| ## |
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 |
|
A |
95 |
27 |
6672 |
◊ |
B |
-x-1,-y+1/2,z-1/2 |
4_454 |
98 |
27 |
6296 |
940.0 |
-4.6 |
0.548 |
5 |
13 |
1 |
0.488 |
| 2 |
2 |
|
B |
57 |
17 |
6296 |
◊ |
A |
x,y,z |
1_555 |
61 |
19 |
6672 |
543.6 |
-1.0 |
0.695 |
5 |
1 |
0 |
0.000 |
| 3 |
3 |
|
B |
43 |
11 |
6296 |
◊ |
A |
x-1,y,z |
1_455 |
39 |
14 |
6672 |
344.0 |
-4.1 |
0.328 |
0 |
0 |
0 |
0.017 |
| 4 |
4 |
|
A |
32 |
11 |
6672 |
◊ |
A |
x,-y,-z+2 |
2_557 |
32 |
11 |
6672 |
298.9 |
-6.0 |
0.117 |
0 |
0 |
0 |
0.009 |
| 5 |
5 |
|
A |
29 |
8 |
6672 |
◊ |
A |
x,-y+1,-z+2 |
2_567 |
29 |
8 |
6672 |
249.5 |
0.6 |
0.777 |
3 |
0 |
0 |
0.000 |
| 6 |
6 |
|
B |
22 |
7 |
6296 |
◊ |
A |
-x-1,y-1/2,-z+5/2 |
3_447 |
18 |
6 |
6672 |
197.2 |
1.2 |
0.780 |
1 |
0 |
0 |
0.000 |
| 7 |
7 |
|
A |
19 |
7 |
6672 |
◊ |
B |
-x-1,y-1/2,-z+5/2 |
3_447 |
18 |
6 |
6296 |
167.0 |
-2.7 |
0.283 |
0 |
0 |
0 |
0.009 |
| 8 |
8 |
|
[EDO]B:803 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
16 |
5 |
6296 |
89.3 |
1.5 |
0.362 |
1 |
0 |
0 |
0.000 |
| 9 |
9 |
|
[IOD]A:803 |
1 |
1 |
144 |
◊ |
A |
x,y,z |
1_555 |
12 |
6 |
6672 |
80.4 |
0.2 |
0.814 |
0 |
0 |
0 |
0.000 |
| 10 |
10 |
|
[IOD]A:804 |
1 |
1 |
144 |
◊ |
A |
x,y,z |
1_555 |
13 |
6 |
6672 |
80.3 |
0.2 |
0.806 |
0 |
0 |
0 |
0.000 |
| 11 |
11 |
|
[CL]B:804 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
18 |
9 |
6296 |
77.0 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.378 |
| 12 |
12 |
|
[EDO]B:805 |
4 |
1 |
183 |
◊ |
A |
-x-1,y-1/2,-z+5/2 |
3_447 |
11 |
5 |
6672 |
75.5 |
2.6 |
0.292 |
0 |
0 |
0 |
0.000 |
| 13 |
13 |
|
[IOD]B:801 |
1 |
1 |
144 |
f |
B |
x,y,z |
1_555 |
17 |
7 |
6296 |
72.1 |
-0.6 |
0.634 |
0 |
0 |
0 |
0.018 |
14 |
|
[IOD]A:801 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
6672 |
62.7 |
0.2 |
0.802 |
0 |
0 |
0 |
0.018 |
| Average: |
67.4 |
-0.2 |
0.718 |
0 |
0 |
0 |
0.018 |
| 14 |
15 |
|
[EDO]B:805 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
6296 |
71.9 |
2.5 |
0.303 |
0 |
0 |
0 |
0.000 |
| 15 |
16 |
|
A |
11 |
4 |
6672 |
f |
[EDO]B:803 |
-x-1,-y+1/2,z-1/2 |
4_454 |
4 |
1 |
183 |
64.3 |
1.0 |
0.715 |
0 |
0 |
0 |
0.000 |
| 16 |
17 |
|
[IOD]A:802 |
1 |
1 |
144 |
x |
A |
x,y,z |
1_555 |
7 |
3 |
6672 |
64.0 |
0.0 |
0.751 |
0 |
0 |
0 |
0.000 |
| 17 |
18 |
|
[NH4]B:806 |
1 |
1 |
117 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
6296 |
52.8 |
0.4 |
0.688 |
0 |
0 |
0 |
0.000 |
| 18 |
19 |
|
A |
11 |
3 |
6672 |
x |
A |
x-1,y,z |
1_455 |
5 |
2 |
6672 |
51.8 |
-0.4 |
0.472 |
0 |
0 |
0 |
0.000 |
| 19 |
20 |
|
A |
10 |
2 |
6672 |
◊ |
[IOD]B:801 |
-x-1,-y+1/2,z-1/2 |
4_454 |
1 |
1 |
144 |
48.2 |
-0.1 |
0.763 |
0 |
0 |
0 |
0.003 |
| 20 |
21 |
|
[CL]B:802 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
7 |
3 |
6296 |
45.6 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.228 |
| 21 |
22 |
|
[NH4]A:805 |
1 |
1 |
117 |
◊ |
A |
x,y,z |
1_555 |
8 |
4 |
6672 |
44.5 |
0.4 |
0.718 |
0 |
0 |
0 |
0.000 |
| 22 |
23 |
|
[CL]B:802 |
1 |
1 |
125 |
◊ |
A |
x-1,y,z |
1_455 |
4 |
2 |
6672 |
40.4 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.021 |
| 23 |
24 |
|
[IOD]A:802 |
1 |
1 |
144 |
f |
[IOD]A:802 |
x,-y,-z+2 |
2_557 |
1 |
1 |
144 |
40.1 |
0.2 |
1.000 |
0 |
0 |
0 |
0.000 |
| 24 |
25 |
|
[IOD]A:801 |
1 |
1 |
144 |
◊ |
B |
-x-1,-y+1/2,z-1/2 |
4_454 |
6 |
2 |
6296 |
38.3 |
-0.5 |
0.539 |
0 |
0 |
0 |
0.019 |
| 25 |
26 |
|
[NH4]A:805 |
1 |
1 |
117 |
f |
B |
-x-1,-y+1/2,z-1/2 |
4_454 |
10 |
2 |
6296 |
32.5 |
0.2 |
0.745 |
0 |
0 |
0 |
0.000 |
| 26 |
27 |
|
[IOD]A:803 |
1 |
1 |
144 |
f |
B |
-x-1,y-1/2,-z+5/2 |
3_447 |
6 |
1 |
6296 |
28.2 |
-0.1 |
0.730 |
0 |
0 |
0 |
0.004 |
| 27 |
28 |
|
[CL]B:802 |
1 |
1 |
125 |
f |
[NH4]B:806 |
x,y,z |
1_555 |
1 |
1 |
117 |
28.0 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.089 |
| 28 |
29 |
|
[IOD]A:804 |
1 |
1 |
144 |
f |
B |
x,y,z |
1_555 |
3 |
1 |
6296 |
27.6 |
0.1 |
0.787 |
0 |
0 |
0 |
0.000 |
| 29 |
30 |
|
[NH4]A:805 |
1 |
1 |
117 |
◊ |
[IOD]A:801 |
x,y,z |
1_555 |
1 |
1 |
144 |
24.9 |
0.3 |
1.000 |
0 |
0 |
0 |
0.000 |
|