| ## |
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 |
93 |
28 |
14203 |
◊ |
A |
x,y,z |
1_555 |
95 |
28 |
14213 |
889.4 |
-6.9 |
0.375 |
5 |
0 |
0 |
0.015 |
2 |
|
F |
93 |
28 |
14219 |
◊ |
E |
x,y,z |
1_555 |
94 |
28 |
14213 |
872.3 |
-6.7 |
0.393 |
4 |
0 |
0 |
0.015 |
3 |
|
D |
93 |
29 |
14286 |
◊ |
C |
x,y,z |
1_555 |
92 |
29 |
14264 |
869.8 |
-6.9 |
0.365 |
4 |
0 |
0 |
0.015 |
4 |
|
H |
95 |
29 |
14267 |
◊ |
G |
x,y,z |
1_555 |
95 |
28 |
14252 |
863.5 |
-6.4 |
0.408 |
5 |
0 |
0 |
0.015 |
| Average: |
873.8 |
-6.7 |
0.385 |
5 |
0 |
0 |
0.015 |
| 2 |
5 |
|
G |
52 |
18 |
14252 |
◊ |
F |
x,y,z |
1_555 |
50 |
19 |
14219 |
549.0 |
-9.6 |
0.048 |
4 |
0 |
0 |
0.024 |
6 |
|
C |
52 |
18 |
14264 |
◊ |
B |
x,y,z |
1_555 |
48 |
18 |
14203 |
547.5 |
-9.2 |
0.055 |
4 |
0 |
0 |
0.024 |
7 |
|
H |
50 |
18 |
14267 |
◊ |
E |
x,y,z |
1_555 |
49 |
18 |
14213 |
530.6 |
-9.3 |
0.050 |
4 |
0 |
0 |
0.024 |
8 |
|
D |
50 |
17 |
14286 |
◊ |
A |
x,y,z |
1_555 |
51 |
17 |
14213 |
529.4 |
-8.9 |
0.065 |
4 |
0 |
0 |
0.024 |
| Average: |
539.1 |
-9.3 |
0.054 |
4 |
0 |
0 |
0.024 |
| 3 |
9 |
|
E |
62 |
19 |
14213 |
◊ |
A |
x,y,z |
1_555 |
62 |
22 |
14213 |
548.2 |
-5.4 |
0.332 |
2 |
0 |
0 |
0.000 |
10 |
|
F |
60 |
19 |
14219 |
◊ |
B |
-x+1/2,-y,z-1/2 |
2_554 |
62 |
21 |
14203 |
529.4 |
-3.5 |
0.494 |
0 |
0 |
0 |
0.000 |
| Average: |
538.8 |
-4.4 |
0.413 |
1 |
0 |
0 |
0.000 |
| 4 |
11 |
|
H |
51 |
19 |
14267 |
◊ |
D |
x,y,z |
1_555 |
48 |
18 |
14286 |
488.6 |
-1.6 |
0.602 |
5 |
0 |
0 |
0.000 |
12 |
|
G |
50 |
19 |
14252 |
◊ |
C |
-x+1/2,-y,z-1/2 |
2_554 |
47 |
15 |
14264 |
473.4 |
-0.4 |
0.706 |
5 |
0 |
0 |
0.000 |
| Average: |
481.0 |
-1.0 |
0.654 |
5 |
0 |
0 |
0.000 |
| 5 |
13 |
|
F |
53 |
18 |
14219 |
◊ |
G |
-x+1,y-1/2,-z-1/2 |
3_644 |
49 |
14 |
14252 |
406.9 |
-1.6 |
0.582 |
1 |
0 |
0 |
0.000 |
| 6 |
14 |
|
C |
44 |
13 |
14264 |
◊ |
A |
x-1,y,z |
1_455 |
48 |
14 |
14213 |
402.1 |
-0.4 |
0.629 |
2 |
0 |
0 |
0.000 |
| 7 |
15 |
|
C |
34 |
10 |
14264 |
◊ |
B |
x-1,y,z |
1_455 |
42 |
10 |
14203 |
361.9 |
-2.2 |
0.486 |
3 |
5 |
0 |
0.000 |
| 8 |
16 |
|
[PIN]B:9012 |
15 |
1 |
463 |
◊ |
B |
x,y,z |
1_555 |
21 |
9 |
14203 |
179.0 |
4.0 |
0.532 |
1 |
0 |
0 |
0.000 |
| 9 |
17 |
|
[PIN]H:9078 |
16 |
1 |
456 |
◊ |
H |
x,y,z |
1_555 |
22 |
9 |
14267 |
176.8 |
2.4 |
0.412 |
1 |
0 |
0 |
0.000 |
| 10 |
18 |
|
D |
19 |
9 |
14286 |
◊ |
H |
x-1/2,-y+1/2,-z |
4_455 |
14 |
4 |
14267 |
128.0 |
-0.7 |
0.543 |
1 |
0 |
0 |
0.000 |
| 11 |
19 |
|
F |
15 |
7 |
14219 |
◊ |
D |
-x+1/2,-y,z-1/2 |
2_554 |
17 |
8 |
14286 |
120.3 |
0.9 |
0.717 |
1 |
2 |
0 |
0.000 |
20 |
|
H |
6 |
3 |
14267 |
◊ |
B |
-x+1/2,-y,z-1/2 |
2_554 |
8 |
4 |
14203 |
70.2 |
1.1 |
0.791 |
1 |
2 |
0 |
0.000 |
| Average: |
95.2 |
1.0 |
0.754 |
1 |
2 |
0 |
0.000 |
| 12 |
21 |
|
D |
13 |
5 |
14286 |
◊ |
A |
x-1/2,-y+1/2,-z |
4_455 |
15 |
5 |
14213 |
119.6 |
0.3 |
0.651 |
1 |
0 |
0 |
0.000 |
| 13 |
22 |
|
[BME]C:399 |
4 |
1 |
206 |
f |
C |
x,y,z |
1_555 |
13 |
7 |
14264 |
115.4 |
-1.4 |
0.305 |
0 |
0 |
0 |
0.011 |
23 |
|
[BME]D:499 |
4 |
1 |
206 |
f |
D |
x,y,z |
1_555 |
13 |
7 |
14286 |
114.8 |
-1.5 |
0.302 |
1 |
0 |
0 |
0.011 |
24 |
|
[BME]F:699 |
4 |
1 |
207 |
cf |
F |
x,y,z |
1_555 |
12 |
7 |
14219 |
114.5 |
-1.4 |
0.305 |
1 |
0 |
0 |
0.011 |
25 |
|
[BME]G:799 |
4 |
1 |
205 |
f |
G |
x,y,z |
1_555 |
13 |
7 |
14252 |
114.1 |
-1.4 |
0.307 |
0 |
0 |
0 |
0.011 |
26 |
|
[BME]B:9014 |
4 |
1 |
205 |
f |
B |
x,y,z |
1_555 |
13 |
7 |
14203 |
114.0 |
-1.4 |
0.308 |
0 |
0 |
0 |
0.011 |
27 |
|
[BME]E:599 |
4 |
1 |
206 |
f |
E |
x,y,z |
1_555 |
12 |
7 |
14213 |
113.8 |
-1.4 |
0.306 |
1 |
0 |
0 |
0.011 |
28 |
|
[BME]H:1899 |
4 |
1 |
206 |
cf |
H |
x,y,z |
1_555 |
12 |
7 |
14267 |
113.8 |
-1.3 |
0.304 |
0 |
0 |
0 |
0.011 |
29 |
|
[BME]A:368 |
4 |
1 |
205 |
cf |
A |
x,y,z |
1_555 |
13 |
7 |
14213 |
112.6 |
-1.3 |
0.318 |
0 |
0 |
0 |
0.011 |
| Average: |
114.1 |
-1.4 |
0.307 |
0 |
0 |
0 |
0.011 |
| 14 |
30 |
|
D |
12 |
6 |
14286 |
x |
D |
x-1/2,-y+1/2,-z |
4_455 |
11 |
7 |
14286 |
101.5 |
-0.7 |
0.443 |
1 |
2 |
0 |
0.000 |
| 15 |
31 |
|
F |
7 |
3 |
14219 |
f |
[PIN]H:9078 |
-x+1,y-1/2,-z-1/2 |
3_644 |
7 |
1 |
456 |
83.1 |
0.8 |
0.331 |
0 |
0 |
0 |
0.000 |
| 16 |
32 |
|
[SO4]E:561 |
5 |
1 |
187 |
f |
E |
x,y,z |
1_555 |
17 |
6 |
14213 |
82.1 |
-11.6 |
0.854 |
3 |
0 |
0 |
0.070 |
| 17 |
33 |
|
[SO4]C:366 |
5 |
1 |
188 |
f |
C |
x,y,z |
1_555 |
14 |
6 |
14264 |
81.0 |
-11.5 |
0.863 |
3 |
0 |
0 |
0.069 |
34 |
|
[SO4]A:366 |
4 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
16 |
6 |
14213 |
79.8 |
-11.4 |
0.793 |
3 |
0 |
0 |
0.069 |
| Average: |
80.4 |
-11.4 |
0.828 |
3 |
0 |
0 |
0.069 |
| 18 |
35 |
|
[SO4]H:861 |
5 |
1 |
188 |
f |
H |
x,y,z |
1_555 |
15 |
6 |
14267 |
80.9 |
-11.4 |
0.855 |
3 |
0 |
0 |
0.071 |
| 19 |
36 |
|
[SO4]G:761 |
4 |
1 |
190 |
f |
G |
x,y,z |
1_555 |
15 |
6 |
14252 |
80.6 |
-11.3 |
0.800 |
4 |
0 |
0 |
0.070 |
| 20 |
37 |
|
[BME]H:1866 |
4 |
1 |
207 |
f |
H |
x,y,z |
1_555 |
10 |
3 |
14267 |
80.6 |
-3.4 |
0.189 |
1 |
0 |
0 |
0.023 |
38 |
|
[BME]F:666 |
4 |
1 |
206 |
f |
F |
x,y,z |
1_555 |
9 |
3 |
14219 |
80.2 |
-3.4 |
0.167 |
1 |
0 |
0 |
0.023 |
39 |
|
[BME]D:466 |
4 |
1 |
206 |
f |
D |
x,y,z |
1_555 |
9 |
3 |
14286 |
79.4 |
-3.4 |
0.179 |
1 |
0 |
0 |
0.023 |
40 |
|
[BME]C:367 |
4 |
1 |
207 |
f |
C |
x,y,z |
1_555 |
8 |
3 |
14264 |
79.1 |
-3.4 |
0.157 |
2 |
0 |
0 |
0.023 |
41 |
|
[BME]A:367 |
4 |
1 |
205 |
f |
A |
x,y,z |
1_555 |
10 |
3 |
14213 |
78.6 |
-3.4 |
0.195 |
2 |
0 |
0 |
0.023 |
42 |
|
[BME]E:566 |
4 |
1 |
205 |
f |
E |
x,y,z |
1_555 |
8 |
3 |
14213 |
78.6 |
-3.4 |
0.153 |
1 |
0 |
0 |
0.023 |
43 |
|
[BME]G:766 |
4 |
1 |
206 |
f |
G |
x,y,z |
1_555 |
8 |
3 |
14252 |
77.5 |
-3.3 |
0.160 |
2 |
0 |
0 |
0.023 |
44 |
|
[BME]B:9013 |
4 |
1 |
205 |
f |
B |
x,y,z |
1_555 |
11 |
3 |
14203 |
77.2 |
-3.5 |
0.187 |
1 |
0 |
0 |
0.023 |
| Average: |
78.9 |
-3.4 |
0.173 |
1 |
0 |
0 |
0.023 |
| 21 |
45 |
|
[SO4]D:461 |
5 |
1 |
189 |
f |
D |
x,y,z |
1_555 |
16 |
6 |
14286 |
79.6 |
-11.0 |
0.862 |
3 |
0 |
0 |
0.068 |
| 22 |
46 |
|
[SO4]B:366 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
15 |
6 |
14203 |
79.1 |
-11.1 |
0.853 |
3 |
0 |
0 |
0.072 |
47 |
|
[SO4]F:661 |
5 |
1 |
187 |
f |
F |
x,y,z |
1_555 |
14 |
6 |
14219 |
78.6 |
-11.1 |
0.866 |
3 |
0 |
0 |
0.072 |
| Average: |
78.9 |
-11.1 |
0.859 |
3 |
0 |
0 |
0.072 |
| 23 |
48 |
|
C |
9 |
5 |
14264 |
◊ |
[PIN]B:9012 |
x-1,y,z |
1_455 |
7 |
1 |
463 |
74.9 |
0.7 |
0.401 |
1 |
0 |
0 |
0.000 |
| 24 |
49 |
|
[PIN]B:9012 |
7 |
1 |
463 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
14213 |
61.2 |
0.4 |
0.369 |
1 |
0 |
0 |
0.000 |
| 25 |
50 |
|
F |
8 |
3 |
14219 |
◊ |
H |
-x+1,y-1/2,-z-1/2 |
3_644 |
10 |
2 |
14267 |
58.4 |
0.0 |
0.562 |
0 |
0 |
0 |
0.000 |
| 26 |
51 |
|
F |
11 |
8 |
14219 |
◊ |
C |
-x+1/2,-y,z-1/2 |
2_554 |
6 |
3 |
14264 |
52.6 |
-0.3 |
0.539 |
0 |
0 |
0 |
0.000 |
52 |
|
G |
4 |
2 |
14252 |
◊ |
B |
-x+1/2,-y,z-1/2 |
2_554 |
8 |
6 |
14203 |
46.5 |
-0.2 |
0.530 |
0 |
0 |
0 |
0.000 |
| Average: |
49.5 |
-0.3 |
0.535 |
0 |
0 |
0 |
0.000 |
| 27 |
53 |
|
[PIN]H:9078 |
9 |
1 |
456 |
◊ |
G |
x,y,z |
1_555 |
7 |
4 |
14252 |
48.8 |
2.3 |
0.509 |
1 |
0 |
0 |
0.000 |
| 28 |
54 |
|
[BME]G:766 |
4 |
1 |
206 |
◊ |
F |
x,y,z |
1_555 |
5 |
2 |
14219 |
45.4 |
-0.5 |
0.447 |
0 |
0 |
0 |
0.002 |
55 |
|
[BME]E:566 |
4 |
1 |
205 |
◊ |
H |
x,y,z |
1_555 |
5 |
2 |
14267 |
41.6 |
-0.4 |
0.449 |
0 |
0 |
0 |
0.002 |
56 |
|
[BME]D:466 |
4 |
1 |
206 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
14213 |
41.0 |
-0.4 |
0.454 |
0 |
0 |
0 |
0.002 |
57 |
|
[BME]C:367 |
4 |
1 |
207 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
14203 |
40.5 |
-0.4 |
0.458 |
0 |
0 |
0 |
0.002 |
58 |
|
[BME]B:9013 |
4 |
1 |
205 |
◊ |
C |
x,y,z |
1_555 |
6 |
3 |
14264 |
38.6 |
-0.5 |
0.444 |
0 |
0 |
0 |
0.002 |
59 |
|
[BME]H:1866 |
4 |
1 |
207 |
◊ |
E |
x,y,z |
1_555 |
5 |
2 |
14213 |
36.9 |
-0.4 |
0.458 |
0 |
0 |
0 |
0.002 |
60 |
|
[BME]A:367 |
4 |
1 |
205 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
14286 |
36.6 |
-0.4 |
0.454 |
0 |
0 |
0 |
0.002 |
61 |
|
[BME]F:666 |
4 |
1 |
206 |
◊ |
G |
x,y,z |
1_555 |
5 |
2 |
14252 |
35.9 |
-0.4 |
0.453 |
0 |
0 |
0 |
0.002 |
| Average: |
39.6 |
-0.4 |
0.452 |
0 |
0 |
0 |
0.002 |
| 29 |
62 |
|
E |
7 |
6 |
14213 |
◊ |
D |
x,y,z |
1_555 |
4 |
2 |
14286 |
36.0 |
-0.3 |
0.505 |
0 |
0 |
0 |
0.000 |
63 |
|
H |
2 |
2 |
14267 |
◊ |
A |
x,y,z |
1_555 |
4 |
3 |
14213 |
17.9 |
-0.3 |
0.410 |
0 |
0 |
0 |
0.000 |
| Average: |
27.0 |
-0.3 |
0.458 |
0 |
0 |
0 |
0.000 |
| 30 |
64 |
|
[BME]A:367 |
2 |
1 |
205 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
14213 |
34.3 |
0.3 |
0.136 |
0 |
0 |
0 |
0.000 |
65 |
|
F |
2 |
1 |
14219 |
◊ |
[BME]B:9013 |
-x+1/2,-y,z-1/2 |
2_554 |
3 |
1 |
205 |
30.3 |
0.2 |
0.254 |
0 |
0 |
0 |
0.000 |
66 |
|
[BME]E:566 |
2 |
1 |
205 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
14213 |
23.4 |
0.3 |
0.189 |
0 |
0 |
0 |
0.000 |
| Average: |
29.4 |
0.3 |
0.193 |
0 |
0 |
0 |
0.000 |
| 31 |
67 |
|
E |
5 |
3 |
14213 |
◊ |
C |
x,y,z |
1_555 |
4 |
3 |
14264 |
32.4 |
0.7 |
0.831 |
0 |
0 |
0 |
0.000 |
| 32 |
68 |
|
[BME]F:666 |
3 |
1 |
206 |
◊ |
B |
-x+1/2,-y,z-1/2 |
2_554 |
1 |
1 |
14203 |
29.2 |
0.2 |
0.186 |
0 |
0 |
0 |
0.000 |
| 33 |
69 |
|
F |
3 |
3 |
14219 |
◊ |
H |
-x,y-1/2,-z-1/2 |
3_544 |
4 |
3 |
14267 |
24.2 |
-0.2 |
0.500 |
0 |
0 |
0 |
0.000 |
| 34 |
70 |
|
F |
2 |
2 |
14219 |
◊ |
[SO4]C:366 |
-x+1/2,-y,z-1/2 |
2_554 |
2 |
1 |
188 |
9.6 |
-1.3 |
0.605 |
0 |
0 |
0 |
0.000 |
71 |
|
[SO4]G:761 |
2 |
1 |
190 |
◊ |
B |
-x+1/2,-y,z-1/2 |
2_554 |
1 |
1 |
14203 |
8.9 |
-1.2 |
0.468 |
0 |
0 |
0 |
0.000 |
| Average: |
9.3 |
-1.3 |
0.536 |
0 |
0 |
0 |
0.000 |
| 35 |
72 |
|
[SO4]D:461 |
2 |
1 |
189 |
◊ |
E |
x,y,z |
1_555 |
2 |
2 |
14213 |
7.3 |
-1.0 |
0.616 |
0 |
0 |
0 |
0.000 |
|