NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
380944 |
1ir5   |
5243 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ir5
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 17
_Distance_constraint_stats_list.Viol_count 285
_Distance_constraint_stats_list.Viol_total 758.593
_Distance_constraint_stats_list.Viol_max 0.391
_Distance_constraint_stats_list.Viol_rms 0.0899
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1116
_Distance_constraint_stats_list.Viol_average_violations_only 0.1331
_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 DC 3.297 0.315 18 0 "[ . 1 . 2]"
1 2 DA 2.122 0.175 12 0 "[ . 1 . 2]"
1 3 DC 0.576 0.136 3 0 "[ . 1 . 2]"
1 4 DT 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 DA 5.366 0.391 9 0 "[ . 1 . 2]"
1 6 DC 3.275 0.221 2 0 "[ . 1 . 2]"
1 7 DT 1.492 0.128 2 0 "[ . 1 . 2]"
1 8 DC 1.538 0.120 3 0 "[ . 1 . 2]"
1 9 DT 1.217 0.150 3 0 "[ . 1 . 2]"
1 10 DT 2.700 0.204 11 0 "[ . 1 . 2]"
1 11 DT 2.650 0.239 17 0 "[ . 1 . 2]"
1 12 DG 1.114 0.109 16 0 "[ . 1 . 2]"
1 13 DT 5.382 0.299 18 0 "[ . 1 . 2]"
1 14 DA 2.004 0.204 16 0 "[ . 1 . 2]"
1 15 DG 1.180 0.156 11 0 "[ . 1 . 2]"
1 16 DT 0.098 0.028 13 0 "[ . 1 . 2]"
1 17 DG 3.920 0.355 13 0 "[ . 1 . 2]"
2 1 DC 3.920 0.355 13 0 "[ . 1 . 2]"
2 2 DA 0.098 0.028 13 0 "[ . 1 . 2]"
2 3 DC 1.180 0.156 11 0 "[ . 1 . 2]"
2 4 DT 2.004 0.204 16 0 "[ . 1 . 2]"
2 5 DA 5.382 0.299 18 0 "[ . 1 . 2]"
2 6 DC 1.114 0.109 16 0 "[ . 1 . 2]"
2 7 DA 2.650 0.239 17 0 "[ . 1 . 2]"
2 8 DA 2.700 0.204 11 0 "[ . 1 . 2]"
2 9 DA 1.217 0.150 3 0 "[ . 1 . 2]"
2 10 DG 1.538 0.120 3 0 "[ . 1 . 2]"
2 11 DA 1.492 0.128 2 0 "[ . 1 . 2]"
2 12 DG 3.275 0.221 2 0 "[ . 1 . 2]"
2 13 DT 5.366 0.391 9 0 "[ . 1 . 2]"
2 14 DA 0.000 0.000 . 0 "[ . 1 . 2]"
2 15 DG 0.576 0.136 3 0 "[ . 1 . 2]"
2 16 DT 2.122 0.175 12 0 "[ . 1 . 2]"
2 17 DG 3.297 0.315 18 0 "[ . 1 . 2]"
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 DC C1' 2 17 DG C1' . 10.670 11.070 10.505 10.355 10.610 0.315 18 0 "[ . 1 . 2]" 1
2 1 2 DA C1' 2 16 DT C1' . 10.670 11.070 10.564 10.495 10.628 0.175 12 0 "[ . 1 . 2]" 1
3 1 3 DC C1' 2 15 DG C1' . 10.670 11.070 10.677 10.534 10.855 0.136 3 0 "[ . 1 . 2]" 1
4 1 4 DT C1' 2 14 DA C1' . 10.670 11.070 10.948 10.798 11.025 . 0 0 "[ . 1 . 2]" 1
5 1 5 DA C1' 2 13 DT C1' . 10.670 11.070 10.402 10.279 10.527 0.391 9 0 "[ . 1 . 2]" 1
6 1 6 DC C1' 2 12 DG C1' . 10.670 11.070 10.506 10.449 10.604 0.221 2 0 "[ . 1 . 2]" 1
7 1 7 DT C1' 2 11 DA C1' . 10.670 11.070 10.596 10.542 10.678 0.128 2 0 "[ . 1 . 2]" 1
8 1 8 DC C1' 2 10 DG C1' . 10.670 11.070 10.593 10.550 10.645 0.120 3 0 "[ . 1 . 2]" 1
9 1 9 DT C1' 2 9 DA C1' . 10.670 11.070 11.131 11.075 11.220 0.150 3 0 "[ . 1 . 2]" 1
10 1 10 DT C1' 2 8 DA C1' . 10.670 11.070 10.535 10.466 10.636 0.204 11 0 "[ . 1 . 2]" 1
11 1 11 DT C1' 2 7 DA C1' . 10.670 11.070 10.538 10.431 10.624 0.239 17 0 "[ . 1 . 2]" 1
12 1 12 DG C1' 2 6 DC C1' . 10.670 11.070 10.614 10.561 10.643 0.109 16 0 "[ . 1 . 2]" 1
13 1 13 DT C1' 2 5 DA C1' . 10.670 11.070 10.401 10.371 10.439 0.299 18 0 "[ . 1 . 2]" 1
14 1 14 DA C1' 2 4 DT C1' . 10.670 11.070 10.570 10.466 10.680 0.204 16 0 "[ . 1 . 2]" 1
15 1 15 DG C1' 2 3 DC C1' . 10.670 11.070 10.634 10.514 10.764 0.156 11 0 "[ . 1 . 2]" 1
16 1 16 DT C1' 2 2 DA C1' . 10.670 11.070 10.762 10.644 11.098 0.028 13 0 "[ . 1 . 2]" 1
17 1 17 DG C1' 2 1 DC C1' . 10.670 11.070 10.474 10.315 10.566 0.355 13 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 39
_Distance_constraint_stats_list.Viol_count 185
_Distance_constraint_stats_list.Viol_total 1193.926
_Distance_constraint_stats_list.Viol_max 0.965
_Distance_constraint_stats_list.Viol_rms 0.1809
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0765
_Distance_constraint_stats_list.Viol_average_violations_only 0.3227
_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 DA 0.015 0.015 3 0 "[ . 1 . 2]"
1 3 DC 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 DT 0.579 0.230 15 0 "[ . 1 . 2]"
1 5 DA 0.568 0.230 15 0 "[ . 1 . 2]"
1 6 DC 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 DC 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 DT 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 DT 4.087 0.241 8 0 "[ . 1 . 2]"
1 11 DT 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 DG 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 DT 9.502 0.554 11 9 "[*- *.* 1+* *. **2]"
1 14 DA 22.831 0.635 11 18 "[*-********+**** ***]"
1 15 DG 11.253 0.531 14 2 "[ - . 1 +. 2]"
1 16 DT 20.497 0.635 11 18 "[*-********+**** ***]"
2 2 DA 0.177 0.090 7 0 "[ . 1 . 2]"
2 3 DC 0.177 0.090 7 0 "[ . 1 . 2]"
2 4 DT 0.000 0.000 . 0 "[ . 1 . 2]"
2 5 DA 0.000 0.000 . 0 "[ . 1 . 2]"
2 8 DA 0.000 0.000 . 0 "[ . 1 . 2]"
2 9 DA 4.087 0.241 8 0 "[ . 1 . 2]"
2 10 DG 3.502 0.246 15 0 "[ . 1 . 2]"
2 11 DA 3.502 0.246 15 0 "[ . 1 . 2]"
2 12 DG 0.016 0.016 3 0 "[ . 1 . 2]"
2 13 DT 0.424 0.090 11 0 "[ . 1 . 2]"
2 14 DA 19.279 0.965 7 20 [*-****+*************]
2 15 DG 4.122 0.456 6 0 "[ . 1 . 2]"
2 16 DT 14.747 0.965 7 20 [*-****+*************]
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 8 DC H5 2 9 DA H62 . . 6.000 4.420 4.015 5.106 . 0 0 "[ . 1 . 2]" 2
2 2 9 DA H62 2 10 DG H1 . . 5.000 4.338 3.971 4.954 . 0 0 "[ . 1 . 2]" 2
3 1 10 DT H3 2 9 DA H61 . . 5.000 5.204 5.149 5.241 0.241 8 0 "[ . 1 . 2]" 2
4 1 2 DA H61 2 15 DG H1 . . 5.000 2.994 2.478 3.719 . 0 0 "[ . 1 . 2]" 2
5 1 15 DG H1 2 2 DA H61 . . 5.000 2.994 2.183 3.435 . 0 0 "[ . 1 . 2]" 2
6 1 2 DA H62 2 15 DG H1 . . 5.000 4.156 3.367 5.015 0.015 3 0 "[ . 1 . 2]" 2
7 1 15 DG H1 2 2 DA H62 . . 5.000 4.015 3.047 4.521 . 0 0 "[ . 1 . 2]" 2
8 2 14 DA H61 2 15 DG H1 . . 5.000 4.333 3.417 5.111 0.111 8 0 "[ . 1 . 2]" 2
9 2 14 DA H62 2 15 DG H1 . . 5.000 5.014 4.193 5.456 0.456 6 0 "[ . 1 . 2]" 2
10 1 14 DA H61 1 15 DG H1 . . 5.000 4.074 3.914 4.503 . 0 0 "[ . 1 . 2]" 2
11 1 14 DA H62 1 15 DG H1 . . 5.000 5.092 4.856 5.310 0.310 16 0 "[ . 1 . 2]" 2
12 1 5 DA H62 2 12 DG H1 . . 5.000 4.679 4.114 5.016 0.016 3 0 "[ . 1 . 2]" 2
13 1 4 DT H3 1 5 DA H62 . . 5.000 4.562 4.027 5.230 0.230 15 0 "[ . 1 . 2]" 2
14 1 12 DG H1 2 5 DA H61 . . 5.000 4.406 4.289 4.522 . 0 0 "[ . 1 . 2]" 2
15 2 4 DT H3 2 5 DA H61 . . 5.000 4.488 4.273 4.645 . 0 0 "[ . 1 . 2]" 2
16 2 10 DG H1 2 11 DA H61 . . 5.000 4.787 4.713 4.914 . 0 0 "[ . 1 . 2]" 2
17 2 10 DG H1 2 11 DA H62 . . 5.000 5.175 5.122 5.246 0.246 15 0 "[ . 1 . 2]" 2
18 2 9 DA H61 2 10 DG H1 . . 5.000 3.166 2.839 3.735 . 0 0 "[ . 1 . 2]" 2
19 1 9 DT H3 2 9 DA H62 . . 5.000 4.659 4.598 4.767 . 0 0 "[ . 1 . 2]" 2
20 1 9 DT H3 2 8 DA H62 . . 5.000 4.709 4.269 4.963 . 0 0 "[ . 1 . 2]" 2
21 1 11 DT H1' 1 13 DT M7 . 5.000 8.000 5.586 5.523 5.629 . 0 0 "[ . 1 . 2]" 2
22 1 4 DT H1' 1 4 DT H6 . . 3.700 3.697 3.677 3.706 0.006 1 0 "[ . 1 . 2]" 2
23 1 2 DA Q2' 1 3 DC Q4 . 5.000 7.000 5.282 5.195 5.332 . 0 0 "[ . 1 . 2]" 2
24 2 2 DA Q2' 2 3 DC Q4 . 5.000 7.000 5.064 4.910 5.117 0.090 7 0 "[ . 1 . 2]" 2
25 1 5 DA H2'' 1 6 DC Q4 . 5.000 6.000 5.754 5.215 5.816 . 0 0 "[ . 1 . 2]" 2
26 2 3 DC H1' 2 4 DT M7 . 3.000 4.500 3.581 3.495 3.690 . 0 0 "[ . 1 . 2]" 2
27 2 2 DA H1' 2 4 DT M7 . 4.150 6.000 5.039 4.994 5.091 . 0 0 "[ . 1 . 2]" 2
28 1 3 DC H1' 1 4 DT M7 . 3.000 4.500 3.446 3.277 3.537 . 0 0 "[ . 1 . 2]" 2
29 1 2 DA H1' 1 4 DT M7 . 4.000 6.000 5.102 5.016 5.187 . 0 0 "[ . 1 . 2]" 2
30 1 14 DA Q2' 1 16 DT M7 . 5.000 8.000 4.439 4.365 4.823 0.635 11 18 "[********-*+**** ***]" 2
31 2 14 DA Q2' 2 16 DT M7 . 5.000 7.000 4.263 4.035 4.471 0.965 7 20 [*-****+*************] 2
32 2 14 DA H1' 2 16 DT M7 . 5.000 7.000 5.740 5.694 5.799 . 0 0 "[ . 1 . 2]" 2
33 1 14 DA H1' 1 16 DT M7 . 5.000 7.000 5.643 4.940 5.762 0.060 17 0 "[ . 1 . 2]" 2
34 1 15 DG H1' 1 16 DT H6 . . 5.000 3.077 2.999 3.293 . 0 0 "[ . 1 . 2]" 2
35 1 15 DG Q2' 1 16 DT H6 . 3.053 4.942 2.592 2.522 2.761 0.531 14 2 "[ - . 1 +. 2]" 2
36 2 15 DG H1' 2 16 DT H6 . . 5.000 4.092 3.700 4.300 . 0 0 "[ . 1 . 2]" 2
37 2 15 DG Q2' 2 16 DT H6 . . 5.000 2.799 2.621 2.978 . 0 0 "[ . 1 . 2]" 2
38 1 13 DT H6 1 14 DA H8 . 3.000 4.800 5.275 5.124 5.354 0.554 11 9 "[*- *.* 1+* *. **2]" 2
39 2 13 DT H6 2 14 DA H8 . 3.619 4.896 4.643 4.193 4.986 0.090 11 0 "[ . 1 . 2]" 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 38
_Distance_constraint_stats_list.Viol_count 618
_Distance_constraint_stats_list.Viol_total 11097.950
_Distance_constraint_stats_list.Viol_max 2.083
_Distance_constraint_stats_list.Viol_rms 0.5425
_Distance_constraint_stats_list.Viol_average_all_restraints 0.7301
_Distance_constraint_stats_list.Viol_average_violations_only 0.8979
_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 DC 103.069 1.332 20 20 [**************-****+]
1 2 DA 143.704 1.992 15 20 [**************+****-]
1 3 DC 113.507 2.083 19 20 [******************+-]
1 4 DT 85.306 2.083 19 20 [****-*************+*]
1 5 DA 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 DC 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 DT 55.440 1.236 18 20 [*****************+**]
1 8 DC 76.269 1.236 18 20 [*****************+**]
1 9 DT 45.401 1.236 18 20 [**************-**+**]
1 10 DT 20.829 1.084 3 20 [**+***********-*****]
1 14 DA 46.263 1.357 3 20 [**+*******-*********]
1 15 DG 92.094 1.439 17 20 [*****-**********+***]
1 16 DT 49.713 1.108 2 20 [*+***-**************]
1 17 DG 51.474 1.574 13 20 [************+**-****]
2 1 DC 103.069 1.332 20 20 [**************-****+]
2 2 DA 143.704 1.992 15 20 [**************+****-]
2 3 DC 113.507 2.083 19 20 [******************+-]
2 4 DT 85.306 2.083 19 20 [****-*************+*]
2 11 DA 20.043 1.174 15 20 [**-***********+*****]
2 13 DT 0.000 0.000 . 0 "[ . 1 . 2]"
2 14 DA 46.263 1.357 3 20 [**+*******-*********]
2 15 DG 113.509 1.439 17 20 [*****-**********+***]
2 16 DT 49.713 1.108 2 20 [*+***-**************]
2 17 DG 51.474 1.574 13 20 [************+**-****]
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 DT H4' 1 10 DT H6 . 4.000 5.000 4.354 4.305 4.399 . 0 0 "[ . 1 . 2]" 3
2 1 2 DA Q2' 1 2 DA H8 . 3.237 3.841 1.993 1.961 2.065 1.276 20 20 [************-******+] 3
3 1 2 DA H1' 1 2 DA Q2' . 2.634 2.907 2.086 2.081 2.090 0.553 16 20 [*******-*******+****] 3
4 1 2 DA Q2' 1 3 DC H5 . 3.588 4.831 3.000 2.875 3.042 0.713 7 20 [*-****+*************] 3
5 1 14 DA Q2' 1 14 DA H8 . 3.068 4.046 1.994 1.915 2.031 1.153 17 20 [**********-*****+***] 3
6 1 14 DA Q2' 1 15 DG H8 . 3.686 4.987 2.447 2.329 2.564 1.357 3 20 [*-+*****************] 3
7 1 2 DA Q2' 1 3 DC H6 1.000 . 6.000 1.925 1.765 1.977 . 0 0 "[ . 1 . 2]" 3
8 1 2 DA Q2' 1 2 DA H4' . 3.241 4.229 3.095 3.082 3.113 0.159 9 0 "[ . 1 . 2]" 3
9 1 2 DA H2 1 3 DC Q2' . 4.343 5.876 5.181 4.919 5.417 . 0 0 "[ . 1 . 2]" 3
10 1 2 DA H2 1 3 DC Q2' . 5.098 5.876 4.679 4.512 4.806 0.586 13 3 "[ . 1 + .* -]" 3
11 2 15 DG Q2' 2 15 DG H8 . 3.228 3.804 2.157 1.960 2.361 1.268 1 20 [+*-*****************] 3
12 1 15 DG Q2' 1 15 DG H8 . 3.228 3.804 1.975 1.872 2.087 1.356 1 20 [+*-*****************] 3
13 1 15 DG Q2' 1 15 DG H3' . 2.278 2.758 1.997 1.991 2.003 0.287 18 0 "[ . 1 . 2]" 3
14 1 17 DG Q2' 1 17 DG H8 . 3.410 5.000 1.870 1.836 1.908 1.574 13 20 [*-**********+*******] 3
15 1 7 DT Q2' 1 8 DC H6 . 2.675 3.324 2.134 2.093 2.206 0.582 10 18 "[*********+****.* -**]" 3
16 1 7 DT Q2' 1 7 DT H4' . 3.770 6.000 2.541 2.534 2.549 1.236 18 20 [*****************+*-] 3
17 1 3 DC H1' 1 3 DC Q2' . 2.309 2.953 2.053 2.020 2.081 0.289 20 0 "[ . 1 . 2]" 3
18 1 1 DC Q2' 1 1 DC H6 . 3.351 3.926 2.123 2.062 2.224 1.289 9 20 [******-*+***********] 3
19 1 1 DC H1' 1 1 DC Q2' . 2.924 3.483 2.078 2.015 2.101 0.909 3 20 [**+*****-***********] 3
20 1 1 DC Q2' 1 1 DC H4' . 3.482 4.318 2.981 2.584 3.118 0.898 7 5 "[ * . + 1 - ** 2]" 3
21 1 1 DC Q2' 1 1 DC Q5' . 3.050 5.000 2.566 2.293 3.265 0.757 12 11 "[ * .* **1*+ *- ** *]" 3
22 1 16 DT Q2' 1 16 DT H3' . 2.892 3.119 1.978 1.970 2.014 0.922 7 20 [******+********-****] 3
23 1 16 DT Q2' 1 17 DG H8 . 3.533 3.758 2.499 2.425 2.609 1.108 2 20 [*+*************-****] 3
24 1 8 DC Q2' 1 9 DT M7 . 3.025 3.788 1.984 1.941 2.085 1.084 3 20 [**+***********-*****] 3
25 1 4 DT Q2' 1 4 DT M7 . 4.000 5.363 3.562 3.542 3.595 0.458 1 0 "[ . 1 . 2]" 3
26 1 15 DG Q2' 1 16 DT M7 . 3.042 4.301 2.505 1.981 2.564 1.061 16 11 "[ * **- *1 * **+* *]" 3
27 1 1 DC Q2' 1 2 DA H4' . 4.713 6.000 3.874 3.625 3.968 1.088 13 20 [**********-*+*******] 3
28 1 15 DG H4' 1 16 DT M7 . 4.035 6.000 5.472 5.334 5.584 . 0 0 "[ . 1 . 2]" 3
29 1 3 DC Q2' 1 3 DC H5 . 4.559 5.169 3.865 3.744 4.100 0.815 4 19 [***+*-********.*****] 3
30 1 8 DC H4' 1 8 DC H6 . 4.000 4.453 4.112 4.087 4.136 . 0 0 "[ . 1 . 2]" 3
31 1 1 DC H1' 1 2 DA Q2' . 5.338 6.000 4.100 4.006 4.221 1.332 20 20 [************-******+] 3
32 1 7 DT Q2' 2 11 DA H2 . 6.000 8.000 4.998 4.826 5.087 1.174 15 20 [**-***********+*****] 3
33 1 2 DA Q2' 1 4 DT M7 . 5.263 8.000 3.480 3.271 3.579 1.992 15 20 [****-*********+*****] 3
34 1 3 DC Q4 2 15 DG H1 . 3.433 4.196 2.139 1.994 2.376 1.439 17 20 [****************+-**] 3
35 1 8 DC Q4 1 9 DT H3 . 4.000 5.000 4.198 4.164 4.243 . 0 0 "[ . 1 . 2]" 3
36 1 4 DT M7 2 13 DT H3 . 5.141 8.000 6.159 5.813 6.343 . 0 0 "[ . 1 . 2]" 3
37 1 2 DA Q2' 1 3 DC Q4 . 4.980 7.000 4.601 4.523 4.645 0.457 7 0 "[ . 1 . 2]" 3
38 1 3 DC Q4 1 4 DT M7 . 4.810 5.878 2.765 2.727 2.865 2.083 19 20 [***************-**+*] 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 360
_Distance_constraint_stats_list.Viol_count 3164
_Distance_constraint_stats_list.Viol_total 16572.535
_Distance_constraint_stats_list.Viol_max 1.383
_Distance_constraint_stats_list.Viol_rms 0.2033
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1151
_Distance_constraint_stats_list.Viol_average_violations_only 0.2619
_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 DA 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 DC 4.541 0.328 16 0 "[ . 1 . 2]"
1 4 DT 71.547 0.996 18 20 [*****************+-*]
1 5 DA 72.780 0.996 18 20 [*****************+-*]
1 6 DC 147.145 1.231 17 20 [****-***********+***]
1 7 DT 129.440 1.231 17 20 [****-***********+***]
1 8 DC 66.473 0.839 15 17 "[** ***** ***-*+****2]"
1 9 DT 22.136 0.839 15 17 "[** ***** ***-*+****2]"
1 10 DT 47.469 0.773 11 19 "[**********+****- ***]"
1 11 DT 58.673 0.773 11 19 "[**********+****- ***]"
1 12 DG 78.201 0.954 16 20 [*****-*********+****]
1 13 DT 83.160 0.954 16 20 [***********-***+****]
1 14 DA 18.712 0.673 18 20 [***************-*+**]
1 16 DT 0.000 0.000 . 0 "[ . 1 . 2]"
2 2 DA 1.139 0.466 13 0 "[ . 1 . 2]"
2 3 DC 26.524 1.383 11 20 [**********+********-]
2 4 DT 54.199 1.383 11 20 [**********+********-]
2 5 DA 53.790 0.495 8 0 "[ . 1 . 2]"
2 6 DC 52.750 0.367 13 0 "[ . 1 . 2]"
2 7 DA 55.651 0.343 15 0 "[ . 1 . 2]"
2 8 DA 25.934 0.343 15 0 "[ . 1 . 2]"
2 9 DA 39.328 0.536 15 1 "[ . 1 + 2]"
2 10 DG 32.693 0.520 15 1 "[ . 1 + 2]"
2 11 DA 18.981 0.388 20 0 "[ . 1 . 2]"
2 12 DG 69.257 1.086 10 20 [*********+*******-**]
2 13 DT 83.605 1.133 20 20 [*******************+]
2 14 DA 23.365 0.691 18 20 [*****************+*-]
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 9 DA H8 2 10 DG H8 4.877 3.605 4.877 4.957 4.905 4.998 0.121 2 0 "[ . 1 . 2]" 4
2 1 5 DA H8 1 6 DC H6 4.319 3.193 4.319 4.567 4.492 4.680 0.361 15 0 "[ . 1 . 2]" 4
3 2 5 DA H8 2 6 DC H6 4.947 3.656 4.947 4.950 4.827 4.998 0.051 12 0 "[ . 1 . 2]" 4
4 1 5 DA H1' 1 5 DA H8 4.216 3.116 4.216 3.908 3.907 3.910 . 0 0 "[ . 1 . 2]" 4
5 2 5 DA H1' 2 5 DA H8 4.058 2.999 4.058 3.907 3.905 3.910 . 0 0 "[ . 1 . 2]" 4
6 1 10 DT H1' 1 10 DT H6 4.302 3.179 4.302 3.707 3.698 3.715 . 0 0 "[ . 1 . 2]" 4
7 2 5 DA H1' 2 6 DC H6 4.373 3.232 4.373 3.599 3.445 3.746 . 0 0 "[ . 1 . 2]" 4
8 1 12 DG H1' 1 13 DT H6 4.330 3.200 4.330 2.992 2.940 3.109 0.260 12 0 "[ . 1 . 2]" 4
9 2 8 DA H2 2 9 DA H1' 5.587 4.130 5.587 3.839 3.803 3.876 0.327 12 0 "[ . 1 . 2]" 4
10 2 8 DA H1' 2 9 DA H8 4.181 3.590 4.581 4.530 4.476 4.594 0.013 16 0 "[ . 1 . 2]" 4
11 2 11 DA H2 2 12 DG H1' 4.642 3.431 4.642 3.353 3.265 3.440 0.166 15 0 "[ . 1 . 2]" 4
12 1 6 DC H1' 1 7 DT H6 4.263 3.151 4.263 4.023 3.567 4.098 . 0 0 "[ . 1 . 2]" 4
13 1 5 DA H2 1 6 DC H1' 4.752 3.512 4.752 3.677 3.473 3.914 0.039 11 0 "[ . 1 . 2]" 4
14 1 4 DT H1' 1 5 DA H8 4.179 3.089 4.179 4.151 4.053 4.242 0.063 15 0 "[ . 1 . 2]" 4
15 2 7 DA H1' 2 7 DA H2 5.463 4.038 5.463 4.492 4.481 4.502 . 0 0 "[ . 1 . 2]" 4
16 1 5 DA H1' 1 6 DC H1' 5.295 3.914 5.295 5.156 4.999 5.232 . 0 0 "[ . 1 . 2]" 4
17 2 13 DT H1' 2 13 DT H6 4.947 3.656 4.947 3.702 3.689 3.716 . 0 0 "[ . 1 . 2]" 4
18 2 4 DT H1' 2 5 DA H8 4.330 3.200 4.330 4.233 4.148 4.342 0.012 13 0 "[ . 1 . 2]" 4
19 2 4 DT H1' 2 4 DT H6 4.261 3.149 4.261 3.645 3.635 3.661 . 0 0 "[ . 1 . 2]" 4
20 1 13 DT H1' 1 13 DT H6 4.351 3.216 4.351 3.667 3.652 3.694 . 0 0 "[ . 1 . 2]" 4
21 1 8 DC H5 1 8 DC H6 3.140 2.321 3.140 2.449 2.447 2.450 . 0 0 "[ . 1 . 2]" 4
22 1 7 DT H1' 1 8 DC H5 4.068 3.007 4.068 4.242 4.222 4.267 0.199 8 0 "[ . 1 . 2]" 4
23 2 10 DG H1' 2 11 DA H8 4.171 3.083 4.171 3.496 3.361 3.636 . 0 0 "[ . 1 . 2]" 4
24 2 10 DG H1' 2 10 DG H8 4.953 3.661 4.953 3.902 3.896 3.912 . 0 0 "[ . 1 . 2]" 4
25 2 5 DA H8 2 6 DC H5 4.453 3.291 4.453 3.915 3.823 3.996 . 0 0 "[ . 1 . 2]" 4
26 2 6 DC H5 2 6 DC H6 3.262 2.411 3.262 2.454 2.452 2.456 . 0 0 "[ . 1 . 2]" 4
27 2 6 DC H1' 2 7 DA H8 4.319 3.593 4.519 4.684 4.655 4.709 0.190 2 0 "[ . 1 . 2]" 4
28 1 5 DA H8 1 6 DC H5 4.642 3.431 4.642 3.698 3.434 3.775 . 0 0 "[ . 1 . 2]" 4
29 1 5 DA H1' 1 6 DC H5 4.395 3.249 4.395 4.232 4.111 4.443 0.048 15 0 "[ . 1 . 2]" 4
30 1 5 DA H3' 1 5 DA H8 4.911 3.890 4.911 4.326 4.261 4.365 . 0 0 "[ . 1 . 2]" 4
31 1 14 DA H1' 1 14 DA H3' 3.982 2.944 3.982 3.791 3.704 3.811 . 0 0 "[ . 1 . 2]" 4
32 2 5 DA H3' 2 5 DA H8 4.055 2.997 4.055 4.205 4.138 4.242 0.187 8 0 "[ . 1 . 2]" 4
33 2 7 DA H1' 2 7 DA H3' 4.227 3.124 4.227 3.820 3.804 3.834 . 0 0 "[ . 1 . 2]" 4
34 1 12 DG H1' 1 12 DG H3' 4.317 3.191 4.317 3.764 3.760 3.768 . 0 0 "[ . 1 . 2]" 4
35 1 10 DT H1' 1 10 DT H3' 4.540 3.356 4.540 3.790 3.786 3.793 . 0 0 "[ . 1 . 2]" 4
36 2 4 DT H3' 2 5 DA H8 5.185 3.833 5.185 5.378 5.342 5.429 0.244 11 0 "[ . 1 . 2]" 4
37 2 12 DG H3' 2 12 DG H8 6.000 . 6.000 4.376 4.308 4.451 . 0 0 "[ . 1 . 2]" 4
38 1 13 DT H3' 1 13 DT H6 3.990 2.949 3.990 4.265 4.196 4.310 0.320 12 0 "[ . 1 . 2]" 4
39 2 12 DG H3' 2 13 DT H6 4.800 3.411 4.800 4.843 4.780 4.874 0.074 2 0 "[ . 1 . 2]" 4
40 1 4 DT H1' 1 4 DT H3' 4.752 3.512 4.752 3.835 3.816 3.849 . 0 0 "[ . 1 . 2]" 4
41 1 8 DC H3' 1 8 DC H6 4.161 2.875 4.161 2.715 2.687 2.733 0.188 15 0 "[ . 1 . 2]" 4
42 2 6 DC H3' 2 7 DA H8 4.757 3.516 4.757 4.954 4.903 5.003 0.246 15 0 "[ . 1 . 2]" 4
43 2 6 DC H3' 2 6 DC H6 5.000 4.000 5.000 3.759 3.705 3.833 0.295 7 0 "[ . 1 . 2]" 4
44 2 9 DA H3' 2 9 DA H8 4.921 3.637 4.921 4.235 4.183 4.281 . 0 0 "[ . 1 . 2]" 4
45 1 6 DC H3' 1 7 DT H6 5.266 3.892 5.266 4.939 4.887 5.111 . 0 0 "[ . 1 . 2]" 4
46 1 6 DC H1' 1 6 DC H3' 4.240 3.134 4.240 3.833 3.819 3.843 . 0 0 "[ . 1 . 2]" 4
47 1 5 DA H4' 1 5 DA H8 5.147 3.804 5.147 4.944 4.928 4.969 . 0 0 "[ . 1 . 2]" 4
48 2 9 DA H4' 2 9 DA H8 5.000 3.042 5.000 5.004 4.980 5.029 0.029 11 0 "[ . 1 . 2]" 4
49 2 12 DG H1' 2 12 DG H4' 3.776 2.791 3.776 2.772 2.741 2.799 0.050 15 0 "[ . 1 . 2]" 4
50 2 10 DG H1' 2 10 DG H4' 4.826 3.067 4.826 2.966 2.912 3.030 0.155 13 0 "[ . 1 . 2]" 4
51 2 7 DA H3' 2 7 DA H4' 2.713 2.005 2.713 2.907 2.890 2.927 0.214 16 0 "[ . 1 . 2]" 4
52 1 8 DC H3' 1 8 DC H4' 2.985 2.206 2.985 3.053 3.052 3.054 0.069 3 0 "[ . 1 . 2]" 4
53 2 2 DA Q5' 2 2 DA H8 4.566 3.375 4.566 4.259 3.714 4.455 . 0 0 "[ . 1 . 2]" 4
54 1 4 DT H1' 1 5 DA Q5' 3.825 2.827 4.125 2.417 2.301 2.521 0.526 10 4 "[ . + * . -*]" 4
55 2 2 DA H3' 2 2 DA Q5' 4.000 . 4.000 2.530 2.381 2.612 . 0 0 "[ . 1 . 2]" 4
56 2 2 DA H4' 2 2 DA Q5' 3.000 . 3.000 2.210 2.206 2.218 . 0 0 "[ . 1 . 2]" 4
57 2 6 DC Q5' 2 6 DC H6 5.516 4.077 6.516 4.079 3.994 4.153 0.083 2 0 "[ . 1 . 2]" 4
58 2 7 DA H4' 2 7 DA Q5' 2.955 2.184 2.955 2.204 2.203 2.206 . 0 0 "[ . 1 . 2]" 4
59 1 13 DT H1' 1 13 DT H2' 3.612 2.670 3.612 3.045 3.044 3.048 . 0 0 "[ . 1 . 2]" 4
60 1 5 DA H2'' 1 5 DA H8 3.622 2.529 3.622 3.763 3.722 3.805 0.183 17 0 "[ . 1 . 2]" 4
61 2 5 DA H2'' 2 5 DA H8 3.767 2.784 3.767 3.947 3.904 3.985 0.218 14 0 "[ . 1 . 2]" 4
62 1 5 DA H2'' 1 6 DC H5 4.533 3.351 4.533 3.617 3.192 3.680 0.159 15 0 "[ . 1 . 2]" 4
63 2 7 DA H2'' 2 7 DA H8 3.773 2.789 3.773 3.899 3.872 3.945 0.172 13 0 "[ . 1 . 2]" 4
64 2 9 DA H2'' 2 10 DG H8 4.638 2.628 4.638 2.807 2.589 2.910 0.039 15 0 "[ . 1 . 2]" 4
65 2 8 DA H1' 2 8 DA H2'' 3.469 . 3.469 2.423 2.418 2.427 . 0 0 "[ . 1 . 2]" 4
66 1 12 DG H2'' 1 12 DG H8 4.933 3.646 4.933 3.785 3.723 3.812 . 0 0 "[ . 1 . 2]" 4
67 2 14 DA H1' 2 14 DA Q2' . 3.035 3.137 2.357 2.344 2.371 0.691 18 20 [*****************+*-] 4
68 1 5 DA H2' 1 5 DA H8 3.384 2.501 3.384 2.322 2.255 2.375 0.246 15 0 "[ . 1 . 2]" 4
69 1 14 DA H1' 1 14 DA Q2' 4.078 3.014 4.078 2.347 2.341 2.376 0.673 18 20 [***************-*+**] 4
70 1 5 DA H2' 1 6 DC H5 4.601 3.401 4.601 3.808 3.195 3.903 0.206 15 0 "[ . 1 . 2]" 4
71 1 14 DA Q2' 1 14 DA H4' 4.000 2.710 4.000 3.464 3.447 3.489 . 0 0 "[ . 1 . 2]" 4
72 2 12 DG H1' 2 12 DG Q2' 3.877 2.327 3.877 2.341 2.334 2.345 . 0 0 "[ . 1 . 2]" 4
73 2 5 DA H2' 2 5 DA H8 3.839 2.238 3.839 2.475 2.428 2.510 . 0 0 "[ . 1 . 2]" 4
74 2 7 DA H2' 2 7 DA H8 3.448 2.548 3.448 2.463 2.444 2.499 0.104 1 0 "[ . 1 . 2]" 4
75 2 5 DA H2' 2 6 DC H6 5.061 3.741 5.061 3.553 3.491 3.595 0.250 16 0 "[ . 1 . 2]" 4
76 2 7 DA H1' 2 7 DA H2' 4.582 2.386 4.582 3.043 3.039 3.047 . 0 0 "[ . 1 . 2]" 4
77 2 10 DG H1' 2 10 DG H2'' 3.839 . 3.839 2.440 2.438 2.441 . 0 0 "[ . 1 . 2]" 4
78 2 5 DA H2' 2 6 DC H5 4.973 3.676 4.973 3.770 3.685 3.817 . 0 0 "[ . 1 . 2]" 4
79 2 10 DG H2'' 2 10 DG H4' 4.540 3.356 4.540 3.983 3.952 4.010 . 0 0 "[ . 1 . 2]" 4
80 2 8 DA H2' 2 8 DA H8 3.556 2.629 3.556 2.503 2.461 2.568 0.168 6 0 "[ . 1 . 2]" 4
81 1 10 DT Q2' 1 10 DT H6 . 2.545 3.407 2.365 2.318 2.419 0.227 11 0 "[ . 1 . 2]" 4
82 1 12 DG H1' 1 12 DG H2' 5.747 2.248 5.747 3.052 3.050 3.053 . 0 0 "[ . 1 . 2]" 4
83 2 8 DA H1' 2 8 DA H2' 3.993 2.951 3.993 3.030 3.026 3.033 . 0 0 "[ . 1 . 2]" 4
84 1 6 DC Q2' 1 7 DT H6 3.636 2.851 3.636 2.351 2.333 2.376 0.518 11 12 "[ * -* ***+***.** 2]" 4
85 1 7 DT Q2' 1 8 DC H5 3.991 3.046 3.991 2.767 2.744 2.788 0.302 2 0 "[ . 1 . 2]" 4
86 1 8 DC Q2' 1 8 DC H3' . 2.444 3.108 2.295 2.293 2.299 0.151 20 0 "[ . 1 . 2]" 4
87 2 9 DA H2' 2 9 DA H8 4.381 2.200 4.381 2.161 2.134 2.182 0.066 11 0 "[ . 1 . 2]" 4
88 1 13 DT H2'' 1 13 DT Q5' 3.894 2.878 4.894 4.472 4.461 4.483 . 0 0 "[ . 1 . 2]" 4
89 1 4 DT Q2' 1 5 DA H8 3.942 3.193 3.942 2.485 2.455 2.509 0.738 15 20 [**-***********+*****] 4
90 2 4 DT Q2' 2 5 DA H8 4.003 3.185 4.003 2.731 2.690 2.772 0.495 8 0 "[ . 1 . 2]" 4
91 1 13 DT H2'' 1 13 DT H6 4.502 3.327 4.502 3.928 3.826 3.986 . 0 0 "[ . 1 . 2]" 4
92 1 6 DC H1' 1 6 DC Q2' 3.388 2.821 3.388 2.343 2.337 2.348 0.484 17 0 "[ . 1 . 2]" 4
93 1 4 DT H1' 1 4 DT Q2' 3.375 2.755 3.375 2.338 2.331 2.344 0.424 3 0 "[ . 1 . 2]" 4
94 1 13 DT H1' 1 13 DT H2'' 3.284 . 3.284 2.445 2.443 2.448 . 0 0 "[ . 1 . 2]" 4
95 1 6 DC Q2' 1 6 DC H3' 3.000 2.500 3.000 2.219 2.215 2.233 0.285 17 0 "[ . 1 . 2]" 4
96 1 6 DC Q2' 1 6 DC H4' . 3.837 3.933 3.442 3.426 3.480 0.411 17 0 "[ . 1 . 2]" 4
97 2 10 DG H1' 2 10 DG H2' 3.000 . 3.000 3.046 3.043 3.047 0.047 5 0 "[ . 1 . 2]" 4
98 2 10 DG H2' 2 10 DG H8 3.931 2.206 3.931 2.133 2.101 2.227 0.105 5 0 "[ . 1 . 2]" 4
99 2 12 DG Q2' 2 12 DG Q5' 3.566 2.636 4.566 3.697 3.660 3.737 . 0 0 "[ . 1 . 2]" 4
100 2 10 DG H2'' 2 11 DA H8 3.352 2.478 3.352 2.454 2.349 2.512 0.129 15 0 "[ . 1 . 2]" 4
101 2 6 DC H2'' 2 7 DA H8 4.364 3.026 4.364 2.802 2.773 2.845 0.253 6 0 "[ . 1 . 2]" 4
102 2 9 DA H2' 2 10 DG H8 4.335 3.204 4.335 4.016 3.938 4.078 . 0 0 "[ . 1 . 2]" 4
103 2 6 DC H2'' 2 6 DC H6 4.029 2.978 4.029 3.817 3.772 3.860 . 0 0 "[ . 1 . 2]" 4
104 1 11 DT H1' 1 11 DT H2' 4.299 2.800 4.299 3.049 3.048 3.051 . 0 0 "[ . 1 . 2]" 4
105 2 6 DC H1' 2 6 DC H2'' 3.422 . 3.422 2.386 2.378 2.399 . 0 0 "[ . 1 . 2]" 4
106 2 6 DC H2'' 2 6 DC H3' 3.492 2.581 3.492 2.825 2.801 2.840 . 0 0 "[ . 1 . 2]" 4
107 1 10 DT H1' 1 10 DT Q2' 3.742 2.766 3.742 2.351 2.347 2.352 0.419 15 0 "[ . 1 . 2]" 4
108 1 9 DT Q2' 1 10 DT Q2' 4.000 3.000 4.000 3.364 3.270 3.524 . 0 0 "[ . 1 . 2]" 4
109 2 4 DT H1' 2 4 DT Q2' 3.348 2.475 3.348 2.344 2.338 2.349 0.137 17 0 "[ . 1 . 2]" 4
110 1 13 DT H2' 1 13 DT H6 3.646 2.695 3.646 2.501 2.370 2.579 0.325 17 0 "[ . 1 . 2]" 4
111 2 13 DT Q2' 2 13 DT H6 3.801 2.810 3.801 2.612 2.522 2.693 0.288 10 0 "[ . 1 . 2]" 4
112 2 6 DC H2' 2 6 DC H5 4.595 2.657 4.595 4.348 4.322 4.374 . 0 0 "[ . 1 . 2]" 4
113 2 6 DC H2' 2 6 DC H3' 3.621 . 3.621 2.292 2.284 2.303 . 0 0 "[ . 1 . 2]" 4
114 2 6 DC H2' 2 7 DA H8 4.370 3.230 4.370 3.262 3.166 3.394 0.064 16 0 "[ . 1 . 2]" 4
115 2 6 DC H2' 2 7 DA Q5' 5.000 4.000 5.000 3.852 3.810 3.895 0.190 14 0 "[ . 1 . 2]" 4
116 2 8 DA H2 2 8 DA H2' 7.000 5.000 7.000 6.485 6.420 6.528 . 0 0 "[ . 1 . 2]" 4
117 1 11 DT H6 1 11 DT M7 3.816 2.820 4.816 2.392 2.391 2.394 0.429 13 0 "[ . 1 . 2]" 4
118 1 10 DT H1' 1 11 DT M7 4.826 3.567 5.826 3.549 3.316 3.675 0.251 15 0 "[ . 1 . 2]" 4
119 1 8 DC H6 1 9 DT M7 4.147 3.065 5.147 3.268 2.932 3.500 0.133 15 0 "[ . 1 . 2]" 4
120 1 8 DC H5 1 9 DT M7 4.588 3.391 5.588 3.491 3.141 3.709 0.250 15 0 "[ . 1 . 2]" 4
121 1 10 DT H3' 1 10 DT M7 7.000 5.000 8.000 5.744 5.719 5.779 . 0 0 "[ . 1 . 2]" 4
122 1 8 DC H3' 1 9 DT M7 4.734 3.499 5.734 2.866 2.660 3.131 0.839 15 17 "[** ***** ***-*+****2]" 4
123 1 7 DT H6 1 7 DT M7 3.991 2.950 4.991 2.382 2.381 2.383 0.569 1 20 [+*****************-*] 4
124 1 6 DC H1' 1 7 DT M7 5.051 3.733 6.051 4.300 3.714 4.364 0.019 15 0 "[ . 1 . 2]" 4
125 1 7 DT M7 1 8 DC H5 5.043 3.727 6.043 4.502 4.256 4.731 . 0 0 "[ . 1 . 2]" 4
126 1 6 DC H5 1 7 DT M7 4.470 3.304 5.470 3.327 2.876 3.411 0.428 15 0 "[ . 1 . 2]" 4
127 1 6 DC H3' 1 7 DT M7 4.353 3.218 5.353 4.338 4.308 4.413 . 0 0 "[ . 1 . 2]" 4
128 1 6 DC Q2' 1 7 DT M7 4.843 3.000 4.944 2.296 2.245 2.318 0.755 15 20 [*****-********+*****] 4
129 1 13 DT H6 1 13 DT M7 3.944 2.915 4.944 2.387 2.383 2.390 0.532 17 20 [*-**************+***] 4
130 1 12 DG H1' 1 13 DT M7 4.512 3.335 5.512 3.472 3.418 3.564 . 0 0 "[ . 1 . 2]" 4
131 1 12 DG H2'' 1 13 DT M7 4.693 2.469 5.693 2.520 2.439 2.595 0.030 7 0 "[ . 1 . 2]" 4
132 1 12 DG H2' 1 13 DT M7 5.056 2.737 6.056 2.631 2.552 2.698 0.185 7 0 "[ . 1 . 2]" 4
133 2 12 DG Q2' 2 13 DT M7 4.837 2.575 5.786 2.411 2.373 2.480 0.202 13 0 "[ . 1 . 2]" 4
134 1 13 DT H2' 1 13 DT M7 4.538 3.354 5.538 4.060 3.982 4.104 . 0 0 "[ . 1 . 2]" 4
135 2 12 DG H8 2 13 DT M7 4.482 3.313 5.482 2.265 2.227 2.392 1.086 10 20 [*********+****-*****] 4
136 2 13 DT H6 2 13 DT M7 4.141 3.060 5.141 2.382 2.380 2.385 0.680 13 20 [************+*-*****] 4
137 2 12 DG H1' 2 13 DT M7 5.004 3.698 6.004 4.402 4.311 4.518 . 0 0 "[ . 1 . 2]" 4
138 2 13 DT H3' 2 13 DT M7 4.846 3.582 5.846 4.995 4.916 5.052 . 0 0 "[ . 1 . 2]" 4
139 1 10 DT H6 1 11 DT M7 3.805 2.812 4.805 2.184 2.039 2.323 0.773 11 19 "[**********+****- ***]" 4
140 1 10 DT H6 1 10 DT M7 3.795 2.805 4.795 2.389 2.387 2.390 0.418 4 0 "[ . 1 . 2]" 4
141 1 11 DT H3' 1 12 DG H8 5.523 4.082 5.523 5.423 5.387 5.452 . 0 0 "[ . 1 . 2]" 4
142 2 5 DA H2 2 6 DC H4' 6.000 4.938 6.000 5.515 5.466 5.594 . 0 0 "[ . 1 . 2]" 4
143 1 6 DC H3' 1 6 DC H6 5.000 4.000 5.000 4.319 3.990 4.389 0.010 15 0 "[ . 1 . 2]" 4
144 2 7 DA H3' 2 7 DA H8 4.231 3.128 4.231 4.393 4.330 4.448 0.217 6 0 "[ . 1 . 2]" 4
145 1 16 DT Q5' 1 16 DT H6 4.690 3.467 5.690 3.810 3.597 3.901 . 0 0 "[ . 1 . 2]" 4
146 1 6 DC H5 1 6 DC H6 3.060 2.262 3.060 2.443 2.441 2.452 . 0 0 "[ . 1 . 2]" 4
147 1 5 DA H1' 1 6 DC H6 3.991 2.950 3.991 2.763 2.699 3.392 0.251 4 0 "[ . 1 . 2]" 4
148 2 11 DA H1' 2 11 DA H8 4.672 3.453 4.672 3.896 3.890 3.899 . 0 0 "[ . 1 . 2]" 4
149 2 9 DA H1' 2 9 DA H8 4.234 3.129 4.234 3.905 3.902 3.908 . 0 0 "[ . 1 . 2]" 4
150 2 8 DA H2 2 9 DA H2 5.245 3.876 5.245 3.800 3.762 3.830 0.114 3 0 "[ . 1 . 2]" 4
151 1 13 DT H1' 1 13 DT H3' 4.446 3.286 4.446 3.824 3.816 3.828 . 0 0 "[ . 1 . 2]" 4
152 1 11 DT H1' 1 11 DT H3' 4.000 3.000 4.000 3.778 3.774 3.782 . 0 0 "[ . 1 . 2]" 4
153 2 14 DA H1' 2 14 DA H3' 4.124 3.048 4.124 3.756 3.718 3.789 . 0 0 "[ . 1 . 2]" 4
154 2 11 DA H2'' 2 11 DA H8 4.280 3.163 4.280 3.877 3.788 3.987 . 0 0 "[ . 1 . 2]" 4
155 1 13 DT H1' 2 5 DA H2 4.634 3.425 4.634 4.934 4.888 4.960 0.326 11 0 "[ . 1 . 2]" 4
156 2 12 DG H8 2 13 DT H6 5.038 3.724 5.038 4.217 4.086 4.458 . 0 0 "[ . 1 . 2]" 4
157 2 7 DA H1' 2 7 DA H8 4.082 3.017 4.082 3.908 3.904 3.910 . 0 0 "[ . 1 . 2]" 4
158 1 7 DT H6 1 8 DC H5 4.516 3.338 4.516 4.282 4.061 4.481 . 0 0 "[ . 1 . 2]" 4
159 2 9 DA H1' 2 10 DG H8 4.443 3.284 4.443 4.128 3.706 4.347 . 0 0 "[ . 1 . 2]" 4
160 2 12 DG H1' 2 12 DG H8 4.254 3.144 4.254 3.908 3.900 3.912 . 0 0 "[ . 1 . 2]" 4
161 2 4 DT H6 2 5 DA H8 5.000 4.000 5.000 5.161 5.064 5.229 0.229 10 0 "[ . 1 . 2]" 4
162 2 13 DT M7 2 14 DA H8 8.000 5.000 9.000 5.001 4.487 5.426 0.513 20 1 "[ . 1 . +]" 4
163 2 11 DA H8 2 13 DT M7 8.000 6.000 9.000 5.975 5.612 6.216 0.388 20 0 "[ . 1 . 2]" 4
164 2 7 DA Q5' 2 7 DA H8 5.061 4.117 5.061 4.258 4.228 4.305 . 0 0 "[ . 1 . 2]" 4
165 2 7 DA H4' 2 7 DA H8 5.202 3.845 5.202 4.885 4.864 4.899 . 0 0 "[ . 1 . 2]" 4
166 2 8 DA H4' 2 8 DA H8 5.307 3.922 5.307 4.837 4.822 4.847 . 0 0 "[ . 1 . 2]" 4
167 2 5 DA Q5' 2 5 DA H8 6.000 . 6.000 4.463 4.429 4.515 . 0 0 "[ . 1 . 2]" 4
168 2 5 DA H4' 2 5 DA H8 5.189 3.835 5.189 4.901 4.890 4.926 . 0 0 "[ . 1 . 2]" 4
169 1 8 DC H5 2 11 DA H2 6.000 4.996 6.000 5.812 5.402 6.035 0.035 13 0 "[ . 1 . 2]" 4
170 2 9 DA H2 2 10 DG H1' 6.000 4.768 6.000 4.493 4.438 4.544 0.330 2 0 "[ . 1 . 2]" 4
171 2 11 DA H4' 2 12 DG H8 7.000 5.000 7.000 6.346 6.311 6.369 . 0 0 "[ . 1 . 2]" 4
172 1 5 DA H2 2 14 DA H1' 6.000 5.183 6.000 4.980 4.797 5.320 0.386 3 0 "[ . 1 . 2]" 4
173 2 6 DC H6 2 7 DA H8 5.630 4.161 5.630 4.933 4.709 5.091 . 0 0 "[ . 1 . 2]" 4
174 2 10 DG H2' 2 10 DG H4' 4.000 3.000 4.000 3.833 3.829 3.838 . 0 0 "[ . 1 . 2]" 4
175 2 12 DG H4' 2 13 DT M7 6.000 4.806 7.000 5.724 5.680 5.785 . 0 0 "[ . 1 . 2]" 4
176 2 7 DA H2'' 2 7 DA H4' 4.282 3.165 4.282 3.907 3.858 3.945 . 0 0 "[ . 1 . 2]" 4
177 2 5 DA H2'' 2 6 DC H5 4.024 2.975 4.024 3.768 3.607 3.900 . 0 0 "[ . 1 . 2]" 4
178 1 10 DT H3' 1 11 DT M7 4.212 3.113 5.212 4.261 4.228 4.295 . 0 0 "[ . 1 . 2]" 4
179 1 2 DA Q2' 1 2 DA Q5' 4.289 3.170 4.289 3.584 3.505 3.651 . 0 0 "[ . 1 . 2]" 4
180 2 3 DC Q2' 2 4 DT Q5' 5.903 4.363 6.903 3.094 2.980 3.189 1.383 11 20 [**********+********-] 4
181 1 6 DC Q2' 1 7 DT Q5' 5.495 4.062 6.495 2.894 2.831 3.353 1.231 17 20 [**************-*+***] 4
182 2 4 DT Q2' 2 4 DT Q5' 5.178 3.827 6.178 3.653 3.613 3.694 0.214 3 0 "[ . 1 . 2]" 4
183 1 11 DT H2' 1 11 DT Q5' 4.619 3.414 5.619 3.682 3.638 3.710 . 0 0 "[ . 1 . 2]" 4
184 2 5 DA H3' 2 6 DC H5 6.000 5.000 6.000 5.984 5.884 6.043 0.043 13 0 "[ . 1 . 2]" 4
185 1 7 DT H3' 1 8 DC H5 5.233 3.868 5.233 5.360 5.333 5.398 0.165 12 0 "[ . 1 . 2]" 4
186 1 7 DT H4' 1 8 DC H5 7.000 5.490 7.000 6.462 6.434 6.549 . 0 0 "[ . 1 . 2]" 4
187 2 6 DC H3' 2 6 DC H5 6.000 4.000 6.000 6.152 6.103 6.221 0.221 2 0 "[ . 1 . 2]" 4
188 2 6 DC H1' 2 6 DC H3' 3.996 2.953 3.996 3.872 3.865 3.877 . 0 0 "[ . 1 . 2]" 4
189 1 6 DC H3' 1 6 DC H5 7.000 5.000 7.000 6.515 6.385 6.563 . 0 0 "[ . 1 . 2]" 4
190 1 6 DC H1' 1 6 DC H5 5.134 3.795 5.134 5.404 5.397 5.444 0.310 15 0 "[ . 1 . 2]" 4
191 2 6 DC H1' 2 7 DA H1' 5.942 4.392 5.942 5.268 5.197 5.309 . 0 0 "[ . 1 . 2]" 4
192 2 5 DA H1' 2 6 DC H5 5.038 3.724 5.038 4.522 4.336 4.688 . 0 0 "[ . 1 . 2]" 4
193 1 13 DT H1' 1 14 DA H4' 5.833 4.311 5.833 4.368 4.252 4.967 0.059 8 0 "[ . 1 . 2]" 4
194 1 4 DT H1' 1 5 DA H4' 6.000 4.610 6.000 4.368 4.287 4.456 0.323 12 0 "[ . 1 . 2]" 4
195 2 7 DA H1' 2 7 DA H4' 4.016 3.007 4.016 2.887 2.837 2.923 0.170 16 0 "[ . 1 . 2]" 4
196 2 11 DA H1' 2 12 DG H1' 5.729 4.234 5.729 5.156 4.999 5.310 . 0 0 "[ . 1 . 2]" 4
197 2 11 DA H4' 2 11 DA H8 5.000 3.293 5.000 4.820 4.781 4.853 . 0 0 "[ . 1 . 2]" 4
198 2 9 DA Q5' 2 9 DA H8 4.512 3.335 5.512 4.451 4.394 4.488 . 0 0 "[ . 1 . 2]" 4
199 1 13 DT H4' 1 13 DT H6 4.677 3.457 4.677 4.330 4.289 4.416 . 0 0 "[ . 1 . 2]" 4
200 1 8 DC Q5' 1 8 DC H6 5.000 4.000 6.000 3.530 3.479 3.578 0.521 17 1 "[ . 1 . + 2]" 4
201 1 10 DT Q5' 1 10 DT H6 5.000 4.000 6.000 3.849 3.784 3.909 0.216 17 0 "[ . 1 . 2]" 4
202 2 5 DA H2 2 6 DC Q5' 5.886 4.350 6.886 5.820 5.775 5.946 . 0 0 "[ . 1 . 2]" 4
203 1 11 DT Q5' 2 9 DA H2 4.924 3.639 5.924 4.955 4.824 4.990 . 0 0 "[ . 1 . 2]" 4
204 2 13 DT H1' 2 13 DT M7 6.000 4.867 7.000 5.168 5.156 5.180 . 0 0 "[ . 1 . 2]" 4
205 2 4 DT H1' 2 4 DT M7 7.000 5.334 8.000 5.139 5.130 5.147 0.204 15 0 "[ . 1 . 2]" 4
206 1 13 DT H1' 1 13 DT M7 6.000 4.705 7.000 5.158 5.149 5.173 . 0 0 "[ . 1 . 2]" 4
207 1 4 DT H1' 1 4 DT M7 6.000 5.614 7.000 5.178 5.163 5.188 0.451 16 0 "[ . 1 . 2]" 4
208 1 11 DT H1' 1 11 DT M7 6.000 4.000 7.000 5.166 5.157 5.174 . 0 0 "[ . 1 . 2]" 4
209 2 11 DA H1' 2 13 DT M7 6.000 5.260 7.000 5.684 5.627 5.733 . 0 0 "[ . 1 . 2]" 4
210 1 5 DA H1' 1 7 DT M7 6.000 4.970 7.000 5.670 5.502 5.712 . 0 0 "[ . 1 . 2]" 4
211 2 5 DA H1' 2 6 DC H2' 5.377 3.974 5.377 5.367 5.262 5.431 0.054 14 0 "[ . 1 . 2]" 4
212 1 7 DT H1' 1 7 DT M7 5.763 4.259 6.763 5.186 5.183 5.189 . 0 0 "[ . 1 . 2]" 4
213 1 12 DG H3' 1 13 DT M7 4.858 3.591 5.858 4.442 4.365 4.536 . 0 0 "[ . 1 . 2]" 4
214 1 10 DT Q2' 1 10 DT H3' 2.791 2.063 2.791 2.235 2.230 2.239 . 0 0 "[ . 1 . 2]" 4
215 1 12 DG H1' 1 13 DT H2' 5.000 4.000 5.000 4.799 4.760 4.833 . 0 0 "[ . 1 . 2]" 4
216 1 12 DG H1' 1 12 DG H2'' 3.625 . 3.625 2.455 2.451 2.457 . 0 0 "[ . 1 . 2]" 4
217 2 12 DG Q2' 2 12 DG H8 4.104 3.034 4.104 2.494 2.423 2.599 0.611 13 16 "[* *** ***** +*.**-**]" 4
218 1 5 DA H1' 1 6 DC Q2' 6.000 4.473 6.000 4.818 4.618 4.865 . 0 0 "[ . 1 . 2]" 4
219 1 11 DT H1' 1 12 DG H8 3.255 2.406 3.255 3.461 3.423 3.539 0.284 17 0 "[ . 1 . 2]" 4
220 1 14 DA H2 2 4 DT H1' 6.000 4.461 6.000 5.125 5.037 5.350 . 0 0 "[ . 1 . 2]" 4
221 1 9 DT H3' 1 10 DT H6 5.000 4.000 5.000 4.665 4.558 4.836 . 0 0 "[ . 1 . 2]" 4
222 1 12 DG H4' 2 8 DA H2 8.000 6.000 8.000 6.357 5.962 6.857 0.038 18 0 "[ . 1 . 2]" 4
223 2 8 DA H2 2 9 DA Q5' 6.000 5.345 7.000 5.157 5.055 5.240 0.290 11 0 "[ . 1 . 2]" 4
224 2 7 DA H2 2 8 DA H4' 6.000 5.897 6.000 5.658 5.554 5.740 0.343 15 0 "[ . 1 . 2]" 4
225 1 14 DA H1' 1 14 DA H2 5.000 4.000 5.000 4.467 4.454 4.498 . 0 0 "[ . 1 . 2]" 4
226 2 5 DA H3' 2 6 DC H6 4.820 3.563 4.820 5.157 5.109 5.187 0.367 13 0 "[ . 1 . 2]" 4
227 1 5 DA H8 1 7 DT M7 8.000 5.482 8.000 6.085 5.752 6.188 . 0 0 "[ . 1 . 2]" 4
228 1 4 DT M7 1 5 DA H8 7.000 5.984 7.000 5.256 4.988 5.500 0.996 18 19 [*******-******.**+**] 4
229 2 4 DT M7 2 5 DA H8 7.000 5.000 7.000 5.318 5.185 5.420 . 0 0 "[ . 1 . 2]" 4
230 2 7 DA H4' 2 8 DA H8 6.000 5.561 6.000 6.208 6.180 6.234 0.234 17 0 "[ . 1 . 2]" 4
231 1 4 DT H3' 1 5 DA H8 5.000 4.000 5.000 5.061 4.998 5.096 0.096 4 0 "[ . 1 . 2]" 4
232 1 10 DT H3' 2 9 DA H2 8.000 5.000 8.000 7.397 7.227 7.535 . 0 0 "[ . 1 . 2]" 4
233 2 5 DA H2 2 6 DC H1' 5.000 4.000 5.000 3.717 3.664 3.758 0.336 6 0 "[ . 1 . 2]" 4
234 2 9 DA H1' 2 9 DA H2 6.000 4.500 6.000 4.535 4.528 4.539 . 0 0 "[ . 1 . 2]" 4
235 1 4 DT H6 1 5 DA H8 4.600 3.800 4.600 4.867 4.679 5.003 0.403 15 0 "[ . 1 . 2]" 4
236 1 4 DT Q5' 1 4 DT H6 4.322 3.194 5.322 3.773 3.709 3.847 . 0 0 "[ . 1 . 2]" 4
237 1 6 DC H4' 1 6 DC H6 4.351 3.216 4.351 4.366 4.344 4.579 0.228 15 0 "[ . 1 . 2]" 4
238 2 7 DA H1' 2 8 DA H8 3.863 2.855 3.863 3.884 3.831 3.929 0.066 13 0 "[ . 1 . 2]" 4
239 2 8 DA H1' 2 8 DA H8 3.878 2.867 3.878 3.913 3.907 3.916 0.038 6 0 "[ . 1 . 2]" 4
240 2 10 DG H1' 2 10 DG H3' 4.788 3.539 4.788 3.783 3.778 3.791 . 0 0 "[ . 1 . 2]" 4
241 1 7 DT H3' 1 7 DT M7 6.000 5.911 7.000 5.488 5.452 5.576 0.459 4 0 "[ . 1 . 2]" 4
242 1 7 DT H1' 1 7 DT H3' 4.000 2.591 4.000 3.845 3.829 3.850 . 0 0 "[ . 1 . 2]" 4
243 1 10 DT H1' 1 10 DT M7 6.000 4.557 7.000 5.184 5.180 5.188 . 0 0 "[ . 1 . 2]" 4
244 1 11 DT H1' 1 11 DT H6 3.393 2.508 3.393 3.680 3.667 3.691 0.298 7 0 "[ . 1 . 2]" 4
245 1 11 DT H1' 1 12 DG H5'' 4.044 2.841 4.044 4.260 4.228 4.305 0.261 16 0 "[ . 1 . 2]" 4
246 1 11 DT H1' 1 11 DT Q5' 6.000 . 7.000 4.209 4.203 4.221 . 0 0 "[ . 1 . 2]" 4
247 1 11 DT H3' 1 11 DT H6 4.139 3.060 4.139 4.361 4.310 4.397 0.258 2 0 "[ . 1 . 2]" 4
248 2 13 DT Q2' 2 13 DT M7 6.000 5.063 6.550 4.003 3.930 4.077 1.133 20 20 [**********-********+] 4
249 1 12 DG H8 1 13 DT M7 4.772 3.527 5.772 2.626 2.573 2.672 0.954 16 20 [***********-***+****] 4
250 1 12 DG H2' 1 12 DG H8 2.996 2.215 2.996 2.392 2.338 2.423 . 0 0 "[ . 1 . 2]" 4
251 2 8 DA H2' 2 8 DA H3' 3.498 . 3.498 2.361 2.339 2.378 . 0 0 "[ . 1 . 2]" 4
252 2 9 DA H1' 2 9 DA H3' 4.000 3.549 4.000 3.822 3.812 3.835 . 0 0 "[ . 1 . 2]" 4
253 1 12 DG H4' 1 13 DT M7 5.390 3.984 6.390 5.410 5.357 5.464 . 0 0 "[ . 1 . 2]" 4
254 1 13 DT Q5' 1 13 DT M7 6.000 5.156 8.000 4.688 4.654 4.757 0.502 14 2 "[ . 1 - +. 2]" 4
255 2 11 DA H2' 2 11 DA H4' 5.000 3.463 5.000 3.840 3.837 3.843 . 0 0 "[ . 1 . 2]" 4
256 1 12 DG H2' 1 13 DT Q5' 5.698 4.212 6.698 4.671 4.582 4.777 . 0 0 "[ . 1 . 2]" 4
257 1 14 DA H1' 1 14 DA Q5' 5.016 3.707 5.016 4.198 4.182 4.215 . 0 0 "[ . 1 . 2]" 4
258 2 3 DC H1' 2 4 DT H1' 5.865 4.335 5.865 5.199 4.923 5.378 . 0 0 "[ . 1 . 2]" 4
259 1 3 DC H1' 1 4 DT H1' 5.000 4.000 5.000 5.227 5.176 5.328 0.328 16 0 "[ . 1 . 2]" 4
260 1 5 DA H1' 1 5 DA H2' 3.841 2.839 3.841 3.040 3.037 3.042 . 0 0 "[ . 1 . 2]" 4
261 2 7 DA H3' 2 7 DA Q5' 3.678 2.718 3.678 2.495 2.475 2.525 0.243 11 0 "[ . 1 . 2]" 4
262 2 8 DA H1' 2 8 DA H2 5.952 4.399 5.952 4.500 4.492 4.514 . 0 0 "[ . 1 . 2]" 4
263 2 10 DG H2'' 2 10 DG H8 3.664 2.708 3.664 3.491 3.432 3.632 . 0 0 "[ . 1 . 2]" 4
264 2 6 DC H1' 2 6 DC H6 3.700 2.427 3.700 3.719 3.715 3.723 0.023 16 0 "[ . 1 . 2]" 4
265 1 5 DA H2'' 1 6 DC H4' 5.410 3.999 5.410 5.233 5.083 5.319 . 0 0 "[ . 1 . 2]" 4
266 1 11 DT H2' 1 11 DT H6 3.427 . 3.427 2.567 2.485 2.636 . 0 0 "[ . 1 . 2]" 4
267 2 9 DA H1' 2 9 DA H2' 3.029 2.239 3.029 3.039 3.035 3.042 0.013 15 0 "[ . 1 . 2]" 4
268 1 11 DT H1' 1 11 DT H2'' 2.865 2.118 2.865 2.450 2.449 2.453 . 0 0 "[ . 1 . 2]" 4
269 2 9 DA H1' 2 10 DG H2'' 6.000 4.891 6.000 6.204 6.157 6.261 0.261 13 0 "[ . 1 . 2]" 4
270 2 13 DT H1' 2 13 DT Q2' 3.586 2.651 3.586 2.250 2.245 2.259 0.406 8 0 "[ . 1 . 2]" 4
271 1 9 DT H1' 1 11 DT M7 5.056 3.737 6.056 4.919 4.864 4.984 . 0 0 "[ . 1 . 2]" 4
272 1 5 DA H4' 1 6 DC H6 6.000 5.000 6.000 5.457 5.367 5.757 . 0 0 "[ . 1 . 2]" 4
273 1 7 DT H3' 1 8 DC H6 4.685 3.389 4.685 4.895 4.871 4.934 0.249 17 0 "[ . 1 . 2]" 4
274 1 7 DT Q2' 1 7 DT M7 4.387 3.795 5.387 3.807 3.790 3.829 0.005 7 0 "[ . 1 . 2]" 4
275 1 7 DT Q5' 1 7 DT M7 6.000 5.244 8.000 5.166 5.015 5.198 0.229 15 0 "[ . 1 . 2]" 4
276 1 9 DT Q2' 1 11 DT M7 4.432 3.276 5.432 3.574 3.472 3.775 . 0 0 "[ . 1 . 2]" 4
277 1 11 DT H2' 1 12 DG H8 5.530 4.088 5.530 3.973 3.925 4.006 0.163 5 0 "[ . 1 . 2]" 4
278 1 12 DG H8 1 13 DT H6 6.000 4.576 6.000 4.856 4.759 4.923 . 0 0 "[ . 1 . 2]" 4
279 1 10 DT Q2' 2 9 DA H2 8.000 6.000 8.000 5.611 5.464 5.720 0.536 15 1 "[ . 1 + 2]" 4
280 2 7 DA H2 2 8 DA H2' 6.000 4.958 6.000 6.102 6.057 6.152 0.152 16 0 "[ . 1 . 2]" 4
281 1 12 DG H2' 1 13 DT H6 5.380 3.977 5.380 3.848 3.792 3.914 0.185 18 0 "[ . 1 . 2]" 4
282 1 11 DT H2'' 1 12 DG H8 5.009 3.000 5.009 2.705 2.673 2.729 0.327 18 0 "[ . 1 . 2]" 4
283 2 5 DA H2 2 5 DA H2' 7.000 4.316 7.000 6.518 6.481 6.565 . 0 0 "[ . 1 . 2]" 4
284 2 11 DA H1' 2 11 DA H3' 4.009 2.963 4.009 3.826 3.820 3.833 . 0 0 "[ . 1 . 2]" 4
285 2 11 DA H2'' 2 12 DG H8 5.000 3.000 5.000 2.719 2.686 2.759 0.314 20 0 "[ . 1 . 2]" 4
286 1 10 DT H6 1 11 DT H6 5.000 4.000 5.000 4.348 4.195 4.516 . 0 0 "[ . 1 . 2]" 4
287 1 6 DC H3' 1 6 DC Q5' 4.000 3.000 5.000 2.524 2.495 2.542 0.505 15 1 "[ . 1 + 2]" 4
288 1 6 DC H1' 1 6 DC H6 4.482 3.313 4.482 3.653 3.640 3.723 . 0 0 "[ . 1 . 2]" 4
289 1 12 DG H1' 2 7 DA H2 6.000 4.707 6.000 4.523 4.426 4.581 0.281 18 0 "[ . 1 . 2]" 4
290 2 10 DG H2' 2 11 DA H8 3.691 2.728 3.691 3.573 3.450 3.708 0.017 13 0 "[ . 1 . 2]" 4
291 2 11 DA H5'' 2 11 DA H8 4.886 3.463 4.886 5.007 4.963 5.041 0.155 8 0 "[ . 1 . 2]" 4
292 2 12 DG H1' 2 12 DG Q5' 5.598 4.138 6.598 4.160 4.148 4.169 . 0 0 "[ . 1 . 2]" 4
293 1 9 DT H3 1 10 DT H3 3.975 3.253 3.975 3.574 3.479 3.647 . 0 0 "[ . 1 . 2]" 4
294 1 7 DT H3 2 12 DG H1 4.058 3.320 4.058 4.054 3.615 4.160 0.102 12 0 "[ . 1 . 2]" 4
295 1 10 DT H3 1 11 DT H3 3.767 3.082 3.767 3.893 3.835 3.946 0.179 20 0 "[ . 1 . 2]" 4
296 2 12 DG H1 2 13 DT H3 3.935 3.220 3.935 3.239 3.179 3.393 0.041 6 0 "[ . 1 . 2]" 4
297 1 9 DT H3 2 10 DG H1 3.967 3.246 3.967 4.054 3.999 4.122 0.155 5 0 "[ . 1 . 2]" 4
298 1 7 DT H3 2 10 DG H1 4.113 3.365 4.113 3.873 3.532 4.131 0.018 15 0 "[ . 1 . 2]" 4
299 1 11 DT H3 1 12 DG H1 4.317 3.532 4.317 4.502 4.429 4.566 0.249 20 0 "[ . 1 . 2]" 4
300 1 12 DG H1 1 13 DT H3 4.315 3.531 4.315 4.429 4.318 4.486 0.171 2 0 "[ . 1 . 2]" 4
301 1 8 DC Q4 2 10 DG H1 3.891 3.344 3.891 2.896 2.824 2.946 0.520 15 1 "[ . 1 + 2]" 4
302 1 12 DG H1 2 6 DC H42 3.947 3.229 3.947 4.218 4.187 4.250 0.303 7 0 "[ . 1 . 2]" 4
303 1 6 DC Q4 2 12 DG H1 . 3.174 3.845 2.886 2.744 2.923 0.430 15 0 "[ . 1 . 2]" 4
304 1 9 DT H3 2 11 DA H2 7.000 5.000 7.000 7.153 7.097 7.197 0.197 16 0 "[ . 1 . 2]" 4
305 1 7 DT H3 2 11 DA H2 3.087 2.526 3.087 3.143 2.601 3.295 0.208 3 0 "[ . 1 . 2]" 4
306 2 11 DA H2 2 12 DG H1 4.968 4.247 4.968 5.084 5.016 5.151 0.183 2 0 "[ . 1 . 2]" 4
307 2 10 DG H1 2 11 DA H2 3.734 3.055 3.734 3.333 3.206 3.428 . 0 0 "[ . 1 . 2]" 4
308 2 9 DA H2 2 10 DG H1 4.254 3.480 4.254 4.422 4.366 4.454 0.200 13 0 "[ . 1 . 2]" 4
309 1 9 DT H3 2 9 DA H2 3.081 2.521 3.081 2.306 2.248 2.337 0.273 3 0 "[ . 1 . 2]" 4
310 1 10 DT H3 2 9 DA H2 4.394 3.777 4.394 4.389 4.264 4.475 0.081 3 0 "[ . 1 . 2]" 4
311 1 13 DT H3 2 5 DA H2 2.802 2.293 2.802 2.132 2.064 2.253 0.229 12 0 "[ . 1 . 2]" 4
312 1 5 DA H2 2 12 DG H1 3.862 3.159 3.862 3.111 2.907 3.618 0.252 7 0 "[ . 1 . 2]" 4
313 1 12 DG H1 2 5 DA H2 4.075 3.334 4.075 4.247 4.196 4.330 0.255 13 0 "[ . 1 . 2]" 4
314 1 13 DT H3 1 14 DA H2 4.796 3.924 4.796 4.888 4.593 4.998 0.202 19 0 "[ . 1 . 2]" 4
315 1 10 DT H3 2 8 DA H2 3.014 2.466 3.014 2.940 2.764 3.053 0.039 4 0 "[ . 1 . 2]" 4
316 1 7 DT H3 1 8 DC Q4 4.868 3.983 4.868 3.642 3.487 3.783 0.496 20 0 "[ . 1 . 2]" 4
317 1 11 DT H3 2 7 DA H2 2.984 2.441 2.984 2.303 2.252 2.361 0.189 15 0 "[ . 1 . 2]" 4
318 1 12 DG H1 2 7 DA H2 3.845 3.146 3.845 4.081 3.976 4.121 0.276 1 0 "[ . 1 . 2]" 4
319 1 6 DC Q4 1 7 DT H3 4.079 3.338 4.079 2.658 2.544 3.990 0.794 10 19 [*********+****.*-***] 4
320 1 12 DG H1 2 6 DC H41 3.986 3.061 3.986 2.894 2.843 2.937 0.218 17 0 "[ . 1 . 2]" 4
321 1 8 DC H5 1 9 DT H3 8.000 6.000 8.000 6.632 6.551 6.712 . 0 0 "[ . 1 . 2]" 4
322 1 7 DT H3 1 8 DC H5 5.522 4.518 5.522 4.396 4.354 4.496 0.164 20 0 "[ . 1 . 2]" 4
323 1 8 DC H5 2 10 DG H1 5.000 4.000 5.000 5.117 5.035 5.194 0.194 15 0 "[ . 1 . 2]" 4
324 1 12 DG H1 2 6 DC H5 5.000 4.000 5.000 5.001 4.970 5.037 0.037 13 0 "[ . 1 . 2]" 4
325 1 6 DC H5 1 7 DT H3 8.000 6.000 8.000 5.970 5.901 6.531 0.099 13 0 "[ . 1 . 2]" 4
326 1 6 DC H5 2 12 DG H1 5.000 4.000 5.000 4.647 4.559 5.247 0.247 15 0 "[ . 1 . 2]" 4
327 1 4 DT H3 1 5 DA Q5' 7.000 5.000 7.000 5.753 5.643 5.878 . 0 0 "[ . 1 . 2]" 4
328 1 11 DT H3 1 11 DT M7 4.995 4.087 5.995 4.191 4.189 4.193 . 0 0 "[ . 1 . 2]" 4
329 1 11 DT M7 1 12 DG H1 8.000 6.000 9.000 7.378 7.276 7.476 . 0 0 "[ . 1 . 2]" 4
330 1 10 DT H3 1 10 DT M7 4.762 3.896 5.762 4.190 4.189 4.191 . 0 0 "[ . 1 . 2]" 4
331 1 9 DT M7 2 10 DG H1 5.389 4.409 6.389 5.148 4.881 5.286 . 0 0 "[ . 1 . 2]" 4
332 1 7 DT H3 1 7 DT M7 5.187 4.244 6.187 4.193 4.192 4.195 0.052 19 0 "[ . 1 . 2]" 4
333 1 7 DT M7 2 12 DG H1 5.812 4.755 6.812 4.950 4.418 5.022 0.337 15 0 "[ . 1 . 2]" 4
334 1 7 DT M7 2 10 DG H1 8.000 6.000 9.000 6.808 6.501 7.035 . 0 0 "[ . 1 . 2]" 4
335 1 13 DT M7 2 4 DT H3 8.000 6.000 9.000 7.072 6.903 7.184 . 0 0 "[ . 1 . 2]" 4
336 1 13 DT H3 1 13 DT M7 5.354 4.381 6.354 4.194 4.192 4.195 0.189 7 0 "[ . 1 . 2]" 4
337 1 12 DG H1 1 13 DT M7 6.000 5.100 7.000 4.712 4.586 4.833 0.514 6 1 "[ .+ 1 . 2]" 4
338 1 4 DT H3 2 13 DT M7 8.000 6.000 9.000 7.130 6.572 7.591 . 0 0 "[ . 1 . 2]" 4
339 2 13 DT H3 2 13 DT M7 5.387 4.407 6.387 4.191 4.186 4.194 0.221 15 0 "[ . 1 . 2]" 4
340 2 10 DG H1 2 11 DA H2' 8.000 6.000 8.000 6.824 6.529 7.104 . 0 0 "[ . 1 . 2]" 4
341 1 6 DC Q2' 2 12 DG H1 8.000 6.000 8.000 5.309 5.272 5.447 0.728 13 20 [************+*-*****] 4
342 1 4 DT H3 1 5 DA H2' 8.000 6.000 8.000 6.074 5.849 6.374 0.151 18 0 "[ . 1 . 2]" 4
343 1 12 DG H1 1 13 DT Q5' 8.000 6.000 9.000 6.675 6.521 6.790 . 0 0 "[ . 1 . 2]" 4
344 1 11 DT H3 2 6 DC H41 5.159 4.221 5.159 5.205 5.174 5.250 0.091 12 0 "[ . 1 . 2]" 4
345 1 6 DC Q4 2 13 DT H3 5.000 4.000 5.000 4.493 4.007 4.541 . 0 0 "[ . 1 . 2]" 4
346 1 13 DT H3 2 6 DC H42 8.000 5.000 8.000 4.945 4.875 5.089 0.125 2 0 "[ . 1 . 2]" 4
347 1 11 DT H3 2 6 DC H42 8.000 5.000 8.000 6.212 6.166 6.276 . 0 0 "[ . 1 . 2]" 4
348 1 4 DT H3 1 5 DA H8 5.298 4.334 5.298 4.553 4.256 5.050 0.078 16 0 "[ . 1 . 2]" 4
349 2 5 DA H8 2 6 DC H42 4.965 4.244 4.965 5.036 4.972 5.130 0.165 12 0 "[ . 1 . 2]" 4
350 1 14 DA H2 2 4 DT H3 4.000 3.273 4.000 3.140 2.937 3.220 0.336 16 0 "[ . 1 . 2]" 4
351 1 5 DA H8 1 6 DC Q4 5.319 4.352 5.319 5.178 4.091 5.320 0.261 15 0 "[ . 1 . 2]" 4
352 2 13 DT H1' 2 14 DA H8 4.200 3.000 4.200 4.285 4.093 4.436 0.236 17 0 "[ . 1 . 2]" 4
353 1 8 DC Q4 1 8 DC H5 3.734 2.055 3.734 2.440 2.436 2.442 . 0 0 "[ . 1 . 2]" 4
354 2 6 DC H42 2 6 DC H5 2.945 2.410 2.945 2.496 2.493 2.498 . 0 0 "[ . 1 . 2]" 4
355 2 2 DA H2 2 3 DC Q2' 6.000 5.325 6.000 5.366 4.859 5.533 0.466 13 0 "[ . 1 . 2]" 4
356 1 11 DT H2' 2 7 DA H2 8.000 6.000 8.000 6.994 6.896 7.096 . 0 0 "[ . 1 . 2]" 4
357 1 7 DT M7 1 8 DC Q4 4.680 3.829 5.680 4.116 3.771 4.378 0.058 20 0 "[ . 1 . 2]" 4
358 1 6 DC Q4 1 7 DT M7 5.058 4.139 6.058 3.354 3.285 3.401 0.854 17 20 [***-************+***] 4
359 1 5 DA H2 2 13 DT M7 7.000 5.000 8.000 6.665 6.331 6.843 . 0 0 "[ . 1 . 2]" 4
360 1 5 DA H2' 1 6 DC Q4 6.000 5.000 6.000 5.829 4.940 5.922 0.060 15 0 "[ . 1 . 2]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 58
_Distance_constraint_stats_list.Viol_count 583
_Distance_constraint_stats_list.Viol_total 457.280
_Distance_constraint_stats_list.Viol_max 0.165
_Distance_constraint_stats_list.Viol_rms 0.0278
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0197
_Distance_constraint_stats_list.Viol_average_violations_only 0.0392
_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 DC 1.321 0.066 18 0 "[ . 1 . 2]"
1 2 DA 0.190 0.053 18 0 "[ . 1 . 2]"
1 3 DC 1.836 0.086 8 0 "[ . 1 . 2]"
1 4 DT 3.513 0.165 10 0 "[ . 1 . 2]"
1 5 DA 0.483 0.069 15 0 "[ . 1 . 2]"
1 6 DC 1.933 0.068 3 0 "[ . 1 . 2]"
1 7 DT 0.419 0.040 13 0 "[ . 1 . 2]"
1 8 DC 1.120 0.052 4 0 "[ . 1 . 2]"
1 9 DT 1.731 0.079 15 0 "[ . 1 . 2]"
1 10 DT 0.835 0.053 3 0 "[ . 1 . 2]"
1 11 DT 0.886 0.060 13 0 "[ . 1 . 2]"
1 12 DG 2.443 0.080 8 0 "[ . 1 . 2]"
1 13 DT 0.063 0.029 13 0 "[ . 1 . 2]"
1 14 DA 0.815 0.088 16 0 "[ . 1 . 2]"
1 15 DG 1.159 0.060 13 0 "[ . 1 . 2]"
1 16 DT 1.740 0.129 13 0 "[ . 1 . 2]"
1 17 DG 2.378 0.110 17 0 "[ . 1 . 2]"
2 1 DC 2.378 0.110 17 0 "[ . 1 . 2]"
2 2 DA 1.740 0.129 13 0 "[ . 1 . 2]"
2 3 DC 1.159 0.060 13 0 "[ . 1 . 2]"
2 4 DT 0.815 0.088 16 0 "[ . 1 . 2]"
2 5 DA 0.063 0.029 13 0 "[ . 1 . 2]"
2 6 DC 2.443 0.080 8 0 "[ . 1 . 2]"
2 7 DA 0.886 0.060 13 0 "[ . 1 . 2]"
2 8 DA 0.835 0.053 3 0 "[ . 1 . 2]"
2 9 DA 1.731 0.079 15 0 "[ . 1 . 2]"
2 10 DG 1.120 0.052 4 0 "[ . 1 . 2]"
2 11 DA 0.419 0.040 13 0 "[ . 1 . 2]"
2 12 DG 1.933 0.068 3 0 "[ . 1 . 2]"
2 13 DT 0.483 0.069 15 0 "[ . 1 . 2]"
2 14 DA 3.513 0.165 10 0 "[ . 1 . 2]"
2 15 DG 1.836 0.086 8 0 "[ . 1 . 2]"
2 16 DT 0.190 0.053 18 0 "[ . 1 . 2]"
2 17 DG 1.321 0.066 18 0 "[ . 1 . 2]"
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 DC N3 2 17 DG N1 . 2.850 3.050 2.868 2.818 2.933 0.032 20 0 "[ . 1 . 2]" 5
2 1 1 DC N3 2 17 DG H1 . . 2.300 2.221 2.165 2.286 . 0 0 "[ . 1 . 2]" 5
3 1 1 DC N4 2 17 DG O6 . 2.810 3.010 3.020 2.970 3.042 0.032 15 0 "[ . 1 . 2]" 5
4 1 1 DC O2 2 17 DG N2 . 2.760 2.960 3.002 2.950 3.026 0.066 18 0 "[ . 1 . 2]" 5
5 1 2 DA N1 2 16 DT N3 . 2.720 2.920 2.890 2.778 2.973 0.053 18 0 "[ . 1 . 2]" 5
6 1 2 DA N1 2 16 DT H3 . . 2.300 2.085 1.914 2.310 0.010 14 0 "[ . 1 . 2]" 5
7 1 2 DA N6 2 16 DT O4 . 2.850 3.050 3.010 2.871 3.066 0.016 7 0 "[ . 1 . 2]" 5
8 1 3 DC N3 2 15 DG N1 . 2.850 3.050 2.883 2.828 2.958 0.022 10 0 "[ . 1 . 2]" 5
9 1 3 DC N3 2 15 DG H1 . . 2.300 1.952 1.837 2.097 . 0 0 "[ . 1 . 2]" 5
10 1 3 DC N4 2 15 DG O6 . 2.810 3.010 2.837 2.727 3.030 0.083 4 0 "[ . 1 . 2]" 5
11 1 3 DC O2 2 15 DG N2 . 2.760 2.960 3.020 2.980 3.046 0.086 8 0 "[ . 1 . 2]" 5
12 1 4 DT N3 2 14 DA N1 . 2.720 2.920 2.993 2.957 3.018 0.098 16 0 "[ . 1 . 2]" 5
13 1 4 DT H3 2 14 DA N1 . . 2.300 2.107 2.046 2.226 . 0 0 "[ . 1 . 2]" 5
14 1 4 DT O4 2 14 DA N6 . 2.850 3.050 2.748 2.685 2.813 0.165 10 0 "[ . 1 . 2]" 5
15 1 5 DA N1 2 13 DT N3 . 2.720 2.920 2.871 2.771 2.925 0.005 11 0 "[ . 1 . 2]" 5
16 1 5 DA N1 2 13 DT H3 . . 2.300 2.002 1.875 2.090 . 0 0 "[ . 1 . 2]" 5
17 1 5 DA N6 2 13 DT O4 . 2.850 3.050 2.987 2.781 3.099 0.069 15 0 "[ . 1 . 2]" 5
18 1 6 DC N3 2 12 DG N1 . 2.850 3.050 2.851 2.832 2.882 0.018 20 0 "[ . 1 . 2]" 5
19 1 6 DC N3 2 12 DG H1 . . 2.300 2.098 1.923 2.160 . 0 0 "[ . 1 . 2]" 5
20 1 6 DC N4 2 12 DG O6 . 2.810 3.010 2.770 2.758 2.793 0.052 20 0 "[ . 1 . 2]" 5
21 1 6 DC O2 2 12 DG N2 . 2.760 2.960 3.007 2.882 3.028 0.068 3 0 "[ . 1 . 2]" 5
22 1 7 DT N3 2 11 DA N1 . 2.720 2.920 2.871 2.832 2.921 0.001 16 0 "[ . 1 . 2]" 5
23 1 7 DT H3 2 11 DA N1 . . 2.300 1.922 1.835 1.979 . 0 0 "[ . 1 . 2]" 5
24 1 7 DT O4 2 11 DA N6 . 2.850 3.050 2.829 2.810 2.846 0.040 13 0 "[ . 1 . 2]" 5
25 1 8 DC N3 2 10 DG N1 . 2.850 3.050 2.810 2.798 2.828 0.052 4 0 "[ . 1 . 2]" 5
26 1 8 DC N3 2 10 DG H1 . . 2.300 1.946 1.904 1.975 . 0 0 "[ . 1 . 2]" 5
27 1 8 DC N4 2 10 DG O6 . 2.810 3.010 2.816 2.781 2.891 0.029 15 0 "[ . 1 . 2]" 5
28 1 8 DC O2 2 10 DG N2 . 2.760 2.960 2.970 2.950 2.994 0.034 3 0 "[ . 1 . 2]" 5
29 1 9 DT N3 2 9 DA N1 . 2.720 2.920 2.960 2.941 2.999 0.079 15 0 "[ . 1 . 2]" 5
30 1 9 DT H3 2 9 DA N1 . . 2.300 2.173 2.138 2.227 . 0 0 "[ . 1 . 2]" 5
31 1 9 DT O4 2 9 DA N6 . 2.850 3.050 2.804 2.787 2.818 0.063 15 0 "[ . 1 . 2]" 5
32 1 10 DT N3 2 8 DA N1 . 2.720 2.920 2.798 2.714 2.854 0.006 6 0 "[ . 1 . 2]" 5
33 1 10 DT H3 2 8 DA N1 . . 2.300 1.999 1.912 2.071 . 0 0 "[ . 1 . 2]" 5
34 1 10 DT O4 2 8 DA N6 . 2.850 3.050 2.809 2.797 2.820 0.053 3 0 "[ . 1 . 2]" 5
35 1 11 DT N3 2 7 DA N1 . 2.720 2.920 2.963 2.948 2.980 0.060 13 0 "[ . 1 . 2]" 5
36 1 11 DT H3 2 7 DA N1 . . 2.300 2.277 2.204 2.308 0.008 6 0 "[ . 1 . 2]" 5
37 1 11 DT O4 2 7 DA N6 . 2.850 3.050 2.927 2.857 3.046 . 0 0 "[ . 1 . 2]" 5
38 1 12 DG N1 2 6 DC N3 . 2.850 3.050 2.909 2.892 2.928 . 0 0 "[ . 1 . 2]" 5
39 1 12 DG H1 2 6 DC N3 . . 2.300 2.127 2.103 2.147 . 0 0 "[ . 1 . 2]" 5
40 1 12 DG O6 2 6 DC N4 . 2.810 3.010 2.746 2.730 2.781 0.080 8 0 "[ . 1 . 2]" 5
41 1 12 DG N2 2 6 DC O2 . 2.760 2.960 3.018 2.990 3.029 0.069 18 0 "[ . 1 . 2]" 5
42 1 13 DT N3 2 5 DA N1 . 2.720 2.920 2.851 2.775 2.900 . 0 0 "[ . 1 . 2]" 5
43 1 13 DT H3 2 5 DA N1 . . 2.300 2.120 2.043 2.199 . 0 0 "[ . 1 . 2]" 5
44 1 13 DT O4 2 5 DA N6 . 2.850 3.050 2.975 2.854 3.079 0.029 13 0 "[ . 1 . 2]" 5
45 1 14 DA N1 2 4 DT N3 . 2.720 2.920 2.932 2.907 2.998 0.078 17 0 "[ . 1 . 2]" 5
46 1 14 DA N1 2 4 DT H3 . . 2.300 2.198 1.977 2.388 0.088 16 0 "[ . 1 . 2]" 5
47 1 14 DA N6 2 4 DT O4 . 2.850 3.050 2.837 2.764 2.933 0.086 17 0 "[ . 1 . 2]" 5
48 1 15 DG N1 2 3 DC N3 . 2.850 3.050 2.837 2.790 2.870 0.060 13 0 "[ . 1 . 2]" 5
49 1 15 DG H1 2 3 DC N3 . . 2.300 1.944 1.823 2.125 . 0 0 "[ . 1 . 2]" 5
50 1 15 DG O6 2 3 DC N4 . 2.810 3.010 2.812 2.753 3.055 0.057 4 0 "[ . 1 . 2]" 5
51 1 15 DG N2 2 3 DC O2 . 2.760 2.960 2.974 2.903 3.015 0.055 16 0 "[ . 1 . 2]" 5
52 1 16 DT N3 2 2 DA N1 . 2.720 2.920 2.922 2.826 3.049 0.129 13 0 "[ . 1 . 2]" 5
53 1 16 DT H3 2 2 DA N1 . . 2.300 2.310 2.130 2.353 0.053 15 0 "[ . 1 . 2]" 5
54 1 16 DT O4 2 2 DA N6 . 2.850 3.050 2.815 2.722 2.877 0.128 15 0 "[ . 1 . 2]" 5
55 1 17 DG N1 2 1 DC N3 . 2.850 3.050 2.847 2.775 3.009 0.075 2 0 "[ . 1 . 2]" 5
56 1 17 DG H1 2 1 DC N3 . . 2.300 2.218 1.925 2.329 0.029 14 0 "[ . 1 . 2]" 5
57 1 17 DG O6 2 1 DC N4 . 2.810 3.010 3.037 2.985 3.091 0.081 13 0 "[ . 1 . 2]" 5
58 1 17 DG N2 2 1 DC O2 . 2.760 2.960 3.007 2.843 3.070 0.110 17 0 "[ . 1 . 2]" 5
stop_
save_
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