| ## |
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 |
150 |
46 |
13956 |
◊ |
C |
x,y,z |
1_555 |
151 |
47 |
13801 |
1500.1 |
-21.5 |
0.047 |
10 |
0 |
0 |
0.581 |
2 |
|
H |
150 |
44 |
13792 |
◊ |
G |
x,y,z |
1_555 |
151 |
46 |
13797 |
1496.2 |
-21.9 |
0.047 |
10 |
0 |
0 |
0.581 |
3 |
|
B |
149 |
46 |
13794 |
◊ |
A |
x,y,z |
1_555 |
149 |
47 |
13826 |
1486.6 |
-23.2 |
0.030 |
10 |
0 |
0 |
0.581 |
4 |
|
F |
148 |
45 |
13836 |
◊ |
E |
x,y,z |
1_555 |
149 |
46 |
13811 |
1480.0 |
-23.0 |
0.030 |
10 |
0 |
0 |
0.581 |
| Average: |
1490.7 |
-22.4 |
0.038 |
10 |
0 |
0 |
0.581 |
| 2 |
5 |
|
E |
125 |
33 |
13811 |
◊ |
D |
x,y,z |
1_555 |
121 |
34 |
13956 |
1123.5 |
-7.6 |
0.519 |
6 |
1 |
0 |
0.185 |
6 |
|
C |
118 |
33 |
13801 |
◊ |
B |
x,y,z |
1_555 |
121 |
33 |
13794 |
1113.7 |
-8.2 |
0.468 |
7 |
1 |
0 |
0.185 |
7 |
|
G |
122 |
32 |
13797 |
◊ |
F |
x,y,z |
1_555 |
121 |
32 |
13836 |
1111.1 |
-9.2 |
0.439 |
7 |
0 |
0 |
0.185 |
8 |
|
H |
117 |
32 |
13792 |
◊ |
A |
x,y,z |
1_555 |
123 |
33 |
13826 |
1110.3 |
-8.8 |
0.462 |
6 |
0 |
0 |
0.185 |
| Average: |
1114.6 |
-8.5 |
0.472 |
7 |
1 |
0 |
0.185 |
| 3 |
9 |
|
A |
52 |
17 |
13826 |
◊ |
C |
-x-1/2,y-1/2,-z |
4_445 |
51 |
17 |
13801 |
460.6 |
-4.1 |
0.451 |
0 |
0 |
0 |
0.000 |
10 |
|
G |
51 |
17 |
13797 |
◊ |
E |
-x-1/2,y-1/2,-z-1 |
4_444 |
52 |
17 |
13811 |
455.9 |
-4.1 |
0.441 |
0 |
0 |
0 |
0.000 |
| Average: |
458.2 |
-4.1 |
0.446 |
0 |
0 |
0 |
0.000 |
| 4 |
11 |
|
H |
36 |
12 |
13792 |
◊ |
F |
x,y,z |
1_555 |
46 |
18 |
13836 |
335.7 |
0.2 |
0.774 |
4 |
0 |
0 |
0.052 |
12 |
|
G |
43 |
16 |
13797 |
◊ |
E |
x,y,z |
1_555 |
33 |
11 |
13811 |
333.7 |
0.1 |
0.757 |
4 |
0 |
0 |
0.052 |
13 |
|
F |
33 |
11 |
13836 |
◊ |
D |
x,y,z |
1_555 |
43 |
16 |
13956 |
333.4 |
0.2 |
0.756 |
4 |
0 |
0 |
0.052 |
14 |
|
E |
42 |
15 |
13811 |
◊ |
C |
x,y,z |
1_555 |
34 |
11 |
13801 |
332.8 |
0.2 |
0.755 |
4 |
0 |
0 |
0.052 |
15 |
|
C |
41 |
16 |
13801 |
◊ |
A |
x,y,z |
1_555 |
33 |
11 |
13826 |
332.7 |
0.3 |
0.758 |
4 |
0 |
0 |
0.052 |
16 |
|
D |
34 |
10 |
13956 |
◊ |
B |
x,y,z |
1_555 |
43 |
15 |
13794 |
331.7 |
0.1 |
0.748 |
4 |
0 |
0 |
0.052 |
17 |
|
H |
42 |
16 |
13792 |
◊ |
B |
x,y,z |
1_555 |
35 |
11 |
13794 |
330.9 |
0.0 |
0.761 |
4 |
0 |
0 |
0.052 |
18 |
|
G |
32 |
10 |
13797 |
◊ |
A |
x,y,z |
1_555 |
44 |
15 |
13826 |
328.6 |
0.2 |
0.774 |
4 |
0 |
0 |
0.052 |
| Average: |
332.4 |
0.2 |
0.760 |
4 |
0 |
0 |
0.052 |
| 5 |
19 |
|
E |
28 |
9 |
13811 |
◊ |
C |
-x,y,-z |
2_555 |
25 |
10 |
13801 |
204.6 |
-2.7 |
0.389 |
0 |
0 |
0 |
0.000 |
| 6 |
20 |
|
[PBC]E:402 |
9 |
1 |
281 |
f |
E |
x,y,z |
1_555 |
26 |
15 |
13811 |
159.7 |
-3.9 |
0.347 |
2 |
0 |
0 |
0.101 |
21 |
|
[PBC]A:402 |
9 |
1 |
277 |
f |
A |
x,y,z |
1_555 |
27 |
15 |
13826 |
157.7 |
-4.1 |
0.337 |
1 |
0 |
0 |
0.101 |
22 |
|
[PBC]D:402 |
9 |
1 |
277 |
cf |
D |
x,y,z |
1_555 |
25 |
14 |
13956 |
156.4 |
-4.1 |
0.298 |
0 |
0 |
0 |
0.101 |
| Average: |
157.9 |
-4.0 |
0.327 |
1 |
0 |
0 |
0.101 |
| 7 |
23 |
|
G |
20 |
6 |
13797 |
◊ |
A |
-x,y,-z |
2_555 |
17 |
6 |
13826 |
158.7 |
-2.0 |
0.377 |
1 |
1 |
0 |
0.000 |
| 8 |
24 |
|
[PBC]G:402 |
9 |
1 |
277 |
f |
G |
x,y,z |
1_555 |
25 |
14 |
13797 |
158.4 |
-3.9 |
0.330 |
1 |
0 |
0 |
0.181 |
25 |
|
[PBC]H:402 |
9 |
1 |
279 |
f |
H |
x,y,z |
1_555 |
25 |
14 |
13792 |
158.3 |
-3.9 |
0.345 |
1 |
0 |
0 |
0.181 |
26 |
|
[PBC]C:402 |
9 |
1 |
274 |
f |
C |
x,y,z |
1_555 |
26 |
14 |
13801 |
156.1 |
-3.8 |
0.356 |
1 |
0 |
0 |
0.181 |
| Average: |
157.6 |
-3.9 |
0.344 |
1 |
0 |
0 |
0.181 |
| 9 |
27 |
|
[PBC]F:402 |
9 |
1 |
276 |
cf |
F |
x,y,z |
1_555 |
24 |
13 |
13836 |
155.4 |
-3.8 |
0.348 |
1 |
0 |
0 |
0.091 |
| 10 |
28 |
|
[PBC]B:402 |
9 |
1 |
273 |
cf |
B |
x,y,z |
1_555 |
24 |
13 |
13794 |
155.1 |
-3.8 |
0.343 |
1 |
0 |
0 |
0.082 |
| 11 |
29 |
|
[EDO]E:404 |
4 |
1 |
183 |
f |
E |
x,y,z |
1_555 |
20 |
8 |
13811 |
119.9 |
3.9 |
0.519 |
0 |
0 |
0 |
0.000 |
| 12 |
30 |
|
[EDO]F:404 |
4 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
21 |
8 |
13836 |
111.5 |
3.0 |
0.434 |
3 |
0 |
0 |
0.000 |
| 13 |
31 |
|
[EDO]G:403 |
4 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
19 |
8 |
13797 |
110.5 |
2.8 |
0.404 |
3 |
0 |
0 |
0.000 |
32 |
|
[EDO]A:404 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
18 |
8 |
13826 |
109.7 |
2.8 |
0.410 |
3 |
0 |
0 |
0.000 |
| Average: |
110.1 |
2.8 |
0.407 |
3 |
0 |
0 |
0.000 |
| 14 |
33 |
|
[EDO]C:403 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
20 |
8 |
13801 |
110.2 |
2.9 |
0.420 |
3 |
0 |
0 |
0.000 |
34 |
|
[EDO]E:403 |
4 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
19 |
8 |
13811 |
110.0 |
2.8 |
0.407 |
3 |
0 |
0 |
0.000 |
| Average: |
110.1 |
2.8 |
0.414 |
3 |
0 |
0 |
0.000 |
| 15 |
35 |
|
[EDO]A:406 |
4 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
16 |
8 |
13792 |
100.9 |
2.9 |
0.464 |
2 |
0 |
0 |
0.000 |
| 16 |
36 |
|
[EDO]C:404 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
16 |
7 |
13801 |
95.9 |
3.7 |
0.530 |
1 |
0 |
0 |
0.000 |
37 |
|
[EDO]B:403 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
14 |
7 |
13794 |
93.6 |
3.6 |
0.529 |
1 |
0 |
0 |
0.000 |
38 |
|
[EDO]H:403 |
4 |
1 |
182 |
f |
H |
x,y,z |
1_555 |
14 |
7 |
13792 |
91.8 |
3.6 |
0.534 |
1 |
0 |
0 |
0.000 |
| Average: |
93.8 |
3.6 |
0.531 |
1 |
0 |
0 |
0.000 |
| 17 |
39 |
|
[EDO]G:404 |
4 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
15 |
7 |
13797 |
95.5 |
3.2 |
0.530 |
2 |
0 |
0 |
0.000 |
| 18 |
40 |
|
[EDO]F:403 |
4 |
1 |
184 |
f |
F |
x,y,z |
1_555 |
15 |
7 |
13836 |
94.9 |
3.6 |
0.532 |
1 |
0 |
0 |
0.000 |
| 19 |
41 |
|
[EDO]A:405 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
15 |
7 |
13826 |
84.8 |
3.2 |
0.548 |
4 |
0 |
0 |
0.000 |
| 20 |
42 |
|
[EDO]B:404 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
16 |
7 |
13794 |
84.4 |
3.3 |
0.545 |
2 |
0 |
0 |
0.000 |
| 21 |
43 |
|
[EDO]A:403 |
4 |
1 |
183 |
◊ |
H |
x,y,z |
1_555 |
16 |
7 |
13792 |
84.3 |
3.3 |
0.546 |
1 |
0 |
0 |
0.000 |
| 22 |
44 |
|
[EDO]A:405 |
4 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
7 |
4 |
13792 |
70.0 |
1.2 |
0.186 |
1 |
0 |
0 |
0.000 |
| 23 |
45 |
|
[EDO]A:403 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
10 |
4 |
13826 |
67.6 |
1.0 |
0.606 |
2 |
0 |
0 |
0.000 |
| 24 |
46 |
|
[EDO]B:404 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
13801 |
66.6 |
1.0 |
0.580 |
1 |
0 |
0 |
0.000 |
| 25 |
47 |
|
[EDO]A:406 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
6 |
3 |
13826 |
52.5 |
1.0 |
0.849 |
0 |
0 |
0 |
0.000 |
| 26 |
48 |
|
[MG]G:401 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
5 |
5 |
13797 |
36.2 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.301 |
49 |
|
[MG]A:401 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
7 |
6 |
13826 |
36.1 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.301 |
50 |
|
[MG]E:401 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
6 |
6 |
13811 |
36.0 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.301 |
51 |
|
[MG]C:401 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
6 |
5 |
13801 |
35.9 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.301 |
52 |
|
[MG]F:401 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
5 |
5 |
13836 |
35.8 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.301 |
53 |
|
[MG]B:401 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
5 |
5 |
13794 |
35.7 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.301 |
54 |
|
[MG]H:401 |
1 |
1 |
98 |
f |
H |
x,y,z |
1_555 |
5 |
5 |
13792 |
35.6 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.301 |
55 |
|
[MG]D:401 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
5 |
5 |
13956 |
35.5 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.301 |
| Average: |
35.8 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.301 |
| 27 |
56 |
|
G |
4 |
2 |
13797 |
◊ |
F |
-x-1/2,y-1/2,-z-1 |
4_444 |
4 |
3 |
13836 |
30.6 |
1.2 |
0.906 |
1 |
0 |
0 |
0.000 |
57 |
|
H |
5 |
3 |
13792 |
◊ |
E |
-x-1/2,y-1/2,-z-1 |
4_444 |
4 |
2 |
13811 |
29.0 |
1.1 |
0.882 |
1 |
0 |
0 |
0.000 |
58 |
|
A |
4 |
2 |
13826 |
◊ |
D |
-x-1/2,y-1/2,-z |
4_445 |
5 |
3 |
13956 |
28.5 |
1.1 |
0.880 |
1 |
0 |
0 |
0.000 |
59 |
|
B |
4 |
3 |
13794 |
◊ |
C |
-x-1/2,y-1/2,-z |
4_445 |
4 |
2 |
13801 |
28.1 |
1.1 |
0.883 |
1 |
0 |
0 |
0.000 |
| Average: |
29.0 |
1.1 |
0.888 |
1 |
0 |
0 |
0.000 |
| 28 |
60 |
|
[PBC]D:402 |
3 |
1 |
277 |
f |
[MG]D:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.2 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.106 |
61 |
|
[PBC]E:402 |
3 |
1 |
281 |
f |
[MG]E:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.9 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.106 |
62 |
|
[PBC]F:402 |
3 |
1 |
276 |
f |
[MG]F:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.4 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.106 |
63 |
|
[PBC]A:402 |
3 |
1 |
277 |
f |
[MG]A:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.1 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.106 |
| Average: |
26.6 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.106 |
| 29 |
64 |
|
[PBC]H:402 |
3 |
1 |
279 |
f |
[MG]H:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.9 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.105 |
65 |
|
[PBC]C:402 |
3 |
1 |
274 |
f |
[MG]C:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.9 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.105 |
66 |
|
[PBC]B:402 |
3 |
1 |
273 |
f |
[MG]B:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.3 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.105 |
67 |
|
[PBC]G:402 |
3 |
1 |
277 |
f |
[MG]G:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
25.9 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.105 |
| Average: |
26.5 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.105 |
| 30 |
68 |
|
[PBC]E:402 |
2 |
1 |
281 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
13836 |
26.0 |
-0.8 |
0.357 |
0 |
0 |
0 |
0.018 |
69 |
|
[PBC]A:402 |
2 |
1 |
277 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
13794 |
25.1 |
-0.8 |
0.361 |
0 |
0 |
0 |
0.018 |
70 |
|
[PBC]D:402 |
2 |
1 |
277 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
13801 |
22.4 |
-0.7 |
0.390 |
0 |
0 |
0 |
0.018 |
| Average: |
24.5 |
-0.8 |
0.369 |
0 |
0 |
0 |
0.018 |
| 31 |
71 |
|
[PBC]H:402 |
2 |
1 |
279 |
◊ |
G |
x,y,z |
1_555 |
3 |
1 |
13797 |
25.6 |
-0.8 |
0.356 |
0 |
0 |
0 |
0.034 |
72 |
|
[PBC]C:402 |
2 |
1 |
274 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
13956 |
25.2 |
-0.8 |
0.360 |
0 |
0 |
0 |
0.034 |
73 |
|
[PBC]B:402 |
2 |
1 |
273 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
13826 |
25.0 |
-0.8 |
0.371 |
0 |
0 |
0 |
0.034 |
74 |
|
[PBC]G:402 |
2 |
1 |
277 |
◊ |
H |
x,y,z |
1_555 |
3 |
1 |
13792 |
24.9 |
-0.8 |
0.367 |
0 |
0 |
0 |
0.034 |
| Average: |
25.2 |
-0.8 |
0.363 |
0 |
0 |
0 |
0.034 |
| 32 |
75 |
|
[PBC]F:402 |
2 |
1 |
276 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
13811 |
24.4 |
-0.8 |
0.362 |
0 |
0 |
0 |
0.017 |
| 33 |
76 |
|
B |
5 |
2 |
13794 |
◊ |
D |
-x-1/2,y-1/2,-z |
4_445 |
4 |
2 |
13956 |
23.6 |
0.6 |
0.813 |
0 |
0 |
0 |
0.000 |
77 |
|
H |
5 |
2 |
13792 |
◊ |
F |
-x-1/2,y-1/2,-z-1 |
4_444 |
5 |
2 |
13836 |
23.1 |
0.6 |
0.806 |
0 |
0 |
0 |
0.000 |
| Average: |
23.4 |
0.6 |
0.810 |
0 |
0 |
0 |
0.000 |
|