| ## |
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 |
|
E |
64 |
17 |
2308 |
◊ |
A |
x,y,z |
1_555 |
83 |
24 |
3637 |
641.4 |
-4.7 |
0.682 |
11 |
6 |
0 |
0.000 |
2 |
|
G |
60 |
16 |
2219 |
◊ |
C |
x,y,z |
1_555 |
82 |
23 |
3616 |
637.9 |
-4.9 |
0.679 |
11 |
5 |
0 |
0.000 |
| Average: |
639.6 |
-4.8 |
0.680 |
11 |
6 |
0 |
0.000 |
| 2 |
3 |
|
G |
31 |
9 |
2219 |
◊ |
D |
x,y,z |
1_555 |
45 |
14 |
3662 |
357.3 |
-3.5 |
0.549 |
7 |
2 |
0 |
0.000 |
4 |
|
E |
29 |
9 |
2308 |
◊ |
B |
x,y,z |
1_555 |
46 |
14 |
3653 |
351.7 |
-3.4 |
0.550 |
7 |
2 |
0 |
0.000 |
| Average: |
354.5 |
-3.4 |
0.549 |
7 |
2 |
0 |
0.000 |
| 3 |
5 |
|
G |
30 |
7 |
2219 |
◊ |
D |
x,y-1,z |
1_545 |
39 |
12 |
3662 |
318.2 |
-2.8 |
0.625 |
4 |
4 |
0 |
0.000 |
6 |
|
B |
40 |
13 |
3653 |
◊ |
E |
x,y-1,z |
1_545 |
32 |
8 |
2308 |
303.1 |
-2.2 |
0.680 |
4 |
4 |
0 |
0.000 |
| Average: |
310.6 |
-2.5 |
0.653 |
4 |
4 |
0 |
0.000 |
| 4 |
7 |
|
D |
33 |
9 |
3662 |
◊ |
B |
x-1,y+1,z |
1_465 |
28 |
9 |
3653 |
244.8 |
-1.4 |
0.350 |
1 |
0 |
0 |
0.000 |
8 |
|
D |
28 |
9 |
3662 |
◊ |
B |
x-1,y+1,z+1 |
1_466 |
32 |
9 |
3653 |
242.6 |
-1.7 |
0.335 |
1 |
0 |
0 |
0.000 |
9 |
|
C |
27 |
8 |
3616 |
◊ |
A |
x,y,z |
1_555 |
30 |
9 |
3637 |
242.3 |
-1.5 |
0.326 |
1 |
0 |
0 |
0.000 |
10 |
|
A |
28 |
9 |
3637 |
◊ |
C |
x,y,z-1 |
1_554 |
31 |
9 |
3616 |
240.9 |
-1.6 |
0.338 |
1 |
0 |
0 |
0.000 |
| Average: |
242.7 |
-1.5 |
0.337 |
1 |
0 |
0 |
0.000 |
| 5 |
11 |
|
D |
27 |
11 |
3662 |
◊ |
C |
x-1,y+1,z |
1_465 |
23 |
10 |
3616 |
208.9 |
0.2 |
0.668 |
2 |
0 |
0 |
0.000 |
12 |
|
D |
24 |
9 |
3662 |
◊ |
C |
x-1,y,z |
1_455 |
26 |
10 |
3616 |
208.4 |
0.3 |
0.683 |
2 |
0 |
0 |
0.000 |
13 |
|
A |
21 |
9 |
3637 |
◊ |
B |
x-1,y+1,z |
1_465 |
24 |
11 |
3653 |
204.8 |
0.5 |
0.692 |
2 |
0 |
0 |
0.000 |
14 |
|
A |
24 |
10 |
3637 |
◊ |
B |
x-1,y,z |
1_455 |
23 |
9 |
3653 |
203.8 |
0.2 |
0.653 |
2 |
0 |
0 |
0.000 |
| Average: |
206.5 |
0.3 |
0.674 |
2 |
0 |
0 |
0.000 |
| 6 |
15 |
|
B |
22 |
8 |
3653 |
◊ |
A |
x,y-1,z |
1_545 |
16 |
7 |
3637 |
159.7 |
-0.5 |
0.535 |
0 |
0 |
0 |
0.000 |
16 |
|
C |
16 |
7 |
3616 |
◊ |
D |
x,y-1,z |
1_545 |
22 |
8 |
3662 |
159.1 |
-0.6 |
0.528 |
0 |
0 |
0 |
0.000 |
17 |
|
D |
14 |
6 |
3662 |
◊ |
C |
x,y,z |
1_555 |
19 |
8 |
3616 |
153.6 |
-0.3 |
0.557 |
0 |
0 |
0 |
0.000 |
18 |
|
B |
14 |
6 |
3653 |
◊ |
A |
x,y,z |
1_555 |
20 |
8 |
3637 |
151.9 |
-0.4 |
0.534 |
0 |
0 |
0 |
0.000 |
| Average: |
156.1 |
-0.5 |
0.538 |
0 |
0 |
0 |
0.000 |
| 7 |
19 |
|
[GOL]C:1102 |
6 |
1 |
217 |
◊ |
C |
x,y,z |
1_555 |
22 |
6 |
3616 |
88.1 |
-0.8 |
0.458 |
2 |
0 |
0 |
0.000 |
20 |
|
[GOL]B:1101 |
6 |
1 |
216 |
◊ |
B |
x,y,z |
1_555 |
22 |
6 |
3653 |
85.8 |
-0.9 |
0.437 |
2 |
0 |
0 |
0.000 |
21 |
|
[GOL]D:1103 |
6 |
1 |
218 |
◊ |
D |
x,y,z |
1_555 |
24 |
6 |
3662 |
84.6 |
-0.9 |
0.448 |
2 |
0 |
0 |
0.000 |
| Average: |
86.2 |
-0.9 |
0.448 |
2 |
0 |
0 |
0.000 |
| 8 |
22 |
|
[GOL]E:1100 |
6 |
1 |
217 |
f |
A |
x,y,z |
1_555 |
23 |
6 |
3637 |
85.9 |
-1.1 |
0.395 |
2 |
0 |
0 |
0.019 |
| 9 |
23 |
|
[GOL]C:1102 |
6 |
1 |
217 |
f |
G |
x,y,z |
1_555 |
14 |
5 |
2219 |
83.8 |
-0.3 |
0.689 |
4 |
0 |
0 |
0.009 |
| 10 |
24 |
|
[GOL]E:1100 |
6 |
1 |
217 |
◊ |
E |
x,y,z |
1_555 |
13 |
4 |
2308 |
83.7 |
0.0 |
0.757 |
3 |
0 |
0 |
0.000 |
| 11 |
25 |
|
C |
12 |
3 |
3616 |
◊ |
B |
x-1,y,z |
1_455 |
11 |
3 |
3653 |
81.4 |
1.0 |
0.775 |
1 |
0 |
0 |
0.000 |
26 |
|
D |
11 |
3 |
3662 |
◊ |
A |
x-1,y,z+1 |
1_456 |
11 |
3 |
3637 |
77.7 |
1.1 |
0.776 |
1 |
0 |
0 |
0.000 |
27 |
|
C |
9 |
3 |
3616 |
◊ |
B |
x,y,z |
1_555 |
11 |
3 |
3653 |
77.2 |
1.3 |
0.822 |
1 |
0 |
0 |
0.000 |
28 |
|
A |
11 |
3 |
3637 |
◊ |
D |
x,y,z-1 |
1_554 |
11 |
3 |
3662 |
74.9 |
1.2 |
0.803 |
1 |
0 |
0 |
0.000 |
| Average: |
77.8 |
1.2 |
0.794 |
1 |
0 |
0 |
0.000 |
| 12 |
29 |
|
B |
9 |
3 |
3653 |
x |
B |
x-1,y,z |
1_455 |
10 |
4 |
3653 |
75.5 |
-0.7 |
0.384 |
1 |
0 |
0 |
0.000 |
30 |
|
A |
9 |
4 |
3637 |
x |
A |
x-1,y,z |
1_455 |
8 |
3 |
3637 |
75.2 |
-0.7 |
0.374 |
1 |
0 |
0 |
0.000 |
31 |
|
C |
8 |
3 |
3616 |
x |
C |
x-1,y,z |
1_455 |
9 |
4 |
3616 |
75.2 |
-0.7 |
0.383 |
1 |
0 |
0 |
0.000 |
32 |
|
D |
10 |
4 |
3662 |
x |
D |
x-1,y,z |
1_455 |
8 |
3 |
3662 |
72.8 |
-0.6 |
0.378 |
1 |
0 |
0 |
0.000 |
| Average: |
74.7 |
-0.7 |
0.379 |
1 |
0 |
0 |
0.000 |
| 13 |
33 |
|
[SO4]G:1003 |
5 |
1 |
184 |
◊ |
D |
x,y-1,z |
1_545 |
12 |
5 |
3662 |
70.9 |
-9.3 |
0.853 |
3 |
0 |
0 |
0.000 |
34 |
|
B |
12 |
5 |
3653 |
◊ |
[SO4]E:1001 |
x,y-1,z |
1_545 |
5 |
1 |
185 |
69.6 |
-8.9 |
0.899 |
3 |
0 |
0 |
0.000 |
35 |
|
[SO4]C:1004 |
5 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
11 |
4 |
3616 |
67.8 |
-8.7 |
0.879 |
3 |
0 |
0 |
0.000 |
36 |
|
[SO4]A:1002 |
5 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
12 |
5 |
3637 |
64.7 |
-8.0 |
0.866 |
3 |
0 |
0 |
0.000 |
| Average: |
68.2 |
-8.7 |
0.874 |
3 |
0 |
0 |
0.000 |
| 14 |
37 |
|
G |
8 |
2 |
2219 |
◊ |
C |
x-1,y,z |
1_455 |
10 |
3 |
3616 |
66.6 |
-1.0 |
0.557 |
1 |
0 |
0 |
0.000 |
38 |
|
A |
9 |
3 |
3637 |
◊ |
E |
x-1,y,z |
1_455 |
8 |
2 |
2308 |
65.7 |
-0.9 |
0.557 |
1 |
0 |
0 |
0.000 |
| Average: |
66.2 |
-1.0 |
0.557 |
1 |
0 |
0 |
0.000 |
| 15 |
39 |
|
D |
9 |
3 |
3662 |
◊ |
A |
x-1,y+1,z+1 |
1_466 |
9 |
4 |
3637 |
66.1 |
-0.9 |
0.348 |
0 |
0 |
0 |
0.000 |
40 |
|
B |
10 |
4 |
3653 |
◊ |
C |
x,y-1,z |
1_545 |
8 |
3 |
3616 |
65.4 |
-0.9 |
0.346 |
0 |
0 |
0 |
0.000 |
41 |
|
A |
8 |
3 |
3637 |
◊ |
D |
x,y-1,z-1 |
1_544 |
9 |
4 |
3662 |
64.6 |
-1.0 |
0.326 |
0 |
0 |
0 |
0.000 |
42 |
|
C |
7 |
4 |
3616 |
◊ |
B |
x-1,y+1,z |
1_465 |
6 |
3 |
3653 |
56.7 |
-0.8 |
0.329 |
0 |
0 |
0 |
0.000 |
| Average: |
63.2 |
-0.9 |
0.337 |
0 |
0 |
0 |
0.000 |
| 16 |
43 |
|
[SO4]A:1002 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
10 |
3 |
2308 |
65.5 |
-9.1 |
0.845 |
4 |
0 |
0 |
0.053 |
44 |
|
[SO4]C:1004 |
5 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
7 |
2 |
2219 |
53.8 |
-7.7 |
0.828 |
3 |
0 |
0 |
0.053 |
| Average: |
59.6 |
-8.4 |
0.836 |
4 |
0 |
0 |
0.053 |
| 17 |
45 |
|
D |
9 |
3 |
3662 |
◊ |
G |
x-1,y+1,z |
1_465 |
8 |
2 |
2219 |
64.4 |
-0.4 |
0.637 |
0 |
0 |
0 |
0.000 |
46 |
|
E |
8 |
2 |
2308 |
◊ |
B |
x-1,y+1,z |
1_465 |
9 |
3 |
3653 |
64.1 |
-1.0 |
0.552 |
0 |
0 |
0 |
0.000 |
| Average: |
64.3 |
-0.7 |
0.594 |
0 |
0 |
0 |
0.000 |
| 18 |
47 |
|
[SO4]D:1008 |
4 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
8 |
3 |
3662 |
62.5 |
-7.8 |
0.653 |
0 |
0 |
0 |
0.000 |
| 19 |
48 |
|
[SO4]A:1005 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
11 |
4 |
3637 |
62.5 |
-7.8 |
0.676 |
0 |
0 |
0 |
0.000 |
| 20 |
49 |
|
[SO4]B:1006 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
10 |
4 |
3653 |
62.1 |
-7.7 |
0.665 |
0 |
0 |
0 |
0.000 |
| 21 |
50 |
|
[SO4]G:1003 |
5 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
8 |
3 |
2219 |
58.9 |
-8.2 |
0.852 |
3 |
0 |
0 |
0.044 |
51 |
|
[SO4]E:1001 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
8 |
3 |
2308 |
58.9 |
-8.2 |
0.868 |
2 |
0 |
0 |
0.044 |
| Average: |
58.9 |
-8.2 |
0.860 |
3 |
0 |
0 |
0.044 |
| 22 |
52 |
|
D |
8 |
3 |
3662 |
f |
[SO4]B:1006 |
x-1,y+1,z |
1_465 |
4 |
1 |
184 |
57.8 |
-7.6 |
0.758 |
1 |
0 |
0 |
0.100 |
53 |
|
[SO4]A:1005 |
4 |
1 |
183 |
f |
C |
x,y,z-1 |
1_554 |
7 |
3 |
3616 |
57.6 |
-7.6 |
0.779 |
1 |
0 |
0 |
0.100 |
| Average: |
57.7 |
-7.6 |
0.768 |
1 |
0 |
0 |
0.100 |
| 23 |
54 |
|
[SO4]D:1008 |
4 |
1 |
186 |
f |
B |
x-1,y+1,z+1 |
1_466 |
8 |
3 |
3653 |
57.5 |
-7.5 |
0.780 |
1 |
0 |
0 |
0.100 |
| 24 |
55 |
|
[SO4]A:1007 |
4 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
8 |
3 |
3637 |
57.0 |
-7.3 |
0.789 |
2 |
0 |
0 |
0.081 |
| 25 |
56 |
|
G |
7 |
2 |
2219 |
f |
[GOL]D:1103 |
x,y-1,z |
1_545 |
5 |
1 |
218 |
54.8 |
-0.6 |
0.585 |
1 |
0 |
0 |
0.005 |
57 |
|
[GOL]B:1101 |
5 |
1 |
216 |
f |
E |
x,y-1,z |
1_545 |
7 |
2 |
2308 |
53.3 |
-0.2 |
0.644 |
1 |
0 |
0 |
0.005 |
| Average: |
54.0 |
-0.4 |
0.615 |
1 |
0 |
0 |
0.005 |
| 26 |
58 |
|
[SO4]A:1007 |
4 |
1 |
187 |
◊ |
C |
x,y,z |
1_555 |
7 |
2 |
3616 |
50.1 |
-6.2 |
0.656 |
0 |
0 |
0 |
0.000 |
| 27 |
59 |
|
[GOL]D:1103 |
5 |
1 |
218 |
◊ |
G |
x,y,z |
1_555 |
8 |
2 |
2219 |
46.7 |
0.1 |
0.740 |
2 |
0 |
0 |
0.000 |
60 |
|
[GOL]B:1101 |
4 |
1 |
216 |
◊ |
E |
x,y,z |
1_555 |
8 |
2 |
2308 |
42.7 |
-0.1 |
0.682 |
1 |
0 |
0 |
0.000 |
| Average: |
44.7 |
0.0 |
0.711 |
2 |
0 |
0 |
0.000 |
| 28 |
61 |
|
E |
6 |
2 |
2308 |
x |
E |
x,y-1,z |
1_545 |
3 |
1 |
2308 |
41.5 |
0.3 |
0.798 |
1 |
0 |
0 |
0.000 |
62 |
|
G |
5 |
2 |
2219 |
x |
G |
x,y-1,z |
1_545 |
4 |
1 |
2219 |
37.5 |
-0.6 |
0.624 |
0 |
0 |
0 |
0.000 |
| Average: |
39.5 |
-0.2 |
0.711 |
1 |
0 |
0 |
0.000 |
| 29 |
63 |
|
A |
5 |
3 |
3637 |
◊ |
G |
x,y,z-1 |
1_554 |
5 |
3 |
2219 |
33.1 |
-0.4 |
0.619 |
0 |
0 |
0 |
0.000 |
64 |
|
E |
5 |
3 |
2308 |
◊ |
C |
x,y,z |
1_555 |
5 |
3 |
3616 |
32.6 |
-0.4 |
0.623 |
0 |
0 |
0 |
0.000 |
| Average: |
32.9 |
-0.4 |
0.621 |
0 |
0 |
0 |
0.000 |
| 30 |
65 |
|
G |
5 |
3 |
2219 |
◊ |
B |
x-1,y+1,z |
1_465 |
4 |
3 |
3653 |
30.5 |
-0.4 |
0.629 |
0 |
0 |
0 |
0.000 |
66 |
|
D |
4 |
3 |
3662 |
◊ |
E |
x-1,y+1,z+1 |
1_466 |
5 |
3 |
2308 |
29.8 |
-0.3 |
0.637 |
0 |
0 |
0 |
0.000 |
| Average: |
30.2 |
-0.3 |
0.633 |
0 |
0 |
0 |
0.000 |
| 31 |
67 |
|
D |
2 |
2 |
3662 |
◊ |
[SO4]C:1004 |
x-1,y,z |
1_455 |
4 |
1 |
184 |
25.0 |
-2.2 |
0.919 |
1 |
0 |
0 |
0.000 |
68 |
|
[SO4]G:1003 |
4 |
1 |
184 |
◊ |
C |
x-1,y,z |
1_455 |
2 |
2 |
3616 |
24.5 |
-2.1 |
0.920 |
1 |
0 |
0 |
0.000 |
69 |
|
[SO4]A:1002 |
4 |
1 |
185 |
◊ |
B |
x-1,y,z |
1_455 |
2 |
2 |
3653 |
23.4 |
-2.0 |
0.916 |
1 |
0 |
0 |
0.000 |
70 |
|
A |
2 |
2 |
3637 |
◊ |
[SO4]E:1001 |
x-1,y,z |
1_455 |
4 |
1 |
185 |
22.9 |
-2.1 |
0.912 |
1 |
0 |
0 |
0.000 |
| Average: |
23.9 |
-2.1 |
0.917 |
1 |
0 |
0 |
0.000 |
| 32 |
71 |
|
[SO4]A:1007 |
1 |
1 |
187 |
◊ |
B |
x-1,y,z |
1_455 |
2 |
1 |
3653 |
18.1 |
-2.0 |
0.795 |
0 |
0 |
0 |
0.000 |
| 33 |
72 |
|
A |
2 |
1 |
3637 |
◊ |
[SO4]D:1008 |
x,y,z-1 |
1_554 |
1 |
1 |
186 |
13.9 |
-1.6 |
0.757 |
0 |
0 |
0 |
0.000 |
| 34 |
73 |
|
D |
1 |
1 |
3662 |
◊ |
[SO4]A:1005 |
x-1,y,z+1 |
1_456 |
1 |
1 |
183 |
11.6 |
-1.1 |
0.813 |
0 |
0 |
0 |
0.000 |
74 |
|
[SO4]B:1006 |
2 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
3616 |
6.6 |
-0.6 |
0.837 |
0 |
0 |
0 |
0.000 |
| Average: |
9.1 |
-0.9 |
0.825 |
0 |
0 |
0 |
0.000 |
| 35 |
75 |
|
G |
2 |
1 |
2219 |
◊ |
[SO4]C:1004 |
x,y-1,z |
1_545 |
1 |
1 |
184 |
8.8 |
-1.1 |
0.736 |
0 |
0 |
0 |
0.000 |
76 |
|
[SO4]A:1002 |
1 |
1 |
185 |
◊ |
E |
x,y-1,z |
1_545 |
3 |
1 |
2308 |
6.8 |
-0.8 |
0.758 |
0 |
0 |
0 |
0.000 |
| Average: |
7.8 |
-0.9 |
0.747 |
0 |
0 |
0 |
0.000 |
| 36 |
77 |
|
E |
1 |
1 |
2308 |
◊ |
B |
x-1,y,z |
1_455 |
2 |
1 |
3653 |
8.1 |
0.1 |
0.690 |
0 |
0 |
0 |
0.000 |
| 37 |
78 |
|
[GOL]C:1102 |
3 |
1 |
217 |
◊ |
C |
x-1,y,z |
1_455 |
2 |
1 |
3616 |
7.7 |
0.1 |
0.603 |
0 |
0 |
0 |
0.000 |
79 |
|
[GOL]B:1101 |
2 |
1 |
216 |
◊ |
B |
x-1,y,z |
1_455 |
2 |
1 |
3653 |
6.8 |
0.1 |
0.676 |
0 |
0 |
0 |
0.000 |
80 |
|
D |
2 |
1 |
3662 |
◊ |
[GOL]D:1103 |
x-1,y,z |
1_455 |
2 |
1 |
218 |
6.5 |
0.1 |
0.635 |
0 |
0 |
0 |
0.000 |
81 |
|
A |
2 |
1 |
3637 |
◊ |
[GOL]E:1100 |
x-1,y,z |
1_455 |
2 |
1 |
217 |
6.4 |
0.1 |
0.592 |
0 |
0 |
0 |
0.000 |
| Average: |
6.8 |
0.1 |
0.626 |
0 |
0 |
0 |
0.000 |
| 38 |
82 |
|
[SO4]E:1001 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
2 |
2 |
3637 |
6.6 |
-0.8 |
0.637 |
0 |
0 |
0 |
0.000 |
83 |
|
[SO4]G:1003 |
3 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
3616 |
4.5 |
-0.5 |
0.592 |
0 |
0 |
0 |
0.000 |
84 |
|
[SO4]A:1002 |
3 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
3653 |
4.4 |
-0.5 |
0.587 |
0 |
0 |
0 |
0.000 |
85 |
|
[SO4]C:1004 |
3 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
3662 |
4.1 |
-0.5 |
0.602 |
0 |
0 |
0 |
0.000 |
| Average: |
4.9 |
-0.6 |
0.605 |
0 |
0 |
0 |
0.000 |
| 39 |
86 |
|
E |
1 |
1 |
2308 |
◊ |
D |
x,y-1,z-1 |
1_544 |
1 |
1 |
3662 |
1.7 |
0.0 |
0.668 |
0 |
0 |
0 |
0.000 |
| 40 |
87 |
|
D |
1 |
1 |
3662 |
◊ |
[SO4]A:1005 |
x-1,y+1,z+1 |
1_466 |
1 |
1 |
183 |
0.1 |
-0.0 |
0.794 |
0 |
0 |
0 |
0.000 |
|