798 . 0 0 "[ . 1 . ]" 3
17 2 8 DC H1' 2 9 DT M7 4.900 4.000 5.800 4.294 4.146 4.447 . 0 0 "[ . 1 . ]" 3
18 2 8 DC H2'' 2 9 DT M7 4.000 3.000 5.000 3.159 2.859 3.334 0.141 14 0 "[ . 1 . ]" 3
19 2 8 DC H3' 2 9 DT M7 3.900 3.400 4.400 3.561 3.522 3.581 . 0 0 "[ . 1 . ]" 3
20 2 8 DC H5 2 9 DT M7 3.900 3.400 4.400 3.111 2.962 3.486 0.438 17 0 "[ . 1 . ]" 3
21 2 8 DC H6 2 9 DT M7 3.700 3.200 4.200 2.827 2.709 2.984 0.491 13 0 "[ . 1 . ]" 3
22 2 9 DT M7 2 10 DC H5 5.100 3.700 6.500 3.505 3.299 3.787 0.401 8 0 "[ . 1 . ]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 64
_Distance_constraint_stats_list.Viol_count 346
_Distance_constraint_stats_list.Viol_total 153.722
_Distance_constraint_stats_list.Viol_max 0.097
_Distance_constraint_stats_list.Viol_rms 0.0170
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0083
_Distance_constraint_stats_list.Viol_average_violations_only 0.0261
_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 DG 0.108 0.070 9 0 "[ . 1 . ]"
1 2 DC 1.266 0.063 10 0 "[ . 1 . ]"
1 3 DG 1.109 0.097 7 0 "[ . 1 . ]"
1 4 DA 0.944 0.043 9 0 "[ . 1 . ]"
1 5 DG 0.226 0.023 17 0 "[ . 1 . ]"
1 6 DA 1.215 0.060 17 0 "[ . 1 . ]"
1 7 DT 0.146 0.029 7 0 "[ . 1 . ]"
1 8 DC 0.056 0.018 8 0 "[ . 1 . ]"
1 9 DT 2.060 0.090 16 0 "[ . 1 . ]"
1 10 DG 0.590 0.053 17 0 "[ . 1 . ]"
1 11 DC 1.323 0.079 17 0 "[ . 1 . ]"
1 12 DG 0.000 0.000 . 0 "[ . 1 . ]"
2 1 DC 0.000 0.000 . 0 "[ . 1 . ]"
2 2 DG 1.323 0.079 17 0 "[ . 1 . ]"
2 3 DC 0.590 0.053 17 0 "[ . 1 . ]"
2 4 DA 2.060 0.090 16 0 "[ . 1 . ]"
2 5 DG 0.056 0.018 8 0 "[ . 1 . ]"
2 6 6MA 0.146 0.029 7 0 "[ . 1 . ]"
2 7 DT 1.215 0.060 17 0 "[ . 1 . ]"
2 8 DC 0.226 0.023 17 0 "[ . 1 . ]"
2 9 DT 0.944 0.043 9 0 "[ . 1 . ]"
2 10 DC 1.109 0.097 7 0 "[ . 1 . ]"
2 11 DG 1.266 0.063 10 0 "[ . 1 . ]"
2 12 DC 0.108 0.070 9 0 "[ . 1 . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 DG O6 2 12 DC N4 2.950 2.550 3.350 2.860 2.814 3.265 . 0 0 "[ . 1 . ]" 4
2 1 1 DG O6 2 12 DC H41 1.950 . 2.350 1.865 1.809 2.330 . 0 0 "[ . 1 . ]" 4
3 1 1 DG N1 2 12 DC N3 2.900 2.500 3.300 2.764 2.737 2.924 . 0 0 "[ . 1 . ]" 4
4 1 1 DG H1 2 12 DC N3 1.990 . 2.390 1.761 1.732 1.963 . 0 0 "[ . 1 . ]" 4
5 1 1 DG N2 2 12 DC O2 2.950 2.550 3.350 2.589 2.480 2.622 0.070 9 0 "[ . 1 . ]" 4
6 1 1 DG H21 2 12 DC O2 1.950 . 2.350 1.591 1.519 1.619 0.031 9 0 "[ . 1 . ]" 4
7 1 2 DC N4 2 11 DG O6 2.950 2.750 3.150 3.091 3.033 3.120 . 0 0 "[ . 1 . ]" 4
8 1 2 DC H41 2 11 DG O6 1.950 . 2.150 2.153 2.094 2.176 0.026 14 0 "[ . 1 . ]" 4
9 1 2 DC N3 2 11 DG N1 2.900 2.700 3.100 2.848 2.809 2.896 . 0 0 "[ . 1 . ]" 4
10 1 2 DC N3 2 11 DG H1 1.990 . 2.190 1.983 1.951 2.062 . 0 0 "[ . 1 . ]" 4
11 1 2 DC O2 2 11 DG N2 2.950 2.750 3.150 2.701 2.687 2.724 0.063 10 0 "[ . 1 . ]" 4
12 1 2 DC O2 2 11 DG H21 1.950 . 2.150 1.735 1.722 1.808 0.028 12 0 "[ . 1 . ]" 4
13 1 3 DG O6 2 10 DC N4 2.950 2.750 3.150 2.896 2.831 2.962 . 0 0 "[ . 1 . ]" 4
14 1 3 DG O6 2 10 DC H41 1.950 . 2.150 1.893 1.833 1.958 . 0 0 "[ . 1 . ]" 4
15 1 3 DG N1 2 10 DC N3 2.900 2.700 3.100 2.751 2.691 2.801 0.009 12 0 "[ . 1 . ]" 4
16 1 3 DG H1 2 10 DC N3 1.990 . 2.190 1.812 1.777 1.840 0.013 6 0 "[ . 1 . ]" 4
17 1 3 DG N2 2 10 DC O2 2.950 2.750 3.150 2.688 2.653 2.706 0.097 7 0 "[ . 1 . ]" 4
18 1 3 DG H21 2 10 DC O2 1.950 . 2.150 1.915 1.850 1.991 . 0 0 "[ . 1 . ]" 4
19 1 4 DA N6 2 9 DT O4 2.950 2.750 3.150 2.723 2.711 2.740 0.039 10 0 "[ . 1 . ]" 4
20 1 4 DA H61 2 9 DT O4 1.950 . 2.150 1.732 1.707 1.749 0.043 9 0 "[ . 1 . ]" 4
21 1 4 DA N1 2 9 DT N3 2.900 2.700 3.100 2.802 2.758 2.898 . 0 0 "[ . 1 . ]" 4
22 1 4 DA N1 2 9 DT H3 1.990 . 2.190 1.802 1.757 1.909 0.033 8 0 "[ . 1 . ]" 4
23 1 5 DG O6 2 8 DC N4 2.950 2.750 3.150 2.749 2.733 2.773 0.017 14 0 "[ . 1 . ]" 4
24 1 5 DG O6 2 8 DC H41 1.950 . 2.150 1.780 1.752 1.812 . 0 0 "[ . 1 . ]" 4
25 1 5 DG N1 2 8 DC N3 2.900 2.700 3.100 2.827 2.794 2.902 . 0 0 "[ . 1 . ]" 4
26 1 5 DG H1 2 8 DC N3 1.990 . 2.190 1.817 1.786 1.894 0.004 17 0 "[ . 1 . ]" 4
27 1 5 DG N2 2 8 DC O2 2.950 2.750 3.150 2.779 2.736 2.948 0.014 17 0 "[ . 1 . ]" 4
28 1 5 DG H21 2 8 DC O2 1.950 . 2.150 1.773 1.727 1.943 0.023 17 0 "[ . 1 . ]" 4
29 1 6 DA N6 2 7 DT O4 2.950 2.750 3.150 2.716 2.690 2.730 0.060 17 0 "[ . 1 . ]" 4
30 1 6 DA H61 2 7 DT O4 1.950 . 2.150 1.713 1.696 1.727 0.054 17 0 "[ . 1 . ]" 4
31 1 6 DA N1 2 7 DT N3 2.900 2.700 3.100 3.068 3.016 3.108 0.008 17 0 "[ . 1 . ]" 4
32 1 6 DA N1 2 7 DT H3 1.990 . 2.190 2.067 2.016 2.111 . 0 0 "[ . 1 . ]" 4
33 1 7 DT N3 2 6 6MA N1 2.900 2.700 3.100 3.045 3.009 3.073 . 0 0 "[ . 1 . ]" 4
34 1 7 DT H3 2 6 6MA N1 1.990 . 2.190 2.078 2.056 2.097 . 0 0 "[ . 1 . ]" 4
35 1 7 DT O4 2 6 6MA N6 2.950 2.750 2.950 2.802 2.721 2.862 0.029 7 0 "[ . 1 . ]" 4
36 1 7 DT O4 2 6 6MA H61 1.950 . 1.950 1.904 1.823 1.972 0.022 5 0 "[ . 1 . ]" 4
37 1 8 DC N4 2 5 DG O6 2.950 2.750 3.150 2.782 2.749 2.801 0.001 16 0 "[ . 1 . ]" 4
38 1 8 DC H41 2 5 DG O6 1.950 . 2.150 1.807 1.763 1.839 . 0 0 "[ . 1 . ]" 4
39 1 8 DC N3 2 5 DG N1 2.900 2.700 3.100 2.843 2.799 2.998 . 0 0 "[ . 1 . ]" 4
40 1 8 DC N3 2 5 DG H1 1.990 . 2.190 1.833 1.789 1.988 0.001 16 0 "[ . 1 . ]" 4
41 1 8 DC O2 2 5 DG N2 2.950 2.750 3.150 2.823 2.732 3.148 0.018 8 0 "[ . 1 . ]" 4
42 1 8 DC O2 2 5 DG H21 1.950 . 2.150 1.829 1.733 2.159 0.017 8 0 "[ . 1 . ]" 4
43 1 9 DT O4 2 4 DA N6 2.950 2.750 3.150 2.754 2.706 3.000 0.044 12 0 "[ . 1 . ]" 4
44 1 9 DT O4 2 4 DA H61 1.950 . 2.150 1.773 1.716 2.114 0.034 14 0 "[ . 1 . ]" 4
45 1 9 DT N3 2 4 DA N1 2.900 2.700 3.100 2.686 2.660 2.743 0.040 13 0 "[ . 1 . ]" 4
46 1 9 DT H3 2 4 DA N1 1.990 . 2.190 1.714 1.700 1.735 0.090 16 0 "[ . 1 . ]" 4
47 1 10 DG O6 2 3 DC N4 2.950 2.750 3.150 2.841 2.718 2.893 0.032 12 0 "[ . 1 . ]" 4
48 1 10 DG O6 2 3 DC H41 1.950 . 2.150 1.932 1.800 1.981 . 0 0 "[ . 1 . ]" 4
49 1 10 DG N1 2 3 DC N3 2.900 2.700 3.100 2.775 2.755 2.788 . 0 0 "[ . 1 . ]" 4
50 1 10 DG H1 2 3 DC N3 1.990 . 2.190 1.776 1.755 1.789 0.035 16 0 "[ . 1 . ]" 4
51 1 10 DG N2 2 3 DC O2 2.950 2.750 3.150 3.068 2.978 3.104 . 0 0 "[ . 1 . ]" 4
52 1 10 DG H21 2 3 DC O2 1.950 . 2.150 2.156 2.024 2.203 0.053 17 0 "[ . 1 . ]" 4
53 1 11 DC N4 2 2 DG O6 2.950 2.750 3.150 2.744 2.723 2.778 0.027 6 0 "[ . 1 . ]" 4
54 1 11 DC H41 2 2 DG O6 1.950 . 2.150 1.907 1.870 1.948 . 0 0 "[ . 1 . ]" 4
55 1 11 DC N3 2 2 DG N1 2.900 2.700 3.100 2.719 2.706 2.736 . 0 0 "[ . 1 . ]" 4
56 1 11 DC N3 2 2 DG H1 1.990 . 2.190 1.744 1.711 1.778 0.079 17 0 "[ . 1 . ]" 4
57 1 11 DC O2 2 2 DG N2 2.950 2.750 3.150 2.736 2.697 2.750 0.053 15 0 "[ . 1 . ]" 4
58 1 11 DC O2 2 2 DG H21 1.950 . 2.150 1.746 1.725 1.778 0.025 8 0 "[ . 1 . ]" 4
59 1 12 DG O6 2 1 DC N4 2.950 2.550 3.350 2.762 2.649 2.825 . 0 0 "[ . 1 . ]" 4
60 1 12 DG O6 2 1 DC H41 1.950 . 2.350 1.812 1.772 1.854 . 0 0 "[ . 1 . ]" 4
61 1 12 DG N1 2 1 DC N3 2.900 2.500 3.300 2.914 2.763 2.998 . 0 0 "[ . 1 . ]" 4
62 1 12 DG H1 2 1 DC N3 1.990 . 2.390 1.953 1.763 2.043 . 0 0 "[ . 1 . ]" 4
63 1 12 DG N2 2 1 DC O2 2.950 2.550 3.350 3.015 2.891 3.103 . 0 0 "[ . 1 . ]" 4
64 1 12 DG H21 2 1 DC O2 1.950 . 2.350 2.039 1.924 2.138 . 0 0 "[ . 1 . ]" 4
stop_
save_
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