## |
Structure 1 |
× |
Structure 2 |
interface area, Å2 |
ΔiG kcal/mol |
ΔiG P-value |
NHB |
NSB |
NDS |
CSS |
Id |
NN |
«» |
Range |
iNat |
iNres |
Surface Å2 |
Range |
Symmetry op-n |
Sym.ID |
iNat |
iNres |
Surface Å2 |
1 |
1 |
|
F |
89 |
22 |
4931 |
◊ |
E |
x,y,z |
1_555 |
82 |
22 |
5084 |
904.2 |
-18.3 |
0.099 |
5 |
6 |
0 |
0.968 |
2 |
|
C |
72 |
22 |
4915 |
◊ |
A |
x,y,z |
1_555 |
87 |
21 |
5063 |
900.0 |
-17.5 |
0.106 |
4 |
6 |
0 |
0.968 |
3 |
|
B |
89 |
22 |
5104 |
◊ |
A |
x,y,z |
1_555 |
79 |
22 |
5063 |
894.9 |
-18.2 |
0.107 |
4 |
5 |
0 |
0.968 |
4 |
|
E |
87 |
24 |
5084 |
◊ |
D |
x,y,z |
1_555 |
78 |
22 |
5100 |
880.6 |
-17.5 |
0.099 |
4 |
5 |
0 |
0.968 |
5 |
|
C |
87 |
23 |
4915 |
◊ |
B |
x,y,z |
1_555 |
71 |
22 |
5104 |
847.1 |
-17.9 |
0.085 |
3 |
4 |
0 |
0.968 |
Average: |
885.4 |
-17.9 |
0.099 |
4 |
5 |
0 |
0.968 |
2 |
6 |
|
F |
73 |
22 |
4931 |
◊ |
D |
x,y,z |
1_555 |
76 |
22 |
5100 |
848.2 |
-18.5 |
0.054 |
4 |
3 |
0 |
0.325 |
3 |
7 |
|
G |
39 |
9 |
1565 |
◊ |
D |
x,y,z |
1_555 |
42 |
9 |
5100 |
365.5 |
-7.8 |
0.403 |
1 |
0 |
0 |
1.000 |
8 |
|
K |
42 |
10 |
1640 |
◊ |
B |
x,y,z |
1_555 |
40 |
11 |
5104 |
338.4 |
-6.1 |
0.459 |
1 |
0 |
0 |
1.000 |
9 |
|
L |
32 |
9 |
1476 |
◊ |
C |
x,y,z |
1_555 |
31 |
9 |
4915 |
296.9 |
-7.2 |
0.334 |
0 |
0 |
0 |
1.000 |
10 |
|
H |
29 |
7 |
1566 |
◊ |
A |
x,y,z |
1_555 |
29 |
8 |
5063 |
274.2 |
-7.5 |
0.267 |
0 |
0 |
0 |
1.000 |
11 |
|
I |
27 |
7 |
1448 |
◊ |
E |
x,y,z |
1_555 |
23 |
7 |
5084 |
244.9 |
-6.9 |
0.233 |
0 |
0 |
0 |
1.000 |
Average: |
304.0 |
-7.1 |
0.339 |
0 |
0 |
0 |
1.000 |
4 |
12 |
|
J |
31 |
7 |
1273 |
◊ |
F |
x,y,z |
1_555 |
29 |
9 |
4931 |
285.9 |
-6.3 |
0.321 |
1 |
0 |
0 |
0.100 |
5 |
13 |
|
H |
29 |
9 |
1566 |
◊ |
B |
x,y-1,z |
1_545 |
32 |
7 |
5104 |
276.5 |
-3.8 |
0.583 |
1 |
0 |
0 |
0.000 |
6 |
14 |
|
E |
28 |
7 |
5084 |
◊ |
G |
x,y-1,z |
1_545 |
28 |
7 |
1565 |
261.9 |
-0.5 |
0.795 |
0 |
0 |
0 |
0.000 |
7 |
15 |
|
A |
31 |
6 |
5063 |
◊ |
K |
-x+1,y-1/2,-z |
2_645 |
21 |
7 |
1640 |
261.3 |
-2.6 |
0.610 |
0 |
0 |
0 |
0.000 |
8 |
16 |
|
C |
27 |
5 |
4915 |
◊ |
L |
-x,y-1/2,-z |
2_545 |
23 |
7 |
1476 |
249.2 |
-1.2 |
0.798 |
2 |
0 |
0 |
0.000 |
9 |
17 |
|
I |
20 |
6 |
1448 |
◊ |
D |
-x+2,y-1/2,-z+1 |
2_746 |
23 |
6 |
5100 |
247.4 |
-1.0 |
0.721 |
2 |
0 |
0 |
0.000 |
10 |
18 |
|
H |
25 |
5 |
1566 |
◊ |
C |
x,y,z |
1_555 |
21 |
6 |
4915 |
235.3 |
-3.0 |
0.566 |
2 |
0 |
0 |
0.042 |
11 |
19 |
|
I |
24 |
5 |
1448 |
◊ |
D |
x,y,z |
1_555 |
22 |
6 |
5100 |
233.1 |
-4.3 |
0.433 |
2 |
0 |
0 |
0.104 |
20 |
|
K |
23 |
5 |
1640 |
◊ |
A |
x,y,z |
1_555 |
23 |
6 |
5063 |
226.6 |
-2.9 |
0.488 |
2 |
0 |
0 |
0.104 |
21 |
|
L |
24 |
5 |
1476 |
◊ |
B |
x,y,z |
1_555 |
21 |
5 |
5104 |
214.2 |
-2.8 |
0.567 |
2 |
0 |
0 |
0.104 |
22 |
|
G |
26 |
5 |
1565 |
◊ |
F |
x,y,z |
1_555 |
21 |
6 |
4931 |
212.5 |
-4.3 |
0.478 |
2 |
0 |
0 |
0.104 |
Average: |
221.6 |
-3.6 |
0.492 |
2 |
0 |
0 |
0.104 |
12 |
23 |
|
J |
22 |
5 |
1273 |
◊ |
E |
x,y,z |
1_555 |
17 |
5 |
5084 |
197.9 |
-4.2 |
0.378 |
2 |
0 |
0 |
0.103 |
13 |
24 |
|
H |
19 |
6 |
1566 |
◊ |
K |
x,y-1,z |
1_545 |
16 |
3 |
1640 |
172.3 |
-2.0 |
0.707 |
1 |
0 |
0 |
0.000 |
14 |
25 |
|
J |
15 |
5 |
1273 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
16 |
5 |
4931 |
130.0 |
-0.9 |
0.680 |
0 |
0 |
0 |
0.000 |
15 |
26 |
|
B |
14 |
4 |
5104 |
◊ |
E |
-x+1,y-1/2,-z |
2_645 |
8 |
2 |
5084 |
107.0 |
-0.8 |
0.494 |
3 |
0 |
0 |
0.000 |
27 |
|
E |
16 |
3 |
5084 |
◊ |
B |
-x+1,y-1/2,-z+1 |
2_646 |
8 |
2 |
5104 |
104.9 |
-0.6 |
0.597 |
2 |
0 |
0 |
0.000 |
28 |
|
D |
16 |
4 |
5100 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
10 |
2 |
5063 |
104.2 |
-0.3 |
0.638 |
3 |
0 |
0 |
0.000 |
29 |
|
A |
12 |
4 |
5063 |
◊ |
D |
-x+1,y-1/2,-z |
2_645 |
9 |
2 |
5100 |
97.5 |
-0.0 |
0.671 |
2 |
0 |
0 |
0.000 |
30 |
|
C |
11 |
3 |
4915 |
◊ |
F |
-x+1,y-1/2,-z |
2_645 |
6 |
1 |
4931 |
76.4 |
0.3 |
0.737 |
2 |
0 |
0 |
0.000 |
Average: |
98.0 |
-0.3 |
0.628 |
2 |
0 |
0 |
0.000 |
16 |
31 |
|
H |
11 |
4 |
1566 |
◊ |
L |
x,y-1,z |
1_545 |
9 |
2 |
1476 |
102.7 |
-1.0 |
0.637 |
1 |
0 |
0 |
0.000 |
17 |
32 |
|
F |
12 |
4 |
4931 |
◊ |
C |
-x+1,y-1/2,-z+1 |
2_646 |
9 |
2 |
4915 |
95.3 |
-0.6 |
0.593 |
1 |
0 |
0 |
0.000 |
18 |
33 |
|
J |
10 |
2 |
1273 |
◊ |
G |
x,y-1,z |
1_545 |
10 |
2 |
1565 |
74.5 |
-0.2 |
0.738 |
1 |
0 |
0 |
0.000 |
19 |
34 |
|
[ACE]B:0 |
3 |
1 |
171 |
cf |
B |
x,y,z |
1_555 |
8 |
4 |
5104 |
71.0 |
-0.4 |
0.771 |
2 |
0 |
0 |
0.206 |
20 |
35 |
|
[ACE]A:0 |
3 |
1 |
172 |
cf |
A |
x,y,z |
1_555 |
9 |
4 |
5063 |
69.1 |
-0.3 |
0.782 |
2 |
0 |
0 |
0.207 |
21 |
36 |
|
[ACE]E:0 |
3 |
1 |
171 |
cf |
E |
x,y,z |
1_555 |
7 |
3 |
5084 |
67.3 |
-0.2 |
0.792 |
2 |
0 |
0 |
0.234 |
22 |
37 |
|
[ACE]D:0 |
3 |
1 |
172 |
cf |
D |
x,y,z |
1_555 |
7 |
4 |
5100 |
67.2 |
-0.2 |
0.784 |
2 |
0 |
0 |
0.185 |
23 |
38 |
|
[ACE]C:0 |
3 |
1 |
172 |
cf |
C |
x,y,z |
1_555 |
9 |
4 |
4915 |
67.2 |
-0.6 |
0.775 |
2 |
0 |
0 |
0.143 |
24 |
39 |
|
[ACE]F:0 |
3 |
1 |
171 |
cf |
F |
x,y,z |
1_555 |
8 |
4 |
4931 |
63.9 |
-0.2 |
0.779 |
2 |
0 |
0 |
0.210 |
25 |
40 |
|
F |
10 |
2 |
4931 |
◊ |
B |
-x+1,y-1/2,-z+1 |
2_646 |
5 |
3 |
5104 |
57.8 |
-1.4 |
0.224 |
0 |
0 |
0 |
0.000 |
41 |
|
B |
8 |
2 |
5104 |
◊ |
D |
-x+1,y-1/2,-z |
2_645 |
5 |
3 |
5100 |
52.5 |
-1.4 |
0.230 |
0 |
0 |
0 |
0.000 |
42 |
|
E |
10 |
2 |
5084 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
3 |
2 |
5063 |
49.1 |
-1.3 |
0.114 |
0 |
0 |
0 |
0.000 |
43 |
|
D |
8 |
2 |
5100 |
◊ |
C |
-x+1,y-1/2,-z+1 |
2_646 |
3 |
2 |
4915 |
47.8 |
-1.6 |
0.097 |
0 |
0 |
0 |
0.000 |
44 |
|
C |
8 |
2 |
4915 |
◊ |
E |
-x+1,y-1/2,-z |
2_645 |
2 |
1 |
5084 |
46.2 |
-1.7 |
0.057 |
0 |
0 |
0 |
0.000 |
45 |
|
A |
5 |
2 |
5063 |
◊ |
F |
-x+1,y-1/2,-z |
2_645 |
5 |
3 |
4931 |
17.1 |
-0.1 |
0.655 |
0 |
0 |
0 |
0.000 |
Average: |
45.1 |
-1.2 |
0.229 |
0 |
0 |
0 |
0.000 |
26 |
46 |
|
I |
5 |
1 |
1448 |
◊ |
G |
-x+2,y-1/2,-z+1 |
2_746 |
7 |
3 |
1565 |
57.7 |
0.9 |
0.873 |
1 |
0 |
0 |
0.000 |
27 |
47 |
|
[NH2]G:16 |
1 |
1 |
117 |
cf |
G |
x,y,z |
1_555 |
8 |
4 |
1565 |
55.0 |
0.7 |
0.893 |
0 |
0 |
0 |
0.000 |
48 |
|
[NH2]I:16 |
1 |
1 |
117 |
cf |
I |
x,y,z |
1_555 |
5 |
3 |
1448 |
52.4 |
0.6 |
0.821 |
0 |
0 |
0 |
0.000 |
49 |
|
[NH2]H:16 |
1 |
1 |
117 |
cf |
H |
x,y,z |
1_555 |
6 |
4 |
1566 |
51.8 |
0.6 |
0.866 |
0 |
0 |
0 |
0.000 |
50 |
|
[NH2]J:16 |
1 |
1 |
117 |
cf |
J |
x,y,z |
1_555 |
7 |
4 |
1273 |
50.0 |
0.6 |
0.850 |
0 |
0 |
0 |
0.000 |
51 |
|
[NH2]K:16 |
1 |
1 |
117 |
cf |
K |
x,y,z |
1_555 |
7 |
5 |
1640 |
49.4 |
0.9 |
0.890 |
0 |
0 |
0 |
0.000 |
52 |
|
[NH2]L:16 |
1 |
1 |
117 |
cf |
L |
x,y,z |
1_555 |
8 |
4 |
1476 |
49.1 |
0.6 |
0.888 |
0 |
0 |
0 |
0.000 |
Average: |
51.3 |
0.7 |
0.868 |
0 |
0 |
0 |
0.000 |
28 |
53 |
|
K |
9 |
3 |
1640 |
◊ |
D |
x,y,z |
1_555 |
6 |
2 |
5100 |
52.9 |
0.8 |
0.814 |
1 |
0 |
0 |
0.000 |
29 |
54 |
|
A |
3 |
1 |
5063 |
◊ |
I |
x-1,y,z |
1_455 |
7 |
3 |
1448 |
50.3 |
0.7 |
0.791 |
0 |
0 |
0 |
0.000 |
30 |
55 |
|
[NH2]B:46 |
1 |
1 |
117 |
cf |
B |
x,y,z |
1_555 |
4 |
3 |
5104 |
50.0 |
0.7 |
0.774 |
0 |
0 |
0 |
0.000 |
56 |
|
[NH2]F:46 |
1 |
1 |
117 |
cf |
F |
x,y,z |
1_555 |
6 |
4 |
4931 |
47.5 |
0.6 |
0.791 |
0 |
0 |
0 |
0.000 |
57 |
|
[NH2]E:46 |
1 |
1 |
117 |
cf |
E |
x,y,z |
1_555 |
5 |
4 |
5084 |
46.6 |
0.6 |
0.792 |
0 |
0 |
0 |
0.000 |
58 |
|
[NH2]A:46 |
1 |
1 |
117 |
cf |
A |
x,y,z |
1_555 |
6 |
4 |
5063 |
45.4 |
0.6 |
0.788 |
0 |
0 |
0 |
0.000 |
59 |
|
[NH2]D:46 |
1 |
1 |
117 |
cf |
D |
x,y,z |
1_555 |
7 |
4 |
5100 |
43.7 |
0.5 |
0.789 |
0 |
0 |
0 |
0.000 |
60 |
|
[NH2]C:46 |
1 |
1 |
117 |
cf |
C |
x,y,z |
1_555 |
6 |
4 |
4915 |
41.7 |
0.4 |
0.793 |
0 |
0 |
0 |
0.000 |
Average: |
45.8 |
0.6 |
0.788 |
0 |
0 |
0 |
0.000 |
31 |
61 |
|
K |
7 |
2 |
1640 |
◊ |
F |
x,y,z |
1_555 |
8 |
2 |
4931 |
49.9 |
-0.1 |
0.719 |
0 |
0 |
0 |
0.000 |
32 |
62 |
|
B |
6 |
2 |
5104 |
◊ |
[ACE]E:0 |
-x+1,y-1/2,-z |
2_645 |
2 |
1 |
171 |
48.3 |
-0.8 |
0.690 |
0 |
0 |
0 |
0.000 |
63 |
|
A |
6 |
2 |
5063 |
◊ |
[ACE]D:0 |
-x+1,y-1/2,-z |
2_645 |
2 |
1 |
172 |
38.0 |
-0.7 |
0.666 |
0 |
0 |
0 |
0.000 |
Average: |
43.1 |
-0.8 |
0.678 |
0 |
0 |
0 |
0.000 |
33 |
64 |
|
D |
6 |
2 |
5100 |
◊ |
[ACE]A:0 |
-x+1,y-1/2,-z+1 |
2_646 |
2 |
1 |
172 |
47.7 |
-0.9 |
0.680 |
0 |
0 |
0 |
0.000 |
34 |
65 |
|
A |
7 |
2 |
5063 |
◊ |
K |
x,y-1,z |
1_545 |
4 |
1 |
1640 |
45.3 |
-0.3 |
0.677 |
0 |
0 |
0 |
0.000 |
35 |
66 |
|
C |
6 |
2 |
4915 |
◊ |
[ACE]F:0 |
-x+1,y-1/2,-z |
2_645 |
2 |
1 |
171 |
42.7 |
-0.7 |
0.699 |
0 |
0 |
0 |
0.000 |
36 |
67 |
|
E |
6 |
2 |
5084 |
◊ |
[ACE]B:0 |
-x+1,y-1/2,-z+1 |
2_646 |
2 |
1 |
171 |
42.4 |
-0.9 |
0.661 |
0 |
0 |
0 |
0.000 |
37 |
68 |
|
F |
6 |
2 |
4931 |
◊ |
[ACE]C:0 |
-x+1,y-1/2,-z+1 |
2_646 |
2 |
1 |
172 |
42.0 |
-0.9 |
0.653 |
0 |
0 |
0 |
0.000 |
38 |
69 |
|
[NH2]J:16 |
1 |
1 |
117 |
◊ |
F |
x,y,z |
1_555 |
7 |
3 |
4931 |
41.4 |
-0.1 |
0.695 |
0 |
0 |
0 |
0.009 |
70 |
|
[NH2]I:16 |
1 |
1 |
117 |
◊ |
E |
x,y,z |
1_555 |
5 |
2 |
5084 |
38.5 |
-0.0 |
0.675 |
0 |
0 |
0 |
0.009 |
71 |
|
[NH2]H:16 |
1 |
1 |
117 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
5063 |
36.3 |
-0.0 |
0.680 |
0 |
0 |
0 |
0.009 |
72 |
|
[NH2]L:16 |
1 |
1 |
117 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
4915 |
32.5 |
-0.0 |
0.687 |
0 |
0 |
0 |
0.009 |
73 |
|
[NH2]G:16 |
1 |
1 |
117 |
◊ |
D |
x,y,z |
1_555 |
2 |
2 |
5100 |
30.0 |
-0.1 |
0.531 |
0 |
0 |
0 |
0.009 |
74 |
|
[NH2]K:16 |
1 |
1 |
117 |
◊ |
B |
x,y,z |
1_555 |
3 |
3 |
5104 |
28.0 |
0.2 |
0.707 |
0 |
0 |
0 |
0.009 |
Average: |
34.4 |
-0.0 |
0.663 |
0 |
0 |
0 |
0.009 |
39 |
75 |
|
H |
4 |
2 |
1566 |
◊ |
C |
x,y-1,z |
1_545 |
4 |
2 |
4915 |
40.2 |
0.9 |
0.749 |
0 |
0 |
0 |
0.000 |
40 |
76 |
|
H |
2 |
1 |
1566 |
◊ |
D |
x,y-1,z |
1_545 |
3 |
1 |
5100 |
34.9 |
0.3 |
0.783 |
1 |
0 |
0 |
0.000 |
41 |
77 |
|
K |
3 |
1 |
1640 |
x |
K |
-x+1,y-1/2,-z |
2_645 |
3 |
1 |
1640 |
33.1 |
-0.9 |
0.394 |
0 |
0 |
0 |
0.000 |
42 |
78 |
|
L |
4 |
2 |
1476 |
◊ |
F |
x-1,y,z |
1_455 |
5 |
1 |
4931 |
32.9 |
1.0 |
0.843 |
0 |
0 |
0 |
0.000 |
43 |
79 |
|
[NH2]C:46 |
1 |
1 |
117 |
◊ |
L |
-x,y-1/2,-z |
2_545 |
6 |
4 |
1476 |
31.4 |
0.3 |
0.909 |
0 |
0 |
0 |
0.000 |
44 |
80 |
|
A |
3 |
1 |
5063 |
◊ |
[ACE]F:0 |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
171 |
30.7 |
-0.5 |
0.675 |
0 |
0 |
0 |
0.000 |
45 |
81 |
|
C |
3 |
2 |
4915 |
◊ |
E |
x-1,y,z |
1_455 |
3 |
1 |
5084 |
30.5 |
0.6 |
0.805 |
1 |
1 |
0 |
0.000 |
46 |
82 |
|
I |
6 |
3 |
1448 |
◊ |
G |
x,y-1,z |
1_545 |
3 |
2 |
1565 |
30.2 |
-0.9 |
0.496 |
0 |
0 |
0 |
0.000 |
47 |
83 |
|
[NH2]A:46 |
1 |
1 |
117 |
◊ |
D |
-x+1,y-1/2,-z |
2_645 |
5 |
1 |
5100 |
30.1 |
0.4 |
0.833 |
0 |
0 |
0 |
0.000 |
84 |
|
[NH2]B:46 |
1 |
1 |
117 |
◊ |
E |
-x+1,y-1/2,-z |
2_645 |
4 |
1 |
5084 |
30.1 |
0.1 |
0.738 |
0 |
0 |
0 |
0.000 |
85 |
|
[NH2]E:46 |
1 |
1 |
117 |
◊ |
B |
-x+1,y-1/2,-z+1 |
2_646 |
5 |
1 |
5104 |
26.1 |
-0.0 |
0.738 |
0 |
0 |
0 |
0.000 |
86 |
|
[NH2]D:46 |
1 |
1 |
117 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
3 |
1 |
5063 |
26.0 |
-0.0 |
0.670 |
0 |
0 |
0 |
0.000 |
87 |
|
[NH2]C:46 |
1 |
1 |
117 |
◊ |
F |
-x+1,y-1/2,-z |
2_645 |
3 |
1 |
4931 |
23.5 |
-0.0 |
0.671 |
0 |
0 |
0 |
0.000 |
88 |
|
[NH2]F:46 |
1 |
1 |
117 |
◊ |
C |
-x+1,y-1/2,-z+1 |
2_646 |
3 |
1 |
4915 |
23.5 |
0.0 |
0.701 |
0 |
0 |
0 |
0.000 |
Average: |
26.5 |
0.1 |
0.725 |
0 |
0 |
0 |
0.000 |
48 |
89 |
|
I |
3 |
1 |
1448 |
◊ |
[NH2]D:46 |
-x+2,y-1/2,-z+1 |
2_746 |
1 |
1 |
117 |
25.8 |
-0.2 |
0.647 |
0 |
0 |
0 |
0.000 |
49 |
90 |
|
F |
2 |
1 |
4931 |
◊ |
[ACE]B:0 |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
171 |
25.4 |
-0.3 |
0.715 |
0 |
0 |
0 |
0.000 |
50 |
91 |
|
B |
2 |
1 |
5104 |
◊ |
[ACE]D:0 |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
172 |
21.1 |
-0.1 |
0.734 |
0 |
0 |
0 |
0.000 |
51 |
92 |
|
D |
2 |
1 |
5100 |
◊ |
[ACE]C:0 |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
172 |
20.5 |
-0.2 |
0.716 |
0 |
0 |
0 |
0.000 |
52 |
93 |
|
[NH2]E:46 |
1 |
1 |
117 |
◊ |
G |
x,y-1,z |
1_545 |
2 |
1 |
1565 |
20.2 |
-0.1 |
0.609 |
0 |
0 |
0 |
0.000 |
53 |
94 |
|
J |
4 |
1 |
1273 |
◊ |
[NH2]F:46 |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
117 |
18.9 |
0.1 |
0.847 |
0 |
0 |
0 |
0.000 |
54 |
95 |
|
J |
2 |
1 |
1273 |
◊ |
C |
x,y-1,z |
1_545 |
4 |
1 |
4915 |
18.7 |
0.3 |
0.770 |
0 |
0 |
0 |
0.000 |
55 |
96 |
|
[NH2]A:46 |
1 |
1 |
117 |
◊ |
K |
-x+1,y-1/2,-z |
2_645 |
5 |
4 |
1640 |
15.9 |
-0.0 |
0.845 |
0 |
0 |
0 |
0.000 |
56 |
97 |
|
[NH2]B:46 |
1 |
1 |
117 |
◊ |
[ACE]E:0 |
-x+1,y-1/2,-z |
2_645 |
2 |
1 |
171 |
13.2 |
-0.1 |
0.943 |
0 |
0 |
0 |
0.000 |
98 |
|
[NH2]C:46 |
1 |
1 |
117 |
◊ |
[ACE]F:0 |
-x+1,y-1/2,-z |
2_645 |
2 |
1 |
171 |
8.4 |
-0.1 |
0.943 |
0 |
0 |
0 |
0.000 |
99 |
|
[NH2]A:46 |
1 |
1 |
117 |
◊ |
[ACE]D:0 |
-x+1,y-1/2,-z |
2_645 |
2 |
1 |
172 |
3.2 |
-0.0 |
0.943 |
0 |
0 |
0 |
0.000 |
Average: |
8.3 |
-0.1 |
0.943 |
0 |
0 |
0 |
0.000 |
57 |
100 |
|
E |
3 |
1 |
5084 |
◊ |
[ACE]A:0 |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
172 |
11.0 |
0.0 |
0.714 |
0 |
0 |
0 |
0.000 |
58 |
101 |
|
A |
2 |
1 |
5063 |
◊ |
E |
x-1,y,z |
1_455 |
1 |
1 |
5084 |
10.1 |
0.5 |
0.829 |
0 |
0 |
0 |
0.000 |
59 |
102 |
|
[NH2]D:46 |
1 |
1 |
117 |
◊ |
[ACE]A:0 |
-x+1,y-1/2,-z+1 |
2_646 |
2 |
1 |
172 |
9.9 |
-0.1 |
0.943 |
0 |
0 |
0 |
0.000 |
60 |
103 |
|
H |
2 |
1 |
1566 |
◊ |
[NH2]L:16 |
x,y-1,z |
1_545 |
1 |
1 |
117 |
9.6 |
0.3 |
0.930 |
0 |
0 |
0 |
0.000 |
61 |
104 |
|
[NH2]F:46 |
1 |
1 |
117 |
◊ |
[ACE]C:0 |
-x+1,y-1/2,-z+1 |
2_646 |
2 |
1 |
172 |
9.0 |
-0.1 |
0.943 |
0 |
0 |
0 |
0.000 |
62 |
105 |
|
A |
3 |
2 |
5063 |
◊ |
C |
x,y-1,z |
1_545 |
2 |
2 |
4915 |
8.7 |
0.5 |
0.797 |
0 |
0 |
0 |
0.000 |
63 |
106 |
|
F |
1 |
1 |
4931 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
5104 |
8.3 |
0.5 |
0.864 |
0 |
0 |
0 |
0.000 |
64 |
107 |
|
[NH2]E:46 |
1 |
1 |
117 |
◊ |
[ACE]B:0 |
-x+1,y-1/2,-z+1 |
2_646 |
2 |
1 |
171 |
6.5 |
-0.0 |
0.943 |
0 |
0 |
0 |
0.000 |
65 |
108 |
|
L |
1 |
1 |
1476 |
◊ |
E |
x-1,y,z |
1_455 |
1 |
1 |
5084 |
4.6 |
0.2 |
0.829 |
0 |
0 |
0 |
0.000 |
66 |
109 |
|
[ACE]C:0 |
2 |
1 |
172 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
5063 |
4.3 |
0.2 |
0.869 |
0 |
0 |
0 |
0.000 |
67 |
110 |
|
J |
2 |
1 |
1273 |
◊ |
B |
x,y-1,z |
1_545 |
2 |
1 |
5104 |
4.1 |
0.1 |
0.746 |
0 |
0 |
0 |
0.000 |
68 |
111 |
|
F |
1 |
1 |
4931 |
x |
F |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
4931 |
2.6 |
0.2 |
0.838 |
0 |
0 |
0 |
0.000 |
69 |
112 |
|
[NH2]C:46 |
1 |
1 |
117 |
◊ |
E |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
5084 |
1.9 |
-0.0 |
0.707 |
0 |
0 |
0 |
0.000 |
70 |
113 |
|
[ACE]F:0 |
1 |
1 |
171 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
5084 |
1.6 |
-0.1 |
0.589 |
0 |
0 |
0 |
0.000 |
71 |
114 |
|
D |
1 |
1 |
5100 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
5104 |
1.5 |
0.1 |
0.815 |
0 |
0 |
0 |
0.000 |
72 |
115 |
|
B |
1 |
1 |
5104 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
1565 |
1.0 |
-0.0 |
0.648 |
0 |
0 |
0 |
0.000 |
73 |
116 |
|
D |
1 |
1 |
5100 |
◊ |
B |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
5104 |
0.7 |
-0.0 |
0.621 |
0 |
0 |
0 |
0.000 |
74 |
117 |
|
E |
1 |
1 |
5084 |
◊ |
C |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
4915 |
0.5 |
-0.0 |
0.570 |
0 |
0 |
0 |
0.000 |
118 |
|
F |
1 |
1 |
4931 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
5063 |
0.4 |
-0.0 |
0.659 |
0 |
0 |
0 |
0.000 |
Average: |
0.4 |
-0.0 |
0.615 |
0 |
0 |
0 |
0.000 |
75 |
119 |
|
L |
1 |
1 |
1476 |
x |
L |
-x,y-1/2,-z |
2_545 |
1 |
1 |
1476 |
0.1 |
0.0 |
0.753 |
0 |
0 |
0 |
0.000 |
|