| ## |
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 |
|
H |
58 |
18 |
15356 |
◊ |
A |
x,y,z |
1_555 |
57 |
18 |
15456 |
509.9 |
-7.0 |
0.246 |
6 |
0 |
0 |
0.163 |
2 |
|
E |
52 |
15 |
15365 |
◊ |
D |
x,y,z |
1_555 |
55 |
15 |
15492 |
498.2 |
-7.7 |
0.191 |
6 |
0 |
0 |
0.163 |
3 |
|
F |
52 |
16 |
15726 |
◊ |
C |
x,y,z |
1_555 |
51 |
15 |
15498 |
486.0 |
-7.2 |
0.198 |
6 |
0 |
0 |
0.163 |
4 |
|
G |
50 |
16 |
15810 |
◊ |
B |
x,y,z |
1_555 |
53 |
15 |
15876 |
475.1 |
-6.9 |
0.230 |
2 |
0 |
0 |
0.163 |
| Average: |
492.3 |
-7.2 |
0.216 |
5 |
0 |
0 |
0.163 |
| 2 |
5 |
|
C |
61 |
17 |
15498 |
◊ |
E |
-x+1,y-1/2,-z |
2_645 |
51 |
14 |
15365 |
465.3 |
-5.1 |
0.367 |
3 |
0 |
0 |
0.000 |
6 |
|
D |
59 |
16 |
15492 |
◊ |
F |
-x+1,y-1/2,-z |
2_645 |
49 |
16 |
15726 |
461.4 |
-5.8 |
0.316 |
2 |
0 |
0 |
0.000 |
| Average: |
463.4 |
-5.4 |
0.342 |
3 |
0 |
0 |
0.000 |
| 3 |
7 |
|
D |
52 |
14 |
15492 |
◊ |
A |
x,y,z |
1_555 |
48 |
16 |
15456 |
443.3 |
5.3 |
0.975 |
11 |
12 |
0 |
0.000 |
8 |
|
C |
48 |
15 |
15498 |
◊ |
B |
x,y,z |
1_555 |
44 |
15 |
15876 |
441.6 |
5.2 |
0.973 |
11 |
14 |
0 |
0.000 |
| Average: |
442.4 |
5.3 |
0.974 |
11 |
13 |
0 |
0.000 |
| 4 |
9 |
|
[MMK]F:1358 |
21 |
1 |
546 |
f |
F |
x,y,z |
1_555 |
63 |
19 |
15726 |
392.6 |
-3.5 |
0.689 |
6 |
0 |
0 |
0.159 |
10 |
|
[MMK]B:1358 |
21 |
1 |
547 |
f |
B |
x,y,z |
1_555 |
63 |
21 |
15876 |
392.3 |
-3.4 |
0.721 |
4 |
0 |
0 |
0.159 |
11 |
|
[MMK]E:1358 |
22 |
1 |
542 |
f |
E |
x,y,z |
1_555 |
60 |
19 |
15365 |
390.5 |
-3.4 |
0.685 |
4 |
0 |
0 |
0.159 |
12 |
|
[MMK]C:1358 |
22 |
1 |
542 |
f |
C |
x,y,z |
1_555 |
63 |
21 |
15498 |
388.6 |
-3.6 |
0.662 |
4 |
0 |
0 |
0.159 |
13 |
|
[MMK]D:1358 |
21 |
1 |
537 |
f |
D |
x,y,z |
1_555 |
63 |
20 |
15492 |
385.8 |
-3.2 |
0.695 |
4 |
0 |
0 |
0.159 |
14 |
|
[MMK]H:1358 |
21 |
1 |
539 |
f |
H |
x,y,z |
1_555 |
63 |
20 |
15356 |
384.7 |
-3.1 |
0.713 |
4 |
0 |
0 |
0.159 |
15 |
|
[MMK]G:1358 |
21 |
1 |
547 |
f |
G |
x,y,z |
1_555 |
66 |
20 |
15810 |
384.3 |
-3.2 |
0.705 |
5 |
0 |
0 |
0.159 |
16 |
|
[MMK]A:1358 |
22 |
1 |
540 |
f |
A |
x,y,z |
1_555 |
62 |
20 |
15456 |
381.6 |
-3.3 |
0.690 |
5 |
0 |
0 |
0.159 |
| Average: |
387.5 |
-3.3 |
0.695 |
5 |
0 |
0 |
0.159 |
| 5 |
17 |
|
G |
38 |
11 |
15810 |
◊ |
B |
-x+2,y-1/2,-z+1 |
2_746 |
41 |
11 |
15876 |
356.7 |
-5.0 |
0.242 |
2 |
0 |
0 |
0.000 |
18 |
|
H |
35 |
8 |
15356 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
33 |
8 |
15456 |
297.5 |
-2.9 |
0.351 |
3 |
0 |
0 |
0.000 |
| Average: |
327.1 |
-4.0 |
0.297 |
3 |
0 |
0 |
0.000 |
| 6 |
19 |
|
H |
25 |
7 |
15356 |
◊ |
B |
x,y,z |
1_555 |
26 |
8 |
15876 |
228.0 |
0.8 |
0.804 |
1 |
2 |
0 |
0.000 |
| 7 |
20 |
|
B |
20 |
10 |
15876 |
◊ |
F |
x,y-1,z |
1_545 |
17 |
6 |
15726 |
162.7 |
-1.6 |
0.446 |
0 |
0 |
0 |
0.000 |
21 |
|
H |
17 |
5 |
15356 |
◊ |
D |
x,y-1,z |
1_545 |
18 |
8 |
15492 |
145.5 |
-1.1 |
0.494 |
0 |
0 |
0 |
0.000 |
22 |
|
A |
15 |
7 |
15456 |
◊ |
E |
x,y-1,z |
1_545 |
16 |
5 |
15365 |
137.7 |
-1.2 |
0.446 |
0 |
0 |
0 |
0.000 |
23 |
|
G |
14 |
5 |
15810 |
◊ |
C |
x,y-1,z |
1_545 |
15 |
6 |
15498 |
112.3 |
-1.9 |
0.361 |
0 |
0 |
0 |
0.000 |
| Average: |
139.5 |
-1.4 |
0.437 |
0 |
0 |
0 |
0.000 |
| 8 |
24 |
|
H |
17 |
5 |
15356 |
◊ |
B |
-x+2,y-1/2,-z+1 |
2_746 |
17 |
5 |
15876 |
155.3 |
-3.6 |
0.161 |
0 |
0 |
0 |
0.000 |
25 |
|
G |
18 |
7 |
15810 |
◊ |
A |
-x+2,y-1/2,-z+1 |
2_746 |
18 |
6 |
15456 |
154.6 |
-3.1 |
0.232 |
0 |
0 |
0 |
0.000 |
| Average: |
154.9 |
-3.3 |
0.196 |
0 |
0 |
0 |
0.000 |
| 9 |
26 |
|
D |
17 |
8 |
15492 |
◊ |
G |
x-1,y+1,z |
1_465 |
14 |
4 |
15810 |
150.1 |
0.9 |
0.741 |
1 |
0 |
0 |
0.000 |
27 |
|
H |
9 |
4 |
15356 |
◊ |
C |
x,y-1,z |
1_545 |
11 |
5 |
15498 |
71.8 |
0.5 |
0.766 |
1 |
1 |
0 |
0.000 |
| Average: |
110.9 |
0.7 |
0.754 |
1 |
1 |
0 |
0.000 |
| 10 |
28 |
|
F |
13 |
3 |
15726 |
◊ |
E |
x,y,z |
1_555 |
16 |
4 |
15365 |
122.1 |
-1.6 |
0.409 |
0 |
0 |
0 |
0.000 |
| 11 |
29 |
|
C |
11 |
3 |
15498 |
◊ |
A |
x,y,z |
1_555 |
12 |
3 |
15456 |
89.4 |
-1.6 |
0.331 |
0 |
0 |
0 |
0.000 |
| 12 |
30 |
|
[NI]H:1362 |
1 |
1 |
115 |
f |
H |
x,y,z |
1_555 |
20 |
9 |
15356 |
81.9 |
-9.7 |
0.000 |
0 |
0 |
0 |
0.100 |
| 13 |
31 |
|
[NI]D:1362 |
1 |
1 |
115 |
f |
D |
x,y,z |
1_555 |
18 |
12 |
15492 |
78.5 |
-10.0 |
0.000 |
0 |
0 |
0 |
0.157 |
| 14 |
32 |
|
[NI]A:1362 |
1 |
1 |
115 |
f |
A |
x,y,z |
1_555 |
17 |
8 |
15456 |
70.6 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.175 |
33 |
|
[NI]C:1361 |
1 |
1 |
115 |
f |
C |
x,y,z |
1_555 |
17 |
8 |
15498 |
70.0 |
-8.9 |
0.000 |
0 |
0 |
0 |
0.175 |
34 |
|
[NI]D:1361 |
1 |
1 |
115 |
f |
D |
x,y,z |
1_555 |
18 |
8 |
15492 |
69.4 |
-8.5 |
0.000 |
0 |
0 |
0 |
0.175 |
35 |
|
[NI]B:1361 |
1 |
1 |
115 |
f |
B |
x,y,z |
1_555 |
15 |
8 |
15876 |
69.3 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.175 |
36 |
|
[NI]H:1363 |
1 |
1 |
115 |
f |
H |
x,y,z |
1_555 |
18 |
7 |
15356 |
68.6 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.175 |
| Average: |
69.6 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.175 |
| 15 |
37 |
|
A |
8 |
4 |
15456 |
◊ |
G |
x-1,y,z |
1_455 |
9 |
3 |
15810 |
69.0 |
1.3 |
0.863 |
0 |
0 |
0 |
0.000 |
| 16 |
38 |
|
[NI]H:1361 |
1 |
1 |
115 |
cf |
H |
x,y,z |
1_555 |
5 |
2 |
15356 |
58.3 |
-10.7 |
0.000 |
0 |
0 |
0 |
0.180 |
39 |
|
[NI]A:1361 |
1 |
1 |
115 |
f |
A |
x,y,z |
1_555 |
8 |
2 |
15456 |
53.4 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.180 |
| Average: |
55.8 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.180 |
| 17 |
40 |
|
[NI]G:1360 |
1 |
1 |
115 |
f |
G |
x,y,z |
1_555 |
10 |
5 |
15810 |
54.2 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.150 |
41 |
|
[NI]B:1360 |
1 |
1 |
115 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
15876 |
52.6 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.150 |
42 |
|
[NI]H:1360 |
1 |
1 |
115 |
f |
H |
x,y,z |
1_555 |
11 |
5 |
15356 |
52.5 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.150 |
43 |
|
[NI]D:1360 |
1 |
1 |
115 |
f |
D |
x,y,z |
1_555 |
10 |
5 |
15492 |
52.1 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.150 |
44 |
|
[NI]A:1360 |
1 |
1 |
115 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
15456 |
51.7 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.150 |
| Average: |
52.6 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.150 |
| 18 |
45 |
|
[NI]C:1360 |
1 |
1 |
115 |
f |
C |
x,y,z |
1_555 |
8 |
4 |
15498 |
49.5 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.023 |
| 19 |
46 |
|
[MN]F:1357 |
1 |
1 |
123 |
f |
F |
x,y,z |
1_555 |
11 |
6 |
15726 |
46.6 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.123 |
47 |
|
[MN]E:1357 |
1 |
1 |
123 |
f |
E |
x,y,z |
1_555 |
11 |
6 |
15365 |
46.4 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.123 |
48 |
|
[MN]B:1357 |
1 |
1 |
123 |
f |
B |
x,y,z |
1_555 |
12 |
6 |
15876 |
46.1 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.123 |
49 |
|
[MN]A:1357 |
1 |
1 |
123 |
f |
A |
x,y,z |
1_555 |
11 |
6 |
15456 |
45.9 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.123 |
50 |
|
[MN]C:1357 |
1 |
1 |
123 |
f |
C |
x,y,z |
1_555 |
13 |
7 |
15498 |
45.4 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.123 |
51 |
|
[MN]G:1357 |
1 |
1 |
123 |
f |
G |
x,y,z |
1_555 |
12 |
7 |
15810 |
45.4 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.123 |
52 |
|
[MN]H:1357 |
1 |
1 |
123 |
f |
H |
x,y,z |
1_555 |
11 |
6 |
15356 |
45.2 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.123 |
53 |
|
[MN]D:1357 |
1 |
1 |
123 |
f |
D |
x,y,z |
1_555 |
12 |
7 |
15492 |
45.2 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.123 |
| Average: |
45.8 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.123 |
| 20 |
54 |
|
[MMK]B:1358 |
5 |
1 |
547 |
f |
[MN]B:1357 |
x,y,z |
1_555 |
1 |
1 |
123 |
42.9 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.079 |
55 |
|
[MMK]G:1358 |
6 |
1 |
547 |
f |
[MN]G:1357 |
x,y,z |
1_555 |
1 |
1 |
123 |
42.6 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.079 |
56 |
|
[MMK]C:1358 |
5 |
1 |
542 |
f |
[MN]C:1357 |
x,y,z |
1_555 |
1 |
1 |
123 |
42.6 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.079 |
57 |
|
[MMK]H:1358 |
5 |
1 |
539 |
f |
[MN]H:1357 |
x,y,z |
1_555 |
1 |
1 |
123 |
42.5 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.079 |
58 |
|
[MMK]D:1358 |
5 |
1 |
537 |
f |
[MN]D:1357 |
x,y,z |
1_555 |
1 |
1 |
123 |
42.5 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.079 |
59 |
|
[MMK]A:1358 |
5 |
1 |
540 |
f |
[MN]A:1357 |
x,y,z |
1_555 |
1 |
1 |
123 |
42.5 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.079 |
60 |
|
[MMK]E:1358 |
5 |
1 |
542 |
f |
[MN]E:1357 |
x,y,z |
1_555 |
1 |
1 |
123 |
42.0 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.079 |
61 |
|
[MMK]F:1358 |
5 |
1 |
546 |
f |
[MN]F:1357 |
x,y,z |
1_555 |
1 |
1 |
123 |
41.6 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.079 |
| Average: |
42.4 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.079 |
| 21 |
62 |
|
[NI]A:1360 |
1 |
1 |
115 |
◊ |
H |
x,y,z |
1_555 |
3 |
1 |
15356 |
32.2 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.056 |
63 |
|
[NI]D:1360 |
1 |
1 |
115 |
◊ |
E |
x,y,z |
1_555 |
2 |
1 |
15365 |
27.3 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.056 |
64 |
|
[NI]H:1360 |
1 |
1 |
115 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
15456 |
26.6 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.056 |
65 |
|
[NI]G:1360 |
1 |
1 |
115 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
15876 |
21.5 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.056 |
66 |
|
[NI]B:1360 |
1 |
1 |
115 |
◊ |
G |
x,y,z |
1_555 |
2 |
1 |
15810 |
15.3 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.056 |
| Average: |
24.6 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.056 |
| 22 |
67 |
|
H |
3 |
1 |
15356 |
◊ |
[NI]C:1360 |
x,y-1,z |
1_545 |
1 |
1 |
115 |
31.4 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.000 |
| 23 |
68 |
|
E |
3 |
3 |
15365 |
◊ |
C |
x,y,z |
1_555 |
5 |
4 |
15498 |
28.9 |
0.6 |
0.445 |
0 |
0 |
0 |
0.000 |
| 24 |
69 |
|
H |
3 |
1 |
15356 |
◊ |
G |
x,y,z |
1_555 |
4 |
2 |
15810 |
22.6 |
0.0 |
0.663 |
0 |
0 |
0 |
0.000 |
| 25 |
70 |
|
[NI]A:1362 |
1 |
1 |
115 |
◊ |
G |
x-1,y,z |
1_455 |
1 |
1 |
15810 |
15.7 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.000 |
| 26 |
71 |
|
[NI]D:1362 |
1 |
1 |
115 |
f |
[MMK]D:1358 |
x,y,z |
1_555 |
3 |
1 |
537 |
12.5 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.020 |
| 27 |
72 |
|
G |
1 |
1 |
15810 |
◊ |
B |
x,y-1,z |
1_545 |
2 |
1 |
15876 |
11.0 |
0.2 |
0.410 |
0 |
0 |
0 |
0.000 |
73 |
|
H |
1 |
1 |
15356 |
◊ |
A |
x,y-1,z |
1_545 |
1 |
1 |
15456 |
9.0 |
0.2 |
0.459 |
0 |
0 |
0 |
0.000 |
| Average: |
10.0 |
0.2 |
0.435 |
0 |
0 |
0 |
0.000 |
| 28 |
74 |
|
[NI]B:1361 |
1 |
1 |
115 |
◊ |
H |
x,y,z |
1_555 |
3 |
1 |
15356 |
10.4 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.000 |
| 29 |
75 |
|
D |
2 |
1 |
15492 |
◊ |
B |
x-1,y,z |
1_455 |
2 |
1 |
15876 |
8.7 |
-0.3 |
0.373 |
0 |
0 |
0 |
0.000 |
| 30 |
76 |
|
G |
2 |
1 |
15810 |
◊ |
F |
x,y-1,z |
1_545 |
1 |
1 |
15726 |
7.5 |
0.2 |
0.609 |
0 |
0 |
0 |
0.000 |
|