| ## |
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 |
|
B |
80 |
25 |
15873 |
◊ |
B |
y,x,-z |
4_555 |
81 |
25 |
15873 |
750.6 |
3.1 |
0.829 |
3 |
10 |
0 |
0.000 |
| 2 |
2 |
|
B |
63 |
20 |
15873 |
◊ |
A |
x,y,z |
1_555 |
66 |
22 |
15392 |
596.2 |
-5.7 |
0.236 |
2 |
0 |
0 |
0.016 |
| 3 |
3 |
|
B |
51 |
13 |
15873 |
◊ |
A |
-y+1,x-y,z-1/3 |
2_654 |
65 |
24 |
15392 |
514.2 |
-3.1 |
0.404 |
2 |
2 |
0 |
0.010 |
| 4 |
4 |
|
B |
55 |
20 |
15873 |
◊ |
A |
x-y,-y+1,-z+1/3 |
5_565 |
55 |
13 |
15392 |
457.3 |
-1.2 |
0.415 |
1 |
1 |
0 |
0.005 |
| 5 |
5 |
|
B |
45 |
14 |
15873 |
◊ |
A |
x-y,-y,-z+1/3 |
5_555 |
46 |
12 |
15392 |
454.6 |
-1.5 |
0.443 |
1 |
3 |
0 |
0.000 |
| 6 |
6 |
|
[ANP]A:505 |
29 |
1 |
624 |
f |
A |
x,y,z |
1_555 |
49 |
19 |
15392 |
351.8 |
-3.2 |
0.359 |
5 |
0 |
0 |
0.014 |
| 7 |
7 |
|
A |
26 |
7 |
15392 |
x |
A |
-x+1,-x+y,-z+2/3 |
6_655 |
29 |
10 |
15392 |
238.6 |
-0.3 |
0.589 |
0 |
0 |
0 |
0.000 |
| 8 |
8 |
|
A |
16 |
6 |
15392 |
◊ |
B |
-x+1,-x+y,-z+2/3 |
6_655 |
24 |
7 |
15873 |
179.5 |
-1.0 |
0.464 |
0 |
0 |
0 |
0.000 |
| 9 |
9 |
|
B |
12 |
3 |
15873 |
◊ |
B |
x-y,-y,-z+1/3 |
5_555 |
12 |
3 |
15873 |
121.5 |
-2.2 |
0.192 |
0 |
0 |
0 |
0.000 |
| 10 |
10 |
|
[SO4]A:501 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
16 |
7 |
15392 |
103.3 |
-16.0 |
0.773 |
5 |
0 |
0 |
0.045 |
| 11 |
11 |
|
[SO4]B:501 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
18 |
10 |
15873 |
98.9 |
-14.1 |
0.734 |
1 |
0 |
0 |
0.065 |
| 12 |
12 |
|
[SO4]A:502 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
15392 |
90.8 |
-12.2 |
0.877 |
2 |
0 |
0 |
0.033 |
| 13 |
13 |
|
[SO4]B:503 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
18 |
8 |
15873 |
90.6 |
-11.9 |
0.803 |
2 |
0 |
0 |
0.057 |
| 14 |
14 |
|
[SO4]B:502 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
15873 |
77.0 |
-9.2 |
0.921 |
2 |
0 |
0 |
0.045 |
| 15 |
15 |
|
[SO4]A:503 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
15392 |
68.5 |
-9.7 |
0.703 |
0 |
0 |
0 |
0.024 |
| 16 |
16 |
|
[SO4]A:504 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
15392 |
65.4 |
-9.0 |
0.795 |
2 |
0 |
0 |
0.025 |
| 17 |
17 |
|
[MG]B:506 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
12 |
8 |
15873 |
59.1 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.039 |
| 18 |
18 |
|
[MG]A:515 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
15392 |
57.5 |
-8.9 |
0.000 |
0 |
0 |
0 |
0.022 |
| 19 |
19 |
|
[MG]B:512 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
15873 |
56.8 |
-9.4 |
0.000 |
0 |
0 |
0 |
0.042 |
| 20 |
20 |
|
[SO4]B:501 |
4 |
1 |
185 |
◊ |
B |
y,x,-z |
4_555 |
7 |
3 |
15873 |
55.1 |
-6.6 |
0.874 |
0 |
0 |
0 |
0.029 |
| 21 |
21 |
|
[MG]B:509 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
12 |
6 |
15873 |
54.9 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.039 |
| 22 |
22 |
|
[MG]B:516 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
8 |
6 |
15873 |
54.1 |
-9.2 |
0.000 |
0 |
0 |
0 |
0.041 |
| 23 |
23 |
|
[MG]B:510 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
7 |
4 |
15873 |
53.9 |
-8.2 |
0.000 |
0 |
0 |
0 |
0.037 |
| 24 |
24 |
|
[MG]A:516 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
9 |
7 |
15392 |
53.3 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.024 |
| 25 |
25 |
|
[MG]A:514 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
10 |
6 |
15392 |
52.7 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.048 |
26 |
|
[MG]B:521 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
8 |
5 |
15873 |
52.4 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.048 |
| Average: |
52.6 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.048 |
| 26 |
27 |
|
[MG]B:523 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
9 |
6 |
15873 |
50.9 |
-8.4 |
0.000 |
0 |
0 |
0 |
0.043 |
28 |
|
[MG]A:510 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
10 |
6 |
15392 |
50.8 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.043 |
| Average: |
50.8 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.043 |
| 27 |
29 |
|
[MG]B:524 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
15873 |
50.7 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.039 |
| 28 |
30 |
|
[MG]B:507 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
6 |
4 |
15873 |
50.6 |
-9.3 |
0.000 |
0 |
0 |
0 |
0.041 |
| 29 |
31 |
|
[MG]B:504 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
7 |
5 |
15873 |
50.5 |
-9.7 |
0.000 |
0 |
0 |
0 |
0.043 |
| 30 |
32 |
|
[MG]B:519 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
15873 |
50.1 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.032 |
| 31 |
33 |
|
[MG]A:513 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
15392 |
50.0 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.018 |
| 32 |
34 |
|
[MG]A:509 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
15392 |
49.1 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.016 |
| 33 |
35 |
|
[MG]A:521 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
1 |
1 |
15392 |
49.0 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.024 |
| 34 |
36 |
|
[MG]B:505 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
7 |
5 |
15873 |
48.9 |
-9.0 |
0.000 |
0 |
0 |
0 |
0.040 |
| 35 |
37 |
|
[MG]A:519 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
4 |
2 |
15392 |
48.2 |
-9.2 |
0.000 |
0 |
0 |
0 |
0.023 |
| 36 |
38 |
|
[MG]B:508 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
7 |
4 |
15873 |
47.8 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.032 |
| 37 |
39 |
|
[MG]B:515 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
15873 |
47.7 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.030 |
| 38 |
40 |
|
[MG]A:506 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
15392 |
45.8 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.011 |
| 39 |
41 |
|
[MG]B:511 |
1 |
1 |
98 |
◊ |
B |
y,x,-z |
4_555 |
8 |
3 |
15873 |
44.8 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.025 |
| 40 |
42 |
|
[MG]A:511 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
15392 |
43.0 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.013 |
| 41 |
43 |
|
[MG]A:518 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
15392 |
43.0 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.014 |
| 42 |
44 |
|
[MG]A:520 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
12 |
2 |
15392 |
42.6 |
-5.7 |
0.000 |
0 |
0 |
0 |
0.027 |
45 |
|
[MG]B:513 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
13 |
2 |
15873 |
39.9 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.027 |
| Average: |
41.3 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.027 |
| 43 |
46 |
|
[MG]A:512 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
8 |
6 |
15392 |
42.5 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.020 |
| 44 |
47 |
|
A |
8 |
4 |
15392 |
f |
[MG]A:517 |
-x+1,-x+y,-z+2/3 |
6_655 |
1 |
1 |
98 |
42.0 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.015 |
| 45 |
48 |
|
[MG]B:522 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
15873 |
41.4 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.029 |
| 46 |
49 |
|
[MG]A:507 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
8 |
3 |
15873 |
40.1 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.011 |
| 47 |
50 |
|
[MG]B:514 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
8 |
5 |
15873 |
40.0 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.024 |
| 48 |
51 |
|
[MG]B:525 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
5 |
3 |
15873 |
39.8 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.025 |
| 49 |
52 |
|
[MG]B:520 |
1 |
1 |
98 |
◊ |
A |
x-y,-y+1,-z+1/3 |
5_565 |
10 |
5 |
15392 |
38.5 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.011 |
| 50 |
53 |
|
[MG]A:506 |
1 |
1 |
98 |
f |
[ANP]A:505 |
x,y,z |
1_555 |
6 |
1 |
624 |
37.4 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.014 |
| 51 |
54 |
|
[MG]A:507 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
15392 |
36.3 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.013 |
| 52 |
55 |
|
[MG]A:508 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
15392 |
35.7 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.022 |
56 |
|
[MG]B:517 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
15873 |
34.7 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.022 |
| Average: |
35.2 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.022 |
| 53 |
57 |
|
[MG]B:520 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
8 |
3 |
15873 |
35.5 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.017 |
| 54 |
58 |
|
B |
3 |
1 |
15873 |
◊ |
[SO4]A:503 |
x-y,-y+1,-z+1/3 |
5_565 |
3 |
1 |
185 |
35.4 |
-4.6 |
0.880 |
1 |
0 |
0 |
0.012 |
| 55 |
59 |
|
[MG]A:517 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
6 |
3 |
15392 |
34.8 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.000 |
| 56 |
60 |
|
[MG]B:518 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
6 |
2 |
15873 |
33.9 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.016 |
| 57 |
61 |
|
[MG]B:515 |
1 |
1 |
98 |
f |
[SO4]B:503 |
x,y,z |
1_555 |
1 |
1 |
184 |
31.5 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.031 |
| 58 |
62 |
|
[MG]B:511 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
7 |
2 |
15873 |
28.1 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.015 |
| 59 |
63 |
|
[MG]B:522 |
1 |
1 |
98 |
◊ |
A |
x-y,-y,-z+1/3 |
5_555 |
8 |
3 |
15392 |
27.8 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| 60 |
64 |
|
[MG]A:518 |
1 |
1 |
98 |
◊ |
B |
-x+1,-x+y,-z+2/3 |
6_655 |
4 |
2 |
15873 |
23.7 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.000 |
| 61 |
65 |
|
[MG]B:523 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
7 |
1 |
15392 |
22.5 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.011 |
66 |
|
[MG]A:510 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
4 |
1 |
15873 |
19.3 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.011 |
| Average: |
20.9 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.011 |
| 62 |
67 |
|
B |
4 |
1 |
15873 |
x |
B |
x-y,-y+1,-z+1/3 |
5_565 |
3 |
2 |
15873 |
22.2 |
-0.0 |
0.598 |
0 |
0 |
0 |
0.000 |
| 63 |
68 |
|
[MG]A:512 |
1 |
1 |
98 |
f |
[ANP]A:505 |
x,y,z |
1_555 |
2 |
1 |
624 |
21.3 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.004 |
| 64 |
69 |
|
[MG]B:513 |
1 |
1 |
98 |
◊ |
A |
x-y,-y+1,-z+1/3 |
5_565 |
2 |
1 |
15392 |
21.1 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.005 |
| 65 |
70 |
|
B |
3 |
1 |
15873 |
◊ |
[MG]A:520 |
x-y,-y+1,-z+1/3 |
5_565 |
1 |
1 |
98 |
17.4 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.003 |
| 66 |
71 |
|
[SO4]B:503 |
3 |
1 |
184 |
◊ |
B |
y,x,-z |
4_555 |
5 |
2 |
15873 |
15.2 |
-1.7 |
0.780 |
0 |
0 |
0 |
0.008 |
| 67 |
72 |
|
[MG]B:520 |
1 |
1 |
98 |
f |
[MG]B:513 |
x,y,z |
1_555 |
1 |
1 |
98 |
14.2 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.013 |
| 68 |
73 |
|
B |
2 |
1 |
15873 |
◊ |
[MG]A:520 |
-y+1,x-y,z-1/3 |
2_654 |
1 |
1 |
98 |
12.4 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.003 |
| 69 |
74 |
|
[MG]A:509 |
1 |
1 |
98 |
◊ |
B |
-x+1,-x+y,-z+2/3 |
6_655 |
2 |
1 |
15873 |
11.9 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.000 |
| 70 |
75 |
|
[MG]B:525 |
1 |
1 |
98 |
f |
[MG]B:519 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.7 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.009 |
| 71 |
76 |
|
[MG]B:510 |
1 |
1 |
98 |
◊ |
A |
-y+1,x-y,z-1/3 |
2_654 |
2 |
2 |
15392 |
10.1 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.002 |
| 72 |
77 |
|
[MG]B:514 |
1 |
1 |
98 |
f |
[MG]B:505 |
x,y,z |
1_555 |
1 |
1 |
98 |
8.5 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.008 |
| 73 |
78 |
|
[MG]B:511 |
1 |
1 |
98 |
◊ |
[SO4]B:503 |
y,x,-z |
4_555 |
1 |
1 |
184 |
7.2 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.007 |
| 74 |
79 |
|
B |
1 |
1 |
15873 |
◊ |
[MG]A:519 |
-y+1,x-y,z-1/3 |
2_654 |
1 |
1 |
98 |
6.0 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.001 |
| 75 |
80 |
|
[MG]B:512 |
1 |
1 |
98 |
◊ |
B |
y,x,-z |
4_555 |
2 |
1 |
15873 |
5.1 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.002 |
| 76 |
81 |
|
A |
2 |
1 |
15392 |
x |
A |
-y+1,x-y,z-1/3 |
2_654 |
1 |
1 |
15392 |
4.5 |
0.1 |
0.749 |
0 |
0 |
0 |
0.000 |
| 77 |
82 |
|
[MG]B:520 |
1 |
1 |
98 |
◊ |
[MG]A:514 |
x-y,-y+1,-z+1/3 |
5_565 |
1 |
1 |
98 |
4.0 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.002 |
| 78 |
83 |
|
[MG]B:524 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
15392 |
1.1 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| 79 |
84 |
|
[MG]A:511 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
15873 |
0.9 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
|