| ## |
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 |
|
C |
65 |
18 |
3795 |
◊ |
B |
x,y,z |
1_555 |
78 |
19 |
4156 |
662.2 |
-7.7 |
0.214 |
3 |
3 |
0 |
0.312 |
2 |
|
F |
76 |
19 |
4151 |
◊ |
A |
x,y,z |
1_555 |
71 |
17 |
3781 |
657.9 |
-8.5 |
0.181 |
2 |
3 |
0 |
0.312 |
3 |
|
G |
73 |
18 |
4136 |
◊ |
D |
x,y,z |
1_555 |
69 |
18 |
3674 |
635.5 |
-10.1 |
0.114 |
3 |
3 |
0 |
0.312 |
4 |
|
H |
64 |
15 |
3711 |
◊ |
E |
x,y,z |
1_555 |
70 |
16 |
4054 |
616.5 |
-10.7 |
0.083 |
3 |
3 |
0 |
0.312 |
| Average: |
643.0 |
-9.3 |
0.148 |
3 |
3 |
0 |
0.312 |
| 2 |
5 |
|
H |
47 |
13 |
3711 |
◊ |
F |
x,y-1,z |
1_545 |
51 |
13 |
4151 |
426.4 |
-0.8 |
0.651 |
2 |
0 |
0 |
0.000 |
6 |
|
G |
49 |
13 |
4136 |
◊ |
C |
x-1,y,z |
1_455 |
48 |
13 |
3795 |
424.5 |
-0.8 |
0.635 |
1 |
0 |
0 |
0.000 |
7 |
|
E |
44 |
12 |
4054 |
◊ |
A |
x-1,y,z |
1_455 |
49 |
12 |
3781 |
424.2 |
-0.3 |
0.683 |
1 |
0 |
0 |
0.000 |
8 |
|
E |
47 |
12 |
4054 |
◊ |
A |
x,y,z |
1_555 |
48 |
12 |
3781 |
406.6 |
-1.3 |
0.624 |
5 |
0 |
0 |
0.000 |
9 |
|
D |
45 |
12 |
3674 |
◊ |
B |
x-1,y+1,z |
1_465 |
47 |
12 |
4156 |
402.6 |
-1.2 |
0.622 |
2 |
0 |
0 |
0.000 |
10 |
|
B |
43 |
11 |
4156 |
◊ |
D |
x,y-1,z |
1_545 |
45 |
11 |
3674 |
399.1 |
-1.6 |
0.561 |
2 |
0 |
0 |
0.000 |
11 |
|
G |
43 |
11 |
4136 |
◊ |
C |
x,y,z |
1_555 |
46 |
11 |
3795 |
396.7 |
-1.4 |
0.558 |
4 |
0 |
0 |
0.000 |
12 |
|
H |
44 |
11 |
3711 |
◊ |
F |
x-1,y-1,z |
1_445 |
41 |
11 |
4151 |
393.1 |
-1.7 |
0.549 |
1 |
0 |
0 |
0.000 |
| Average: |
409.2 |
-1.1 |
0.611 |
2 |
0 |
0 |
0.000 |
| 3 |
13 |
|
B |
23 |
6 |
4156 |
◊ |
C |
x-1,y,z |
1_455 |
25 |
7 |
3795 |
218.8 |
1.0 |
0.753 |
2 |
0 |
0 |
0.000 |
14 |
|
E |
22 |
6 |
4054 |
◊ |
H |
x-1,y,z |
1_455 |
23 |
7 |
3711 |
216.8 |
1.2 |
0.791 |
1 |
0 |
0 |
0.000 |
15 |
|
D |
23 |
7 |
3674 |
◊ |
G |
x-1,y,z |
1_455 |
23 |
6 |
4136 |
214.3 |
1.1 |
0.778 |
1 |
0 |
0 |
0.000 |
16 |
|
A |
22 |
7 |
3781 |
◊ |
F |
x-1,y,z |
1_455 |
23 |
6 |
4151 |
213.0 |
1.1 |
0.758 |
1 |
0 |
0 |
0.000 |
| Average: |
215.7 |
1.1 |
0.770 |
1 |
0 |
0 |
0.000 |
| 4 |
17 |
|
[1PE]G:49 |
14 |
1 |
474 |
◊ |
D |
x,y,z |
1_555 |
34 |
9 |
3674 |
207.7 |
-1.2 |
0.552 |
1 |
0 |
0 |
0.058 |
18 |
|
[1PE]A:48 |
13 |
1 |
476 |
◊ |
A |
x,y,z |
1_555 |
31 |
8 |
3781 |
196.1 |
-2.2 |
0.392 |
0 |
0 |
0 |
0.058 |
19 |
|
[1PE]C:48 |
13 |
1 |
477 |
◊ |
B |
x,y,z |
1_555 |
32 |
8 |
4156 |
195.2 |
-2.2 |
0.386 |
0 |
0 |
0 |
0.058 |
20 |
|
[1PE]E:48 |
13 |
1 |
474 |
◊ |
E |
x,y,z |
1_555 |
31 |
8 |
4054 |
193.3 |
-1.4 |
0.475 |
1 |
0 |
0 |
0.058 |
| Average: |
198.1 |
-1.8 |
0.451 |
1 |
0 |
0 |
0.058 |
| 5 |
21 |
|
[1PE]E:48 |
13 |
1 |
474 |
f |
H |
x,y,z |
1_555 |
34 |
8 |
3711 |
195.9 |
-2.7 |
0.398 |
0 |
0 |
0 |
0.090 |
22 |
|
[1PE]C:48 |
13 |
1 |
477 |
f |
C |
x,y,z |
1_555 |
30 |
8 |
3795 |
195.8 |
-3.4 |
0.317 |
0 |
0 |
0 |
0.090 |
23 |
|
[1PE]A:48 |
13 |
1 |
476 |
f |
F |
x,y,z |
1_555 |
33 |
9 |
4151 |
195.3 |
-3.5 |
0.311 |
0 |
0 |
0 |
0.090 |
24 |
|
[1PE]G:49 |
13 |
1 |
474 |
f |
G |
x,y,z |
1_555 |
33 |
8 |
4136 |
188.8 |
-3.2 |
0.320 |
0 |
0 |
0 |
0.090 |
| Average: |
194.0 |
-3.2 |
0.337 |
0 |
0 |
0 |
0.090 |
| 6 |
25 |
|
G |
19 |
4 |
4136 |
◊ |
F |
x,y,z |
1_555 |
26 |
8 |
4151 |
194.8 |
0.5 |
0.690 |
3 |
0 |
0 |
0.000 |
26 |
|
E |
24 |
8 |
4054 |
◊ |
B |
x,y,z-1 |
1_554 |
19 |
4 |
4156 |
188.3 |
0.1 |
0.665 |
3 |
0 |
0 |
0.000 |
27 |
|
E |
19 |
4 |
4054 |
◊ |
B |
x-1,y,z-1 |
1_454 |
23 |
7 |
4156 |
186.8 |
0.3 |
0.674 |
1 |
0 |
0 |
0.000 |
28 |
|
G |
23 |
7 |
4136 |
◊ |
F |
x-1,y,z |
1_455 |
19 |
4 |
4151 |
185.9 |
0.2 |
0.657 |
3 |
0 |
0 |
0.000 |
| Average: |
189.0 |
0.3 |
0.672 |
3 |
0 |
0 |
0.000 |
| 7 |
29 |
|
E |
17 |
6 |
4054 |
◊ |
C |
x,y,z-1 |
1_554 |
21 |
7 |
3795 |
188.1 |
1.2 |
0.776 |
0 |
0 |
0 |
0.000 |
30 |
|
H |
22 |
7 |
3711 |
◊ |
B |
x-1,y,z-1 |
1_454 |
16 |
6 |
4156 |
187.2 |
1.5 |
0.791 |
0 |
0 |
0 |
0.000 |
31 |
|
F |
17 |
6 |
4151 |
◊ |
D |
x,y,z |
1_555 |
24 |
7 |
3674 |
186.6 |
1.2 |
0.787 |
1 |
0 |
0 |
0.000 |
32 |
|
G |
15 |
6 |
4136 |
◊ |
A |
x-1,y,z |
1_455 |
21 |
6 |
3781 |
174.7 |
1.5 |
0.793 |
1 |
0 |
0 |
0.000 |
| Average: |
184.1 |
1.3 |
0.787 |
1 |
0 |
0 |
0.000 |
| 8 |
33 |
|
F |
20 |
5 |
4151 |
◊ |
D |
x,y,z-1 |
1_554 |
22 |
5 |
3674 |
183.1 |
-1.2 |
0.527 |
1 |
0 |
0 |
0.000 |
34 |
|
E |
20 |
5 |
4054 |
◊ |
C |
x,y,z |
1_555 |
22 |
5 |
3795 |
183.0 |
-1.1 |
0.527 |
4 |
0 |
0 |
0.000 |
35 |
|
G |
20 |
5 |
4136 |
◊ |
A |
x-1,y,z+1 |
1_456 |
22 |
5 |
3781 |
182.8 |
-1.1 |
0.521 |
2 |
0 |
0 |
0.000 |
36 |
|
H |
22 |
5 |
3711 |
◊ |
B |
x-1,y,z |
1_455 |
20 |
5 |
4156 |
179.8 |
-1.2 |
0.513 |
2 |
0 |
0 |
0.000 |
| Average: |
182.2 |
-1.1 |
0.522 |
2 |
0 |
0 |
0.000 |
| 9 |
37 |
|
G |
11 |
4 |
4136 |
◊ |
E |
x,y,z |
1_555 |
13 |
5 |
4054 |
142.7 |
-0.2 |
0.481 |
0 |
2 |
0 |
0.000 |
38 |
|
B |
13 |
5 |
4156 |
◊ |
F |
x,y-1,z |
1_545 |
10 |
5 |
4151 |
125.6 |
-0.2 |
0.538 |
0 |
2 |
0 |
0.000 |
39 |
|
B |
10 |
4 |
4156 |
◊ |
F |
x,y-1,z+1 |
1_546 |
13 |
5 |
4151 |
119.6 |
-0.5 |
0.504 |
0 |
2 |
0 |
0.000 |
40 |
|
E |
9 |
4 |
4054 |
◊ |
G |
x,y,z-1 |
1_554 |
12 |
4 |
4136 |
119.6 |
-0.5 |
0.492 |
1 |
2 |
0 |
0.000 |
41 |
|
H |
8 |
2 |
3711 |
◊ |
D |
x,y-1,z |
1_545 |
7 |
4 |
3674 |
72.8 |
-0.6 |
0.420 |
0 |
0 |
0 |
0.000 |
42 |
|
C |
4 |
2 |
3795 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
3781 |
36.7 |
-0.9 |
0.296 |
0 |
0 |
0 |
0.000 |
43 |
|
A |
4 |
2 |
3781 |
◊ |
C |
x,y,z-1 |
1_554 |
4 |
2 |
3795 |
34.5 |
-0.8 |
0.327 |
0 |
0 |
0 |
0.000 |
44 |
|
H |
4 |
2 |
3711 |
◊ |
D |
x,y-1,z-1 |
1_544 |
3 |
1 |
3674 |
32.5 |
-0.8 |
0.318 |
0 |
0 |
0 |
0.000 |
| Average: |
85.5 |
-0.6 |
0.422 |
0 |
1 |
0 |
0.000 |
| 10 |
45 |
|
D |
18 |
7 |
3674 |
◊ |
F |
x-1,y,z |
1_455 |
14 |
5 |
4151 |
98.9 |
0.8 |
0.760 |
0 |
0 |
0 |
0.000 |
46 |
|
E |
12 |
5 |
4054 |
◊ |
C |
x-1,y,z-1 |
1_454 |
17 |
8 |
3795 |
96.2 |
0.4 |
0.708 |
0 |
0 |
0 |
0.000 |
47 |
|
G |
12 |
5 |
4136 |
◊ |
A |
x,y,z |
1_555 |
16 |
7 |
3781 |
91.7 |
0.6 |
0.727 |
0 |
0 |
0 |
0.000 |
48 |
|
H |
14 |
7 |
3711 |
◊ |
B |
x,y,z-1 |
1_554 |
12 |
5 |
4156 |
91.3 |
0.9 |
0.750 |
0 |
0 |
0 |
0.000 |
| Average: |
94.5 |
0.7 |
0.736 |
0 |
0 |
0 |
0.000 |
| 11 |
49 |
|
A |
6 |
2 |
3781 |
x |
A |
x-1,y,z |
1_455 |
12 |
3 |
3781 |
58.0 |
-0.2 |
0.599 |
0 |
0 |
0 |
0.000 |
50 |
|
D |
6 |
2 |
3674 |
x |
D |
x-1,y,z |
1_455 |
11 |
3 |
3674 |
57.5 |
-0.2 |
0.603 |
0 |
0 |
0 |
0.000 |
51 |
|
H |
11 |
3 |
3711 |
x |
H |
x-1,y,z |
1_455 |
6 |
2 |
3711 |
57.4 |
-0.3 |
0.590 |
1 |
0 |
0 |
0.000 |
52 |
|
C |
12 |
3 |
3795 |
x |
C |
x-1,y,z |
1_455 |
6 |
2 |
3795 |
57.2 |
-0.2 |
0.599 |
1 |
0 |
0 |
0.000 |
| Average: |
57.5 |
-0.2 |
0.598 |
1 |
0 |
0 |
0.000 |
| 12 |
53 |
|
[CO]A:47 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
3781 |
42.9 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.296 |
54 |
|
[CO]G:47 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
7 |
3 |
3674 |
42.9 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.296 |
55 |
|
[CO]H:47 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
8 |
4 |
3711 |
42.9 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.296 |
56 |
|
[CO]C:47 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
7 |
3 |
3795 |
42.6 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.296 |
57 |
|
[CO]G:48 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
5 |
2 |
4136 |
38.6 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.296 |
58 |
|
[CO]B:47 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
5 |
2 |
4156 |
38.5 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.296 |
59 |
|
[CO]E:47 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
5 |
2 |
4054 |
38.5 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.296 |
60 |
|
[CO]F:47 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
5 |
2 |
4151 |
38.4 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.296 |
| Average: |
40.7 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.296 |
| 13 |
61 |
|
[CO]G:47 |
1 |
1 |
125 |
◊ |
G |
x,y,z |
1_555 |
5 |
2 |
4136 |
40.1 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.248 |
62 |
|
[CO]A:47 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
5 |
2 |
4151 |
40.0 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.248 |
63 |
|
[CO]C:47 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
4156 |
40.0 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.248 |
64 |
|
[CO]H:47 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
5 |
2 |
4054 |
39.8 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.248 |
65 |
|
[CO]G:48 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
3674 |
37.7 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.248 |
66 |
|
[CO]F:47 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
3781 |
37.6 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.248 |
67 |
|
[CO]E:47 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
5 |
2 |
3711 |
37.5 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.248 |
68 |
|
[CO]B:47 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
3795 |
37.3 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.248 |
| Average: |
38.7 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.248 |
| 14 |
69 |
|
E |
6 |
2 |
4054 |
◊ |
F |
x-1,y-1,z |
1_445 |
6 |
3 |
4151 |
38.4 |
0.9 |
0.785 |
0 |
1 |
0 |
0.000 |
70 |
|
E |
6 |
3 |
4054 |
◊ |
F |
x-1,y,z |
1_455 |
6 |
2 |
4151 |
38.3 |
0.9 |
0.784 |
1 |
1 |
0 |
0.000 |
71 |
|
G |
6 |
3 |
4136 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
4156 |
38.2 |
0.9 |
0.779 |
1 |
1 |
0 |
0.000 |
72 |
|
B |
6 |
3 |
4156 |
◊ |
G |
x,y-1,z |
1_545 |
6 |
2 |
4136 |
36.5 |
0.8 |
0.782 |
1 |
1 |
0 |
0.000 |
| Average: |
37.8 |
0.9 |
0.783 |
1 |
1 |
0 |
0.000 |
| 15 |
73 |
|
D |
3 |
1 |
3674 |
◊ |
[CO]G:48 |
x-1,y,z |
1_455 |
1 |
1 |
125 |
31.8 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.000 |
74 |
|
A |
4 |
2 |
3781 |
◊ |
[CO]F:47 |
x-1,y,z |
1_455 |
1 |
1 |
125 |
31.6 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.000 |
75 |
|
[CO]E:47 |
1 |
1 |
125 |
◊ |
H |
x-1,y,z |
1_455 |
4 |
2 |
3711 |
31.3 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.000 |
76 |
|
[CO]B:47 |
1 |
1 |
125 |
◊ |
C |
x-1,y,z |
1_455 |
3 |
1 |
3795 |
31.1 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
31.5 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.000 |
| 16 |
77 |
|
C |
3 |
1 |
3795 |
◊ |
F |
x-1,y,z |
1_455 |
5 |
1 |
4151 |
28.2 |
0.8 |
0.698 |
0 |
1 |
0 |
0.000 |
78 |
|
E |
5 |
1 |
4054 |
◊ |
D |
x-1,y-1,z-1 |
1_444 |
3 |
1 |
3674 |
28.0 |
0.9 |
0.708 |
0 |
1 |
0 |
0.000 |
79 |
|
B |
4 |
1 |
4156 |
◊ |
A |
x-1,y,z+1 |
1_456 |
3 |
1 |
3781 |
27.8 |
0.8 |
0.690 |
0 |
1 |
0 |
0.000 |
80 |
|
H |
3 |
1 |
3711 |
◊ |
G |
x-1,y-1,z |
1_445 |
4 |
1 |
4136 |
25.6 |
0.8 |
0.693 |
0 |
1 |
0 |
0.000 |
| Average: |
27.4 |
0.8 |
0.697 |
0 |
1 |
0 |
0.000 |
| 17 |
81 |
|
D |
2 |
2 |
3674 |
◊ |
A |
x,y,z |
1_555 |
3 |
2 |
3781 |
16.8 |
0.3 |
0.727 |
0 |
0 |
0 |
0.000 |
82 |
|
H |
1 |
1 |
3711 |
◊ |
C |
x-1,y,z-1 |
1_454 |
2 |
2 |
3795 |
6.6 |
0.0 |
0.666 |
0 |
0 |
0 |
0.000 |
83 |
|
D |
2 |
2 |
3674 |
◊ |
A |
x-1,y,z |
1_455 |
1 |
1 |
3781 |
4.9 |
0.0 |
0.680 |
0 |
0 |
0 |
0.000 |
84 |
|
H |
2 |
2 |
3711 |
◊ |
C |
x,y,z-1 |
1_554 |
1 |
1 |
3795 |
4.7 |
0.0 |
0.684 |
0 |
0 |
0 |
0.000 |
| Average: |
8.3 |
0.1 |
0.689 |
0 |
0 |
0 |
0.000 |
| 18 |
85 |
|
[1PE]C:48 |
2 |
1 |
477 |
f |
[CO]C:47 |
x,y,z |
1_555 |
1 |
1 |
125 |
12.2 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.034 |
86 |
|
[1PE]E:48 |
2 |
1 |
474 |
f |
[CO]H:47 |
x,y,z |
1_555 |
1 |
1 |
125 |
11.6 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.034 |
87 |
|
[1PE]A:48 |
2 |
1 |
476 |
f |
[CO]F:47 |
x,y,z |
1_555 |
1 |
1 |
125 |
10.9 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.034 |
88 |
|
[1PE]G:49 |
2 |
1 |
474 |
f |
[CO]G:48 |
x,y,z |
1_555 |
1 |
1 |
125 |
10.6 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.034 |
| Average: |
11.3 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.034 |
| 19 |
89 |
|
[1PE]A:48 |
2 |
1 |
476 |
◊ |
[CO]A:47 |
x,y,z |
1_555 |
1 |
1 |
125 |
12.1 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.032 |
90 |
|
[1PE]G:49 |
2 |
1 |
474 |
◊ |
[CO]G:47 |
x,y,z |
1_555 |
1 |
1 |
125 |
11.8 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.032 |
91 |
|
[1PE]C:48 |
2 |
1 |
477 |
◊ |
[CO]B:47 |
x,y,z |
1_555 |
1 |
1 |
125 |
11.1 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.032 |
92 |
|
[1PE]E:48 |
2 |
1 |
474 |
◊ |
[CO]E:47 |
x,y,z |
1_555 |
1 |
1 |
125 |
10.2 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.032 |
| Average: |
11.3 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.032 |
|