| ## |
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 |
|
D |
67 |
16 |
9735 |
◊ |
C |
x,y,z |
1_555 |
60 |
15 |
9884 |
581.3 |
-7.0 |
0.127 |
6 |
1 |
0 |
0.186 |
2 |
|
B |
63 |
16 |
9947 |
◊ |
A |
x,y,z |
1_555 |
62 |
17 |
9889 |
563.3 |
-7.6 |
0.106 |
8 |
1 |
0 |
0.186 |
3 |
|
D |
61 |
16 |
9735 |
◊ |
B |
x,y,z |
1_555 |
60 |
16 |
9947 |
562.8 |
-6.8 |
0.133 |
4 |
0 |
0 |
0.186 |
4 |
|
C |
60 |
16 |
9884 |
◊ |
A |
x,y,z |
1_555 |
59 |
15 |
9889 |
552.9 |
-7.6 |
0.092 |
5 |
0 |
0 |
0.186 |
| Average: |
565.1 |
-7.2 |
0.115 |
6 |
1 |
0 |
0.186 |
| 2 |
5 |
|
B |
39 |
12 |
9947 |
◊ |
C |
x-1/2,-y-1/2,-z |
8_445 |
42 |
15 |
9884 |
412.6 |
-7.5 |
0.049 |
3 |
1 |
0 |
0.000 |
6 |
|
A |
43 |
17 |
9889 |
◊ |
D |
-x-1/2,-y-1/2,z-1/2 |
6_444 |
43 |
14 |
9735 |
402.2 |
-7.3 |
0.062 |
1 |
0 |
0 |
0.000 |
| Average: |
407.4 |
-7.4 |
0.056 |
2 |
1 |
0 |
0.000 |
| 3 |
7 |
|
[581]A:304 |
21 |
1 |
438 |
f |
A |
x,y,z |
1_555 |
41 |
14 |
9889 |
268.7 |
-1.8 |
0.249 |
2 |
0 |
0 |
0.026 |
8 |
|
[581]C:304 |
21 |
1 |
442 |
f |
C |
x,y,z |
1_555 |
46 |
15 |
9884 |
262.0 |
-0.3 |
0.371 |
2 |
0 |
0 |
0.026 |
9 |
|
[581]B:304 |
21 |
1 |
432 |
f |
B |
x,y,z |
1_555 |
41 |
14 |
9947 |
259.2 |
-0.7 |
0.329 |
2 |
0 |
0 |
0.026 |
| Average: |
263.3 |
-0.9 |
0.316 |
2 |
0 |
0 |
0.026 |
| 4 |
10 |
|
[581]D:304 |
21 |
1 |
432 |
f |
D |
x,y,z |
1_555 |
41 |
14 |
9735 |
258.6 |
-1.2 |
0.295 |
2 |
0 |
0 |
0.010 |
| 5 |
11 |
|
B |
29 |
8 |
9947 |
◊ |
B |
x,-y,-z |
4_555 |
29 |
8 |
9947 |
231.9 |
0.9 |
0.706 |
4 |
6 |
0 |
0.000 |
12 |
|
D |
30 |
8 |
9735 |
◊ |
A |
x,-y,-z |
4_555 |
26 |
7 |
9889 |
230.5 |
1.3 |
0.735 |
4 |
8 |
0 |
0.000 |
13 |
|
C |
27 |
6 |
9884 |
◊ |
C |
x,-y,-z |
4_555 |
27 |
6 |
9884 |
217.0 |
0.7 |
0.675 |
4 |
8 |
0 |
0.000 |
| Average: |
226.5 |
1.0 |
0.705 |
4 |
7 |
0 |
0.000 |
| 6 |
14 |
|
[581]C:303 |
20 |
1 |
463 |
f |
C |
x,y,z |
1_555 |
39 |
19 |
9884 |
229.6 |
0.3 |
0.364 |
5 |
0 |
0 |
0.033 |
15 |
|
[581]A:303 |
19 |
1 |
465 |
f |
A |
x,y,z |
1_555 |
38 |
20 |
9889 |
223.8 |
1.2 |
0.456 |
5 |
0 |
0 |
0.033 |
16 |
|
[581]D:303 |
19 |
1 |
464 |
f |
D |
x,y,z |
1_555 |
29 |
15 |
9735 |
208.2 |
1.0 |
0.399 |
6 |
0 |
0 |
0.033 |
17 |
|
[581]B:303 |
19 |
1 |
462 |
f |
B |
x,y,z |
1_555 |
37 |
17 |
9947 |
202.7 |
-0.4 |
0.380 |
4 |
0 |
0 |
0.033 |
| Average: |
216.1 |
0.5 |
0.400 |
5 |
0 |
0 |
0.033 |
| 7 |
18 |
|
C |
26 |
7 |
9884 |
◊ |
A |
x,-y,-z |
4_555 |
25 |
7 |
9889 |
205.7 |
0.5 |
0.659 |
1 |
1 |
0 |
0.000 |
19 |
|
D |
21 |
7 |
9735 |
◊ |
B |
x,-y,-z |
4_555 |
20 |
8 |
9947 |
178.0 |
1.7 |
0.755 |
1 |
1 |
0 |
0.000 |
| Average: |
191.8 |
1.1 |
0.707 |
1 |
1 |
0 |
0.000 |
| 8 |
20 |
|
[581]C:304 |
16 |
1 |
442 |
f |
[581]C:303 |
x,y,z |
1_555 |
17 |
1 |
463 |
106.6 |
5.0 |
0.571 |
0 |
0 |
0 |
0.000 |
21 |
|
[581]B:304 |
16 |
1 |
432 |
f |
[581]B:303 |
x,y,z |
1_555 |
19 |
1 |
462 |
105.1 |
4.6 |
0.531 |
0 |
0 |
0 |
0.000 |
22 |
|
[581]A:304 |
16 |
1 |
438 |
f |
[581]A:303 |
x,y,z |
1_555 |
18 |
1 |
465 |
103.8 |
4.6 |
0.537 |
0 |
0 |
0 |
0.000 |
| Average: |
105.2 |
4.8 |
0.547 |
0 |
0 |
0 |
0.000 |
| 9 |
23 |
|
[581]D:304 |
17 |
1 |
432 |
f |
[581]D:303 |
x,y,z |
1_555 |
18 |
1 |
464 |
101.0 |
4.5 |
0.511 |
0 |
0 |
0 |
0.000 |
| 10 |
24 |
|
[SO4]B:302 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
14 |
6 |
9947 |
98.1 |
-15.7 |
0.742 |
6 |
0 |
0 |
0.086 |
| 11 |
25 |
|
[SO4]C:302 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
14 |
6 |
9884 |
95.5 |
-15.1 |
0.697 |
4 |
0 |
0 |
0.080 |
| 12 |
26 |
|
[SO4]D:302 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
15 |
6 |
9735 |
95.3 |
-14.3 |
0.759 |
5 |
0 |
0 |
0.078 |
| 13 |
27 |
|
[SO4]C:301 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
12 |
6 |
9884 |
94.4 |
-13.0 |
0.851 |
6 |
0 |
0 |
0.074 |
| 14 |
28 |
|
[SO4]A:302 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
17 |
6 |
9889 |
92.5 |
-14.8 |
0.689 |
6 |
0 |
0 |
0.082 |
| 15 |
29 |
|
[SO4]B:301 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
16 |
8 |
9947 |
92.4 |
-12.2 |
0.856 |
5 |
0 |
0 |
0.068 |
| 16 |
30 |
|
[SO4]D:301 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
12 |
5 |
9735 |
91.9 |
-12.3 |
0.871 |
5 |
0 |
0 |
0.068 |
| 17 |
31 |
|
[SO4]A:301 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
9889 |
91.7 |
-12.1 |
0.875 |
4 |
0 |
0 |
0.066 |
| 18 |
32 |
|
[MN]A:306 |
1 |
1 |
123 |
f |
A |
x,y,z |
1_555 |
11 |
6 |
9889 |
50.4 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.058 |
33 |
|
[MN]C:306 |
1 |
1 |
123 |
f |
C |
x,y,z |
1_555 |
12 |
6 |
9884 |
49.6 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.058 |
34 |
|
[MN]D:306 |
1 |
1 |
123 |
f |
D |
x,y,z |
1_555 |
12 |
6 |
9735 |
49.1 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.058 |
35 |
|
[MN]B:306 |
1 |
1 |
123 |
f |
B |
x,y,z |
1_555 |
12 |
6 |
9947 |
49.0 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.058 |
| Average: |
49.5 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.058 |
| 19 |
36 |
|
C |
6 |
2 |
9884 |
◊ |
C |
-x,y,-z+1/2 |
3_555 |
6 |
2 |
9884 |
49.6 |
1.1 |
0.816 |
0 |
0 |
0 |
0.000 |
| 20 |
37 |
|
[MN]A:305 |
1 |
1 |
123 |
f |
A |
x,y,z |
1_555 |
10 |
7 |
9889 |
40.3 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.061 |
38 |
|
[MN]C:305 |
1 |
1 |
123 |
f |
C |
x,y,z |
1_555 |
10 |
7 |
9884 |
39.9 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.061 |
39 |
|
[MN]D:305 |
1 |
1 |
123 |
f |
D |
x,y,z |
1_555 |
7 |
5 |
9735 |
39.7 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.061 |
40 |
|
[MN]B:305 |
1 |
1 |
123 |
f |
B |
x,y,z |
1_555 |
8 |
5 |
9947 |
39.5 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.061 |
| Average: |
39.9 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.061 |
| 21 |
41 |
|
[MN]B:306 |
1 |
1 |
123 |
cf |
[581]B:303 |
x,y,z |
1_555 |
4 |
1 |
462 |
39.6 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.035 |
42 |
|
[MN]A:306 |
1 |
1 |
123 |
f |
[581]A:303 |
x,y,z |
1_555 |
4 |
1 |
465 |
39.4 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.035 |
43 |
|
[MN]D:306 |
1 |
1 |
123 |
f |
[581]D:303 |
x,y,z |
1_555 |
4 |
1 |
464 |
39.0 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.035 |
44 |
|
[MN]C:306 |
1 |
1 |
123 |
f |
[581]C:303 |
x,y,z |
1_555 |
4 |
1 |
463 |
38.9 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.035 |
| Average: |
39.2 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.035 |
| 22 |
45 |
|
B |
5 |
3 |
9947 |
◊ |
C |
-x-1/2,-y-1/2,z-1/2 |
6_444 |
7 |
4 |
9884 |
36.9 |
0.7 |
0.762 |
0 |
0 |
0 |
0.000 |
46 |
|
D |
6 |
3 |
9735 |
◊ |
A |
x-1/2,-y-1/2,-z |
8_445 |
5 |
3 |
9889 |
18.7 |
0.7 |
0.763 |
0 |
0 |
0 |
0.000 |
| Average: |
27.8 |
0.7 |
0.763 |
0 |
0 |
0 |
0.000 |
| 23 |
47 |
|
[MN]B:305 |
1 |
1 |
123 |
f |
[581]B:303 |
x,y,z |
1_555 |
4 |
1 |
462 |
36.8 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.022 |
48 |
|
[MN]A:305 |
1 |
1 |
123 |
f |
[581]A:303 |
x,y,z |
1_555 |
4 |
1 |
465 |
36.5 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.022 |
49 |
|
[MN]C:305 |
1 |
1 |
123 |
f |
[581]C:303 |
x,y,z |
1_555 |
4 |
1 |
463 |
36.2 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.022 |
50 |
|
[MN]D:305 |
1 |
1 |
123 |
f |
[581]D:303 |
x,y,z |
1_555 |
4 |
1 |
464 |
36.1 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.022 |
| Average: |
36.4 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.022 |
| 24 |
51 |
|
[MN]A:306 |
1 |
1 |
123 |
f |
[MN]A:305 |
x,y,z |
1_555 |
1 |
1 |
123 |
16.1 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.008 |
| 25 |
52 |
|
[MN]C:306 |
1 |
1 |
123 |
f |
[MN]C:305 |
x,y,z |
1_555 |
1 |
1 |
123 |
15.8 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.007 |
| 26 |
53 |
|
[581]D:304 |
2 |
1 |
432 |
f |
[SO4]D:302 |
x,y,z |
1_555 |
3 |
1 |
185 |
15.5 |
-1.6 |
0.629 |
0 |
0 |
0 |
0.007 |
| 27 |
54 |
|
[MN]D:306 |
1 |
1 |
123 |
f |
[MN]D:305 |
x,y,z |
1_555 |
1 |
1 |
123 |
15.5 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.007 |
| 28 |
55 |
|
[MN]B:306 |
1 |
1 |
123 |
f |
[MN]B:305 |
x,y,z |
1_555 |
1 |
1 |
123 |
15.5 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.007 |
| 29 |
56 |
|
[581]C:304 |
1 |
1 |
442 |
f |
[SO4]C:302 |
x,y,z |
1_555 |
2 |
1 |
185 |
14.0 |
-1.5 |
0.605 |
0 |
0 |
0 |
0.007 |
| 30 |
57 |
|
[581]A:304 |
1 |
1 |
438 |
f |
[SO4]A:302 |
x,y,z |
1_555 |
3 |
1 |
184 |
11.3 |
-1.6 |
0.435 |
0 |
0 |
0 |
0.008 |
| 31 |
58 |
|
[MN]C:305 |
1 |
1 |
123 |
f |
[581]C:304 |
x,y,z |
1_555 |
2 |
1 |
442 |
9.8 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.000 |
59 |
|
[MN]B:305 |
1 |
1 |
123 |
f |
[581]B:304 |
x,y,z |
1_555 |
3 |
1 |
432 |
9.7 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
60 |
|
[MN]D:305 |
1 |
1 |
123 |
f |
[581]D:304 |
x,y,z |
1_555 |
2 |
1 |
432 |
8.4 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.000 |
61 |
|
[MN]A:305 |
1 |
1 |
123 |
f |
[581]A:304 |
x,y,z |
1_555 |
2 |
1 |
438 |
7.7 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
8.9 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.001 |
| 32 |
62 |
|
[581]B:304 |
1 |
1 |
432 |
f |
[SO4]B:302 |
x,y,z |
1_555 |
1 |
1 |
185 |
5.6 |
-0.8 |
0.436 |
0 |
0 |
0 |
0.004 |
| 33 |
63 |
|
[MN]B:306 |
1 |
1 |
123 |
f |
[581]B:304 |
x,y,z |
1_555 |
2 |
1 |
432 |
4.9 |
0.0 |
0.000 |
0 |
0 |
0 |
0.000 |
64 |
|
[MN]C:306 |
1 |
1 |
123 |
f |
[581]C:304 |
x,y,z |
1_555 |
2 |
1 |
442 |
3.4 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.000 |
65 |
|
[MN]D:306 |
1 |
1 |
123 |
f |
[581]D:304 |
x,y,z |
1_555 |
2 |
1 |
432 |
3.3 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.000 |
66 |
|
[MN]A:306 |
1 |
1 |
123 |
f |
[581]A:304 |
x,y,z |
1_555 |
2 |
1 |
438 |
0.4 |
0.0 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
3.0 |
0.0 |
0.000 |
0 |
0 |
0 |
0.000 |
| 34 |
67 |
|
D |
1 |
1 |
9735 |
◊ |
D |
-x-1,y,-z+1/2 |
3_455 |
1 |
1 |
9735 |
4.6 |
0.3 |
0.847 |
0 |
0 |
0 |
0.000 |
| 35 |
68 |
|
A |
1 |
1 |
9889 |
◊ |
A |
-x,y,-z-1/2 |
3_554 |
1 |
1 |
9889 |
2.3 |
-0.1 |
0.432 |
0 |
0 |
0 |
0.000 |
| 36 |
69 |
|
[SO4]A:301 |
1 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
9884 |
0.2 |
-0.0 |
0.819 |
0 |
0 |
0 |
0.000 |
|