NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
492834 |
2kcw   |
16098 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2kcw
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 151
_TA_constraint_stats_list.Viol_count 129
_TA_constraint_stats_list.Viol_total 3992.24
_TA_constraint_stats_list.Viol_max 7.72
_TA_constraint_stats_list.Viol_rms 0.47
_TA_constraint_stats_list.Viol_average_all_restraints 0.06
_TA_constraint_stats_list.Viol_average_violations_only 1.47
_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 2 VAL C 1 3 ILE N 1 3 ILE CA 1 3 ILE C -141.00 -81.00 -134.17 -128.46 -130.95 . . 0 "[ . 1 . 2 ]"
2 . 1 3 ILE N 1 3 ILE CA 1 3 ILE C 1 4 SER N 107.00 167.00 144.52 144.16 141.84 . . 0 "[ . 1 . 2 ]"
3 . 1 3 ILE C 1 4 SER N 1 4 SER CA 1 4 SER C -157.00 -97.00 -140.96 -144.15 -135.58 . . 0 "[ . 1 . 2 ]"
4 . 1 4 SER N 1 4 SER CA 1 4 SER C 1 5 ILE N 107.00 167.00 165.08 167.14 166.17 0.59 2 0 "[ . 1 . 2 ]"
5 . 1 4 SER C 1 5 ILE N 1 5 ILE CA 1 5 ILE C -141.00 -81.00 -124.36 -121.67 -123.08 . . 0 "[ . 1 . 2 ]"
6 . 1 5 ILE N 1 5 ILE CA 1 5 ILE C 1 6 ARG N 110.00 170.00 142.87 142.65 142.46 . . 0 "[ . 1 . 2 ]"
7 . 1 8 SER C 1 9 ARG N 1 9 ARG CA 1 9 ARG C -130.00 -70.00 -100.67 -89.16 -97.66 2.06 20 0 "[ . 1 . 2 ]"
8 . 1 9 ARG N 1 9 ARG CA 1 9 ARG C 1 10 HIS N 132.00 -168.00 154.99 175.85 164.09 0.67 11 0 "[ . 1 . 2 ]"
9 . 1 9 ARG C 1 10 HIS N 1 10 HIS CA 1 10 HIS C -91.00 -31.00 -66.11 -82.35 -55.72 . . 0 "[ . 1 . 2 ]"
10 . 1 10 HIS N 1 10 HIS CA 1 10 HIS C 1 11 GLU N -60.00 0.00 -43.56 -49.06 -51.76 . . 0 "[ . 1 . 2 ]"
11 . 1 12 GLU C 1 13 GLY N 1 13 GLY CA 1 13 GLY C -90.00 -30.00 -51.45 -51.53 -51.90 . . 0 "[ . 1 . 2 ]"
12 . 1 13 GLY N 1 13 GLY CA 1 13 GLY C 1 14 GLU N -71.00 -11.00 -39.35 -38.84 -39.14 . . 0 "[ . 1 . 2 ]"
13 . 1 13 GLY C 1 14 GLU N 1 14 GLU CA 1 14 GLU C -98.00 -38.00 -66.02 -72.52 -60.51 . . 0 "[ . 1 . 2 ]"
14 . 1 14 GLU N 1 14 GLU CA 1 14 GLU C 1 15 GLU N -69.00 -9.00 -28.22 -34.04 -18.75 . . 0 "[ . 1 . 2 ]"
15 . 1 14 GLU C 1 15 GLU N 1 15 GLU CA 1 15 GLU C -95.00 -35.00 -68.53 -72.30 -65.33 . . 0 "[ . 1 . 2 ]"
16 . 1 15 GLU N 1 15 GLU CA 1 15 GLU C 1 16 LEU N -73.00 -13.00 -32.22 -32.00 -32.52 . . 0 "[ . 1 . 2 ]"
17 . 1 15 GLU C 1 16 LEU N 1 16 LEU CA 1 16 LEU C -95.00 -35.00 -74.47 -77.46 -72.15 . . 0 "[ . 1 . 2 ]"
18 . 1 16 LEU N 1 16 LEU CA 1 16 LEU C 1 17 VAL N -70.00 -10.00 -39.11 -40.12 -37.36 . . 0 "[ . 1 . 2 ]"
19 . 1 16 LEU C 1 17 VAL N 1 17 VAL CA 1 17 VAL C -100.00 -40.00 -57.33 -56.57 -56.83 . . 0 "[ . 1 . 2 ]"
20 . 1 17 VAL N 1 17 VAL CA 1 17 VAL C 1 18 ALA N -69.00 -9.00 -46.00 -45.64 -45.93 . . 0 "[ . 1 . 2 ]"
21 . 1 17 VAL C 1 18 ALA N 1 18 ALA CA 1 18 ALA C -94.00 -34.00 -62.10 -64.30 -60.34 . . 0 "[ . 1 . 2 ]"
22 . 1 18 ALA N 1 18 ALA CA 1 18 ALA C 1 19 ILE N -68.00 -8.00 -43.01 -44.76 -45.29 . . 0 "[ . 1 . 2 ]"
23 . 1 18 ALA C 1 19 ILE N 1 19 ILE CA 1 19 ILE C -96.00 -36.00 -61.14 -65.41 -57.35 . . 0 "[ . 1 . 2 ]"
24 . 1 19 ILE N 1 19 ILE CA 1 19 ILE C 1 20 TRP N -70.00 -10.00 -50.31 -48.94 -49.37 . . 0 "[ . 1 . 2 ]"
25 . 1 19 ILE C 1 20 TRP N 1 20 TRP CA 1 20 TRP C -98.00 -38.00 -53.93 -60.09 -51.31 . . 0 "[ . 1 . 2 ]"
26 . 1 20 TRP N 1 20 TRP CA 1 20 TRP C 1 21 CYS N -68.00 -8.00 -47.65 -45.72 -46.89 . . 0 "[ . 1 . 2 ]"
27 . 1 20 TRP C 1 21 CYS N 1 21 CYS CA 1 21 CYS C -89.00 -29.00 -59.39 -61.51 -53.46 . . 0 "[ . 1 . 2 ]"
28 . 1 21 CYS N 1 21 CYS CA 1 21 CYS C 1 22 ARG N -73.00 -13.00 -47.48 -44.63 -47.32 . . 0 "[ . 1 . 2 ]"
29 . 1 21 CYS C 1 22 ARG N 1 22 ARG CA 1 22 ARG C -91.00 -31.00 -68.26 -64.40 -66.23 . . 0 "[ . 1 . 2 ]"
30 . 1 22 ARG N 1 22 ARG CA 1 22 ARG C 1 23 SER N -70.00 -10.00 -33.83 -43.23 -25.19 . . 0 "[ . 1 . 2 ]"
31 . 1 22 ARG C 1 23 SER N 1 23 SER CA 1 23 SER C -97.00 -37.00 -63.56 -59.60 -60.17 . . 0 "[ . 1 . 2 ]"
32 . 1 23 SER N 1 23 SER CA 1 23 SER C 1 24 VAL N -68.00 -8.00 -39.14 -47.61 -27.10 . . 0 "[ . 1 . 2 ]"
33 . 1 23 SER C 1 24 VAL N 1 24 VAL CA 1 24 VAL C -99.00 -39.00 -69.47 -75.99 -62.39 . . 0 "[ . 1 . 2 ]"
34 . 1 24 VAL N 1 24 VAL CA 1 24 VAL C 1 25 ASP N -71.00 -11.00 -45.28 -48.48 -42.54 . . 0 "[ . 1 . 2 ]"
35 . 1 28 HIS C 1 29 ASP N 1 29 ASP CA 1 29 ASP C -102.00 -42.00 -59.96 -64.48 -54.52 . . 0 "[ . 1 . 2 ]"
36 . 1 32 SER C 1 33 ALA N 1 33 ALA CA 1 33 ALA C -93.00 -33.00 -57.10 -55.32 -56.35 . . 0 "[ . 1 . 2 ]"
37 . 1 33 ALA N 1 33 ALA CA 1 33 ALA C 1 34 GLU N -64.00 -4.00 -35.22 -38.42 -32.38 . . 0 "[ . 1 . 2 ]"
38 . 1 37 THR C 1 38 GLU N 1 38 GLU CA 1 38 GLU C -93.00 -33.00 -66.99 -68.14 -69.34 . . 0 "[ . 1 . 2 ]"
39 . 1 38 GLU N 1 38 GLU CA 1 38 GLU C 1 39 LEU N -70.00 -10.00 -37.64 -42.39 -34.84 . . 0 "[ . 1 . 2 ]"
40 . 1 38 GLU C 1 39 LEU N 1 39 LEU CA 1 39 LEU C -95.00 -35.00 -63.24 -66.11 -61.41 . . 0 "[ . 1 . 2 ]"
41 . 1 39 LEU N 1 39 LEU CA 1 39 LEU C 1 40 GLU N -71.00 -11.00 -51.47 -54.50 -48.29 . . 0 "[ . 1 . 2 ]"
42 . 1 39 LEU C 1 40 GLU N 1 40 GLU CA 1 40 GLU C -97.00 -37.00 -57.16 -57.78 -58.48 . . 0 "[ . 1 . 2 ]"
43 . 1 40 GLU N 1 40 GLU CA 1 40 GLU C 1 41 ASP N -74.00 -14.00 -39.37 -38.22 -38.53 . . 0 "[ . 1 . 2 ]"
44 . 1 40 GLU C 1 41 ASP N 1 41 ASP CA 1 41 ASP C -91.00 -31.00 -63.85 -68.90 -59.85 . . 0 "[ . 1 . 2 ]"
45 . 1 41 ASP N 1 41 ASP CA 1 41 ASP C 1 42 LEU N -69.00 -9.00 -47.79 -49.89 -51.07 . . 0 "[ . 1 . 2 ]"
46 . 1 41 ASP C 1 42 LEU N 1 42 LEU CA 1 42 LEU C -97.00 -37.00 -70.45 -72.58 -68.55 . . 0 "[ . 1 . 2 ]"
47 . 1 42 LEU N 1 42 LEU CA 1 42 LEU C 1 43 VAL N -72.00 -12.00 -37.19 -36.80 -37.05 . . 0 "[ . 1 . 2 ]"
48 . 1 42 LEU C 1 43 VAL N 1 43 VAL CA 1 43 VAL C -96.00 -36.00 -59.17 -61.97 -56.80 . . 0 "[ . 1 . 2 ]"
49 . 1 43 VAL N 1 43 VAL CA 1 43 VAL C 1 44 ARG N -73.00 -13.00 -47.57 -49.41 -44.43 . . 0 "[ . 1 . 2 ]"
50 . 1 43 VAL C 1 44 ARG N 1 44 ARG CA 1 44 ARG C -94.00 -34.00 -66.99 -72.34 -57.39 . . 0 "[ . 1 . 2 ]"
51 . 1 44 ARG N 1 44 ARG CA 1 44 ARG C 1 45 SER N -67.00 -7.00 -15.23 -12.10 -18.04 . . 0 "[ . 1 . 2 ]"
52 . 1 49 GLU C 1 50 ALA N 1 50 ALA CA 1 50 ALA C -112.00 -52.00 -65.71 -66.54 -67.83 . . 0 "[ . 1 . 2 ]"
53 . 1 50 ALA N 1 50 ALA CA 1 50 ALA C 1 51 PRO N 110.00 170.00 149.81 151.54 150.55 . . 0 "[ . 1 . 2 ]"
54 . 1 52 LEU C 1 53 TRP N 1 53 TRP CA 1 53 TRP C -135.00 -75.00 -122.93 -137.37 -101.06 2.37 3 0 "[ . 1 . 2 ]"
55 . 1 53 TRP N 1 53 TRP CA 1 53 TRP C 1 54 VAL N 110.00 170.00 136.59 144.35 142.45 0.87 15 0 "[ . 1 . 2 ]"
56 . 1 53 TRP C 1 54 VAL N 1 54 VAL CA 1 54 VAL C -149.00 -89.00 -117.02 -131.20 -90.04 . . 0 "[ . 1 . 2 ]"
57 . 1 54 VAL N 1 54 VAL CA 1 54 VAL C 1 55 ALA N 110.00 170.00 139.33 136.70 135.57 . . 0 "[ . 1 . 2 ]"
58 . 1 54 VAL C 1 55 ALA N 1 55 ALA CA 1 55 ALA C -153.00 -83.00 -82.34 -85.33 -75.28 7.72 1 1 "[+ . 1 . 2 ]"
59 . 1 55 ALA N 1 55 ALA CA 1 55 ALA C 1 56 VAL N 104.00 164.00 133.03 129.23 137.83 . . 0 "[ . 1 . 2 ]"
60 . 1 55 ALA C 1 56 VAL N 1 56 VAL CA 1 56 VAL C -153.00 -93.00 -127.04 -126.86 -127.40 . . 0 "[ . 1 . 2 ]"
61 . 1 56 VAL N 1 56 VAL CA 1 56 VAL C 1 57 ASN N 121.00 -179.00 142.69 140.89 140.65 . . 0 "[ . 1 . 2 ]"
62 . 1 56 VAL C 1 57 ASN N 1 57 ASN CA 1 57 ASN C -133.00 -73.00 -82.49 -77.04 -79.22 . . 0 "[ . 1 . 2 ]"
63 . 1 57 ASN N 1 57 ASN CA 1 57 ASN C 1 58 GLU N 128.00 -172.00 -176.54 178.74 -171.25 0.75 16 0 "[ . 1 . 2 ]"
64 . 1 57 ASN C 1 58 GLU N 1 58 GLU CA 1 58 GLU C -95.00 -35.00 -54.67 -62.39 -48.05 . . 0 "[ . 1 . 2 ]"
65 . 1 58 GLU N 1 58 GLU CA 1 58 GLU C 1 59 ARG N -49.00 11.00 -20.38 -15.56 -17.86 0.04 14 0 "[ . 1 . 2 ]"
66 . 1 58 GLU C 1 59 ARG N 1 59 ARG CA 1 59 ARG C -128.20 -68.20 -86.16 -87.74 -88.36 . . 0 "[ . 1 . 2 ]"
67 . 1 59 ARG N 1 59 ARG CA 1 59 ARG C 1 60 ASP N -25.00 35.00 1.63 -5.19 10.20 . . 0 "[ . 1 . 2 ]"
68 . 1 60 ASP C 1 61 GLN N 1 61 GLN CA 1 61 GLN C -144.20 -84.20 -129.14 -117.79 -123.41 . . 0 "[ . 1 . 2 ]"
69 . 1 61 GLN N 1 61 GLN CA 1 61 GLN C 1 62 PRO N 105.60 165.60 125.96 132.40 129.19 . . 0 "[ . 1 . 2 ]"
70 . 1 64 GLY C 1 65 PHE N 1 65 PHE CA 1 65 PHE C -166.30 -106.30 -145.08 -152.22 -139.14 . . 0 "[ . 1 . 2 ]"
71 . 1 65 PHE N 1 65 PHE CA 1 65 PHE C 1 66 MET N 121.30 -178.70 159.33 153.06 161.96 . . 0 "[ . 1 . 2 ]"
72 . 1 65 PHE C 1 66 MET N 1 66 MET CA 1 66 MET C -151.10 -91.00 -139.71 -141.75 -147.31 . . 0 "[ . 1 . 2 ]"
73 . 1 66 MET N 1 66 MET CA 1 66 MET C 1 67 LEU N 104.10 164.10 142.10 152.47 141.25 . . 0 "[ . 1 . 2 ]"
74 . 1 66 MET C 1 67 LEU N 1 67 LEU CA 1 67 LEU C -155.70 -95.70 -114.26 -124.15 -94.85 0.85 3 0 "[ . 1 . 2 ]"
75 . 1 67 LEU N 1 67 LEU CA 1 67 LEU C 1 68 LEU N 90.20 150.20 121.85 113.92 130.38 . . 0 "[ . 1 . 2 ]"
76 . 1 67 LEU C 1 68 LEU N 1 68 LEU CA 1 68 LEU C -146.20 -86.20 -144.82 -149.90 -141.17 3.70 3 0 "[ . 1 . 2 ]"
77 . 1 68 LEU N 1 68 LEU CA 1 68 LEU C 1 69 SER N 100.60 160.60 134.98 137.41 135.07 . . 0 "[ . 1 . 2 ]"
78 . 1 69 SER N 1 69 SER CA 1 69 SER C 1 70 GLY N 95.60 155.60 154.81 150.70 160.20 4.60 1 0 "[ . 1 . 2 ]"
79 . 1 71 GLN C 1 72 HIS N 1 72 HIS CA 1 72 HIS C -152.60 -92.60 -122.26 -114.74 -122.58 . . 0 "[ . 1 . 2 ]"
80 . 1 72 HIS N 1 72 HIS CA 1 72 HIS C 1 73 MET N 100.60 160.60 110.94 106.21 104.80 . . 0 "[ . 1 . 2 ]"
81 . 1 72 HIS C 1 73 MET N 1 73 MET CA 1 73 MET C -146.20 -86.20 -84.28 -80.04 -80.89 7.04 2 5 "[-+ . 1 * . * *2 ]"
82 . 1 73 MET N 1 73 MET CA 1 73 MET C 1 74 ASP N 82.50 152.50 87.50 80.84 97.41 1.66 3 0 "[ . 1 . 2 ]"
83 . 1 76 LEU N 1 76 LEU CA 1 76 LEU C 1 77 PHE N 91.30 151.30 118.20 119.37 118.25 . . 0 "[ . 1 . 2 ]"
84 . 1 76 LEU C 1 77 PHE N 1 77 PHE CA 1 77 PHE C -147.90 -87.90 -144.79 -147.17 -140.93 . . 0 "[ . 1 . 2 ]"
85 . 1 77 PHE N 1 77 PHE CA 1 77 PHE C 1 78 ILE N 111.00 171.00 142.48 144.31 143.23 . . 0 "[ . 1 . 2 ]"
86 . 1 78 ILE N 1 78 ILE CA 1 78 ILE C 1 79 ASP N 100.90 160.90 145.53 142.07 141.23 . . 0 "[ . 1 . 2 ]"
87 . 1 79 ASP N 1 79 ASP CA 1 79 ASP C 1 80 PRO N 88.00 148.00 123.45 114.77 137.68 . . 0 "[ . 1 . 2 ]"
88 . 1 80 PRO C 1 81 ASP N 1 81 ASP CA 1 81 ASP C -101.10 -41.10 -64.41 -73.18 -60.34 . . 0 "[ . 1 . 2 ]"
89 . 1 81 ASP N 1 81 ASP CA 1 81 ASP C 1 82 VAL N -59.70 0.30 -23.81 -25.18 -26.46 . . 0 "[ . 1 . 2 ]"
90 . 1 86 GLY C 1 87 VAL N 1 87 VAL CA 1 87 VAL C -97.30 -37.30 -55.43 -55.38 -55.54 . . 0 "[ . 1 . 2 ]"
91 . 1 87 VAL N 1 87 VAL CA 1 87 VAL C 1 88 GLY N -70.60 -10.60 -31.99 -36.66 -29.46 . . 0 "[ . 1 . 2 ]"
92 . 1 87 VAL C 1 88 GLY N 1 88 GLY CA 1 88 GLY C -95.50 -35.50 -50.13 -48.97 -49.42 . . 0 "[ . 1 . 2 ]"
93 . 1 88 GLY N 1 88 GLY CA 1 88 GLY C 1 89 ARG N -67.00 -7.00 -46.85 -54.64 -23.04 . . 0 "[ . 1 . 2 ]"
94 . 1 88 GLY C 1 89 ARG N 1 89 ARG CA 1 89 ARG C -98.30 -38.30 -70.15 -63.93 -64.32 0.73 14 0 "[ . 1 . 2 ]"
95 . 1 89 ARG N 1 89 ARG CA 1 89 ARG C 1 90 VAL N -67.50 -7.50 -43.34 -44.58 -45.94 . . 0 "[ . 1 . 2 ]"
96 . 1 90 VAL C 1 91 LEU N 1 91 LEU CA 1 91 LEU C -95.00 -35.00 -68.56 -68.90 -69.15 . . 0 "[ . 1 . 2 ]"
97 . 1 91 LEU N 1 91 LEU CA 1 91 LEU C 1 92 VAL N -70.30 -10.30 -39.77 -42.23 -36.81 . . 0 "[ . 1 . 2 ]"
98 . 1 91 LEU C 1 92 VAL N 1 92 VAL CA 1 92 VAL C -96.40 -36.40 -63.91 -67.27 -61.51 . . 0 "[ . 1 . 2 ]"
99 . 1 92 VAL N 1 92 VAL CA 1 92 VAL C 1 93 GLU N -71.40 -11.40 -41.13 -43.24 -39.58 . . 0 "[ . 1 . 2 ]"
100 . 1 92 VAL C 1 93 GLU N 1 93 GLU CA 1 93 GLU C -92.70 -32.60 -65.94 -69.30 -62.96 . . 0 "[ . 1 . 2 ]"
101 . 1 93 GLU N 1 93 GLU CA 1 93 GLU C 1 94 HIS N -70.60 -10.60 -35.38 -35.10 -35.66 . . 0 "[ . 1 . 2 ]"
102 . 1 93 GLU C 1 94 HIS N 1 94 HIS CA 1 94 HIS C -95.80 -35.80 -61.05 -62.87 -59.32 . . 0 "[ . 1 . 2 ]"
103 . 1 94 HIS N 1 94 HIS CA 1 94 HIS C 1 95 ALA N -71.40 -11.40 -47.12 -49.07 -44.97 . . 0 "[ . 1 . 2 ]"
104 . 1 94 HIS C 1 95 ALA N 1 95 ALA CA 1 95 ALA C -95.50 -35.50 -62.11 -66.37 -58.02 . . 0 "[ . 1 . 2 ]"
105 . 1 95 ALA N 1 95 ALA CA 1 95 ALA C 1 96 LEU N -70.10 -10.10 -48.71 -50.34 -45.93 . . 0 "[ . 1 . 2 ]"
106 . 1 95 ALA C 1 96 LEU N 1 96 LEU CA 1 96 LEU C -93.20 -33.20 -59.74 -61.09 -62.59 . . 0 "[ . 1 . 2 ]"
107 . 1 96 LEU N 1 96 LEU CA 1 96 LEU C 1 97 SER N -68.40 -8.40 -33.78 -35.54 -31.13 . . 0 "[ . 1 . 2 ]"
108 . 1 103 THR C 1 104 THR N 1 104 THR CA 1 104 THR C -161.30 -101.30 -154.00 -155.86 -151.96 . . 0 "[ . 1 . 2 ]"
109 . 1 104 THR N 1 104 THR CA 1 104 THR C 1 105 ASN N 126.10 -173.90 -176.48 -176.75 -178.05 0.40 15 0 "[ . 1 . 2 ]"
110 . 1 104 THR C 1 105 ASN N 1 105 ASN CA 1 105 ASN C -148.60 -88.60 -143.87 -150.00 -134.86 1.40 9 0 "[ . 1 . 2 ]"
111 . 1 105 ASN N 1 105 ASN CA 1 105 ASN C 1 106 VAL N 113.30 173.30 159.83 152.11 165.51 . . 0 "[ . 1 . 2 ]"
112 . 1 106 VAL C 1 107 ASN N 1 107 ASN CA 1 107 ASN C -115.00 -55.00 -73.03 -80.04 -69.00 . . 0 "[ . 1 . 2 ]"
113 . 1 107 ASN N 1 107 ASN CA 1 107 ASN C 1 108 GLU N 98.80 158.80 131.64 132.48 132.16 . . 0 "[ . 1 . 2 ]"
114 . 1 110 ASN C 1 111 GLU N 1 111 GLU CA 1 111 GLU C -92.80 -32.90 -56.84 -56.43 -57.11 . . 0 "[ . 1 . 2 ]"
115 . 1 111 GLU N 1 111 GLU CA 1 111 GLU C 1 112 GLN N -64.70 -4.70 -26.01 -29.36 -23.04 . . 0 "[ . 1 . 2 ]"
116 . 1 111 GLU C 1 112 GLN N 1 112 GLN CA 1 112 GLN C -97.10 -37.10 -62.72 -65.25 -61.27 . . 0 "[ . 1 . 2 ]"
117 . 1 112 GLN N 1 112 GLN CA 1 112 GLN C 1 113 ALA N -68.40 -8.40 -47.38 -48.28 -48.94 . . 0 "[ . 1 . 2 ]"
118 . 1 112 GLN C 1 113 ALA N 1 113 ALA CA 1 113 ALA C -95.30 -35.30 -68.60 -70.39 -66.80 . . 0 "[ . 1 . 2 ]"
119 . 1 113 ALA N 1 113 ALA CA 1 113 ALA C 1 114 VAL N -72.90 -12.90 -35.50 -37.54 -33.99 . . 0 "[ . 1 . 2 ]"
120 . 1 113 ALA C 1 114 VAL N 1 114 VAL CA 1 114 VAL C -95.60 -35.60 -56.96 -56.45 -56.69 . . 0 "[ . 1 . 2 ]"
121 . 1 114 VAL N 1 114 VAL CA 1 114 VAL C 1 115 GLY N -70.40 -10.40 -47.61 -47.93 -48.32 . . 0 "[ . 1 . 2 ]"
122 . 1 114 VAL C 1 115 GLY N 1 115 GLY CA 1 115 GLY C -95.50 -35.50 -61.53 -63.18 -60.44 . . 0 "[ . 1 . 2 ]"
123 . 1 115 GLY N 1 115 GLY CA 1 115 GLY C 1 116 PHE N -69.50 -9.50 -48.38 -46.44 -46.76 . . 0 "[ . 1 . 2 ]"
124 . 1 115 GLY C 1 116 PHE N 1 116 PHE CA 1 116 PHE C -96.80 -36.80 -55.28 -55.45 -55.83 . . 0 "[ . 1 . 2 ]"
125 . 1 116 PHE N 1 116 PHE CA 1 116 PHE C 1 117 TYR N -72.10 -12.10 -50.96 -53.17 -49.54 . . 0 "[ . 1 . 2 ]"
126 . 1 117 TYR C 1 118 LYS N 1 118 LYS CA 1 118 LYS C -95.50 -35.50 -61.91 -58.70 -59.19 . . 0 "[ . 1 . 2 ]"
127 . 1 118 LYS N 1 118 LYS CA 1 118 LYS C 1 119 LYS N -64.40 -4.40 -42.55 -48.39 -32.95 . . 0 "[ . 1 . 2 ]"
128 . 1 118 LYS C 1 119 LYS N 1 119 LYS CA 1 119 LYS C -97.90 -37.90 -59.08 -59.07 -59.18 . . 0 "[ . 1 . 2 ]"
129 . 1 119 LYS N 1 119 LYS CA 1 119 LYS C 1 120 VAL N -59.10 0.90 -42.20 -43.29 -39.71 . . 0 "[ . 1 . 2 ]"
130 . 1 119 LYS C 1 120 VAL N 1 120 VAL CA 1 120 VAL C -119.50 -59.50 -65.16 -65.97 -67.05 . . 0 "[ . 1 . 2 ]"
131 . 1 120 VAL N 1 120 VAL CA 1 120 VAL C 1 121 GLY N -33.50 26.50 -36.64 -37.76 -37.82 6.78 12 6 "[ *.* 1*+* .- 2 ]"
132 . 1 122 PHE C 1 123 LYS N 1 123 LYS CA 1 123 LYS C -146.00 -86.00 -143.85 -141.63 -142.59 3.72 4 0 "[ . 1 . 2 ]"
133 . 1 123 LYS N 1 123 LYS CA 1 123 LYS C 1 124 VAL N 116.00 176.00 139.70 136.22 141.81 . . 0 "[ . 1 . 2 ]"
134 . 1 123 LYS C 1 124 VAL N 1 124 VAL CA 1 124 VAL C -129.00 -69.00 -71.86 -71.43 -71.66 0.37 3 0 "[ . 1 . 2 ]"
135 . 1 124 VAL N 1 124 VAL CA 1 124 VAL C 1 125 THR N 89.00 149.00 133.22 129.31 137.94 . . 0 "[ . 1 . 2 ]"
136 . 1 126 GLY C 1 127 ARG N 1 127 ARG CA 1 127 ARG C -163.10 -93.10 -154.41 -152.65 -154.44 . . 0 "[ . 1 . 2 ]"
137 . 1 127 ARG C 1 128 SER N 1 128 SER CA 1 128 SER C -145.00 -85.00 -140.37 -133.02 -136.69 2.45 11 0 "[ . 1 . 2 ]"
138 . 1 129 GLU C 1 130 VAL N 1 130 VAL CA 1 130 VAL C -172.70 -112.70 -139.21 -149.91 -132.17 . . 0 "[ . 1 . 2 ]"
139 . 1 130 VAL N 1 130 VAL CA 1 130 VAL C 1 131 ASP N 118.30 178.30 174.84 177.84 176.23 0.50 15 0 "[ . 1 . 2 ]"
140 . 1 132 ASP C 1 133 LEU N 1 133 LEU CA 1 133 LEU C -123.20 -63.20 -89.79 -89.72 -90.18 . . 0 "[ . 1 . 2 ]"
141 . 1 133 LEU N 1 133 LEU CA 1 133 LEU C 1 134 GLY N -25.40 34.60 18.79 27.06 23.67 . . 0 "[ . 1 . 2 ]"
142 . 1 138 PRO C 1 139 LEU N 1 139 LEU CA 1 139 LEU C -140.80 -80.80 -109.59 -98.67 -102.18 . . 0 "[ . 1 . 2 ]"
143 . 1 139 LEU N 1 139 LEU CA 1 139 LEU C 1 140 LEU N 121.90 -178.10 146.55 147.52 146.77 . . 0 "[ . 1 . 2 ]"
144 . 1 139 LEU C 1 140 LEU N 1 140 LEU CA 1 140 LEU C -143.70 -83.70 -114.36 -117.79 -109.39 . . 0 "[ . 1 . 2 ]"
145 . 1 140 LEU N 1 140 LEU CA 1 140 LEU C 1 141 ASN N 98.80 158.80 148.39 147.74 145.93 . . 0 "[ . 1 . 2 ]"
146 . 1 140 LEU C 1 141 ASN N 1 141 ASN CA 1 141 ASN C -141.30 -81.30 -118.79 -126.71 -102.98 . . 0 "[ . 1 . 2 ]"
147 . 1 141 ASN N 1 141 ASN CA 1 141 ASN C 1 142 LEU N 110.70 170.70 138.91 138.51 138.27 . . 0 "[ . 1 . 2 ]"
148 . 1 141 ASN C 1 142 LEU N 1 142 LEU CA 1 142 LEU C -148.10 -88.10 -136.95 -138.03 -134.19 . . 0 "[ . 1 . 2 ]"
149 . 1 142 LEU N 1 142 LEU CA 1 142 LEU C 1 143 ALA N 110.80 170.80 160.37 159.79 158.78 . . 0 "[ . 1 . 2 ]"
150 . 1 142 LEU C 1 143 ALA N 1 143 ALA CA 1 143 ALA C -153.90 -93.90 -131.98 -134.07 -127.69 . . 0 "[ . 1 . 2 ]"
151 . 1 143 ALA N 1 143 ALA CA 1 143 ALA C 1 144 TYR N 102.70 162.70 150.13 149.28 148.24 . . 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 4
_TA_constraint_stats_list.Viol_total 16.97
_TA_constraint_stats_list.Viol_max 0.30
_TA_constraint_stats_list.Viol_rms 0.09
_TA_constraint_stats_list.Viol_average_all_restraints 0.04
_TA_constraint_stats_list.Viol_average_violations_only 0.20
_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 2 VAL CA 1 2 VAL N 1 1 MET C 1 1 MET CA 170.00 -170.00 173.98 169.70 178.23 0.30 17 0 "[ . 1 . 2 ]"
stop_
save_
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