NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
386400 |
1lpw   |
5394 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1lpw
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 40
_Distance_constraint_stats_list.Viol_count 99
_Distance_constraint_stats_list.Viol_total 14.977
_Distance_constraint_stats_list.Viol_max 0.090
_Distance_constraint_stats_list.Viol_rms 0.0114
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0046
_Distance_constraint_stats_list.Viol_average_violations_only 0.0168
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 G 0.084 0.015 5 0 "[ . ]"
1 2 G 0.007 0.004 7 0 "[ . ]"
1 3 U 0.401 0.064 8 0 "[ . ]"
1 4 G 0.130 0.035 6 0 "[ . ]"
1 6 A 0.480 0.090 7 0 "[ . ]"
1 7 G 0.062 0.014 1 0 "[ . ]"
1 8 U 0.309 0.056 4 0 "[ . ]"
1 9 A 0.191 0.032 9 0 "[ . ]"
2 1 U 0.191 0.032 9 0 "[ . ]"
2 2 A 0.309 0.056 4 0 "[ . ]"
2 3 C 0.062 0.014 1 0 "[ . ]"
2 4 U 0.480 0.090 7 0 "[ . ]"
2 7 C 0.130 0.035 6 0 "[ . ]"
2 8 A 0.401 0.064 8 0 "[ . ]"
2 9 C 0.007 0.004 7 0 "[ . ]"
2 10 C 0.084 0.015 5 0 "[ . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 G H1 2 10 C N3 1.990 . 2.140 1.987 1.963 2.009 . 0 0 "[ . ]" 1
2 1 1 G O6 2 10 C H41 1.950 . 2.100 1.963 1.897 2.013 . 0 0 "[ . ]" 1
3 1 1 G H21 2 10 C O2 1.950 . 2.100 1.845 1.836 1.850 0.014 5 0 "[ . ]" 1
4 1 1 G N1 2 10 C N3 2.900 2.800 3.050 2.979 2.960 3.001 . 0 0 "[ . ]" 1
5 1 1 G O6 2 10 C N4 2.950 2.850 3.100 2.946 2.888 2.997 . 0 0 "[ . ]" 1
6 1 1 G N2 2 10 C O2 2.950 2.850 3.100 2.846 2.835 2.856 0.015 5 0 "[ . ]" 1
7 1 2 G H1 2 9 C N3 1.990 . 2.140 1.909 1.886 1.945 0.004 7 0 "[ . ]" 1
8 1 2 G O6 2 9 C H41 1.950 . 2.100 1.970 1.908 2.055 . 0 0 "[ . ]" 1
9 1 2 G H21 2 9 C O2 1.950 . 2.100 1.938 1.913 2.002 . 0 0 "[ . ]" 1
10 1 2 G N1 2 9 C N3 2.900 2.800 3.050 2.911 2.887 2.947 . 0 0 "[ . ]" 1
11 1 2 G O6 2 9 C N4 2.950 2.850 3.100 2.954 2.892 3.039 . 0 0 "[ . ]" 1
12 1 2 G N2 2 9 C O2 2.950 2.850 3.100 2.915 2.890 2.981 . 0 0 "[ . ]" 1
13 1 3 U H3 2 8 A N1 1.990 . 2.140 2.121 2.097 2.146 0.006 5 0 "[ . ]" 1
14 1 3 U O4 2 8 A H61 1.950 . 2.100 1.900 1.855 1.955 . 0 0 "[ . ]" 1
15 1 3 U N3 2 8 A N1 2.900 2.800 3.050 3.092 3.073 3.114 0.064 8 0 "[ . ]" 1
16 1 3 U O4 2 8 A N6 2.950 2.850 3.100 2.881 2.836 2.934 0.014 5 0 "[ . ]" 1
17 1 7 G H1 2 3 C N3 1.990 . 2.140 1.969 1.948 2.012 . 0 0 "[ . ]" 1
18 1 7 G O6 2 3 C H41 1.950 . 2.100 1.869 1.846 1.923 0.004 1 0 "[ . ]" 1
19 1 7 G H21 2 3 C O2 1.950 . 2.100 1.963 1.919 2.069 . 0 0 "[ . ]" 1
20 1 7 G N1 2 3 C N3 2.900 2.800 3.050 2.968 2.942 3.004 . 0 0 "[ . ]" 1
21 1 7 G O6 2 3 C N4 2.950 2.850 3.100 2.860 2.836 2.916 0.014 1 0 "[ . ]" 1
22 1 7 G N2 2 3 C O2 2.950 2.850 3.100 2.940 2.897 3.036 . 0 0 "[ . ]" 1
23 1 8 U H3 2 2 A N1 1.990 . 2.140 1.931 1.881 1.975 0.009 4 0 "[ . ]" 1
24 1 8 U O4 2 2 A H61 1.950 . 2.100 2.132 2.120 2.156 0.056 4 0 "[ . ]" 1
25 1 8 U N3 2 2 A N1 2.900 2.800 3.050 2.923 2.882 2.951 . 0 0 "[ . ]" 1
26 1 8 U O4 2 2 A N6 2.950 2.850 3.100 3.085 3.065 3.101 0.001 3 0 "[ . ]" 1
27 1 9 A N1 2 1 U H3 1.990 . 2.140 1.879 1.858 1.895 0.032 9 0 "[ . ]" 1
28 1 9 A H61 2 1 U O4 1.950 . 2.100 2.088 2.016 2.121 0.021 9 0 "[ . ]" 1
29 1 9 A N1 2 1 U N3 2.900 2.800 3.050 2.882 2.860 2.899 . 0 0 "[ . ]" 1
30 1 9 A N6 2 1 U O4 2.950 2.850 3.100 3.074 3.007 3.111 0.011 9 0 "[ . ]" 1
31 1 6 A N1 2 4 U H3 1.990 . 2.140 2.087 2.019 2.161 0.021 7 0 "[ . ]" 1
32 1 6 A H61 2 4 U O4 1.950 . 2.100 1.845 1.811 1.901 0.039 7 0 "[ . ]" 1
33 1 6 A N1 2 4 U N3 2.900 2.800 3.050 3.061 3.001 3.140 0.090 7 0 "[ . ]" 1
34 1 6 A N6 2 4 U O4 2.950 2.850 3.100 2.845 2.811 2.907 0.039 7 0 "[ . ]" 1
35 1 4 G H1 2 7 C N3 1.990 . 2.140 1.979 1.916 2.021 . 0 0 "[ . ]" 1
36 1 4 G O6 2 7 C H41 1.950 . 2.100 1.986 1.855 2.114 0.014 1 0 "[ . ]" 1
37 1 4 G H21 2 7 C O2 1.950 . 2.100 2.022 1.877 2.135 0.035 6 0 "[ . ]" 1
38 1 4 G N1 2 7 C N3 2.900 2.800 3.050 2.979 2.919 3.023 . 0 0 "[ . ]" 1
39 1 4 G O6 2 7 C N4 2.950 2.850 3.100 2.969 2.835 3.110 0.015 7 0 "[ . ]" 1
40 1 4 G N2 2 7 C O2 2.950 2.850 3.100 2.999 2.858 3.115 0.015 1 0 "[ . ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 74
_Distance_constraint_stats_list.Viol_count 89
_Distance_constraint_stats_list.Viol_total 45.675
_Distance_constraint_stats_list.Viol_max 0.130
_Distance_constraint_stats_list.Viol_rms 0.0238
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0076
_Distance_constraint_stats_list.Viol_average_violations_only 0.0570
_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 2 G 1.017 0.109 6 0 "[ . ]"
1 3 U 0.000 0.000 . 0 "[ . ]"
1 4 G 1.046 0.130 1 0 "[ . ]"
1 5 PSU 0.045 0.045 3 0 "[ . ]"
1 6 A 0.000 0.000 . 0 "[ . ]"
1 7 G 1.003 0.113 4 0 "[ . ]"
1 8 U 0.000 0.000 . 0 "[ . ]"
1 9 A 0.188 0.035 7 0 "[ . ]"
2 1 U 0.044 0.019 2 0 "[ . ]"
2 2 A 0.000 0.000 . 0 "[ . ]"
2 3 C 0.000 0.000 . 0 "[ . ]"
2 4 U 1.011 0.061 3 0 "[ . ]"
2 5 A 0.116 0.075 4 0 "[ . ]"
2 6 A 0.297 0.041 6 0 "[ . ]"
2 7 C 0.000 0.000 . 0 "[ . ]"
2 8 A 0.000 0.000 . 0 "[ . ]"
2 9 C 0.000 0.000 . 0 "[ . ]"
2 10 C 0.309 0.036 4 0 "[ . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 9 A H1' 1 9 A H2' 2.500 . 3.000 2.821 2.648 3.035 0.035 7 0 "[ . ]" 2
2 2 10 C H1' 2 10 C H2' 2.500 . 3.000 3.034 3.032 3.036 0.036 4 0 "[ . ]" 2
3 2 4 U H1' 2 4 U H2' 2.500 . 3.000 3.035 3.032 3.039 0.039 4 0 "[ . ]" 2
4 1 6 A H1' 1 6 A H2' 2.500 . 3.000 2.642 2.631 2.662 . 0 0 "[ . ]" 2
5 2 1 U H1' 2 1 U H2' 2.500 . 3.000 2.689 2.660 2.724 . 0 0 "[ . ]" 2
6 2 8 A H1' 2 8 A H2' 2.500 . 3.000 2.715 2.697 2.726 . 0 0 "[ . ]" 2
7 2 6 A H1' 2 6 A H2' 2.500 . 3.000 3.033 3.015 3.041 0.041 6 0 "[ . ]" 2
8 2 2 A H1' 2 2 A H2' 2.500 . 3.000 2.649 2.627 2.669 . 0 0 "[ . ]" 2
9 1 8 U H1' 1 8 U H2' 2.500 . 3.000 2.650 2.631 2.661 . 0 0 "[ . ]" 2
10 1 7 G H1' 1 7 G H2' 2.500 . 3.000 2.627 2.615 2.644 . 0 0 "[ . ]" 2
11 2 3 C H1' 2 3 C H2' 2.500 . 3.000 2.657 2.636 2.686 . 0 0 "[ . ]" 2
12 1 4 G H1' 1 4 G H2' 2.500 . 3.000 2.651 2.624 2.674 . 0 0 "[ . ]" 2
13 1 3 U H1' 1 3 U H2' 2.500 . 3.000 2.654 2.641 2.662 . 0 0 "[ . ]" 2
14 1 2 G H1' 1 2 G H2' 2.500 . 3.000 2.632 2.605 2.648 . 0 0 "[ . ]" 2
15 2 10 C H1' 2 10 C H6 3.500 . 4.200 3.741 3.736 3.745 . 0 0 "[ . ]" 2
16 2 4 U H1' 2 4 U H6 3.500 . 4.200 3.700 3.682 3.713 . 0 0 "[ . ]" 2
17 2 8 A H1' 2 8 A H8 4.500 2.500 5.400 3.703 3.673 3.729 . 0 0 "[ . ]" 2
18 1 9 A H1' 1 9 A H8 4.500 2.500 5.400 3.828 3.760 3.912 . 0 0 "[ . ]" 2
19 1 4 G H1' 1 4 G H8 4.500 2.500 5.400 3.805 3.780 3.835 . 0 0 "[ . ]" 2
20 2 2 A H1' 2 2 A H8 5.500 3.000 6.600 3.803 3.790 3.819 . 0 0 "[ . ]" 2
21 2 5 A H1' 2 5 A H8 5.500 3.000 6.600 3.695 3.573 3.795 . 0 0 "[ . ]" 2
22 2 6 A H1' 2 6 A H8 5.500 3.000 6.600 3.835 3.797 3.868 . 0 0 "[ . ]" 2
23 1 6 A H1' 1 6 A H8 5.500 3.000 6.600 3.749 3.697 3.834 . 0 0 "[ . ]" 2
24 1 3 U H1' 1 3 U H6 5.500 3.000 6.600 3.621 3.604 3.634 . 0 0 "[ . ]" 2
25 1 7 G H1' 1 7 G H8 5.500 3.000 6.600 3.740 3.711 3.791 . 0 0 "[ . ]" 2
26 1 5 PSU H1' 1 5 PSU H6 3.500 . 4.200 3.478 2.205 3.722 . 0 0 "[ . ]" 2
27 1 8 U H1' 1 8 U H5 5.500 3.000 6.600 5.320 5.303 5.352 . 0 0 "[ . ]" 2
28 2 9 C H1' 2 9 C H5 5.500 3.000 6.600 5.355 5.323 5.369 . 0 0 "[ . ]" 2
29 2 4 U H1' 2 4 U H5 5.500 3.000 6.600 5.441 5.430 5.446 . 0 0 "[ . ]" 2
30 2 7 C H1' 2 7 C H5 5.500 3.000 6.600 5.338 5.282 5.397 . 0 0 "[ . ]" 2
31 2 4 U H2' 2 4 U H6 2.500 . 3.000 2.143 1.976 2.228 . 0 0 "[ . ]" 2
32 2 1 U H2' 2 1 U H6 3.500 . 4.200 3.855 3.736 3.968 . 0 0 "[ . ]" 2
33 1 4 G H2' 1 4 G H8 3.500 . 4.200 4.037 3.903 4.196 . 0 0 "[ . ]" 2
34 2 7 C H2' 2 7 C H6 3.500 . 4.200 3.978 3.665 4.195 . 0 0 "[ . ]" 2
35 2 10 C H2' 2 10 C H6 3.500 . 4.200 2.521 2.404 2.587 . 0 0 "[ . ]" 2
36 2 2 A H2' 2 2 A H8 3.500 . 4.200 4.064 3.992 4.157 . 0 0 "[ . ]" 2
37 2 6 A H2' 2 6 A H8 3.500 . 4.200 2.425 2.106 3.047 . 0 0 "[ . ]" 2
38 1 8 U H2' 1 8 U H6 3.500 . 4.200 4.069 3.939 4.153 . 0 0 "[ . ]" 2
39 1 5 PSU H2' 1 5 PSU H6 3.500 . 4.200 3.926 3.618 4.245 0.045 3 0 "[ . ]" 2
40 2 9 C H2' 2 9 C H6 3.500 . 4.200 3.966 3.843 4.115 . 0 0 "[ . ]" 2
41 1 9 A H2' 1 9 A H8 3.500 . 4.200 3.655 2.774 4.221 0.021 5 0 "[ . ]" 2
42 2 5 A H2' 2 5 A H8 3.500 . 4.200 3.961 3.589 4.275 0.075 4 0 "[ . ]" 2
43 1 2 G H2' 1 2 G H8 3.500 . 4.200 4.164 4.129 4.226 0.026 9 0 "[ . ]" 2
44 2 4 U H2' 2 4 U H5 3.500 . 4.200 4.239 4.234 4.250 0.050 9 0 "[ . ]" 2
45 2 1 U H2' 2 1 U H5 4.500 2.500 5.400 5.303 5.192 5.419 0.019 2 0 "[ . ]" 2
46 2 7 C H3' 2 7 C H6 3.500 . 4.200 2.593 2.259 2.919 . 0 0 "[ . ]" 2
47 1 6 A H3' 1 6 A H8 3.500 . 4.200 2.537 2.213 2.841 . 0 0 "[ . ]" 2
48 2 4 U H3' 2 4 U H6 3.500 . 4.200 4.239 4.228 4.261 0.061 3 0 "[ . ]" 2
49 1 3 U H3' 1 3 U H6 3.500 . 4.200 2.454 2.364 2.593 . 0 0 "[ . ]" 2
50 1 7 G H3' 1 7 G H8 3.500 . 4.200 2.704 2.534 2.799 . 0 0 "[ . ]" 2
51 1 4 G H3' 1 4 G H8 3.500 . 4.200 2.676 2.606 2.810 . 0 0 "[ . ]" 2
52 2 9 C H3' 2 9 C H6 3.500 . 4.200 2.392 2.321 2.597 . 0 0 "[ . ]" 2
53 1 8 U H3' 1 8 U H6 3.500 . 4.200 2.580 2.490 2.640 . 0 0 "[ . ]" 2
54 2 1 U H3' 2 1 U H6 3.500 . 4.200 2.449 2.376 2.543 . 0 0 "[ . ]" 2
55 2 3 C H3' 2 3 C H6 3.500 . 4.200 2.580 2.451 2.709 . 0 0 "[ . ]" 2
56 2 8 A H3' 2 8 A H8 3.500 . 4.200 2.766 2.720 2.814 . 0 0 "[ . ]" 2
57 2 1 U H5 2 1 U H6 2.500 . 3.000 2.397 2.391 2.403 . 0 0 "[ . ]" 2
58 2 3 C H5 2 3 C H6 2.500 . 3.000 2.414 2.407 2.420 . 0 0 "[ . ]" 2
59 2 4 U H5 2 4 U H6 2.500 . 3.000 2.390 2.385 2.396 . 0 0 "[ . ]" 2
60 2 7 C H5 2 7 C H6 2.500 . 3.000 2.407 2.399 2.415 . 0 0 "[ . ]" 2
61 2 9 C H5 2 9 C H6 2.500 . 3.000 2.415 2.410 2.419 . 0 0 "[ . ]" 2
62 2 10 C H5 2 10 C H6 2.500 . 3.000 2.428 2.426 2.430 . 0 0 "[ . ]" 2
63 1 3 U H5 1 3 U H6 2.500 . 3.000 2.377 2.365 2.381 . 0 0 "[ . ]" 2
64 1 8 U H5 1 8 U H6 2.500 . 3.000 2.376 2.365 2.387 . 0 0 "[ . ]" 2
65 1 4 G H1 1 4 G H22 5.500 3.000 6.600 3.579 3.562 3.586 . 0 0 "[ . ]" 2
66 1 4 G H1 1 4 G H21 4.500 2.500 5.400 2.384 2.370 2.389 0.130 1 0 "[ . ]" 2
67 1 2 G H1 1 2 G H22 5.500 3.000 6.600 3.581 3.578 3.583 . 0 0 "[ . ]" 2
68 1 2 G H1 1 2 G H21 4.500 2.500 5.400 2.393 2.391 2.395 0.109 6 0 "[ . ]" 2
69 1 7 G H1 1 7 G H22 5.500 3.000 6.600 3.587 3.584 3.589 . 0 0 "[ . ]" 2
70 1 7 G H1 1 7 G H21 4.500 2.500 5.400 2.389 2.387 2.391 0.113 4 0 "[ . ]" 2
71 2 8 A H2 2 8 A H62 5.500 3.000 6.600 5.264 5.262 5.266 . 0 0 "[ . ]" 2
72 2 3 C H42 2 3 C H5 3.500 . 4.200 2.476 2.468 2.483 . 0 0 "[ . ]" 2
73 2 9 C H42 2 9 C H5 3.500 . 4.200 2.428 2.417 2.435 . 0 0 "[ . ]" 2
74 2 10 C H42 2 10 C H5 3.500 . 4.200 2.448 2.440 2.454 . 0 0 "[ . ]" 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 25
_Distance_constraint_stats_list.Viol_count 43
_Distance_constraint_stats_list.Viol_total 35.485
_Distance_constraint_stats_list.Viol_max 0.721
_Distance_constraint_stats_list.Viol_rms 0.0794
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0175
_Distance_constraint_stats_list.Viol_average_violations_only 0.0917
_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 2 G 0.053 0.020 4 0 "[ . ]"
1 4 G 0.000 0.000 . 0 "[ . ]"
1 5 PSU 3.306 0.721 9 4 "[-* .* +]"
1 6 A 0.451 0.092 9 0 "[ . ]"
1 7 G 0.000 0.000 . 0 "[ . ]"
1 9 A 0.012 0.008 4 0 "[ . ]"
2 2 A 0.066 0.020 4 0 "[ . ]"
2 3 C 0.000 0.000 . 0 "[ . ]"
2 5 A 0.353 0.047 8 0 "[ . ]"
2 6 A 3.015 0.721 9 4 "[-* .* +]"
2 7 C 0.628 0.078 7 0 "[ . ]"
2 8 A 0.000 0.000 . 0 "[ . ]"
2 9 C 0.000 0.000 . 0 "[ . ]"
2 10 C 0.000 0.000 . 0 "[ . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 6 A H1' 2 5 A H2 4.500 2.500 5.400 3.342 2.472 4.523 0.028 5 0 "[ . ]" 3
2 1 4 G H1' 2 8 A H2 4.500 2.500 5.400 4.764 4.203 5.362 . 0 0 "[ . ]" 3
3 2 2 A H2 2 3 C H1' 4.500 2.500 5.400 3.475 3.307 3.662 . 0 0 "[ . ]" 3
4 1 9 A H1' 2 2 A H2 5.500 3.000 6.600 4.291 3.953 4.952 . 0 0 "[ . ]" 3
5 2 8 A H2 2 9 C H1' 4.500 2.500 5.400 3.425 3.068 3.597 . 0 0 "[ . ]" 3
6 1 6 A H2 1 7 G H1' 4.500 2.500 5.400 3.125 2.675 3.686 . 0 0 "[ . ]" 3
7 1 9 A H2 2 2 A H1' 5.500 3.000 6.600 3.382 2.992 3.932 0.008 4 0 "[ . ]" 3
8 1 5 PSU H1' 2 5 A H2 4.500 2.500 5.400 5.243 4.750 5.447 0.047 8 0 "[ . ]" 3
9 1 9 A H2' 2 2 A H2 5.500 3.000 6.600 6.255 5.850 6.604 0.004 4 0 "[ . ]" 3
10 2 5 A H2 2 7 C H1' 5.500 3.000 6.600 5.341 4.427 6.431 . 0 0 "[ . ]" 3
11 1 4 G H1' 2 6 A H62 5.000 5.000 35.000 10.916 9.572 11.541 . 0 0 "[ . ]" 3
12 1 5 PSU O4 2 6 A H61 5.000 5.000 35.000 5.209 4.279 7.638 0.721 9 4 "[-* .* +]" 3
13 2 5 A H2 2 6 A H8 5.000 5.000 35.000 5.548 5.001 6.715 . 0 0 "[ . ]" 3
14 1 6 A H8 2 5 A H2 5.000 5.000 35.000 5.979 5.362 6.724 . 0 0 "[ . ]" 3
15 1 6 A H2 2 5 A H8 5.000 5.000 35.000 5.539 4.967 6.982 0.033 1 0 "[ . ]" 3
16 2 5 A H2 2 6 A H2 5.000 5.000 35.000 6.629 5.787 7.849 . 0 0 "[ . ]" 3
17 1 6 A H2 2 6 A H8 5.000 5.000 35.000 5.213 4.908 6.239 0.092 9 0 "[ . ]" 3
18 1 2 G P 2 2 A P 25.000 25.000 75.000 25.150 24.980 25.574 0.020 4 0 "[ . ]" 3
19 1 9 A P 2 10 C P 25.000 25.000 75.000 30.757 29.282 31.596 . 0 0 "[ . ]" 3
20 1 7 G P 2 7 C C2' 10.000 10.000 40.000 12.646 11.605 13.704 . 0 0 "[ . ]" 3
21 1 5 PSU C1' 2 7 C C2' 10.000 10.000 40.000 9.943 9.922 9.974 0.078 7 0 "[ . ]" 3
22 1 5 PSU H2' 2 5 A H2 5.000 5.000 35.000 5.475 4.972 5.818 0.028 5 0 "[ . ]" 3
23 2 6 A H2 2 7 C H5 5.000 5.000 35.000 8.466 7.568 9.129 . 0 0 "[ . ]" 3
24 2 6 A H8 2 7 C H5 5.000 5.000 35.000 5.516 4.949 6.053 0.051 1 0 "[ . ]" 3
25 1 4 G H1 2 6 A H2 5.000 5.000 35.000 8.496 7.977 9.615 . 0 0 "[ . ]" 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 106
_Distance_constraint_stats_list.Viol_count 161
_Distance_constraint_stats_list.Viol_total 43.741
_Distance_constraint_stats_list.Viol_max 0.154
_Distance_constraint_stats_list.Viol_rms 0.0184
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0051
_Distance_constraint_stats_list.Viol_average_violations_only 0.0302
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 G 0.000 0.000 . 0 "[ . ]"
1 2 G 0.269 0.050 4 0 "[ . ]"
1 3 U 0.454 0.050 4 0 "[ . ]"
1 4 G 0.156 0.037 7 0 "[ . ]"
1 5 PSU 0.200 0.124 3 0 "[ . ]"
1 6 A 0.328 0.124 3 0 "[ . ]"
1 7 G 0.370 0.040 9 0 "[ . ]"
1 8 U 0.404 0.040 9 0 "[ . ]"
1 9 A 0.033 0.017 7 0 "[ . ]"
2 1 U 0.002 0.002 2 0 "[ . ]"
2 2 A 0.861 0.082 1 0 "[ . ]"
2 3 C 0.858 0.082 1 0 "[ . ]"
2 4 U 0.348 0.057 2 0 "[ . ]"
2 5 A 0.595 0.136 3 0 "[ . ]"
2 6 A 0.770 0.136 3 0 "[ . ]"
2 7 C 1.791 0.154 7 0 "[ . ]"
2 8 A 1.667 0.154 7 0 "[ . ]"
2 9 C 0.351 0.033 4 0 "[ . ]"
2 10 C 0.262 0.033 4 0 "[ . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 2 A H8 2 3 C H6 4.500 2.500 5.400 5.018 4.757 5.142 . 0 0 "[ . ]" 4
2 1 5 PSU H6 1 6 A H8 4.500 2.500 5.400 4.991 4.084 5.524 0.124 3 0 "[ . ]" 4
3 2 4 U H6 2 5 A H8 4.500 2.500 5.400 5.231 4.781 5.438 0.038 4 0 "[ . ]" 4
4 2 6 A H8 2 7 C H6 4.500 2.500 5.400 5.325 5.073 5.455 0.055 7 0 "[ . ]" 4
5 2 7 C H6 2 8 A H8 4.500 2.500 5.400 4.355 3.811 4.825 . 0 0 "[ . ]" 4
6 1 8 U H6 1 9 A H8 4.500 2.500 5.400 4.581 4.131 5.034 . 0 0 "[ . ]" 4
7 2 1 U H6 2 2 A H8 4.500 2.500 5.400 4.506 4.323 4.748 . 0 0 "[ . ]" 4
8 2 8 A H8 2 9 C H6 4.500 2.500 5.400 5.133 4.827 5.273 . 0 0 "[ . ]" 4
9 1 6 A H8 1 7 G H8 4.500 2.500 5.400 4.698 4.274 4.968 . 0 0 "[ . ]" 4
10 2 9 C H6 2 10 C H6 4.500 2.500 5.400 4.443 4.322 4.660 . 0 0 "[ . ]" 4
11 1 7 G H8 1 8 U H6 4.500 2.500 5.400 4.837 4.651 4.936 . 0 0 "[ . ]" 4
12 1 4 G H8 1 5 PSU H6 4.500 2.500 5.400 5.166 4.471 5.434 0.034 6 0 "[ . ]" 4
13 2 2 A H8 2 3 C H5 5.500 3.000 6.600 4.322 4.028 4.470 . 0 0 "[ . ]" 4
14 2 7 C H5 2 8 A H8 5.500 3.000 6.600 5.328 4.892 5.717 . 0 0 "[ . ]" 4
15 1 7 G H8 1 8 U H5 5.500 3.000 6.600 4.039 3.772 4.144 . 0 0 "[ . ]" 4
16 2 8 A H8 2 9 C H5 5.500 3.000 6.600 4.029 3.758 4.192 . 0 0 "[ . ]" 4
17 1 2 G H8 1 3 U H5 5.500 3.000 6.600 4.601 4.456 4.743 . 0 0 "[ . ]" 4
18 2 3 C H6 2 4 U H5 5.500 3.000 6.600 4.235 4.006 4.642 . 0 0 "[ . ]" 4
19 2 1 U H1' 2 2 A H8 4.500 2.500 5.400 4.551 4.488 4.722 . 0 0 "[ . ]" 4
20 2 2 A H1' 2 3 C H6 4.500 2.500 5.400 4.485 4.447 4.529 . 0 0 "[ . ]" 4
21 2 3 C H1' 2 4 U H6 4.500 2.500 5.400 4.804 4.711 5.112 . 0 0 "[ . ]" 4
22 2 4 U H1' 2 5 A H8 5.500 3.000 6.600 3.755 3.151 4.356 . 0 0 "[ . ]" 4
23 2 5 A H1' 2 6 A H8 5.500 3.000 6.600 3.362 2.950 4.417 0.050 5 0 "[ . ]" 4
24 2 6 A H1' 2 7 C H6 5.500 3.000 6.600 4.308 3.649 4.903 . 0 0 "[ . ]" 4
25 2 7 C H1' 2 8 A H8 4.500 2.500 5.400 5.281 5.181 5.342 . 0 0 "[ . ]" 4
26 2 8 A H1' 2 9 C H6 5.500 3.000 6.600 4.769 4.604 4.857 . 0 0 "[ . ]" 4
27 2 9 C H1' 2 10 C H6 5.500 3.000 6.600 4.564 4.492 4.683 . 0 0 "[ . ]" 4
28 1 1 G H1' 1 2 G H8 5.500 3.000 6.600 4.695 4.501 4.863 . 0 0 "[ . ]" 4
29 1 2 G H1' 1 3 U H6 5.500 3.000 6.600 4.559 4.497 4.617 . 0 0 "[ . ]" 4
30 1 3 U H1' 1 4 G H8 4.500 2.500 5.400 4.754 4.628 4.894 . 0 0 "[ . ]" 4
31 1 4 G H1' 1 5 PSU H6 5.500 3.000 6.600 4.985 3.896 5.320 . 0 0 "[ . ]" 4
32 1 5 PSU H1' 1 6 A H8 5.500 3.000 6.600 4.713 4.134 5.039 . 0 0 "[ . ]" 4
33 1 6 A H1' 1 7 G H8 4.500 2.500 5.400 4.501 4.354 4.696 . 0 0 "[ . ]" 4
34 1 7 G H1' 1 8 U H6 4.500 2.500 5.400 4.519 4.446 4.582 . 0 0 "[ . ]" 4
35 1 8 U H1' 1 9 A H8 4.500 2.500 5.400 4.523 4.200 4.825 . 0 0 "[ . ]" 4
36 2 6 A H1' 2 7 C H5 5.500 3.000 6.600 5.960 5.311 6.245 . 0 0 "[ . ]" 4
37 1 7 G H1' 1 8 U H5 4.500 2.500 5.400 5.432 5.422 5.440 0.040 9 0 "[ . ]" 4
38 1 2 G H1' 1 3 U H5 4.500 2.500 5.400 5.429 5.416 5.450 0.050 4 0 "[ . ]" 4
39 2 8 A H1' 2 9 C H5 4.500 2.500 5.400 5.402 5.350 5.419 0.019 7 0 "[ . ]" 4
40 2 2 A H1' 2 3 C H5 4.500 2.500 5.400 5.420 5.410 5.430 0.030 4 0 "[ . ]" 4
41 2 1 U H2' 2 2 A H8 2.500 . 3.000 2.140 1.975 2.517 . 0 0 "[ . ]" 4
42 1 8 U H2' 1 9 A H8 2.500 . 3.000 2.095 2.013 2.242 . 0 0 "[ . ]" 4
43 2 7 C H2' 2 8 A H8 2.500 . 3.000 3.018 2.978 3.044 0.044 1 0 "[ . ]" 4
44 2 3 C H2' 2 4 U H6 2.500 . 3.000 2.180 2.093 2.450 . 0 0 "[ . ]" 4
45 1 4 G H2' 1 5 PSU H6 2.500 . 3.000 2.489 2.284 2.720 . 0 0 "[ . ]" 4
46 1 5 PSU H2' 1 6 A H8 2.500 . 3.000 2.204 1.843 2.464 . 0 0 "[ . ]" 4
47 1 7 G H2' 1 8 U H6 2.500 . 3.000 2.204 2.040 2.301 . 0 0 "[ . ]" 4
48 2 9 C H2' 2 10 C H6 2.500 . 3.000 2.103 2.076 2.122 . 0 0 "[ . ]" 4
49 2 2 A H2' 2 3 C H6 2.500 . 3.000 2.008 1.960 2.112 . 0 0 "[ . ]" 4
50 2 6 A H2' 2 7 C H6 3.500 . 4.200 3.760 2.559 4.124 . 0 0 "[ . ]" 4
51 1 6 A H2' 1 7 G H8 2.500 . 3.000 2.176 2.054 2.362 . 0 0 "[ . ]" 4
52 2 8 A H2' 2 9 C H6 2.500 . 3.000 2.097 2.067 2.154 . 0 0 "[ . ]" 4
53 1 2 G H2' 1 3 U H6 2.500 . 3.000 2.038 1.973 2.121 . 0 0 "[ . ]" 4
54 2 4 U H2' 2 5 A H8 3.500 . 4.200 3.988 3.721 4.214 0.014 4 0 "[ . ]" 4
55 2 5 A H2' 2 6 A H8 3.500 . 4.200 3.402 2.063 4.257 0.057 9 0 "[ . ]" 4
56 2 8 A H2' 2 9 C H5 3.500 . 4.200 3.414 3.321 3.731 . 0 0 "[ . ]" 4
57 1 7 G H2' 1 8 U H5 3.500 . 4.200 3.928 3.770 4.012 . 0 0 "[ . ]" 4
58 2 6 A H2' 2 7 C H5 5.500 3.000 6.600 4.179 2.966 4.528 0.034 4 0 "[ . ]" 4
59 2 7 C H3' 2 8 A H8 2.500 . 3.000 2.259 2.147 2.432 . 0 0 "[ . ]" 4
60 1 8 U H3' 1 9 A H8 2.500 . 3.000 2.685 2.320 3.012 0.012 8 0 "[ . ]" 4
61 1 7 G H3' 1 8 U H6 2.500 . 3.000 3.009 2.998 3.027 0.027 8 0 "[ . ]" 4
62 2 9 C H3' 2 10 C H6 2.500 . 3.000 2.628 2.548 2.808 . 0 0 "[ . ]" 4
63 1 3 U H3' 1 4 G H8 2.500 . 3.000 2.924 2.573 3.037 0.037 7 0 "[ . ]" 4
64 2 3 C H3' 2 4 U H6 3.500 . 4.200 3.366 3.205 3.620 . 0 0 "[ . ]" 4
65 1 6 A H3' 1 7 G H8 3.500 . 4.200 2.911 2.641 3.073 . 0 0 "[ . ]" 4
66 1 4 G H3' 1 5 PSU H6 3.500 . 4.200 3.209 2.292 3.614 . 0 0 "[ . ]" 4
67 2 8 A H3' 2 9 C H6 3.500 . 4.200 3.139 2.798 3.281 . 0 0 "[ . ]" 4
68 2 6 A H3' 2 7 C H5 4.500 2.500 5.400 5.127 3.801 5.444 0.044 6 0 "[ . ]" 4
69 2 8 A H3' 2 9 C H5 4.500 2.500 5.400 3.003 2.815 3.119 . 0 0 "[ . ]" 4
70 1 8 U H2' 1 9 A H1' 3.500 . 4.200 3.890 3.438 4.217 0.017 7 0 "[ . ]" 4
71 1 1 G H2' 1 2 G H1' 3.500 . 4.200 4.051 3.936 4.141 . 0 0 "[ . ]" 4
72 1 5 PSU H2' 1 6 A H1' 3.500 . 4.200 3.626 3.482 3.822 . 0 0 "[ . ]" 4
73 2 9 C H2' 2 10 C H1' 3.500 . 4.200 4.219 4.201 4.233 0.033 4 0 "[ . ]" 4
74 2 7 C H2' 2 8 A H1' 3.500 . 4.200 2.374 2.257 2.470 . 0 0 "[ . ]" 4
75 1 6 A H2' 1 7 G H1' 3.500 . 4.200 3.897 3.755 4.062 . 0 0 "[ . ]" 4
76 2 1 U H2' 2 2 A H1' 3.500 . 4.200 3.972 3.884 4.202 0.002 2 0 "[ . ]" 4
77 2 5 A H2' 2 6 A H1' 5.500 3.000 6.600 6.207 5.686 6.736 0.136 3 0 "[ . ]" 4
78 2 6 A H2' 2 7 C H1' 5.500 3.000 6.600 5.812 4.997 6.193 . 0 0 "[ . ]" 4
79 1 3 U H2' 1 4 G H1' 4.500 2.500 5.400 3.838 3.562 4.033 . 0 0 "[ . ]" 4
80 2 3 C H2' 2 4 U H1' 5.500 3.000 6.600 4.582 4.438 4.715 . 0 0 "[ . ]" 4
81 1 7 G H3' 1 8 U H1' 5.500 3.000 6.600 6.209 6.063 6.286 . 0 0 "[ . ]" 4
82 2 7 C H3' 2 8 A H1' 3.500 . 4.200 4.343 4.331 4.354 0.154 7 0 "[ . ]" 4
83 2 7 C H1' 2 8 A H1' 4.500 2.500 5.400 4.559 4.356 4.716 . 0 0 "[ . ]" 4
84 2 2 A H1' 2 3 C H1' 4.500 2.500 5.400 5.384 5.299 5.421 0.021 2 0 "[ . ]" 4
85 2 8 A H1' 2 9 C H1' 4.500 2.500 5.400 5.368 5.254 5.409 0.009 9 0 "[ . ]" 4
86 2 8 A H2' 2 9 C H1' 5.500 3.000 6.600 3.785 3.729 3.847 . 0 0 "[ . ]" 4
87 2 9 C H1' 2 10 C H2' 5.500 3.000 6.600 6.584 6.541 6.604 0.004 5 0 "[ . ]" 4
88 1 2 G H1 1 3 U H3 5.500 3.000 6.600 3.040 2.995 3.159 0.005 1 0 "[ . ]" 4
89 1 3 U H3 1 4 G H1 4.500 2.500 5.400 4.066 3.690 4.545 . 0 0 "[ . ]" 4
90 2 2 A H8 2 3 C H42 5.500 3.000 6.600 5.557 5.328 5.755 . 0 0 "[ . ]" 4
91 1 1 G H22 1 2 G H22 5.500 3.000 6.600 5.217 4.792 5.452 . 0 0 "[ . ]" 4
92 1 2 G H22 2 8 A H2 5.500 3.000 6.600 6.017 5.832 6.241 . 0 0 "[ . ]" 4
93 2 2 A H61 2 3 C H42 2.500 . 3.000 3.070 3.056 3.082 0.082 1 0 "[ . ]" 4
94 2 9 C H41 2 10 C H42 2.500 . 3.000 3.009 3.001 3.020 0.020 3 0 "[ . ]" 4
95 1 6 A H2 2 4 U H3 5.500 3.000 6.600 2.980 2.943 3.023 0.057 2 0 "[ . ]" 4
96 1 3 U H3 2 8 A H2 2.500 . 3.000 2.644 2.596 2.715 . 0 0 "[ . ]" 4
97 1 3 U H3 2 8 A H62 5.500 3.000 6.600 4.462 4.443 4.485 . 0 0 "[ . ]" 4
98 1 3 U H3 2 8 A H61 5.500 3.000 6.600 2.988 2.980 2.996 0.020 5 0 "[ . ]" 4
99 1 4 G H1 2 8 A H1' 5.500 3.000 6.600 5.382 5.132 5.700 . 0 0 "[ . ]" 4
100 1 4 G H1 2 7 C H41 4.500 2.500 5.400 2.772 2.557 2.875 . 0 0 "[ . ]" 4
101 1 4 G H1 2 7 C H42 4.500 2.500 5.400 4.258 4.066 4.375 . 0 0 "[ . ]" 4
102 1 2 G H1 2 9 C H41 4.500 2.500 5.400 2.757 2.687 2.838 . 0 0 "[ . ]" 4
103 1 2 G H1 2 9 C H42 4.500 2.500 5.400 4.207 4.136 4.304 . 0 0 "[ . ]" 4
104 1 7 G H1 2 3 C H42 4.500 2.500 5.400 4.303 4.282 4.341 . 0 0 "[ . ]" 4
105 1 7 G H1 2 3 C H41 4.500 2.500 5.400 2.804 2.781 2.853 . 0 0 "[ . ]" 4
106 2 2 A H61 2 3 C H5 4.500 2.500 5.400 4.757 4.696 4.838 . 0 0 "[ . ]" 4
stop_
save_
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