NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
373737 |
1dxn   |
4618 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dxn
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 24
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 0.000 0.000 . 0 "[ . 1]"
1 2 DG 0.000 0.000 . 0 "[ . 1]"
1 3 DC 0.000 0.000 . 0 "[ . 1]"
1 4 DA 0.000 0.000 . 0 "[ . 1]"
1 5 DA 0.000 0.000 . 0 "[ . 1]"
1 6 DA 0.000 0.000 . 0 "[ . 1]"
1 7 DT 0.000 0.000 . 0 "[ . 1]"
1 8 DT 0.000 0.000 . 0 "[ . 1]"
1 9 DT 0.000 0.000 . 0 "[ . 1]"
1 10 DG 0.000 0.000 . 0 "[ . 1]"
1 11 DC 0.000 0.000 . 0 "[ . 1]"
1 12 DG 0.000 0.000 . 0 "[ . 1]"
2 1 DC 0.000 0.000 . 0 "[ . 1]"
2 2 DG 0.000 0.000 . 0 "[ . 1]"
2 3 DC 0.000 0.000 . 0 "[ . 1]"
2 4 DA 0.000 0.000 . 0 "[ . 1]"
2 5 DA 0.000 0.000 . 0 "[ . 1]"
2 6 DA 0.000 0.000 . 0 "[ . 1]"
2 7 DT 0.000 0.000 . 0 "[ . 1]"
2 8 DT 0.000 0.000 . 0 "[ . 1]"
2 9 DT 0.000 0.000 . 0 "[ . 1]"
2 10 DG 0.000 0.000 . 0 "[ . 1]"
2 11 DC 0.000 0.000 . 0 "[ . 1]"
2 12 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 12 DG H1' 1 12 DG H4' 2.970 2.170 3.770 3.119 2.829 3.615 . 0 0 "[ . 1]" 1
2 1 11 DC H1' 1 11 DC H4' 3.290 2.490 4.090 2.566 2.516 2.616 . 0 0 "[ . 1]" 1
3 1 10 DG H1' 1 10 DG H4' 3.110 2.310 3.910 2.705 2.671 2.725 . 0 0 "[ . 1]" 1
4 1 9 DT H1' 1 9 DT H4' 2.970 2.170 3.770 2.430 2.417 2.450 . 0 0 "[ . 1]" 1
5 1 8 DT H1' 1 8 DT H4' 2.810 2.010 3.610 2.868 2.859 2.874 . 0 0 "[ . 1]" 1
6 1 7 DT H1' 1 7 DT H4' 2.540 . 3.340 3.132 3.112 3.152 . 0 0 "[ . 1]" 1
7 1 6 DA H1' 1 6 DA H4' 2.610 . 3.410 3.324 3.235 3.377 . 0 0 "[ . 1]" 1
8 1 5 DA H1' 1 5 DA H4' 2.840 2.040 3.640 3.530 3.518 3.540 . 0 0 "[ . 1]" 1
9 1 4 DA H1' 1 4 DA H4' 2.650 . 3.450 2.513 2.479 2.542 . 0 0 "[ . 1]" 1
10 1 3 DC H1' 1 3 DC H4' 3.320 2.520 4.120 3.500 3.475 3.526 . 0 0 "[ . 1]" 1
11 1 2 DG H1' 1 2 DG H4' 3.150 2.350 3.950 2.765 2.732 2.787 . 0 0 "[ . 1]" 1
12 1 1 DC H1' 1 1 DC H4' 3.020 2.220 3.820 2.973 2.855 3.487 . 0 0 "[ . 1]" 1
13 2 12 DG H1' 2 12 DG H4' 2.970 2.170 3.770 3.214 2.905 3.595 . 0 0 "[ . 1]" 1
14 2 11 DC H1' 2 11 DC H4' 3.290 2.490 4.090 2.571 2.538 2.603 . 0 0 "[ . 1]" 1
15 2 10 DG H1' 2 10 DG H4' 3.110 2.310 3.910 2.704 2.683 2.741 . 0 0 "[ . 1]" 1
16 2 9 DT H1' 2 9 DT H4' 2.970 2.170 3.770 2.439 2.417 2.455 . 0 0 "[ . 1]" 1
17 2 8 DT H1' 2 8 DT H4' 2.810 2.010 3.610 2.864 2.845 2.873 . 0 0 "[ . 1]" 1
18 2 7 DT H1' 2 7 DT H4' 2.540 . 3.340 3.139 3.106 3.176 . 0 0 "[ . 1]" 1
19 2 6 DA H1' 2 6 DA H4' 2.610 . 3.410 3.283 3.156 3.381 . 0 0 "[ . 1]" 1
20 2 5 DA H1' 2 5 DA H4' 2.840 2.040 3.640 3.524 3.505 3.539 . 0 0 "[ . 1]" 1
21 2 4 DA H1' 2 4 DA H4' 2.650 . 3.450 2.523 2.491 2.547 . 0 0 "[ . 1]" 1
22 2 3 DC H1' 2 3 DC H4' 3.320 2.520 4.120 3.502 3.467 3.629 . 0 0 "[ . 1]" 1
23 2 2 DG H1' 2 2 DG H4' 3.150 2.350 3.950 2.771 2.741 2.791 . 0 0 "[ . 1]" 1
24 2 1 DC H1' 2 1 DC H4' 3.020 2.220 3.820 2.919 2.848 3.194 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 46
_Distance_constraint_stats_list.Viol_count 41
_Distance_constraint_stats_list.Viol_total 197.351
_Distance_constraint_stats_list.Viol_max 0.608
_Distance_constraint_stats_list.Viol_rms 0.1423
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0429
_Distance_constraint_stats_list.Viol_average_violations_only 0.4813
_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 0.000 0.000 . 0 "[ . 1]"
1 2 DG 0.006 0.006 2 0 "[ . 1]"
1 3 DC 0.006 0.006 2 0 "[ . 1]"
1 4 DA 5.639 0.579 3 10 [**+***-***]
1 5 DA 5.639 0.579 3 10 [**+***-***]
1 6 DA 0.000 0.000 . 0 "[ . 1]"
1 7 DT 0.000 0.000 . 0 "[ . 1]"
1 8 DT 0.000 0.000 . 0 "[ . 1]"
1 9 DT 0.000 0.000 . 0 "[ . 1]"
1 10 DG 4.485 0.608 4 3 "[ +. *-1]"
1 11 DC 4.485 0.608 4 3 "[ +. *-1]"
1 12 DG 0.000 0.000 . 0 "[ . 1]"
2 1 DC 0.000 0.000 . 0 "[ . 1]"
2 2 DG 0.000 0.000 . 0 "[ . 1]"
2 3 DC 0.000 0.000 . 0 "[ . 1]"
2 4 DA 5.725 0.601 7 10 [******+**-]
2 5 DA 5.725 0.601 7 10 [******+**-]
2 6 DA 0.000 0.000 . 0 "[ . 1]"
2 7 DT 0.000 0.000 . 0 "[ . 1]"
2 8 DT 0.000 0.000 . 0 "[ . 1]"
2 9 DT 0.000 0.000 . 0 "[ . 1]"
2 10 DG 3.880 0.496 9 0 "[ . 1]"
2 11 DC 3.880 0.496 9 0 "[ . 1]"
2 12 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 12 DG H1' 1 12 DG H8 3.920 3.120 4.720 3.893 3.867 3.934 . 0 0 "[ . 1]" 2
2 1 11 DC H1' 1 12 DG H8 4.350 2.950 5.750 3.747 3.449 4.222 . 0 0 "[ . 1]" 2
3 1 11 DC H1' 1 11 DC H6 3.790 2.990 4.590 3.736 3.705 3.761 . 0 0 "[ . 1]" 2
4 1 10 DG H1' 1 11 DC H6 3.080 2.280 3.880 4.329 4.162 4.488 0.608 4 3 "[ +. *-1]" 2
5 1 10 DG H1' 1 10 DG H8 3.800 3.000 4.600 3.863 3.848 3.872 . 0 0 "[ . 1]" 2
6 1 9 DT H1' 1 10 DG H8 4.020 3.220 4.820 3.865 3.731 3.940 . 0 0 "[ . 1]" 2
7 1 9 DT H1' 1 9 DT H6 3.770 2.970 4.570 3.704 3.696 3.711 . 0 0 "[ . 1]" 2
8 1 8 DT H1' 1 9 DT H6 4.000 2.600 5.400 4.304 4.264 4.355 . 0 0 "[ . 1]" 2
9 1 8 DT H1' 1 8 DT H6 3.760 2.960 4.560 3.640 3.622 3.646 . 0 0 "[ . 1]" 2
10 1 7 DT H1' 1 8 DT H6 4.490 3.090 5.890 4.505 4.434 4.548 . 0 0 "[ . 1]" 2
11 1 7 DT H1' 1 7 DT H6 3.760 2.960 4.560 3.584 3.578 3.589 . 0 0 "[ . 1]" 2
12 1 6 DA H1' 1 7 DT H6 4.060 2.660 5.460 4.677 4.664 4.684 . 0 0 "[ . 1]" 2
13 1 6 DA H1' 1 6 DA H8 3.540 2.740 4.340 3.867 3.855 3.875 . 0 0 "[ . 1]" 2
14 1 5 DA H1' 1 6 DA H8 4.050 2.650 5.450 4.923 4.899 4.948 . 0 0 "[ . 1]" 2
15 1 5 DA H1' 1 5 DA H8 3.900 3.100 4.700 4.008 3.998 4.024 . 0 0 "[ . 1]" 2
16 1 4 DA H1' 1 5 DA H8 3.060 2.260 3.860 4.424 4.404 4.439 0.579 3 10 [**+***-***] 2
17 1 4 DA H1' 1 4 DA H8 4.210 2.810 5.610 3.867 3.816 3.893 . 0 0 "[ . 1]" 2
18 1 3 DC H1' 1 4 DA H8 3.980 3.180 4.780 3.484 3.470 3.518 . 0 0 "[ . 1]" 2
19 1 3 DC H1' 1 3 DC H6 3.800 3.000 4.600 3.797 3.782 3.815 . 0 0 "[ . 1]" 2
20 1 2 DG H1' 1 3 DC H6 3.620 2.820 4.420 2.974 2.814 3.115 0.006 2 0 "[ . 1]" 2
21 1 2 DG H1' 1 2 DG H8 3.910 3.110 4.710 3.860 3.847 3.871 . 0 0 "[ . 1]" 2
22 1 1 DC H1' 1 2 DG H8 4.100 2.700 5.500 4.287 4.235 4.393 . 0 0 "[ . 1]" 2
23 1 1 DC H1' 1 1 DC H6 3.770 2.970 4.570 3.678 3.629 3.699 . 0 0 "[ . 1]" 2
24 2 12 DG H1' 2 12 DG H8 3.920 3.120 4.720 3.885 3.868 3.933 . 0 0 "[ . 1]" 2
25 2 11 DC H1' 2 12 DG H8 4.350 2.950 5.750 3.726 3.425 4.165 . 0 0 "[ . 1]" 2
26 2 11 DC H1' 2 11 DC H6 3.790 2.990 4.590 3.733 3.719 3.748 . 0 0 "[ . 1]" 2
27 2 10 DG H1' 2 11 DC H6 3.080 2.280 3.880 4.268 4.085 4.376 0.496 9 0 "[ . 1]" 2
28 2 10 DG H1' 2 10 DG H8 3.800 3.000 4.600 3.865 3.857 3.879 . 0 0 "[ . 1]" 2
29 2 9 DT H1' 2 10 DG H8 4.020 3.220 4.820 3.844 3.634 3.951 . 0 0 "[ . 1]" 2
30 2 9 DT H1' 2 9 DT H6 3.770 2.970 4.570 3.707 3.695 3.716 . 0 0 "[ . 1]" 2
31 2 8 DT H1' 2 9 DT H6 4.000 2.600 5.400 4.290 4.225 4.335 . 0 0 "[ . 1]" 2
32 2 8 DT H1' 2 8 DT H6 3.760 2.960 4.560 3.643 3.633 3.656 . 0 0 "[ . 1]" 2
33 2 7 DT H1' 2 8 DT H6 4.490 3.090 5.890 4.518 4.467 4.554 . 0 0 "[ . 1]" 2
34 2 7 DT H1' 2 7 DT H6 3.760 2.960 4.560 3.584 3.569 3.592 . 0 0 "[ . 1]" 2
35 2 6 DA H1' 2 7 DT H6 4.060 2.660 5.460 4.681 4.671 4.691 . 0 0 "[ . 1]" 2
36 2 6 DA H1' 2 6 DA H8 3.540 2.740 4.340 3.863 3.843 3.878 . 0 0 "[ . 1]" 2
37 2 5 DA H1' 2 6 DA H8 4.050 2.650 5.450 4.932 4.895 5.018 . 0 0 "[ . 1]" 2
38 2 5 DA H1' 2 5 DA H8 3.900 3.100 4.700 4.009 4.003 4.019 . 0 0 "[ . 1]" 2
39 2 4 DA H1' 2 5 DA H8 3.060 2.260 3.860 4.432 4.415 4.461 0.601 7 10 [******+**-] 2
40 2 4 DA H1' 2 4 DA H8 4.210 2.810 5.610 3.869 3.845 3.891 . 0 0 "[ . 1]" 2
41 2 3 DC H1' 2 4 DA H8 3.980 3.180 4.780 3.470 3.404 3.503 . 0 0 "[ . 1]" 2
42 2 3 DC H1' 2 3 DC H6 3.800 3.000 4.600 3.802 3.785 3.816 . 0 0 "[ . 1]" 2
43 2 2 DG H1' 2 3 DC H6 3.620 2.820 4.420 3.025 2.884 3.176 . 0 0 "[ . 1]" 2
44 2 2 DG H1' 2 2 DG H8 3.910 3.110 4.710 3.858 3.817 3.879 . 0 0 "[ . 1]" 2
45 2 1 DC H1' 2 2 DG H8 4.100 2.700 5.500 4.256 4.149 4.380 . 0 0 "[ . 1]" 2
46 2 1 DC H1' 2 1 DC H6 3.770 2.970 4.570 3.689 3.654 3.714 . 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 6
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 7 DT 0.000 0.000 . 0 "[ . 1]"
1 8 DT 0.000 0.000 . 0 "[ . 1]"
1 9 DT 0.000 0.000 . 0 "[ . 1]"
2 7 DT 0.000 0.000 . 0 "[ . 1]"
2 8 DT 0.000 0.000 . 0 "[ . 1]"
2 9 DT 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 7 DT H6 1 7 DT M7 3.000 . 5.000 2.461 2.456 2.467 . 0 0 "[ . 1]" 3
2 1 8 DT H6 1 8 DT M7 3.000 . 5.000 2.433 2.429 2.442 . 0 0 "[ . 1]" 3
3 1 9 DT H6 1 9 DT M7 3.000 . 5.000 2.384 2.379 2.390 . 0 0 "[ . 1]" 3
4 2 7 DT H6 2 7 DT M7 3.000 . 5.000 2.463 2.457 2.468 . 0 0 "[ . 1]" 3
5 2 8 DT H6 2 8 DT M7 3.000 . 5.000 2.434 2.421 2.444 . 0 0 "[ . 1]" 3
6 2 9 DT H6 2 9 DT M7 3.000 . 5.000 2.383 2.377 2.391 . 0 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 46
_Distance_constraint_stats_list.Viol_count 19
_Distance_constraint_stats_list.Viol_total 12.478
_Distance_constraint_stats_list.Viol_max 0.118
_Distance_constraint_stats_list.Viol_rms 0.0143
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0027
_Distance_constraint_stats_list.Viol_average_violations_only 0.0657
_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 0.000 0.000 . 0 "[ . 1]"
1 2 DG 0.000 0.000 . 0 "[ . 1]"
1 3 DC 0.000 0.000 . 0 "[ . 1]"
1 4 DA 0.000 0.000 . 0 "[ . 1]"
1 5 DA 0.667 0.118 2 0 "[ . 1]"
1 6 DA 0.000 0.000 . 0 "[ . 1]"
1 7 DT 0.000 0.000 . 0 "[ . 1]"
1 8 DT 0.000 0.000 . 0 "[ . 1]"
1 9 DT 0.000 0.000 . 0 "[ . 1]"
1 10 DG 0.000 0.000 . 0 "[ . 1]"
1 11 DC 0.000 0.000 . 0 "[ . 1]"
1 12 DG 0.000 0.000 . 0 "[ . 1]"
2 1 DC 0.000 0.000 . 0 "[ . 1]"
2 2 DG 0.000 0.000 . 0 "[ . 1]"
2 3 DC 0.000 0.000 . 0 "[ . 1]"
2 4 DA 0.000 0.000 . 0 "[ . 1]"
2 5 DA 0.581 0.089 10 0 "[ . 1]"
2 6 DA 0.000 0.000 . 0 "[ . 1]"
2 7 DT 0.000 0.000 . 0 "[ . 1]"
2 8 DT 0.000 0.000 . 0 "[ . 1]"
2 9 DT 0.000 0.000 . 0 "[ . 1]"
2 10 DG 0.000 0.000 . 0 "[ . 1]"
2 11 DC 0.000 0.000 . 0 "[ . 1]"
2 12 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 12 DG H3' 1 12 DG H8 4.550 3.150 5.950 4.839 4.425 5.020 . 0 0 "[ . 1]" 4
2 1 11 DC H3' 1 11 DC H6 4.110 2.710 5.510 4.348 4.122 4.542 . 0 0 "[ . 1]" 4
3 1 10 DG H3' 1 10 DG H8 4.510 3.110 5.910 4.497 4.463 4.538 . 0 0 "[ . 1]" 4
4 1 9 DT H3' 1 9 DT H6 3.670 2.870 4.470 3.754 3.652 3.849 . 0 0 "[ . 1]" 4
5 1 8 DT H3' 1 8 DT H6 3.880 3.080 4.680 4.110 4.071 4.151 . 0 0 "[ . 1]" 4
6 1 7 DT H3' 1 7 DT H6 3.600 2.800 4.400 3.696 3.669 3.727 . 0 0 "[ . 1]" 4
7 1 6 DA H3' 1 6 DA H8 3.200 2.400 4.000 3.181 3.159 3.201 . 0 0 "[ . 1]" 4
8 1 5 DA H3' 1 5 DA H8 3.200 2.400 4.000 2.333 2.282 2.399 0.118 2 0 "[ . 1]" 4
9 1 4 DA H3' 1 4 DA H8 3.800 2.400 5.200 3.501 3.383 3.840 . 0 0 "[ . 1]" 4
10 1 3 DC H3' 1 3 DC H6 4.300 2.900 5.700 4.452 4.399 4.523 . 0 0 "[ . 1]" 4
11 1 2 DG H3' 1 2 DG H8 4.430 3.030 5.830 4.455 4.385 4.513 . 0 0 "[ . 1]" 4
12 1 1 DC H3' 1 1 DC H6 4.320 2.920 5.720 4.499 4.276 4.788 . 0 0 "[ . 1]" 4
13 2 12 DG H3' 2 12 DG H8 4.550 3.150 5.950 4.756 4.403 4.920 . 0 0 "[ . 1]" 4
14 2 11 DC H3' 2 11 DC H6 4.110 2.710 5.510 4.339 4.073 4.519 . 0 0 "[ . 1]" 4
15 2 10 DG H3' 2 10 DG H8 4.510 3.110 5.910 4.507 4.476 4.544 . 0 0 "[ . 1]" 4
16 2 9 DT H3' 2 9 DT H6 3.670 2.870 4.470 3.839 3.764 3.915 . 0 0 "[ . 1]" 4
17 2 8 DT H3' 2 8 DT H6 3.880 3.080 4.680 4.101 4.074 4.131 . 0 0 "[ . 1]" 4
18 2 7 DT H3' 2 7 DT H6 3.600 2.800 4.400 3.698 3.670 3.758 . 0 0 "[ . 1]" 4
19 2 6 DA H3' 2 6 DA H8 3.200 2.400 4.000 3.189 3.159 3.231 . 0 0 "[ . 1]" 4
20 2 5 DA H3' 2 5 DA H8 3.200 2.400 4.000 2.346 2.311 2.444 0.089 10 0 "[ . 1]" 4
21 2 4 DA H3' 2 4 DA H8 3.800 2.400 5.200 3.472 3.356 3.674 . 0 0 "[ . 1]" 4
22 2 3 DC H3' 2 3 DC H6 4.300 2.900 5.700 4.452 4.362 4.511 . 0 0 "[ . 1]" 4
23 2 2 DG H3' 2 2 DG H8 4.430 3.030 5.830 4.478 4.440 4.525 . 0 0 "[ . 1]" 4
24 2 1 DC H3' 2 1 DC H6 4.320 2.920 5.720 4.517 4.223 4.780 . 0 0 "[ . 1]" 4
25 1 11 DC H3' 1 12 DG H8 4.800 3.400 6.200 5.377 4.866 5.659 . 0 0 "[ . 1]" 4
26 1 10 DG H3' 1 11 DC H6 4.890 3.490 6.290 5.155 5.020 5.228 . 0 0 "[ . 1]" 4
27 1 9 DT H3' 1 10 DG H8 4.650 3.250 6.050 5.306 5.267 5.386 . 0 0 "[ . 1]" 4
28 1 8 DT H3' 1 9 DT H6 4.630 3.230 6.030 4.615 4.538 4.695 . 0 0 "[ . 1]" 4
29 1 7 DT H3' 1 8 DT H6 4.950 3.550 6.350 4.622 4.552 4.695 . 0 0 "[ . 1]" 4
30 1 6 DA H3' 1 7 DT H6 4.020 2.620 5.420 3.501 3.479 3.550 . 0 0 "[ . 1]" 4
31 1 5 DA H3' 1 6 DA H8 3.800 2.400 5.200 2.786 2.719 2.869 . 0 0 "[ . 1]" 4
32 1 4 DA H3' 1 5 DA H8 3.800 2.400 5.200 4.333 4.233 4.509 . 0 0 "[ . 1]" 4
33 1 3 DC H3' 1 4 DA H8 4.900 3.500 6.300 5.509 5.499 5.520 . 0 0 "[ . 1]" 4
34 1 2 DG H3' 1 3 DC H6 4.880 3.480 6.280 4.948 4.835 4.991 . 0 0 "[ . 1]" 4
35 1 1 DC H3' 1 2 DG H8 4.700 3.300 6.100 5.209 5.090 5.428 . 0 0 "[ . 1]" 4
36 2 11 DC H3' 2 12 DG H8 4.800 3.400 6.200 5.350 4.833 5.660 . 0 0 "[ . 1]" 4
37 2 10 DG H3' 2 11 DC H6 4.890 3.490 6.290 5.196 5.141 5.254 . 0 0 "[ . 1]" 4
38 2 9 DT H3' 2 10 DG H8 4.650 3.250 6.050 5.324 5.269 5.456 . 0 0 "[ . 1]" 4
39 2 8 DT H3' 2 9 DT H6 4.630 3.230 6.030 4.624 4.556 4.726 . 0 0 "[ . 1]" 4
40 2 7 DT H3' 2 8 DT H6 4.950 3.550 6.350 4.595 4.539 4.664 . 0 0 "[ . 1]" 4
41 2 6 DA H3' 2 7 DT H6 4.020 2.620 5.420 3.519 3.458 3.616 . 0 0 "[ . 1]" 4
42 2 5 DA H3' 2 6 DA H8 3.800 2.400 5.200 2.809 2.731 2.972 . 0 0 "[ . 1]" 4
43 2 4 DA H3' 2 5 DA H8 3.800 2.400 5.200 4.336 4.253 4.450 . 0 0 "[ . 1]" 4
44 2 3 DC H3' 2 4 DA H8 4.900 3.500 6.300 5.517 5.500 5.538 . 0 0 "[ . 1]" 4
45 2 2 DG H3' 2 3 DC H6 4.880 3.480 6.280 4.923 4.800 5.040 . 0 0 "[ . 1]" 4
46 2 1 DC H3' 2 2 DG H8 4.700 3.300 6.100 5.254 5.121 5.529 . 0 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 10
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 6 DA 0.000 0.000 . 0 "[ . 1]"
1 7 DT 0.000 0.000 . 0 "[ . 1]"
1 8 DT 0.000 0.000 . 0 "[ . 1]"
1 9 DT 0.000 0.000 . 0 "[ . 1]"
2 6 DA 0.000 0.000 . 0 "[ . 1]"
2 7 DT 0.000 0.000 . 0 "[ . 1]"
2 8 DT 0.000 0.000 . 0 "[ . 1]"
2 9 DT 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 6 DA H1' 1 7 DT M7 5.000 3.000 7.000 4.538 4.524 4.549 . 0 0 "[ . 1]" 5
2 1 8 DT H1' 1 8 DT M7 5.000 3.000 7.000 5.190 5.180 5.196 . 0 0 "[ . 1]" 5
3 1 7 DT H1' 1 8 DT M7 5.000 3.000 7.000 4.366 4.265 4.436 . 0 0 "[ . 1]" 5
4 1 9 DT H1' 1 9 DT M7 5.000 3.000 7.000 5.191 5.187 5.199 . 0 0 "[ . 1]" 5
5 1 8 DT H1' 1 9 DT M7 4.000 2.500 6.500 4.513 4.471 4.549 . 0 0 "[ . 1]" 5
6 2 6 DA H1' 2 7 DT M7 5.000 3.000 7.000 4.533 4.495 4.556 . 0 0 "[ . 1]" 5
7 2 8 DT H1' 2 8 DT M7 5.000 3.000 7.000 5.191 5.183 5.199 . 0 0 "[ . 1]" 5
8 2 7 DT H1' 2 8 DT M7 5.000 3.000 7.000 4.388 4.309 4.452 . 0 0 "[ . 1]" 5
9 2 9 DT H1' 2 9 DT M7 5.000 3.000 7.000 5.192 5.187 5.201 . 0 0 "[ . 1]" 5
10 2 8 DT H1' 2 9 DT M7 4.000 2.500 6.500 4.499 4.458 4.534 . 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 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 0.000 0.000 . 0 "[ . 1]"
1 2 DG 0.000 0.000 . 0 "[ . 1]"
1 3 DC 0.000 0.000 . 0 "[ . 1]"
1 4 DA 0.000 0.000 . 0 "[ . 1]"
1 5 DA 0.000 0.000 . 0 "[ . 1]"
1 6 DA 0.000 0.000 . 0 "[ . 1]"
1 7 DT 0.000 0.000 . 0 "[ . 1]"
1 8 DT 0.000 0.000 . 0 "[ . 1]"
1 9 DT 0.000 0.000 . 0 "[ . 1]"
1 10 DG 0.000 0.000 . 0 "[ . 1]"
1 11 DC 0.000 0.000 . 0 "[ . 1]"
1 12 DG 0.000 0.000 . 0 "[ . 1]"
2 1 DC 0.000 0.000 . 0 "[ . 1]"
2 2 DG 0.000 0.000 . 0 "[ . 1]"
2 3 DC 0.000 0.000 . 0 "[ . 1]"
2 4 DA 0.000 0.000 . 0 "[ . 1]"
2 5 DA 0.000 0.000 . 0 "[ . 1]"
2 6 DA 0.000 0.000 . 0 "[ . 1]"
2 7 DT 0.000 0.000 . 0 "[ . 1]"
2 8 DT 0.000 0.000 . 0 "[ . 1]"
2 9 DT 0.000 0.000 . 0 "[ . 1]"
2 10 DG 0.000 0.000 . 0 "[ . 1]"
2 11 DC 0.000 0.000 . 0 "[ . 1]"
2 12 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 12 DG H2' 1 12 DG H4' 3.710 2.910 4.510 3.492 3.296 3.690 . 0 0 "[ . 1]" 6
2 1 11 DC Q2' 1 11 DC H4' 3.690 2.890 4.490 3.335 3.287 3.371 . 0 0 "[ . 1]" 6
3 1 10 DG Q2' 1 10 DG H4' 3.620 2.820 4.420 3.358 3.350 3.363 . 0 0 "[ . 1]" 6
4 1 9 DT Q2' 1 9 DT H4' 3.700 2.900 4.500 3.194 3.166 3.226 . 0 0 "[ . 1]" 6
5 1 8 DT Q2' 1 8 DT H4' 3.810 3.170 4.610 3.381 3.375 3.386 . 0 0 "[ . 1]" 6
6 1 7 DT Q2' 1 7 DT H4' 3.750 2.950 4.400 3.334 3.322 3.345 . 0 0 "[ . 1]" 6
7 1 6 DA H2' 1 6 DA H4' 3.620 2.820 4.420 3.827 3.779 3.851 . 0 0 "[ . 1]" 6
8 1 5 DA H2' 1 5 DA H4' 3.800 3.000 4.600 3.723 3.714 3.735 . 0 0 "[ . 1]" 6
9 1 4 DA H2' 1 4 DA H4' 3.870 3.070 4.670 3.693 3.680 3.716 . 0 0 "[ . 1]" 6
10 1 3 DC Q2' 1 3 DC H4' 3.700 2.900 4.500 3.487 3.479 3.492 . 0 0 "[ . 1]" 6
11 1 2 DG Q2' 1 2 DG H4' 3.610 2.810 4.410 3.375 3.370 3.379 . 0 0 "[ . 1]" 6
12 1 1 DC Q2' 1 1 DC H4' 3.690 2.890 4.490 3.499 3.467 3.547 . 0 0 "[ . 1]" 6
13 2 12 DG H2' 2 12 DG H4' 3.710 2.910 4.510 3.683 3.666 3.704 . 0 0 "[ . 1]" 6
14 2 11 DC Q2' 2 11 DC H4' 3.690 2.890 4.490 3.335 3.278 3.365 . 0 0 "[ . 1]" 6
15 2 10 DG Q2' 2 10 DG H4' 3.620 2.820 4.420 3.360 3.356 3.364 . 0 0 "[ . 1]" 6
16 2 9 DT Q2' 2 9 DT H4' 3.700 2.900 4.500 3.222 3.200 3.243 . 0 0 "[ . 1]" 6
17 2 8 DT Q2' 2 8 DT H4' 3.810 3.170 4.610 3.379 3.373 3.386 . 0 0 "[ . 1]" 6
18 2 7 DT Q2' 2 7 DT H4' 3.750 2.950 4.400 3.337 3.320 3.366 . 0 0 "[ . 1]" 6
19 2 6 DA H2' 2 6 DA H4' 3.620 2.820 4.420 3.806 3.737 3.850 . 0 0 "[ . 1]" 6
20 2 5 DA H2' 2 5 DA H4' 3.800 3.000 4.600 3.730 3.716 3.755 . 0 0 "[ . 1]" 6
21 2 4 DA H2' 2 4 DA H4' 3.870 3.070 4.670 3.694 3.678 3.713 . 0 0 "[ . 1]" 6
22 2 3 DC Q2' 2 3 DC H4' 3.700 2.900 4.500 3.490 3.483 3.496 . 0 0 "[ . 1]" 6
23 2 2 DG Q2' 2 2 DG H4' 3.610 2.810 4.410 3.376 3.369 3.386 . 0 0 "[ . 1]" 6
24 2 1 DC Q2' 2 1 DC H4' 3.690 2.890 4.490 3.498 3.474 3.526 . 0 0 "[ . 1]" 6
stop_
save_
save_distance_constraint_statistics_7
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 7
_Distance_constraint_stats_list.Constraint_count 24
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 0.000 0.000 . 0 "[ . 1]"
1 2 DG 0.000 0.000 . 0 "[ . 1]"
1 3 DC 0.000 0.000 . 0 "[ . 1]"
1 4 DA 0.000 0.000 . 0 "[ . 1]"
1 5 DA 0.000 0.000 . 0 "[ . 1]"
1 6 DA 0.000 0.000 . 0 "[ . 1]"
1 7 DT 0.000 0.000 . 0 "[ . 1]"
1 8 DT 0.000 0.000 . 0 "[ . 1]"
1 9 DT 0.000 0.000 . 0 "[ . 1]"
1 10 DG 0.000 0.000 . 0 "[ . 1]"
1 11 DC 0.000 0.000 . 0 "[ . 1]"
1 12 DG 0.000 0.000 . 0 "[ . 1]"
2 1 DC 0.000 0.000 . 0 "[ . 1]"
2 2 DG 0.000 0.000 . 0 "[ . 1]"
2 3 DC 0.000 0.000 . 0 "[ . 1]"
2 4 DA 0.000 0.000 . 0 "[ . 1]"
2 5 DA 0.000 0.000 . 0 "[ . 1]"
2 6 DA 0.000 0.000 . 0 "[ . 1]"
2 7 DT 0.000 0.000 . 0 "[ . 1]"
2 8 DT 0.000 0.000 . 0 "[ . 1]"
2 9 DT 0.000 0.000 . 0 "[ . 1]"
2 10 DG 0.000 0.000 . 0 "[ . 1]"
2 11 DC 0.000 0.000 . 0 "[ . 1]"
2 12 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 12 DG H1' 1 12 DG H3' 3.630 2.830 4.430 3.703 3.640 3.881 . 0 0 "[ . 1]" 7
2 1 11 DC H1' 1 11 DC H3' 3.780 2.980 4.580 3.721 3.641 3.796 . 0 0 "[ . 1]" 7
3 1 10 DG H1' 1 10 DG H3' 3.670 2.870 4.470 3.768 3.752 3.786 . 0 0 "[ . 1]" 7
4 1 9 DT H1' 1 9 DT H3' 3.710 2.910 4.510 3.793 3.772 3.810 . 0 0 "[ . 1]" 7
5 1 8 DT H1' 1 8 DT H3' 3.650 2.850 4.450 3.796 3.772 3.816 . 0 0 "[ . 1]" 7
6 1 7 DT H1' 1 7 DT H3' 3.800 3.000 4.600 4.094 4.087 4.103 . 0 0 "[ . 1]" 7
7 1 6 DA H1' 1 6 DA H3' 3.780 2.980 4.580 3.836 3.829 3.844 . 0 0 "[ . 1]" 7
8 1 5 DA H1' 1 5 DA H3' 3.830 3.030 4.630 3.720 3.703 3.738 . 0 0 "[ . 1]" 7
9 1 4 DA H1' 1 4 DA H3' 3.780 2.980 4.580 3.698 3.686 3.705 . 0 0 "[ . 1]" 7
10 1 3 DC H1' 1 3 DC H3' 3.540 2.740 4.340 3.958 3.935 3.979 . 0 0 "[ . 1]" 7
11 1 2 DG H1' 1 2 DG H3' 3.720 2.920 4.520 3.723 3.697 3.742 . 0 0 "[ . 1]" 7
12 1 1 DC H1' 1 1 DC H3' 3.690 2.890 4.490 3.859 3.720 3.932 . 0 0 "[ . 1]" 7
13 2 12 DG H1' 2 12 DG H3' 3.630 2.830 4.430 3.738 3.658 3.884 . 0 0 "[ . 1]" 7
14 2 11 DC H1' 2 11 DC H3' 3.780 2.980 4.580 3.721 3.633 3.812 . 0 0 "[ . 1]" 7
15 2 10 DG H1' 2 10 DG H3' 3.670 2.870 4.470 3.765 3.740 3.778 . 0 0 "[ . 1]" 7
16 2 9 DT H1' 2 9 DT H3' 3.710 2.910 4.510 3.778 3.747 3.797 . 0 0 "[ . 1]" 7
17 2 8 DT H1' 2 8 DT H3' 3.650 2.850 4.450 3.801 3.787 3.820 . 0 0 "[ . 1]" 7
18 2 7 DT H1' 2 7 DT H3' 3.800 3.000 4.600 4.095 4.090 4.103 . 0 0 "[ . 1]" 7
19 2 6 DA H1' 2 6 DA H3' 3.780 2.980 4.580 3.833 3.814 3.853 . 0 0 "[ . 1]" 7
20 2 5 DA H1' 2 5 DA H3' 3.830 3.030 4.630 3.730 3.715 3.753 . 0 0 "[ . 1]" 7
21 2 4 DA H1' 2 4 DA H3' 3.780 2.980 4.580 3.699 3.688 3.706 . 0 0 "[ . 1]" 7
22 2 3 DC H1' 2 3 DC H3' 3.540 2.740 4.340 3.961 3.946 3.986 . 0 0 "[ . 1]" 7
23 2 2 DG H1' 2 2 DG H3' 3.720 2.920 4.520 3.714 3.684 3.736 . 0 0 "[ . 1]" 7
24 2 1 DC H1' 2 1 DC H3' 3.690 2.890 4.490 3.848 3.720 3.951 . 0 0 "[ . 1]" 7
stop_
save_
save_distance_constraint_statistics_8
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 8
_Distance_constraint_stats_list.Constraint_count 25
_Distance_constraint_stats_list.Viol_count 87
_Distance_constraint_stats_list.Viol_total 140.723
_Distance_constraint_stats_list.Viol_max 0.316
_Distance_constraint_stats_list.Viol_rms 0.1022
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0563
_Distance_constraint_stats_list.Viol_average_violations_only 0.1618
_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 0.015 0.015 5 0 "[ . 1]"
1 2 DG 2.009 0.218 6 0 "[ . 1]"
1 3 DC 0.000 0.000 . 0 "[ . 1]"
1 4 DA 0.000 0.000 . 0 "[ . 1]"
1 5 DA 0.000 0.000 . 0 "[ . 1]"
1 6 DA 0.000 0.000 . 0 "[ . 1]"
1 7 DT 3.117 0.316 8 0 "[ . 1]"
1 8 DT 0.000 0.000 . 0 "[ . 1]"
1 9 DT 0.000 0.000 . 0 "[ . 1]"
1 10 DG 0.182 0.023 4 0 "[ . 1]"
1 11 DC 0.000 0.000 . 0 "[ . 1]"
1 12 DG 0.368 0.114 2 0 "[ . 1]"
2 1 DC 2.377 0.272 8 0 "[ . 1]"
2 2 DG 1.968 0.208 1 0 "[ . 1]"
2 3 DC 0.000 0.000 . 0 "[ . 1]"
2 4 DA 0.000 0.000 . 0 "[ . 1]"
2 5 DA 0.000 0.000 . 0 "[ . 1]"
2 6 DA 0.000 0.000 . 0 "[ . 1]"
2 7 DT 3.104 0.316 2 0 "[ . 1]"
2 8 DT 0.000 0.000 . 0 "[ . 1]"
2 9 DT 0.000 0.000 . 0 "[ . 1]"
2 10 DG 0.182 0.026 8 0 "[ . 1]"
2 11 DC 0.000 0.000 . 0 "[ . 1]"
2 12 DG 0.750 0.115 3 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 12 DG H2' 1 12 DG H3' . 2.500 2.820 2.489 2.386 2.587 0.114 2 0 "[ . 1]" 8
2 1 11 DC Q2' 1 11 DC H3' . 2.300 2.680 2.367 2.352 2.391 . 0 0 "[ . 1]" 8
3 1 10 DG Q2' 1 10 DG H3' 2.340 2.270 2.740 2.252 2.247 2.256 0.023 4 0 "[ . 1]" 8
4 1 9 DT Q2' 1 9 DT H3' . 2.180 2.520 2.259 2.255 2.266 . 0 0 "[ . 1]" 8
5 1 8 DT Q2' 1 8 DT H3' . 2.260 2.550 2.304 2.300 2.308 . 0 0 "[ . 1]" 8
6 1 7 DT Q2' 1 7 DT H3' . 2.720 2.830 2.408 2.404 2.413 0.316 8 0 "[ . 1]" 8
7 1 6 DA H2' 1 6 DA H3' 2.480 2.080 2.880 2.463 2.455 2.468 . 0 0 "[ . 1]" 8
8 1 5 DA H2' 1 5 DA H3' 2.460 2.060 2.860 2.532 2.521 2.539 . 0 0 "[ . 1]" 8
9 1 4 DA H2' 1 4 DA H3' 2.430 2.030 2.830 2.380 2.374 2.389 . 0 0 "[ . 1]" 8
10 1 3 DC Q2' 1 3 DC H3' 2.190 . 2.590 2.375 2.371 2.382 . 0 0 "[ . 1]" 8
11 1 2 DG Q2' 1 2 DG H3' 2.380 2.300 2.780 2.099 2.082 2.115 0.218 6 0 "[ . 1]" 8
12 1 1 DC Q2' 1 1 DC H3' 3.000 2.600 3.300 2.668 2.585 2.697 0.015 5 0 "[ . 1]" 8
13 2 12 DG H2' 2 12 DG H3' . 2.500 2.820 2.425 2.385 2.445 0.115 3 0 "[ . 1]" 8
14 2 11 DC Q2' 2 11 DC H3' . 2.300 2.680 2.367 2.353 2.386 . 0 0 "[ . 1]" 8
15 2 10 DG Q2' 2 10 DG H3' 2.340 2.270 3.070 2.252 2.244 2.256 0.026 8 0 "[ . 1]" 8
16 2 9 DT Q2' 2 9 DT H3' . 2.180 2.520 2.258 2.255 2.267 . 0 0 "[ . 1]" 8
17 2 8 DT Q2' 2 8 DT H3' . 2.260 2.550 2.304 2.300 2.306 . 0 0 "[ . 1]" 8
18 2 7 DT Q2' 2 7 DT H3' . 2.720 2.830 2.410 2.404 2.417 0.316 2 0 "[ . 1]" 8
19 2 6 DA H2' 2 6 DA H3' 2.490 2.090 2.890 2.467 2.458 2.479 . 0 0 "[ . 1]" 8
20 2 5 DA H2' 2 5 DA H3' 2.460 2.060 2.860 2.525 2.505 2.537 . 0 0 "[ . 1]" 8
21 2 4 DA H2' 2 4 DA H3' 2.430 2.030 2.830 2.379 2.369 2.390 . 0 0 "[ . 1]" 8
22 2 3 DC Q2' 2 3 DC H3' 2.190 . 2.590 2.375 2.373 2.381 . 0 0 "[ . 1]" 8
23 2 2 DG Q2' 2 2 DG H3' 2.380 2.300 2.780 2.103 2.092 2.119 0.208 1 0 "[ . 1]" 8
24 2 1 DC Q2' 2 1 DC H3' 3.000 2.600 3.400 2.674 2.584 2.698 0.016 6 0 "[ . 1]" 8
25 2 1 DC H1' 2 1 DC Q2' . 2.500 2.770 2.264 2.228 2.293 0.272 8 0 "[ . 1]" 8
stop_
save_
save_distance_constraint_statistics_9
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 9
_Distance_constraint_stats_list.Constraint_count 10
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 0.000 0.000 . 0 "[ . 1]"
1 2 DG 0.000 0.000 . 0 "[ . 1]"
1 3 DC 0.000 0.000 . 0 "[ . 1]"
1 10 DG 0.000 0.000 . 0 "[ . 1]"
1 11 DC 0.000 0.000 . 0 "[ . 1]"
2 1 DC 0.000 0.000 . 0 "[ . 1]"
2 2 DG 0.000 0.000 . 0 "[ . 1]"
2 3 DC 0.000 0.000 . 0 "[ . 1]"
2 10 DG 0.000 0.000 . 0 "[ . 1]"
2 11 DC 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 1 DC H5 1 1 DC H6 2.450 2.250 2.650 2.354 2.341 2.384 . 0 0 "[ . 1]" 9
2 1 3 DC H5 1 3 DC H6 2.450 2.250 2.650 2.399 2.384 2.416 . 0 0 "[ . 1]" 9
3 1 11 DC H5 1 11 DC H6 2.450 2.250 2.650 2.457 2.442 2.478 . 0 0 "[ . 1]" 9
4 1 2 DG H8 1 3 DC H5 3.600 2.800 4.400 3.694 3.580 3.823 . 0 0 "[ . 1]" 9
5 1 10 DG H8 1 11 DC H5 3.600 2.800 4.400 3.670 3.624 3.808 . 0 0 "[ . 1]" 9
6 2 1 DC H5 2 1 DC H6 2.450 2.250 2.650 2.351 2.333 2.378 . 0 0 "[ . 1]" 9
7 2 3 DC H5 2 3 DC H6 2.450 2.250 2.650 2.396 2.378 2.413 . 0 0 "[ . 1]" 9
8 2 11 DC H5 2 11 DC H6 2.450 2.250 2.650 2.456 2.440 2.468 . 0 0 "[ . 1]" 9
9 2 2 DG H8 2 3 DC H5 3.600 2.800 4.400 3.715 3.583 4.018 . 0 0 "[ . 1]" 9
10 2 10 DG H8 2 11 DC H5 3.600 2.800 4.400 3.662 3.626 3.747 . 0 0 "[ . 1]" 9
stop_
save_
save_distance_constraint_statistics_10
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 10
_Distance_constraint_stats_list.Constraint_count 16
_Distance_constraint_stats_list.Viol_count 9
_Distance_constraint_stats_list.Viol_total 34.782
_Distance_constraint_stats_list.Viol_max 0.794
_Distance_constraint_stats_list.Viol_rms 0.1152
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0217
_Distance_constraint_stats_list.Viol_average_violations_only 0.3865
_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 0.000 0.000 . 0 "[ . 1]"
1 2 DG 0.003 0.003 5 0 "[ . 1]"
1 3 DC 0.003 0.003 5 0 "[ . 1]"
1 6 DA 0.000 0.000 . 0 "[ . 1]"
1 7 DT 0.000 0.000 . 0 "[ . 1]"
1 8 DT 0.000 0.000 . 0 "[ . 1]"
1 9 DT 0.000 0.000 . 0 "[ . 1]"
1 10 DG 0.000 0.000 . 0 "[ . 1]"
1 11 DC 1.431 0.786 2 2 "[ +- . 1]"
1 12 DG 1.431 0.786 2 2 "[ +- . 1]"
2 1 DC 0.000 0.000 . 0 "[ . 1]"
2 2 DG 0.165 0.165 3 0 "[ . 1]"
2 3 DC 0.165 0.165 3 0 "[ . 1]"
2 6 DA 0.000 0.000 . 0 "[ . 1]"
2 7 DT 0.000 0.000 . 0 "[ . 1]"
2 8 DT 0.000 0.000 . 0 "[ . 1]"
2 9 DT 0.000 0.000 . 0 "[ . 1]"
2 10 DG 0.000 0.000 . 0 "[ . 1]"
2 11 DC 1.879 0.794 8 2 "[ - . + 1]"
2 12 DG 1.879 0.794 8 2 "[ - . + 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 DC H6 1 2 DG H8 4.000 2.600 5.400 3.750 3.554 4.147 . 0 0 "[ . 1]" 10
2 1 2 DG H8 1 3 DC H6 4.000 2.600 5.400 5.222 5.148 5.403 0.003 5 0 "[ . 1]" 10
3 1 6 DA H8 1 7 DT H6 4.000 2.600 5.400 5.257 5.238 5.291 . 0 0 "[ . 1]" 10
4 1 7 DT H6 1 8 DT H6 4.000 2.600 5.400 5.147 5.084 5.207 . 0 0 "[ . 1]" 10
5 1 8 DT H6 1 9 DT H6 4.000 2.600 5.400 4.564 4.476 4.626 . 0 0 "[ . 1]" 10
6 1 9 DT H6 1 10 DG H8 4.000 2.600 5.400 4.235 4.080 4.395 . 0 0 "[ . 1]" 10
7 1 10 DG H8 1 11 DC H6 4.000 2.600 5.400 4.501 4.403 4.750 . 0 0 "[ . 1]" 10
8 1 11 DC H6 1 12 DG H8 4.000 2.600 5.400 4.942 3.925 6.186 0.786 2 2 "[ +- . 1]" 10
9 2 1 DC H6 2 2 DG H8 4.000 2.600 5.400 3.696 3.603 3.806 . 0 0 "[ . 1]" 10
10 2 2 DG H8 2 3 DC H6 4.000 2.600 5.400 5.267 5.057 5.565 0.165 3 0 "[ . 1]" 10
11 2 6 DA H8 2 7 DT H6 4.000 2.600 5.400 5.265 5.224 5.315 . 0 0 "[ . 1]" 10
12 2 7 DT H6 2 8 DT H6 4.000 2.600 5.400 5.142 5.102 5.169 . 0 0 "[ . 1]" 10
13 2 8 DT H6 2 9 DT H6 4.000 2.600 5.400 4.572 4.536 4.611 . 0 0 "[ . 1]" 10
14 2 9 DT H6 2 10 DG H8 4.000 2.600 5.400 4.192 4.060 4.446 . 0 0 "[ . 1]" 10
15 2 10 DG H8 2 11 DC H6 4.000 2.600 5.400 4.489 4.387 4.595 . 0 0 "[ . 1]" 10
16 2 11 DC H6 2 12 DG H8 4.000 2.600 5.400 5.047 3.947 6.194 0.794 8 2 "[ - . + 1]" 10
stop_
save_
save_distance_constraint_statistics_11
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 11
_Distance_constraint_stats_list.Constraint_count 4
_Distance_constraint_stats_list.Viol_count 11
_Distance_constraint_stats_list.Viol_total 5.747
_Distance_constraint_stats_list.Viol_max 0.133
_Distance_constraint_stats_list.Viol_rms 0.0317
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0144
_Distance_constraint_stats_list.Viol_average_violations_only 0.0522
_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 7 DT 0.292 0.133 7 0 "[ . 1]"
1 8 DT 0.351 0.133 7 0 "[ . 1]"
1 9 DT 0.059 0.059 7 0 "[ . 1]"
2 7 DT 0.222 0.107 3 0 "[ . 1]"
2 8 DT 0.223 0.107 3 0 "[ . 1]"
2 9 DT 0.001 0.001 3 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 7 DT M7 1 8 DT M7 4.500 3.000 7.000 2.991 2.867 3.091 0.133 7 0 "[ . 1]" 11
2 1 8 DT M7 1 9 DT M7 4.000 2.500 6.500 2.581 2.441 2.675 0.059 7 0 "[ . 1]" 11
3 2 7 DT M7 2 8 DT M7 4.500 3.000 7.000 2.993 2.893 3.047 0.107 3 0 "[ . 1]" 11
4 2 8 DT M7 2 9 DT M7 4.000 2.500 6.500 2.588 2.499 2.649 0.001 3 0 "[ . 1]" 11
stop_
save_
save_distance_constraint_statistics_12
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 12
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 14.945
_Distance_constraint_stats_list.Viol_max 0.372
_Distance_constraint_stats_list.Viol_rms 0.0635
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0249
_Distance_constraint_stats_list.Viol_average_violations_only 0.1150
_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 4 DA 0.406 0.127 3 0 "[ . 1]"
1 5 DA 0.406 0.127 3 0 "[ . 1]"
1 6 DA 0.000 0.000 . 0 "[ . 1]"
1 7 DT 0.000 0.000 . 0 "[ . 1]"
2 4 DA 1.088 0.372 7 0 "[ . 1]"
2 5 DA 1.088 0.372 7 0 "[ . 1]"
2 6 DA 0.000 0.000 . 0 "[ . 1]"
2 7 DT 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 DA H2 1 5 DA H1' 3.810 3.010 4.610 4.562 4.181 4.737 0.127 3 0 "[ . 1]" 12
2 1 5 DA H2 1 6 DA H1' 3.200 2.400 4.000 3.298 3.253 3.334 . 0 0 "[ . 1]" 12
3 1 6 DA H2 1 7 DT H1' 3.410 2.610 4.210 3.234 3.223 3.243 . 0 0 "[ . 1]" 12
4 2 4 DA H2 2 5 DA H1' 3.810 3.010 4.610 4.686 4.368 4.982 0.372 7 0 "[ . 1]" 12
5 2 5 DA H2 2 6 DA H1' 3.200 2.400 4.000 3.309 3.276 3.347 . 0 0 "[ . 1]" 12
6 2 6 DA H2 2 7 DT H1' 3.410 2.610 4.210 3.231 3.222 3.246 . 0 0 "[ . 1]" 12
stop_
save_
save_distance_constraint_statistics_13
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 13
_Distance_constraint_stats_list.Constraint_count 30
_Distance_constraint_stats_list.Viol_count 179
_Distance_constraint_stats_list.Viol_total 446.439
_Distance_constraint_stats_list.Viol_max 0.720
_Distance_constraint_stats_list.Viol_rms 0.1893
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1488
_Distance_constraint_stats_list.Viol_average_violations_only 0.2494
_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 6.531 0.720 10 10 [*-*******+]
1 2 DG 10.339 0.720 10 10 [*-*******+]
1 3 DC 4.680 0.296 8 0 "[ . 1]"
1 4 DA 1.846 0.191 8 0 "[ . 1]"
1 5 DA 0.000 0.000 . 0 "[ . 1]"
1 6 DA 0.000 0.000 . 0 "[ . 1]"
1 7 DT 0.073 0.015 7 0 "[ . 1]"
1 8 DT 4.400 0.441 2 0 "[ . 1]"
1 9 DT 5.644 0.441 2 0 "[ . 1]"
1 10 DG 3.046 0.185 1 0 "[ . 1]"
1 11 DC 4.646 0.429 9 0 "[ . 1]"
1 12 DG 2.917 0.429 9 0 "[ . 1]"
2 1 DC 6.400 0.695 1 10 [+**-******]
2 2 DG 10.045 0.695 1 10 [+**-******]
2 3 DC 4.605 0.287 9 0 "[ . 1]"
2 4 DA 1.821 0.189 6 0 "[ . 1]"
2 5 DA 0.000 0.000 . 0 "[ . 1]"
2 6 DA 0.000 0.000 . 0 "[ . 1]"
2 7 DT 0.104 0.021 8 0 "[ . 1]"
2 8 DT 4.450 0.448 10 0 "[ . 1]"
2 9 DT 5.600 0.448 10 0 "[ . 1]"
2 10 DG 2.960 0.194 8 0 "[ . 1]"
2 11 DC 4.526 0.431 4 0 "[ . 1]"
2 12 DG 2.821 0.431 4 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 6 DA H2' 1 6 DA H8 4.660 3.260 6.060 3.971 3.959 3.983 . 0 0 "[ . 1]" 13
2 1 5 DA H2' 1 5 DA H8 4.120 2.720 5.520 4.092 4.028 4.162 . 0 0 "[ . 1]" 13
3 1 4 DA H2' 1 4 DA H8 3.420 2.620 4.220 3.371 3.238 3.647 . 0 0 "[ . 1]" 13
4 1 2 DG Q2' 1 2 DG H8 . 2.400 2.570 2.303 2.266 2.327 0.134 1 0 "[ . 1]" 13
5 2 6 DA H2' 2 6 DA H8 4.660 3.260 6.060 3.968 3.930 4.000 . 0 0 "[ . 1]" 13
6 2 5 DA H2' 2 5 DA H8 4.120 2.720 5.520 4.067 3.990 4.113 . 0 0 "[ . 1]" 13
7 2 4 DA H2' 2 4 DA H8 3.420 2.620 4.220 3.369 3.273 3.496 . 0 0 "[ . 1]" 13
8 2 2 DG Q2' 2 2 DG H8 . 2.400 2.570 2.314 2.299 2.340 0.101 2 0 "[ . 1]" 13
9 1 11 DC Q2' 1 12 DG H8 . 3.030 3.030 2.738 2.601 2.873 0.429 9 0 "[ . 1]" 13
10 1 10 DG Q2' 1 11 DC H6 . 2.730 3.000 2.557 2.545 2.572 0.185 1 0 "[ . 1]" 13
11 1 9 DT Q2' 1 10 DG H8 . 2.710 3.200 2.578 2.567 2.590 0.143 9 0 "[ . 1]" 13
12 1 8 DT Q2' 1 9 DT H6 . 2.750 2.880 2.317 2.309 2.329 0.441 2 0 "[ . 1]" 13
13 1 7 DT Q2' 1 8 DT H6 3.250 2.450 3.250 2.443 2.435 2.454 0.015 7 0 "[ . 1]" 13
14 1 6 DA H2' 1 7 DT H6 2.450 2.050 2.850 2.067 2.057 2.080 . 0 0 "[ . 1]" 13
15 1 5 DA H2' 1 6 DA H8 2.900 2.500 3.300 2.742 2.709 2.793 . 0 0 "[ . 1]" 13
16 1 4 DA H2' 1 5 DA H8 2.480 2.080 2.880 2.686 2.631 2.779 . 0 0 "[ . 1]" 13
17 1 3 DC Q2' 1 4 DA H8 3.680 2.880 3.910 2.695 2.689 2.707 0.191 8 0 "[ . 1]" 13
18 1 2 DG Q2' 1 3 DC H6 . 2.850 3.030 2.567 2.554 2.580 0.296 8 0 "[ . 1]" 13
19 1 1 DC Q2' 1 2 DG H8 . 3.010 3.040 2.357 2.290 2.443 0.720 10 10 [*-*******+] 13
20 2 11 DC Q2' 2 12 DG H8 . 3.030 3.030 2.748 2.599 2.852 0.431 4 0 "[ . 1]" 13
21 2 10 DG Q2' 2 11 DC H6 . 2.730 3.000 2.559 2.536 2.574 0.194 8 0 "[ . 1]" 13
22 2 9 DT Q2' 2 10 DG H8 . 2.710 3.200 2.585 2.572 2.604 0.138 9 0 "[ . 1]" 13
23 2 8 DT Q2' 2 9 DT H6 . 2.750 2.880 2.315 2.302 2.328 0.448 10 0 "[ . 1]" 13
24 2 7 DT Q2' 2 8 DT H6 3.250 2.450 3.250 2.440 2.429 2.448 0.021 8 0 "[ . 1]" 13
25 2 6 DA H2' 2 7 DT H6 2.450 2.050 2.850 2.065 2.050 2.075 . 0 0 "[ . 1]" 13
26 2 5 DA H2' 2 6 DA H8 2.900 2.500 3.300 2.782 2.715 2.860 . 0 0 "[ . 1]" 13
27 2 4 DA H2' 2 5 DA H8 2.480 2.080 2.880 2.695 2.599 2.822 . 0 0 "[ . 1]" 13
28 2 3 DC Q2' 2 4 DA H8 3.680 2.880 3.910 2.698 2.691 2.706 0.189 6 0 "[ . 1]" 13
29 2 2 DG Q2' 2 3 DC H6 . 2.850 3.030 2.572 2.563 2.599 0.287 9 0 "[ . 1]" 13
30 2 1 DC Q2' 2 2 DG H8 . 3.010 3.040 2.370 2.315 2.484 0.695 1 10 [+**-******] 13
stop_
save_
save_distance_constraint_statistics_14
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 14
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 127.361
_Distance_constraint_stats_list.Viol_max 0.546
_Distance_constraint_stats_list.Viol_rms 0.1805
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1592
_Distance_constraint_stats_list.Viol_average_violations_only 0.3184
_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 DG 2.205 0.354 5 0 "[ . 1]"
1 3 DC 2.205 0.354 5 0 "[ . 1]"
1 10 DG 3.880 0.480 7 0 "[ . 1]"
1 11 DC 3.880 0.480 7 0 "[ . 1]"
2 2 DG 2.572 0.546 3 1 "[ + . 1]"
2 3 DC 2.572 0.546 3 1 "[ + . 1]"
2 10 DG 4.080 0.482 1 0 "[ . 1]"
2 11 DC 4.080 0.482 1 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 Q2' 1 3 DC H5 3.720 2.920 3.930 2.700 2.566 2.745 0.354 5 0 "[ . 1]" 14
2 1 10 DG Q2' 1 11 DC H5 . 2.880 3.200 3.588 3.402 3.680 0.480 7 0 "[ . 1]" 14
3 2 2 DG Q2' 2 3 DC H5 3.720 2.920 3.930 2.663 2.374 2.820 0.546 3 1 "[ + . 1]" 14
4 2 10 DG Q2' 2 11 DC H5 . 2.880 3.200 3.608 3.518 3.682 0.482 1 0 "[ . 1]" 14
5 1 3 DC Q2' 1 3 DC H5 4.000 2.600 5.400 4.399 4.382 4.422 . 0 0 "[ . 1]" 14
6 1 11 DC Q2' 1 11 DC H5 4.000 2.600 5.400 4.294 4.255 4.331 . 0 0 "[ . 1]" 14
7 2 3 DC Q2' 2 3 DC H5 4.000 2.600 5.400 4.397 4.389 4.416 . 0 0 "[ . 1]" 14
8 2 11 DC Q2' 2 11 DC H5 4.000 2.600 5.400 4.283 4.271 4.305 . 0 0 "[ . 1]" 14
stop_
save_
save_distance_constraint_statistics_15
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 15
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 0.889
_Distance_constraint_stats_list.Viol_max 0.021
_Distance_constraint_stats_list.Viol_rms 0.0039
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0111
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 6 DA 0.042 0.017 9 0 "[ . 1]"
1 7 DT 0.042 0.017 9 0 "[ . 1]"
1 8 DT 0.000 0.000 . 0 "[ . 1]"
1 9 DT 0.000 0.000 . 0 "[ . 1]"
2 6 DA 0.047 0.021 8 0 "[ . 1]"
2 7 DT 0.047 0.021 8 0 "[ . 1]"
2 8 DT 0.000 0.000 . 0 "[ . 1]"
2 9 DT 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 6 DA H2' 1 7 DT M7 3.000 . 5.000 2.809 2.763 2.838 . 0 0 "[ . 1]" 15
2 1 6 DA H3' 1 7 DT M7 4.000 2.500 6.500 2.511 2.483 2.549 0.017 9 0 "[ . 1]" 15
3 1 7 DT H3' 1 8 DT M7 4.000 2.500 6.500 3.804 3.721 3.912 . 0 0 "[ . 1]" 15
4 1 8 DT H3' 1 9 DT M7 4.000 2.500 6.500 4.008 3.971 4.034 . 0 0 "[ . 1]" 15
5 2 6 DA H2' 2 7 DT M7 3.000 . 5.000 2.792 2.698 2.858 . 0 0 "[ . 1]" 15
6 2 6 DA H3' 2 7 DT M7 4.000 2.500 6.500 2.513 2.479 2.566 0.021 8 0 "[ . 1]" 15
7 2 7 DT H3' 2 8 DT M7 4.000 2.500 6.500 3.775 3.725 3.846 . 0 0 "[ . 1]" 15
8 2 8 DT H3' 2 9 DT M7 4.000 2.500 6.500 4.019 3.962 4.066 . 0 0 "[ . 1]" 15
stop_
save_
save_distance_constraint_statistics_16
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 16
_Distance_constraint_stats_list.Constraint_count 23
_Distance_constraint_stats_list.Viol_count 101
_Distance_constraint_stats_list.Viol_total 284.474
_Distance_constraint_stats_list.Viol_max 0.431
_Distance_constraint_stats_list.Viol_rms 0.1703
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1237
_Distance_constraint_stats_list.Viol_average_violations_only 0.2817
_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 0.001 0.001 1 0 "[ . 1]"
1 2 DG 0.000 0.000 . 0 "[ . 1]"
1 3 DC 1.882 0.195 8 0 "[ . 1]"
1 4 DA 0.000 0.000 . 0 "[ . 1]"
1 5 DA 0.000 0.000 . 0 "[ . 1]"
1 6 DA 0.000 0.000 . 0 "[ . 1]"
1 7 DT 0.524 0.057 8 0 "[ . 1]"
1 8 DT 4.266 0.431 8 0 "[ . 1]"
1 9 DT 4.113 0.420 3 0 "[ . 1]"
1 10 DG 0.000 0.000 . 0 "[ . 1]"
1 11 DC 3.471 0.388 9 0 "[ . 1]"
1 12 DG 0.000 0.000 . 0 "[ . 1]"
2 2 DG 0.000 0.000 . 0 "[ . 1]"
2 3 DC 1.936 0.256 3 0 "[ . 1]"
2 4 DA 0.000 0.000 . 0 "[ . 1]"
2 5 DA 0.000 0.000 . 0 "[ . 1]"
2 6 DA 0.000 0.000 . 0 "[ . 1]"
2 7 DT 0.525 0.057 8 0 "[ . 1]"
2 8 DT 4.270 0.430 8 0 "[ . 1]"
2 9 DT 4.043 0.415 8 0 "[ . 1]"
2 10 DG 0.000 0.000 . 0 "[ . 1]"
2 11 DC 3.418 0.386 9 0 "[ . 1]"
2 12 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 12 DG H1' 1 12 DG H2' 3.050 2.490 3.850 2.932 2.786 3.063 . 0 0 "[ . 1]" 16
2 1 11 DC H1' 1 11 DC Q2' . 2.580 2.690 2.233 2.192 2.257 0.388 9 0 "[ . 1]" 16
3 1 10 DG H1' 1 10 DG Q2' . 2.260 2.860 2.357 2.340 2.377 . 0 0 "[ . 1]" 16
4 1 9 DT H1' 1 9 DT Q2' . 2.590 2.770 2.179 2.170 2.189 0.420 3 0 "[ . 1]" 16
5 1 8 DT H1' 1 8 DT Q2' . 2.590 2.730 2.163 2.159 2.167 0.431 8 0 "[ . 1]" 16
6 1 7 DT H1' 1 7 DT Q2' . 2.220 2.700 2.168 2.163 2.171 0.057 8 0 "[ . 1]" 16
7 1 6 DA H1' 1 6 DA H2' 2.690 2.290 3.090 2.674 2.667 2.692 . 0 0 "[ . 1]" 16
8 1 5 DA H1' 1 5 DA H2' 2.750 2.350 3.150 2.664 2.657 2.673 . 0 0 "[ . 1]" 16
9 1 4 DA H1' 1 4 DA H2' 2.910 2.510 3.310 2.765 2.755 2.776 . 0 0 "[ . 1]" 16
10 1 3 DC H1' 1 3 DC Q2' . 2.580 2.730 2.392 2.385 2.402 0.195 8 0 "[ . 1]" 16
11 1 2 DG H1' 1 2 DG Q2' . 2.270 2.860 2.362 2.349 2.383 . 0 0 "[ . 1]" 16
12 1 1 DC H1' 1 1 DC Q2' . 2.210 2.770 2.262 2.209 2.298 0.001 1 0 "[ . 1]" 16
13 2 12 DG H1' 2 12 DG H2' 3.050 2.490 3.850 3.049 3.032 3.072 . 0 0 "[ . 1]" 16
14 2 11 DC H1' 2 11 DC Q2' . 2.580 2.690 2.238 2.194 2.262 0.386 9 0 "[ . 1]" 16
15 2 10 DG H1' 2 10 DG Q2' . 2.260 2.860 2.361 2.349 2.382 . 0 0 "[ . 1]" 16
16 2 9 DT H1' 2 9 DT Q2' . 2.590 2.770 2.186 2.175 2.199 0.415 8 0 "[ . 1]" 16
17 2 8 DT H1' 2 8 DT Q2' . 2.590 2.730 2.163 2.160 2.166 0.430 8 0 "[ . 1]" 16
18 2 7 DT H1' 2 7 DT Q2' . 2.220 2.700 2.168 2.163 2.171 0.057 8 0 "[ . 1]" 16
19 2 6 DA H1' 2 6 DA H2' 2.690 2.290 3.090 2.681 2.663 2.705 . 0 0 "[ . 1]" 16
20 2 5 DA H1' 2 5 DA H2' 2.750 2.350 3.150 2.656 2.638 2.667 . 0 0 "[ . 1]" 16
21 2 4 DA H1' 2 4 DA H2' 2.910 2.510 3.310 2.763 2.758 2.771 . 0 0 "[ . 1]" 16
22 2 3 DC H1' 2 3 DC Q2' . 2.580 2.730 2.386 2.324 2.398 0.256 3 0 "[ . 1]" 16
23 2 2 DG H1' 2 2 DG Q2' . 2.270 2.860 2.365 2.342 2.386 . 0 0 "[ . 1]" 16
stop_
save_
save_distance_constraint_statistics_17
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 17
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 6 DA 0.000 0.000 . 0 "[ . 1]"
1 7 DT 0.000 0.000 . 0 "[ . 1]"
1 8 DT 0.000 0.000 . 0 "[ . 1]"
1 9 DT 0.000 0.000 . 0 "[ . 1]"
2 6 DA 0.000 0.000 . 0 "[ . 1]"
2 7 DT 0.000 0.000 . 0 "[ . 1]"
2 8 DT 0.000 0.000 . 0 "[ . 1]"
2 9 DT 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 6 DA H8 1 7 DT M7 4.000 2.500 6.500 3.008 2.990 3.027 . 0 0 "[ . 1]" 17
2 1 7 DT H6 1 8 DT M7 3.000 . 5.000 3.036 2.957 3.113 . 0 0 "[ . 1]" 17
3 1 8 DT H6 1 9 DT M7 3.000 . 5.000 2.757 2.705 2.803 . 0 0 "[ . 1]" 17
4 2 6 DA H8 2 7 DT M7 4.000 2.500 6.500 3.012 2.987 3.036 . 0 0 "[ . 1]" 17
5 2 7 DT H6 2 8 DT M7 3.000 . 5.000 3.034 2.969 3.067 . 0 0 "[ . 1]" 17
6 2 8 DT H6 2 9 DT M7 3.000 . 5.000 2.754 2.717 2.781 . 0 0 "[ . 1]" 17
stop_
save_
save_distance_constraint_statistics_18
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 18
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 4 DA 0.000 0.000 . 0 "[ . 1]"
1 5 DA 0.000 0.000 . 0 "[ . 1]"
1 6 DA 0.000 0.000 . 0 "[ . 1]"
1 8 DT 0.000 0.000 . 0 "[ . 1]"
1 9 DT 0.000 0.000 . 0 "[ . 1]"
1 10 DG 0.000 0.000 . 0 "[ . 1]"
2 4 DA 0.000 0.000 . 0 "[ . 1]"
2 5 DA 0.000 0.000 . 0 "[ . 1]"
2 6 DA 0.000 0.000 . 0 "[ . 1]"
2 8 DT 0.000 0.000 . 0 "[ . 1]"
2 9 DT 0.000 0.000 . 0 "[ . 1]"
2 10 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 DA H2 2 10 DG H1' 4.000 2.600 5.400 4.191 3.946 4.387 . 0 0 "[ . 1]" 18
2 1 5 DA H2 2 9 DT H1' 4.000 2.600 5.400 3.590 3.466 3.645 . 0 0 "[ . 1]" 18
3 1 6 DA H2 2 8 DT H1' 4.000 2.600 5.400 3.607 3.588 3.626 . 0 0 "[ . 1]" 18
4 1 10 DG H1' 2 4 DA H2 4.000 2.600 5.400 4.201 3.983 4.353 . 0 0 "[ . 1]" 18
5 1 9 DT H1' 2 5 DA H2 4.000 2.600 5.400 3.595 3.501 3.642 . 0 0 "[ . 1]" 18
6 1 8 DT H1' 2 6 DA H2 4.000 2.600 5.400 3.608 3.587 3.621 . 0 0 "[ . 1]" 18
stop_
save_
save_distance_constraint_statistics_19
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 19
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 4 DA 0.000 0.000 . 0 "[ . 1]"
1 5 DA 0.000 0.000 . 0 "[ . 1]"
1 6 DA 0.000 0.000 . 0 "[ . 1]"
1 7 DT 0.000 0.000 . 0 "[ . 1]"
2 4 DA 0.000 0.000 . 0 "[ . 1]"
2 5 DA 0.000 0.000 . 0 "[ . 1]"
2 6 DA 0.000 0.000 . 0 "[ . 1]"
2 7 DT 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 6 DA H2 1 7 DT Q2' 4.000 2.600 6.500 4.798 4.779 4.808 . 0 0 "[ . 1]" 19
2 2 6 DA H2 2 7 DT Q2' 4.000 2.600 6.500 4.798 4.777 4.816 . 0 0 "[ . 1]" 19
3 1 4 DA H2 1 5 DA H2 4.000 2.600 5.400 2.974 2.892 3.032 . 0 0 "[ . 1]" 19
4 1 5 DA H2 1 6 DA H2 4.000 2.600 5.400 4.317 4.090 4.452 . 0 0 "[ . 1]" 19
5 2 4 DA H2 2 5 DA H2 4.000 2.600 5.400 2.964 2.863 3.059 . 0 0 "[ . 1]" 19
6 2 5 DA H2 2 6 DA H2 4.000 2.600 5.400 4.366 4.237 4.527 . 0 0 "[ . 1]" 19
stop_
save_
Contact the webmaster for help, if required. Thursday, May 9, 2024 11:22:07 PM GMT (wattos1)