| ## |
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 |
70 |
20 |
5538 |
◊ |
C |
x,y,z |
1_555 |
70 |
20 |
5344 |
658.4 |
-4.1 |
0.268 |
9 |
4 |
0 |
0.196 |
2 |
|
G |
75 |
21 |
5338 |
◊ |
B |
x,y,z |
1_555 |
69 |
19 |
5635 |
656.8 |
-6.3 |
0.199 |
8 |
1 |
0 |
0.196 |
3 |
|
D |
72 |
21 |
5500 |
◊ |
A |
x,y,z |
1_555 |
69 |
19 |
5476 |
641.2 |
-4.7 |
0.245 |
12 |
6 |
0 |
0.196 |
4 |
|
F |
68 |
19 |
5432 |
◊ |
F |
-x-1,y,-z |
2_455 |
69 |
19 |
5432 |
625.2 |
-4.1 |
0.281 |
12 |
4 |
0 |
0.196 |
| Average: |
645.4 |
-4.8 |
0.248 |
10 |
4 |
0 |
0.196 |
| 2 |
5 |
|
B |
53 |
15 |
5635 |
◊ |
A |
x,y,z |
1_555 |
54 |
14 |
5476 |
460.6 |
3.9 |
0.851 |
11 |
15 |
0 |
0.023 |
6 |
|
F |
52 |
16 |
5432 |
◊ |
E |
-x-1,y,-z |
2_455 |
54 |
16 |
5538 |
458.8 |
4.2 |
0.805 |
10 |
14 |
0 |
0.023 |
7 |
|
D |
46 |
14 |
5500 |
◊ |
C |
x,y,z |
1_555 |
47 |
15 |
5344 |
409.0 |
5.7 |
0.890 |
11 |
14 |
0 |
0.023 |
| Average: |
442.8 |
4.6 |
0.848 |
11 |
14 |
0 |
0.023 |
| 3 |
8 |
|
G |
50 |
17 |
5338 |
◊ |
C |
-x-1/2,y-1/2,-z-1/2 |
4_444 |
46 |
15 |
5344 |
400.1 |
-2.2 |
0.347 |
4 |
4 |
0 |
0.076 |
9 |
|
A |
38 |
11 |
5476 |
◊ |
A |
-x,y,-z |
2_555 |
38 |
11 |
5476 |
329.1 |
-0.9 |
0.453 |
4 |
4 |
0 |
0.076 |
| Average: |
364.6 |
-1.5 |
0.400 |
4 |
4 |
0 |
0.076 |
| 4 |
10 |
|
G |
47 |
9 |
5338 |
◊ |
G |
-x,y,-z-1 |
2_554 |
47 |
9 |
5338 |
383.6 |
-2.5 |
0.297 |
4 |
2 |
0 |
0.000 |
| 5 |
11 |
|
C |
27 |
8 |
5344 |
◊ |
A |
x,y,z |
1_555 |
28 |
7 |
5476 |
260.6 |
-1.3 |
0.421 |
2 |
0 |
0 |
0.040 |
12 |
|
D |
26 |
8 |
5500 |
◊ |
B |
x,y,z |
1_555 |
22 |
6 |
5635 |
227.6 |
-1.2 |
0.452 |
2 |
1 |
0 |
0.040 |
13 |
|
E |
26 |
6 |
5538 |
◊ |
D |
x,y,z |
1_555 |
21 |
6 |
5500 |
218.4 |
-0.8 |
0.464 |
2 |
1 |
0 |
0.040 |
14 |
|
F |
28 |
6 |
5432 |
◊ |
E |
x,y,z |
1_555 |
22 |
6 |
5538 |
217.7 |
-0.7 |
0.479 |
2 |
1 |
0 |
0.040 |
15 |
|
G |
23 |
6 |
5338 |
◊ |
A |
x,y,z |
1_555 |
24 |
6 |
5476 |
212.0 |
-0.3 |
0.495 |
1 |
0 |
0 |
0.040 |
16 |
|
F |
24 |
6 |
5432 |
◊ |
C |
-x-1,y,-z |
2_455 |
23 |
6 |
5344 |
207.7 |
-0.9 |
0.460 |
4 |
1 |
0 |
0.040 |
| Average: |
224.0 |
-0.9 |
0.462 |
2 |
1 |
0 |
0.040 |
| 6 |
17 |
|
F |
25 |
7 |
5432 |
◊ |
B |
-x,y,-z |
2_555 |
22 |
7 |
5635 |
231.8 |
1.1 |
0.525 |
2 |
0 |
0 |
0.000 |
18 |
|
E |
29 |
7 |
5538 |
◊ |
D |
-x-1/2,y-1/2,-z-1/2 |
4_444 |
22 |
7 |
5500 |
223.7 |
0.1 |
0.490 |
0 |
0 |
0 |
0.000 |
| Average: |
227.8 |
0.6 |
0.508 |
1 |
0 |
0 |
0.000 |
| 7 |
19 |
|
F |
17 |
5 |
5432 |
◊ |
M |
x-1/2,y-1/2,z+1/2 |
3_445 |
9 |
3 |
741 |
113.2 |
-2.0 |
0.357 |
0 |
0 |
0 |
0.000 |
| 8 |
20 |
|
[SO4]A:406 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
13 |
5 |
5476 |
104.9 |
-15.9 |
0.826 |
7 |
0 |
0 |
0.369 |
| 9 |
21 |
|
[SO4]C:404 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
15 |
5 |
5344 |
102.4 |
-16.8 |
0.650 |
6 |
0 |
0 |
0.326 |
| 10 |
22 |
|
[SO4]B:402 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
5635 |
100.8 |
-15.8 |
0.834 |
7 |
0 |
0 |
0.373 |
| 11 |
23 |
|
[SO4]D:402 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
13 |
5 |
5500 |
100.2 |
-15.5 |
0.824 |
6 |
0 |
0 |
0.265 |
| 12 |
24 |
|
[SO4]E:403 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
13 |
5 |
5538 |
99.1 |
-15.1 |
0.808 |
7 |
0 |
0 |
0.274 |
| 13 |
25 |
|
[SO4]F:401 |
5 |
1 |
186 |
f |
F |
x,y,z |
1_555 |
14 |
5 |
5432 |
98.6 |
-15.1 |
0.826 |
6 |
0 |
0 |
0.516 |
| 14 |
26 |
|
[BME]F:402 |
4 |
1 |
208 |
f |
F |
x,y,z |
1_555 |
14 |
6 |
5432 |
96.6 |
-2.1 |
0.309 |
4 |
0 |
0 |
0.111 |
| 15 |
27 |
|
[BME]C:406 |
4 |
1 |
206 |
f |
C |
x,y,z |
1_555 |
13 |
7 |
5344 |
93.0 |
-2.3 |
0.317 |
4 |
0 |
0 |
0.068 |
| 16 |
28 |
|
M |
7 |
3 |
741 |
◊ |
D |
x,y,z |
1_555 |
10 |
3 |
5500 |
81.7 |
-2.4 |
0.262 |
0 |
0 |
0 |
0.003 |
| 17 |
29 |
|
[SO4]C:405 |
5 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
14 |
6 |
5344 |
81.6 |
-10.3 |
0.757 |
2 |
0 |
0 |
0.187 |
| 18 |
30 |
|
[BME]B:403 |
4 |
1 |
208 |
f |
B |
x,y,z |
1_555 |
13 |
6 |
5635 |
81.1 |
-1.5 |
0.343 |
2 |
0 |
0 |
0.048 |
| 19 |
31 |
|
[BME]A:408 |
4 |
1 |
208 |
f |
A |
x,y,z |
1_555 |
14 |
8 |
5476 |
80.7 |
-1.9 |
0.311 |
2 |
0 |
0 |
0.054 |
| 20 |
32 |
|
E |
13 |
3 |
5538 |
◊ |
M |
-x-1/2,y-1/2,-z-1/2 |
4_444 |
8 |
4 |
741 |
79.1 |
-0.7 |
0.634 |
1 |
0 |
0 |
0.002 |
| 21 |
33 |
|
G |
14 |
6 |
5338 |
f |
[SO4]C:405 |
-x-1/2,y-1/2,-z-1/2 |
4_444 |
5 |
1 |
186 |
79.1 |
-10.5 |
0.739 |
2 |
0 |
0 |
0.225 |
| 22 |
34 |
|
[BME]F:402 |
4 |
1 |
208 |
◊ |
E |
-x-1,y,-z |
2_455 |
12 |
6 |
5538 |
71.9 |
1.0 |
0.502 |
1 |
0 |
0 |
0.000 |
| 23 |
35 |
|
[BME]B:403 |
4 |
1 |
208 |
◊ |
A |
x,y,z |
1_555 |
13 |
5 |
5476 |
66.0 |
0.8 |
0.510 |
2 |
0 |
0 |
0.000 |
| 24 |
36 |
|
E |
9 |
5 |
5538 |
◊ |
[SO4]D:403 |
-x-1/2,y-1/2,-z-1/2 |
4_444 |
4 |
1 |
186 |
62.6 |
-6.6 |
0.876 |
2 |
0 |
0 |
0.109 |
| 25 |
37 |
|
[SO4]A:407 |
5 |
1 |
187 |
f |
[SO4]A:407 |
-x,y,-z |
2_555 |
5 |
1 |
187 |
59.5 |
-12.4 |
0.993 |
0 |
0 |
0 |
0.121 |
| 26 |
38 |
|
[BME]A:408 |
4 |
1 |
208 |
◊ |
B |
x,y,z |
1_555 |
16 |
4 |
5635 |
59.1 |
0.8 |
0.592 |
0 |
0 |
0 |
0.000 |
| 27 |
39 |
|
[BME]C:406 |
4 |
1 |
206 |
◊ |
D |
x,y,z |
1_555 |
16 |
4 |
5500 |
58.6 |
1.4 |
0.547 |
0 |
0 |
0 |
0.000 |
| 28 |
40 |
|
[SO4]A:407 |
5 |
1 |
187 |
◊ |
A |
x,y,z |
1_555 |
13 |
6 |
5476 |
58.4 |
-6.8 |
0.799 |
2 |
0 |
0 |
0.149 |
| 29 |
41 |
|
[SO4]A:407 |
4 |
1 |
187 |
◊ |
A |
-x,y,-z |
2_555 |
12 |
5 |
5476 |
58.1 |
-7.2 |
0.769 |
2 |
0 |
0 |
0.156 |
| 30 |
42 |
|
[SO4]D:403 |
4 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
5 |
2 |
5500 |
53.3 |
-4.9 |
0.946 |
2 |
0 |
0 |
0.085 |
| 31 |
43 |
|
[CD]A:404 |
1 |
1 |
112 |
f |
D |
x,y,z |
1_555 |
7 |
4 |
5500 |
38.5 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.103 |
44 |
|
[CD]C:401 |
1 |
1 |
112 |
f |
E |
x,y,z |
1_555 |
7 |
4 |
5538 |
38.2 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.103 |
45 |
|
[CD]A:403 |
1 |
1 |
112 |
f |
G |
x,y,z |
1_555 |
6 |
4 |
5338 |
37.9 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.103 |
46 |
|
[CD]C:402 |
1 |
1 |
112 |
f |
C |
x,y,z |
1_555 |
7 |
4 |
5344 |
37.8 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.103 |
47 |
|
[CD]A:401 |
1 |
1 |
112 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
5476 |
36.8 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.103 |
48 |
|
[CD]E:401 |
1 |
1 |
112 |
f |
F |
x,y,z |
1_555 |
6 |
4 |
5432 |
36.4 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.103 |
| Average: |
37.6 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.103 |
| 32 |
49 |
|
[SO4]E:403 |
4 |
1 |
186 |
◊ |
D |
-x-1/2,y-1/2,-z-1/2 |
4_444 |
6 |
1 |
5500 |
36.8 |
-4.7 |
0.748 |
0 |
0 |
0 |
0.069 |
| 33 |
50 |
|
[CD]A:401 |
1 |
1 |
112 |
◊ |
C |
x,y,z |
1_555 |
8 |
4 |
5344 |
36.4 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.062 |
51 |
|
[CD]A:404 |
1 |
1 |
112 |
◊ |
B |
x,y,z |
1_555 |
9 |
4 |
5635 |
35.9 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.062 |
52 |
|
[CD]A:403 |
1 |
1 |
112 |
◊ |
A |
x,y,z |
1_555 |
9 |
4 |
5476 |
35.0 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.062 |
53 |
|
[CD]C:401 |
1 |
1 |
112 |
◊ |
D |
x,y,z |
1_555 |
7 |
4 |
5500 |
34.2 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.062 |
54 |
|
[CD]E:401 |
1 |
1 |
112 |
◊ |
E |
x,y,z |
1_555 |
6 |
3 |
5538 |
33.4 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.062 |
55 |
|
[CD]C:402 |
1 |
1 |
112 |
◊ |
F |
-x-1,y,-z |
2_455 |
7 |
3 |
5432 |
32.5 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.062 |
| Average: |
34.6 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.062 |
| 34 |
56 |
|
[SO4]F:401 |
4 |
1 |
186 |
◊ |
B |
-x,y,-z |
2_555 |
5 |
1 |
5635 |
36.0 |
-4.5 |
0.856 |
1 |
0 |
0 |
0.000 |
| 35 |
57 |
|
[BME]B:403 |
4 |
1 |
208 |
◊ |
[BME]A:408 |
x,y,z |
1_555 |
2 |
1 |
208 |
32.9 |
-0.2 |
0.494 |
0 |
0 |
0 |
0.000 |
| 36 |
58 |
|
[CD]A:405 |
1 |
1 |
112 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
5500 |
32.1 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.035 |
59 |
|
[CD]C:403 |
1 |
1 |
112 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
5538 |
32.0 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.035 |
60 |
|
[CD]D:401 |
1 |
1 |
112 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
5344 |
31.6 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.035 |
61 |
|
[CD]B:401 |
1 |
1 |
112 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
5476 |
31.6 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.035 |
62 |
|
[CD]E:402 |
1 |
1 |
112 |
◊ |
F |
-x-1,y,-z |
2_455 |
2 |
1 |
5432 |
31.0 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.035 |
63 |
|
[CD]A:402 |
1 |
1 |
112 |
◊ |
B |
x,y,z |
1_555 |
4 |
1 |
5635 |
28.4 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.035 |
| Average: |
31.1 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.035 |
| 37 |
64 |
|
[CD]A:402 |
1 |
1 |
112 |
f |
A |
x,y,z |
1_555 |
5 |
3 |
5476 |
31.7 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.089 |
65 |
|
[CD]B:401 |
1 |
1 |
112 |
f |
B |
x,y,z |
1_555 |
7 |
3 |
5635 |
31.6 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.089 |
66 |
|
[CD]A:405 |
1 |
1 |
112 |
f |
C |
x,y,z |
1_555 |
5 |
3 |
5344 |
30.8 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.089 |
67 |
|
[CD]E:402 |
1 |
1 |
112 |
f |
E |
x,y,z |
1_555 |
6 |
3 |
5538 |
30.7 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.089 |
68 |
|
[CD]D:401 |
1 |
1 |
112 |
f |
D |
x,y,z |
1_555 |
5 |
3 |
5500 |
29.7 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.089 |
69 |
|
[CD]C:403 |
1 |
1 |
112 |
f |
F |
-x-1,y,-z |
2_455 |
5 |
3 |
5432 |
29.5 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.089 |
| Average: |
30.7 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.089 |
| 38 |
70 |
|
[CD]A:402 |
1 |
1 |
112 |
◊ |
G |
x,y,z |
1_555 |
5 |
2 |
5338 |
31.5 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.057 |
71 |
|
[CD]D:401 |
1 |
1 |
112 |
◊ |
E |
x,y,z |
1_555 |
5 |
2 |
5538 |
31.5 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.057 |
72 |
|
[CD]B:401 |
1 |
1 |
112 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
5500 |
31.1 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.057 |
73 |
|
[CD]C:403 |
1 |
1 |
112 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
5344 |
30.9 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.057 |
74 |
|
[CD]A:405 |
1 |
1 |
112 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
5476 |
30.6 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.057 |
75 |
|
[CD]E:402 |
1 |
1 |
112 |
◊ |
F |
x,y,z |
1_555 |
5 |
2 |
5432 |
30.6 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.057 |
| Average: |
31.0 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.057 |
| 39 |
76 |
|
[CD]A:401 |
1 |
1 |
112 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
5500 |
27.9 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.059 |
77 |
|
[CD]A:404 |
1 |
1 |
112 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
5476 |
27.8 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.059 |
78 |
|
[CD]A:403 |
1 |
1 |
112 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
5635 |
27.4 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.059 |
79 |
|
[CD]C:402 |
1 |
1 |
112 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
5538 |
27.1 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.059 |
80 |
|
[CD]C:401 |
1 |
1 |
112 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
5344 |
27.0 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.059 |
81 |
|
[CD]E:401 |
1 |
1 |
112 |
◊ |
F |
-x-1,y,-z |
2_455 |
3 |
1 |
5432 |
26.6 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.059 |
| Average: |
27.3 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.059 |
| 40 |
82 |
|
[SO4]E:403 |
1 |
1 |
186 |
◊ |
[SO4]D:403 |
-x-1/2,y-1/2,-z-1/2 |
4_444 |
3 |
1 |
186 |
7.2 |
-1.7 |
0.891 |
0 |
0 |
0 |
0.025 |
| 41 |
83 |
|
[CD]C:403 |
1 |
1 |
112 |
◊ |
[CD]C:402 |
x,y,z |
1_555 |
1 |
1 |
112 |
6.5 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.004 |
| 42 |
84 |
|
[CD]E:402 |
1 |
1 |
112 |
◊ |
[CD]E:401 |
x,y,z |
1_555 |
1 |
1 |
112 |
6.4 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.004 |
| 43 |
85 |
|
[CD]D:401 |
1 |
1 |
112 |
◊ |
[CD]C:401 |
x,y,z |
1_555 |
1 |
1 |
112 |
5.9 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.003 |
| 44 |
86 |
|
[CD]A:405 |
1 |
1 |
112 |
◊ |
[CD]A:401 |
x,y,z |
1_555 |
1 |
1 |
112 |
5.7 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.003 |
| 45 |
87 |
|
[CD]A:403 |
1 |
1 |
112 |
◊ |
[CD]A:402 |
x,y,z |
1_555 |
1 |
1 |
112 |
4.4 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.002 |
| 46 |
88 |
|
[CD]B:401 |
1 |
1 |
112 |
◊ |
[CD]A:404 |
x,y,z |
1_555 |
1 |
1 |
112 |
4.0 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.002 |
|