NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
482464 |
1oq2   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1oq2
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 46
_Distance_constraint_stats_list.Viol_count 194
_Distance_constraint_stats_list.Viol_total 186.960
_Distance_constraint_stats_list.Viol_max 0.173
_Distance_constraint_stats_list.Viol_rms 0.0337
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0141
_Distance_constraint_stats_list.Viol_average_violations_only 0.0567
_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 0.466 0.054 15 0 "[ . 1 . ]"
1 4 DA 0.147 0.033 13 0 "[ . 1 . ]"
1 5 DG 0.836 0.073 11 0 "[ . 1 . ]"
1 6 DA 3.984 0.141 12 0 "[ . 1 . ]"
1 7 DT 2.692 0.173 17 0 "[ . 1 . ]"
1 8 DC 0.008 0.005 6 0 "[ . 1 . ]"
1 9 DT 2.238 0.154 15 0 "[ . 1 . ]"
1 10 DG 3.040 0.154 15 0 "[ . 1 . ]"
1 11 DC 0.657 0.057 8 0 "[ . 1 . ]"
2 2 DG 0.008 0.004 6 0 "[ . 1 . ]"
2 3 DC 0.000 0.000 . 0 "[ . 1 . ]"
2 4 DA 0.162 0.043 8 0 "[ . 1 . ]"
2 5 DG 0.567 0.063 10 0 "[ . 1 . ]"
2 6 6MC 2.125 0.173 17 0 "[ . 1 . ]"
2 7 DT 3.309 0.141 12 0 "[ . 1 . ]"
2 8 DC 0.108 0.023 6 0 "[ . 1 . ]"
2 9 DT 0.686 0.057 7 0 "[ . 1 . ]"
2 10 DC 0.963 0.057 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 3.616 3.430 4.006 . 0 0 "[ . 1 . ]" 1
2 1 5 DG H1 2 9 DT H3 4.200 3.200 4.200 4.104 3.775 4.214 0.014 7 0 "[ . 1 . ]" 1
3 1 5 DG H1 2 7 DT H3 4.200 3.200 4.200 3.937 3.724 4.209 0.009 6 0 "[ . 1 . ]" 1
4 1 7 DT H3 2 5 DG H1 4.200 3.200 4.200 4.201 3.949 4.263 0.063 10 0 "[ . 1 . ]" 1
5 1 9 DT H3 2 5 DG H1 4.200 3.200 4.200 3.981 3.463 4.173 . 0 0 "[ . 1 . ]" 1
6 1 9 DT H3 1 10 DG H1 4.200 3.200 4.200 4.331 4.318 4.354 0.154 15 0 "[ . 1 . ]" 1
7 1 8 DC H41 1 9 DT H3 4.000 3.000 5.000 4.854 4.759 4.985 . 0 0 "[ . 1 . ]" 1
8 1 8 DC H42 1 9 DT H3 5.000 4.000 6.000 5.939 5.836 6.005 0.005 6 0 "[ . 1 . ]" 1
9 1 9 DT H3 2 3 DC H41 4.000 3.000 5.000 4.493 4.393 4.616 . 0 0 "[ . 1 . ]" 1
10 1 9 DT H3 2 3 DC H42 5.000 4.000 6.000 5.766 5.665 5.884 . 0 0 "[ . 1 . ]" 1
11 1 9 DT H3 2 4 DA H61 5.000 . 5.000 2.252 2.164 2.372 . 0 0 "[ . 1 . ]" 1
12 1 9 DT H3 2 4 DA H62 4.000 3.000 4.000 3.745 3.669 3.853 . 0 0 "[ . 1 . ]" 1
13 1 9 DT H3 2 4 DA H2 3.000 . 3.000 2.835 2.744 2.906 . 0 0 "[ . 1 . ]" 1
14 1 4 DA H2 2 9 DT H3 3.000 . 3.000 2.743 2.657 2.969 . 0 0 "[ . 1 . ]" 1
15 1 4 DA H61 2 9 DT H3 2.500 . 2.500 2.484 2.365 2.533 0.033 13 0 "[ . 1 . ]" 1
16 1 4 DA H62 2 9 DT H3 4.000 3.000 4.000 3.959 3.886 4.002 0.002 10 0 "[ . 1 . ]" 1
17 2 8 DC H41 2 9 DT H3 4.000 3.000 5.000 4.475 3.793 5.004 0.004 6 0 "[ . 1 . ]" 1
18 2 8 DC H42 2 9 DT H3 5.000 4.000 6.000 5.338 4.604 5.911 . 0 0 "[ . 1 . ]" 1
19 2 9 DT H3 2 10 DC H41 4.000 3.000 5.000 3.998 3.730 4.245 . 0 0 "[ . 1 . ]" 1
20 2 9 DT H3 2 10 DC H42 5.000 4.000 6.000 4.013 3.943 4.414 0.057 7 0 "[ . 1 . ]" 1
21 1 6 DA H2 2 7 DT H3 3.000 . 3.000 3.116 3.066 3.141 0.141 12 0 "[ . 1 . ]" 1
22 1 6 DA H61 2 7 DT H3 2.500 . 2.500 2.487 2.451 2.504 0.004 11 0 "[ . 1 . ]" 1
23 1 6 DA H62 2 7 DT H3 4.000 3.000 4.000 4.078 4.037 4.098 0.098 14 0 "[ . 1 . ]" 1
24 2 7 DT H3 2 8 DC H41 4.000 3.000 5.000 4.207 4.095 4.372 . 0 0 "[ . 1 . ]" 1
25 2 7 DT H3 2 8 DC H42 5.000 4.000 6.000 4.454 4.241 4.658 . 0 0 "[ . 1 . ]" 1
26 1 7 DT H3 2 6 6MC H2 4.000 3.000 4.000 2.875 2.827 2.909 0.173 17 0 "[ . 1 . ]" 1
27 1 7 DT H3 1 8 DC H41 4.000 3.000 5.000 4.265 3.662 4.494 . 0 0 "[ . 1 . ]" 1
28 1 7 DT H3 1 8 DC H42 5.000 4.000 6.000 4.690 4.032 4.933 . 0 0 "[ . 1 . ]" 1
29 1 11 DC H41 2 2 DG H1 2.500 . 2.500 2.312 2.091 2.504 0.004 6 0 "[ . 1 . ]" 1
30 1 11 DC H42 2 2 DG H1 4.000 3.000 4.000 3.797 3.604 3.978 . 0 0 "[ . 1 . ]" 1
31 1 3 DG H1 2 10 DC H41 2.500 . 2.500 2.526 2.479 2.554 0.054 15 0 "[ . 1 . ]" 1
32 1 3 DG H1 1 4 DA H2 4.000 3.000 5.000 4.486 4.368 4.775 . 0 0 "[ . 1 . ]" 1
33 1 3 DG H1 2 10 DC H42 4.000 3.000 4.000 3.919 3.756 4.004 0.004 6 0 "[ . 1 . ]" 1
34 1 3 DG H1 2 10 DC H5 5.000 4.000 6.000 4.840 4.619 4.972 . 0 0 "[ . 1 . ]" 1
35 1 10 DG H1 2 3 DC H41 2.500 . 2.500 1.976 1.916 2.054 . 0 0 "[ . 1 . ]" 1
36 1 10 DG H1 2 4 DA H2 4.000 3.000 5.000 5.000 4.949 5.043 0.043 8 0 "[ . 1 . ]" 1
37 1 10 DG H1 2 3 DC H42 4.000 3.000 4.000 3.515 3.453 3.589 . 0 0 "[ . 1 . ]" 1
38 1 10 DG H1 1 11 DC H5 5.000 4.000 6.000 6.038 6.014 6.057 0.057 8 0 "[ . 1 . ]" 1
39 1 5 DG H1 2 8 DC H41 2.500 . 2.500 2.466 2.253 2.521 0.021 7 0 "[ . 1 . ]" 1
40 1 5 DG H1 1 6 DA H2 4.000 3.000 5.000 5.038 4.964 5.073 0.073 11 0 "[ . 1 . ]" 1
41 1 4 DA H2 1 5 DG H1 4.000 3.000 5.000 4.201 3.692 4.691 . 0 0 "[ . 1 . ]" 1
42 1 5 DG H1 2 8 DC H42 4.000 3.000 4.000 3.953 3.765 4.023 0.023 6 0 "[ . 1 . ]" 1
43 1 5 DG H1 2 8 DC H5 5.000 4.000 6.000 4.942 4.839 5.039 . 0 0 "[ . 1 . ]" 1
44 1 8 DC H41 2 5 DG H1 2.500 . 2.500 2.138 2.050 2.306 . 0 0 "[ . 1 . ]" 1
45 2 5 DG H1 2 6 6MC H2 4.000 3.000 5.000 4.261 4.058 4.508 . 0 0 "[ . 1 . ]" 1
46 1 8 DC H42 2 5 DG H1 4.000 3.000 4.000 3.677 3.590 3.826 . 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 270
_Distance_constraint_stats_list.Viol_count 549
_Distance_constraint_stats_list.Viol_total 469.942
_Distance_constraint_stats_list.Viol_max 0.215
_Distance_constraint_stats_list.Viol_rms 0.0232
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0060
_Distance_constraint_stats_list.Viol_average_violations_only 0.0504
_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 0.099 0.031 1 0 "[ . 1 . ]"
1 2 DC 0.803 0.078 8 0 "[ . 1 . ]"
1 3 DG 0.273 0.060 7 0 "[ . 1 . ]"
1 4 DA 0.499 0.052 11 0 "[ . 1 . ]"
1 5 DG 1.140 0.068 1 0 "[ . 1 . ]"
1 6 DA 5.024 0.205 8 0 "[ . 1 . ]"
1 7 DT 4.377 0.205 8 0 "[ . 1 . ]"
1 8 DC 3.302 0.206 17 0 "[ . 1 . ]"
1 9 DT 4.573 0.120 6 0 "[ . 1 . ]"
1 10 DG 3.232 0.120 6 0 "[ . 1 . ]"
1 11 DC 1.195 0.080 10 0 "[ . 1 . ]"
1 12 DG 0.206 0.032 6 0 "[ . 1 . ]"
2 1 DC 0.391 0.031 4 0 "[ . 1 . ]"
2 2 DG 0.971 0.073 4 0 "[ . 1 . ]"
2 3 DC 1.639 0.073 4 0 "[ . 1 . ]"
2 4 DA 2.517 0.156 6 0 "[ . 1 . ]"
2 5 DG 4.572 0.215 14 0 "[ . 1 . ]"
2 6 6MC 7.143 0.215 14 0 "[ . 1 . ]"
2 7 DT 3.345 0.113 10 0 "[ . 1 . ]"
2 8 DC 1.348 0.083 10 0 "[ . 1 . ]"
2 9 DT 0.615 0.083 10 0 "[ . 1 . ]"
2 10 DC 0.709 0.061 6 0 "[ . 1 . ]"
2 11 DG 0.588 0.061 6 0 "[ . 1 . ]"
2 12 DC 0.133 0.016 12 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 3.873 3.844 3.885 . 0 0 "[ . 1 . ]" 2
2 1 2 DC H1' 1 2 DC H6 3.500 2.500 4.500 3.662 3.648 3.683 . 0 0 "[ . 1 . ]" 2
3 1 3 DG H1' 1 3 DG H8 5.000 3.000 5.000 3.862 3.819 3.881 . 0 0 "[ . 1 . ]" 2
4 1 4 DA H1' 1 4 DA H8 4.600 3.000 5.200 3.861 3.851 3.870 . 0 0 "[ . 1 . ]" 2
5 1 5 DG H1' 1 5 DG H8 3.200 2.700 4.200 3.877 3.871 3.885 . 0 0 "[ . 1 . ]" 2
6 1 6 DA H1' 1 6 DA H8 4.100 3.300 4.900 3.881 3.864 3.896 . 0 0 "[ . 1 . ]" 2
7 1 7 DT H1' 1 7 DT H6 4.500 3.500 5.500 3.700 3.684 3.713 . 0 0 "[ . 1 . ]" 2
8 1 8 DC H1' 1 8 DC H6 5.000 3.000 5.000 3.666 3.645 3.685 . 0 0 "[ . 1 . ]" 2
9 1 9 DT H1' 1 9 DT H6 3.800 3.200 4.400 3.705 3.701 3.709 . 0 0 "[ . 1 . ]" 2
10 1 10 DG H1' 1 10 DG H8 5.000 3.000 5.000 3.877 3.872 3.880 . 0 0 "[ . 1 . ]" 2
11 1 11 DC H1' 1 11 DC H6 4.700 3.400 6.000 3.712 3.697 3.719 . 0 0 "[ . 1 . ]" 2
12 1 12 DG H1' 1 12 DG H8 3.400 2.900 3.900 3.852 3.813 3.872 . 0 0 "[ . 1 . ]" 2
13 2 1 DC H1' 2 1 DC H6 3.000 2.500 4.000 3.725 3.721 3.727 . 0 0 "[ . 1 . ]" 2
14 2 2 DG H1' 2 2 DG H8 5.000 3.000 5.000 3.857 3.843 3.866 . 0 0 "[ . 1 . ]" 2
15 2 3 DC H1' 2 3 DC H6 4.000 3.400 4.600 3.727 3.721 3.730 . 0 0 "[ . 1 . ]" 2
16 2 4 DA H1' 2 4 DA H8 4.100 3.600 4.600 3.882 3.873 3.887 . 0 0 "[ . 1 . ]" 2
17 2 5 DG H1' 2 5 DG H8 4.800 3.400 5.500 3.874 3.863 3.880 . 0 0 "[ . 1 . ]" 2
18 2 6 6MC H1' 2 6 6MC H8 3.200 2.700 4.200 3.766 3.755 3.771 . 0 0 "[ . 1 . ]" 2
19 2 7 DT H1' 2 7 DT H6 4.100 3.200 5.000 3.716 3.703 3.729 . 0 0 "[ . 1 . ]" 2
20 2 8 DC H1' 2 8 DC H6 5.000 3.000 5.000 3.727 3.719 3.734 . 0 0 "[ . 1 . ]" 2
21 2 9 DT H1' 2 9 DT H6 5.000 3.000 5.000 3.695 3.643 3.719 . 0 0 "[ . 1 . ]" 2
22 2 10 DC H1' 2 10 DC H6 5.000 3.000 5.000 3.700 3.665 3.721 . 0 0 "[ . 1 . ]" 2
23 2 11 DG H1' 2 11 DG H8 5.000 3.000 5.000 3.858 3.838 3.887 . 0 0 "[ . 1 . ]" 2
24 2 12 DC H1' 2 12 DC H6 4.300 3.300 4.800 3.718 3.697 3.727 . 0 0 "[ . 1 . ]" 2
25 1 1 DG H1' 1 2 DC H6 4.000 3.000 5.000 3.720 3.055 4.290 . 0 0 "[ . 1 . ]" 2
26 1 2 DC H1' 1 3 DG H8 6.000 3.000 6.000 3.098 2.981 3.218 0.019 14 0 "[ . 1 . ]" 2
27 1 3 DG H1' 1 4 DA H8 4.900 3.000 5.700 3.874 3.540 4.062 . 0 0 "[ . 1 . ]" 2
28 1 4 DA H1' 1 5 DG H8 6.000 3.000 6.000 3.246 2.964 3.823 0.036 4 0 "[ . 1 . ]" 2
29 1 5 DG H1' 1 6 DA H8 3.300 2.800 3.800 3.493 3.054 3.637 . 0 0 "[ . 1 . ]" 2
30 1 6 DA H1' 1 7 DT H6 4.200 2.800 5.100 3.388 3.192 3.647 . 0 0 "[ . 1 . ]" 2
31 1 7 DT H1' 1 8 DC H6 6.000 3.000 6.000 3.396 2.995 3.721 0.005 8 0 "[ . 1 . ]" 2
32 1 8 DC H1' 1 9 DT H6 5.000 3.000 6.000 3.826 3.661 3.931 . 0 0 "[ . 1 . ]" 2
33 1 9 DT H1' 1 10 DG H8 5.700 3.000 6.800 2.927 2.880 2.967 0.120 6 0 "[ . 1 . ]" 2
34 1 10 DG H1' 1 11 DC H6 3.600 3.000 4.100 3.078 2.951 3.346 0.049 6 0 "[ . 1 . ]" 2
35 1 11 DC H1' 1 12 DG H8 6.000 3.000 6.000 3.989 3.619 4.814 . 0 0 "[ . 1 . ]" 2
36 2 1 DC H1' 2 2 DG H8 6.000 3.000 6.000 4.170 3.670 4.798 . 0 0 "[ . 1 . ]" 2
37 2 2 DG H1' 2 3 DC H6 3.100 2.600 3.600 3.178 3.005 3.473 . 0 0 "[ . 1 . ]" 2
38 2 3 DC H1' 2 4 DA H8 5.000 3.000 6.000 3.198 3.057 3.389 . 0 0 "[ . 1 . ]" 2
39 2 4 DA H1' 2 5 DG H8 6.000 3.000 6.000 3.703 3.427 4.122 . 0 0 "[ . 1 . ]" 2
40 2 5 DG H1' 2 6 6MC H8 3.000 2.500 3.500 3.315 2.589 3.490 . 0 0 "[ . 1 . ]" 2
41 2 6 6MC H1' 2 7 DT H6 3.900 3.200 4.600 3.276 3.191 3.413 0.009 17 0 "[ . 1 . ]" 2
42 2 7 DT H1' 2 8 DC H6 3.900 3.200 4.600 3.549 3.430 3.825 . 0 0 "[ . 1 . ]" 2
43 2 8 DC H1' 2 9 DT H6 6.000 3.000 6.000 4.067 3.701 4.473 . 0 0 "[ . 1 . ]" 2
44 2 9 DT H1' 2 10 DC H6 6.000 3.000 6.000 3.580 3.295 4.101 . 0 0 "[ . 1 . ]" 2
45 2 10 DC H1' 2 11 DG H8 5.300 2.800 5.800 4.350 3.824 4.973 . 0 0 "[ . 1 . ]" 2
46 2 11 DG H1' 2 12 DC H6 6.000 3.000 6.000 4.043 3.165 4.493 . 0 0 "[ . 1 . ]" 2
47 1 2 DC H6 1 3 DG H8 6.000 4.000 6.000 5.652 5.521 5.748 . 0 0 "[ . 1 . ]" 2
48 1 4 DA H8 1 5 DG H8 6.000 4.000 6.000 5.077 4.717 5.306 . 0 0 "[ . 1 . ]" 2
49 1 5 DG H8 1 6 DA H8 6.000 4.000 6.000 5.370 5.110 5.850 . 0 0 "[ . 1 . ]" 2
50 1 6 DA H8 1 7 DT H6 4.400 3.800 5.000 5.150 5.067 5.205 0.205 8 0 "[ . 1 . ]" 2
51 1 7 DT H6 1 8 DC H6 6.000 4.000 6.000 4.808 4.689 4.960 . 0 0 "[ . 1 . ]" 2
52 1 8 DC H6 1 9 DT H6 5.700 4.200 6.200 5.203 5.151 5.264 . 0 0 "[ . 1 . ]" 2
53 1 9 DT H6 1 10 DG H8 6.000 4.000 6.000 4.725 4.569 4.938 . 0 0 "[ . 1 . ]" 2
54 1 10 DG H8 1 11 DC H6 6.000 4.000 6.000 5.423 5.231 5.621 . 0 0 "[ . 1 . ]" 2
55 2 2 DG H8 2 3 DC H6 6.000 4.000 6.000 5.068 4.878 5.196 . 0 0 "[ . 1 . ]" 2
56 2 4 DA H8 2 5 DG H8 6.000 4.000 6.000 5.809 5.334 6.022 0.022 11 0 "[ . 1 . ]" 2
57 2 5 DG H8 2 6 6MC H8 6.000 4.000 6.000 5.984 5.826 6.038 0.038 11 0 "[ . 1 . ]" 2
58 2 6 6MC H8 2 7 DT H6 5.000 3.500 5.900 4.327 4.066 4.512 . 0 0 "[ . 1 . ]" 2
59 2 7 DT H6 2 8 DC H6 6.000 4.000 6.000 4.492 4.387 4.578 . 0 0 "[ . 1 . ]" 2
60 2 8 DC H6 2 9 DT H6 6.000 4.000 6.000 4.779 4.594 4.963 . 0 0 "[ . 1 . ]" 2
61 2 10 DC H6 2 11 DG H8 6.000 4.000 6.000 5.926 5.580 6.061 0.061 6 0 "[ . 1 . ]" 2
62 2 11 DG H8 2 12 DC H6 6.000 4.000 6.000 5.717 5.296 6.010 0.010 14 0 "[ . 1 . ]" 2
63 1 7 DT H6 1 8 DC H5 4.300 2.800 5.300 3.351 3.137 3.555 . 0 0 "[ . 1 . ]" 2
64 1 10 DG H8 1 11 DC H5 4.400 3.400 4.900 4.040 3.935 4.140 . 0 0 "[ . 1 . ]" 2
65 2 2 DG H8 2 3 DC H5 5.000 3.500 6.000 3.455 3.427 3.468 0.073 4 0 "[ . 1 . ]" 2
66 2 7 DT H6 2 8 DC H5 4.500 3.000 5.400 3.506 3.341 3.684 . 0 0 "[ . 1 . ]" 2
67 2 9 DT H6 2 10 DC H5 3.400 2.900 4.400 3.841 3.559 4.152 . 0 0 "[ . 1 . ]" 2
68 2 11 DG H8 2 12 DC H5 5.000 3.500 6.000 4.228 3.516 4.935 . 0 0 "[ . 1 . ]" 2
69 1 4 DA H2 1 5 DG H1' 4.700 4.200 5.700 5.654 5.376 5.726 0.026 12 0 "[ . 1 . ]" 2
70 1 4 DA H2 2 10 DC H1' 4.000 3.500 5.000 4.941 4.695 5.038 0.038 17 0 "[ . 1 . ]" 2
71 1 6 DA H1' 1 6 DA H2 4.200 3.700 4.700 4.486 4.439 4.510 . 0 0 "[ . 1 . ]" 2
72 1 6 DA H2 1 7 DT H1' 4.000 3.000 5.000 4.418 3.830 4.742 . 0 0 "[ . 1 . ]" 2
73 1 6 DA H2 2 8 DC H1' 5.000 3.500 6.000 5.168 4.829 5.603 . 0 0 "[ . 1 . ]" 2
74 1 8 DC H1' 2 6 6MC H2 5.000 3.500 6.000 4.975 4.643 5.224 . 0 0 "[ . 1 . ]" 2
75 2 6 6MC H2 2 7 DT H1' 4.300 3.800 5.300 5.216 4.845 5.322 0.022 11 0 "[ . 1 . ]" 2
76 1 1 DG H2' 1 1 DG H8 2.000 . 3.000 2.298 2.087 2.484 . 0 0 "[ . 1 . ]" 2
77 1 2 DC H2' 1 2 DC H6 1.900 . 2.900 2.908 2.811 2.978 0.078 8 0 "[ . 1 . ]" 2
78 1 3 DG H2' 1 3 DG H8 2.000 . 3.000 2.808 2.575 3.060 0.060 7 0 "[ . 1 . ]" 2
79 1 4 DA H2' 1 4 DA H8 2.200 . 2.700 2.137 2.098 2.179 . 0 0 "[ . 1 . ]" 2
80 1 5 DG H2' 1 5 DG H8 2.000 . 3.000 2.334 2.230 2.612 . 0 0 "[ . 1 . ]" 2
81 1 6 DA H2' 1 6 DA H8 2.000 . 3.000 2.346 2.275 2.504 . 0 0 "[ . 1 . ]" 2
82 1 7 DT H2' 1 7 DT H6 1.900 . 2.400 1.944 1.841 2.053 . 0 0 "[ . 1 . ]" 2
83 1 8 DC H2' 1 8 DC H6 2.000 . 3.000 2.828 2.723 2.927 . 0 0 "[ . 1 . ]" 2
84 1 9 DT H2' 1 9 DT H6 2.000 . 3.000 1.980 1.954 1.997 . 0 0 "[ . 1 . ]" 2
85 1 10 DG H2' 1 10 DG H8 2.000 . 3.000 2.302 2.268 2.374 . 0 0 "[ . 1 . ]" 2
86 1 11 DC H2' 1 11 DC H6 2.000 . 3.000 1.985 1.900 2.038 . 0 0 "[ . 1 . ]" 2
87 1 12 DG H2' 1 12 DG H8 2.000 . 3.000 2.124 2.030 2.227 . 0 0 "[ . 1 . ]" 2
88 2 1 DC H2' 2 1 DC H6 2.200 . 2.700 2.297 2.266 2.325 . 0 0 "[ . 1 . ]" 2
89 2 2 DG H2' 2 2 DG H8 2.000 . 3.000 2.131 2.082 2.176 . 0 0 "[ . 1 . ]" 2
90 2 3 DC H2' 2 3 DC H6 2.100 . 2.600 2.099 2.009 2.210 . 0 0 "[ . 1 . ]" 2
91 2 4 DA H2' 2 4 DA H8 2.100 . 2.600 2.693 2.627 2.756 0.156 6 0 "[ . 1 . ]" 2
92 2 5 DG H2' 2 5 DG H8 2.200 . 2.700 2.245 2.209 2.283 . 0 0 "[ . 1 . ]" 2
93 2 6 6MC H2' 2 6 6MC H8 2.000 . 3.000 2.588 2.472 2.704 . 0 0 "[ . 1 . ]" 2
94 2 7 DT H2' 2 7 DT H6 1.900 . 2.400 2.039 1.943 2.191 . 0 0 "[ . 1 . ]" 2
95 2 8 DC H2' 2 8 DC H6 2.000 . 3.000 2.535 2.377 2.627 . 0 0 "[ . 1 . ]" 2
96 2 9 DT H2' 2 9 DT H6 1.900 . 2.900 2.445 1.965 2.911 0.011 6 0 "[ . 1 . ]" 2
97 2 10 DC H2' 2 10 DC H6 2.000 . 3.000 2.673 2.518 2.841 . 0 0 "[ . 1 . ]" 2
98 2 11 DG H2' 2 11 DG H8 2.000 . 3.000 2.168 2.067 2.326 . 0 0 "[ . 1 . ]" 2
99 2 12 DC H2' 2 12 DC H6 2.000 . 3.000 2.057 1.905 2.181 . 0 0 "[ . 1 . ]" 2
100 1 1 DG H2'' 1 1 DG H8 4.500 3.000 4.500 3.716 3.445 3.944 . 0 0 "[ . 1 . ]" 2
101 1 2 DC H2'' 1 2 DC H6 4.000 3.000 5.000 4.206 4.145 4.254 . 0 0 "[ . 1 . ]" 2
102 1 3 DG H2'' 1 3 DG H8 4.500 3.000 4.500 4.156 4.006 4.329 . 0 0 "[ . 1 . ]" 2
103 1 4 DA H2'' 1 4 DA H8 4.100 3.200 5.000 3.583 3.518 3.634 . 0 0 "[ . 1 . ]" 2
104 1 5 DG H2'' 1 5 DG H8 4.500 3.000 4.500 3.794 3.655 4.088 . 0 0 "[ . 1 . ]" 2
105 1 6 DA H2'' 1 6 DA H8 3.700 2.800 4.600 3.888 3.824 4.002 . 0 0 "[ . 1 . ]" 2
106 1 7 DT H2'' 1 7 DT H6 3.000 . 4.000 3.415 3.299 3.551 . 0 0 "[ . 1 . ]" 2
107 1 8 DC H2'' 1 8 DC H6 3.000 . 4.000 4.145 4.080 4.206 0.206 17 0 "[ . 1 . ]" 2
108 1 9 DT H2'' 1 9 DT H6 2.300 . 3.300 3.396 3.369 3.417 0.117 1 0 "[ . 1 . ]" 2
109 1 10 DG H2'' 1 10 DG H8 3.000 . 4.000 3.834 3.800 3.902 . 0 0 "[ . 1 . ]" 2
110 1 11 DC H2'' 1 11 DC H6 2.700 2.200 3.700 3.519 3.457 3.580 . 0 0 "[ . 1 . ]" 2
111 1 12 DG H2'' 1 12 DG H8 3.000 . 4.000 3.536 3.311 3.689 . 0 0 "[ . 1 . ]" 2
112 2 1 DC H2'' 2 1 DC H6 4.800 3.800 5.300 3.790 3.772 3.814 0.028 4 0 "[ . 1 . ]" 2
113 2 2 DG H2'' 2 2 DG H8 3.000 . 4.000 3.507 3.428 3.573 . 0 0 "[ . 1 . ]" 2
114 2 3 DC H2'' 2 3 DC H6 4.000 3.000 4.500 3.554 3.450 3.660 . 0 0 "[ . 1 . ]" 2
115 2 4 DA H2'' 2 4 DA H8 4.100 3.100 4.600 4.147 4.099 4.187 . 0 0 "[ . 1 . ]" 2
116 2 5 DG H2'' 2 5 DG H8 3.000 . 4.000 3.661 3.450 3.716 . 0 0 "[ . 1 . ]" 2
117 2 6 6MC H2'' 2 6 6MC H8 3.000 2.500 4.000 3.979 3.920 4.040 0.040 16 0 "[ . 1 . ]" 2
118 2 7 DT H2'' 2 7 DT H6 4.200 2.800 4.900 3.408 3.302 3.546 . 0 0 "[ . 1 . ]" 2
119 2 8 DC H2'' 2 8 DC H6 3.000 . 4.000 3.964 3.852 4.024 0.024 15 0 "[ . 1 . ]" 2
120 2 9 DT H2'' 2 9 DT H6 3.300 2.400 4.200 3.822 3.348 4.195 . 0 0 "[ . 1 . ]" 2
121 2 10 DC H2'' 2 10 DC H6 3.500 2.300 4.700 4.052 3.954 4.150 . 0 0 "[ . 1 . ]" 2
122 2 11 DG H2'' 2 11 DG H8 3.000 . 4.000 3.513 3.375 3.718 . 0 0 "[ . 1 . ]" 2
123 2 12 DC H2'' 2 12 DC H6 3.000 . 4.000 3.550 3.371 3.660 . 0 0 "[ . 1 . ]" 2
124 1 1 DG H2' 1 2 DC H6 4.500 2.500 4.500 3.785 3.361 4.104 . 0 0 "[ . 1 . ]" 2
125 1 2 DC H2' 1 3 DG H8 4.500 2.500 4.500 3.516 3.438 3.588 . 0 0 "[ . 1 . ]" 2
126 1 3 DG H2' 1 4 DA H8 4.500 2.500 4.500 3.598 3.317 3.812 . 0 0 "[ . 1 . ]" 2
127 1 4 DA H2' 1 5 DG H8 4.500 2.500 4.500 3.749 3.537 4.083 . 0 0 "[ . 1 . ]" 2
128 1 5 DG H2' 1 6 DA H8 4.500 2.500 4.500 3.784 3.444 4.111 . 0 0 "[ . 1 . ]" 2
129 1 6 DA H2' 1 7 DT H6 4.500 2.500 4.500 3.261 3.145 3.565 . 0 0 "[ . 1 . ]" 2
130 1 7 DT H2' 1 8 DC H6 4.500 2.500 4.500 3.575 3.095 3.742 . 0 0 "[ . 1 . ]" 2
131 1 8 DC H2' 1 9 DT H6 4.500 2.500 4.500 2.806 2.664 3.047 . 0 0 "[ . 1 . ]" 2
132 1 9 DT H2' 1 10 DG H8 3.400 2.400 3.900 3.724 3.650 3.814 . 0 0 "[ . 1 . ]" 2
133 1 10 DG H2' 1 11 DC H6 4.500 2.500 4.500 3.679 3.529 3.853 . 0 0 "[ . 1 . ]" 2
134 1 11 DC H2' 1 12 DG H8 3.500 2.500 4.000 3.625 3.064 4.030 0.030 14 0 "[ . 1 . ]" 2
135 2 1 DC H2' 2 2 DG H8 4.500 2.200 5.200 2.828 2.535 3.349 . 0 0 "[ . 1 . ]" 2
136 2 2 DG H2' 2 3 DC H6 4.500 2.500 4.500 3.894 3.843 3.958 . 0 0 "[ . 1 . ]" 2
137 2 3 DC H2' 2 4 DA H8 4.000 2.500 4.500 3.708 3.630 3.794 . 0 0 "[ . 1 . ]" 2
138 2 4 DA H2' 2 5 DG H8 4.500 2.500 4.500 3.453 2.991 3.717 . 0 0 "[ . 1 . ]" 2
139 2 5 DG H2' 2 6 6MC H8 4.500 2.500 4.500 4.288 4.219 4.343 . 0 0 "[ . 1 . ]" 2
140 2 6 6MC H2' 2 7 DT H6 3.400 2.200 4.200 2.181 2.126 2.233 0.074 6 0 "[ . 1 . ]" 2
141 2 7 DT H2' 2 8 DC H6 4.500 2.500 4.500 3.763 3.629 3.970 . 0 0 "[ . 1 . ]" 2
142 2 8 DC H2' 2 9 DT H6 4.500 2.500 4.500 2.504 2.417 2.727 0.083 10 0 "[ . 1 . ]" 2
143 2 9 DT H2' 2 10 DC H6 4.500 2.500 4.500 3.376 2.443 4.032 0.057 11 0 "[ . 1 . ]" 2
144 2 10 DC H2' 2 11 DG H8 4.400 2.400 5.100 3.728 3.595 3.873 . 0 0 "[ . 1 . ]" 2
145 2 11 DG H2' 2 12 DC H6 4.500 2.500 4.500 4.123 3.586 4.491 . 0 0 "[ . 1 . ]" 2
146 1 1 DG H2'' 1 2 DC H6 2.700 2.100 3.000 2.232 2.069 2.464 0.031 1 0 "[ . 1 . ]" 2
147 1 2 DC H2'' 1 3 DG H8 3.500 . 3.500 1.974 1.896 2.036 . 0 0 "[ . 1 . ]" 2
148 1 3 DG H2'' 1 4 DA H8 3.500 . 3.500 2.449 2.254 2.682 . 0 0 "[ . 1 . ]" 2
149 1 4 DA H2'' 1 5 DG H8 3.500 . 3.500 2.226 2.019 2.781 . 0 0 "[ . 1 . ]" 2
150 1 5 DG H2'' 1 6 DA H8 2.100 . 2.400 2.349 1.987 2.468 0.068 1 0 "[ . 1 . ]" 2
151 1 6 DA H2'' 1 7 DT H6 2.300 . 2.600 2.126 1.995 2.440 . 0 0 "[ . 1 . ]" 2
152 1 7 DT H2'' 1 8 DC H6 2.000 . 3.000 2.168 1.900 2.306 . 0 0 "[ . 1 . ]" 2
153 1 8 DC H2'' 1 9 DT H6 2.300 . 2.600 1.959 1.929 1.992 0.071 1 0 "[ . 1 . ]" 2
154 1 9 DT H2'' 1 10 DG H8 2.900 2.300 3.200 2.242 2.231 2.251 0.069 17 0 "[ . 1 . ]" 2
155 1 10 DG H2'' 1 11 DC H6 2.300 . 2.600 2.182 2.087 2.314 . 0 0 "[ . 1 . ]" 2
156 1 11 DC H2'' 1 12 DG H8 3.500 . 3.500 2.337 2.015 3.050 . 0 0 "[ . 1 . ]" 2
157 2 1 DC H2'' 2 2 DG H8 2.700 2.100 3.000 2.242 2.078 2.638 0.022 8 0 "[ . 1 . ]" 2
158 2 2 DG H2'' 2 3 DC H6 2.600 . 2.900 2.308 2.234 2.464 . 0 0 "[ . 1 . ]" 2
159 2 3 DC H2'' 2 4 DA H8 3.200 2.300 3.500 2.360 2.283 2.443 0.017 5 0 "[ . 1 . ]" 2
160 2 4 DA H2'' 2 5 DG H8 2.600 . 2.900 2.215 1.988 2.454 0.012 10 0 "[ . 1 . ]" 2
161 2 5 DG H2'' 2 6 6MC H8 2.000 . 3.000 2.549 2.479 2.801 . 0 0 "[ . 1 . ]" 2
162 2 6 6MC H2'' 2 7 DT H6 2.200 . 2.800 2.381 2.337 2.426 . 0 0 "[ . 1 . ]" 2
163 2 7 DT H2'' 2 8 DC H6 2.000 . 3.000 2.548 2.442 2.737 . 0 0 "[ . 1 . ]" 2
164 2 8 DC H2'' 2 9 DT H6 2.300 . 2.600 2.183 1.959 2.622 0.041 7 0 "[ . 1 . ]" 2
165 2 9 DT H2'' 2 10 DC H6 2.500 . 2.800 2.359 2.083 2.717 . 0 0 "[ . 1 . ]" 2
166 2 10 DC H2'' 2 11 DG H8 3.500 . 3.500 2.727 2.408 3.039 . 0 0 "[ . 1 . ]" 2
167 2 11 DG H2'' 2 12 DC H6 3.500 . 3.500 2.524 2.280 2.818 . 0 0 "[ . 1 . ]" 2
168 1 1 DG H3' 1 1 DG H8 5.500 3.500 5.500 4.315 4.215 4.367 . 0 0 "[ . 1 . ]" 2
169 1 2 DC H3' 1 2 DC H6 3.500 3.000 4.500 4.360 4.260 4.448 . 0 0 "[ . 1 . ]" 2
170 1 3 DG H3' 1 3 DG H8 5.500 3.500 5.500 4.610 4.357 4.791 . 0 0 "[ . 1 . ]" 2
171 1 4 DA H3' 1 4 DA H8 5.100 3.500 6.200 4.234 4.111 4.341 . 0 0 "[ . 1 . ]" 2
172 1 5 DG H3' 1 5 DG H8 5.500 3.500 5.500 4.203 3.982 4.471 . 0 0 "[ . 1 . ]" 2
173 1 6 DA H3' 1 6 DA H8 4.200 3.200 5.200 3.824 3.710 4.077 . 0 0 "[ . 1 . ]" 2
174 1 7 DT H3' 1 7 DT H6 4.000 3.100 4.900 3.917 3.491 4.096 . 0 0 "[ . 1 . ]" 2
175 1 8 DC H3' 1 8 DC H6 3.700 3.000 4.400 4.272 4.152 4.344 . 0 0 "[ . 1 . ]" 2
176 1 9 DT H3' 1 9 DT H6 4.300 3.300 5.300 4.119 4.089 4.144 . 0 0 "[ . 1 . ]" 2
177 1 10 DG H3' 1 10 DG H8 4.800 3.300 5.800 4.001 3.935 4.056 . 0 0 "[ . 1 . ]" 2
178 1 11 DC H3' 1 11 DC H6 4.100 3.200 5.000 3.772 3.624 3.911 . 0 0 "[ . 1 . ]" 2
179 1 12 DG H3' 1 12 DG H8 5.500 3.500 5.500 4.240 3.974 4.309 . 0 0 "[ . 1 . ]" 2
180 2 1 DC H3' 2 1 DC H6 4.600 3.200 6.000 3.813 3.637 3.914 . 0 0 "[ . 1 . ]" 2
181 2 2 DG H3' 2 2 DG H8 5.500 3.500 5.500 4.311 4.282 4.348 . 0 0 "[ . 1 . ]" 2
182 2 3 DC H3' 2 3 DC H6 4.600 3.600 5.600 4.095 4.045 4.131 . 0 0 "[ . 1 . ]" 2
183 2 4 DA H3' 2 4 DA H8 4.400 3.400 5.400 4.002 3.937 4.081 . 0 0 "[ . 1 . ]" 2
184 2 5 DG H3' 2 5 DG H8 5.500 3.500 5.500 4.336 4.300 4.500 . 0 0 "[ . 1 . ]" 2
185 2 6 6MC H3' 2 6 6MC H8 2.700 2.200 3.900 3.047 2.988 3.164 . 0 0 "[ . 1 . ]" 2
186 2 7 DT H3' 2 7 DT H6 4.100 3.100 5.100 4.208 4.151 4.329 . 0 0 "[ . 1 . ]" 2
187 2 8 DC H3' 2 8 DC H6 3.000 2.500 4.000 3.776 3.647 3.892 . 0 0 "[ . 1 . ]" 2
188 2 9 DT H3' 2 9 DT H6 4.000 2.900 5.100 4.255 4.102 4.367 . 0 0 "[ . 1 . ]" 2
189 2 10 DC H3' 2 10 DC H6 3.800 3.200 4.400 4.099 3.906 4.336 . 0 0 "[ . 1 . ]" 2
190 2 11 DG H3' 2 11 DG H8 4.400 3.800 5.000 4.341 4.007 4.400 . 0 0 "[ . 1 . ]" 2
191 2 12 DC H3' 2 12 DC H6 5.500 3.000 5.500 3.944 3.597 4.031 . 0 0 "[ . 1 . ]" 2
192 1 1 DG H3' 1 2 DC H6 6.200 4.200 6.200 4.523 4.258 4.794 . 0 0 "[ . 1 . ]" 2
193 1 2 DC H3' 1 3 DG H8 3.600 3.100 4.600 4.567 4.458 4.643 0.043 11 0 "[ . 1 . ]" 2
194 1 3 DG H3' 1 4 DA H8 5.000 4.000 6.000 5.044 4.823 5.283 . 0 0 "[ . 1 . ]" 2
195 1 4 DA H3' 1 5 DG H8 6.000 4.000 6.000 4.792 4.528 5.431 . 0 0 "[ . 1 . ]" 2
196 1 5 DG H3' 1 6 DA H8 4.700 3.400 6.000 4.963 4.458 5.130 . 0 0 "[ . 1 . ]" 2
197 1 6 DA H3' 1 7 DT H6 4.400 3.400 5.400 4.761 4.643 5.049 . 0 0 "[ . 1 . ]" 2
198 1 7 DT H3' 1 8 DC H6 4.500 3.500 5.500 4.811 4.583 4.976 . 0 0 "[ . 1 . ]" 2
199 1 8 DC H3' 1 9 DT H6 4.500 3.600 5.400 4.268 4.161 4.431 . 0 0 "[ . 1 . ]" 2
200 1 9 DT H3' 1 10 DG H8 3.900 3.400 4.900 4.839 4.774 4.881 . 0 0 "[ . 1 . ]" 2
201 1 10 DG H3' 1 11 DC H6 5.300 4.200 6.400 4.828 4.748 4.972 . 0 0 "[ . 1 . ]" 2
202 1 11 DC H3' 1 12 DG H8 6.000 4.000 6.000 4.676 4.341 5.236 . 0 0 "[ . 1 . ]" 2
203 2 1 DC H3' 2 2 DG H8 5.600 4.000 6.700 4.245 3.990 4.489 0.010 3 0 "[ . 1 . ]" 2
204 2 2 DG H3' 2 3 DC H6 4.700 3.900 5.500 4.870 4.746 5.109 . 0 0 "[ . 1 . ]" 2
205 2 3 DC H3' 2 4 DA H8 5.700 4.900 6.500 5.046 4.968 5.123 . 0 0 "[ . 1 . ]" 2
206 2 4 DA H3' 2 5 DG H8 5.000 4.000 6.000 4.718 4.555 4.902 . 0 0 "[ . 1 . ]" 2
207 2 5 DG H3' 2 6 6MC H8 4.500 3.500 5.500 4.576 4.130 4.638 . 0 0 "[ . 1 . ]" 2
208 2 6 6MC H3' 2 7 DT H6 5.000 4.000 6.000 4.381 4.323 4.410 . 0 0 "[ . 1 . ]" 2
209 2 7 DT H3' 2 8 DC H6 4.500 3.500 5.500 5.228 5.110 5.421 . 0 0 "[ . 1 . ]" 2
210 2 8 DC H3' 2 9 DT H6 4.500 3.500 5.500 4.083 3.931 4.275 . 0 0 "[ . 1 . ]" 2
211 2 9 DT H3' 2 10 DC H6 4.500 3.500 5.500 4.881 4.186 5.391 . 0 0 "[ . 1 . ]" 2
212 2 10 DC H3' 2 11 DG H8 4.200 3.700 5.200 5.103 4.900 5.228 0.028 11 0 "[ . 1 . ]" 2
213 2 11 DG H3' 2 12 DC H6 6.000 4.000 6.000 4.540 4.327 4.705 . 0 0 "[ . 1 . ]" 2
214 1 6 DA H4' 1 7 DT H6 4.900 4.200 6.300 6.064 5.887 6.407 0.107 7 0 "[ . 1 . ]" 2
215 1 10 DG H4' 1 11 DC H6 6.000 4.500 6.500 5.882 5.699 6.138 . 0 0 "[ . 1 . ]" 2
216 2 2 DG H4' 2 3 DC H6 6.000 4.500 6.500 5.782 5.615 6.093 . 0 0 "[ . 1 . ]" 2
217 2 6 6MC H4' 2 7 DT H6 4.700 3.400 6.700 5.908 5.879 5.973 . 0 0 "[ . 1 . ]" 2
218 1 5 DG H1' 1 6 DA H1' 6.000 4.500 6.000 5.691 5.328 5.881 . 0 0 "[ . 1 . ]" 2
219 2 5 DG H1' 2 6 6MC H1' 6.000 4.500 6.000 5.319 4.905 5.416 . 0 0 "[ . 1 . ]" 2
220 2 6 6MC H1' 2 7 DT H1' 6.000 4.500 6.000 4.431 4.387 4.461 0.113 10 0 "[ . 1 . ]" 2
221 1 6 DA H1' 1 7 DT H3' 4.800 4.300 5.300 5.261 5.021 5.424 0.124 13 0 "[ . 1 . ]" 2
222 1 10 DG H1' 1 11 DC H3' 4.400 3.900 5.400 5.448 5.407 5.480 0.080 10 0 "[ . 1 . ]" 2
223 2 6 6MC H1' 2 7 DT H3' 4.400 3.900 5.400 5.172 5.153 5.201 . 0 0 "[ . 1 . ]" 2
224 1 7 DT H1' 1 8 DC H5 4.000 3.000 5.000 4.099 3.866 4.594 . 0 0 "[ . 1 . ]" 2
225 1 10 DG H1' 1 11 DC H5 4.000 3.000 5.000 3.630 3.351 3.917 . 0 0 "[ . 1 . ]" 2
226 2 2 DG H1' 2 3 DC H5 4.000 3.000 5.000 3.593 3.350 4.081 . 0 0 "[ . 1 . ]" 2
227 2 7 DT H1' 2 8 DC H5 4.000 3.000 5.000 4.674 4.541 4.866 . 0 0 "[ . 1 . ]" 2
228 2 9 DT H1' 2 10 DC H5 4.000 3.000 5.000 4.508 4.296 4.894 . 0 0 "[ . 1 . ]" 2
229 2 11 DG H1' 2 12 DC H5 4.000 3.000 5.000 4.415 3.367 5.015 0.015 10 0 "[ . 1 . ]" 2
230 1 1 DG H2'' 1 2 DC H5 2.500 . 3.000 2.280 2.051 2.947 . 0 0 "[ . 1 . ]" 2
231 1 7 DT H2'' 1 8 DC H5 2.200 . 3.200 2.794 2.429 3.210 0.010 10 0 "[ . 1 . ]" 2
232 1 10 DG H2'' 1 11 DC H5 2.500 . 3.500 2.732 2.433 3.055 . 0 0 "[ . 1 . ]" 2
233 2 2 DG H2'' 2 3 DC H5 3.200 2.200 3.700 2.796 2.518 3.178 . 0 0 "[ . 1 . ]" 2
234 2 7 DT H2'' 2 8 DC H5 2.800 2.300 3.800 3.643 3.433 3.830 0.030 6 0 "[ . 1 . ]" 2
235 2 11 DG H2'' 2 12 DC H5 3.100 2.100 3.600 2.529 2.090 3.149 0.010 6 0 "[ . 1 . ]" 2
236 1 2 DC H1' 1 3 DG H5' 2.000 . 3.500 2.631 2.290 3.182 . 0 0 "[ . 1 . ]" 2
237 1 3 DG H1' 1 4 DA H5' 3.100 2.100 3.600 2.563 2.313 2.784 . 0 0 "[ . 1 . ]" 2
238 1 4 DA H1' 1 5 DG H5' 2.000 . 3.500 3.413 3.169 3.552 0.052 11 0 "[ . 1 . ]" 2
239 1 5 DG H1' 1 6 DA H5' 2.900 . 3.400 2.490 2.076 2.746 . 0 0 "[ . 1 . ]" 2
240 1 6 DA H1' 1 7 DT H5' 2.000 . 3.500 2.773 2.071 3.265 . 0 0 "[ . 1 . ]" 2
241 1 9 DT H1' 1 10 DG H5' 2.000 . 3.500 2.344 2.268 2.530 . 0 0 "[ . 1 . ]" 2
242 1 10 DG H1' 1 11 DC H5' 2.000 . 3.500 2.406 2.142 2.639 . 0 0 "[ . 1 . ]" 2
243 1 11 DC H1' 1 12 DG H5' 2.000 . 3.500 3.236 2.888 3.380 . 0 0 "[ . 1 . ]" 2
244 2 1 DC H1' 2 2 DG H5' 2.000 . 3.500 2.666 2.493 2.828 . 0 0 "[ . 1 . ]" 2
245 2 2 DG H1' 2 3 DC H5' 2.800 . 3.300 3.016 2.708 3.278 . 0 0 "[ . 1 . ]" 2
246 2 3 DC H1' 2 4 DA H5' 2.000 . 3.500 3.550 3.537 3.562 0.062 5 0 "[ . 1 . ]" 2
247 2 4 DA H1' 2 5 DG H5' 2.700 . 3.700 2.166 2.056 2.665 . 0 0 "[ . 1 . ]" 2
248 2 5 DG H1' 2 6 6MC H5' 2.600 . 3.100 2.307 2.175 2.363 . 0 0 "[ . 1 . ]" 2
249 2 6 6MC H1' 2 7 DT H5' 2.000 . 3.500 2.309 2.290 2.323 . 0 0 "[ . 1 . ]" 2
250 2 7 DT H1' 2 8 DC H5' 2.000 . 3.500 3.544 3.523 3.577 0.077 5 0 "[ . 1 . ]" 2
251 2 10 DC H1' 2 11 DG H5' 2.000 . 3.500 2.324 2.090 3.478 . 0 0 "[ . 1 . ]" 2
252 2 11 DG H1' 2 12 DC H5' 2.000 . 3.500 3.385 2.750 3.516 0.016 12 0 "[ . 1 . ]" 2
253 1 5 DG H1' 1 6 DA H5'' 3.300 2.800 4.300 2.901 2.748 3.471 0.052 7 0 "[ . 1 . ]" 2
254 1 6 DA H1' 1 7 DT H5'' 3.000 . 4.500 3.909 1.906 4.517 0.094 7 0 "[ . 1 . ]" 2
255 1 7 DT H1' 1 8 DC H5'' 5.000 3.000 5.000 4.692 3.514 5.023 0.023 6 0 "[ . 1 . ]" 2
256 1 8 DC H1' 1 9 DT H5'' 5.000 3.000 5.000 3.830 3.759 3.923 . 0 0 "[ . 1 . ]" 2
257 1 9 DT H1' 1 10 DG H5'' 3.100 2.600 3.600 3.428 2.968 3.609 0.009 6 0 "[ . 1 . ]" 2
258 1 10 DG H1' 1 11 DC H5'' 4.000 3.000 5.000 4.013 2.993 4.322 0.007 17 0 "[ . 1 . ]" 2
259 1 11 DC H1' 1 12 DG H5'' 4.000 3.000 5.000 4.916 4.556 5.032 0.032 6 0 "[ . 1 . ]" 2
260 2 1 DC H1' 2 2 DG H5'' 3.400 2.900 4.400 4.357 4.250 4.431 0.031 4 0 "[ . 1 . ]" 2
261 2 2 DG H1' 2 3 DC H5'' 4.000 3.000 5.000 4.661 4.376 4.876 . 0 0 "[ . 1 . ]" 2
262 2 4 DA H1' 2 5 DG H5'' 5.000 3.000 5.000 3.884 3.788 4.288 . 0 0 "[ . 1 . ]" 2
263 2 5 DG H1' 2 6 6MC H5'' 2.800 2.300 3.300 3.493 3.396 3.515 0.215 14 0 "[ . 1 . ]" 2
264 2 6 6MC H1' 2 7 DT H5'' 3.000 . 4.000 4.055 4.028 4.069 0.069 1 0 "[ . 1 . ]" 2
265 2 8 DC H1' 2 9 DT H5'' 5.000 3.000 5.000 4.360 4.164 4.570 . 0 0 "[ . 1 . ]" 2
266 2 10 DC H1' 2 11 DG H5'' 3.000 . 4.000 3.821 2.470 4.020 0.020 1 0 "[ . 1 . ]" 2
267 1 5 DG H2' 1 6 DA H5' 3.700 2.900 4.900 3.932 3.632 4.441 . 0 0 "[ . 1 . ]" 2
268 2 5 DG H2' 2 6 6MC H5' 3.400 2.900 4.400 4.461 4.418 4.606 0.206 15 0 "[ . 1 . ]" 2
269 1 6 DA H2'' 1 7 DT H2' 6.000 3.500 6.000 3.564 3.403 4.084 0.097 6 0 "[ . 1 . ]" 2
270 1 10 DG H2'' 1 11 DC H2' 6.000 3.500 6.000 3.833 3.667 4.008 . 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 60
_Distance_constraint_stats_list.Viol_count 349
_Distance_constraint_stats_list.Viol_total 207.311
_Distance_constraint_stats_list.Viol_max 0.106
_Distance_constraint_stats_list.Viol_rms 0.0229
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0120
_Distance_constraint_stats_list.Viol_average_violations_only 0.0349
_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 0.027 0.012 12 0 "[ . 1 . ]"
1 2 DC 1.252 0.063 5 0 "[ . 1 . ]"
1 3 DG 1.151 0.093 15 0 "[ . 1 . ]"
1 4 DA 0.771 0.068 9 0 "[ . 1 . ]"
1 5 DG 0.628 0.048 11 0 "[ . 1 . ]"
1 6 DA 3.034 0.095 12 0 "[ . 1 . ]"
1 8 DC 1.376 0.106 6 0 "[ . 1 . ]"
1 9 DT 2.051 0.101 8 0 "[ . 1 . ]"
1 10 DG 0.655 0.040 3 0 "[ . 1 . ]"
1 11 DC 1.249 0.073 14 0 "[ . 1 . ]"
1 12 DG 0.000 0.000 . 0 "[ . 1 . ]"
2 1 DC 0.000 0.000 . 0 "[ . 1 . ]"
2 2 DG 1.249 0.073 14 0 "[ . 1 . ]"
2 3 DC 0.655 0.040 3 0 "[ . 1 . ]"
2 4 DA 2.051 0.101 8 0 "[ . 1 . ]"
2 5 DG 1.376 0.106 6 0 "[ . 1 . ]"
2 7 DT 3.034 0.095 12 0 "[ . 1 . ]"
2 8 DC 0.628 0.048 11 0 "[ . 1 . ]"
2 9 DT 0.771 0.068 9 0 "[ . 1 . ]"
2 10 DC 1.151 0.093 15 0 "[ . 1 . ]"
2 11 DG 1.252 0.063 5 0 "[ . 1 . ]"
2 12 DC 0.027 0.012 12 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 2.803 2.718 2.869 . 0 0 "[ . 1 . ]" 3
2 1 1 DG O6 2 12 DC H41 1.950 . 2.350 1.825 1.769 1.879 . 0 0 "[ . 1 . ]" 3
3 1 1 DG N1 2 12 DC N3 2.900 2.500 3.300 2.734 2.693 2.794 . 0 0 "[ . 1 . ]" 3
4 1 1 DG H1 2 12 DC N3 1.990 . 2.390 1.734 1.694 1.800 . 0 0 "[ . 1 . ]" 3
5 1 1 DG N2 2 12 DC O2 2.950 2.550 3.350 2.603 2.538 2.654 0.012 12 0 "[ . 1 . ]" 3
6 1 1 DG H21 2 12 DC O2 1.950 . 2.350 1.604 1.544 1.659 0.006 3 0 "[ . 1 . ]" 3
7 1 2 DC N4 2 11 DG O6 2.950 2.750 3.150 3.034 2.888 3.142 . 0 0 "[ . 1 . ]" 3
8 1 2 DC H41 2 11 DG O6 1.950 . 2.150 2.092 1.950 2.186 0.036 5 0 "[ . 1 . ]" 3
9 1 2 DC N3 2 11 DG N1 2.900 2.700 3.100 2.844 2.799 2.883 . 0 0 "[ . 1 . ]" 3
10 1 2 DC N3 2 11 DG H1 1.990 . 2.190 1.951 1.816 2.001 . 0 0 "[ . 1 . ]" 3
11 1 2 DC O2 2 11 DG N2 2.950 2.750 3.150 2.703 2.687 2.720 0.063 5 0 "[ . 1 . ]" 3
12 1 2 DC O2 2 11 DG H21 1.950 . 2.150 1.735 1.697 1.776 0.053 12 0 "[ . 1 . ]" 3
13 1 3 DG O6 2 10 DC N4 2.950 2.750 3.150 2.866 2.811 2.931 . 0 0 "[ . 1 . ]" 3
14 1 3 DG O6 2 10 DC H41 1.950 . 2.150 1.873 1.821 1.928 . 0 0 "[ . 1 . ]" 3
15 1 3 DG N1 2 10 DC N3 2.900 2.700 3.100 2.730 2.687 2.804 0.013 17 0 "[ . 1 . ]" 3
16 1 3 DG H1 2 10 DC N3 1.990 . 2.190 1.824 1.772 1.905 0.018 4 0 "[ . 1 . ]" 3
17 1 3 DG N2 2 10 DC O2 2.950 2.750 3.150 2.686 2.657 2.714 0.093 15 0 "[ . 1 . ]" 3
18 1 3 DG H21 2 10 DC O2 1.950 . 2.150 1.965 1.811 2.134 . 0 0 "[ . 1 . ]" 3
19 1 4 DA N6 2 9 DT O4 2.950 2.750 3.150 2.771 2.711 2.956 0.039 4 0 "[ . 1 . ]" 3
20 1 4 DA H61 2 9 DT O4 1.950 . 2.150 1.770 1.711 1.948 0.039 4 0 "[ . 1 . ]" 3
21 1 4 DA N1 2 9 DT N3 2.900 2.700 3.100 2.780 2.718 2.943 . 0 0 "[ . 1 . ]" 3
22 1 4 DA N1 2 9 DT H3 1.990 . 2.190 1.787 1.722 1.935 0.068 9 0 "[ . 1 . ]" 3
23 1 5 DG O6 2 8 DC N4 2.950 2.750 3.150 2.746 2.709 2.785 0.041 4 0 "[ . 1 . ]" 3
24 1 5 DG O6 2 8 DC H41 1.950 . 2.150 1.757 1.742 1.778 0.008 5 0 "[ . 1 . ]" 3
25 1 5 DG N1 2 8 DC N3 2.900 2.700 3.100 2.800 2.739 2.880 . 0 0 "[ . 1 . ]" 3
26 1 5 DG H1 2 8 DC N3 1.990 . 2.190 1.794 1.742 1.874 0.048 11 0 "[ . 1 . ]" 3
27 1 5 DG N2 2 8 DC O2 2.950 2.750 3.150 2.805 2.725 3.089 0.025 12 0 "[ . 1 . ]" 3
28 1 5 DG H21 2 8 DC O2 1.950 . 2.150 1.813 1.736 2.096 0.014 15 0 "[ . 1 . ]" 3
29 1 6 DA N6 2 7 DT O4 2.950 2.750 3.150 2.694 2.666 2.731 0.084 3 0 "[ . 1 . ]" 3
30 1 6 DA H61 2 7 DT O4 1.950 . 2.150 1.695 1.667 1.729 0.083 3 0 "[ . 1 . ]" 3
31 1 6 DA N1 2 7 DT N3 2.900 2.700 3.100 3.166 3.102 3.195 0.095 12 0 "[ . 1 . ]" 3
32 1 6 DA N1 2 7 DT H3 1.990 . 2.190 2.164 2.099 2.197 0.007 12 0 "[ . 1 . ]" 3
33 1 8 DC N4 2 5 DG O6 2.950 2.750 3.150 2.831 2.769 2.889 . 0 0 "[ . 1 . ]" 3
34 1 8 DC H41 2 5 DG O6 1.950 . 2.150 1.849 1.783 1.901 . 0 0 "[ . 1 . ]" 3
35 1 8 DC N3 2 5 DG N1 2.900 2.700 3.100 2.801 2.777 2.825 . 0 0 "[ . 1 . ]" 3
36 1 8 DC N3 2 5 DG H1 1.990 . 2.190 1.812 1.775 1.858 0.015 11 0 "[ . 1 . ]" 3
37 1 8 DC O2 2 5 DG N2 2.950 2.750 3.150 2.684 2.644 2.721 0.106 6 0 "[ . 1 . ]" 3
38 1 8 DC O2 2 5 DG H21 1.950 . 2.150 1.740 1.721 1.789 0.029 14 0 "[ . 1 . ]" 3
39 1 9 DT O4 2 4 DA N6 2.950 2.750 3.150 3.043 2.874 3.105 . 0 0 "[ . 1 . ]" 3
40 1 9 DT O4 2 4 DA H61 1.950 . 2.150 2.095 1.878 2.160 0.010 16 0 "[ . 1 . ]" 3
41 1 9 DT N3 2 4 DA N1 2.900 2.700 3.100 2.668 2.632 2.698 0.068 8 0 "[ . 1 . ]" 3
42 1 9 DT H3 2 4 DA N1 1.990 . 2.190 1.704 1.689 1.722 0.101 8 0 "[ . 1 . ]" 3
43 1 10 DG O6 2 3 DC N4 2.950 2.750 3.150 2.901 2.835 2.986 . 0 0 "[ . 1 . ]" 3
44 1 10 DG O6 2 3 DC H41 1.950 . 2.150 1.969 1.909 2.054 . 0 0 "[ . 1 . ]" 3
45 1 10 DG N1 2 3 DC N3 2.900 2.700 3.100 2.764 2.749 2.781 . 0 0 "[ . 1 . ]" 3
46 1 10 DG H1 2 3 DC N3 1.990 . 2.190 1.775 1.753 1.794 0.037 10 0 "[ . 1 . ]" 3
47 1 10 DG N2 2 3 DC O2 2.950 2.750 3.150 3.032 2.943 3.083 . 0 0 "[ . 1 . ]" 3
48 1 10 DG H21 2 3 DC O2 1.950 . 2.150 2.169 2.078 2.190 0.040 3 0 "[ . 1 . ]" 3
49 1 11 DC N4 2 2 DG O6 2.950 2.750 3.150 2.780 2.742 2.829 0.008 4 0 "[ . 1 . ]" 3
50 1 11 DC H41 2 2 DG O6 1.950 . 2.150 1.886 1.795 1.966 . 0 0 "[ . 1 . ]" 3
51 1 11 DC N3 2 2 DG N1 2.900 2.700 3.100 2.732 2.713 2.750 . 0 0 "[ . 1 . ]" 3
52 1 11 DC N3 2 2 DG H1 1.990 . 2.190 1.738 1.717 1.759 0.073 14 0 "[ . 1 . ]" 3
53 1 11 DC O2 2 2 DG N2 2.950 2.750 3.150 2.737 2.723 2.749 0.027 10 0 "[ . 1 . ]" 3
54 1 11 DC O2 2 2 DG H21 1.950 . 2.150 1.763 1.726 1.810 0.024 4 0 "[ . 1 . ]" 3
55 1 12 DG O6 2 1 DC N4 2.950 2.550 3.350 2.723 2.628 2.811 . 0 0 "[ . 1 . ]" 3
56 1 12 DG O6 2 1 DC H41 1.950 . 2.350 1.817 1.771 1.867 . 0 0 "[ . 1 . ]" 3
57 1 12 DG N1 2 1 DC N3 2.900 2.500 3.300 2.870 2.741 2.953 . 0 0 "[ . 1 . ]" 3
58 1 12 DG H1 2 1 DC N3 1.990 . 2.390 1.896 1.736 2.018 . 0 0 "[ . 1 . ]" 3
59 1 12 DG N2 2 1 DC O2 2.950 2.550 3.350 3.030 2.779 3.226 . 0 0 "[ . 1 . ]" 3
60 1 12 DG H21 2 1 DC O2 1.950 . 2.350 2.047 1.788 2.244 . 0 0 "[ . 1 . ]" 3
stop_
save_
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