NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394516 |
1rde   |
6009 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rde
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 42
_Distance_constraint_stats_list.Viol_count 173
_Distance_constraint_stats_list.Viol_total 184.273
_Distance_constraint_stats_list.Viol_max 0.488
_Distance_constraint_stats_list.Viol_rms 0.0744
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0363
_Distance_constraint_stats_list.Viol_average_violations_only 0.0968
_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 DG 3.318 0.252 2 0 "[ . 1 ]"
1 2 DG 0.486 0.072 9 0 "[ . 1 ]"
1 4 DT 1.337 0.118 11 0 "[ . 1 ]"
1 5 DG 1.517 0.112 1 0 "[ . 1 ]"
1 6 DG 3.157 0.169 9 0 "[ . 1 ]"
1 8 DG 4.703 0.488 11 0 "[ . 1 ]"
1 9 DT 4.250 0.252 2 0 "[ . 1 ]"
1 10 DG 6.315 0.488 11 0 "[ . 1 ]"
1 11 DG 1.491 0.140 9 0 "[ . 1 ]"
1 13 DT 2.040 0.141 7 0 "[ . 1 ]"
1 14 DG 3.600 0.180 6 0 "[ . 1 ]"
1 15 DG 1.290 0.129 8 0 "[ . 1 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 DG H1 1 9 DT M7 4.000 3.200 4.600 4.814 4.716 4.852 0.252 2 0 "[ . 1 ]" 1
2 1 6 DG H1 1 9 DT M7 5.000 4.200 5.600 5.720 5.693 5.769 0.169 9 0 "[ . 1 ]" 1
3 1 9 DT M7 1 10 DG H1 4.500 3.700 5.100 4.472 4.298 4.868 . 0 0 "[ . 1 ]" 1
4 1 9 DT M7 1 15 DG H1 3.500 2.700 4.100 3.823 3.500 4.125 0.025 9 0 "[ . 1 ]" 1
5 1 4 DT M7 1 5 DG H1 5.500 4.700 6.100 4.719 4.616 4.854 0.084 8 0 "[ . 1 ]" 1
6 1 13 DT M7 1 14 DG H1 5.500 4.700 6.100 4.666 4.645 4.694 0.055 1 0 "[ . 1 ]" 1
7 1 4 DT H2' 1 5 DG H1 5.000 4.200 5.600 5.161 4.462 5.508 . 0 0 "[ . 1 ]" 1
8 1 4 DT H2'' 1 5 DG H1 5.000 4.200 5.600 5.596 5.301 5.656 0.056 9 0 "[ . 1 ]" 1
9 1 13 DT H2' 1 14 DG H1 5.000 4.200 5.600 4.149 4.133 4.174 0.067 10 0 "[ . 1 ]" 1
10 1 13 DT H2'' 1 14 DG H1 5.000 4.200 5.600 5.700 5.671 5.741 0.141 7 0 "[ . 1 ]" 1
11 1 9 DT H5' 1 10 DG H1 5.000 4.200 5.600 5.449 4.183 5.676 0.076 8 0 "[ . 1 ]" 1
12 1 6 DG H1 1 8 DG H4' 4.500 3.700 5.100 4.140 3.689 4.371 0.011 10 0 "[ . 1 ]" 1
13 1 9 DT H1' 1 10 DG H1 5.400 4.600 6.000 5.298 4.806 5.678 . 0 0 "[ . 1 ]" 1
14 1 8 DG H1' 1 10 DG H1 5.400 4.600 6.000 6.389 6.345 6.488 0.488 11 0 "[ . 1 ]" 1
15 1 1 DG H1 1 8 DG H1' 5.400 4.600 6.000 5.242 4.955 5.464 . 0 0 "[ . 1 ]" 1
16 1 6 DG H1 1 8 DG H1' 5.400 4.600 6.000 4.582 4.459 4.726 0.141 11 0 "[ . 1 ]" 1
17 1 4 DT M7 1 11 DG H1 5.500 4.700 6.400 6.478 6.440 6.518 0.118 11 0 "[ . 1 ]" 1
18 1 2 DG H1 1 13 DT M7 5.500 4.700 6.400 6.267 6.129 6.384 . 0 0 "[ . 1 ]" 1
19 1 1 DG H8 1 15 DG H1 4.800 4.000 5.300 4.584 4.382 4.805 . 0 0 "[ . 1 ]" 1
20 1 10 DG H1 1 15 DG H8 4.800 4.000 5.300 5.184 5.030 5.286 . 0 0 "[ . 1 ]" 1
21 1 6 DG H1 1 10 DG H8 4.800 4.000 5.300 4.840 4.521 5.144 . 0 0 "[ . 1 ]" 1
22 1 1 DG H1 1 6 DG H8 4.800 4.000 5.300 4.957 4.675 5.197 . 0 0 "[ . 1 ]" 1
23 1 2 DG H8 1 5 DG H1 4.800 4.000 5.300 4.645 4.366 4.929 . 0 0 "[ . 1 ]" 1
24 1 5 DG H8 1 11 DG H1 4.800 4.000 5.300 4.665 4.494 4.911 . 0 0 "[ . 1 ]" 1
25 1 11 DG H8 1 14 DG H1 4.800 4.000 5.300 4.702 4.604 4.882 . 0 0 "[ . 1 ]" 1
26 1 2 DG H1 1 14 DG H8 4.800 4.000 5.300 4.564 4.444 4.739 . 0 0 "[ . 1 ]" 1
27 1 1 DG H1 1 6 DG H1 4.300 3.500 4.700 4.362 4.297 4.440 . 0 0 "[ . 1 ]" 1
28 1 6 DG H1 1 10 DG H1 4.300 3.500 4.700 4.246 4.163 4.360 . 0 0 "[ . 1 ]" 1
29 1 10 DG H1 1 15 DG H1 4.300 3.500 4.700 4.400 4.364 4.432 . 0 0 "[ . 1 ]" 1
30 1 1 DG H1 1 15 DG H1 4.300 3.500 4.700 4.417 4.369 4.486 . 0 0 "[ . 1 ]" 1
31 1 1 DG H1 1 10 DG H1 6.100 5.300 6.500 5.741 5.565 6.158 . 0 0 "[ . 1 ]" 1
32 1 6 DG H1 1 15 DG H1 6.100 5.300 6.500 6.537 6.132 6.629 0.129 8 0 "[ . 1 ]" 1
33 1 2 DG H1 1 14 DG H1 4.300 3.500 4.700 4.553 4.527 4.581 . 0 0 "[ . 1 ]" 1
34 1 11 DG H1 1 14 DG H1 4.300 3.500 4.700 4.427 4.403 4.458 . 0 0 "[ . 1 ]" 1
35 1 5 DG H1 1 11 DG H1 4.300 3.500 4.700 4.545 4.506 4.570 . 0 0 "[ . 1 ]" 1
36 1 2 DG H1 1 5 DG H1 4.300 3.500 4.700 4.446 4.402 4.479 . 0 0 "[ . 1 ]" 1
37 1 2 DG H1 1 11 DG H1 6.100 5.300 6.500 6.314 6.113 6.572 0.072 9 0 "[ . 1 ]" 1
38 1 5 DG H1 1 14 DG H1 6.100 5.300 6.500 6.372 6.013 6.557 0.057 1 0 "[ . 1 ]" 1
39 1 1 DG H1 1 5 DG H1 4.900 4.100 5.700 4.012 3.988 4.041 0.112 1 0 "[ . 1 ]" 1
40 1 2 DG H1 1 15 DG H1 4.900 4.100 5.700 4.063 4.029 4.097 0.071 4 0 "[ . 1 ]" 1
41 1 6 DG H1 1 11 DG H1 4.900 4.100 5.700 4.065 3.960 4.274 0.140 9 0 "[ . 1 ]" 1
42 1 10 DG H1 1 14 DG H1 4.900 4.100 5.700 3.964 3.920 4.014 0.180 6 0 "[ . 1 ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 19
_Distance_constraint_stats_list.Viol_total 12.819
_Distance_constraint_stats_list.Viol_max 0.135
_Distance_constraint_stats_list.Viol_rms 0.0273
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0088
_Distance_constraint_stats_list.Viol_average_violations_only 0.0613
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 DG 0.000 0.000 . 0 "[ . 1 ]"
1 2 DG 0.000 0.000 . 0 "[ . 1 ]"
1 4 DT 1.058 0.135 9 0 "[ . 1 ]"
1 5 DG 1.058 0.135 9 0 "[ . 1 ]"
1 6 DG 0.000 0.000 . 0 "[ . 1 ]"
1 10 DG 0.000 0.000 . 0 "[ . 1 ]"
1 11 DG 0.000 0.000 . 0 "[ . 1 ]"
1 13 DT 0.107 0.021 5 0 "[ . 1 ]"
1 14 DG 0.107 0.021 5 0 "[ . 1 ]"
1 15 DG 0.000 0.000 . 0 "[ . 1 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 DT H2' 1 5 DG N2 5.500 4.700 6.400 4.607 4.565 4.648 0.135 9 0 "[ . 1 ]" 2
2 1 4 DT H2'' 1 5 DG N2 5.500 4.700 6.400 5.019 4.664 5.424 0.036 6 0 "[ . 1 ]" 2
3 1 13 DT H2' 1 14 DG N2 5.500 4.700 6.400 4.720 4.679 4.890 0.021 5 0 "[ . 1 ]" 2
4 1 13 DT H2'' 1 14 DG N2 5.500 4.700 6.400 5.849 5.657 6.129 . 0 0 "[ . 1 ]" 2
5 1 1 DG H8 1 15 DG N2 3.600 3.000 4.100 3.506 3.326 3.731 . 0 0 "[ . 1 ]" 2
6 1 1 DG N2 1 6 DG H8 3.600 3.000 4.100 3.648 3.511 3.870 . 0 0 "[ . 1 ]" 2
7 1 6 DG N2 1 10 DG H8 3.600 3.000 4.100 3.813 3.525 4.048 . 0 0 "[ . 1 ]" 2
8 1 10 DG N2 1 15 DG H8 3.600 3.000 4.100 3.730 3.571 3.929 . 0 0 "[ . 1 ]" 2
9 1 2 DG H8 1 5 DG N2 3.600 3.000 4.100 3.522 3.296 3.793 . 0 0 "[ . 1 ]" 2
10 1 5 DG H8 1 11 DG N2 3.600 3.000 4.100 3.534 3.433 3.789 . 0 0 "[ . 1 ]" 2
11 1 11 DG H8 1 14 DG N2 3.600 3.000 4.100 3.649 3.473 3.849 . 0 0 "[ . 1 ]" 2
12 1 2 DG N2 1 14 DG H8 3.600 3.000 4.100 3.439 3.298 3.564 . 0 0 "[ . 1 ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 19
_Distance_constraint_stats_list.Viol_count 58
_Distance_constraint_stats_list.Viol_total 117.050
_Distance_constraint_stats_list.Viol_max 0.432
_Distance_constraint_stats_list.Viol_rms 0.1092
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0509
_Distance_constraint_stats_list.Viol_average_violations_only 0.1835
_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 5 DG 0.031 0.026 3 0 "[ . 1 ]"
1 6 DG 1.496 0.208 11 0 "[ . 1 ]"
1 7 DT 1.828 0.208 11 0 "[ . 1 ]"
1 8 DG 4.496 0.356 11 0 "[ . 1 ]"
1 9 DT 8.812 0.432 1 0 "[ . 1 ]"
1 10 DG 4.339 0.432 1 0 "[ . 1 ]"
1 11 DG 0.281 0.067 2 0 "[ . 1 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 9 DT H6 1 10 DG H1 6.500 5.900 17.100 5.508 5.468 5.562 0.432 1 0 "[ . 1 ]" 3
2 1 8 DG H1' 1 9 DT H5' 6.500 5.900 17.100 5.780 5.745 5.876 0.155 11 0 "[ . 1 ]" 3
3 1 8 DG H1' 1 9 DT H5'' 6.500 5.900 17.100 6.372 6.181 6.555 . 0 0 "[ . 1 ]" 3
4 1 8 DG H2' 1 9 DT H5' 6.500 5.900 17.100 6.427 6.196 6.626 . 0 0 "[ . 1 ]" 3
5 1 8 DG H2' 1 9 DT H5'' 6.500 5.900 17.100 6.660 6.011 7.011 . 0 0 "[ . 1 ]" 3
6 1 8 DG H2'' 1 9 DT H5' 6.500 5.900 17.100 6.441 6.340 6.505 . 0 0 "[ . 1 ]" 3
7 1 8 DG H2'' 1 9 DT H5'' 6.500 5.900 17.100 6.454 6.071 6.634 . 0 0 "[ . 1 ]" 3
8 1 8 DG H5'' 1 9 DT M7 6.500 5.900 17.100 7.037 6.815 7.280 . 0 0 "[ . 1 ]" 3
9 1 8 DG H5' 1 9 DT M7 6.500 5.900 17.100 6.549 6.329 6.940 . 0 0 "[ . 1 ]" 3
10 1 8 DG H2'' 1 9 DT M7 6.500 5.900 17.100 5.611 5.544 5.703 0.356 11 0 "[ . 1 ]" 3
11 1 8 DG H2' 1 9 DT M7 6.500 5.900 17.100 6.558 6.446 6.686 . 0 0 "[ . 1 ]" 3
12 1 6 DG N2 1 7 DT M7 6.500 5.900 17.100 6.823 6.306 8.298 . 0 0 "[ . 1 ]" 3
13 1 7 DT M7 1 10 DG H8 6.500 5.900 17.100 6.822 5.878 8.189 0.022 11 0 "[ . 1 ]" 3
14 1 5 DG H8 1 7 DT M7 6.500 5.900 17.100 6.921 5.874 8.869 0.026 3 0 "[ . 1 ]" 3
15 1 7 DT M7 1 11 DG N2 6.500 5.900 17.100 6.470 5.833 8.725 0.067 2 0 "[ . 1 ]" 3
16 1 6 DG H2' 1 7 DT H5' 6.500 5.900 17.100 6.682 5.918 7.600 . 0 0 "[ . 1 ]" 3
17 1 6 DG H2' 1 7 DT H5'' 6.500 5.900 17.100 6.959 6.432 7.341 . 0 0 "[ . 1 ]" 3
18 1 6 DG H2'' 1 7 DT H5' 6.500 5.900 17.100 5.893 5.692 6.796 0.208 11 0 "[ . 1 ]" 3
19 1 6 DG H2'' 1 7 DT H5'' 6.500 5.900 17.100 5.902 5.797 6.205 0.103 5 0 "[ . 1 ]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 41
_Distance_constraint_stats_list.Viol_count 78
_Distance_constraint_stats_list.Viol_total 66.542
_Distance_constraint_stats_list.Viol_max 0.219
_Distance_constraint_stats_list.Viol_rms 0.0366
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0134
_Distance_constraint_stats_list.Viol_average_violations_only 0.0776
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 DG 1.392 0.127 1 0 "[ . 1 ]"
1 2 DG 0.464 0.133 6 0 "[ . 1 ]"
1 4 DT 0.549 0.087 1 0 "[ . 1 ]"
1 5 DG 0.688 0.092 4 0 "[ . 1 ]"
1 6 DG 2.067 0.219 10 0 "[ . 1 ]"
1 10 DG 1.711 0.175 2 0 "[ . 1 ]"
1 11 DG 1.028 0.127 1 0 "[ . 1 ]"
1 13 DT 0.549 0.087 1 0 "[ . 1 ]"
1 14 DG 1.804 0.219 10 0 "[ . 1 ]"
1 15 DG 1.848 0.175 2 0 "[ . 1 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 DG N3 1 5 DG N7 10.000 9.200 10.500 9.782 9.573 9.973 . 0 0 "[ . 1 ]" 4
2 1 5 DG N3 1 11 DG N7 10.000 9.200 10.500 9.926 9.778 10.069 . 0 0 "[ . 1 ]" 4
3 1 11 DG N3 1 14 DG N7 10.000 9.200 10.500 9.812 9.684 9.909 . 0 0 "[ . 1 ]" 4
4 1 2 DG N7 1 14 DG N3 10.000 9.200 10.500 9.858 9.752 9.980 . 0 0 "[ . 1 ]" 4
5 1 1 DG N7 1 6 DG N3 10.000 9.200 10.500 9.967 9.752 10.075 . 0 0 "[ . 1 ]" 4
6 1 6 DG N7 1 10 DG N3 10.000 9.200 10.500 9.835 9.640 9.975 . 0 0 "[ . 1 ]" 4
7 1 10 DG N7 1 15 DG N3 10.000 9.200 10.500 10.126 10.004 10.174 . 0 0 "[ . 1 ]" 4
8 1 1 DG N3 1 15 DG N7 10.000 9.200 10.500 9.775 9.633 9.927 . 0 0 "[ . 1 ]" 4
9 1 2 DG N9 1 5 DG N9 9.500 8.700 10.200 9.323 9.123 9.557 . 0 0 "[ . 1 ]" 4
10 1 5 DG N9 1 11 DG N9 9.500 8.700 10.200 9.437 9.367 9.640 . 0 0 "[ . 1 ]" 4
11 1 11 DG N9 1 14 DG N9 9.500 8.700 10.200 9.427 9.306 9.588 . 0 0 "[ . 1 ]" 4
12 1 2 DG N9 1 14 DG N9 9.500 8.700 10.200 9.343 9.245 9.436 . 0 0 "[ . 1 ]" 4
13 1 1 DG N9 1 6 DG N9 9.500 8.700 10.200 9.455 9.341 9.605 . 0 0 "[ . 1 ]" 4
14 1 6 DG N9 1 10 DG N9 9.500 8.700 10.200 9.542 9.297 9.698 . 0 0 "[ . 1 ]" 4
15 1 10 DG N9 1 15 DG N9 9.500 8.700 10.200 9.545 9.418 9.705 . 0 0 "[ . 1 ]" 4
16 1 1 DG N9 1 15 DG N9 9.500 8.700 10.200 9.353 9.207 9.538 . 0 0 "[ . 1 ]" 4
17 1 2 DG C4 1 5 DG C8 9.500 8.700 10.200 9.696 9.496 9.901 . 0 0 "[ . 1 ]" 4
18 1 5 DG C4 1 11 DG C8 9.500 8.700 10.200 9.822 9.718 9.987 . 0 0 "[ . 1 ]" 4
19 1 11 DG C4 1 14 DG C8 9.500 8.700 10.200 9.757 9.691 9.877 . 0 0 "[ . 1 ]" 4
20 1 2 DG C8 1 14 DG C4 9.500 8.700 10.200 9.744 9.684 9.850 . 0 0 "[ . 1 ]" 4
21 1 1 DG C8 1 6 DG C4 9.500 8.700 10.200 9.853 9.680 9.978 . 0 0 "[ . 1 ]" 4
22 1 6 DG C8 1 10 DG C4 9.500 8.700 10.200 9.821 9.606 9.938 . 0 0 "[ . 1 ]" 4
23 1 10 DG C8 1 15 DG C4 9.500 8.700 10.200 9.977 9.894 10.069 . 0 0 "[ . 1 ]" 4
24 1 1 DG C4 1 15 DG C8 9.500 8.700 10.200 9.702 9.558 9.853 . 0 0 "[ . 1 ]" 4
25 1 5 DG O6 1 14 DG O6 4.400 4.000 4.800 4.068 3.962 4.202 0.038 4 0 "[ . 1 ]" 4
26 1 2 DG O6 1 11 DG O6 4.400 4.000 4.800 4.308 4.126 4.490 . 0 0 "[ . 1 ]" 4
27 1 1 DG O6 1 10 DG O6 4.400 4.000 4.800 4.200 3.977 4.469 0.023 4 0 "[ . 1 ]" 4
28 1 6 DG O6 1 15 DG O6 4.400 4.000 4.800 4.418 4.182 4.606 . 0 0 "[ . 1 ]" 4
29 1 1 DG O6 1 6 DG O6 3.000 2.700 3.200 3.146 2.866 3.295 0.095 7 0 "[ . 1 ]" 4
30 1 6 DG O6 1 10 DG O6 3.000 2.700 3.200 2.921 2.693 3.201 0.007 4 0 "[ . 1 ]" 4
31 1 10 DG O6 1 15 DG O6 3.000 2.700 3.200 3.311 3.214 3.375 0.175 2 0 "[ . 1 ]" 4
32 1 1 DG O6 1 15 DG O6 3.000 2.700 3.200 2.849 2.685 3.076 0.015 4 0 "[ . 1 ]" 4
33 1 2 DG O6 1 5 DG O6 3.000 2.700 3.200 2.960 2.764 3.200 . 0 0 "[ . 1 ]" 4
34 1 5 DG O6 1 11 DG O6 3.000 2.700 3.200 3.019 2.795 3.159 . 0 0 "[ . 1 ]" 4
35 1 11 DG O6 1 14 DG O6 3.000 2.700 3.200 2.938 2.790 3.072 . 0 0 "[ . 1 ]" 4
36 1 2 DG O6 1 14 DG O6 3.000 2.700 3.200 2.956 2.804 3.113 . 0 0 "[ . 1 ]" 4
37 1 1 DG O6 1 11 DG O6 5.300 5.100 5.600 5.693 5.643 5.727 0.127 1 0 "[ . 1 ]" 4
38 1 6 DG O6 1 14 DG O6 5.300 5.100 5.600 5.757 5.695 5.819 0.219 10 0 "[ . 1 ]" 4
39 1 2 DG O6 1 10 DG O6 5.300 5.100 5.600 5.584 5.186 5.733 0.133 6 0 "[ . 1 ]" 4
40 1 5 DG O6 1 15 DG O6 5.300 5.100 5.600 5.656 5.640 5.692 0.092 4 0 "[ . 1 ]" 4
41 1 4 DT C7 1 13 DT C7 7.300 7.000 8.800 6.950 6.913 6.997 0.087 1 0 "[ . 1 ]" 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 170
_Distance_constraint_stats_list.Viol_count 345
_Distance_constraint_stats_list.Viol_total 259.649
_Distance_constraint_stats_list.Viol_max 0.405
_Distance_constraint_stats_list.Viol_rms 0.0356
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0126
_Distance_constraint_stats_list.Viol_average_violations_only 0.0684
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 DG 0.057 0.040 6 0 "[ . 1 ]"
1 2 DG 1.096 0.180 2 0 "[ . 1 ]"
1 3 DT 0.955 0.180 2 0 "[ . 1 ]"
1 4 DT 3.608 0.228 2 0 "[ . 1 ]"
1 5 DG 0.314 0.054 2 0 "[ . 1 ]"
1 6 DG 2.004 0.184 11 0 "[ . 1 ]"
1 7 DT 3.766 0.274 11 0 "[ . 1 ]"
1 8 DG 3.511 0.274 11 0 "[ . 1 ]"
1 9 DT 0.699 0.101 11 0 "[ . 1 ]"
1 10 DG 3.483 0.405 4 0 "[ . 1 ]"
1 11 DG 2.630 0.134 2 0 "[ . 1 ]"
1 12 DT 4.313 0.132 9 0 "[ . 1 ]"
1 13 DT 3.961 0.134 2 0 "[ . 1 ]"
1 14 DG 2.357 0.120 8 0 "[ . 1 ]"
1 15 DG 1.295 0.119 6 0 "[ . 1 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 DG H1' 1 1 DG H8 2.873 . 3.573 2.575 2.524 2.627 . 0 0 "[ . 1 ]" 5
2 1 1 DG H1' 1 1 DG H2'' 2.875 . 3.575 2.355 2.308 2.403 . 0 0 "[ . 1 ]" 5
3 1 1 DG H2' 1 1 DG H8 4.474 3.474 5.174 4.592 4.471 4.674 . 0 0 "[ . 1 ]" 5
4 1 1 DG H1' 1 1 DG H2' 3.081 2.081 3.781 3.034 3.015 3.055 . 0 0 "[ . 1 ]" 5
5 1 1 DG H2'' 1 1 DG H8 5.033 4.033 5.733 4.411 4.200 4.537 . 0 0 "[ . 1 ]" 5
6 1 1 DG H1' 1 1 DG H3' 3.833 2.833 4.533 3.929 3.860 3.988 . 0 0 "[ . 1 ]" 5
7 1 1 DG H1' 1 2 DG H8 4.333 3.333 5.033 4.266 3.620 4.760 . 0 0 "[ . 1 ]" 5
8 1 1 DG H2' 1 2 DG H8 3.490 2.490 4.190 3.165 2.474 3.578 0.016 4 0 "[ . 1 ]" 5
9 1 1 DG H2'' 1 2 DG H8 2.763 . 3.463 2.518 2.118 2.728 . 0 0 "[ . 1 ]" 5
10 1 1 DG H3' 1 2 DG H8 5.467 4.467 6.167 4.754 4.427 5.091 0.040 6 0 "[ . 1 ]" 5
11 1 2 DG H1' 1 2 DG H8 3.963 2.963 4.663 3.864 3.832 3.883 . 0 0 "[ . 1 ]" 5
12 1 2 DG H1' 1 2 DG H2' 3.199 2.199 3.899 3.053 3.048 3.066 . 0 0 "[ . 1 ]" 5
13 1 2 DG H1' 1 2 DG H2'' 2.699 . 3.399 2.387 2.364 2.443 . 0 0 "[ . 1 ]" 5
14 1 2 DG H2' 1 2 DG H8 2.499 . 3.199 2.198 2.066 2.330 . 0 0 "[ . 1 ]" 5
15 1 2 DG H2'' 1 2 DG H8 2.947 . 3.647 3.600 3.374 3.677 0.030 3 0 "[ . 1 ]" 5
16 1 2 DG H1' 1 2 DG H3' 3.819 2.819 4.519 3.860 3.776 3.883 . 0 0 "[ . 1 ]" 5
17 1 2 DG H3' 1 2 DG H8 4.198 3.198 4.898 4.207 4.114 4.484 . 0 0 "[ . 1 ]" 5
18 1 2 DG H1' 1 3 DT H6 4.512 3.512 5.212 4.230 3.759 4.933 . 0 0 "[ . 1 ]" 5
19 1 2 DG H2'' 1 3 DT H6 3.230 2.230 3.930 3.162 3.011 3.399 . 0 0 "[ . 1 ]" 5
20 1 2 DG H3' 1 3 DT H6 4.340 3.340 5.040 4.807 4.584 5.220 0.180 2 0 "[ . 1 ]" 5
21 1 3 DT H5' 1 3 DT H6 4.012 3.012 5.212 3.799 2.976 4.220 0.036 2 0 "[ . 1 ]" 5
22 1 3 DT H5'' 1 3 DT H6 3.648 2.648 4.848 4.083 2.672 4.521 . 0 0 "[ . 1 ]" 5
23 1 3 DT H4' 1 3 DT H6 4.024 3.024 5.224 4.560 4.374 4.732 . 0 0 "[ . 1 ]" 5
24 1 3 DT H1' 1 3 DT H6 3.923 2.923 4.623 3.710 3.683 3.719 . 0 0 "[ . 1 ]" 5
25 1 2 DG H4' 1 3 DT M7 4.920 3.920 6.120 4.389 3.891 5.841 0.029 4 0 "[ . 1 ]" 5
26 1 2 DG H1' 1 3 DT M7 4.377 3.377 5.577 3.877 3.356 4.975 0.021 9 0 "[ . 1 ]" 5
27 1 3 DT H1' 1 3 DT H2' 3.412 2.412 4.112 3.048 3.025 3.064 . 0 0 "[ . 1 ]" 5
28 1 3 DT H1' 1 3 DT H2'' 2.489 . 3.189 2.387 2.339 2.430 . 0 0 "[ . 1 ]" 5
29 1 3 DT H2'' 1 3 DT H6 3.009 2.009 3.709 3.527 3.417 3.738 0.029 7 0 "[ . 1 ]" 5
30 1 3 DT H1' 1 3 DT H3' 3.699 2.699 4.399 3.887 3.810 3.965 . 0 0 "[ . 1 ]" 5
31 1 3 DT H3' 1 3 DT H6 4.773 3.773 5.473 3.956 3.743 4.128 0.030 5 0 "[ . 1 ]" 5
32 1 4 DT H1' 1 4 DT H4' 4.375 3.375 5.575 3.261 3.147 3.339 0.228 2 0 "[ . 1 ]" 5
33 1 2 DG H8 1 4 DT H6 5.438 4.438 6.138 6.089 5.910 6.154 0.016 11 0 "[ . 1 ]" 5
34 1 3 DT H2' 1 4 DT H6 4.610 3.610 5.310 4.990 4.635 5.351 0.041 6 0 "[ . 1 ]" 5
35 1 4 DT H5' 1 4 DT H6 5.314 4.314 6.514 4.399 4.202 4.884 0.112 7 0 "[ . 1 ]" 5
36 1 4 DT H5'' 1 4 DT H6 4.463 3.463 5.663 3.834 3.399 4.532 0.064 5 0 "[ . 1 ]" 5
37 1 4 DT H4' 1 4 DT H6 5.438 4.438 6.638 4.577 4.438 4.712 0.000 10 0 "[ . 1 ]" 5
38 1 4 DT H1' 1 4 DT H6 3.831 2.831 4.531 3.745 3.724 3.767 . 0 0 "[ . 1 ]" 5
39 1 2 DG H1' 1 4 DT M7 3.765 2.765 4.965 4.917 4.662 5.058 0.093 2 0 "[ . 1 ]" 5
40 1 2 DG H8 1 4 DT M7 4.682 3.682 5.882 5.257 5.039 5.641 . 0 0 "[ . 1 ]" 5
41 1 2 DG H2' 1 4 DT M7 5.791 4.791 6.991 5.335 4.954 5.755 . 0 0 "[ . 1 ]" 5
42 1 2 DG H2'' 1 4 DT M7 4.575 3.575 5.775 4.737 4.424 5.123 . 0 0 "[ . 1 ]" 5
43 1 3 DT M7 1 4 DT M7 5.986 4.986 7.186 5.491 4.978 6.009 0.008 8 0 "[ . 1 ]" 5
44 1 3 DT H2' 1 4 DT M7 3.137 2.137 4.337 3.963 3.618 4.357 0.020 7 0 "[ . 1 ]" 5
45 1 3 DT H2'' 1 4 DT M7 3.696 2.696 4.896 3.211 2.743 3.917 . 0 0 "[ . 1 ]" 5
46 1 3 DT H3' 1 4 DT M7 5.624 4.624 6.824 4.650 4.495 5.207 0.129 2 0 "[ . 1 ]" 5
47 1 2 DG H8 1 4 DT H2' 4.991 3.991 5.691 5.635 5.398 5.773 0.082 10 0 "[ . 1 ]" 5
48 1 4 DT H1' 1 4 DT H2' 3.284 2.284 3.984 3.060 3.053 3.067 . 0 0 "[ . 1 ]" 5
49 1 4 DT H2' 1 4 DT H6 3.542 2.542 4.242 2.455 2.379 2.482 0.163 7 0 "[ . 1 ]" 5
50 1 4 DT H1' 1 4 DT H2'' 2.808 . 3.508 2.421 2.389 2.459 . 0 0 "[ . 1 ]" 5
51 1 4 DT H2'' 1 4 DT H6 3.185 2.185 3.885 3.851 3.773 3.890 0.005 4 0 "[ . 1 ]" 5
52 1 4 DT H1' 1 4 DT H3' 3.804 2.804 4.504 3.822 3.780 3.871 . 0 0 "[ . 1 ]" 5
53 1 5 DG H1' 1 5 DG H8 2.292 . 2.992 2.578 2.518 2.670 . 0 0 "[ . 1 ]" 5
54 1 5 DG H1' 1 5 DG H2' 3.255 2.255 3.955 3.050 3.035 3.062 . 0 0 "[ . 1 ]" 5
55 1 5 DG H2' 1 5 DG H8 4.707 3.707 5.407 4.627 4.563 4.687 . 0 0 "[ . 1 ]" 5
56 1 5 DG H1' 1 5 DG H2'' 2.463 . 3.163 2.390 2.361 2.429 . 0 0 "[ . 1 ]" 5
57 1 5 DG H2'' 1 5 DG H8 4.810 3.810 5.510 4.417 4.301 4.622 . 0 0 "[ . 1 ]" 5
58 1 5 DG H2' 1 5 DG H2'' 1.830 . 2.530 1.758 1.757 1.759 . 0 0 "[ . 1 ]" 5
59 1 5 DG H1' 1 5 DG H3' 3.853 2.853 4.553 3.886 3.824 3.942 . 0 0 "[ . 1 ]" 5
60 1 5 DG H8 1 6 DG H4' 4.947 3.947 6.147 5.347 4.515 6.135 . 0 0 "[ . 1 ]" 5
61 1 5 DG H1' 1 6 DG H8 5.774 4.774 6.474 4.898 4.720 5.491 0.054 2 0 "[ . 1 ]" 5
62 1 5 DG H2' 1 6 DG H8 4.259 3.259 4.959 3.563 3.227 4.091 0.032 11 0 "[ . 1 ]" 5
63 1 5 DG H2'' 1 6 DG H8 2.745 . 3.445 2.992 2.571 3.463 0.018 6 0 "[ . 1 ]" 5
64 1 6 DG H1' 1 6 DG H8 4.309 3.309 5.009 3.872 3.849 3.896 . 0 0 "[ . 1 ]" 5
65 1 6 DG H1' 1 6 DG H2' 3.208 2.208 3.908 3.067 3.061 3.078 . 0 0 "[ . 1 ]" 5
66 1 6 DG H2' 1 6 DG H8 2.940 . 3.640 2.267 2.145 2.390 . 0 0 "[ . 1 ]" 5
67 1 6 DG H1' 1 6 DG H2'' 2.807 . 3.507 2.468 2.426 2.516 . 0 0 "[ . 1 ]" 5
68 1 6 DG H2'' 1 6 DG H8 4.523 3.523 5.223 3.507 3.339 3.748 0.184 11 0 "[ . 1 ]" 5
69 1 6 DG H1' 1 6 DG H3' 3.443 2.443 4.143 3.768 3.653 3.831 . 0 0 "[ . 1 ]" 5
70 1 6 DG H3' 1 6 DG H8 5.172 4.172 5.872 4.478 4.337 4.739 . 0 0 "[ . 1 ]" 5
71 1 7 DT H5' 1 7 DT H6 5.398 4.398 6.598 4.294 4.162 4.638 0.236 8 0 "[ . 1 ]" 5
72 1 7 DT H5'' 1 7 DT H6 4.948 3.948 6.148 5.014 3.750 5.687 0.198 9 0 "[ . 1 ]" 5
73 1 6 DG H4' 1 7 DT M7 6.340 5.340 7.540 7.216 6.105 7.708 0.168 8 0 "[ . 1 ]" 5
74 1 7 DT H1' 1 7 DT H2' 3.179 2.179 3.879 3.035 2.964 3.072 . 0 0 "[ . 1 ]" 5
75 1 7 DT H2' 1 7 DT H6 2.281 . 2.981 1.821 1.774 1.857 . 0 0 "[ . 1 ]" 5
76 1 7 DT H1' 1 7 DT H2'' 2.230 . 2.930 2.362 2.238 2.476 . 0 0 "[ . 1 ]" 5
77 1 7 DT H2'' 1 7 DT H6 2.551 . 3.251 3.257 3.070 3.371 0.120 10 0 "[ . 1 ]" 5
78 1 7 DT H1' 1 7 DT H3' 3.879 2.879 4.579 3.898 3.802 4.016 . 0 0 "[ . 1 ]" 5
79 1 6 DG H2' 1 8 DG H8 4.524 3.524 5.224 4.939 4.418 5.314 0.090 9 0 "[ . 1 ]" 5
80 1 7 DT H6 1 8 DG H8 6.362 5.362 9.362 7.396 7.147 7.626 . 0 0 "[ . 1 ]" 5
81 1 7 DT H2'' 1 8 DG H8 4.063 3.063 4.763 4.867 4.787 5.037 0.274 11 0 "[ . 1 ]" 5
82 1 8 DG H5' 1 8 DG H8 5.290 4.290 6.490 4.852 4.134 5.332 0.156 11 0 "[ . 1 ]" 5
83 1 8 DG H5'' 1 8 DG H8 4.936 3.936 6.136 4.734 4.409 5.325 . 0 0 "[ . 1 ]" 5
84 1 8 DG H4' 1 8 DG H8 4.566 3.566 5.766 4.909 4.814 5.002 . 0 0 "[ . 1 ]" 5
85 1 8 DG H1' 1 8 DG H8 4.001 3.001 4.701 3.874 3.862 3.888 . 0 0 "[ . 1 ]" 5
86 1 8 DG H1' 1 8 DG H2'' 2.183 . 2.883 2.503 2.468 2.528 . 0 0 "[ . 1 ]" 5
87 1 8 DG H2'' 1 8 DG H8 4.328 3.328 5.028 3.798 3.607 4.102 . 0 0 "[ . 1 ]" 5
88 1 8 DG H1' 1 8 DG H2' 3.188 2.188 3.888 3.084 3.076 3.089 . 0 0 "[ . 1 ]" 5
89 1 8 DG H2' 1 8 DG H8 3.149 2.149 3.849 2.389 2.223 2.700 . 0 0 "[ . 1 ]" 5
90 1 8 DG H1' 1 8 DG H3' 3.888 2.888 4.588 3.832 3.806 3.880 . 0 0 "[ . 1 ]" 5
91 1 8 DG H3' 1 8 DG H8 3.456 2.456 4.156 4.281 4.227 4.373 0.217 5 0 "[ . 1 ]" 5
92 1 9 DT H1' 1 9 DT H4' 3.276 2.276 4.476 2.707 2.563 3.058 . 0 0 "[ . 1 ]" 5
93 1 8 DG H4' 1 9 DT H6 3.487 2.487 4.687 4.739 4.690 4.788 0.101 11 0 "[ . 1 ]" 5
94 1 9 DT H5' 1 9 DT H6 4.199 3.199 5.399 5.057 4.926 5.124 . 0 0 "[ . 1 ]" 5
95 1 9 DT H5'' 1 9 DT H6 4.831 3.831 6.031 5.220 5.047 5.432 . 0 0 "[ . 1 ]" 5
96 1 9 DT H4' 1 9 DT H6 4.000 3.000 5.200 4.867 4.686 4.988 . 0 0 "[ . 1 ]" 5
97 1 9 DT H1' 1 9 DT H6 3.475 2.475 4.175 3.774 3.735 3.789 . 0 0 "[ . 1 ]" 5
98 1 8 DG H4' 1 9 DT M7 3.954 2.954 5.154 4.869 4.683 5.013 . 0 0 "[ . 1 ]" 5
99 1 8 DG H1' 1 9 DT M7 3.949 2.949 5.149 4.061 3.863 4.292 . 0 0 "[ . 1 ]" 5
100 1 9 DT H1' 1 9 DT M7 4.625 3.625 5.825 5.161 5.058 5.196 . 0 0 "[ . 1 ]" 5
101 1 9 DT H1' 1 9 DT H2'' 2.125 . 2.825 2.396 2.368 2.448 . 0 0 "[ . 1 ]" 5
102 1 9 DT H2' 1 9 DT H6 2.332 . 3.032 2.376 2.009 2.905 . 0 0 "[ . 1 ]" 5
103 1 9 DT H1' 1 9 DT H2' 3.019 2.019 3.719 3.055 3.046 3.064 . 0 0 "[ . 1 ]" 5
104 1 9 DT H1' 1 9 DT H3' 4.044 3.044 4.744 3.805 3.721 3.863 . 0 0 "[ . 1 ]" 5
105 1 10 DG H5' 1 10 DG H8 4.884 3.884 6.084 6.193 5.579 6.489 0.405 4 0 "[ . 1 ]" 5
106 1 10 DG H1' 1 10 DG H8 3.434 2.434 4.134 2.559 2.422 2.633 0.012 4 0 "[ . 1 ]" 5
107 1 10 DG H1' 1 10 DG H2' 3.200 2.200 3.900 3.029 2.997 3.063 . 0 0 "[ . 1 ]" 5
108 1 10 DG H1' 1 10 DG H2'' 2.889 . 3.589 2.352 2.304 2.434 . 0 0 "[ . 1 ]" 5
109 1 10 DG H2'' 1 10 DG H8 4.902 3.902 5.602 4.475 4.212 4.619 . 0 0 "[ . 1 ]" 5
110 1 10 DG H2' 1 10 DG H2'' 2.878 . 3.578 1.765 1.763 1.768 0.115 8 0 "[ . 1 ]" 5
111 1 10 DG H1' 1 10 DG H3' 3.766 2.766 4.466 3.941 3.834 4.023 . 0 0 "[ . 1 ]" 5
112 1 10 DG H1' 1 11 DG H8 4.479 3.479 5.179 4.745 4.355 5.142 . 0 0 "[ . 1 ]" 5
113 1 10 DG H2' 1 11 DG H8 4.347 3.347 5.047 3.687 3.329 4.218 0.018 9 0 "[ . 1 ]" 5
114 1 10 DG H2'' 1 11 DG H8 2.526 . 3.226 3.122 2.716 3.315 0.089 5 0 "[ . 1 ]" 5
115 1 11 DG H1' 1 11 DG H8 4.297 3.297 4.997 3.849 3.793 3.871 . 0 0 "[ . 1 ]" 5
116 1 11 DG H1' 1 12 DT H6 4.347 3.347 5.047 5.126 5.060 5.179 0.132 9 0 "[ . 1 ]" 5
117 1 11 DG H2' 1 11 DG H8 2.705 . 3.405 2.151 1.912 2.335 . 0 0 "[ . 1 ]" 5
118 1 11 DG H2'' 1 11 DG H8 3.448 2.448 4.148 3.640 3.371 3.872 . 0 0 "[ . 1 ]" 5
119 1 11 DG H1' 1 11 DG H3' 3.887 2.887 4.587 3.928 3.848 4.078 . 0 0 "[ . 1 ]" 5
120 1 11 DG H3' 1 11 DG H8 4.330 3.330 5.030 3.994 3.611 4.206 . 0 0 "[ . 1 ]" 5
121 1 11 DG H2'' 1 12 DT H6 4.129 3.129 4.829 3.260 3.093 3.677 0.036 9 0 "[ . 1 ]" 5
122 1 11 DG H8 1 12 DT H6 5.529 5.000 6.229 6.243 6.077 6.298 0.069 1 0 "[ . 1 ]" 5
123 1 12 DT H1' 1 12 DT H6 3.456 2.456 4.156 3.681 3.666 3.692 . 0 0 "[ . 1 ]" 5
124 1 12 DT H1' 1 12 DT H2' 3.543 2.543 4.243 3.042 3.023 3.065 . 0 0 "[ . 1 ]" 5
125 1 12 DT H1' 1 12 DT H2'' 2.173 . 2.873 2.375 2.339 2.426 . 0 0 "[ . 1 ]" 5
126 1 12 DT H2'' 1 12 DT H6 2.596 . 3.296 3.335 3.302 3.375 0.079 11 0 "[ . 1 ]" 5
127 1 12 DT M7 1 13 DT H1' 4.193 3.193 5.393 5.445 5.424 5.474 0.081 9 0 "[ . 1 ]" 5
128 1 11 DG H8 1 13 DT H6 5.308 4.308 6.008 5.197 5.041 5.406 . 0 0 "[ . 1 ]" 5
129 1 12 DT H2'' 1 13 DT H6 4.118 3.118 4.818 4.590 4.329 4.854 0.036 4 0 "[ . 1 ]" 5
130 1 13 DT H5' 1 13 DT H6 5.445 4.445 6.645 4.727 4.456 5.019 . 0 0 "[ . 1 ]" 5
131 1 13 DT H5'' 1 13 DT H6 3.826 2.826 5.026 3.197 2.877 3.477 . 0 0 "[ . 1 ]" 5
132 1 13 DT H4' 1 13 DT H6 5.006 4.006 6.206 4.642 4.550 4.731 . 0 0 "[ . 1 ]" 5
133 1 13 DT H1' 1 13 DT H6 3.863 2.863 4.563 3.719 3.693 3.737 . 0 0 "[ . 1 ]" 5
134 1 11 DG H1' 1 13 DT M7 5.814 4.814 7.014 4.716 4.680 4.756 0.134 2 0 "[ . 1 ]" 5
135 1 11 DG H8 1 13 DT M7 4.796 3.796 5.996 5.643 5.589 5.680 . 0 0 "[ . 1 ]" 5
136 1 11 DG H2' 1 13 DT M7 5.348 4.348 6.548 5.869 5.603 6.157 . 0 0 "[ . 1 ]" 5
137 1 11 DG H2'' 1 13 DT M7 4.934 3.934 6.134 5.435 5.279 5.814 . 0 0 "[ . 1 ]" 5
138 1 12 DT M7 1 13 DT M7 5.980 4.980 7.180 4.898 4.849 4.919 0.131 5 0 "[ . 1 ]" 5
139 1 12 DT H2' 1 13 DT M7 4.406 3.406 5.606 5.655 5.597 5.718 0.112 4 0 "[ . 1 ]" 5
140 1 12 DT H3' 1 13 DT M7 5.712 4.712 6.912 6.939 6.759 7.012 0.100 6 0 "[ . 1 ]" 5
141 1 11 DG H8 1 13 DT H2' 5.210 4.210 6.410 6.069 5.824 6.280 . 0 0 "[ . 1 ]" 5
142 1 13 DT H2' 1 13 DT H6 3.426 2.426 4.126 2.421 2.374 2.666 0.052 6 0 "[ . 1 ]" 5
143 1 13 DT H1' 1 13 DT H2'' 1.925 . 2.625 2.410 2.371 2.454 . 0 0 "[ . 1 ]" 5
144 1 13 DT H2'' 1 13 DT H6 4.354 3.354 5.054 3.830 3.782 4.032 . 0 0 "[ . 1 ]" 5
145 1 13 DT H3' 1 13 DT H6 4.739 3.739 5.439 4.064 3.884 4.227 . 0 0 "[ . 1 ]" 5
146 1 14 DG H1' 1 14 DG H8 2.798 . 3.498 2.510 2.498 2.534 . 0 0 "[ . 1 ]" 5
147 1 14 DG H1' 1 14 DG H2' 3.055 2.055 3.755 3.044 3.017 3.066 . 0 0 "[ . 1 ]" 5
148 1 14 DG H2' 1 14 DG H8 5.438 4.438 6.138 4.488 4.433 4.581 0.005 8 0 "[ . 1 ]" 5
149 1 14 DG H1' 1 14 DG H2'' 2.835 . 3.535 2.368 2.302 2.423 . 0 0 "[ . 1 ]" 5
150 1 14 DG H2'' 1 14 DG H8 3.482 2.482 4.182 4.165 3.972 4.285 0.103 9 0 "[ . 1 ]" 5
151 1 14 DG H2' 1 14 DG H2'' 2.882 . 3.582 1.766 1.762 1.770 0.120 8 0 "[ . 1 ]" 5
152 1 14 DG H1' 1 14 DG H3' 3.855 2.855 4.555 3.897 3.807 3.979 . 0 0 "[ . 1 ]" 5
153 1 14 DG H8 1 15 DG H4' 3.835 2.835 5.035 5.100 5.073 5.154 0.119 6 0 "[ . 1 ]" 5
154 1 14 DG H8 1 15 DG H1' 4.323 3.323 5.023 4.694 4.098 5.016 . 0 0 "[ . 1 ]" 5
155 1 15 DG H1' 1 15 DG H4' 4.171 3.171 4.871 3.156 3.126 3.268 0.045 2 0 "[ . 1 ]" 5
156 1 9 DT H1' 1 15 DG H8 4.962 3.962 5.662 5.267 4.322 5.713 0.051 1 0 "[ . 1 ]" 5
157 1 14 DG H1' 1 15 DG H8 5.910 4.910 6.610 5.522 4.884 5.995 0.026 4 0 "[ . 1 ]" 5
158 1 14 DG H2' 1 15 DG H8 4.277 3.277 4.977 3.527 3.242 4.083 0.035 6 0 "[ . 1 ]" 5
159 1 14 DG H2'' 1 15 DG H8 3.813 2.813 4.513 3.661 2.991 4.166 . 0 0 "[ . 1 ]" 5
160 1 15 DG H4' 1 15 DG H8 5.625 4.625 6.825 4.884 4.644 5.009 . 0 0 "[ . 1 ]" 5
161 1 15 DG H1' 1 15 DG H8 4.165 3.165 4.865 3.886 3.848 3.898 . 0 0 "[ . 1 ]" 5
162 1 15 DG H1' 1 15 DG H2' 3.167 2.167 3.867 3.061 3.058 3.064 . 0 0 "[ . 1 ]" 5
163 1 15 DG H2' 1 15 DG H8 3.441 2.441 4.141 2.595 2.414 2.962 0.027 5 0 "[ . 1 ]" 5
164 1 15 DG H1' 1 15 DG H2'' 2.482 . 3.182 2.416 2.401 2.428 . 0 0 "[ . 1 ]" 5
165 1 15 DG H2'' 1 15 DG H8 4.071 3.071 4.771 3.965 3.793 4.275 . 0 0 "[ . 1 ]" 5
166 1 15 DG H1' 1 15 DG H3' 3.709 2.709 4.409 3.822 3.800 3.849 . 0 0 "[ . 1 ]" 5
167 1 15 DG H3' 1 15 DG H8 5.081 4.081 5.781 4.491 4.431 4.644 . 0 0 "[ . 1 ]" 5
168 1 2 DG H8 1 3 DT H6 6.000 5.000 6.700 6.704 6.652 6.761 0.061 8 0 "[ . 1 ]" 5
169 1 3 DT H6 1 4 DT H6 6.200 5.400 7.800 6.931 6.489 7.341 . 0 0 "[ . 1 ]" 5
170 1 12 DT H6 1 13 DT H6 6.200 5.400 7.800 5.889 5.804 5.980 . 0 0 "[ . 1 ]" 5
stop_
save_
save_distance_constraint_statistics_6
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 6
_Distance_constraint_stats_list.Constraint_count 24
_Distance_constraint_stats_list.Viol_count 139
_Distance_constraint_stats_list.Viol_total 79.415
_Distance_constraint_stats_list.Viol_max 0.144
_Distance_constraint_stats_list.Viol_rms 0.0382
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0273
_Distance_constraint_stats_list.Viol_average_violations_only 0.0519
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 DG 0.928 0.092 5 0 "[ . 1 ]"
1 2 DG 2.527 0.144 4 0 "[ . 1 ]"
1 5 DG 2.515 0.144 4 0 "[ . 1 ]"
1 6 DG 0.847 0.092 5 0 "[ . 1 ]"
1 10 DG 1.253 0.079 9 0 "[ . 1 ]"
1 11 DG 2.511 0.124 10 0 "[ . 1 ]"
1 14 DG 2.523 0.127 5 0 "[ . 1 ]"
1 15 DG 1.335 0.079 9 0 "[ . 1 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 DG N7 1 15 DG N2 2.800 2.600 3.000 2.807 2.731 2.926 . 0 0 "[ . 1 ]" 6
2 1 1 DG O6 1 15 DG H1 1.800 . 2.000 2.019 2.002 2.062 0.062 5 0 "[ . 1 ]" 6
3 1 1 DG O6 1 15 DG N1 2.800 2.600 3.000 2.905 2.871 2.963 . 0 0 "[ . 1 ]" 6
4 1 6 DG N2 1 10 DG N7 2.800 2.600 3.000 2.937 2.787 3.057 0.057 5 0 "[ . 1 ]" 6
5 1 6 DG H1 1 10 DG O6 1.800 . 2.000 1.937 1.902 2.005 0.005 3 0 "[ . 1 ]" 6
6 1 6 DG N1 1 10 DG O6 2.800 2.600 3.000 2.845 2.792 2.926 . 0 0 "[ . 1 ]" 6
7 1 5 DG N7 1 11 DG N2 2.800 2.600 3.000 2.844 2.748 3.020 0.020 9 0 "[ . 1 ]" 6
8 1 5 DG O6 1 11 DG H1 1.800 . 2.000 2.083 2.057 2.102 0.102 7 0 "[ . 1 ]" 6
9 1 5 DG O6 1 11 DG N1 2.800 2.600 3.000 3.005 2.961 3.032 0.032 7 0 "[ . 1 ]" 6
10 1 2 DG N2 1 14 DG N7 2.800 2.600 3.000 2.792 2.726 2.844 . 0 0 "[ . 1 ]" 6
11 1 2 DG H1 1 14 DG O6 1.800 . 2.000 2.093 2.058 2.127 0.127 5 0 "[ . 1 ]" 6
12 1 2 DG N1 1 14 DG O6 2.800 2.600 3.000 2.994 2.961 3.023 0.023 2 0 "[ . 1 ]" 6
13 1 1 DG N2 1 6 DG N7 2.700 2.500 2.900 2.760 2.691 2.853 . 0 0 "[ . 1 ]" 6
14 1 1 DG H1 1 6 DG O6 1.700 . 1.900 1.962 1.944 1.992 0.092 5 0 "[ . 1 ]" 6
15 1 1 DG N1 1 6 DG O6 2.700 2.500 2.900 2.897 2.862 2.917 0.017 10 0 "[ . 1 ]" 6
16 1 11 DG N7 1 14 DG N2 2.700 2.500 2.900 2.877 2.727 2.979 0.079 5 0 "[ . 1 ]" 6
17 1 11 DG O6 1 14 DG H1 1.700 . 1.900 2.004 1.988 2.024 0.124 10 0 "[ . 1 ]" 6
18 1 11 DG O6 1 14 DG N1 2.700 2.500 2.900 2.901 2.858 2.931 0.031 10 0 "[ . 1 ]" 6
19 1 10 DG N2 1 15 DG N7 2.700 2.500 2.900 2.784 2.640 2.929 0.029 3 0 "[ . 1 ]" 6
20 1 10 DG H1 1 15 DG O6 1.700 . 1.900 1.954 1.940 1.979 0.079 9 0 "[ . 1 ]" 6
21 1 10 DG N1 1 15 DG O6 2.700 2.500 2.900 2.945 2.931 2.962 0.062 9 0 "[ . 1 ]" 6
22 1 2 DG N7 1 5 DG N2 2.700 2.500 2.900 2.798 2.715 2.910 0.010 8 0 "[ . 1 ]" 6
23 1 2 DG O6 1 5 DG H1 1.700 . 1.900 2.013 1.978 2.044 0.144 4 0 "[ . 1 ]" 6
24 1 2 DG O6 1 5 DG N1 2.700 2.500 2.900 2.918 2.910 2.931 0.031 5 0 "[ . 1 ]" 6
stop_
save_
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