Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
389664 | 1npq RC | 5738 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1npq
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 58
_TA_constraint_stats_list.Viol_count 73
_TA_constraint_stats_list.Viol_total 665.53
_TA_constraint_stats_list.Viol_max 6.83
_TA_constraint_stats_list.Viol_rms 0.28
_TA_constraint_stats_list.Viol_average_all_restraints 0.03
_TA_constraint_stats_list.Viol_average_violations_only 0.43
_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 5 ASP C 1 6 GLN N 1 6 GLN CA 1 6 GLN C -91.00 -31.00 -52.88 -54.96 -71.47 . . 0 "[ . 1 . 2 ]"
2 . 1 6 GLN C 1 7 GLN N 1 7 GLN CA 1 7 GLN C -93.00 -33.00 -70.99 -93.27 -56.08 0.27 16 0 "[ . 1 . 2 ]"
3 . 1 7 GLN C 1 8 ALA N 1 8 ALA CA 1 8 ALA C -90.00 -30.00 -83.08 -90.53 -71.46 0.53 15 0 "[ . 1 . 2 ]"
4 . 1 8 ALA C 1 9 GLU N 1 9 GLU CA 1 9 GLU C -94.00 -34.00 -56.81 -58.86 -59.25 . . 0 "[ . 1 . 2 ]"
5 . 1 9 GLU C 1 10 ALA N 1 10 ALA CA 1 10 ALA C -91.00 -31.00 -45.27 -49.65 -55.82 . . 0 "[ . 1 . 2 ]"
6 . 1 10 ALA C 1 11 ARG N 1 11 ARG CA 1 11 ARG C -92.00 -32.00 -53.34 -55.17 -59.09 . . 0 "[ . 1 . 2 ]"
7 . 1 11 ARG C 1 12 ALA N 1 12 ALA CA 1 12 ALA C -98.00 -38.00 -93.87 -98.01 -85.57 0.01 2 0 "[ . 1 . 2 ]"
8 . 1 14 LEU C 1 15 SER N 1 15 SER CA 1 15 SER C 173.00 -39.00 -82.43 -92.39 -71.22 . . 0 "[ . 1 . 2 ]"
9 . 1 15 SER C 1 16 GLU N 1 16 GLU CA 1 16 GLU C -89.00 -29.00 -50.52 -51.91 -58.15 . . 0 "[ . 1 . 2 ]"
10 . 1 16 GLU C 1 17 GLU N 1 17 GLU CA 1 17 GLU C -94.00 -34.00 -61.11 -63.34 -59.37 . . 0 "[ . 1 . 2 ]"
11 . 1 17 GLU C 1 18 MET N 1 18 MET CA 1 18 MET C -94.00 -34.00 -60.28 -66.46 -70.61 . . 0 "[ . 1 . 2 ]"
12 . 1 18 MET C 1 19 ILE N 1 19 ILE CA 1 19 ILE C -93.00 -33.00 -78.69 -86.24 -56.44 . . 0 "[ . 1 . 2 ]"
13 . 1 19 ILE C 1 20 ALA N 1 20 ALA CA 1 20 ALA C -91.00 -31.00 -49.67 -51.64 -52.71 . . 0 "[ . 1 . 2 ]"
14 . 1 20 ALA C 1 21 GLU N 1 21 GLU CA 1 21 GLU C -95.00 -35.00 -86.48 -90.45 -63.83 . . 0 "[ . 1 . 2 ]"
15 . 1 21 GLU C 1 22 PHE N 1 22 PHE CA 1 22 PHE C -90.00 -30.00 -60.61 -63.90 -55.80 . . 0 "[ . 1 . 2 ]"
16 . 1 22 PHE C 1 23 LYS N 1 23 LYS CA 1 23 LYS C -96.00 -36.00 -75.60 -80.52 -82.28 . . 0 "[ . 1 . 2 ]"
17 . 1 23 LYS C 1 24 ALA N 1 24 ALA CA 1 24 ALA C -92.00 -32.00 -46.47 -51.96 -58.10 . . 0 "[ . 1 . 2 ]"
18 . 1 24 ALA C 1 25 ALA N 1 25 ALA CA 1 25 ALA C -96.00 -36.00 -75.60 -74.63 -75.31 . . 0 "[ . 1 . 2 ]"
19 . 1 25 ALA C 1 26 PHE N 1 26 PHE CA 1 26 PHE C -91.00 -31.00 -48.83 -47.73 -49.65 . . 0 "[ . 1 . 2 ]"
20 . 1 26 PHE C 1 27 ASP N 1 27 ASP CA 1 27 ASP C -91.00 -31.00 -81.18 -80.90 -81.78 . . 0 "[ . 1 . 2 ]"
21 . 1 27 ASP C 1 28 MET N 1 28 MET CA 1 28 MET C -93.00 -33.00 -59.57 -59.45 -61.73 . . 0 "[ . 1 . 2 ]"
22 . 1 28 MET C 1 29 PHE N 1 29 PHE CA 1 29 PHE C -105.00 -35.00 -56.96 -60.26 -54.51 . . 0 "[ . 1 . 2 ]"
23 . 1 36 ASP C 1 37 ILE N 1 37 ILE CA 1 37 ILE C -148.00 -74.00 -97.20 -93.98 -95.88 . . 0 "[ . 1 . 2 ]"
24 . 1 37 ILE C 1 38 SER N 1 38 SER CA 1 38 SER C -179.00 -33.00 -102.63 -107.00 -110.06 . . 0 "[ . 1 . 2 ]"
25 . 1 38 SER C 1 39 THR N 1 39 THR CA 1 39 THR C -92.00 -32.00 -68.96 -67.66 -68.17 . . 0 "[ . 1 . 2 ]"
26 . 1 39 THR C 1 40 LYS N 1 40 LYS CA 1 40 LYS C -91.00 -31.00 -75.44 -55.44 -61.06 . . 0 "[ . 1 . 2 ]"
27 . 1 40 LYS C 1 41 GLU N 1 41 GLU CA 1 41 GLU C -95.00 -35.00 -62.68 -75.47 -55.88 . . 0 "[ . 1 . 2 ]"
28 . 1 41 GLU C 1 42 LEU N 1 42 LEU CA 1 42 LEU C -89.00 -29.00 -79.55 -83.82 -69.09 . . 0 "[ . 1 . 2 ]"
29 . 1 42 LEU C 1 43 GLY N 1 43 GLY CA 1 43 GLY C -94.00 -34.00 -51.10 -51.11 -52.99 . . 0 "[ . 1 . 2 ]"
30 . 1 43 GLY C 1 44 THR N 1 44 THR CA 1 44 THR C -96.00 -36.00 -60.29 -58.83 -59.29 . . 0 "[ . 1 . 2 ]"
31 . 1 44 THR C 1 45 VAL N 1 45 VAL CA 1 45 VAL C -93.00 -33.00 -60.53 -60.57 -61.09 . . 0 "[ . 1 . 2 ]"
32 . 1 46 MET C 1 47 ARG N 1 47 ARG CA 1 47 ARG C -89.00 -29.00 -85.23 -86.20 -87.03 . . 0 "[ . 1 . 2 ]"
33 . 1 47 ARG C 1 48 MET N 1 48 MET CA 1 48 MET C -94.00 -34.00 -91.75 -94.12 -97.79 3.79 1 0 "[ . 1 . 2 ]"
34 . 1 50 GLY C 1 51 GLN N 1 51 GLN CA 1 51 GLN C 178.00 -68.00 -67.60 -68.02 -61.17 6.83 1 1 "[+ . 1 . 2 ]"
35 . 1 51 GLN C 1 52 ASN N 1 52 ASN CA 1 52 ASN C -144.00 -60.00 -144.47 -144.33 -149.70 5.70 1 1 "[+ . 1 . 2 ]"
36 . 1 52 ASN C 1 53 PRO N 1 53 PRO CA 1 53 PRO C -119.00 -31.00 -71.84 -77.63 -52.44 . . 0 "[ . 1 . 2 ]"
37 . 1 53 PRO C 1 54 THR N 1 54 THR CA 1 54 THR C -180.00 -26.00 -57.69 -64.44 -52.48 . . 0 "[ . 1 . 2 ]"
38 . 1 55 LYS C 1 56 CYS N 1 56 CYS CA 1 56 CYS C -91.00 -31.00 -66.43 -85.95 -57.12 . . 0 "[ . 1 . 2 ]"
39 . 1 56 CYS C 1 57 GLU N 1 57 GLU CA 1 57 GLU C -99.00 -29.00 -60.37 -72.24 -56.85 . . 0 "[ . 1 . 2 ]"
40 . 1 57 GLU C 1 58 LEU N 1 58 LEU CA 1 58 LEU C -91.00 -31.00 -67.42 -78.76 -59.19 . . 0 "[ . 1 . 2 ]"
41 . 1 58 LEU C 1 59 ASP N 1 59 ASP CA 1 59 ASP C -92.00 -32.00 -68.09 -83.70 -59.57 . . 0 "[ . 1 . 2 ]"
42 . 1 59 ASP C 1 60 ALA N 1 60 ALA CA 1 60 ALA C -95.00 -35.00 -76.77 -83.24 -67.66 . . 0 "[ . 1 . 2 ]"
43 . 1 60 ALA C 1 61 ILE N 1 61 ILE CA 1 61 ILE C -96.00 -36.00 -80.67 -88.35 -70.25 . . 0 "[ . 1 . 2 ]"
44 . 1 61 ILE C 1 62 ILE N 1 62 ILE CA 1 62 ILE C -94.00 -34.00 -45.06 -46.23 -46.88 . . 0 "[ . 1 . 2 ]"
45 . 1 62 ILE C 1 63 CYS N 1 63 CYS CA 1 63 CYS C -95.00 -35.00 -57.95 -54.75 -56.26 . . 0 "[ . 1 . 2 ]"
46 . 1 69 GLY C 1 70 SER N 1 70 SER CA 1 70 SER C -120.00 -42.00 -111.96 -119.58 -92.22 . . 0 "[ . 1 . 2 ]"
47 . 1 71 GLY C 1 72 THR N 1 72 THR CA 1 72 THR C -165.00 -105.00 -114.70 -120.06 -121.92 0.18 7 0 "[ . 1 . 2 ]"
48 . 1 72 THR C 1 73 ILE N 1 73 ILE CA 1 73 ILE C -144.00 -84.00 -104.66 -119.65 -90.59 . . 0 "[ . 1 . 2 ]"
49 . 1 73 ILE C 1 74 ASP N 1 74 ASP CA 1 74 ASP C -149.00 -41.00 -68.40 -68.70 -69.78 . . 0 "[ . 1 . 2 ]"
50 . 1 75 PHE C 1 76 GLU N 1 76 GLU CA 1 76 GLU C -89.00 -29.00 -64.13 -62.93 -65.12 . . 0 "[ . 1 . 2 ]"
51 . 1 76 GLU C 1 77 GLU N 1 77 GLU CA 1 77 GLU C -98.00 -38.00 -53.43 -54.61 -55.69 . . 0 "[ . 1 . 2 ]"
52 . 1 77 GLU C 1 78 PHE N 1 78 PHE CA 1 78 PHE C -94.00 -34.00 -67.19 -68.76 -70.11 . . 0 "[ . 1 . 2 ]"
53 . 1 78 PHE C 1 79 LEU N 1 79 LEU CA 1 79 LEU C -95.00 -25.00 -94.73 -95.76 -90.68 0.76 12 0 "[ . 1 . 2 ]"
54 . 1 79 LEU C 1 80 VAL N 1 80 VAL CA 1 80 VAL C -92.00 -32.00 -65.82 -67.75 -69.18 . . 0 "[ . 1 . 2 ]"
55 . 1 81 MET C 1 82 MET N 1 82 MET CA 1 82 MET C -93.00 -33.00 -84.66 -93.31 -74.32 0.31 17 0 "[ . 1 . 2 ]"
56 . 1 82 MET C 1 83 VAL N 1 83 VAL CA 1 83 VAL C -92.00 -32.00 -62.58 -69.37 -56.97 . . 0 "[ . 1 . 2 ]"
57 . 1 83 VAL C 1 84 ARG N 1 84 ARG CA 1 84 ARG C -88.00 -28.00 -72.36 -65.63 -69.38 . . 0 "[ . 1 . 2 ]"
58 . 1 84 ARG C 1 85 GLN N 1 85 GLN CA 1 85 GLN C -121.00 -27.00 -107.96 -112.96 -115.73 . . 0 "[ . 1 . 2 ]"
stop_
save_
save_distance_constraint_statistics_2
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 62
_TA_constraint_stats_list.Viol_count 58
_TA_constraint_stats_list.Viol_total 1282.23
_TA_constraint_stats_list.Viol_max 25.63
_TA_constraint_stats_list.Viol_rms 0.97
_TA_constraint_stats_list.Viol_average_all_restraints 0.05
_TA_constraint_stats_list.Viol_average_violations_only 1.05
_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 4 THR N 1 4 THR CA 1 4 THR C 1 5 ASP N 105.00 -161.00 116.23 107.01 123.18 . . 0 "[ . 1 . 2 ]"
2 . 1 5 ASP N 1 5 ASP CA 1 5 ASP C 1 6 GLN N -78.00 2.00 2.12 -5.27 25.23 23.23 1 1 "[+ . 1 . 2 ]"
3 . 1 6 GLN N 1 6 GLN CA 1 6 GLN C 1 7 GLN N -81.00 -1.00 -28.69 -28.81 -30.05 . . 0 "[ . 1 . 2 ]"
4 . 1 7 GLN N 1 7 GLN CA 1 7 GLN C 1 8 ALA N -80.00 0.00 -22.45 -25.68 -28.85 . . 0 "[ . 1 . 2 ]"
5 . 1 8 ALA N 1 8 ALA CA 1 8 ALA C 1 9 GLU N -83.00 -3.00 -50.80 -53.89 -48.66 . . 0 "[ . 1 . 2 ]"
6 . 1 9 GLU N 1 9 GLU CA 1 9 GLU C 1 10 ALA N -83.00 -3.00 -39.19 -43.98 -28.92 . . 0 "[ . 1 . 2 ]"
7 . 1 10 ALA N 1 10 ALA CA 1 10 ALA C 1 11 ARG N -79.00 1.00 -57.87 -61.35 -50.94 . . 0 "[ . 1 . 2 ]"
8 . 1 11 ARG N 1 11 ARG CA 1 11 ARG C 1 12 ALA N -80.00 0.00 -26.81 -28.40 -29.30 . . 0 "[ . 1 . 2 ]"
9 . 1 12 ALA N 1 12 ALA CA 1 12 ALA C 1 13 PHE N -76.00 4.00 -20.52 -22.68 -29.85 . . 0 "[ . 1 . 2 ]"
10 . 1 15 SER N 1 15 SER CA 1 15 SER C 1 16 GLU N 107.00 -163.00 160.95 153.83 164.44 . . 0 "[ . 1 . 2 ]"
11 . 1 16 GLU N 1 16 GLU CA 1 16 GLU C 1 17 GLU N -78.00 2.00 -27.81 -28.38 -30.10 . . 0 "[ . 1 . 2 ]"
12 . 1 17 GLU N 1 17 GLU CA 1 17 GLU C 1 18 MET N -82.00 -2.00 -54.62 -63.37 -38.47 . . 0 "[ . 1 . 2 ]"
13 . 1 18 MET N 1 18 MET CA 1 18 MET C 1 19 ILE N -82.00 -2.00 -23.21 -28.91 -45.07 . . 0 "[ . 1 . 2 ]"
14 . 1 19 ILE N 1 19 ILE CA 1 19 ILE C 1 20 ALA N -84.00 -4.00 -62.48 -65.01 -46.79 . . 0 "[ . 1 . 2 ]"
15 . 1 20 ALA N 1 20 ALA CA 1 20 ALA C 1 21 GLU N -78.00 2.00 -27.88 -28.29 -60.28 . . 0 "[ . 1 . 2 ]"
16 . 1 21 GLU N 1 21 GLU CA 1 21 GLU C 1 22 PHE N -85.00 -5.00 -31.59 -34.11 -26.22 . . 0 "[ . 1 . 2 ]"
17 . 1 22 PHE N 1 22 PHE CA 1 22 PHE C 1 23 LYS N -77.00 3.00 -35.56 -47.35 -33.08 . . 0 "[ . 1 . 2 ]"
18 . 1 23 LYS N 1 23 LYS CA 1 23 LYS C 1 24 ALA N -82.00 -2.00 -12.86 -21.43 2.43 4.43 1 0 "[ . 1 . 2 ]"
19 . 1 24 ALA N 1 24 ALA CA 1 24 ALA C 1 25 ALA N -80.00 0.00 -74.40 -75.43 -77.03 0.13 8 0 "[ . 1 . 2 ]"
20 . 1 25 ALA N 1 25 ALA CA 1 25 ALA C 1 26 PHE N -81.00 -1.00 -3.36 -10.27 -0.67 0.33 13 0 "[ . 1 . 2 ]"
21 . 1 26 PHE N 1 26 PHE CA 1 26 PHE C 1 27 ASP N -84.00 -4.00 -29.62 -57.15 -24.84 . . 0 "[ . 1 . 2 ]"
22 . 1 27 ASP N 1 27 ASP CA 1 27 ASP C 1 28 MET N -74.00 6.00 -58.77 -66.27 -44.80 . . 0 "[ . 1 . 2 ]"
23 . 1 28 MET N 1 28 MET CA 1 28 MET C 1 29 PHE N -76.00 4.00 -28.06 -35.11 -25.59 . . 0 "[ . 1 . 2 ]"
24 . 1 29 PHE N 1 29 PHE CA 1 29 PHE C 1 30 ASP N -76.00 6.00 -71.18 -75.63 -60.20 . . 0 "[ . 1 . 2 ]"
25 . 1 36 ASP N 1 36 ASP CA 1 36 ASP C 1 37 ILE N 20.00 -140.00 -175.16 -179.13 -163.48 . . 0 "[ . 1 . 2 ]"
26 . 1 37 ILE N 1 37 ILE CA 1 37 ILE C 1 38 SER N 96.00 176.00 122.96 110.74 131.26 . . 0 "[ . 1 . 2 ]"
27 . 1 38 SER N 1 38 SER CA 1 38 SER C 1 39 THR N 130.00 -150.00 -164.05 -164.91 -166.18 . . 0 "[ . 1 . 2 ]"
28 . 1 39 THR N 1 39 THR CA 1 39 THR C 1 40 LYS N -76.00 4.00 -36.55 -61.86 -20.18 . . 0 "[ . 1 . 2 ]"
29 . 1 40 LYS N 1 40 LYS CA 1 40 LYS C 1 41 GLU N -78.00 2.00 -36.74 -43.71 -47.42 . . 0 "[ . 1 . 2 ]"
30 . 1 41 GLU N 1 41 GLU CA 1 41 GLU C 1 42 LEU N -84.00 -4.00 -24.52 -27.03 -29.03 . . 0 "[ . 1 . 2 ]"
31 . 1 42 LEU N 1 42 LEU CA 1 42 LEU C 1 43 GLY N -81.00 -1.00 -57.07 -58.75 -59.69 . . 0 "[ . 1 . 2 ]"
32 . 1 43 GLY N 1 43 GLY CA 1 43 GLY C 1 44 THR N -79.00 1.00 -25.83 -30.77 -9.98 . . 0 "[ . 1 . 2 ]"
33 . 1 44 THR N 1 44 THR CA 1 44 THR C 1 45 VAL N -84.00 -4.00 -77.90 -81.26 -75.76 . . 0 "[ . 1 . 2 ]"
34 . 1 45 VAL N 1 45 VAL CA 1 45 VAL C 1 46 MET N -86.00 -6.00 -30.19 -44.03 -24.28 . . 0 "[ . 1 . 2 ]"
35 . 1 47 ARG N 1 47 ARG CA 1 47 ARG C 1 48 MET N -79.00 1.00 -29.19 -26.86 -27.47 . . 0 "[ . 1 . 2 ]"
36 . 1 48 MET N 1 48 MET CA 1 48 MET C 1 49 LEU N -70.00 10.00 8.67 -20.38 35.63 25.63 1 1 "[+ . 1 . 2 ]"
37 . 1 51 GLN N 1 51 GLN CA 1 51 GLN C 1 52 ASN N 109.00 -171.00 160.94 156.95 168.90 . . 0 "[ . 1 . 2 ]"
38 . 1 53 PRO N 1 53 PRO CA 1 53 PRO C 1 54 THR N 108.00 -172.00 108.89 107.88 107.85 0.34 6 0 "[ . 1 . 2 ]"
39 . 1 54 THR N 1 54 THR CA 1 54 THR C 1 55 LYS N 130.00 -150.00 179.38 167.88 -170.03 . . 0 "[ . 1 . 2 ]"
40 . 1 56 CYS N 1 56 CYS CA 1 56 CYS C 1 57 GLU N -83.00 -3.00 -32.84 -44.18 -29.30 . . 0 "[ . 1 . 2 ]"
41 . 1 57 GLU N 1 57 GLU CA 1 57 GLU C 1 58 LEU N -79.00 1.00 -58.79 -61.62 -63.84 . . 0 "[ . 1 . 2 ]"
42 . 1 58 LEU N 1 58 LEU CA 1 58 LEU C 1 59 ASP N -82.00 -2.00 -30.84 -33.80 -34.94 . . 0 "[ . 1 . 2 ]"
43 . 1 59 ASP N 1 59 ASP CA 1 59 ASP C 1 60 ALA N -81.00 -1.00 -26.35 -29.39 -30.87 . . 0 "[ . 1 . 2 ]"
44 . 1 60 ALA N 1 60 ALA CA 1 60 ALA C 1 61 ILE N -78.00 2.00 -31.57 -33.95 -44.30 . . 0 "[ . 1 . 2 ]"
45 . 1 61 ILE N 1 61 ILE CA 1 61 ILE C 1 62 ILE N -84.00 -4.00 -59.73 -58.52 -59.17 . . 0 "[ . 1 . 2 ]"
46 . 1 62 ILE N 1 62 ILE CA 1 62 ILE C 1 63 CYS N -81.00 -1.00 -43.35 -49.73 -31.96 . . 0 "[ . 1 . 2 ]"
47 . 1 63 CYS N 1 63 CYS CA 1 63 CYS C 1 64 GLU N -78.00 2.00 -37.55 -47.98 -24.23 . . 0 "[ . 1 . 2 ]"
48 . 1 64 GLU N 1 64 GLU CA 1 64 GLU C 1 65 VAL N -140.00 80.00 -34.35 -40.81 -32.18 . . 0 "[ . 1 . 2 ]"
49 . 1 70 SER N 1 70 SER CA 1 70 SER C 1 71 GLY N -52.00 28.00 -25.11 -35.44 -15.55 . . 0 "[ . 1 . 2 ]"
50 . 1 72 THR N 1 72 THR CA 1 72 THR C 1 73 ILE N 115.00 -165.00 146.85 146.55 144.70 . . 0 "[ . 1 . 2 ]"
51 . 1 73 ILE N 1 73 ILE CA 1 73 ILE C 1 74 ASP N 86.00 166.00 115.73 96.58 123.16 . . 0 "[ . 1 . 2 ]"
52 . 1 74 ASP N 1 74 ASP CA 1 74 ASP C 1 75 PHE N 125.00 -155.00 -169.18 -179.17 -165.32 . . 0 "[ . 1 . 2 ]"
53 . 1 76 GLU N 1 76 GLU CA 1 76 GLU C 1 77 GLU N -80.00 0.00 -24.37 -30.03 -14.24 . . 0 "[ . 1 . 2 ]"
54 . 1 77 GLU N 1 77 GLU CA 1 77 GLU C 1 78 PHE N -78.00 2.00 -26.45 -33.57 -21.13 . . 0 "[ . 1 . 2 ]"
55 . 1 78 PHE N 1 78 PHE CA 1 78 PHE C 1 79 LEU N -86.00 -6.00 -14.11 -15.41 -15.72 . . 0 "[ . 1 . 2 ]"
56 . 1 79 LEU N 1 79 LEU CA 1 79 LEU C 1 80 VAL N -83.00 -3.00 -42.08 -49.35 -32.36 . . 0 "[ . 1 . 2 ]"
57 . 1 80 VAL N 1 80 VAL CA 1 80 VAL C 1 81 MET N -84.00 -4.00 -33.59 -39.90 -26.53 . . 0 "[ . 1 . 2 ]"
58 . 1 82 MET N 1 82 MET CA 1 82 MET C 1 83 VAL N -80.00 0.00 -30.86 -25.61 -27.97 . . 0 "[ . 1 . 2 ]"
59 . 1 83 VAL N 1 83 VAL CA 1 83 VAL C 1 84 ARG N -84.00 -4.00 -34.73 -42.60 -22.76 . . 0 "[ . 1 . 2 ]"
60 . 1 84 ARG N 1 84 ARG CA 1 84 ARG C 1 85 GLN N -79.00 1.00 -18.26 -27.18 -6.95 . . 0 "[ . 1 . 2 ]"
61 . 1 85 GLN N 1 85 GLN CA 1 85 GLN C 1 86 MET N -67.00 13.00 -16.63 -25.39 -27.02 0.04 17 0 "[ . 1 . 2 ]"
62 . 1 86 MET N 1 86 MET CA 1 86 MET C 1 87 LYS N -140.00 80.00 -47.66 -62.65 -75.97 . . 0 "[ . 1 . 2 ]"
stop_
save_
save_distance_constraint_statistics_3
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 6
_TA_constraint_stats_list.Viol_count 20
_TA_constraint_stats_list.Viol_total 176.85
_TA_constraint_stats_list.Viol_max 0.75
_TA_constraint_stats_list.Viol_rms 0.17
_TA_constraint_stats_list.Viol_average_all_restraints 0.07
_TA_constraint_stats_list.Viol_average_violations_only 0.42
_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 . 2 4 ALA C 2 5 ASP N 2 5 ASP CA 2 5 ASP C -93.00 -33.00 -46.10 -49.33 -51.55 . . 0 "[ . 1 . 2 ]"
2 . 2 5 ASP C 2 6 ALA N 2 6 ALA CA 2 6 ALA C -86.00 -42.00 -53.17 -62.81 -46.56 . . 0 "[ . 1 . 2 ]"
3 . 2 6 ALA C 2 7 MET N 2 7 MET CA 2 7 MET C -94.00 -34.00 -57.03 -59.62 -60.08 . . 0 "[ . 1 . 2 ]"
4 . 2 7 MET C 2 8 LEU N 2 8 LEU CA 2 8 LEU C -91.00 -31.00 -64.76 -68.99 -59.88 . . 0 "[ . 1 . 2 ]"
5 . 2 8 LEU C 2 9 ARG N 2 9 ARG CA 2 9 ARG C -90.00 -30.00 -90.30 -90.75 -87.93 0.75 12 0 "[ . 1 . 2 ]"
6 . 2 9 ARG C 2 10 ALA N 2 10 ALA CA 2 10 ALA C -92.00 -48.00 -73.58 -86.40 -50.85 . . 0 "[ . 1 . 2 ]"
stop_
save_
save_distance_constraint_statistics_4
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 6
_TA_constraint_stats_list.Viol_count 0
_TA_constraint_stats_list.Viol_total 0.00
_TA_constraint_stats_list.Viol_max 0.00
_TA_constraint_stats_list.Viol_rms 0.00
_TA_constraint_stats_list.Viol_average_all_restraints 0.00
_TA_constraint_stats_list.Viol_average_violations_only 0.00
_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 . 2 5 ASP N 2 5 ASP CA 2 5 ASP C 2 6 ALA N -140.00 80.00 -28.33 -31.04 -25.53 . . 0 "[ . 1 . 2 ]"
2 . 2 6 ALA N 2 6 ALA CA 2 6 ALA C 2 7 MET N -140.00 80.00 -65.02 -72.79 -52.34 . . 0 "[ . 1 . 2 ]"
3 . 2 7 MET N 2 7 MET CA 2 7 MET C 2 8 LEU N -140.00 80.00 -35.01 -35.25 -36.19 . . 0 "[ . 1 . 2 ]"
4 . 2 8 LEU N 2 8 LEU CA 2 8 LEU C 2 9 ARG N -140.00 80.00 -38.00 -42.40 -30.69 . . 0 "[ . 1 . 2 ]"
5 . 2 9 ARG N 2 9 ARG CA 2 9 ARG C 2 10 ALA N -140.00 80.00 5.50 -6.60 -17.07 . . 0 "[ . 1 . 2 ]"
6 . 2 10 ALA N 2 10 ALA CA 2 10 ALA C 2 11 LEU N -140.00 80.00 -73.12 -79.44 -68.36 . . 0 "[ . 1 . 2 ]"
stop_
save_