NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
630949 |
6aza   |
30342 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_6aza
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 147
_TA_constraint_stats_list.Viol_count 356
_TA_constraint_stats_list.Viol_total 435937.09
_TA_constraint_stats_list.Viol_max 138.84
_TA_constraint_stats_list.Viol_rms 24.91
_TA_constraint_stats_list.Viol_average_all_restraints 7.41
_TA_constraint_stats_list.Viol_average_violations_only 61.23
_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 PSI 1 1 ARG N 1 1 ARG CA 1 1 ARG C 1 2 CYS N -75.00 -175.00 92.73 -55.97 -179.50 . . 0 "[ . 1 . 2]"
2 PSI 1 1 ARG N 1 1 ARG CA 1 1 ARG C 1 2 CYS N 25.00 55.00 92.73 -55.97 -179.50 125.50 10 14 "[ *** -**+***** ** 2]"
3 PSI 1 1 ARG N 1 1 ARG CA 1 1 ARG C 1 2 CYS N 105.00 -175.00 92.73 -55.97 -179.50 134.21 11 11 "[** ***- 1+* .* **]"
4 PHI 1 1 ARG C 1 2 CYS N 1 2 CYS CA 1 2 CYS C -175.00 75.00 -102.31 -56.39 -70.49 . . 0 "[ . 1 . 2]"
5 PHI 1 1 ARG C 1 2 CYS N 1 2 CYS CA 1 2 CYS C 105.00 -25.00 -102.31 -56.39 -70.49 43.59 8 1 "[ . + 1 . 2]"
6 PHI 1 1 ARG C 1 2 CYS N 1 2 CYS CA 1 2 CYS C -135.00 75.00 -102.31 -56.39 -70.49 22.00 10 2 "[ . +- . 2]"
7 PSI 1 2 CYS N 1 2 CYS CA 1 2 CYS C 1 3 LYS N -75.00 -175.00 66.53 -36.21 -36.34 3.57 18 0 "[ . 1 . 2]"
8 PSI 1 2 CYS N 1 2 CYS CA 1 2 CYS C 1 3 LYS N 25.00 55.00 66.53 -36.21 -36.34 133.57 18 17 "[****** -**** *.**+**]"
9 PSI 1 2 CYS N 1 2 CYS CA 1 2 CYS C 1 3 LYS N 105.00 -175.00 66.53 -36.21 -36.34 138.84 2 13 "[*+-*. ** 1 ***** **]"
10 PHI 1 2 CYS C 1 3 LYS N 1 3 LYS CA 1 3 LYS C -175.00 75.00 -82.48 -58.14 -61.74 . . 0 "[ . 1 . 2]"
11 PHI 1 2 CYS C 1 3 LYS N 1 3 LYS CA 1 3 LYS C 105.00 -25.00 -82.48 -58.14 -61.74 . . 0 "[ . 1 . 2]"
12 PHI 1 2 CYS C 1 3 LYS N 1 3 LYS CA 1 3 LYS C -135.00 75.00 -82.48 -58.14 -61.74 . . 0 "[ . 1 . 2]"
13 PSI 1 3 LYS N 1 3 LYS CA 1 3 LYS C 1 4 THR N -75.00 -175.00 142.64 132.48 132.32 . . 0 "[ . 1 . 2]"
14 PSI 1 3 LYS N 1 3 LYS CA 1 3 LYS C 1 4 THR N 25.00 55.00 142.64 132.48 132.32 110.02 14 20 [*************+*-****]
15 PSI 1 3 LYS N 1 3 LYS CA 1 3 LYS C 1 4 THR N 105.00 -175.00 142.64 132.48 132.32 . . 0 "[ . 1 . 2]"
16 PHI 1 3 LYS C 1 4 THR N 1 4 THR CA 1 4 THR C -175.00 75.00 -97.03 -133.40 -53.79 . . 0 "[ . 1 . 2]"
17 PHI 1 3 LYS C 1 4 THR N 1 4 THR CA 1 4 THR C 105.00 -25.00 -97.03 -133.40 -53.79 . . 0 "[ . 1 . 2]"
18 PHI 1 3 LYS C 1 4 THR N 1 4 THR CA 1 4 THR C -135.00 75.00 -97.03 -133.40 -53.79 . . 0 "[ . 1 . 2]"
19 PSI 1 4 THR N 1 4 THR CA 1 4 THR C 1 5 CYS N -75.00 -175.00 148.88 149.72 145.54 . . 0 "[ . 1 . 2]"
20 PSI 1 4 THR N 1 4 THR CA 1 4 THR C 1 5 CYS N 25.00 55.00 148.88 149.72 145.54 101.72 14 20 [*************+-*****]
21 PSI 1 4 THR N 1 4 THR CA 1 4 THR C 1 5 CYS N 105.00 -175.00 148.88 149.72 145.54 . . 0 "[ . 1 . 2]"
22 PHI 1 4 THR C 1 5 CYS N 1 5 CYS CA 1 5 CYS C -175.00 75.00 -112.71 -170.52 -51.98 . . 0 "[ . 1 . 2]"
23 PHI 1 4 THR C 1 5 CYS N 1 5 CYS CA 1 5 CYS C 105.00 -25.00 -112.71 -170.52 -51.98 . . 0 "[ . 1 . 2]"
24 PHI 1 4 THR C 1 5 CYS N 1 5 CYS CA 1 5 CYS C -135.00 75.00 -112.71 -170.52 -51.98 35.52 16 3 "[ . -* 1 .+ 2]"
25 PSI 1 5 CYS N 1 5 CYS CA 1 5 CYS C 1 6 SER N -75.00 -175.00 151.13 121.83 175.12 . . 0 "[ . 1 . 2]"
26 PSI 1 5 CYS N 1 5 CYS CA 1 5 CYS C 1 6 SER N 25.00 55.00 151.13 121.83 175.12 120.12 18 20 [*-***************+**]
27 PSI 1 5 CYS N 1 5 CYS CA 1 5 CYS C 1 6 SER N 105.00 -175.00 151.13 121.83 175.12 . . 0 "[ . 1 . 2]"
28 PHI 1 5 CYS C 1 6 SER N 1 6 SER CA 1 6 SER C -175.00 75.00 -81.17 -106.32 -52.27 . . 0 "[ . 1 . 2]"
29 PHI 1 5 CYS C 1 6 SER N 1 6 SER CA 1 6 SER C 105.00 -25.00 -81.17 -106.32 -52.27 . . 0 "[ . 1 . 2]"
30 PHI 1 5 CYS C 1 6 SER N 1 6 SER CA 1 6 SER C -135.00 75.00 -81.17 -106.32 -52.27 . . 0 "[ . 1 . 2]"
31 PSI 1 6 SER N 1 6 SER CA 1 6 SER C 1 7 LYS N -75.00 -175.00 167.09 170.38 170.21 . . 0 "[ . 1 . 2]"
32 PSI 1 6 SER N 1 6 SER CA 1 6 SER C 1 7 LYS N 25.00 55.00 167.09 170.38 170.21 115.43 20 20 [******************-+]
33 PSI 1 6 SER N 1 6 SER CA 1 6 SER C 1 7 LYS N 105.00 -175.00 167.09 170.38 170.21 . . 0 "[ . 1 . 2]"
34 PHI 1 6 SER C 1 7 LYS N 1 7 LYS CA 1 7 LYS C -175.00 75.00 -67.27 -67.19 -68.26 . . 0 "[ . 1 . 2]"
35 PHI 1 6 SER C 1 7 LYS N 1 7 LYS CA 1 7 LYS C 105.00 -25.00 -67.27 -67.19 -68.26 52.43 19 1 "[ . 1 . +2]"
36 PHI 1 6 SER C 1 7 LYS N 1 7 LYS CA 1 7 LYS C -135.00 75.00 -67.27 -67.19 -68.26 . . 0 "[ . 1 . 2]"
37 PSI 1 7 LYS N 1 7 LYS CA 1 7 LYS C 1 8 GLY N -75.00 -175.00 101.62 98.00 90.78 . . 0 "[ . 1 . 2]"
38 PSI 1 7 LYS N 1 7 LYS CA 1 7 LYS C 1 8 GLY N 25.00 55.00 101.62 98.00 90.78 61.70 17 19 "[****************+- *]"
39 PSI 1 7 LYS N 1 7 LYS CA 1 7 LYS C 1 8 GLY N 105.00 -175.00 101.62 98.00 90.78 72.50 19 8 "[** . ** 1 - *+*]"
40 PHI 1 8 GLY C 1 9 ARG N 1 9 ARG CA 1 9 ARG C -175.00 75.00 -112.23 -115.54 -69.67 . . 0 "[ . 1 . 2]"
41 PHI 1 8 GLY C 1 9 ARG N 1 9 ARG CA 1 9 ARG C 105.00 -25.00 -112.23 -115.54 -69.67 . . 0 "[ . 1 . 2]"
42 PHI 1 8 GLY C 1 9 ARG N 1 9 ARG CA 1 9 ARG C -135.00 75.00 -112.23 -115.54 -69.67 . . 0 "[ . 1 . 2]"
43 PSI 1 9 ARG N 1 9 ARG CA 1 9 ARG C 1 10 CYS N -75.00 -175.00 123.44 112.78 152.81 . . 0 "[ . 1 . 2]"
44 PSI 1 9 ARG N 1 9 ARG CA 1 9 ARG C 1 10 CYS N 25.00 55.00 123.44 112.78 152.81 97.81 20 20 [***************-***+]
45 PSI 1 9 ARG N 1 9 ARG CA 1 9 ARG C 1 10 CYS N 105.00 -175.00 123.44 112.78 152.81 . . 0 "[ . 1 . 2]"
46 PHI 1 9 ARG C 1 10 CYS N 1 10 CYS CA 1 10 CYS C -175.00 75.00 -140.52 -149.06 -109.75 . . 0 "[ . 1 . 2]"
47 PHI 1 9 ARG C 1 10 CYS N 1 10 CYS CA 1 10 CYS C 105.00 -25.00 -140.52 -149.06 -109.75 . . 0 "[ . 1 . 2]"
48 PHI 1 9 ARG C 1 10 CYS N 1 10 CYS CA 1 10 CYS C -135.00 75.00 -140.52 -149.06 -109.75 14.06 18 14 "[ ***** * 1*** ***+ -]"
49 PSI 1 10 CYS N 1 10 CYS CA 1 10 CYS C 1 11 ARG N -75.00 -175.00 120.05 109.89 155.39 . . 0 "[ . 1 . 2]"
50 PSI 1 10 CYS N 1 10 CYS CA 1 10 CYS C 1 11 ARG N 25.00 55.00 120.05 109.89 155.39 100.39 16 20 [***************+***-]
51 PSI 1 10 CYS N 1 10 CYS CA 1 10 CYS C 1 11 ARG N 105.00 -175.00 120.05 109.89 155.39 . . 0 "[ . 1 . 2]"
52 PHI 1 14 PRO C 1 15 ASN N 1 15 ASN CA 1 15 ASN C -175.00 75.00 -91.32 -92.87 -99.93 . . 0 "[ . 1 . 2]"
53 PHI 1 14 PRO C 1 15 ASN N 1 15 ASN CA 1 15 ASN C 105.00 -25.00 -91.32 -92.87 -99.93 . . 0 "[ . 1 . 2]"
54 PHI 1 14 PRO C 1 15 ASN N 1 15 ASN CA 1 15 ASN C -135.00 75.00 -91.32 -92.87 -99.93 . . 0 "[ . 1 . 2]"
55 PSI 1 15 ASN N 1 15 ASN CA 1 15 ASN C 1 16 CYS N -75.00 -175.00 -28.48 -28.46 -28.47 . . 0 "[ . 1 . 2]"
56 PSI 1 15 ASN N 1 15 ASN CA 1 15 ASN C 1 16 CYS N 25.00 55.00 -28.48 -28.46 -28.47 53.58 15 20 [*********-****+*****]
57 PSI 1 15 ASN N 1 15 ASN CA 1 15 ASN C 1 16 CYS N 105.00 -175.00 -28.48 -28.46 -28.47 133.58 15 20 [*********-****+*****]
58 PHI 1 15 ASN C 1 16 CYS N 1 16 CYS CA 1 16 CYS C -175.00 75.00 -103.88 -84.39 -89.71 . . 0 "[ . 1 . 2]"
59 PHI 1 15 ASN C 1 16 CYS N 1 16 CYS CA 1 16 CYS C 105.00 -25.00 -103.88 -84.39 -89.71 . . 0 "[ . 1 . 2]"
60 PHI 1 15 ASN C 1 16 CYS N 1 16 CYS CA 1 16 CYS C -135.00 75.00 -103.88 -84.39 -89.71 15.82 13 1 "[ . 1 + . 2]"
61 PSI 1 16 CYS N 1 16 CYS CA 1 16 CYS C 1 17 GLY N -75.00 -175.00 87.90 100.44 92.25 . . 0 "[ . 1 . 2]"
62 PSI 1 16 CYS N 1 16 CYS CA 1 16 CYS C 1 17 GLY N 25.00 55.00 87.90 100.44 92.25 121.48 10 15 "[*********+ -**. * *]"
63 PSI 1 16 CYS N 1 16 CYS CA 1 16 CYS C 1 17 GLY N 105.00 -175.00 87.90 100.44 92.25 119.68 6 13 "[* *+**-1** ** ***]"
64 CHI1 1 1 ARG N 1 1 ARG CA 1 1 ARG CB 1 1 ARG CG -90.00 -150.00 -39.10 54.83 53.14 . . 0 "[ . 1 . 2]"
65 CHI1 1 1 ARG N 1 1 ARG CA 1 1 ARG CB 1 1 ARG CG 30.00 -30.00 -39.10 54.83 53.14 . . 0 "[ . 1 . 2]"
66 CHI1 1 1 ARG N 1 1 ARG CA 1 1 ARG CB 1 1 ARG CG 150.00 90.00 -39.10 54.83 53.14 . . 0 "[ . 1 . 2]"
67 CHI2 1 1 ARG CA 1 1 ARG CB 1 1 ARG CG 1 1 ARG CD -90.00 -150.00 -163.68 80.73 -57.27 . . 0 "[ . 1 . 2]"
68 CHI2 1 1 ARG CA 1 1 ARG CB 1 1 ARG CG 1 1 ARG CD 30.00 -30.00 -163.68 80.73 -57.27 . . 0 "[ . 1 . 2]"
69 CHI2 1 1 ARG CA 1 1 ARG CB 1 1 ARG CG 1 1 ARG CD 150.00 90.00 -163.68 80.73 -57.27 . . 0 "[ . 1 . 2]"
70 CHI3 1 1 ARG CB 1 1 ARG CG 1 1 ARG CD 1 1 ARG NE -90.00 -150.00 -166.03 59.92 -57.26 . . 0 "[ . 1 . 2]"
71 CHI3 1 1 ARG CB 1 1 ARG CG 1 1 ARG CD 1 1 ARG NE 30.00 -30.00 -166.03 59.92 -57.26 . . 0 "[ . 1 . 2]"
72 CHI3 1 1 ARG CB 1 1 ARG CG 1 1 ARG CD 1 1 ARG NE 150.00 90.00 -166.03 59.92 -57.26 . . 0 "[ . 1 . 2]"
73 CHI1 1 2 CYS N 1 2 CYS CA 1 2 CYS CB 1 2 CYS SG -90.00 -150.00 -116.84 51.51 -47.87 . . 0 "[ . 1 . 2]"
74 CHI1 1 2 CYS N 1 2 CYS CA 1 2 CYS CB 1 2 CYS SG 30.00 -30.00 -116.84 51.51 -47.87 . . 0 "[ . 1 . 2]"
75 CHI1 1 2 CYS N 1 2 CYS CA 1 2 CYS CB 1 2 CYS SG 150.00 90.00 -116.84 51.51 -47.87 . . 0 "[ . 1 . 2]"
76 CHI1 1 3 LYS N 1 3 LYS CA 1 3 LYS CB 1 3 LYS CG -90.00 -150.00 -111.96 59.86 -54.43 8.11 9 1 "[ . +1 . 2]"
77 CHI1 1 3 LYS N 1 3 LYS CA 1 3 LYS CB 1 3 LYS CG 30.00 -30.00 -111.96 59.86 -54.43 . . 0 "[ . 1 . 2]"
78 CHI1 1 3 LYS N 1 3 LYS CA 1 3 LYS CB 1 3 LYS CG 150.00 90.00 -111.96 59.86 -54.43 . . 0 "[ . 1 . 2]"
79 CHI2 1 3 LYS CA 1 3 LYS CB 1 3 LYS CG 1 3 LYS CD -90.00 -150.00 -179.87 -162.96 -171.47 . . 0 "[ . 1 . 2]"
80 CHI2 1 3 LYS CA 1 3 LYS CB 1 3 LYS CG 1 3 LYS CD 30.00 -30.00 -179.87 -162.96 -171.47 . . 0 "[ . 1 . 2]"
81 CHI2 1 3 LYS CA 1 3 LYS CB 1 3 LYS CG 1 3 LYS CD 150.00 90.00 -179.87 -162.96 -171.47 1.85 9 0 "[ . 1 . 2]"
82 CHI3 1 3 LYS CB 1 3 LYS CG 1 3 LYS CD 1 3 LYS CE -90.00 -150.00 -156.62 158.45 89.35 5.81 9 1 "[ . +1 . 2]"
83 CHI3 1 3 LYS CB 1 3 LYS CG 1 3 LYS CD 1 3 LYS CE 30.00 -30.00 -156.62 158.45 89.35 . . 0 "[ . 1 . 2]"
84 CHI3 1 3 LYS CB 1 3 LYS CG 1 3 LYS CD 1 3 LYS CE 150.00 90.00 -156.62 158.45 89.35 . . 0 "[ . 1 . 2]"
85 CHI4 1 3 LYS CG 1 3 LYS CD 1 3 LYS CE 1 3 LYS NZ -90.00 -150.00 138.23 60.32 -78.16 . . 0 "[ . 1 . 2]"
86 CHI4 1 3 LYS CG 1 3 LYS CD 1 3 LYS CE 1 3 LYS NZ 30.00 -30.00 138.23 60.32 -78.16 . . 0 "[ . 1 . 2]"
87 CHI4 1 3 LYS CG 1 3 LYS CD 1 3 LYS CE 1 3 LYS NZ 150.00 90.00 138.23 60.32 -78.16 2.59 9 0 "[ . 1 . 2]"
88 CHI1 1 4 THR N 1 4 THR CA 1 4 THR CB 1 4 THR OG1 -90.00 -150.00 -90.71 171.02 67.50 . . 0 "[ . 1 . 2]"
89 CHI1 1 4 THR N 1 4 THR CA 1 4 THR CB 1 4 THR OG1 30.00 -30.00 -90.71 171.02 67.50 . . 0 "[ . 1 . 2]"
90 CHI1 1 4 THR N 1 4 THR CA 1 4 THR CB 1 4 THR OG1 150.00 90.00 -90.71 171.02 67.50 . . 0 "[ . 1 . 2]"
91 CHI1 1 5 CYS N 1 5 CYS CA 1 5 CYS CB 1 5 CYS SG -90.00 -150.00 -38.70 -71.36 -81.38 5.48 20 1 "[ . 1 . +]"
92 CHI1 1 5 CYS N 1 5 CYS CA 1 5 CYS CB 1 5 CYS SG 30.00 -30.00 -38.70 -71.36 -81.38 . . 0 "[ . 1 . 2]"
93 CHI1 1 5 CYS N 1 5 CYS CA 1 5 CYS CB 1 5 CYS SG 150.00 90.00 -38.70 -71.36 -81.38 . . 0 "[ . 1 . 2]"
94 CHI1 1 6 SER N 1 6 SER CA 1 6 SER CB 1 6 SER OG -90.00 -150.00 -100.03 -178.47 36.92 1.01 20 0 "[ . 1 . 2]"
95 CHI1 1 6 SER N 1 6 SER CA 1 6 SER CB 1 6 SER OG 30.00 -30.00 -100.03 -178.47 36.92 2.13 8 0 "[ . 1 . 2]"
96 CHI1 1 6 SER N 1 6 SER CA 1 6 SER CB 1 6 SER OG 150.00 90.00 -100.03 -178.47 36.92 . . 0 "[ . 1 . 2]"
97 CHI1 1 7 LYS N 1 7 LYS CA 1 7 LYS CB 1 7 LYS CG -90.00 -150.00 -94.59 50.25 -46.03 0.45 14 0 "[ . 1 . 2]"
98 CHI1 1 7 LYS N 1 7 LYS CA 1 7 LYS CB 1 7 LYS CG 30.00 -30.00 -94.59 50.25 -46.03 . . 0 "[ . 1 . 2]"
99 CHI1 1 7 LYS N 1 7 LYS CA 1 7 LYS CB 1 7 LYS CG 150.00 90.00 -94.59 50.25 -46.03 . . 0 "[ . 1 . 2]"
100 CHI2 1 7 LYS CA 1 7 LYS CB 1 7 LYS CG 1 7 LYS CD -90.00 -150.00 -161.64 135.26 81.79 . . 0 "[ . 1 . 2]"
101 CHI2 1 7 LYS CA 1 7 LYS CB 1 7 LYS CG 1 7 LYS CD 30.00 -30.00 -161.64 135.26 81.79 . . 0 "[ . 1 . 2]"
102 CHI2 1 7 LYS CA 1 7 LYS CB 1 7 LYS CG 1 7 LYS CD 150.00 90.00 -161.64 135.26 81.79 14.74 2 1 "[ + . 1 . 2]"
103 CHI3 1 7 LYS CB 1 7 LYS CG 1 7 LYS CD 1 7 LYS CE -90.00 -150.00 -155.75 174.66 162.90 1.20 14 0 "[ . 1 . 2]"
104 CHI3 1 7 LYS CB 1 7 LYS CG 1 7 LYS CD 1 7 LYS CE 30.00 -30.00 -155.75 174.66 162.90 . . 0 "[ . 1 . 2]"
105 CHI3 1 7 LYS CB 1 7 LYS CG 1 7 LYS CD 1 7 LYS CE 150.00 90.00 -155.75 174.66 162.90 . . 0 "[ . 1 . 2]"
106 CHI4 1 7 LYS CG 1 7 LYS CD 1 7 LYS CE 1 7 LYS NZ -90.00 -150.00 177.24 67.26 -56.63 0.45 14 0 "[ . 1 . 2]"
107 CHI4 1 7 LYS CG 1 7 LYS CD 1 7 LYS CE 1 7 LYS NZ 30.00 -30.00 177.24 67.26 -56.63 . . 0 "[ . 1 . 2]"
108 CHI4 1 7 LYS CG 1 7 LYS CD 1 7 LYS CE 1 7 LYS NZ 150.00 90.00 177.24 67.26 -56.63 8.18 2 1 "[ + . 1 . 2]"
109 CHI1 1 9 ARG N 1 9 ARG CA 1 9 ARG CB 1 9 ARG CG -90.00 -150.00 -77.69 -78.29 -78.48 . . 0 "[ . 1 . 2]"
110 CHI1 1 9 ARG N 1 9 ARG CA 1 9 ARG CB 1 9 ARG CG 30.00 -30.00 -77.69 -78.29 -78.48 . . 0 "[ . 1 . 2]"
111 CHI1 1 9 ARG N 1 9 ARG CA 1 9 ARG CB 1 9 ARG CG 150.00 90.00 -77.69 -78.29 -78.48 . . 0 "[ . 1 . 2]"
112 CHI2 1 9 ARG CA 1 9 ARG CB 1 9 ARG CG 1 9 ARG CD -90.00 -150.00 162.00 158.85 165.18 . . 0 "[ . 1 . 2]"
113 CHI2 1 9 ARG CA 1 9 ARG CB 1 9 ARG CG 1 9 ARG CD 30.00 -30.00 162.00 158.85 165.18 . . 0 "[ . 1 . 2]"
114 CHI2 1 9 ARG CA 1 9 ARG CB 1 9 ARG CG 1 9 ARG CD 150.00 90.00 162.00 158.85 165.18 . . 0 "[ . 1 . 2]"
115 CHI3 1 9 ARG CB 1 9 ARG CG 1 9 ARG CD 1 9 ARG NE -90.00 -150.00 174.76 61.90 -64.50 0.01 6 0 "[ . 1 . 2]"
116 CHI3 1 9 ARG CB 1 9 ARG CG 1 9 ARG CD 1 9 ARG NE 30.00 -30.00 174.76 61.90 -64.50 . . 0 "[ . 1 . 2]"
117 CHI3 1 9 ARG CB 1 9 ARG CG 1 9 ARG CD 1 9 ARG NE 150.00 90.00 174.76 61.90 -64.50 25.22 2 1 "[ + . 1 . 2]"
118 CHI1 1 10 CYS N 1 10 CYS CA 1 10 CYS CB 1 10 CYS SG -90.00 -150.00 -135.90 -179.74 -56.87 4.21 20 0 "[ . 1 . 2]"
119 CHI1 1 10 CYS N 1 10 CYS CA 1 10 CYS CB 1 10 CYS SG 30.00 -30.00 -135.90 -179.74 -56.87 . . 0 "[ . 1 . 2]"
120 CHI1 1 10 CYS N 1 10 CYS CA 1 10 CYS CB 1 10 CYS SG 150.00 90.00 -135.90 -179.74 -56.87 . . 0 "[ . 1 . 2]"
121 CHI1 1 11 ARG N 1 11 ARG CA 1 11 ARG CB 1 11 ARG CG -90.00 -150.00 -89.68 -89.16 -89.61 10.83 7 2 "[ . + 1 - . 2]"
122 CHI1 1 11 ARG N 1 11 ARG CA 1 11 ARG CB 1 11 ARG CG 30.00 -30.00 -89.68 -89.16 -89.61 . . 0 "[ . 1 . 2]"
123 CHI1 1 11 ARG N 1 11 ARG CA 1 11 ARG CB 1 11 ARG CG 150.00 90.00 -89.68 -89.16 -89.61 . . 0 "[ . 1 . 2]"
124 CHI2 1 11 ARG CA 1 11 ARG CB 1 11 ARG CG 1 11 ARG CD -90.00 -150.00 -175.59 149.57 90.57 17.92 10 2 "[ . - + . 2]"
125 CHI2 1 11 ARG CA 1 11 ARG CB 1 11 ARG CG 1 11 ARG CD 30.00 -30.00 -175.59 149.57 90.57 . . 0 "[ . 1 . 2]"
126 CHI2 1 11 ARG CA 1 11 ARG CB 1 11 ARG CG 1 11 ARG CD 150.00 90.00 -175.59 149.57 90.57 0.57 1 0 "[ . 1 . 2]"
127 CHI3 1 11 ARG CB 1 11 ARG CG 1 11 ARG CD 1 11 ARG NE -90.00 -150.00 154.40 130.22 91.35 0.41 8 0 "[ . 1 . 2]"
128 CHI3 1 11 ARG CB 1 11 ARG CG 1 11 ARG CD 1 11 ARG NE 30.00 -30.00 154.40 130.22 91.35 . . 0 "[ . 1 . 2]"
129 CHI3 1 11 ARG CB 1 11 ARG CG 1 11 ARG CD 1 11 ARG NE 150.00 90.00 154.40 130.22 91.35 19.78 12 1 "[ . 1 + . 2]"
130 CHI1 1 13 LYS N 1 13 LYS CA 1 13 LYS CB 1 13 LYS CG -90.00 -150.00 -86.62 -108.68 47.23 18.68 2 4 "[ + . - 1 * *2]"
131 CHI1 1 13 LYS N 1 13 LYS CA 1 13 LYS CB 1 13 LYS CG 30.00 -30.00 -86.62 -108.68 47.23 . . 0 "[ . 1 . 2]"
132 CHI1 1 13 LYS N 1 13 LYS CA 1 13 LYS CB 1 13 LYS CG 150.00 90.00 -86.62 -108.68 47.23 . . 0 "[ . 1 . 2]"
133 CHI2 1 13 LYS CA 1 13 LYS CB 1 13 LYS CG 1 13 LYS CD -90.00 -150.00 -170.16 57.14 -73.50 7.52 16 2 "[ . 1 .+- 2]"
134 CHI2 1 13 LYS CA 1 13 LYS CB 1 13 LYS CG 1 13 LYS CD 30.00 -30.00 -170.16 57.14 -73.50 . . 0 "[ . 1 . 2]"
135 CHI2 1 13 LYS CA 1 13 LYS CB 1 13 LYS CG 1 13 LYS CD 150.00 90.00 -170.16 57.14 -73.50 6.23 2 1 "[ + . 1 . 2]"
136 CHI3 1 13 LYS CB 1 13 LYS CG 1 13 LYS CD 1 13 LYS CE -90.00 -150.00 170.36 -153.53 -177.04 7.34 2 1 "[ + . 1 . 2]"
137 CHI3 1 13 LYS CB 1 13 LYS CG 1 13 LYS CD 1 13 LYS CE 30.00 -30.00 170.36 -153.53 -177.04 . . 0 "[ . 1 . 2]"
138 CHI3 1 13 LYS CB 1 13 LYS CG 1 13 LYS CD 1 13 LYS CE 150.00 90.00 170.36 -153.53 -177.04 11.20 16 2 "[ . 1 .+- 2]"
139 CHI4 1 13 LYS CG 1 13 LYS CD 1 13 LYS CE 1 13 LYS NZ -90.00 -150.00 -126.66 58.14 -59.04 12.55 16 2 "[ - . 1 .+ 2]"
140 CHI4 1 13 LYS CG 1 13 LYS CD 1 13 LYS CE 1 13 LYS NZ 30.00 -30.00 -126.66 58.14 -59.04 . . 0 "[ . 1 . 2]"
141 CHI4 1 13 LYS CG 1 13 LYS CD 1 13 LYS CE 1 13 LYS NZ 150.00 90.00 -126.66 58.14 -59.04 . . 0 "[ . 1 . 2]"
142 CHI1 1 15 ASN N 1 15 ASN CA 1 15 ASN CB 1 15 ASN CG -90.00 -150.00 -106.94 -46.35 -59.18 . . 0 "[ . 1 . 2]"
143 CHI1 1 15 ASN N 1 15 ASN CA 1 15 ASN CB 1 15 ASN CG 30.00 -30.00 -106.94 -46.35 -59.18 . . 0 "[ . 1 . 2]"
144 CHI1 1 15 ASN N 1 15 ASN CA 1 15 ASN CB 1 15 ASN CG 150.00 90.00 -106.94 -46.35 -59.18 . . 0 "[ . 1 . 2]"
145 CHI1 1 16 CYS N 1 16 CYS CA 1 16 CYS CB 1 16 CYS SG -90.00 -150.00 -128.40 -68.53 -84.59 11.38 15 1 "[ . 1 + 2]"
146 CHI1 1 16 CYS N 1 16 CYS CA 1 16 CYS CB 1 16 CYS SG 30.00 -30.00 -128.40 -68.53 -84.59 . . 0 "[ . 1 . 2]"
147 CHI1 1 16 CYS N 1 16 CYS CA 1 16 CYS CB 1 16 CYS SG 150.00 90.00 -128.40 -68.53 -84.59 . . 0 "[ . 1 . 2]"
stop_
save_
save_dihedral_constraint_statistics_2
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 23
_TA_constraint_stats_list.Viol_count 81
_TA_constraint_stats_list.Viol_total 1140.36
_TA_constraint_stats_list.Viol_max 1.18
_TA_constraint_stats_list.Viol_rms 0.32
_TA_constraint_stats_list.Viol_average_all_restraints 0.12
_TA_constraint_stats_list.Viol_average_violations_only 0.70
_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 PHI 1 2 CYS C 1 3 LYS N 1 3 LYS CA 1 3 LYS C -122.80 -45.30 -82.48 -58.14 -61.74 . . 0 "[ . 1 . 2]"
2 PSI 1 3 LYS N 1 3 LYS CA 1 3 LYS C 1 4 THR N 114.50 166.00 142.64 132.48 132.32 . . 0 "[ . 1 . 2]"
3 PHI 1 3 LYS C 1 4 THR N 1 4 THR CA 1 4 THR C -133.40 -42.40 -97.03 -133.40 -53.79 . . 0 "[ . 1 . 2]"
4 PSI 1 4 THR N 1 4 THR CA 1 4 THR C 1 5 CYS N 116.70 156.70 148.88 149.72 145.54 0.02 14 0 "[ . 1 . 2]"
5 PHI 1 4 THR C 1 5 CYS N 1 5 CYS CA 1 5 CYS C -173.10 -43.40 -112.71 -170.52 -51.98 . . 0 "[ . 1 . 2]"
6 PSI 1 5 CYS N 1 5 CYS CA 1 5 CYS C 1 6 SER N 121.80 174.90 151.13 121.83 175.12 0.22 18 0 "[ . 1 . 2]"
7 PHI 1 7 LYS C 1 8 GLY N 1 8 GLY CA 1 8 GLY C 68.00 108.00 98.05 106.83 105.53 0.02 18 0 "[ . 1 . 2]"
8 PSI 1 8 GLY N 1 8 GLY CA 1 8 GLY C 1 9 ARG N -26.40 13.60 -27.16 -27.14 -27.15 0.87 19 0 "[ . 1 . 2]"
9 PHI 1 8 GLY C 1 9 ARG N 1 9 ARG CA 1 9 ARG C -115.40 -56.70 -112.23 -115.54 -69.67 0.14 20 0 "[ . 1 . 2]"
10 PSI 1 9 ARG N 1 9 ARG CA 1 9 ARG C 1 10 CYS N 112.80 152.80 123.44 112.78 152.81 0.02 16 0 "[ . 1 . 2]"
11 PHI 1 9 ARG C 1 10 CYS N 1 10 CYS CA 1 10 CYS C -148.90 -41.50 -140.52 -149.06 -109.75 0.16 18 0 "[ . 1 . 2]"
12 PSI 1 10 CYS N 1 10 CYS CA 1 10 CYS C 1 11 ARG N 110.00 160.90 120.05 109.89 155.39 0.11 20 0 "[ . 1 . 2]"
13 PHI 1 10 CYS C 1 11 ARG N 1 11 ARG CA 1 11 ARG C -153.80 -47.40 -145.64 -153.98 -126.54 0.18 20 0 "[ . 1 . 2]"
14 PSI 1 11 ARG N 1 11 ARG CA 1 11 ARG C 1 12 PRO N 107.00 175.40 160.50 160.59 160.57 . . 0 "[ . 1 . 2]"
15 PSI 1 12 PRO N 1 12 PRO CA 1 12 PRO C 1 13 LYS N 125.90 165.90 144.61 141.56 165.72 . . 0 "[ . 1 . 2]"
16 PHI 1 12 PRO C 1 13 LYS N 1 13 LYS CA 1 13 LYS C -82.80 -42.80 -79.70 -82.84 -58.00 0.04 2 0 "[ . 1 . 2]"
17 PSI 1 13 LYS N 1 13 LYS CA 1 13 LYS C 1 14 PRO N 116.80 156.80 157.70 157.78 157.76 1.11 19 0 "[ . 1 . 2]"
18 PSI 1 14 PRO N 1 14 PRO CA 1 14 PRO C 1 15 ASN N -41.90 -1.90 -35.97 -36.18 -37.87 0.01 18 0 "[ . 1 . 2]"
19 PHI 1 14 PRO C 1 15 ASN N 1 15 ASN CA 1 15 ASN C -105.80 -65.80 -91.32 -92.87 -99.93 . . 0 "[ . 1 . 2]"
20 PSI 1 15 ASN N 1 15 ASN CA 1 15 ASN C 1 16 CYS N -27.40 12.60 -28.48 -28.46 -28.47 1.18 15 0 "[ . 1 . 2]"
21 PHI 1 5 CYS C 1 6 SER N 1 6 SER CA 1 6 SER C -106.40 -42.10 -81.17 -106.32 -52.27 . . 0 "[ . 1 . 2]"
22 PSI 1 6 SER N 1 6 SER CA 1 6 SER C 1 7 LYS N 130.30 170.30 167.09 170.38 170.21 0.27 19 0 "[ . 1 . 2]"
23 CHI1 1 9 ARG N 1 9 ARG CA 1 9 ARG CB 1 9 ARG CG -80.00 -40.00 -77.69 -78.29 -78.48 0.02 18 0 "[ . 1 . 2]"
stop_
save_
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