| ## |
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 |
69 |
20 |
7624 |
◊ |
C |
x,y,z |
1_555 |
67 |
20 |
21548 |
672.8 |
-5.6 |
0.291 |
9 |
1 |
0 |
0.000 |
2 |
|
B |
71 |
21 |
7545 |
◊ |
A |
x,y,z |
1_555 |
67 |
21 |
21629 |
660.7 |
-6.1 |
0.258 |
7 |
1 |
0 |
0.000 |
| Average: |
666.7 |
-5.8 |
0.274 |
8 |
1 |
0 |
0.000 |
| 2 |
3 |
|
A |
64 |
16 |
21629 |
◊ |
C |
-x,y-1/2,-z+1/2 |
3_545 |
66 |
17 |
21548 |
559.3 |
-9.0 |
0.062 |
3 |
0 |
0 |
0.000 |
| 3 |
4 |
|
A |
62 |
17 |
21629 |
x |
A |
x-1/2,-y-1/2,-z |
4_445 |
68 |
17 |
21629 |
539.9 |
-4.2 |
0.340 |
5 |
1 |
0 |
0.000 |
| 4 |
5 |
|
A |
51 |
13 |
21629 |
◊ |
C |
x-1,y,z |
1_455 |
50 |
13 |
21548 |
420.4 |
0.4 |
0.688 |
2 |
0 |
0 |
0.000 |
| 5 |
6 |
|
C |
40 |
13 |
21548 |
x |
C |
x-1/2,-y+1/2,-z |
4_455 |
35 |
12 |
21548 |
348.6 |
-1.3 |
0.421 |
3 |
2 |
0 |
0.000 |
| 6 |
7 |
|
D |
28 |
8 |
7624 |
◊ |
A |
x,y,z |
1_555 |
37 |
9 |
21629 |
292.6 |
-0.8 |
0.578 |
3 |
1 |
0 |
0.000 |
8 |
|
B |
31 |
9 |
7545 |
◊ |
C |
x,y,z |
1_555 |
37 |
9 |
21548 |
288.3 |
-1.2 |
0.522 |
3 |
1 |
0 |
0.000 |
| Average: |
290.5 |
-1.0 |
0.550 |
3 |
1 |
0 |
0.000 |
| 7 |
9 |
|
B |
25 |
13 |
7545 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
32 |
10 |
7624 |
166.0 |
-0.7 |
0.601 |
0 |
0 |
0 |
0.000 |
| 8 |
10 |
|
[SO4]C:1406 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
21 |
9 |
21548 |
126.3 |
-19.0 |
0.718 |
6 |
0 |
0 |
0.018 |
| 9 |
11 |
|
[SO4]A:1408 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
20 |
9 |
21629 |
118.6 |
-18.4 |
0.704 |
8 |
0 |
0 |
0.019 |
| 10 |
12 |
|
D |
9 |
3 |
7624 |
◊ |
C |
x-1/2,-y+1/2,-z |
4_455 |
14 |
6 |
21548 |
112.2 |
-0.3 |
0.445 |
0 |
0 |
0 |
0.000 |
| 11 |
13 |
|
[SO4]A:1407 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
17 |
7 |
21629 |
109.0 |
-19.3 |
0.703 |
9 |
0 |
0 |
0.020 |
| 12 |
14 |
|
[SO4]C:1407 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
16 |
8 |
21548 |
108.7 |
-19.6 |
0.700 |
9 |
0 |
0 |
0.020 |
| 13 |
15 |
|
[SO4]C:1405 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
16 |
5 |
21548 |
97.2 |
-13.4 |
0.853 |
5 |
0 |
0 |
0.013 |
| 14 |
16 |
|
[GOL]A:1403 |
6 |
1 |
218 |
f |
A |
x,y,z |
1_555 |
13 |
4 |
21629 |
94.7 |
-0.6 |
0.504 |
2 |
0 |
0 |
0.001 |
| 15 |
17 |
|
[SO4]A:1405 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
14 |
4 |
21629 |
92.5 |
-13.4 |
0.833 |
5 |
0 |
0 |
0.013 |
| 16 |
18 |
|
[GOL]A:1415 |
6 |
1 |
217 |
f |
A |
x,y,z |
1_555 |
16 |
6 |
21629 |
89.9 |
0.6 |
0.666 |
2 |
0 |
0 |
0.000 |
| 17 |
19 |
|
[SO4]A:1409 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
11 |
6 |
21629 |
86.0 |
-13.2 |
0.774 |
8 |
0 |
0 |
0.014 |
| 18 |
20 |
|
[SO4]C:1404 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
11 |
6 |
21548 |
85.9 |
-13.3 |
0.693 |
6 |
0 |
0 |
0.013 |
| 19 |
21 |
|
[SO4]A:1419 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
21629 |
85.5 |
-13.3 |
0.645 |
3 |
0 |
0 |
0.013 |
| 20 |
22 |
|
[EOH]A:1410 |
3 |
1 |
171 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
21629 |
83.0 |
3.5 |
0.308 |
0 |
0 |
0 |
0.000 |
| 21 |
23 |
|
[GOL]A:1402 |
5 |
1 |
217 |
f |
A |
x,y,z |
1_555 |
14 |
7 |
21629 |
83.0 |
-0.8 |
0.445 |
0 |
0 |
0 |
0.000 |
| 22 |
24 |
|
[GOL]C:1421 |
5 |
1 |
212 |
f |
C |
x,y,z |
1_555 |
15 |
5 |
21548 |
81.3 |
0.5 |
0.720 |
3 |
0 |
0 |
0.000 |
| 23 |
25 |
|
[EOH]B:205 |
3 |
1 |
172 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
7545 |
81.2 |
2.3 |
0.127 |
1 |
0 |
0 |
0.000 |
| 24 |
26 |
|
[EOH]A:1412 |
3 |
1 |
172 |
f |
A |
x,y,z |
1_555 |
12 |
3 |
21629 |
80.7 |
2.3 |
0.133 |
1 |
0 |
0 |
0.000 |
| 25 |
27 |
|
[EOH]C:1412 |
3 |
1 |
170 |
f |
C |
x,y,z |
1_555 |
12 |
6 |
21548 |
80.6 |
2.3 |
0.126 |
1 |
0 |
0 |
0.000 |
| 26 |
28 |
|
[EOH]D:205 |
3 |
1 |
171 |
f |
D |
x,y,z |
1_555 |
14 |
4 |
7624 |
80.4 |
2.8 |
0.164 |
3 |
0 |
0 |
0.000 |
| 27 |
29 |
|
[SO4]C:1409 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
11 |
6 |
21548 |
79.9 |
-11.0 |
0.865 |
6 |
0 |
0 |
0.012 |
| 28 |
30 |
|
[SO4]B:203 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
13 |
5 |
7545 |
78.4 |
-11.3 |
0.716 |
3 |
0 |
0 |
0.036 |
| 29 |
31 |
|
[EOH]C:1411 |
3 |
1 |
173 |
f |
C |
x,y,z |
1_555 |
14 |
5 |
21548 |
78.1 |
2.2 |
0.134 |
2 |
0 |
0 |
0.000 |
| 30 |
32 |
|
[EOH]A:1411 |
3 |
1 |
173 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
21629 |
77.7 |
2.4 |
0.137 |
3 |
0 |
0 |
0.000 |
| 31 |
33 |
|
[SO4]B:201 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
13 |
6 |
7545 |
77.6 |
-11.4 |
0.716 |
2 |
0 |
0 |
0.035 |
| 32 |
34 |
|
A |
14 |
6 |
21629 |
◊ |
[EOH]A:1413 |
x-1/2,-y-1/2,-z |
4_445 |
3 |
1 |
172 |
77.2 |
2.2 |
0.138 |
0 |
0 |
0 |
0.000 |
| 33 |
35 |
|
[SO4]A:1414 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
21629 |
77.1 |
-11.8 |
0.616 |
3 |
0 |
0 |
0.011 |
| 34 |
36 |
|
[SO4]D:203 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
11 |
4 |
7624 |
76.0 |
-11.3 |
0.738 |
2 |
0 |
0 |
0.037 |
| 35 |
37 |
|
[SO4]D:201 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
12 |
5 |
7624 |
76.0 |
-10.7 |
0.842 |
2 |
0 |
0 |
0.035 |
| 36 |
38 |
|
[SO4]B:202 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
7545 |
73.0 |
-10.8 |
0.760 |
2 |
0 |
0 |
0.034 |
| 37 |
39 |
|
[EOH]C:1419 |
3 |
1 |
172 |
◊ |
C |
x,y,z |
1_555 |
8 |
3 |
21548 |
72.4 |
1.9 |
0.126 |
1 |
0 |
0 |
0.000 |
| 38 |
40 |
|
[SO4]D:202 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
7624 |
72.2 |
-10.7 |
0.769 |
2 |
0 |
0 |
0.035 |
| 39 |
41 |
|
[GOL]A:1401 |
5 |
1 |
220 |
f |
A |
x,y,z |
1_555 |
10 |
4 |
21629 |
72.2 |
-0.8 |
0.419 |
0 |
0 |
0 |
0.000 |
| 40 |
42 |
|
[SO4]C:1402 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
21548 |
71.2 |
-9.7 |
0.621 |
0 |
0 |
0 |
0.008 |
| 41 |
43 |
|
[SO4]A:1406 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
11 |
4 |
21629 |
71.2 |
-9.8 |
0.857 |
2 |
0 |
0 |
0.009 |
| 42 |
44 |
|
[EOH]C:1418 |
3 |
1 |
173 |
f |
C |
x,y,z |
1_555 |
13 |
3 |
21548 |
70.7 |
2.3 |
0.143 |
0 |
0 |
0 |
0.000 |
| 43 |
45 |
|
[SO4]C:1408 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
10 |
4 |
21548 |
70.0 |
-9.1 |
0.889 |
2 |
0 |
0 |
0.008 |
| 44 |
46 |
|
[SO4]C:1401 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
10 |
5 |
21548 |
69.6 |
-8.8 |
0.786 |
2 |
0 |
0 |
0.008 |
| 45 |
47 |
|
[EOH]B:204 |
2 |
1 |
172 |
◊ |
B |
x,y,z |
1_555 |
8 |
3 |
7545 |
68.2 |
3.0 |
0.495 |
0 |
0 |
0 |
0.000 |
| 46 |
48 |
|
[EOH]C:1420 |
3 |
1 |
172 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
21548 |
67.8 |
1.7 |
0.000 |
1 |
0 |
0 |
0.000 |
| 47 |
49 |
|
[EOH]C:1414 |
3 |
1 |
173 |
◊ |
C |
x,y,z |
1_555 |
8 |
3 |
21548 |
66.8 |
1.7 |
0.000 |
1 |
0 |
0 |
0.000 |
| 48 |
50 |
|
[GOL]C:1413 |
6 |
1 |
216 |
f |
C |
x,y,z |
1_555 |
11 |
5 |
21548 |
65.6 |
-0.8 |
0.426 |
0 |
0 |
0 |
0.000 |
| 49 |
51 |
|
[SO4]A:1404 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
21629 |
64.5 |
-8.6 |
0.856 |
3 |
0 |
0 |
0.009 |
| 50 |
52 |
|
[EOH]C:1417 |
3 |
1 |
172 |
◊ |
C |
x,y,z |
1_555 |
8 |
3 |
21548 |
62.3 |
1.1 |
0.000 |
1 |
0 |
0 |
0.000 |
| 51 |
53 |
|
[EOH]D:204 |
3 |
1 |
172 |
f |
D |
x,y,z |
1_555 |
8 |
3 |
7624 |
58.5 |
1.5 |
0.000 |
2 |
0 |
0 |
0.000 |
| 52 |
54 |
|
[EOH]A:1416 |
3 |
1 |
172 |
f |
A |
x,y,z |
1_555 |
9 |
2 |
21629 |
58.1 |
1.6 |
0.842 |
1 |
0 |
0 |
0.000 |
| 53 |
55 |
|
[EOH]A:1418 |
3 |
1 |
172 |
f |
A |
x,y,z |
1_555 |
6 |
3 |
21629 |
52.6 |
1.9 |
0.911 |
1 |
0 |
0 |
0.000 |
| 54 |
56 |
|
[SO4]C:1403 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
7 |
4 |
21548 |
52.2 |
-6.4 |
0.747 |
1 |
0 |
0 |
0.006 |
| 55 |
57 |
|
[SO4]A:1409 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
6 |
3 |
7624 |
49.2 |
-5.1 |
0.941 |
1 |
0 |
0 |
0.000 |
| 56 |
58 |
|
[SO4]C:1404 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
7 |
3 |
7545 |
48.8 |
-5.7 |
0.900 |
1 |
0 |
0 |
0.000 |
| 57 |
59 |
|
[EOH]D:204 |
2 |
1 |
172 |
◊ |
C |
x,y,z |
1_555 |
8 |
5 |
21548 |
44.3 |
0.9 |
0.193 |
0 |
0 |
0 |
0.000 |
| 58 |
60 |
|
[EOH]B:204 |
3 |
1 |
172 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
21629 |
44.2 |
0.8 |
0.618 |
0 |
0 |
0 |
0.000 |
| 59 |
61 |
|
[EOH]C:1415 |
3 |
1 |
171 |
f |
C |
x,y,z |
1_555 |
7 |
3 |
21548 |
43.4 |
0.9 |
0.702 |
1 |
0 |
0 |
0.000 |
| 60 |
62 |
|
[EOH]A:1413 |
3 |
1 |
172 |
f |
A |
x,y,z |
1_555 |
3 |
1 |
21629 |
41.7 |
1.6 |
0.906 |
0 |
0 |
0 |
0.000 |
| 61 |
63 |
|
[EOH]C:1410 |
3 |
1 |
173 |
f |
C |
x-1/2,-y+1/2,-z |
4_455 |
6 |
2 |
21548 |
40.8 |
1.3 |
0.803 |
0 |
0 |
0 |
0.000 |
| 62 |
64 |
|
[EOH]A:1417 |
3 |
1 |
171 |
f |
A |
x,y,z |
1_555 |
3 |
1 |
21629 |
39.7 |
1.8 |
0.974 |
2 |
0 |
0 |
0.000 |
| 63 |
65 |
|
[EOH]C:1416 |
3 |
1 |
172 |
f |
C |
x,y,z |
1_555 |
3 |
2 |
21548 |
39.4 |
2.4 |
0.978 |
0 |
0 |
0 |
0.000 |
| 64 |
66 |
|
[GOL]A:1403 |
2 |
1 |
218 |
◊ |
C |
-x,y-1/2,-z+1/2 |
3_545 |
4 |
1 |
21548 |
31.8 |
0.0 |
0.461 |
0 |
0 |
0 |
0.000 |
| 65 |
67 |
|
[EOH]C:1410 |
2 |
1 |
173 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
21548 |
28.6 |
1.4 |
0.962 |
0 |
0 |
0 |
0.000 |
| 66 |
68 |
|
B |
2 |
2 |
7545 |
◊ |
C |
-x+1,y-1/2,-z+1/2 |
3_645 |
3 |
3 |
21548 |
17.6 |
1.2 |
0.927 |
0 |
0 |
0 |
0.000 |
| 67 |
69 |
|
[SO4]A:1414 |
2 |
1 |
187 |
◊ |
C |
-x,y-1/2,-z+1/2 |
3_545 |
3 |
2 |
21548 |
15.6 |
-1.7 |
0.842 |
0 |
0 |
0 |
0.000 |
| 68 |
70 |
|
[GOL]A:1402 |
1 |
1 |
217 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
7545 |
15.0 |
0.2 |
0.551 |
0 |
0 |
0 |
0.000 |
| 69 |
71 |
|
A |
2 |
2 |
21629 |
◊ |
B |
x-1,y,z |
1_455 |
3 |
2 |
7545 |
14.5 |
0.6 |
0.848 |
0 |
0 |
0 |
0.000 |
72 |
|
D |
1 |
1 |
7624 |
◊ |
C |
x-1,y,z |
1_455 |
1 |
1 |
21548 |
4.6 |
0.2 |
0.839 |
0 |
0 |
0 |
0.000 |
| Average: |
9.5 |
0.4 |
0.843 |
0 |
0 |
0 |
0.000 |
| 70 |
73 |
|
[EOH]C:1416 |
2 |
1 |
172 |
f |
[SO4]C:1405 |
x,y,z |
1_555 |
1 |
1 |
186 |
10.0 |
-0.9 |
0.894 |
0 |
0 |
0 |
0.000 |
| 71 |
74 |
|
A |
1 |
1 |
21629 |
f |
[EOH]C:1419 |
-x,y-1/2,-z+1/2 |
3_545 |
1 |
1 |
172 |
9.0 |
0.4 |
0.914 |
0 |
0 |
0 |
0.000 |
| 72 |
75 |
|
[EOH]C:1419 |
2 |
1 |
172 |
f |
[EOH]C:1417 |
x,y,z |
1_555 |
1 |
1 |
172 |
7.3 |
0.3 |
1.000 |
0 |
0 |
0 |
0.000 |
| 73 |
76 |
|
[SO4]C:1402 |
2 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
7624 |
6.7 |
-0.9 |
0.523 |
0 |
0 |
0 |
0.000 |
| 74 |
77 |
|
C |
1 |
1 |
21548 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
21629 |
5.3 |
0.1 |
0.718 |
0 |
0 |
0 |
0.000 |
| 75 |
78 |
|
[SO4]A:1406 |
1 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
7624 |
2.5 |
-0.3 |
0.867 |
0 |
0 |
0 |
0.000 |
| 76 |
79 |
|
[SO4]A:1408 |
1 |
1 |
186 |
f |
[SO4]A:1407 |
x,y,z |
1_555 |
1 |
1 |
184 |
1.5 |
-0.4 |
1.000 |
0 |
0 |
0 |
0.000 |
| 77 |
80 |
|
[EOH]A:1417 |
1 |
1 |
171 |
f |
[SO4]A:1405 |
x,y,z |
1_555 |
1 |
1 |
185 |
1.0 |
-0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
| 78 |
81 |
|
[EOH]C:1414 |
1 |
1 |
173 |
f |
D |
x,y,z |
1_555 |
1 |
1 |
7624 |
0.8 |
0.1 |
0.861 |
0 |
0 |
0 |
0.000 |
| 79 |
82 |
|
B |
1 |
1 |
7545 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
1 |
1 |
21629 |
0.7 |
-0.0 |
0.617 |
0 |
0 |
0 |
0.000 |
| 80 |
83 |
|
[SO4]C:1407 |
1 |
1 |
184 |
f |
[SO4]C:1406 |
x,y,z |
1_555 |
1 |
1 |
184 |
0.5 |
-0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
|