NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
395370 |
1rrd   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1rrd
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 53
_TA_constraint_stats_list.Viol_count 203
_TA_constraint_stats_list.Viol_total 56256.91
_TA_constraint_stats_list.Viol_max 66.43
_TA_constraint_stats_list.Viol_rms 19.71
_TA_constraint_stats_list.Viol_average_all_restraints 10.61
_TA_constraint_stats_list.Viol_average_violations_only 27.71
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * ID of the restraint list.
* 3 * Number of restraints in list.
* 4 * Number of violated restraints (each model violation is used).
* 5 * Sum of violations in degrees.
* 6 * Maximum violation of a restraint without averaging in any way.
* 7 * Rms of violations over all restraints.
* 8 * Average violation over all restraints.
* 9 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
Threshold for reporting violations (degrees) in the last columns of the next table.
* 10 * This tag.
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
* 2 * Torsion angle name where available.
* 3 * First atom's:
* 4 * Chain identifier (can be absent if none defined)
* 5 * Residue number
* 6 * Residue name
* 7 * Name of (pseudo-)atom
* 8 * Second thru fourth atom's identifiers occupy columns 7 thru 18.
* 19 * Lower bound (degrees)
* 20 * Upper bound (degrees)
* 21 * Average angle in ensemble of models
* 22 * Minimum angle in ensemble of models (counter clockwise from range)
* 23 * Maximum angle in ensemble of models (clockwise from range)
* 24 * Maximum violation (without any averaging)
* 25 * Model number with the maximum violation
* 26 * Number of models with a violation above cutoff
* 27 * List of models with a violation above cutoff. See description above.
* 28 * Administrative tag
* 29 * Administrative tag
;
loop_
_TA_constraint_stats.Restraint_ID
_TA_constraint_stats.Torsion_angle_name
_TA_constraint_stats.Entity_assembly_ID_1
_TA_constraint_stats.Comp_index_ID_1
_TA_constraint_stats.Comp_ID_1
_TA_constraint_stats.Atom_ID_1
_TA_constraint_stats.Entity_assembly_ID_2
_TA_constraint_stats.Comp_index_ID_2
_TA_constraint_stats.Comp_ID_2
_TA_constraint_stats.Atom_ID_2
_TA_constraint_stats.Entity_assembly_ID_3
_TA_constraint_stats.Comp_index_ID_3
_TA_constraint_stats.Comp_ID_3
_TA_constraint_stats.Atom_ID_3
_TA_constraint_stats.Entity_assembly_ID_4
_TA_constraint_stats.Comp_index_ID_4
_TA_constraint_stats.Comp_ID_4
_TA_constraint_stats.Atom_ID_4
_TA_constraint_stats.Angle_lower_bound_val
_TA_constraint_stats.Angle_upper_bound_val
_TA_constraint_stats.Angle_average
_TA_constraint_stats.Angle_minimum
_TA_constraint_stats.Angle_maximum
_TA_constraint_stats.Max_violation
_TA_constraint_stats.Max_violation_model_number
_TA_constraint_stats.Over_cutoff_violation_count
_TA_constraint_stats.Over_cutoff_violation_per_model
1 . 1 1 G C5' 1 1 G C4' 1 1 G C3' 1 1 G O3' 72.00 92.00 76.53 76.83 76.61 . . 0 "[ . 1]"
2 . 1 2 A C5' 1 2 A C4' 1 2 A C3' 1 2 A O3' 75.00 90.00 80.10 84.02 83.05 0.03 3 0 "[ . 1]"
3 . 1 3 A C5' 1 3 A C4' 1 3 A C3' 1 3 A O3' 75.00 90.00 77.51 74.96 74.90 0.63 3 0 "[ . 1]"
4 . 1 4 G C5' 1 4 G C4' 1 4 G C3' 1 4 G O3' 75.00 90.00 81.93 83.93 79.84 . . 0 "[ . 1]"
5 . 1 5 A C5' 1 5 A C4' 1 5 A C3' 1 5 A O3' 75.00 90.00 79.01 75.86 75.32 . . 0 "[ . 1]"
6 . 1 6 G C5' 1 6 G C4' 1 6 G C3' 1 6 G O3' 75.00 90.00 80.01 77.72 85.49 . . 0 "[ . 1]"
7 . 1 7 A C5' 1 7 A C4' 1 7 A C3' 1 7 A O3' 75.00 90.00 80.65 76.66 76.36 . . 0 "[ . 1]"
8 . 1 8 A C5' 1 8 A C4' 1 8 A C3' 1 8 A O3' 75.00 90.00 80.01 78.14 77.26 . . 0 "[ . 1]"
9 . 1 9 G C5' 1 9 G C4' 1 9 G C3' 1 9 G O3' 75.00 90.00 80.97 79.18 78.94 . . 0 "[ . 1]"
10 . 1 10 C C5' 1 10 C C4' 1 10 C C3' 1 10 C O3' 72.00 92.00 80.79 79.48 86.55 . . 0 "[ . 1]"
11 . 2 1 DG C5' 2 1 DG C4' 2 1 DG C3' 2 1 DG O3' 94.25 119.43 94.93 80.17 106.74 14.08 3 3 "[ +-.* 1]"
12 . 2 2 DC C5' 2 2 DC C4' 2 2 DC C3' 2 2 DC O3' 82.00 90.00 110.48 81.75 130.61 40.61 4 7 "[ *+***- *]"
13 . 2 3 DT C5' 2 3 DT C4' 2 3 DT C3' 2 3 DT O3' 117.36 143.48 109.60 75.48 129.45 41.88 3 3 "[ + . *-1]"
14 . 2 4 DT C5' 2 4 DT C4' 2 4 DT C3' 2 4 DT O3' 124.26 148.75 112.14 81.94 124.64 42.32 5 3 "[ + -*]"
15 . 2 5 DC C5' 2 5 DC C4' 2 5 DC C3' 2 5 DC O3' 82.00 90.00 110.07 81.58 136.00 46.00 9 6 "[ * ** -+*]"
16 . 2 6 DT C5' 2 6 DT C4' 2 6 DT C3' 2 6 DT O3' 132.38 153.92 117.74 132.34 132.33 50.57 4 3 "[ +. - *]"
17 . 2 7 DC C5' 2 7 DC C4' 2 7 DC C3' 2 7 DC O3' 125.63 149.70 111.87 125.63 87.99 44.03 9 4 "[* *- +1]"
18 . 2 8 DT C5' 2 8 DT C4' 2 8 DT C3' 2 8 DT O3' 82.00 90.00 101.79 81.89 118.22 28.22 5 7 "[* * +***-1]"
19 . 2 9 DT C5' 2 9 DT C4' 2 9 DT C3' 2 9 DT O3' 115.97 142.34 111.17 120.41 115.90 34.20 7 2 "[ - + 1]"
20 . 2 10 DC C5' 2 10 DC C4' 2 10 DC C3' 2 10 DC O3' 82.00 90.00 116.18 81.89 132.70 42.70 5 8 "[* **+* *-*]"
21 . 2 2 DC O5' 2 2 DC C5' 2 2 DC C4' 2 2 DC C3' 0.00 100.00 58.18 58.81 58.08 . . 0 "[ . 1]"
22 . 2 3 DT O5' 2 3 DT C5' 2 3 DT C4' 2 3 DT C3' 0.00 100.00 60.01 73.34 72.25 . . 0 "[ . 1]"
23 . 2 5 DC O5' 2 5 DC C5' 2 5 DC C4' 2 5 DC C3' 0.00 100.00 60.06 58.17 57.44 . . 0 "[ . 1]"
24 . 2 7 DC O5' 2 7 DC C5' 2 7 DC C4' 2 7 DC C3' 0.00 100.00 59.92 52.53 69.22 . . 0 "[ . 1]"
25 . 2 9 DT O5' 2 9 DT C5' 2 9 DT C4' 2 9 DT C3' 0.00 100.00 62.59 70.38 63.56 . . 0 "[ . 1]"
26 . 2 2 DC O4' 2 2 DC C1' 2 2 DC C2' 2 2 DC C3' -33.00 -23.00 22.28 -22.82 -22.88 64.25 10 7 "[ -***** +]"
27 . 2 5 DC O4' 2 5 DC C1' 2 5 DC C2' 2 5 DC C3' -33.00 -23.00 15.66 -22.90 43.43 66.43 3 6 "[ + ** *-*]"
28 . 2 8 DT O4' 2 8 DT C1' 2 8 DT C2' 2 8 DT C3' -33.00 -23.00 18.15 -22.98 35.65 58.65 8 7 "[* - ***+*1]"
29 . 2 10 DC O4' 2 10 DC C1' 2 10 DC C2' 2 10 DC C3' -33.00 -23.00 27.65 -32.32 40.58 63.58 10 8 "[* **-* **+]"
30 . 2 2 DC C1' 2 2 DC C2' 2 2 DC C3' 2 2 DC C4' 31.00 41.00 -7.96 37.78 37.45 60.51 4 7 "[ *+***- *]"
31 . 2 5 DC C1' 2 5 DC C2' 2 5 DC C3' 2 5 DC C4' 31.00 41.00 -3.07 -31.04 40.24 62.04 5 6 "[ * +* -**]"
32 . 2 8 DT C1' 2 8 DT C2' 2 8 DT C3' 2 8 DT C4' 31.00 41.00 -1.88 34.90 -13.19 51.93 1 7 "[+ - *****1]"
33 . 2 10 DC C1' 2 10 DC C2' 2 10 DC C3' 2 10 DC C4' 31.00 41.00 -13.74 37.57 -24.23 58.51 5 8 "[* **+* *-*]"
34 . 1 1 G O4' 1 1 G C1' 1 1 G N9 1 1 G C4 -180.00 -150.00 -164.99 -168.89 -158.62 . . 0 "[ . 1]"
35 . 1 2 A O4' 1 2 A C1' 1 2 A N9 1 2 A C4 -180.00 -150.00 -167.37 -170.95 -171.14 . . 0 "[ . 1]"
36 . 1 3 A O4' 1 3 A C1' 1 3 A N9 1 3 A C4 -180.00 -150.00 -161.48 -155.91 -157.58 . . 0 "[ . 1]"
37 . 1 4 G O4' 1 4 G C1' 1 4 G N9 1 4 G C4 -180.00 -150.00 -168.44 -173.66 -161.95 . . 0 "[ . 1]"
38 . 1 5 A O4' 1 5 A C1' 1 5 A N9 1 5 A C4 -180.00 -150.00 -166.35 -163.47 -163.61 . . 0 "[ . 1]"
39 . 1 6 G O4' 1 6 G C1' 1 6 G N9 1 6 G C4 -180.00 -150.00 -165.78 -166.86 -167.38 . . 0 "[ . 1]"
40 . 1 7 A O4' 1 7 A C1' 1 7 A N9 1 7 A C4 -180.00 -150.00 -165.10 -166.68 -167.97 . . 0 "[ . 1]"
41 . 1 8 A O4' 1 8 A C1' 1 8 A N9 1 8 A C4 -180.00 -150.00 -162.92 -162.53 -163.71 . . 0 "[ . 1]"
42 . 1 9 G O4' 1 9 G C1' 1 9 G N9 1 9 G C4 -180.00 -150.00 -164.12 -162.51 -163.63 . . 0 "[ . 1]"
43 . 1 10 C O4' 1 10 C C1' 1 10 C N1 1 10 C C2 -180.00 -140.00 -159.53 -158.00 -159.50 . . 0 "[ . 1]"
44 . 2 1 DG O4' 2 1 DG C1' 2 1 DG N9 2 1 DG C4 -160.00 -130.00 -161.57 -160.02 -160.03 16.51 6 3 "[ *-.+ 1]"
45 . 2 2 DC O4' 2 2 DC C1' 2 2 DC N1 2 2 DC C2 -180.00 -150.00 -136.53 -160.40 -161.22 27.52 3 7 "[ +**-** *]"
46 . 2 3 DT O4' 2 3 DT C1' 2 3 DT N1 2 3 DT C2 -140.00 -110.00 -139.33 -140.01 -140.04 18.68 9 3 "[ * . -+1]"
47 . 2 4 DT O4' 2 4 DT C1' 2 4 DT N1 2 4 DT C2 -145.00 -115.00 -138.63 -138.86 -139.94 14.57 5 3 "[ + -*]"
48 . 2 5 DC O4' 2 5 DC C1' 2 5 DC N1 2 5 DC C2 -180.00 -150.00 -138.91 -159.54 -161.38 25.49 6 6 "[ * -+ ***]"
49 . 2 6 DT O4' 2 6 DT C1' 2 6 DT N1 2 6 DT C2 -135.00 -105.00 -134.86 -128.73 -130.70 22.40 8 3 "[ -. + *]"
50 . 2 7 DC O4' 2 7 DC C1' 2 7 DC N1 2 7 DC C2 -145.00 -115.00 -139.56 -134.75 -149.70 6.62 4 2 "[ +. -1]"
51 . 2 8 DT O4' 2 8 DT C1' 2 8 DT N1 2 8 DT C2 -180.00 -150.00 -139.32 -165.51 -129.99 20.01 6 7 "[* * *+**-1]"
52 . 2 9 DT O4' 2 9 DT C1' 2 9 DT N1 2 9 DT C2 -165.00 -135.00 -139.17 -138.07 -141.48 0.06 3 0 "[ . 1]"
53 . 2 10 DC O4' 2 10 DC C1' 2 10 DC N1 2 10 DC C2 -180.00 -150.00 -134.93 -173.11 -121.24 28.76 10 8 "[* **-* **+]"
stop_
save_
save_distance_constraint_statistics_2
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 51
_TA_constraint_stats_list.Viol_count 186
_TA_constraint_stats_list.Viol_total 48113.66
_TA_constraint_stats_list.Viol_max 66.43
_TA_constraint_stats_list.Viol_rms 18.42
_TA_constraint_stats_list.Viol_average_all_restraints 9.43
_TA_constraint_stats_list.Viol_average_violations_only 25.87
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details .
loop_
_TA_constraint_stats.Restraint_ID
_TA_constraint_stats.Torsion_angle_name
_TA_constraint_stats.Entity_assembly_ID_1
_TA_constraint_stats.Comp_index_ID_1
_TA_constraint_stats.Comp_ID_1
_TA_constraint_stats.Atom_ID_1
_TA_constraint_stats.Entity_assembly_ID_2
_TA_constraint_stats.Comp_index_ID_2
_TA_constraint_stats.Comp_ID_2
_TA_constraint_stats.Atom_ID_2
_TA_constraint_stats.Entity_assembly_ID_3
_TA_constraint_stats.Comp_index_ID_3
_TA_constraint_stats.Comp_ID_3
_TA_constraint_stats.Atom_ID_3
_TA_constraint_stats.Entity_assembly_ID_4
_TA_constraint_stats.Comp_index_ID_4
_TA_constraint_stats.Comp_ID_4
_TA_constraint_stats.Atom_ID_4
_TA_constraint_stats.Angle_lower_bound_val
_TA_constraint_stats.Angle_upper_bound_val
_TA_constraint_stats.Angle_average
_TA_constraint_stats.Angle_minimum
_TA_constraint_stats.Angle_maximum
_TA_constraint_stats.Max_violation
_TA_constraint_stats.Max_violation_model_number
_TA_constraint_stats.Over_cutoff_violation_count
_TA_constraint_stats.Over_cutoff_violation_per_model
1 . 1 1 G C5' 1 1 G C4' 1 1 G C3' 1 1 G O3' 72.00 92.00 76.53 76.83 76.61 . . 0 "[ . 1]"
2 . 1 2 A C5' 1 2 A C4' 1 2 A C3' 1 2 A O3' 75.00 90.00 80.10 84.02 83.05 0.03 3 0 "[ . 1]"
3 . 1 3 A C5' 1 3 A C4' 1 3 A C3' 1 3 A O3' 75.00 90.00 77.51 74.96 74.90 0.63 3 0 "[ . 1]"
4 . 1 4 G C5' 1 4 G C4' 1 4 G C3' 1 4 G O3' 75.00 90.00 81.93 83.93 79.84 . . 0 "[ . 1]"
5 . 1 5 A C5' 1 5 A C4' 1 5 A C3' 1 5 A O3' 75.00 90.00 79.01 75.86 75.32 . . 0 "[ . 1]"
6 . 1 6 G C5' 1 6 G C4' 1 6 G C3' 1 6 G O3' 75.00 90.00 80.01 77.72 85.49 . . 0 "[ . 1]"
7 . 1 7 A C5' 1 7 A C4' 1 7 A C3' 1 7 A O3' 75.00 90.00 80.65 76.66 76.36 . . 0 "[ . 1]"
8 . 1 8 A C5' 1 8 A C4' 1 8 A C3' 1 8 A O3' 75.00 90.00 80.01 78.14 77.26 . . 0 "[ . 1]"
9 . 1 9 G C5' 1 9 G C4' 1 9 G C3' 1 9 G O3' 75.00 90.00 80.97 79.18 78.94 . . 0 "[ . 1]"
10 . 1 10 C C5' 1 10 C C4' 1 10 C C3' 1 10 C O3' 72.00 92.00 80.79 79.48 86.55 . . 0 "[ . 1]"
11 . 2 1 DG C5' 2 1 DG C4' 2 1 DG C3' 2 1 DG O3' 94.25 119.43 94.93 80.17 106.74 14.08 3 3 "[ +-.* 1]"
12 . 2 2 DC C5' 2 2 DC C4' 2 2 DC C3' 2 2 DC O3' 107.25 134.34 110.48 81.75 130.61 25.50 9 3 "[-* . +1]"
13 . 2 3 DT C5' 2 3 DT C4' 2 3 DT C3' 2 3 DT O3' 117.36 143.48 109.60 75.48 129.45 41.88 3 3 "[ + . *-1]"
14 . 2 4 DT C5' 2 4 DT C4' 2 4 DT C3' 2 4 DT O3' 124.26 148.75 112.14 81.94 124.64 42.32 5 3 "[ + -*]"
15 . 2 5 DC C5' 2 5 DC C4' 2 5 DC C3' 2 5 DC O3' 82.00 90.00 110.07 81.58 136.00 46.00 9 6 "[ * ** -+*]"
16 . 2 6 DT C5' 2 6 DT C4' 2 6 DT C3' 2 6 DT O3' 132.38 153.92 117.74 132.34 132.33 50.57 4 3 "[ +. - *]"
17 . 2 7 DC C5' 2 7 DC C4' 2 7 DC C3' 2 7 DC O3' 125.63 149.70 111.87 125.63 87.99 44.03 9 4 "[* *- +1]"
18 . 2 8 DT C5' 2 8 DT C4' 2 8 DT C3' 2 8 DT O3' 98.06 124.26 101.79 81.89 118.22 16.17 4 3 "[ - +. *]"
19 . 2 9 DT C5' 2 9 DT C4' 2 9 DT C3' 2 9 DT O3' 82.00 90.00 111.17 120.41 115.90 32.87 4 8 "[**-+.* ***]"
20 . 2 10 DC C5' 2 10 DC C4' 2 10 DC C3' 2 10 DC O3' 82.00 90.00 116.18 81.89 132.70 42.70 5 8 "[* **+* *-*]"
21 . 2 2 DC O5' 2 2 DC C5' 2 2 DC C4' 2 2 DC C3' 0.00 100.00 58.18 58.81 58.08 . . 0 "[ . 1]"
22 . 2 3 DT O5' 2 3 DT C5' 2 3 DT C4' 2 3 DT C3' 0.00 100.00 60.01 73.34 72.25 . . 0 "[ . 1]"
23 . 2 5 DC O5' 2 5 DC C5' 2 5 DC C4' 2 5 DC C3' 0.00 100.00 60.06 58.17 57.44 . . 0 "[ . 1]"
24 . 2 7 DC O5' 2 7 DC C5' 2 7 DC C4' 2 7 DC C3' 0.00 100.00 59.92 52.53 69.22 . . 0 "[ . 1]"
25 . 2 9 DT O5' 2 9 DT C5' 2 9 DT C4' 2 9 DT C3' 0.00 100.00 62.59 70.38 63.56 . . 0 "[ . 1]"
26 . 2 5 DC O4' 2 5 DC C1' 2 5 DC C2' 2 5 DC C3' -33.00 -23.00 15.66 -22.90 43.43 66.43 3 6 "[ + ** *-*]"
27 . 2 9 DT O4' 2 9 DT C1' 2 9 DT C2' 2 9 DT C3' -33.00 -23.00 23.33 -22.65 35.24 58.24 1 8 "[+***.* **-]"
28 . 2 10 DC O4' 2 10 DC C1' 2 10 DC C2' 2 10 DC C3' -33.00 -23.00 27.65 -32.32 40.58 63.58 10 8 "[* **-* **+]"
29 . 2 5 DC C1' 2 5 DC C2' 2 5 DC C3' 2 5 DC C4' 31.00 41.00 -3.07 -31.04 40.24 62.04 5 6 "[ * +* -**]"
30 . 2 9 DT C1' 2 9 DT C2' 2 9 DT C3' 2 9 DT C4' 31.00 41.00 -8.49 -20.62 37.47 51.62 2 8 "[*+-*.* ***]"
31 . 2 10 DC C1' 2 10 DC C2' 2 10 DC C3' 2 10 DC C4' 31.00 41.00 -13.74 37.57 -24.23 58.51 5 8 "[* **+* *-*]"
32 . 1 1 G O4' 1 1 G C1' 1 1 G N9 1 1 G C4 -180.00 -150.00 -164.99 -168.89 -158.62 . . 0 "[ . 1]"
33 . 1 2 A O4' 1 2 A C1' 1 2 A N9 1 2 A C4 -180.00 -150.00 -167.37 -170.95 -171.14 . . 0 "[ . 1]"
34 . 1 3 A O4' 1 3 A C1' 1 3 A N9 1 3 A C4 -180.00 -150.00 -161.48 -155.91 -157.58 . . 0 "[ . 1]"
35 . 1 4 G O4' 1 4 G C1' 1 4 G N9 1 4 G C4 -180.00 -150.00 -168.44 -173.66 -161.95 . . 0 "[ . 1]"
36 . 1 5 A O4' 1 5 A C1' 1 5 A N9 1 5 A C4 -180.00 -150.00 -166.35 -163.47 -163.61 . . 0 "[ . 1]"
37 . 1 6 G O4' 1 6 G C1' 1 6 G N9 1 6 G C4 -180.00 -150.00 -165.78 -166.86 -167.38 . . 0 "[ . 1]"
38 . 1 7 A O4' 1 7 A C1' 1 7 A N9 1 7 A C4 -180.00 -150.00 -165.10 -166.68 -167.97 . . 0 "[ . 1]"
39 . 1 8 A O4' 1 8 A C1' 1 8 A N9 1 8 A C4 -180.00 -150.00 -162.92 -162.53 -163.71 . . 0 "[ . 1]"
40 . 1 9 G O4' 1 9 G C1' 1 9 G N9 1 9 G C4 -180.00 -150.00 -164.12 -162.51 -163.63 . . 0 "[ . 1]"
41 . 1 10 C O4' 1 10 C C1' 1 10 C N1 1 10 C C2 -180.00 -140.00 -159.53 -158.00 -159.50 . . 0 "[ . 1]"
42 . 2 1 DG O4' 2 1 DG C1' 2 1 DG N9 2 1 DG C4 -160.00 -130.00 -161.57 -160.02 -160.03 16.51 6 3 "[ *-.+ 1]"
43 . 2 2 DC O4' 2 2 DC C1' 2 2 DC N1 2 2 DC C2 -127.00 -87.00 -136.53 -160.40 -161.22 34.22 1 3 "[+- . *1]"
44 . 2 3 DT O4' 2 3 DT C1' 2 3 DT N1 2 3 DT C2 -140.00 -110.00 -139.33 -140.01 -140.04 18.68 9 3 "[ * . -+1]"
45 . 2 4 DT O4' 2 4 DT C1' 2 4 DT N1 2 4 DT C2 -145.00 -115.00 -138.63 -138.86 -139.94 14.57 5 3 "[ + -*]"
46 . 2 5 DC O4' 2 5 DC C1' 2 5 DC N1 2 5 DC C2 -180.00 -150.00 -138.91 -159.54 -161.38 25.49 6 6 "[ * -+ ***]"
47 . 2 6 DT O4' 2 6 DT C1' 2 6 DT N1 2 6 DT C2 -135.00 -105.00 -134.86 -128.73 -130.70 22.40 8 3 "[ -. + *]"
48 . 2 7 DC O4' 2 7 DC C1' 2 7 DC N1 2 7 DC C2 -145.00 -115.00 -139.56 -134.75 -149.70 6.62 4 2 "[ +. -1]"
49 . 2 8 DT O4' 2 8 DT C1' 2 8 DT N1 2 8 DT C2 -130.00 -100.00 -139.32 -165.51 -129.99 35.51 4 3 "[ - +. *]"
50 . 2 9 DT O4' 2 9 DT C1' 2 9 DT N1 2 9 DT C2 -180.00 -150.00 -139.17 -138.07 -141.48 15.06 3 8 "[-*+*.* ***]"
51 . 2 10 DC O4' 2 10 DC C1' 2 10 DC N1 2 10 DC C2 -180.00 -150.00 -134.93 -173.11 -121.24 28.76 10 8 "[* **-* **+]"
stop_
save_
save_distance_constraint_statistics_3
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 55
_TA_constraint_stats_list.Viol_count 208
_TA_constraint_stats_list.Viol_total 59024.17
_TA_constraint_stats_list.Viol_max 66.43
_TA_constraint_stats_list.Viol_rms 19.91
_TA_constraint_stats_list.Viol_average_all_restraints 10.73
_TA_constraint_stats_list.Viol_average_violations_only 28.38
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details .
loop_
_TA_constraint_stats.Restraint_ID
_TA_constraint_stats.Torsion_angle_name
_TA_constraint_stats.Entity_assembly_ID_1
_TA_constraint_stats.Comp_index_ID_1
_TA_constraint_stats.Comp_ID_1
_TA_constraint_stats.Atom_ID_1
_TA_constraint_stats.Entity_assembly_ID_2
_TA_constraint_stats.Comp_index_ID_2
_TA_constraint_stats.Comp_ID_2
_TA_constraint_stats.Atom_ID_2
_TA_constraint_stats.Entity_assembly_ID_3
_TA_constraint_stats.Comp_index_ID_3
_TA_constraint_stats.Comp_ID_3
_TA_constraint_stats.Atom_ID_3
_TA_constraint_stats.Entity_assembly_ID_4
_TA_constraint_stats.Comp_index_ID_4
_TA_constraint_stats.Comp_ID_4
_TA_constraint_stats.Atom_ID_4
_TA_constraint_stats.Angle_lower_bound_val
_TA_constraint_stats.Angle_upper_bound_val
_TA_constraint_stats.Angle_average
_TA_constraint_stats.Angle_minimum
_TA_constraint_stats.Angle_maximum
_TA_constraint_stats.Max_violation
_TA_constraint_stats.Max_violation_model_number
_TA_constraint_stats.Over_cutoff_violation_count
_TA_constraint_stats.Over_cutoff_violation_per_model
1 . 1 1 G C5' 1 1 G C4' 1 1 G C3' 1 1 G O3' 72.00 92.00 76.53 76.83 76.61 . . 0 "[ . 1]"
2 . 1 2 A C5' 1 2 A C4' 1 2 A C3' 1 2 A O3' 75.00 90.00 80.10 84.02 83.05 0.03 3 0 "[ . 1]"
3 . 1 3 A C5' 1 3 A C4' 1 3 A C3' 1 3 A O3' 75.00 90.00 77.51 74.96 74.90 0.63 3 0 "[ . 1]"
4 . 1 4 G C5' 1 4 G C4' 1 4 G C3' 1 4 G O3' 75.00 90.00 81.93 83.93 79.84 . . 0 "[ . 1]"
5 . 1 5 A C5' 1 5 A C4' 1 5 A C3' 1 5 A O3' 75.00 90.00 79.01 75.86 75.32 . . 0 "[ . 1]"
6 . 1 6 G C5' 1 6 G C4' 1 6 G C3' 1 6 G O3' 75.00 90.00 80.01 77.72 85.49 . . 0 "[ . 1]"
7 . 1 7 A C5' 1 7 A C4' 1 7 A C3' 1 7 A O3' 75.00 90.00 80.65 76.66 76.36 . . 0 "[ . 1]"
8 . 1 8 A C5' 1 8 A C4' 1 8 A C3' 1 8 A O3' 75.00 90.00 80.01 78.14 77.26 . . 0 "[ . 1]"
9 . 1 9 G C5' 1 9 G C4' 1 9 G C3' 1 9 G O3' 75.00 90.00 80.97 79.18 78.94 . . 0 "[ . 1]"
10 . 1 10 C C5' 1 10 C C4' 1 10 C C3' 1 10 C O3' 72.00 92.00 80.79 79.48 86.55 . . 0 "[ . 1]"
11 . 2 1 DG C5' 2 1 DG C4' 2 1 DG C3' 2 1 DG O3' 82.00 90.00 94.93 80.17 106.74 16.74 10 4 "[ * -* +]"
12 . 2 2 DC C5' 2 2 DC C4' 2 2 DC C3' 2 2 DC O3' 107.25 134.34 110.48 81.75 130.61 25.50 9 3 "[-* . +1]"
13 . 2 3 DT C5' 2 3 DT C4' 2 3 DT C3' 2 3 DT O3' 117.36 143.48 109.60 75.48 129.45 41.88 3 3 "[ + . *-1]"
14 . 2 4 DT C5' 2 4 DT C4' 2 4 DT C3' 2 4 DT O3' 124.26 148.75 112.14 81.94 124.64 42.32 5 3 "[ + -*]"
15 . 2 5 DC C5' 2 5 DC C4' 2 5 DC C3' 2 5 DC O3' 82.00 90.00 110.07 81.58 136.00 46.00 9 6 "[ * ** -+*]"
16 . 2 6 DT C5' 2 6 DT C4' 2 6 DT C3' 2 6 DT O3' 82.00 90.00 117.74 132.34 132.33 42.34 2 7 "[*+* *-* *1]"
17 . 2 7 DC C5' 2 7 DC C4' 2 7 DC C3' 2 7 DC O3' 82.00 90.00 111.87 125.63 87.99 47.44 10 6 "[ -* .*** +]"
18 . 2 8 DT C5' 2 8 DT C4' 2 8 DT C3' 2 8 DT O3' 82.00 90.00 101.79 81.89 118.22 28.22 5 7 "[* * +***-1]"
19 . 2 9 DT C5' 2 9 DT C4' 2 9 DT C3' 2 9 DT O3' 115.97 142.34 111.17 120.41 115.90 34.20 7 2 "[ - + 1]"
20 . 2 10 DC C5' 2 10 DC C4' 2 10 DC C3' 2 10 DC O3' 109.22 136.26 116.18 81.89 132.70 27.33 2 2 "[ + . - 1]"
21 . 2 2 DC O5' 2 2 DC C5' 2 2 DC C4' 2 2 DC C3' 0.00 100.00 58.18 58.81 58.08 . . 0 "[ . 1]"
22 . 2 3 DT O5' 2 3 DT C5' 2 3 DT C4' 2 3 DT C3' 0.00 100.00 60.01 73.34 72.25 . . 0 "[ . 1]"
23 . 2 5 DC O5' 2 5 DC C5' 2 5 DC C4' 2 5 DC C3' 0.00 100.00 60.06 58.17 57.44 . . 0 "[ . 1]"
24 . 2 7 DC O5' 2 7 DC C5' 2 7 DC C4' 2 7 DC C3' 0.00 100.00 59.92 52.53 69.22 . . 0 "[ . 1]"
25 . 2 9 DT O5' 2 9 DT C5' 2 9 DT C4' 2 9 DT C3' 0.00 100.00 62.59 70.38 63.56 . . 0 "[ . 1]"
26 . 2 1 DG O4' 2 1 DG C1' 2 1 DG C2' 2 1 DG C3' -33.00 -23.00 11.84 -22.90 32.50 55.50 10 7 "[*- * ***+]"
27 . 2 5 DC O4' 2 5 DC C1' 2 5 DC C2' 2 5 DC C3' -33.00 -23.00 15.66 -22.90 43.43 66.43 3 6 "[ + ** *-*]"
28 . 2 6 DT O4' 2 6 DT C1' 2 6 DT C2' 2 6 DT C3' -33.00 -23.00 20.99 -26.82 42.29 65.29 9 7 "[*-* *** +1]"
29 . 2 7 DC O4' 2 7 DC C1' 2 7 DC C2' 2 7 DC C3' -33.00 -23.00 15.35 39.21 -21.56 64.83 7 6 "[ ** .*+- *]"
30 . 2 8 DT O4' 2 8 DT C1' 2 8 DT C2' 2 8 DT C3' -33.00 -23.00 18.15 -22.98 35.65 58.65 8 7 "[* - ***+*1]"
31 . 2 1 DG C1' 2 1 DG C2' 2 1 DG C3' 2 1 DG C4' 31.00 41.00 7.55 5.99 4.44 44.04 10 7 "[*- * ***+]"
32 . 2 5 DC C1' 2 5 DC C2' 2 5 DC C3' 2 5 DC C4' 31.00 41.00 -3.07 -31.04 40.24 62.04 5 6 "[ * +* -**]"
33 . 2 6 DT C1' 2 6 DT C2' 2 6 DT C3' 2 6 DT C4' 31.00 41.00 -11.02 -31.34 38.20 62.34 5 7 "[-** +** *1]"
34 . 2 7 DC C1' 2 7 DC C2' 2 7 DC C3' 2 7 DC C4' 31.00 41.00 -4.19 -33.18 41.11 64.18 10 6 "[ -* .*** +]"
35 . 2 8 DT C1' 2 8 DT C2' 2 8 DT C3' 2 8 DT C4' 31.00 41.00 -1.88 34.90 -13.19 51.93 1 7 "[+ - *****1]"
36 . 1 1 G O4' 1 1 G C1' 1 1 G N9 1 1 G C4 -180.00 -150.00 -164.99 -168.89 -158.62 . . 0 "[ . 1]"
37 . 1 2 A O4' 1 2 A C1' 1 2 A N9 1 2 A C4 -180.00 -150.00 -167.37 -170.95 -171.14 . . 0 "[ . 1]"
38 . 1 3 A O4' 1 3 A C1' 1 3 A N9 1 3 A C4 -180.00 -150.00 -161.48 -155.91 -157.58 . . 0 "[ . 1]"
39 . 1 4 G O4' 1 4 G C1' 1 4 G N9 1 4 G C4 -180.00 -150.00 -168.44 -173.66 -161.95 . . 0 "[ . 1]"
40 . 1 5 A O4' 1 5 A C1' 1 5 A N9 1 5 A C4 -180.00 -150.00 -166.35 -163.47 -163.61 . . 0 "[ . 1]"
41 . 1 6 G O4' 1 6 G C1' 1 6 G N9 1 6 G C4 -180.00 -150.00 -165.78 -166.86 -167.38 . . 0 "[ . 1]"
42 . 1 7 A O4' 1 7 A C1' 1 7 A N9 1 7 A C4 -180.00 -150.00 -165.10 -166.68 -167.97 . . 0 "[ . 1]"
43 . 1 8 A O4' 1 8 A C1' 1 8 A N9 1 8 A C4 -180.00 -150.00 -162.92 -162.53 -163.71 . . 0 "[ . 1]"
44 . 1 9 G O4' 1 9 G C1' 1 9 G N9 1 9 G C4 -180.00 -150.00 -164.12 -162.51 -163.63 . . 0 "[ . 1]"
45 . 1 10 C O4' 1 10 C C1' 1 10 C N1 1 10 C C2 -180.00 -140.00 -159.53 -158.00 -159.50 . . 0 "[ . 1]"
46 . 2 1 DG O4' 2 1 DG C1' 2 1 DG N9 2 1 DG C4 -180.00 -150.00 -161.57 -160.02 -160.03 . . 0 "[ . 1]"
47 . 2 2 DC O4' 2 2 DC C1' 2 2 DC N1 2 2 DC C2 -127.00 -87.00 -136.53 -160.40 -161.22 34.22 1 3 "[+- . *1]"
48 . 2 3 DT O4' 2 3 DT C1' 2 3 DT N1 2 3 DT C2 -140.00 -110.00 -139.33 -140.01 -140.04 18.68 9 3 "[ * . -+1]"
49 . 2 4 DT O4' 2 4 DT C1' 2 4 DT N1 2 4 DT C2 -145.00 -115.00 -138.63 -138.86 -139.94 14.57 5 3 "[ + -*]"
50 . 2 5 DC O4' 2 5 DC C1' 2 5 DC N1 2 5 DC C2 -180.00 -150.00 -138.91 -159.54 -161.38 25.49 6 6 "[ * -+ ***]"
51 . 2 6 DT O4' 2 6 DT C1' 2 6 DT N1 2 6 DT C2 -180.00 -150.00 -134.86 -128.73 -130.70 29.81 9 7 "[-** *** +1]"
52 . 2 7 DC O4' 2 7 DC C1' 2 7 DC N1 2 7 DC C2 -180.00 -150.00 -139.56 -134.75 -149.70 22.03 6 6 "[ ** .+*- *]"
53 . 2 8 DT O4' 2 8 DT C1' 2 8 DT N1 2 8 DT C2 -180.00 -150.00 -139.32 -165.51 -129.99 20.01 6 7 "[* * *+**-1]"
54 . 2 9 DT O4' 2 9 DT C1' 2 9 DT N1 2 9 DT C2 -165.00 -135.00 -139.17 -138.07 -141.48 0.06 3 0 "[ . 1]"
55 . 2 10 DC O4' 2 10 DC C1' 2 10 DC N1 2 10 DC C2 -130.00 -100.00 -134.93 -173.11 -121.24 43.11 7 2 "[ - . + 1]"
stop_
save_
save_distance_constraint_statistics_4
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 51
_TA_constraint_stats_list.Viol_count 175
_TA_constraint_stats_list.Viol_total 45782.75
_TA_constraint_stats_list.Viol_max 65.29
_TA_constraint_stats_list.Viol_rms 17.96
_TA_constraint_stats_list.Viol_average_all_restraints 8.98
_TA_constraint_stats_list.Viol_average_violations_only 26.16
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details .
loop_
_TA_constraint_stats.Restraint_ID
_TA_constraint_stats.Torsion_angle_name
_TA_constraint_stats.Entity_assembly_ID_1
_TA_constraint_stats.Comp_index_ID_1
_TA_constraint_stats.Comp_ID_1
_TA_constraint_stats.Atom_ID_1
_TA_constraint_stats.Entity_assembly_ID_2
_TA_constraint_stats.Comp_index_ID_2
_TA_constraint_stats.Comp_ID_2
_TA_constraint_stats.Atom_ID_2
_TA_constraint_stats.Entity_assembly_ID_3
_TA_constraint_stats.Comp_index_ID_3
_TA_constraint_stats.Comp_ID_3
_TA_constraint_stats.Atom_ID_3
_TA_constraint_stats.Entity_assembly_ID_4
_TA_constraint_stats.Comp_index_ID_4
_TA_constraint_stats.Comp_ID_4
_TA_constraint_stats.Atom_ID_4
_TA_constraint_stats.Angle_lower_bound_val
_TA_constraint_stats.Angle_upper_bound_val
_TA_constraint_stats.Angle_average
_TA_constraint_stats.Angle_minimum
_TA_constraint_stats.Angle_maximum
_TA_constraint_stats.Max_violation
_TA_constraint_stats.Max_violation_model_number
_TA_constraint_stats.Over_cutoff_violation_count
_TA_constraint_stats.Over_cutoff_violation_per_model
1 . 1 1 G C5' 1 1 G C4' 1 1 G C3' 1 1 G O3' 72.00 92.00 76.53 76.83 76.61 . . 0 "[ . 1]"
2 . 1 2 A C5' 1 2 A C4' 1 2 A C3' 1 2 A O3' 75.00 90.00 80.10 84.02 83.05 0.03 3 0 "[ . 1]"
3 . 1 3 A C5' 1 3 A C4' 1 3 A C3' 1 3 A O3' 75.00 90.00 77.51 74.96 74.90 0.63 3 0 "[ . 1]"
4 . 1 4 G C5' 1 4 G C4' 1 4 G C3' 1 4 G O3' 75.00 90.00 81.93 83.93 79.84 . . 0 "[ . 1]"
5 . 1 5 A C5' 1 5 A C4' 1 5 A C3' 1 5 A O3' 75.00 90.00 79.01 75.86 75.32 . . 0 "[ . 1]"
6 . 1 6 G C5' 1 6 G C4' 1 6 G C3' 1 6 G O3' 75.00 90.00 80.01 77.72 85.49 . . 0 "[ . 1]"
7 . 1 7 A C5' 1 7 A C4' 1 7 A C3' 1 7 A O3' 75.00 90.00 80.65 76.66 76.36 . . 0 "[ . 1]"
8 . 1 8 A C5' 1 8 A C4' 1 8 A C3' 1 8 A O3' 75.00 90.00 80.01 78.14 77.26 . . 0 "[ . 1]"
9 . 1 9 G C5' 1 9 G C4' 1 9 G C3' 1 9 G O3' 75.00 90.00 80.97 79.18 78.94 . . 0 "[ . 1]"
10 . 1 10 C C5' 1 10 C C4' 1 10 C C3' 1 10 C O3' 72.00 92.00 80.79 79.48 86.55 . . 0 "[ . 1]"
11 . 2 1 DG C5' 2 1 DG C4' 2 1 DG C3' 2 1 DG O3' 94.25 119.43 94.93 80.17 106.74 14.08 3 3 "[ +-.* 1]"
12 . 2 2 DC C5' 2 2 DC C4' 2 2 DC C3' 2 2 DC O3' 107.25 134.34 110.48 81.75 130.61 25.50 9 3 "[-* . +1]"
13 . 2 3 DT C5' 2 3 DT C4' 2 3 DT C3' 2 3 DT O3' 117.36 143.48 109.60 75.48 129.45 41.88 3 3 "[ + . *-1]"
14 . 2 4 DT C5' 2 4 DT C4' 2 4 DT C3' 2 4 DT O3' 82.00 90.00 112.14 81.94 124.64 34.64 1 7 "[+***.*-* 1]"
15 . 2 5 DC C5' 2 5 DC C4' 2 5 DC C3' 2 5 DC O3' 122.88 147.76 110.07 81.58 136.00 41.30 7 4 "[-* *. + 1]"
16 . 2 6 DT C5' 2 6 DT C4' 2 6 DT C3' 2 6 DT O3' 82.00 90.00 117.74 132.34 132.33 42.34 2 7 "[*+* *-* *1]"
17 . 2 7 DC C5' 2 7 DC C4' 2 7 DC C3' 2 7 DC O3' 125.63 149.70 111.87 125.63 87.99 44.03 9 4 "[* *- +1]"
18 . 2 8 DT C5' 2 8 DT C4' 2 8 DT C3' 2 8 DT O3' 82.00 90.00 101.79 81.89 118.22 28.22 5 7 "[* * +***-1]"
19 . 2 9 DT C5' 2 9 DT C4' 2 9 DT C3' 2 9 DT O3' 115.97 142.34 111.17 120.41 115.90 34.20 7 2 "[ - + 1]"
20 . 2 10 DC C5' 2 10 DC C4' 2 10 DC C3' 2 10 DC O3' 109.22 136.26 116.18 81.89 132.70 27.33 2 2 "[ + . - 1]"
21 . 2 2 DC O5' 2 2 DC C5' 2 2 DC C4' 2 2 DC C3' 0.00 100.00 58.18 58.81 58.08 . . 0 "[ . 1]"
22 . 2 3 DT O5' 2 3 DT C5' 2 3 DT C4' 2 3 DT C3' 0.00 100.00 60.01 73.34 72.25 . . 0 "[ . 1]"
23 . 2 5 DC O5' 2 5 DC C5' 2 5 DC C4' 2 5 DC C3' 0.00 100.00 60.06 58.17 57.44 . . 0 "[ . 1]"
24 . 2 7 DC O5' 2 7 DC C5' 2 7 DC C4' 2 7 DC C3' 0.00 100.00 59.92 52.53 69.22 . . 0 "[ . 1]"
25 . 2 9 DT O5' 2 9 DT C5' 2 9 DT C4' 2 9 DT C3' 0.00 100.00 62.59 70.38 63.56 . . 0 "[ . 1]"
26 . 2 4 DT O4' 2 4 DT C1' 2 4 DT C2' 2 4 DT C3' -33.00 -23.00 19.25 -22.90 39.22 62.22 1 7 "[+***.*-* 1]"
27 . 2 6 DT O4' 2 6 DT C1' 2 6 DT C2' 2 6 DT C3' -33.00 -23.00 20.99 -26.82 42.29 65.29 9 7 "[*-* *** +1]"
28 . 2 8 DT O4' 2 8 DT C1' 2 8 DT C2' 2 8 DT C3' -33.00 -23.00 18.15 -22.98 35.65 58.65 8 7 "[* - ***+*1]"
29 . 2 4 DT C1' 2 4 DT C2' 2 4 DT C3' 2 4 DT C4' 31.00 41.00 -6.54 -24.66 -25.34 56.34 1 7 "[+***.*-* 1]"
30 . 2 6 DT C1' 2 6 DT C2' 2 6 DT C3' 2 6 DT C4' 31.00 41.00 -11.02 -31.34 38.20 62.34 5 7 "[-** +** *1]"
31 . 2 8 DT C1' 2 8 DT C2' 2 8 DT C3' 2 8 DT C4' 31.00 41.00 -1.88 34.90 -13.19 51.93 1 7 "[+ - *****1]"
32 . 1 1 G O4' 1 1 G C1' 1 1 G N9 1 1 G C4 -180.00 -150.00 -164.99 -168.89 -158.62 . . 0 "[ . 1]"
33 . 1 2 A O4' 1 2 A C1' 1 2 A N9 1 2 A C4 -180.00 -150.00 -167.37 -170.95 -171.14 . . 0 "[ . 1]"
34 . 1 3 A O4' 1 3 A C1' 1 3 A N9 1 3 A C4 -180.00 -150.00 -161.48 -155.91 -157.58 . . 0 "[ . 1]"
35 . 1 4 G O4' 1 4 G C1' 1 4 G N9 1 4 G C4 -180.00 -150.00 -168.44 -173.66 -161.95 . . 0 "[ . 1]"
36 . 1 5 A O4' 1 5 A C1' 1 5 A N9 1 5 A C4 -180.00 -150.00 -166.35 -163.47 -163.61 . . 0 "[ . 1]"
37 . 1 6 G O4' 1 6 G C1' 1 6 G N9 1 6 G C4 -180.00 -150.00 -165.78 -166.86 -167.38 . . 0 "[ . 1]"
38 . 1 7 A O4' 1 7 A C1' 1 7 A N9 1 7 A C4 -180.00 -150.00 -165.10 -166.68 -167.97 . . 0 "[ . 1]"
39 . 1 8 A O4' 1 8 A C1' 1 8 A N9 1 8 A C4 -180.00 -150.00 -162.92 -162.53 -163.71 . . 0 "[ . 1]"
40 . 1 9 G O4' 1 9 G C1' 1 9 G N9 1 9 G C4 -180.00 -150.00 -164.12 -162.51 -163.63 . . 0 "[ . 1]"
41 . 1 10 C O4' 1 10 C C1' 1 10 C N1 1 10 C C2 -180.00 -140.00 -159.53 -158.00 -159.50 . . 0 "[ . 1]"
42 . 2 1 DG O4' 2 1 DG C1' 2 1 DG N9 2 1 DG C4 -160.00 -130.00 -161.57 -160.02 -160.03 16.51 6 3 "[ *-.+ 1]"
43 . 2 2 DC O4' 2 2 DC C1' 2 2 DC N1 2 2 DC C2 -127.00 -87.00 -136.53 -160.40 -161.22 34.22 1 3 "[+- . *1]"
44 . 2 3 DT O4' 2 3 DT C1' 2 3 DT N1 2 3 DT C2 -140.00 -110.00 -139.33 -140.01 -140.04 18.68 9 3 "[ * . -+1]"
45 . 2 4 DT O4' 2 4 DT C1' 2 4 DT N1 2 4 DT C2 -180.00 -150.00 -138.63 -138.86 -139.94 26.11 6 7 "[-***.+** 1]"
46 . 2 5 DC O4' 2 5 DC C1' 2 5 DC N1 2 5 DC C2 -128.00 -88.00 -138.91 -159.54 -161.38 33.38 1 4 "[+* -. * 1]"
47 . 2 6 DT O4' 2 6 DT C1' 2 6 DT N1 2 6 DT C2 -180.00 -150.00 -134.86 -128.73 -130.70 29.81 9 7 "[-** *** +1]"
48 . 2 7 DC O4' 2 7 DC C1' 2 7 DC N1 2 7 DC C2 -145.00 -115.00 -139.56 -134.75 -149.70 6.62 4 2 "[ +. -1]"
49 . 2 8 DT O4' 2 8 DT C1' 2 8 DT N1 2 8 DT C2 -180.00 -150.00 -139.32 -165.51 -129.99 20.01 6 7 "[* * *+**-1]"
50 . 2 9 DT O4' 2 9 DT C1' 2 9 DT N1 2 9 DT C2 -165.00 -135.00 -139.17 -138.07 -141.48 0.06 3 0 "[ . 1]"
51 . 2 10 DC O4' 2 10 DC C1' 2 10 DC N1 2 10 DC C2 -130.00 -100.00 -134.93 -173.11 -121.24 43.11 7 2 "[ - . + 1]"
stop_
save_
save_distance_constraint_statistics_5
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 51
_TA_constraint_stats_list.Viol_count 176
_TA_constraint_stats_list.Viol_total 43796.48
_TA_constraint_stats_list.Viol_max 66.43
_TA_constraint_stats_list.Viol_rms 18.34
_TA_constraint_stats_list.Viol_average_all_restraints 8.59
_TA_constraint_stats_list.Viol_average_violations_only 24.88
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details .
loop_
_TA_constraint_stats.Restraint_ID
_TA_constraint_stats.Torsion_angle_name
_TA_constraint_stats.Entity_assembly_ID_1
_TA_constraint_stats.Comp_index_ID_1
_TA_constraint_stats.Comp_ID_1
_TA_constraint_stats.Atom_ID_1
_TA_constraint_stats.Entity_assembly_ID_2
_TA_constraint_stats.Comp_index_ID_2
_TA_constraint_stats.Comp_ID_2
_TA_constraint_stats.Atom_ID_2
_TA_constraint_stats.Entity_assembly_ID_3
_TA_constraint_stats.Comp_index_ID_3
_TA_constraint_stats.Comp_ID_3
_TA_constraint_stats.Atom_ID_3
_TA_constraint_stats.Entity_assembly_ID_4
_TA_constraint_stats.Comp_index_ID_4
_TA_constraint_stats.Comp_ID_4
_TA_constraint_stats.Atom_ID_4
_TA_constraint_stats.Angle_lower_bound_val
_TA_constraint_stats.Angle_upper_bound_val
_TA_constraint_stats.Angle_average
_TA_constraint_stats.Angle_minimum
_TA_constraint_stats.Angle_maximum
_TA_constraint_stats.Max_violation
_TA_constraint_stats.Max_violation_model_number
_TA_constraint_stats.Over_cutoff_violation_count
_TA_constraint_stats.Over_cutoff_violation_per_model
1 . 1 1 G C5' 1 1 G C4' 1 1 G C3' 1 1 G O3' 72.00 92.00 76.53 76.83 76.61 . . 0 "[ . 1]"
2 . 1 2 A C5' 1 2 A C4' 1 2 A C3' 1 2 A O3' 75.00 90.00 80.10 84.02 83.05 0.03 3 0 "[ . 1]"
3 . 1 3 A C5' 1 3 A C4' 1 3 A C3' 1 3 A O3' 75.00 90.00 77.51 74.96 74.90 0.63 3 0 "[ . 1]"
4 . 1 4 G C5' 1 4 G C4' 1 4 G C3' 1 4 G O3' 75.00 90.00 81.93 83.93 79.84 . . 0 "[ . 1]"
5 . 1 5 A C5' 1 5 A C4' 1 5 A C3' 1 5 A O3' 75.00 90.00 79.01 75.86 75.32 . . 0 "[ . 1]"
6 . 1 6 G C5' 1 6 G C4' 1 6 G C3' 1 6 G O3' 75.00 90.00 80.01 77.72 85.49 . . 0 "[ . 1]"
7 . 1 7 A C5' 1 7 A C4' 1 7 A C3' 1 7 A O3' 75.00 90.00 80.65 76.66 76.36 . . 0 "[ . 1]"
8 . 1 8 A C5' 1 8 A C4' 1 8 A C3' 1 8 A O3' 75.00 90.00 80.01 78.14 77.26 . . 0 "[ . 1]"
9 . 1 9 G C5' 1 9 G C4' 1 9 G C3' 1 9 G O3' 75.00 90.00 80.97 79.18 78.94 . . 0 "[ . 1]"
10 . 1 10 C C5' 1 10 C C4' 1 10 C C3' 1 10 C O3' 72.00 92.00 80.79 79.48 86.55 . . 0 "[ . 1]"
11 . 2 1 DG C5' 2 1 DG C4' 2 1 DG C3' 2 1 DG O3' 94.25 119.43 94.93 80.17 106.74 14.08 3 3 "[ +-.* 1]"
12 . 2 2 DC C5' 2 2 DC C4' 2 2 DC C3' 2 2 DC O3' 82.00 90.00 110.48 81.75 130.61 40.61 4 7 "[ *+***- *]"
13 . 2 3 DT C5' 2 3 DT C4' 2 3 DT C3' 2 3 DT O3' 117.36 143.48 109.60 75.48 129.45 41.88 3 3 "[ + . *-1]"
14 . 2 4 DT C5' 2 4 DT C4' 2 4 DT C3' 2 4 DT O3' 124.26 148.75 112.14 81.94 124.64 42.32 5 3 "[ + -*]"
15 . 2 5 DC C5' 2 5 DC C4' 2 5 DC C3' 2 5 DC O3' 82.00 90.00 110.07 81.58 136.00 46.00 9 6 "[ * ** -+*]"
16 . 2 6 DT C5' 2 6 DT C4' 2 6 DT C3' 2 6 DT O3' 132.38 153.92 117.74 132.34 132.33 50.57 4 3 "[ +. - *]"
17 . 2 7 DC C5' 2 7 DC C4' 2 7 DC C3' 2 7 DC O3' 82.00 90.00 111.87 125.63 87.99 47.44 10 6 "[ -* .*** +]"
18 . 2 8 DT C5' 2 8 DT C4' 2 8 DT C3' 2 8 DT O3' 98.06 124.26 101.79 81.89 118.22 16.17 4 3 "[ - +. *]"
19 . 2 9 DT C5' 2 9 DT C4' 2 9 DT C3' 2 9 DT O3' 115.97 142.34 111.17 120.41 115.90 34.20 7 2 "[ - + 1]"
20 . 2 10 DC C5' 2 10 DC C4' 2 10 DC C3' 2 10 DC O3' 109.22 136.26 116.18 81.89 132.70 27.33 2 2 "[ + . - 1]"
21 . 2 2 DC O5' 2 2 DC C5' 2 2 DC C4' 2 2 DC C3' 0.00 100.00 58.18 58.81 58.08 . . 0 "[ . 1]"
22 . 2 3 DT O5' 2 3 DT C5' 2 3 DT C4' 2 3 DT C3' 0.00 100.00 60.01 73.34 72.25 . . 0 "[ . 1]"
23 . 2 5 DC O5' 2 5 DC C5' 2 5 DC C4' 2 5 DC C3' 0.00 100.00 60.06 58.17 57.44 . . 0 "[ . 1]"
24 . 2 7 DC O5' 2 7 DC C5' 2 7 DC C4' 2 7 DC C3' 0.00 100.00 59.92 52.53 69.22 . . 0 "[ . 1]"
25 . 2 9 DT O5' 2 9 DT C5' 2 9 DT C4' 2 9 DT C3' 0.00 100.00 62.59 70.38 63.56 . . 0 "[ . 1]"
26 . 2 2 DC O4' 2 2 DC C1' 2 2 DC C2' 2 2 DC C3' -33.00 -23.00 22.28 -22.82 -22.88 64.25 10 7 "[ -***** +]"
27 . 2 5 DC O4' 2 5 DC C1' 2 5 DC C2' 2 5 DC C3' -33.00 -23.00 15.66 -22.90 43.43 66.43 3 6 "[ + ** *-*]"
28 . 2 7 DC O4' 2 7 DC C1' 2 7 DC C2' 2 7 DC C3' -33.00 -23.00 15.35 39.21 -21.56 64.83 7 6 "[ ** .*+- *]"
29 . 2 2 DC C1' 2 2 DC C2' 2 2 DC C3' 2 2 DC C4' 31.00 41.00 -7.96 37.78 37.45 60.51 4 7 "[ *+***- *]"
30 . 2 5 DC C1' 2 5 DC C2' 2 5 DC C3' 2 5 DC C4' 31.00 41.00 -3.07 -31.04 40.24 62.04 5 6 "[ * +* -**]"
31 . 2 7 DC C1' 2 7 DC C2' 2 7 DC C3' 2 7 DC C4' 31.00 41.00 -4.19 -33.18 41.11 64.18 10 6 "[ -* .*** +]"
32 . 1 1 G O4' 1 1 G C1' 1 1 G N9 1 1 G C4 -180.00 -150.00 -164.99 -168.89 -158.62 . . 0 "[ . 1]"
33 . 1 2 A O4' 1 2 A C1' 1 2 A N9 1 2 A C4 -180.00 -150.00 -167.37 -170.95 -171.14 . . 0 "[ . 1]"
34 . 1 3 A O4' 1 3 A C1' 1 3 A N9 1 3 A C4 -180.00 -150.00 -161.48 -155.91 -157.58 . . 0 "[ . 1]"
35 . 1 4 G O4' 1 4 G C1' 1 4 G N9 1 4 G C4 -180.00 -150.00 -168.44 -173.66 -161.95 . . 0 "[ . 1]"
36 . 1 5 A O4' 1 5 A C1' 1 5 A N9 1 5 A C4 -180.00 -150.00 -166.35 -163.47 -163.61 . . 0 "[ . 1]"
37 . 1 6 G O4' 1 6 G C1' 1 6 G N9 1 6 G C4 -180.00 -150.00 -165.78 -166.86 -167.38 . . 0 "[ . 1]"
38 . 1 7 A O4' 1 7 A C1' 1 7 A N9 1 7 A C4 -180.00 -150.00 -165.10 -166.68 -167.97 . . 0 "[ . 1]"
39 . 1 8 A O4' 1 8 A C1' 1 8 A N9 1 8 A C4 -180.00 -150.00 -162.92 -162.53 -163.71 . . 0 "[ . 1]"
40 . 1 9 G O4' 1 9 G C1' 1 9 G N9 1 9 G C4 -180.00 -150.00 -164.12 -162.51 -163.63 . . 0 "[ . 1]"
41 . 1 10 C O4' 1 10 C C1' 1 10 C N1 1 10 C C2 -180.00 -140.00 -159.53 -158.00 -159.50 . . 0 "[ . 1]"
42 . 2 1 DG O4' 2 1 DG C1' 2 1 DG N9 2 1 DG C4 -160.00 -130.00 -161.57 -160.02 -160.03 16.51 6 3 "[ *-.+ 1]"
43 . 2 2 DC O4' 2 2 DC C1' 2 2 DC N1 2 2 DC C2 -180.00 -150.00 -136.53 -160.40 -161.22 27.52 3 7 "[ +**-** *]"
44 . 2 3 DT O4' 2 3 DT C1' 2 3 DT N1 2 3 DT C2 -140.00 -110.00 -139.33 -140.01 -140.04 18.68 9 3 "[ * . -+1]"
45 . 2 4 DT O4' 2 4 DT C1' 2 4 DT N1 2 4 DT C2 -145.00 -115.00 -138.63 -138.86 -139.94 14.57 5 3 "[ + -*]"
46 . 2 5 DC O4' 2 5 DC C1' 2 5 DC N1 2 5 DC C2 -180.00 -150.00 -138.91 -159.54 -161.38 25.49 6 6 "[ * -+ ***]"
47 . 2 6 DT O4' 2 6 DT C1' 2 6 DT N1 2 6 DT C2 -135.00 -105.00 -134.86 -128.73 -130.70 22.40 8 3 "[ -. + *]"
48 . 2 7 DC O4' 2 7 DC C1' 2 7 DC N1 2 7 DC C2 -180.00 -150.00 -139.56 -134.75 -149.70 22.03 6 6 "[ ** .+*- *]"
49 . 2 8 DT O4' 2 8 DT C1' 2 8 DT N1 2 8 DT C2 -130.00 -100.00 -139.32 -165.51 -129.99 35.51 4 3 "[ - +. *]"
50 . 2 9 DT O4' 2 9 DT C1' 2 9 DT N1 2 9 DT C2 -165.00 -135.00 -139.17 -138.07 -141.48 0.06 3 0 "[ . 1]"
51 . 2 10 DC O4' 2 10 DC C1' 2 10 DC N1 2 10 DC C2 -130.00 -100.00 -134.93 -173.11 -121.24 43.11 7 2 "[ - . + 1]"
stop_
save_
save_distance_constraint_statistics_6
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 49
_TA_constraint_stats_list.Viol_count 155
_TA_constraint_stats_list.Viol_total 37218.65
_TA_constraint_stats_list.Viol_max 65.29
_TA_constraint_stats_list.Viol_rms 16.89
_TA_constraint_stats_list.Viol_average_all_restraints 7.60
_TA_constraint_stats_list.Viol_average_violations_only 24.01
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details .
loop_
_TA_constraint_stats.Restraint_ID
_TA_constraint_stats.Torsion_angle_name
_TA_constraint_stats.Entity_assembly_ID_1
_TA_constraint_stats.Comp_index_ID_1
_TA_constraint_stats.Comp_ID_1
_TA_constraint_stats.Atom_ID_1
_TA_constraint_stats.Entity_assembly_ID_2
_TA_constraint_stats.Comp_index_ID_2
_TA_constraint_stats.Comp_ID_2
_TA_constraint_stats.Atom_ID_2
_TA_constraint_stats.Entity_assembly_ID_3
_TA_constraint_stats.Comp_index_ID_3
_TA_constraint_stats.Comp_ID_3
_TA_constraint_stats.Atom_ID_3
_TA_constraint_stats.Entity_assembly_ID_4
_TA_constraint_stats.Comp_index_ID_4
_TA_constraint_stats.Comp_ID_4
_TA_constraint_stats.Atom_ID_4
_TA_constraint_stats.Angle_lower_bound_val
_TA_constraint_stats.Angle_upper_bound_val
_TA_constraint_stats.Angle_average
_TA_constraint_stats.Angle_minimum
_TA_constraint_stats.Angle_maximum
_TA_constraint_stats.Max_violation
_TA_constraint_stats.Max_violation_model_number
_TA_constraint_stats.Over_cutoff_violation_count
_TA_constraint_stats.Over_cutoff_violation_per_model
1 . 1 1 G C5' 1 1 G C4' 1 1 G C3' 1 1 G O3' 72.00 92.00 76.53 76.83 76.61 . . 0 "[ . 1]"
2 . 1 2 A C5' 1 2 A C4' 1 2 A C3' 1 2 A O3' 75.00 90.00 80.10 84.02 83.05 0.03 3 0 "[ . 1]"
3 . 1 3 A C5' 1 3 A C4' 1 3 A C3' 1 3 A O3' 75.00 90.00 77.51 74.96 74.90 0.63 3 0 "[ . 1]"
4 . 1 4 G C5' 1 4 G C4' 1 4 G C3' 1 4 G O3' 75.00 90.00 81.93 83.93 79.84 . . 0 "[ . 1]"
5 . 1 5 A C5' 1 5 A C4' 1 5 A C3' 1 5 A O3' 75.00 90.00 79.01 75.86 75.32 . . 0 "[ . 1]"
6 . 1 6 G C5' 1 6 G C4' 1 6 G C3' 1 6 G O3' 75.00 90.00 80.01 77.72 85.49 . . 0 "[ . 1]"
7 . 1 7 A C5' 1 7 A C4' 1 7 A C3' 1 7 A O3' 75.00 90.00 80.65 76.66 76.36 . . 0 "[ . 1]"
8 . 1 8 A C5' 1 8 A C4' 1 8 A C3' 1 8 A O3' 75.00 90.00 80.01 78.14 77.26 . . 0 "[ . 1]"
9 . 1 9 G C5' 1 9 G C4' 1 9 G C3' 1 9 G O3' 75.00 90.00 80.97 79.18 78.94 . . 0 "[ . 1]"
10 . 1 10 C C5' 1 10 C C4' 1 10 C C3' 1 10 C O3' 72.00 92.00 80.79 79.48 86.55 . . 0 "[ . 1]"
11 . 2 1 DG C5' 2 1 DG C4' 2 1 DG C3' 2 1 DG O3' 94.25 119.43 94.93 80.17 106.74 14.08 3 3 "[ +-.* 1]"
12 . 2 2 DC C5' 2 2 DC C4' 2 2 DC C3' 2 2 DC O3' 107.25 134.34 110.48 81.75 130.61 25.50 9 3 "[-* . +1]"
13 . 2 3 DT C5' 2 3 DT C4' 2 3 DT C3' 2 3 DT O3' 82.00 90.00 109.60 75.48 129.45 39.45 1 8 "[+*-**** *]"
14 . 2 4 DT C5' 2 4 DT C4' 2 4 DT C3' 2 4 DT O3' 124.26 148.75 112.14 81.94 124.64 42.32 5 3 "[ + -*]"
15 . 2 5 DC C5' 2 5 DC C4' 2 5 DC C3' 2 5 DC O3' 122.88 147.76 110.07 81.58 136.00 41.30 7 4 "[-* *. + 1]"
16 . 2 6 DT C5' 2 6 DT C4' 2 6 DT C3' 2 6 DT O3' 82.00 90.00 117.74 132.34 132.33 42.34 2 7 "[*+* *-* *1]"
17 . 2 7 DC C5' 2 7 DC C4' 2 7 DC C3' 2 7 DC O3' 125.63 149.70 111.87 125.63 87.99 44.03 9 4 "[* *- +1]"
18 . 2 8 DT C5' 2 8 DT C4' 2 8 DT C3' 2 8 DT O3' 98.06 124.26 101.79 81.89 118.22 16.17 4 3 "[ - +. *]"
19 . 2 9 DT C5' 2 9 DT C4' 2 9 DT C3' 2 9 DT O3' 115.97 142.34 111.17 120.41 115.90 34.20 7 2 "[ - + 1]"
20 . 2 10 DC C5' 2 10 DC C4' 2 10 DC C3' 2 10 DC O3' 109.22 136.26 116.18 81.89 132.70 27.33 2 2 "[ + . - 1]"
21 . 2 2 DC O5' 2 2 DC C5' 2 2 DC C4' 2 2 DC C3' 0.00 100.00 58.18 58.81 58.08 . . 0 "[ . 1]"
22 . 2 3 DT O5' 2 3 DT C5' 2 3 DT C4' 2 3 DT C3' 0.00 100.00 60.01 73.34 72.25 . . 0 "[ . 1]"
23 . 2 5 DC O5' 2 5 DC C5' 2 5 DC C4' 2 5 DC C3' 0.00 100.00 60.06 58.17 57.44 . . 0 "[ . 1]"
24 . 2 7 DC O5' 2 7 DC C5' 2 7 DC C4' 2 7 DC C3' 0.00 100.00 59.92 52.53 69.22 . . 0 "[ . 1]"
25 . 2 9 DT O5' 2 9 DT C5' 2 9 DT C4' 2 9 DT C3' 0.00 100.00 62.59 70.38 63.56 . . 0 "[ . 1]"
26 . 2 3 DT O4' 2 3 DT C1' 2 3 DT C2' 2 3 DT C3' -33.00 -23.00 21.61 -22.97 41.13 64.13 10 7 "[*- **** +]"
27 . 2 6 DT O4' 2 6 DT C1' 2 6 DT C2' 2 6 DT C3' -33.00 -23.00 20.99 -26.82 42.29 65.29 9 7 "[*-* *** +1]"
28 . 2 3 DT C1' 2 3 DT C2' 2 3 DT C3' 2 3 DT C4' 31.00 41.00 -7.69 -27.48 -28.36 59.36 1 7 "[+* *-** *]"
29 . 2 6 DT C1' 2 6 DT C2' 2 6 DT C3' 2 6 DT C4' 31.00 41.00 -11.02 -31.34 38.20 62.34 5 7 "[-** +** *1]"
30 . 1 1 G O4' 1 1 G C1' 1 1 G N9 1 1 G C4 -180.00 -150.00 -164.99 -168.89 -158.62 . . 0 "[ . 1]"
31 . 1 2 A O4' 1 2 A C1' 1 2 A N9 1 2 A C4 -180.00 -150.00 -167.37 -170.95 -171.14 . . 0 "[ . 1]"
32 . 1 3 A O4' 1 3 A C1' 1 3 A N9 1 3 A C4 -180.00 -150.00 -161.48 -155.91 -157.58 . . 0 "[ . 1]"
33 . 1 4 G O4' 1 4 G C1' 1 4 G N9 1 4 G C4 -180.00 -150.00 -168.44 -173.66 -161.95 . . 0 "[ . 1]"
34 . 1 5 A O4' 1 5 A C1' 1 5 A N9 1 5 A C4 -180.00 -150.00 -166.35 -163.47 -163.61 . . 0 "[ . 1]"
35 . 1 6 G O4' 1 6 G C1' 1 6 G N9 1 6 G C4 -180.00 -150.00 -165.78 -166.86 -167.38 . . 0 "[ . 1]"
36 . 1 7 A O4' 1 7 A C1' 1 7 A N9 1 7 A C4 -180.00 -150.00 -165.10 -166.68 -167.97 . . 0 "[ . 1]"
37 . 1 8 A O4' 1 8 A C1' 1 8 A N9 1 8 A C4 -180.00 -150.00 -162.92 -162.53 -163.71 . . 0 "[ . 1]"
38 . 1 9 G O4' 1 9 G C1' 1 9 G N9 1 9 G C4 -180.00 -150.00 -164.12 -162.51 -163.63 . . 0 "[ . 1]"
39 . 1 10 C O4' 1 10 C C1' 1 10 C N1 1 10 C C2 -180.00 -140.00 -159.53 -158.00 -159.50 . . 0 "[ . 1]"
40 . 2 1 DG O4' 2 1 DG C1' 2 1 DG N9 2 1 DG C4 -160.00 -130.00 -161.57 -160.02 -160.03 16.51 6 3 "[ *-.+ 1]"
41 . 2 2 DC O4' 2 2 DC C1' 2 2 DC N1 2 2 DC C2 -127.00 -87.00 -136.53 -160.40 -161.22 34.22 1 3 "[+- . *1]"
42 . 2 3 DT O4' 2 3 DT C1' 2 3 DT N1 2 3 DT C2 -180.00 -150.00 -139.33 -140.01 -140.04 22.47 10 7 "[-* **** +]"
43 . 2 4 DT O4' 2 4 DT C1' 2 4 DT N1 2 4 DT C2 -145.00 -115.00 -138.63 -138.86 -139.94 14.57 5 3 "[ + -*]"
44 . 2 5 DC O4' 2 5 DC C1' 2 5 DC N1 2 5 DC C2 -128.00 -88.00 -138.91 -159.54 -161.38 33.38 1 4 "[+* -. * 1]"
45 . 2 6 DT O4' 2 6 DT C1' 2 6 DT N1 2 6 DT C2 -180.00 -150.00 -134.86 -128.73 -130.70 29.81 9 7 "[-** *** +1]"
46 . 2 7 DC O4' 2 7 DC C1' 2 7 DC N1 2 7 DC C2 -145.00 -115.00 -139.56 -134.75 -149.70 6.62 4 2 "[ +. -1]"
47 . 2 8 DT O4' 2 8 DT C1' 2 8 DT N1 2 8 DT C2 -130.00 -100.00 -139.32 -165.51 -129.99 35.51 4 3 "[ - +. *]"
48 . 2 9 DT O4' 2 9 DT C1' 2 9 DT N1 2 9 DT C2 -165.00 -135.00 -139.17 -138.07 -141.48 0.06 3 0 "[ . 1]"
49 . 2 10 DC O4' 2 10 DC C1' 2 10 DC N1 2 10 DC C2 -130.00 -100.00 -134.93 -173.11 -121.24 43.11 7 2 "[ - . + 1]"
stop_
save_
save_distance_constraint_statistics_7
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 51
_TA_constraint_stats_list.Viol_count 185
_TA_constraint_stats_list.Viol_total 46145.03
_TA_constraint_stats_list.Viol_max 64.83
_TA_constraint_stats_list.Viol_rms 17.91
_TA_constraint_stats_list.Viol_average_all_restraints 9.05
_TA_constraint_stats_list.Viol_average_violations_only 24.94
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details .
loop_
_TA_constraint_stats.Restraint_ID
_TA_constraint_stats.Torsion_angle_name
_TA_constraint_stats.Entity_assembly_ID_1
_TA_constraint_stats.Comp_index_ID_1
_TA_constraint_stats.Comp_ID_1
_TA_constraint_stats.Atom_ID_1
_TA_constraint_stats.Entity_assembly_ID_2
_TA_constraint_stats.Comp_index_ID_2
_TA_constraint_stats.Comp_ID_2
_TA_constraint_stats.Atom_ID_2
_TA_constraint_stats.Entity_assembly_ID_3
_TA_constraint_stats.Comp_index_ID_3
_TA_constraint_stats.Comp_ID_3
_TA_constraint_stats.Atom_ID_3
_TA_constraint_stats.Entity_assembly_ID_4
_TA_constraint_stats.Comp_index_ID_4
_TA_constraint_stats.Comp_ID_4
_TA_constraint_stats.Atom_ID_4
_TA_constraint_stats.Angle_lower_bound_val
_TA_constraint_stats.Angle_upper_bound_val
_TA_constraint_stats.Angle_average
_TA_constraint_stats.Angle_minimum
_TA_constraint_stats.Angle_maximum
_TA_constraint_stats.Max_violation
_TA_constraint_stats.Max_violation_model_number
_TA_constraint_stats.Over_cutoff_violation_count
_TA_constraint_stats.Over_cutoff_violation_per_model
1 . 1 1 G C5' 1 1 G C4' 1 1 G C3' 1 1 G O3' 72.00 92.00 76.53 76.83 76.61 . . 0 "[ . 1]"
2 . 1 2 A C5' 1 2 A C4' 1 2 A C3' 1 2 A O3' 75.00 90.00 80.10 84.02 83.05 0.03 3 0 "[ . 1]"
3 . 1 3 A C5' 1 3 A C4' 1 3 A C3' 1 3 A O3' 75.00 90.00 77.51 74.96 74.90 0.63 3 0 "[ . 1]"
4 . 1 4 G C5' 1 4 G C4' 1 4 G C3' 1 4 G O3' 75.00 90.00 81.93 83.93 79.84 . . 0 "[ . 1]"
5 . 1 5 A C5' 1 5 A C4' 1 5 A C3' 1 5 A O3' 75.00 90.00 79.01 75.86 75.32 . . 0 "[ . 1]"
6 . 1 6 G C5' 1 6 G C4' 1 6 G C3' 1 6 G O3' 75.00 90.00 80.01 77.72 85.49 . . 0 "[ . 1]"
7 . 1 7 A C5' 1 7 A C4' 1 7 A C3' 1 7 A O3' 75.00 90.00 80.65 76.66 76.36 . . 0 "[ . 1]"
8 . 1 8 A C5' 1 8 A C4' 1 8 A C3' 1 8 A O3' 75.00 90.00 80.01 78.14 77.26 . . 0 "[ . 1]"
9 . 1 9 G C5' 1 9 G C4' 1 9 G C3' 1 9 G O3' 75.00 90.00 80.97 79.18 78.94 . . 0 "[ . 1]"
10 . 1 10 C C5' 1 10 C C4' 1 10 C C3' 1 10 C O3' 72.00 92.00 80.79 79.48 86.55 . . 0 "[ . 1]"
11 . 2 1 DG C5' 2 1 DG C4' 2 1 DG C3' 2 1 DG O3' 94.25 119.43 94.93 80.17 106.74 14.08 3 3 "[ +-.* 1]"
12 . 2 2 DC C5' 2 2 DC C4' 2 2 DC C3' 2 2 DC O3' 107.25 134.34 110.48 81.75 130.61 25.50 9 3 "[-* . +1]"
13 . 2 3 DT C5' 2 3 DT C4' 2 3 DT C3' 2 3 DT O3' 117.36 143.48 109.60 75.48 129.45 41.88 3 3 "[ + . *-1]"
14 . 2 4 DT C5' 2 4 DT C4' 2 4 DT C3' 2 4 DT O3' 82.00 90.00 112.14 81.94 124.64 34.64 1 7 "[+***.*-* 1]"
15 . 2 5 DC C5' 2 5 DC C4' 2 5 DC C3' 2 5 DC O3' 122.88 147.76 110.07 81.58 136.00 41.30 7 4 "[-* *. + 1]"
16 . 2 6 DT C5' 2 6 DT C4' 2 6 DT C3' 2 6 DT O3' 132.38 153.92 117.74 132.34 132.33 50.57 4 3 "[ +. - *]"
17 . 2 7 DC C5' 2 7 DC C4' 2 7 DC C3' 2 7 DC O3' 82.00 90.00 111.87 125.63 87.99 47.44 10 6 "[ -* .*** +]"
18 . 2 8 DT C5' 2 8 DT C4' 2 8 DT C3' 2 8 DT O3' 98.06 124.26 101.79 81.89 118.22 16.17 4 3 "[ - +. *]"
19 . 2 9 DT C5' 2 9 DT C4' 2 9 DT C3' 2 9 DT O3' 82.00 90.00 111.17 120.41 115.90 32.87 4 8 "[**-+.* ***]"
20 . 2 10 DC C5' 2 10 DC C4' 2 10 DC C3' 2 10 DC O3' 109.22 136.26 116.18 81.89 132.70 27.33 2 2 "[ + . - 1]"
21 . 2 2 DC O5' 2 2 DC C5' 2 2 DC C4' 2 2 DC C3' 0.00 100.00 58.18 58.81 58.08 . . 0 "[ . 1]"
22 . 2 3 DT O5' 2 3 DT C5' 2 3 DT C4' 2 3 DT C3' 0.00 100.00 60.01 73.34 72.25 . . 0 "[ . 1]"
23 . 2 5 DC O5' 2 5 DC C5' 2 5 DC C4' 2 5 DC C3' 0.00 100.00 60.06 58.17 57.44 . . 0 "[ . 1]"
24 . 2 7 DC O5' 2 7 DC C5' 2 7 DC C4' 2 7 DC C3' 0.00 100.00 59.92 52.53 69.22 . . 0 "[ . 1]"
25 . 2 9 DT O5' 2 9 DT C5' 2 9 DT C4' 2 9 DT C3' 0.00 100.00 62.59 70.38 63.56 . . 0 "[ . 1]"
26 . 2 4 DT O4' 2 4 DT C1' 2 4 DT C2' 2 4 DT C3' -33.00 -23.00 19.25 -22.90 39.22 62.22 1 7 "[+***.*-* 1]"
27 . 2 7 DC O4' 2 7 DC C1' 2 7 DC C2' 2 7 DC C3' -33.00 -23.00 15.35 39.21 -21.56 64.83 7 6 "[ ** .*+- *]"
28 . 2 9 DT O4' 2 9 DT C1' 2 9 DT C2' 2 9 DT C3' -33.00 -23.00 23.33 -22.65 35.24 58.24 1 8 "[+***.* **-]"
29 . 2 4 DT C1' 2 4 DT C2' 2 4 DT C3' 2 4 DT C4' 31.00 41.00 -6.54 -24.66 -25.34 56.34 1 7 "[+***.*-* 1]"
30 . 2 7 DC C1' 2 7 DC C2' 2 7 DC C3' 2 7 DC C4' 31.00 41.00 -4.19 -33.18 41.11 64.18 10 6 "[ -* .*** +]"
31 . 2 9 DT C1' 2 9 DT C2' 2 9 DT C3' 2 9 DT C4' 31.00 41.00 -8.49 -20.62 37.47 51.62 2 8 "[*+-*.* ***]"
32 . 1 1 G O4' 1 1 G C1' 1 1 G N9 1 1 G C4 -180.00 -150.00 -164.99 -168.89 -158.62 . . 0 "[ . 1]"
33 . 1 2 A O4' 1 2 A C1' 1 2 A N9 1 2 A C4 -180.00 -150.00 -167.37 -170.95 -171.14 . . 0 "[ . 1]"
34 . 1 3 A O4' 1 3 A C1' 1 3 A N9 1 3 A C4 -180.00 -150.00 -161.48 -155.91 -157.58 . . 0 "[ . 1]"
35 . 1 4 G O4' 1 4 G C1' 1 4 G N9 1 4 G C4 -180.00 -150.00 -168.44 -173.66 -161.95 . . 0 "[ . 1]"
36 . 1 5 A O4' 1 5 A C1' 1 5 A N9 1 5 A C4 -180.00 -150.00 -166.35 -163.47 -163.61 . . 0 "[ . 1]"
37 . 1 6 G O4' 1 6 G C1' 1 6 G N9 1 6 G C4 -180.00 -150.00 -165.78 -166.86 -167.38 . . 0 "[ . 1]"
38 . 1 7 A O4' 1 7 A C1' 1 7 A N9 1 7 A C4 -180.00 -150.00 -165.10 -166.68 -167.97 . . 0 "[ . 1]"
39 . 1 8 A O4' 1 8 A C1' 1 8 A N9 1 8 A C4 -180.00 -150.00 -162.92 -162.53 -163.71 . . 0 "[ . 1]"
40 . 1 9 G O4' 1 9 G C1' 1 9 G N9 1 9 G C4 -180.00 -150.00 -164.12 -162.51 -163.63 . . 0 "[ . 1]"
41 . 1 10 C O4' 1 10 C C1' 1 10 C N1 1 10 C C2 -180.00 -140.00 -159.53 -158.00 -159.50 . . 0 "[ . 1]"
42 . 2 1 DG O4' 2 1 DG C1' 2 1 DG N9 2 1 DG C4 -160.00 -130.00 -161.57 -160.02 -160.03 16.51 6 3 "[ *-.+ 1]"
43 . 2 2 DC O4' 2 2 DC C1' 2 2 DC N1 2 2 DC C2 -127.00 -87.00 -136.53 -160.40 -161.22 34.22 1 3 "[+- . *1]"
44 . 2 3 DT O4' 2 3 DT C1' 2 3 DT N1 2 3 DT C2 -140.00 -110.00 -139.33 -140.01 -140.04 18.68 9 3 "[ * . -+1]"
45 . 2 4 DT O4' 2 4 DT C1' 2 4 DT N1 2 4 DT C2 -180.00 -150.00 -138.63 -138.86 -139.94 26.11 6 7 "[-***.+** 1]"
46 . 2 5 DC O4' 2 5 DC C1' 2 5 DC N1 2 5 DC C2 -128.00 -88.00 -138.91 -159.54 -161.38 33.38 1 4 "[+* -. * 1]"
47 . 2 6 DT O4' 2 6 DT C1' 2 6 DT N1 2 6 DT C2 -135.00 -105.00 -134.86 -128.73 -130.70 22.40 8 3 "[ -. + *]"
48 . 2 7 DC O4' 2 7 DC C1' 2 7 DC N1 2 7 DC C2 -180.00 -150.00 -139.56 -134.75 -149.70 22.03 6 6 "[ ** .+*- *]"
49 . 2 8 DT O4' 2 8 DT C1' 2 8 DT N1 2 8 DT C2 -130.00 -100.00 -139.32 -165.51 -129.99 35.51 4 3 "[ - +. *]"
50 . 2 9 DT O4' 2 9 DT C1' 2 9 DT N1 2 9 DT C2 -180.00 -150.00 -139.17 -138.07 -141.48 15.06 3 8 "[-*+*.* ***]"
51 . 2 10 DC O4' 2 10 DC C1' 2 10 DC N1 2 10 DC C2 -130.00 -100.00 -134.93 -173.11 -121.24 43.11 7 2 "[ - . + 1]"
stop_
save_
save_distance_constraint_statistics_8
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 47
_TA_constraint_stats_list.Viol_count 126
_TA_constraint_stats_list.Viol_total 21758.05
_TA_constraint_stats_list.Viol_max 55.50
_TA_constraint_stats_list.Viol_rms 12.19
_TA_constraint_stats_list.Viol_average_all_restraints 4.63
_TA_constraint_stats_list.Viol_average_violations_only 17.27
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details .
loop_
_TA_constraint_stats.Restraint_ID
_TA_constraint_stats.Torsion_angle_name
_TA_constraint_stats.Entity_assembly_ID_1
_TA_constraint_stats.Comp_index_ID_1
_TA_constraint_stats.Comp_ID_1
_TA_constraint_stats.Atom_ID_1
_TA_constraint_stats.Entity_assembly_ID_2
_TA_constraint_stats.Comp_index_ID_2
_TA_constraint_stats.Comp_ID_2
_TA_constraint_stats.Atom_ID_2
_TA_constraint_stats.Entity_assembly_ID_3
_TA_constraint_stats.Comp_index_ID_3
_TA_constraint_stats.Comp_ID_3
_TA_constraint_stats.Atom_ID_3
_TA_constraint_stats.Entity_assembly_ID_4
_TA_constraint_stats.Comp_index_ID_4
_TA_constraint_stats.Comp_ID_4
_TA_constraint_stats.Atom_ID_4
_TA_constraint_stats.Angle_lower_bound_val
_TA_constraint_stats.Angle_upper_bound_val
_TA_constraint_stats.Angle_average
_TA_constraint_stats.Angle_minimum
_TA_constraint_stats.Angle_maximum
_TA_constraint_stats.Max_violation
_TA_constraint_stats.Max_violation_model_number
_TA_constraint_stats.Over_cutoff_violation_count
_TA_constraint_stats.Over_cutoff_violation_per_model
1 . 1 1 G C5' 1 1 G C4' 1 1 G C3' 1 1 G O3' 72.00 92.00 76.53 76.83 76.61 . . 0 "[ . 1]"
2 . 1 2 A C5' 1 2 A C4' 1 2 A C3' 1 2 A O3' 75.00 90.00 80.10 84.02 83.05 0.03 3 0 "[ . 1]"
3 . 1 3 A C5' 1 3 A C4' 1 3 A C3' 1 3 A O3' 75.00 90.00 77.51 74.96 74.90 0.63 3 0 "[ . 1]"
4 . 1 4 G C5' 1 4 G C4' 1 4 G C3' 1 4 G O3' 75.00 90.00 81.93 83.93 79.84 . . 0 "[ . 1]"
5 . 1 5 A C5' 1 5 A C4' 1 5 A C3' 1 5 A O3' 75.00 90.00 79.01 75.86 75.32 . . 0 "[ . 1]"
6 . 1 6 G C5' 1 6 G C4' 1 6 G C3' 1 6 G O3' 75.00 90.00 80.01 77.72 85.49 . . 0 "[ . 1]"
7 . 1 7 A C5' 1 7 A C4' 1 7 A C3' 1 7 A O3' 75.00 90.00 80.65 76.66 76.36 . . 0 "[ . 1]"
8 . 1 8 A C5' 1 8 A C4' 1 8 A C3' 1 8 A O3' 75.00 90.00 80.01 78.14 77.26 . . 0 "[ . 1]"
9 . 1 9 G C5' 1 9 G C4' 1 9 G C3' 1 9 G O3' 75.00 90.00 80.97 79.18 78.94 . . 0 "[ . 1]"
10 . 1 10 C C5' 1 10 C C4' 1 10 C C3' 1 10 C O3' 72.00 92.00 80.79 79.48 86.55 . . 0 "[ . 1]"
11 . 2 1 DG C5' 2 1 DG C4' 2 1 DG C3' 2 1 DG O3' 82.00 90.00 94.93 80.17 106.74 16.74 10 4 "[ * -* +]"
12 . 2 2 DC C5' 2 2 DC C4' 2 2 DC C3' 2 2 DC O3' 107.25 134.34 110.48 81.75 130.61 25.50 9 3 "[-* . +1]"
13 . 2 3 DT C5' 2 3 DT C4' 2 3 DT C3' 2 3 DT O3' 117.36 143.48 109.60 75.48 129.45 41.88 3 3 "[ + . *-1]"
14 . 2 4 DT C5' 2 4 DT C4' 2 4 DT C3' 2 4 DT O3' 124.26 148.75 112.14 81.94 124.64 42.32 5 3 "[ + -*]"
15 . 2 5 DC C5' 2 5 DC C4' 2 5 DC C3' 2 5 DC O3' 122.88 147.76 110.07 81.58 136.00 41.30 7 4 "[-* *. + 1]"
16 . 2 6 DT C5' 2 6 DT C4' 2 6 DT C3' 2 6 DT O3' 132.38 153.92 117.74 132.34 132.33 50.57 4 3 "[ +. - *]"
17 . 2 7 DC C5' 2 7 DC C4' 2 7 DC C3' 2 7 DC O3' 125.63 149.70 111.87 125.63 87.99 44.03 9 4 "[* *- +1]"
18 . 2 8 DT C5' 2 8 DT C4' 2 8 DT C3' 2 8 DT O3' 98.06 124.26 101.79 81.89 118.22 16.17 4 3 "[ - +. *]"
19 . 2 9 DT C5' 2 9 DT C4' 2 9 DT C3' 2 9 DT O3' 115.97 142.34 111.17 120.41 115.90 34.20 7 2 "[ - + 1]"
20 . 2 10 DC C5' 2 10 DC C4' 2 10 DC C3' 2 10 DC O3' 109.22 136.26 116.18 81.89 132.70 27.33 2 2 "[ + . - 1]"
21 . 2 2 DC O5' 2 2 DC C5' 2 2 DC C4' 2 2 DC C3' 0.00 100.00 58.18 58.81 58.08 . . 0 "[ . 1]"
22 . 2 3 DT O5' 2 3 DT C5' 2 3 DT C4' 2 3 DT C3' 0.00 100.00 60.01 73.34 72.25 . . 0 "[ . 1]"
23 . 2 5 DC O5' 2 5 DC C5' 2 5 DC C4' 2 5 DC C3' 0.00 100.00 60.06 58.17 57.44 . . 0 "[ . 1]"
24 . 2 7 DC O5' 2 7 DC C5' 2 7 DC C4' 2 7 DC C3' 0.00 100.00 59.92 52.53 69.22 . . 0 "[ . 1]"
25 . 2 9 DT O5' 2 9 DT C5' 2 9 DT C4' 2 9 DT C3' 0.00 100.00 62.59 70.38 63.56 . . 0 "[ . 1]"
26 . 2 1 DG O4' 2 1 DG C1' 2 1 DG C2' 2 1 DG C3' -33.00 -23.00 11.84 -22.90 32.50 55.50 10 7 "[*- * ***+]"
27 . 2 1 DG C1' 2 1 DG C2' 2 1 DG C3' 2 1 DG C4' 31.00 41.00 7.55 5.99 4.44 44.04 10 7 "[*- * ***+]"
28 . 1 1 G O4' 1 1 G C1' 1 1 G N9 1 1 G C4 -180.00 -150.00 -164.99 -168.89 -158.62 . . 0 "[ . 1]"
29 . 1 2 A O4' 1 2 A C1' 1 2 A N9 1 2 A C4 -180.00 -150.00 -167.37 -170.95 -171.14 . . 0 "[ . 1]"
30 . 1 3 A O4' 1 3 A C1' 1 3 A N9 1 3 A C4 -180.00 -150.00 -161.48 -155.91 -157.58 . . 0 "[ . 1]"
31 . 1 4 G O4' 1 4 G C1' 1 4 G N9 1 4 G C4 -180.00 -150.00 -168.44 -173.66 -161.95 . . 0 "[ . 1]"
32 . 1 5 A O4' 1 5 A C1' 1 5 A N9 1 5 A C4 -180.00 -150.00 -166.35 -163.47 -163.61 . . 0 "[ . 1]"
33 . 1 6 G O4' 1 6 G C1' 1 6 G N9 1 6 G C4 -180.00 -150.00 -165.78 -166.86 -167.38 . . 0 "[ . 1]"
34 . 1 7 A O4' 1 7 A C1' 1 7 A N9 1 7 A C4 -180.00 -150.00 -165.10 -166.68 -167.97 . . 0 "[ . 1]"
35 . 1 8 A O4' 1 8 A C1' 1 8 A N9 1 8 A C4 -180.00 -150.00 -162.92 -162.53 -163.71 . . 0 "[ . 1]"
36 . 1 9 G O4' 1 9 G C1' 1 9 G N9 1 9 G C4 -180.00 -150.00 -164.12 -162.51 -163.63 . . 0 "[ . 1]"
37 . 1 10 C O4' 1 10 C C1' 1 10 C N1 1 10 C C2 -180.00 -140.00 -159.53 -158.00 -159.50 . . 0 "[ . 1]"
38 . 2 1 DG O4' 2 1 DG C1' 2 1 DG N9 2 1 DG C4 -180.00 -150.00 -161.57 -160.02 -160.03 . . 0 "[ . 1]"
39 . 2 2 DC O4' 2 2 DC C1' 2 2 DC N1 2 2 DC C2 -127.00 -87.00 -136.53 -160.40 -161.22 34.22 1 3 "[+- . *1]"
40 . 2 3 DT O4' 2 3 DT C1' 2 3 DT N1 2 3 DT C2 -140.00 -110.00 -139.33 -140.01 -140.04 18.68 9 3 "[ * . -+1]"
41 . 2 4 DT O4' 2 4 DT C1' 2 4 DT N1 2 4 DT C2 -145.00 -115.00 -138.63 -138.86 -139.94 14.57 5 3 "[ + -*]"
42 . 2 5 DC O4' 2 5 DC C1' 2 5 DC N1 2 5 DC C2 -128.00 -88.00 -138.91 -159.54 -161.38 33.38 1 4 "[+* -. * 1]"
43 . 2 6 DT O4' 2 6 DT C1' 2 6 DT N1 2 6 DT C2 -135.00 -105.00 -134.86 -128.73 -130.70 22.40 8 3 "[ -. + *]"
44 . 2 7 DC O4' 2 7 DC C1' 2 7 DC N1 2 7 DC C2 -145.00 -115.00 -139.56 -134.75 -149.70 6.62 4 2 "[ +. -1]"
45 . 2 8 DT O4' 2 8 DT C1' 2 8 DT N1 2 8 DT C2 -130.00 -100.00 -139.32 -165.51 -129.99 35.51 4 3 "[ - +. *]"
46 . 2 9 DT O4' 2 9 DT C1' 2 9 DT N1 2 9 DT C2 -165.00 -135.00 -139.17 -138.07 -141.48 0.06 3 0 "[ . 1]"
47 . 2 10 DC O4' 2 10 DC C1' 2 10 DC N1 2 10 DC C2 -130.00 -100.00 -134.93 -173.11 -121.24 43.11 7 2 "[ - . + 1]"
stop_
save_
save_distance_constraint_statistics_9
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 49
_TA_constraint_stats_list.Viol_count 147
_TA_constraint_stats_list.Viol_total 32370.25
_TA_constraint_stats_list.Viol_max 64.13
_TA_constraint_stats_list.Viol_rms 15.23
_TA_constraint_stats_list.Viol_average_all_restraints 6.61
_TA_constraint_stats_list.Viol_average_violations_only 22.02
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details .
loop_
_TA_constraint_stats.Restraint_ID
_TA_constraint_stats.Torsion_angle_name
_TA_constraint_stats.Entity_assembly_ID_1
_TA_constraint_stats.Comp_index_ID_1
_TA_constraint_stats.Comp_ID_1
_TA_constraint_stats.Atom_ID_1
_TA_constraint_stats.Entity_assembly_ID_2
_TA_constraint_stats.Comp_index_ID_2
_TA_constraint_stats.Comp_ID_2
_TA_constraint_stats.Atom_ID_2
_TA_constraint_stats.Entity_assembly_ID_3
_TA_constraint_stats.Comp_index_ID_3
_TA_constraint_stats.Comp_ID_3
_TA_constraint_stats.Atom_ID_3
_TA_constraint_stats.Entity_assembly_ID_4
_TA_constraint_stats.Comp_index_ID_4
_TA_constraint_stats.Comp_ID_4
_TA_constraint_stats.Atom_ID_4
_TA_constraint_stats.Angle_lower_bound_val
_TA_constraint_stats.Angle_upper_bound_val
_TA_constraint_stats.Angle_average
_TA_constraint_stats.Angle_minimum
_TA_constraint_stats.Angle_maximum
_TA_constraint_stats.Max_violation
_TA_constraint_stats.Max_violation_model_number
_TA_constraint_stats.Over_cutoff_violation_count
_TA_constraint_stats.Over_cutoff_violation_per_model
1 . 1 1 G C5' 1 1 G C4' 1 1 G C3' 1 1 G O3' 72.00 92.00 76.53 76.83 76.61 . . 0 "[ . 1]"
2 . 1 2 A C5' 1 2 A C4' 1 2 A C3' 1 2 A O3' 75.00 90.00 80.10 84.02 83.05 0.03 3 0 "[ . 1]"
3 . 1 3 A C5' 1 3 A C4' 1 3 A C3' 1 3 A O3' 75.00 90.00 77.51 74.96 74.90 0.63 3 0 "[ . 1]"
4 . 1 4 G C5' 1 4 G C4' 1 4 G C3' 1 4 G O3' 75.00 90.00 81.93 83.93 79.84 . . 0 "[ . 1]"
5 . 1 5 A C5' 1 5 A C4' 1 5 A C3' 1 5 A O3' 75.00 90.00 79.01 75.86 75.32 . . 0 "[ . 1]"
6 . 1 6 G C5' 1 6 G C4' 1 6 G C3' 1 6 G O3' 75.00 90.00 80.01 77.72 85.49 . . 0 "[ . 1]"
7 . 1 7 A C5' 1 7 A C4' 1 7 A C3' 1 7 A O3' 75.00 90.00 80.65 76.66 76.36 . . 0 "[ . 1]"
8 . 1 8 A C5' 1 8 A C4' 1 8 A C3' 1 8 A O3' 75.00 90.00 80.01 78.14 77.26 . . 0 "[ . 1]"
9 . 1 9 G C5' 1 9 G C4' 1 9 G C3' 1 9 G O3' 75.00 90.00 80.97 79.18 78.94 . . 0 "[ . 1]"
10 . 1 10 C C5' 1 10 C C4' 1 10 C C3' 1 10 C O3' 72.00 92.00 80.79 79.48 86.55 . . 0 "[ . 1]"
11 . 2 1 DG C5' 2 1 DG C4' 2 1 DG C3' 2 1 DG O3' 75.00 90.00 94.93 80.17 106.74 16.74 10 4 "[ * -* +]"
12 . 2 2 DC C5' 2 2 DC C4' 2 2 DC C3' 2 2 DC O3' 107.25 134.34 110.48 81.75 130.61 25.50 9 3 "[-* . +1]"
13 . 2 3 DT C5' 2 3 DT C4' 2 3 DT C3' 2 3 DT O3' 75.00 90.00 109.60 75.48 129.45 39.45 1 7 "[+* *-** *]"
14 . 2 4 DT C5' 2 4 DT C4' 2 4 DT C3' 2 4 DT O3' 124.26 148.75 112.14 81.94 124.64 42.32 5 3 "[ + -*]"
15 . 2 5 DC C5' 2 5 DC C4' 2 5 DC C3' 2 5 DC O3' 122.88 147.76 110.07 81.58 136.00 41.30 7 4 "[-* *. + 1]"
16 . 2 6 DT C5' 2 6 DT C4' 2 6 DT C3' 2 6 DT O3' 132.38 153.92 117.74 132.34 132.33 50.57 4 3 "[ +. - *]"
17 . 2 7 DC C5' 2 7 DC C4' 2 7 DC C3' 2 7 DC O3' 125.63 149.70 111.87 125.63 87.99 44.03 9 4 "[* *- +1]"
18 . 2 8 DT C5' 2 8 DT C4' 2 8 DT C3' 2 8 DT O3' 98.06 124.26 101.79 81.89 118.22 16.17 4 3 "[ - +. *]"
19 . 2 9 DT C5' 2 9 DT C4' 2 9 DT C3' 2 9 DT O3' 115.97 142.34 111.17 120.41 115.90 34.20 7 2 "[ - + 1]"
20 . 2 10 DC C5' 2 10 DC C4' 2 10 DC C3' 2 10 DC O3' 109.22 136.26 116.18 81.89 132.70 27.33 2 2 "[ + . - 1]"
21 . 2 2 DC O5' 2 2 DC C5' 2 2 DC C4' 2 2 DC C3' 0.00 100.00 58.18 58.81 58.08 . . 0 "[ . 1]"
22 . 2 3 DT O5' 2 3 DT C5' 2 3 DT C4' 2 3 DT C3' 0.00 100.00 60.01 73.34 72.25 . . 0 "[ . 1]"
23 . 2 5 DC O5' 2 5 DC C5' 2 5 DC C4' 2 5 DC C3' 0.00 100.00 60.06 58.17 57.44 . . 0 "[ . 1]"
24 . 2 7 DC O5' 2 7 DC C5' 2 7 DC C4' 2 7 DC C3' 0.00 100.00 59.92 52.53 69.22 . . 0 "[ . 1]"
25 . 2 9 DT O5' 2 9 DT C5' 2 9 DT C4' 2 9 DT C3' 0.00 100.00 62.59 70.38 63.56 . . 0 "[ . 1]"
26 . 2 1 DG O4' 2 1 DG C1' 2 1 DG C2' 2 1 DG C3' -33.00 -23.00 11.84 -22.90 32.50 55.50 10 7 "[*- * ***+]"
27 . 2 3 DT O4' 2 3 DT C1' 2 3 DT C2' 2 3 DT C3' -33.00 -23.00 21.61 -22.97 41.13 64.13 10 7 "[*- **** +]"
28 . 2 1 DG C1' 2 1 DG C2' 2 1 DG C3' 2 1 DG C4' 31.00 41.00 7.55 5.99 4.44 44.04 10 7 "[*- * ***+]"
29 . 2 3 DT C1' 2 3 DT C2' 2 3 DT C3' 2 3 DT C4' 31.00 41.00 -7.69 -27.48 -28.36 59.36 1 7 "[+* *-** *]"
30 . 1 1 G O4' 1 1 G C1' 1 1 G N9 1 1 G C4 -180.00 -150.00 -164.99 -168.89 -158.62 . . 0 "[ . 1]"
31 . 1 2 A O4' 1 2 A C1' 1 2 A N9 1 2 A C4 -180.00 -150.00 -167.37 -170.95 -171.14 . . 0 "[ . 1]"
32 . 1 3 A O4' 1 3 A C1' 1 3 A N9 1 3 A C4 -180.00 -150.00 -161.48 -155.91 -157.58 . . 0 "[ . 1]"
33 . 1 4 G O4' 1 4 G C1' 1 4 G N9 1 4 G C4 -180.00 -150.00 -168.44 -173.66 -161.95 . . 0 "[ . 1]"
34 . 1 5 A O4' 1 5 A C1' 1 5 A N9 1 5 A C4 -180.00 -150.00 -166.35 -163.47 -163.61 . . 0 "[ . 1]"
35 . 1 6 G O4' 1 6 G C1' 1 6 G N9 1 6 G C4 -180.00 -150.00 -165.78 -166.86 -167.38 . . 0 "[ . 1]"
36 . 1 7 A O4' 1 7 A C1' 1 7 A N9 1 7 A C4 -180.00 -150.00 -165.10 -166.68 -167.97 . . 0 "[ . 1]"
37 . 1 8 A O4' 1 8 A C1' 1 8 A N9 1 8 A C4 -180.00 -150.00 -162.92 -162.53 -163.71 . . 0 "[ . 1]"
38 . 1 9 G O4' 1 9 G C1' 1 9 G N9 1 9 G C4 -180.00 -150.00 -164.12 -162.51 -163.63 . . 0 "[ . 1]"
39 . 1 10 C O4' 1 10 C C1' 1 10 C N1 1 10 C C2 -180.00 -140.00 -159.53 -158.00 -159.50 . . 0 "[ . 1]"
40 . 2 1 DG O4' 2 1 DG C1' 2 1 DG N9 2 1 DG C4 -180.00 -150.00 -161.57 -160.02 -160.03 . . 0 "[ . 1]"
41 . 2 2 DC O4' 2 2 DC C1' 2 2 DC N1 2 2 DC C2 -122.00 -92.00 -136.53 -160.40 -161.22 39.22 1 9 "[+* ***-***]"
42 . 2 3 DT O4' 2 3 DT C1' 2 3 DT N1 2 3 DT C2 -180.00 -150.00 -139.33 -140.01 -140.04 22.47 10 7 "[-* **** +]"
43 . 2 4 DT O4' 2 4 DT C1' 2 4 DT N1 2 4 DT C2 -145.00 -115.00 -138.63 -138.86 -139.94 14.57 5 3 "[ + -*]"
44 . 2 5 DC O4' 2 5 DC C1' 2 5 DC N1 2 5 DC C2 -128.00 -88.00 -138.91 -159.54 -161.38 33.38 1 4 "[+* -. * 1]"
45 . 2 6 DT O4' 2 6 DT C1' 2 6 DT N1 2 6 DT C2 -135.00 -105.00 -134.86 -128.73 -130.70 22.40 8 3 "[ -. + *]"
46 . 2 7 DC O4' 2 7 DC C1' 2 7 DC N1 2 7 DC C2 -145.00 -115.00 -139.56 -134.75 -149.70 6.62 4 2 "[ +. -1]"
47 . 2 8 DT O4' 2 8 DT C1' 2 8 DT N1 2 8 DT C2 -130.00 -100.00 -139.32 -165.51 -129.99 35.51 4 3 "[ - +. *]"
48 . 2 9 DT O4' 2 9 DT C1' 2 9 DT N1 2 9 DT C2 -165.00 -135.00 -139.17 -138.07 -141.48 0.06 3 0 "[ . 1]"
49 . 2 10 DC O4' 2 10 DC C1' 2 10 DC N1 2 10 DC C2 -130.00 -100.00 -134.93 -173.11 -121.24 43.11 7 2 "[ - . + 1]"
stop_
save_
save_distance_constraint_statistics_10
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 53
_TA_constraint_stats_list.Viol_count 205
_TA_constraint_stats_list.Viol_total 55762.64
_TA_constraint_stats_list.Viol_max 64.83
_TA_constraint_stats_list.Viol_rms 19.73
_TA_constraint_stats_list.Viol_average_all_restraints 10.52
_TA_constraint_stats_list.Viol_average_violations_only 27.20
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details .
loop_
_TA_constraint_stats.Restraint_ID
_TA_constraint_stats.Torsion_angle_name
_TA_constraint_stats.Entity_assembly_ID_1
_TA_constraint_stats.Comp_index_ID_1
_TA_constraint_stats.Comp_ID_1
_TA_constraint_stats.Atom_ID_1
_TA_constraint_stats.Entity_assembly_ID_2
_TA_constraint_stats.Comp_index_ID_2
_TA_constraint_stats.Comp_ID_2
_TA_constraint_stats.Atom_ID_2
_TA_constraint_stats.Entity_assembly_ID_3
_TA_constraint_stats.Comp_index_ID_3
_TA_constraint_stats.Comp_ID_3
_TA_constraint_stats.Atom_ID_3
_TA_constraint_stats.Entity_assembly_ID_4
_TA_constraint_stats.Comp_index_ID_4
_TA_constraint_stats.Comp_ID_4
_TA_constraint_stats.Atom_ID_4
_TA_constraint_stats.Angle_lower_bound_val
_TA_constraint_stats.Angle_upper_bound_val
_TA_constraint_stats.Angle_average
_TA_constraint_stats.Angle_minimum
_TA_constraint_stats.Angle_maximum
_TA_constraint_stats.Max_violation
_TA_constraint_stats.Max_violation_model_number
_TA_constraint_stats.Over_cutoff_violation_count
_TA_constraint_stats.Over_cutoff_violation_per_model
1 . 1 1 G C5' 1 1 G C4' 1 1 G C3' 1 1 G O3' 72.00 92.00 76.53 76.83 76.61 . . 0 "[ . 1]"
2 . 1 2 A C5' 1 2 A C4' 1 2 A C3' 1 2 A O3' 75.00 90.00 80.10 84.02 83.05 0.03 3 0 "[ . 1]"
3 . 1 3 A C5' 1 3 A C4' 1 3 A C3' 1 3 A O3' 75.00 90.00 77.51 74.96 74.90 0.63 3 0 "[ . 1]"
4 . 1 4 G C5' 1 4 G C4' 1 4 G C3' 1 4 G O3' 75.00 90.00 81.93 83.93 79.84 . . 0 "[ . 1]"
5 . 1 5 A C5' 1 5 A C4' 1 5 A C3' 1 5 A O3' 75.00 90.00 79.01 75.86 75.32 . . 0 "[ . 1]"
6 . 1 6 G C5' 1 6 G C4' 1 6 G C3' 1 6 G O3' 75.00 90.00 80.01 77.72 85.49 . . 0 "[ . 1]"
7 . 1 7 A C5' 1 7 A C4' 1 7 A C3' 1 7 A O3' 75.00 90.00 80.65 76.66 76.36 . . 0 "[ . 1]"
8 . 1 8 A C5' 1 8 A C4' 1 8 A C3' 1 8 A O3' 75.00 90.00 80.01 78.14 77.26 . . 0 "[ . 1]"
9 . 1 9 G C5' 1 9 G C4' 1 9 G C3' 1 9 G O3' 75.00 90.00 80.97 79.18 78.94 . . 0 "[ . 1]"
10 . 1 10 C C5' 1 10 C C4' 1 10 C C3' 1 10 C O3' 72.00 92.00 80.79 79.48 86.55 . . 0 "[ . 1]"
11 . 2 1 DG C5' 2 1 DG C4' 2 1 DG C3' 2 1 DG O3' 94.25 119.43 94.93 80.17 106.74 14.08 3 3 "[ +-.* 1]"
12 . 2 2 DC C5' 2 2 DC C4' 2 2 DC C3' 2 2 DC O3' 82.00 90.00 110.48 81.75 130.61 40.61 4 7 "[ *+***- *]"
13 . 2 3 DT C5' 2 3 DT C4' 2 3 DT C3' 2 3 DT O3' 82.00 90.00 109.60 75.48 129.45 39.45 1 8 "[+*-**** *]"
14 . 2 4 DT C5' 2 4 DT C4' 2 4 DT C3' 2 4 DT O3' 82.00 90.00 112.14 81.94 124.64 34.64 1 7 "[+***.*-* 1]"
15 . 2 5 DC C5' 2 5 DC C4' 2 5 DC C3' 2 5 DC O3' 122.88 147.76 110.07 81.58 136.00 41.30 7 4 "[-* *. + 1]"
16 . 2 6 DT C5' 2 6 DT C4' 2 6 DT C3' 2 6 DT O3' 132.38 153.92 117.74 132.34 132.33 50.57 4 3 "[ +. - *]"
17 . 2 7 DC C5' 2 7 DC C4' 2 7 DC C3' 2 7 DC O3' 82.00 90.00 111.87 125.63 87.99 47.44 10 6 "[ -* .*** +]"
18 . 2 8 DT C5' 2 8 DT C4' 2 8 DT C3' 2 8 DT O3' 98.06 124.26 101.79 81.89 118.22 16.17 4 3 "[ - +. *]"
19 . 2 9 DT C5' 2 9 DT C4' 2 9 DT C3' 2 9 DT O3' 115.97 142.34 111.17 120.41 115.90 34.20 7 2 "[ - + 1]"
20 . 2 10 DC C5' 2 10 DC C4' 2 10 DC C3' 2 10 DC O3' 109.22 136.26 116.18 81.89 132.70 27.33 2 2 "[ + . - 1]"
21 . 2 2 DC O5' 2 2 DC C5' 2 2 DC C4' 2 2 DC C3' 0.00 100.00 58.18 58.81 58.08 . . 0 "[ . 1]"
22 . 2 3 DT O5' 2 3 DT C5' 2 3 DT C4' 2 3 DT C3' 0.00 100.00 60.01 73.34 72.25 . . 0 "[ . 1]"
23 . 2 5 DC O5' 2 5 DC C5' 2 5 DC C4' 2 5 DC C3' 0.00 100.00 60.06 58.17 57.44 . . 0 "[ . 1]"
24 . 2 7 DC O5' 2 7 DC C5' 2 7 DC C4' 2 7 DC C3' 0.00 100.00 59.92 52.53 69.22 . . 0 "[ . 1]"
25 . 2 9 DT O5' 2 9 DT C5' 2 9 DT C4' 2 9 DT C3' 0.00 100.00 62.59 70.38 63.56 . . 0 "[ . 1]"
26 . 2 2 DC O4' 2 2 DC C1' 2 2 DC C2' 2 2 DC C3' -33.00 -23.00 22.28 -22.82 -22.88 64.25 10 7 "[ -***** +]"
27 . 2 3 DT O4' 2 3 DT C1' 2 3 DT C2' 2 3 DT C3' -33.00 -23.00 21.61 -22.97 41.13 64.13 10 7 "[*- **** +]"
28 . 2 4 DT O4' 2 4 DT C1' 2 4 DT C2' 2 4 DT C3' -33.00 -23.00 19.25 -22.90 39.22 62.22 1 7 "[+***.*-* 1]"
29 . 2 7 DC O4' 2 7 DC C1' 2 7 DC C2' 2 7 DC C3' -33.00 -23.00 15.35 39.21 -21.56 64.83 7 6 "[ ** .*+- *]"
30 . 2 2 DC C1' 2 2 DC C2' 2 2 DC C3' 2 2 DC C4' 31.00 41.00 -7.96 37.78 37.45 60.51 4 7 "[ *+***- *]"
31 . 2 3 DT C1' 2 3 DT C2' 2 3 DT C3' 2 3 DT C4' 31.00 41.00 -7.69 -27.48 -28.36 59.36 1 7 "[+* *-** *]"
32 . 2 4 DT C1' 2 4 DT C2' 2 4 DT C3' 2 4 DT C4' 31.00 41.00 -6.54 -24.66 -25.34 56.34 1 7 "[+***.*-* 1]"
33 . 2 7 DC C1' 2 7 DC C2' 2 7 DC C3' 2 7 DC C4' 31.00 41.00 -4.19 -33.18 41.11 64.18 10 6 "[ -* .*** +]"
34 . 1 1 G O4' 1 1 G C1' 1 1 G N9 1 1 G C4 -180.00 -150.00 -164.99 -168.89 -158.62 . . 0 "[ . 1]"
35 . 1 2 A O4' 1 2 A C1' 1 2 A N9 1 2 A C4 -180.00 -150.00 -167.37 -170.95 -171.14 . . 0 "[ . 1]"
36 . 1 3 A O4' 1 3 A C1' 1 3 A N9 1 3 A C4 -180.00 -150.00 -161.48 -155.91 -157.58 . . 0 "[ . 1]"
37 . 1 4 G O4' 1 4 G C1' 1 4 G N9 1 4 G C4 -180.00 -150.00 -168.44 -173.66 -161.95 . . 0 "[ . 1]"
38 . 1 5 A O4' 1 5 A C1' 1 5 A N9 1 5 A C4 -180.00 -150.00 -166.35 -163.47 -163.61 . . 0 "[ . 1]"
39 . 1 6 G O4' 1 6 G C1' 1 6 G N9 1 6 G C4 -180.00 -150.00 -165.78 -166.86 -167.38 . . 0 "[ . 1]"
40 . 1 7 A O4' 1 7 A C1' 1 7 A N9 1 7 A C4 -180.00 -150.00 -165.10 -166.68 -167.97 . . 0 "[ . 1]"
41 . 1 8 A O4' 1 8 A C1' 1 8 A N9 1 8 A C4 -180.00 -150.00 -162.92 -162.53 -163.71 . . 0 "[ . 1]"
42 . 1 9 G O4' 1 9 G C1' 1 9 G N9 1 9 G C4 -180.00 -150.00 -164.12 -162.51 -163.63 . . 0 "[ . 1]"
43 . 1 10 C O4' 1 10 C C1' 1 10 C N1 1 10 C C2 -180.00 -140.00 -159.53 -158.00 -159.50 . . 0 "[ . 1]"
44 . 2 1 DG O4' 2 1 DG C1' 2 1 DG N9 2 1 DG C4 -160.00 -130.00 -161.57 -160.02 -160.03 16.51 6 3 "[ *-.+ 1]"
45 . 2 2 DC O4' 2 2 DC C1' 2 2 DC N1 2 2 DC C2 -180.00 -150.00 -136.53 -160.40 -161.22 27.52 3 7 "[ +**-** *]"
46 . 2 3 DT O4' 2 3 DT C1' 2 3 DT N1 2 3 DT C2 -180.00 -150.00 -139.33 -140.01 -140.04 22.47 10 7 "[-* **** +]"
47 . 2 4 DT O4' 2 4 DT C1' 2 4 DT N1 2 4 DT C2 -180.00 -150.00 -138.63 -138.86 -139.94 26.11 6 7 "[-***.+** 1]"
48 . 2 5 DC O4' 2 5 DC C1' 2 5 DC N1 2 5 DC C2 -128.00 -88.00 -138.91 -159.54 -161.38 33.38 1 4 "[+* -. * 1]"
49 . 2 6 DT O4' 2 6 DT C1' 2 6 DT N1 2 6 DT C2 -135.00 -105.00 -134.86 -128.73 -130.70 22.40 8 3 "[ -. + *]"
50 . 2 7 DC O4' 2 7 DC C1' 2 7 DC N1 2 7 DC C2 -180.00 -150.00 -139.56 -134.75 -149.70 22.03 6 6 "[ ** .+*- *]"
51 . 2 8 DT O4' 2 8 DT C1' 2 8 DT N1 2 8 DT C2 -130.00 -100.00 -139.32 -165.51 -129.99 35.51 4 3 "[ - +. *]"
52 . 2 9 DT O4' 2 9 DT C1' 2 9 DT N1 2 9 DT C2 -165.00 -135.00 -139.17 -138.07 -141.48 0.06 3 0 "[ . 1]"
53 . 2 10 DC O4' 2 10 DC C1' 2 10 DC N1 2 10 DC C2 -130.00 -100.00 -134.93 -173.11 -121.24 43.11 7 2 "[ - . + 1]"
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Contact the webmaster for help, if required. Wednesday, June 26, 2024 12:31:54 AM GMT (wattos1)