NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
546816 |
2liq   |
17902 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2liq
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 176
_TA_constraint_stats_list.Viol_count 399
_TA_constraint_stats_list.Viol_total 27750.67
_TA_constraint_stats_list.Viol_max 35.50
_TA_constraint_stats_list.Viol_rms 2.05
_TA_constraint_stats_list.Viol_average_all_restraints 0.39
_TA_constraint_stats_list.Viol_average_violations_only 3.48
_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 19 LEU C 1 20 SER N 1 20 SER CA 1 20 SER C 175.00 -77.00 -153.80 -159.02 -149.70 . . 0 "[ . 1 . 2]"
2 . 1 20 SER N 1 20 SER CA 1 20 SER C 1 21 ALA N 109.00 -175.00 170.69 159.01 176.62 . . 0 "[ . 1 . 2]"
3 . 1 20 SER C 1 21 ALA N 1 21 ALA CA 1 21 ALA C -105.00 -45.00 -66.11 -72.77 -58.41 . . 0 "[ . 1 . 2]"
4 . 1 21 ALA N 1 21 ALA CA 1 21 ALA C 1 22 GLY N 109.00 169.00 111.69 93.58 122.88 15.42 2 2 "[ + . 1 . - 2]"
5 . 1 22 GLY C 1 23 ASN N 1 23 ASN CA 1 23 ASN C -136.00 -68.00 -95.26 -93.90 -95.19 . . 0 "[ . 1 . 2]"
6 . 1 23 ASN N 1 23 ASN CA 1 23 ASN C 1 24 TYR N 103.00 143.00 136.50 133.26 138.90 . . 0 "[ . 1 . 2]"
7 . 1 23 ASN C 1 24 TYR N 1 24 TYR CA 1 24 TYR C -144.00 -84.00 -143.09 -142.70 -142.97 0.55 12 0 "[ . 1 . 2]"
8 . 1 24 TYR N 1 24 TYR CA 1 24 TYR C 1 25 ILE N 131.00 -169.00 169.99 167.15 172.76 . . 0 "[ . 1 . 2]"
9 . 1 24 TYR C 1 25 ILE N 1 25 ILE CA 1 25 ILE C -161.00 -109.00 -127.25 -129.97 -125.20 . . 0 "[ . 1 . 2]"
10 . 1 25 ILE N 1 25 ILE CA 1 25 ILE C 1 26 ILE N 130.00 170.00 149.27 150.19 149.82 . . 0 "[ . 1 . 2]"
11 . 1 25 ILE C 1 26 ILE N 1 26 ILE CA 1 26 ILE C -148.00 -96.00 -132.12 -134.25 -129.56 . . 0 "[ . 1 . 2]"
12 . 1 26 ILE N 1 26 ILE CA 1 26 ILE C 1 27 TYR N 114.00 162.00 127.15 123.53 130.82 . . 0 "[ . 1 . 2]"
13 . 1 26 ILE C 1 27 TYR N 1 27 TYR CA 1 27 TYR C -151.00 -107.00 -142.95 -144.91 -140.84 . . 0 "[ . 1 . 2]"
14 . 1 27 TYR N 1 27 TYR CA 1 27 TYR C 1 28 ASN N 113.00 177.00 154.01 156.96 156.28 . . 0 "[ . 1 . 2]"
15 . 1 28 ASN C 1 29 ARG N 1 29 ARG CA 1 29 ARG C -84.00 -44.00 -66.64 -78.68 -57.73 . . 0 "[ . 1 . 2]"
16 . 1 29 ARG N 1 29 ARG CA 1 29 ARG C 1 30 VAL N -62.00 -10.00 -13.00 -30.70 3.45 13.45 20 4 "[- . *1* . +]"
17 . 1 33 PRO N 1 33 PRO CA 1 33 PRO C 1 34 ARG N -52.00 8.00 -13.53 -12.55 -16.17 . . 0 "[ . 1 . 2]"
18 . 1 33 PRO C 1 34 ARG N 1 34 ARG CA 1 34 ARG C -120.00 -52.00 -68.64 -63.79 -65.20 . . 0 "[ . 1 . 2]"
19 . 1 34 ARG N 1 34 ARG CA 1 34 ARG C 1 35 GLY N -32.00 16.00 -17.55 -27.04 -2.43 . . 0 "[ . 1 . 2]"
20 . 1 34 ARG C 1 35 GLY N 1 35 GLY CA 1 35 GLY C 49.00 105.00 96.29 86.80 77.88 1.23 19 0 "[ . 1 . 2]"
21 . 1 35 GLY N 1 35 GLY CA 1 35 GLY C 1 36 GLU N -8.00 44.00 17.76 -3.01 32.79 . . 0 "[ . 1 . 2]"
22 . 1 35 GLY C 1 36 GLU N 1 36 GLU CA 1 36 GLU C -134.00 -54.00 -137.67 -137.09 -138.57 10.53 14 8 "[* *** *1- *+. 2]"
23 . 1 36 GLU N 1 36 GLU CA 1 36 GLU C 1 37 LYS N 117.00 177.00 164.41 161.50 160.71 4.23 7 0 "[ . 1 . 2]"
24 . 1 36 GLU C 1 37 LYS N 1 37 LYS CA 1 37 LYS C -133.00 -53.00 -64.28 -122.94 -52.74 0.26 16 0 "[ . 1 . 2]"
25 . 1 37 LYS N 1 37 LYS CA 1 37 LYS C 1 38 LEU N 104.00 164.00 152.32 157.91 154.72 0.93 2 0 "[ . 1 . 2]"
26 . 1 37 LYS C 1 38 LEU N 1 38 LEU CA 1 38 LEU C -133.00 -63.00 -122.99 -137.11 -108.86 4.11 6 0 "[ . 1 . 2]"
27 . 1 38 LEU N 1 38 LEU CA 1 38 LEU C 1 39 ALA N 83.00 153.00 108.15 109.77 101.52 . . 0 "[ . 1 . 2]"
28 . 1 38 LEU C 1 39 ALA N 1 39 ALA CA 1 39 ALA C -140.00 -92.00 -111.41 -134.30 -86.89 5.11 4 1 "[ +. 1 . 2]"
29 . 1 39 ALA N 1 39 ALA CA 1 39 ALA C 1 40 LEU N 99.00 167.00 153.40 152.05 151.79 . . 0 "[ . 1 . 2]"
30 . 1 39 ALA C 1 40 LEU N 1 40 LEU CA 1 40 LEU C -117.00 -37.00 -62.55 -77.12 -56.10 . . 0 "[ . 1 . 2]"
31 . 1 40 LEU N 1 40 LEU CA 1 40 LEU C 1 41 THR N 99.00 147.00 128.66 119.65 139.09 . . 0 "[ . 1 . 2]"
32 . 1 40 LEU C 1 41 THR N 1 41 THR CA 1 41 THR C -162.00 -82.00 -132.76 -135.65 -138.55 . . 0 "[ . 1 . 2]"
33 . 1 41 THR N 1 41 THR CA 1 41 THR C 1 42 TYR N 101.00 141.00 132.49 127.99 146.44 5.44 16 1 "[ . 1 .+ 2]"
34 . 1 41 THR C 1 42 TYR N 1 42 TYR CA 1 42 TYR C -147.00 -64.00 -64.33 -111.13 -58.48 5.52 19 1 "[ . 1 . +2]"
35 . 1 42 TYR N 1 42 TYR CA 1 42 TYR C 1 43 PRO N 69.00 168.00 130.05 121.03 135.48 . . 0 "[ . 1 . 2]"
36 . 1 43 PRO C 1 44 GLY N 1 44 GLY CA 1 44 GLY C 39.00 99.00 99.72 93.88 108.75 9.75 10 3 "[ * + . -]"
37 . 1 44 GLY N 1 44 GLY CA 1 44 GLY C 1 45 ARG N -9.00 51.00 -8.43 -10.12 -11.10 3.16 19 0 "[ . 1 . 2]"
38 . 1 44 GLY C 1 45 ARG N 1 45 ARG CA 1 45 ARG C -168.00 -64.00 -153.73 -159.49 -146.27 . . 0 "[ . 1 . 2]"
39 . 1 45 ARG N 1 45 ARG CA 1 45 ARG C 1 46 GLN N 135.00 175.00 175.66 167.93 -174.06 10.94 20 4 "[ *.* 1 -. +]"
40 . 1 46 GLN C 1 47 ARG N 1 47 ARG CA 1 47 ARG C 42.00 82.00 53.81 48.18 59.45 . . 0 "[ . 1 . 2]"
41 . 1 47 ARG N 1 47 ARG CA 1 47 ARG C 1 48 THR N -13.00 71.00 36.74 34.46 33.84 . . 0 "[ . 1 . 2]"
42 . 1 47 ARG C 1 48 THR N 1 48 THR CA 1 48 THR C -151.00 -63.00 -135.84 -142.74 -129.29 . . 0 "[ . 1 . 2]"
43 . 1 48 THR N 1 48 THR CA 1 48 THR C 1 49 PRO N 115.00 155.00 145.00 134.10 154.39 . . 0 "[ . 1 . 2]"
44 . 1 49 PRO N 1 49 PRO CA 1 49 PRO C 1 50 VAL N 103.00 173.00 147.00 150.32 148.84 . . 0 "[ . 1 . 2]"
45 . 1 50 VAL C 1 51 THR N 1 51 THR CA 1 51 THR C -156.00 -96.00 -119.98 -118.98 -121.88 . . 0 "[ . 1 . 2]"
46 . 1 51 THR N 1 51 THR CA 1 51 THR C 1 52 VAL N 135.00 -173.00 169.34 167.70 167.06 . . 0 "[ . 1 . 2]"
47 . 1 51 THR C 1 52 VAL N 1 52 VAL CA 1 52 VAL C -160.00 -100.00 -131.08 -142.55 -121.22 . . 0 "[ . 1 . 2]"
48 . 1 52 VAL N 1 52 VAL CA 1 52 VAL C 1 53 SER N 140.00 180.00 141.77 148.29 146.39 11.45 18 3 "[ . 1 . -+*2]"
49 . 1 52 VAL C 1 53 SER N 1 53 SER CA 1 53 SER C -160.00 -68.00 -149.79 -148.57 -149.55 . . 0 "[ . 1 . 2]"
50 . 1 53 SER N 1 53 SER CA 1 53 SER C 1 54 PRO N 106.00 178.00 162.39 152.70 173.08 . . 0 "[ . 1 . 2]"
51 . 1 54 PRO N 1 54 PRO CA 1 54 PRO C 1 55 LEU N 111.00 171.00 139.10 124.59 167.34 . . 0 "[ . 1 . 2]"
52 . 1 54 PRO C 1 55 LEU N 1 55 LEU CA 1 55 LEU C -155.00 -39.00 -70.13 -69.69 -120.51 . . 0 "[ . 1 . 2]"
53 . 1 55 LEU N 1 55 LEU CA 1 55 LEU C 1 56 ASP N 111.00 151.00 126.95 119.30 133.51 . . 0 "[ . 1 . 2]"
54 . 1 58 SER C 1 59 SER N 1 59 SER CA 1 59 SER C -79.00 -39.00 -58.69 -59.17 -59.36 . . 0 "[ . 1 . 2]"
55 . 1 59 SER N 1 59 SER CA 1 59 SER C 1 60 GLU N -59.00 -19.00 -20.73 -25.26 -14.38 4.62 19 0 "[ . 1 . 2]"
56 . 1 59 SER C 1 60 GLU N 1 60 GLU CA 1 60 GLU C -97.00 -37.00 -87.20 -85.90 -89.81 0.40 10 0 "[ . 1 . 2]"
57 . 1 60 GLU N 1 60 GLU CA 1 60 GLU C 1 61 GLN N -47.00 13.00 -6.40 -20.62 5.72 . . 0 "[ . 1 . 2]"
58 . 1 60 GLU C 1 61 GLN N 1 61 GLN CA 1 61 GLN C -125.00 -70.00 -120.94 -111.99 -114.40 0.80 5 0 "[ . 1 . 2]"
59 . 1 61 GLN N 1 61 GLN CA 1 61 GLN C 1 62 ALA N -24.00 36.00 -12.48 -17.45 0.17 . . 0 "[ . 1 . 2]"
60 . 1 61 GLN C 1 62 ALA N 1 62 ALA CA 1 62 ALA C -131.00 -83.00 -85.32 -95.08 -105.71 1.77 14 0 "[ . 1 . 2]"
61 . 1 62 ALA N 1 62 ALA CA 1 62 ALA C 1 63 TRP N 98.00 170.00 142.79 136.94 150.12 . . 0 "[ . 1 . 2]"
62 . 1 62 ALA C 1 63 TRP N 1 63 TRP CA 1 63 TRP C -134.00 -84.00 -134.37 -134.98 -136.22 5.33 18 2 "[ . 1 - . + 2]"
63 . 1 63 TRP N 1 63 TRP CA 1 63 TRP C 1 64 ILE N 108.00 175.00 174.23 168.30 176.79 1.79 12 0 "[ . 1 . 2]"
64 . 1 63 TRP C 1 64 ILE N 1 64 ILE CA 1 64 ILE C -145.00 -85.00 -125.50 -125.48 -125.64 . . 0 "[ . 1 . 2]"
65 . 1 64 ILE N 1 64 ILE CA 1 64 ILE C 1 65 LEU N 91.00 155.00 153.22 148.25 155.38 0.38 1 0 "[ . 1 . 2]"
66 . 1 64 ILE C 1 65 LEU N 1 65 LEU CA 1 65 LEU C -133.00 -81.00 -120.99 -127.57 -110.45 . . 0 "[ . 1 . 2]"
67 . 1 65 LEU N 1 65 LEU CA 1 65 LEU C 1 66 ARG N 98.00 162.00 132.76 133.12 133.09 . . 0 "[ . 1 . 2]"
68 . 1 65 LEU C 1 66 ARG N 1 66 ARG CA 1 66 ARG C -168.00 -72.00 -137.08 -136.79 -137.46 . . 0 "[ . 1 . 2]"
69 . 1 66 ARG N 1 66 ARG CA 1 66 ARG C 1 67 SER N 117.00 169.00 131.32 121.24 139.52 . . 0 "[ . 1 . 2]"
70 . 1 66 ARG C 1 67 SER N 1 67 SER CA 1 67 SER C -113.00 -53.00 -65.31 -63.81 -64.36 . . 0 "[ . 1 . 2]"
71 . 1 67 SER N 1 67 SER CA 1 67 SER C 1 68 TYR N 89.00 149.00 139.94 55.32 149.27 33.68 15 2 "[ . 1 + -]"
72 . 1 68 TYR C 1 69 ASP N 1 69 ASP CA 1 69 ASP C -167.00 -55.00 -150.83 -156.27 -146.54 . . 0 "[ . 1 . 2]"
73 . 1 69 ASP N 1 69 ASP CA 1 69 ASP C 1 70 SER N 65.00 -179.00 144.59 98.06 -178.64 0.36 20 0 "[ . 1 . 2]"
74 . 1 70 SER C 1 71 ASN N 1 71 ASN CA 1 71 ASN C -95.00 -55.00 -79.75 -67.25 -69.36 12.92 10 5 "[ *. * + -*. 2]"
75 . 1 71 ASN N 1 71 ASN CA 1 71 ASN C 1 72 SER N -58.00 2.00 -17.23 -18.34 -20.42 . . 0 "[ . 1 . 2]"
76 . 1 71 ASN C 1 72 SER N 1 72 SER CA 1 72 SER C -127.00 -67.00 -122.56 -124.51 -125.21 1.33 6 0 "[ . 1 . 2]"
77 . 1 72 SER N 1 72 SER CA 1 72 SER C 1 73 ASN N -22.00 33.00 3.45 4.07 2.66 . . 0 "[ . 1 . 2]"
78 . 1 72 SER C 1 73 ASN N 1 73 ASN CA 1 73 ASN C 36.00 88.00 50.64 47.99 54.53 . . 0 "[ . 1 . 2]"
79 . 1 73 ASN N 1 73 ASN CA 1 73 ASN C 1 74 THR N 14.00 70.00 38.32 30.56 45.08 . . 0 "[ . 1 . 2]"
80 . 1 73 ASN C 1 74 THR N 1 74 THR CA 1 74 THR C -144.00 -88.00 -104.71 -106.67 -107.34 . . 0 "[ . 1 . 2]"
81 . 1 74 THR N 1 74 THR CA 1 74 THR C 1 75 TRP N 125.00 177.00 143.29 137.52 147.19 . . 0 "[ . 1 . 2]"
82 . 1 74 THR C 1 75 TRP N 1 75 TRP CA 1 75 TRP C -178.00 -74.00 -140.88 -145.41 -136.04 . . 0 "[ . 1 . 2]"
83 . 1 75 TRP N 1 75 TRP CA 1 75 TRP C 1 76 THR N 122.00 -170.00 167.28 155.86 173.26 . . 0 "[ . 1 . 2]"
84 . 1 75 TRP C 1 76 THR N 1 76 THR CA 1 76 THR C -168.00 -100.00 -112.94 -113.44 -117.46 8.41 6 1 "[ .+ 1 . 2]"
85 . 1 76 THR N 1 76 THR CA 1 76 THR C 1 77 ILE N 123.00 -177.00 152.06 154.10 153.31 . . 0 "[ . 1 . 2]"
86 . 1 76 THR C 1 77 ILE N 1 77 ILE CA 1 77 ILE C -146.00 -86.00 -135.40 -137.98 -129.99 . . 0 "[ . 1 . 2]"
87 . 1 77 ILE N 1 77 ILE CA 1 77 ILE C 1 78 SER N 103.00 151.00 130.40 125.81 133.16 . . 0 "[ . 1 . 2]"
88 . 1 77 ILE C 1 78 SER N 1 78 SER CA 1 78 SER C -140.00 -62.00 -141.65 -140.62 -140.82 8.57 14 3 "[ . - +.* 2]"
89 . 1 78 SER N 1 78 SER CA 1 78 SER C 1 79 PRO N 109.00 169.00 149.03 140.32 154.64 . . 0 "[ . 1 . 2]"
90 . 1 79 PRO C 1 80 VAL N 1 80 VAL CA 1 80 VAL C -78.00 -38.00 -65.26 -68.37 -62.15 . . 0 "[ . 1 . 2]"
91 . 1 80 VAL N 1 80 VAL CA 1 80 VAL C 1 81 GLY N -53.00 -13.00 -27.46 -31.88 -22.64 . . 0 "[ . 1 . 2]"
92 . 1 80 VAL C 1 81 GLY N 1 81 GLY CA 1 81 GLY C -110.00 -62.00 -75.66 -82.63 -84.97 . . 0 "[ . 1 . 2]"
93 . 1 81 GLY N 1 81 GLY CA 1 81 GLY C 1 82 SER N -52.00 24.00 -21.92 -29.78 -10.21 . . 0 "[ . 1 . 2]"
94 . 1 81 GLY C 1 82 SER N 1 82 SER CA 1 82 SER C -157.00 -53.00 -146.30 -153.76 -140.32 . . 0 "[ . 1 . 2]"
95 . 1 82 SER N 1 82 SER CA 1 82 SER C 1 83 PRO N 60.00 150.00 61.50 59.69 59.18 4.11 1 0 "[ . 1 . 2]"
96 . 1 83 PRO N 1 83 PRO CA 1 83 PRO C 1 84 ASN N -54.00 6.00 -10.18 -18.54 -1.81 . . 0 "[ . 1 . 2]"
97 . 1 83 PRO C 1 84 ASN N 1 84 ASN CA 1 84 ASN C -116.00 -68.00 -66.90 -70.78 -61.39 6.61 3 1 "[ + . 1 . 2]"
98 . 1 84 ASN N 1 84 ASN CA 1 84 ASN C 1 85 SER N -34.00 30.00 -2.93 5.31 2.79 . . 0 "[ . 1 . 2]"
99 . 1 84 ASN C 1 85 SER N 1 85 SER CA 1 85 SER C -160.00 -20.00 -142.34 -129.33 -133.80 . . 0 "[ . 1 . 2]"
100 . 1 85 SER N 1 85 SER CA 1 85 SER C 1 86 GLN N 93.00 -167.00 168.01 158.19 176.32 . . 0 "[ . 1 . 2]"
101 . 1 85 SER C 1 86 GLN N 1 86 GLN CA 1 86 GLN C -169.00 -101.00 -145.01 -156.34 -137.07 . . 0 "[ . 1 . 2]"
102 . 1 86 GLN N 1 86 GLN CA 1 86 GLN C 1 87 ILE N 139.00 179.00 159.67 143.80 169.01 . . 0 "[ . 1 . 2]"
103 . 1 86 GLN C 1 87 ILE N 1 87 ILE CA 1 87 ILE C -138.00 -42.00 -73.97 -79.89 -66.13 . . 0 "[ . 1 . 2]"
104 . 1 87 ILE N 1 87 ILE CA 1 87 ILE C 1 88 GLY N 108.00 148.00 130.46 125.70 135.22 . . 0 "[ . 1 . 2]"
105 . 1 92 GLY C 1 93 ASN N 1 93 ASN CA 1 93 ASN C 39.00 79.00 54.88 50.84 59.10 . . 0 "[ . 1 . 2]"
106 . 1 93 ASN N 1 93 ASN CA 1 93 ASN C 1 94 VAL N 15.00 59.00 36.19 35.46 30.27 . . 0 "[ . 1 . 2]"
107 . 1 93 ASN C 1 94 VAL N 1 94 VAL CA 1 94 VAL C -161.00 -89.00 -139.77 -139.63 -139.91 . . 0 "[ . 1 . 2]"
108 . 1 94 VAL N 1 94 VAL CA 1 94 VAL C 1 95 PRO N 99.00 -173.00 147.03 147.81 143.95 . . 0 "[ . 1 . 2]"
109 . 1 95 PRO N 1 95 PRO CA 1 95 PRO C 1 96 VAL N 117.00 177.00 146.83 137.77 157.72 . . 0 "[ . 1 . 2]"
110 . 1 95 PRO C 1 96 VAL N 1 96 VAL CA 1 96 VAL C -163.00 -87.00 -135.94 -139.77 -132.96 . . 0 "[ . 1 . 2]"
111 . 1 96 VAL N 1 96 VAL CA 1 96 VAL C 1 97 VAL N 133.00 -179.00 156.83 137.80 -178.93 0.07 7 0 "[ . 1 . 2]"
112 . 1 96 VAL C 1 97 VAL N 1 97 VAL CA 1 97 VAL C -156.00 -60.00 -89.72 -90.31 -116.27 . . 0 "[ . 1 . 2]"
113 . 1 97 VAL N 1 97 VAL CA 1 97 VAL C 1 98 LEU N 90.00 154.00 126.01 111.69 131.29 . . 0 "[ . 1 . 2]"
114 . 1 97 VAL C 1 98 LEU N 1 98 LEU CA 1 98 LEU C -163.00 -63.00 -141.91 -144.01 -148.29 . . 0 "[ . 1 . 2]"
115 . 1 98 LEU N 1 98 LEU CA 1 98 LEU C 1 99 PRO N 86.00 166.00 156.00 157.19 148.28 0.23 20 0 "[ . 1 . 2]"
116 . 1 99 PRO N 1 99 PRO CA 1 99 PRO C 1 100 PRO N 112.00 172.00 155.23 152.67 151.32 . . 0 "[ . 1 . 2]"
117 . 1 104 VAL C 1 105 TRP N 1 105 TRP CA 1 105 TRP C -168.00 -84.00 -139.20 -138.38 -139.43 . . 0 "[ . 1 . 2]"
118 . 1 105 TRP N 1 105 TRP CA 1 105 TRP C 1 106 THR N 105.00 157.00 151.67 141.26 163.41 6.41 5 1 "[ + 1 . 2]"
119 . 1 106 THR C 1 107 LEU N 1 107 LEU CA 1 107 LEU C -129.00 -69.00 -115.29 -112.18 -115.51 . . 0 "[ . 1 . 2]"
120 . 1 107 LEU N 1 107 LEU CA 1 107 LEU C 1 108 THR N 85.00 145.00 110.46 71.18 145.18 13.82 20 7 "[ * *. 1 ** .-* +]"
121 . 1 107 LEU C 1 108 THR N 1 108 THR CA 1 108 THR C -151.00 -67.00 -114.24 -82.16 -116.28 . . 0 "[ . 1 . 2]"
122 . 1 108 THR N 1 108 THR CA 1 108 THR C 1 109 LEU N 106.00 146.00 127.24 100.71 142.21 5.29 17 1 "[ . 1 . + 2]"
123 . 1 108 THR C 1 109 LEU N 1 109 LEU CA 1 109 LEU C -104.00 -64.00 -88.80 -91.03 -94.04 13.30 11 3 "[ . - 1+ . * 2]"
124 . 1 109 LEU N 1 109 LEU CA 1 109 LEU C 1 110 THR N 76.00 156.00 146.55 147.16 144.58 2.04 9 0 "[ . 1 . 2]"
125 . 1 109 LEU C 1 110 THR N 1 110 THR CA 1 110 THR C -140.00 -71.00 -133.34 -134.37 -135.29 0.45 18 0 "[ . 1 . 2]"
126 . 1 110 THR N 1 110 THR CA 1 110 THR C 1 111 SER N 141.00 -159.00 176.12 174.61 173.45 . . 0 "[ . 1 . 2]"
127 . 1 110 THR C 1 111 SER N 1 111 SER CA 1 111 SER C -96.00 -36.00 -60.43 -63.34 -57.34 . . 0 "[ . 1 . 2]"
128 . 1 111 SER N 1 111 SER CA 1 111 SER C 1 112 GLY N -54.00 7.00 -6.65 -6.47 -6.70 . . 0 "[ . 1 . 2]"
129 . 1 113 GLY C 1 114 TYR N 1 114 TYR CA 1 114 TYR C -116.00 -46.00 -110.63 -127.24 -128.15 17.71 9 10 "[****. *+1 -.** *2]"
130 . 1 114 TYR N 1 114 TYR CA 1 114 TYR C 1 115 ASN N 106.00 166.00 162.70 159.34 158.43 0.04 12 0 "[ . 1 . 2]"
131 . 1 114 TYR C 1 115 ASN N 1 115 ASN CA 1 115 ASN C -142.00 -82.00 -134.87 -135.26 -135.27 . . 0 "[ . 1 . 2]"
132 . 1 115 ASN N 1 115 ASN CA 1 115 ASN C 1 116 ILE N 91.00 155.00 156.07 150.95 159.43 4.43 12 0 "[ . 1 . 2]"
133 . 1 115 ASN C 1 116 ILE N 1 116 ILE CA 1 116 ILE C -135.00 -71.00 -134.99 -133.59 -134.91 2.75 1 0 "[ . 1 . 2]"
134 . 1 116 ILE N 1 116 ILE CA 1 116 ILE C 1 117 GLN N 100.00 160.00 116.67 104.58 126.83 . . 0 "[ . 1 . 2]"
135 . 1 116 ILE C 1 117 GLN N 1 117 GLN CA 1 117 GLN C -160.00 -100.00 -136.36 -134.57 -135.45 . . 0 "[ . 1 . 2]"
136 . 1 117 GLN N 1 117 GLN CA 1 117 GLN C 1 118 ASP N 129.00 -171.00 164.36 154.88 -178.23 . . 0 "[ . 1 . 2]"
137 . 1 117 GLN C 1 118 ASP N 1 118 ASP CA 1 118 ASP C -120.00 -48.00 -71.50 -66.48 -70.48 . . 0 "[ . 1 . 2]"
138 . 1 118 ASP N 1 118 ASP CA 1 118 ASP C 1 119 GLY N 95.00 165.00 166.79 166.03 165.89 13.87 5 5 "[ + - 1 * . * *]"
139 . 1 119 GLY C 1 120 LYS N 1 120 LYS CA 1 120 LYS C -131.00 -71.00 -108.13 -93.44 -104.54 . . 0 "[ . 1 . 2]"
140 . 1 120 LYS N 1 120 LYS CA 1 120 LYS C 1 121 ARG N -19.00 41.00 -6.19 -24.81 6.12 5.81 5 1 "[ + 1 . 2]"
141 . 1 120 LYS C 1 121 ARG N 1 121 ARG CA 1 121 ARG C 27.00 87.00 55.08 56.06 54.96 . . 0 "[ . 1 . 2]"
142 . 1 121 ARG N 1 121 ARG CA 1 121 ARG C 1 122 THR N 22.00 62.00 23.88 6.15 66.62 15.85 18 4 "[ - . * 1 . + *]"
143 . 1 122 THR C 1 123 VAL N 1 123 VAL CA 1 123 VAL C -168.00 -96.00 -144.74 -147.93 -140.09 . . 0 "[ . 1 . 2]"
144 . 1 123 VAL N 1 123 VAL CA 1 123 VAL C 1 124 SER N 130.00 178.00 172.96 160.23 178.45 0.45 13 0 "[ . 1 . 2]"
145 . 1 123 VAL C 1 124 SER N 1 124 SER CA 1 124 SER C -169.00 -113.00 -142.91 -144.75 -144.90 . . 0 "[ . 1 . 2]"
146 . 1 124 SER N 1 124 SER CA 1 124 SER C 1 125 TRP N 113.00 173.00 152.88 155.34 154.25 . . 0 "[ . 1 . 2]"
147 . 1 124 SER C 1 125 TRP N 1 125 TRP CA 1 125 TRP C -147.00 -70.00 -70.93 -75.87 -69.05 0.95 14 0 "[ . 1 . 2]"
148 . 1 125 TRP N 1 125 TRP CA 1 125 TRP C 1 126 SER N 95.00 157.00 134.88 130.62 128.50 . . 0 "[ . 1 . 2]"
149 . 1 126 SER C 1 127 LEU N 1 127 LEU CA 1 127 LEU C -174.00 -114.00 -124.17 -120.27 -124.58 3.15 2 0 "[ . 1 . 2]"
150 . 1 127 LEU N 1 127 LEU CA 1 127 LEU C 1 128 ASN N 119.00 179.00 168.93 174.50 174.36 . . 0 "[ . 1 . 2]"
151 . 1 128 ASN C 1 129 ASN N 1 129 ASN CA 1 129 ASN C -128.00 -68.00 -125.42 -144.63 -113.42 16.63 18 3 "[ . * 1 .- + 2]"
152 . 1 129 ASN N 1 129 ASN CA 1 129 ASN C 1 130 ALA N -37.00 23.00 -13.87 -8.59 -10.44 . . 0 "[ . 1 . 2]"
153 . 1 129 ASN C 1 130 ALA N 1 130 ALA CA 1 130 ALA C 50.00 98.00 53.08 49.48 58.53 0.52 2 0 "[ . 1 . 2]"
154 . 1 130 ALA N 1 130 ALA CA 1 130 ALA C 1 131 THR N -22.00 58.00 39.51 28.50 48.21 . . 0 "[ . 1 . 2]"
155 . 1 130 ALA C 1 131 THR N 1 131 THR CA 1 131 THR C -165.00 -49.00 -134.13 -147.68 -89.41 . . 0 "[ . 1 . 2]"
156 . 1 131 THR N 1 131 THR CA 1 131 THR C 1 132 ALA N 140.00 180.00 165.09 152.07 178.07 . . 0 "[ . 1 . 2]"
157 . 1 132 ALA C 1 133 GLY N 1 133 GLY CA 1 133 GLY C 65.00 121.00 84.58 88.94 83.97 . . 0 "[ . 1 . 2]"
158 . 1 133 GLY N 1 133 GLY CA 1 133 GLY C 1 134 GLU N -35.00 9.00 -1.45 -8.32 -8.93 0.60 10 0 "[ . 1 . 2]"
159 . 1 133 GLY C 1 134 GLU N 1 134 GLU CA 1 134 GLU C -92.00 -52.00 -72.46 -111.99 -58.35 19.99 14 2 "[ . 1- +. 2]"
160 . 1 134 GLU N 1 134 GLU CA 1 134 GLU C 1 135 GLU N 88.00 -176.00 151.69 151.12 144.91 . . 0 "[ . 1 . 2]"
161 . 1 137 SER C 1 138 ILE N 1 138 ILE CA 1 138 ILE C -144.00 -52.00 -135.81 -132.79 -134.37 . . 0 "[ . 1 . 2]"
162 . 1 138 ILE N 1 138 ILE CA 1 138 ILE C 1 139 GLY N 89.00 169.00 133.71 122.49 140.80 . . 0 "[ . 1 . 2]"
163 . 1 142 ALA C 1 143 THR N 1 143 THR CA 1 143 THR C -78.00 -38.00 -77.37 -50.03 -54.93 35.50 9 10 "[ .**-+* * * * **]"
164 . 1 143 THR N 1 143 THR CA 1 143 THR C 1 144 PHE N -64.00 -8.00 -29.60 -40.01 -21.95 . . 0 "[ . 1 . 2]"
165 . 1 144 PHE C 1 145 SER N 1 145 SER CA 1 145 SER C -130.00 -48.00 -120.34 -72.73 -128.15 15.16 20 7 "[* * . *1 * * - +]"
166 . 1 145 SER N 1 145 SER CA 1 145 SER C 1 146 GLY N -39.00 9.00 5.20 -5.99 9.87 0.87 10 0 "[ . 1 . 2]"
167 . 1 146 GLY C 1 147 ARG N 1 147 ARG CA 1 147 ARG C -154.00 -86.00 -130.49 -135.91 -137.02 . . 0 "[ . 1 . 2]"
168 . 1 147 ARG N 1 147 ARG CA 1 147 ARG C 1 148 TRP N 120.00 176.00 149.98 143.16 159.35 . . 0 "[ . 1 . 2]"
169 . 1 148 TRP C 1 149 VAL N 1 149 VAL CA 1 149 VAL C -143.00 -73.00 -141.18 -143.44 -136.38 0.44 20 0 "[ . 1 . 2]"
170 . 1 149 VAL N 1 149 VAL CA 1 149 VAL C 1 150 ILE N 93.00 153.00 144.99 147.81 146.75 . . 0 "[ . 1 . 2]"
171 . 1 149 VAL C 1 150 ILE N 1 150 ILE CA 1 150 ILE C -149.00 -81.00 -133.99 -141.51 -129.70 . . 0 "[ . 1 . 2]"
172 . 1 150 ILE N 1 150 ILE CA 1 150 ILE C 1 151 GLU N 105.00 149.00 140.69 142.09 141.69 . . 0 "[ . 1 . 2]"
173 . 1 150 ILE C 1 151 GLU N 1 151 GLU CA 1 151 GLU C -151.00 -95.00 -143.35 -150.79 -139.78 . . 0 "[ . 1 . 2]"
174 . 1 151 GLU N 1 151 GLU CA 1 151 GLU C 1 152 LYS N 112.00 152.00 148.23 149.33 148.12 1.19 9 0 "[ . 1 . 2]"
175 . 1 151 GLU C 1 152 LYS N 1 152 LYS CA 1 152 LYS C -145.00 -33.00 -88.54 -96.72 -82.77 . . 0 "[ . 1 . 2]"
176 . 1 152 LYS N 1 152 LYS CA 1 152 LYS C 1 153 VAL N 109.00 153.00 142.72 144.86 144.51 . . 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 1
_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 . 1 2 GLY CA 1 2 GLY N 1 1 MET C 1 1 MET CA 170.00 -170.00 178.83 175.23 -178.05 . . 0 "[ . 1 . 2]"
stop_
save_
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