| ## |
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 |
|
H |
102 |
27 |
8373 |
◊ |
A |
x,y-1,z+1 |
1_546 |
96 |
30 |
7601 |
898.7 |
1.7 |
0.788 |
18 |
2 |
0 |
0.093 |
2 |
|
E |
98 |
23 |
8338 |
◊ |
C |
x,y,z |
1_555 |
92 |
29 |
7696 |
892.5 |
2.0 |
0.841 |
19 |
2 |
0 |
0.093 |
3 |
|
G |
89 |
21 |
8417 |
◊ |
B |
x,y,z |
1_555 |
88 |
28 |
7530 |
833.5 |
1.8 |
0.766 |
18 |
3 |
0 |
0.093 |
4 |
|
D |
92 |
27 |
7602 |
◊ |
F |
x,y-1,z+1 |
1_546 |
97 |
25 |
8512 |
830.1 |
-0.6 |
0.713 |
15 |
2 |
0 |
0.093 |
| Average: |
863.7 |
1.2 |
0.777 |
18 |
2 |
0 |
0.093 |
| 2 |
5 |
|
F |
45 |
12 |
8512 |
◊ |
A |
x,y,z |
1_555 |
48 |
17 |
7601 |
455.8 |
0.4 |
0.644 |
8 |
4 |
0 |
0.000 |
| 3 |
6 |
|
C |
51 |
16 |
7696 |
◊ |
A |
x,y,z |
1_555 |
50 |
16 |
7601 |
435.3 |
0.0 |
0.653 |
5 |
1 |
0 |
0.000 |
7 |
|
D |
40 |
12 |
7602 |
◊ |
B |
x,y,z |
1_555 |
44 |
13 |
7530 |
342.5 |
-2.0 |
0.456 |
4 |
0 |
0 |
0.000 |
| Average: |
388.9 |
-1.0 |
0.554 |
5 |
1 |
0 |
0.000 |
| 4 |
8 |
|
[8KS]G:201 |
29 |
1 |
608 |
f |
G |
x,y,z |
1_555 |
48 |
20 |
8417 |
403.9 |
-3.7 |
0.256 |
2 |
0 |
0 |
0.055 |
9 |
|
[8KS]H:201 |
29 |
1 |
604 |
f |
H |
x,y,z |
1_555 |
51 |
20 |
8373 |
397.3 |
-4.5 |
0.200 |
2 |
0 |
0 |
0.055 |
10 |
|
[8KS]E:201 |
29 |
1 |
601 |
f |
E |
x,y,z |
1_555 |
50 |
20 |
8338 |
397.0 |
-4.6 |
0.219 |
4 |
0 |
0 |
0.055 |
| Average: |
399.4 |
-4.2 |
0.225 |
3 |
0 |
0 |
0.055 |
| 5 |
11 |
|
[8KS]F:201 |
29 |
1 |
613 |
f |
F |
x,y,z |
1_555 |
51 |
20 |
8512 |
388.7 |
-4.3 |
0.255 |
2 |
0 |
0 |
0.034 |
| 6 |
12 |
|
H |
46 |
13 |
8373 |
◊ |
E |
x,y,z |
1_555 |
42 |
12 |
8338 |
364.0 |
-3.1 |
0.430 |
7 |
0 |
0 |
0.005 |
13 |
|
G |
42 |
12 |
8417 |
◊ |
F |
x,y-1,z |
1_545 |
42 |
11 |
8512 |
340.4 |
-5.4 |
0.253 |
5 |
0 |
0 |
0.005 |
| Average: |
352.2 |
-4.3 |
0.342 |
6 |
0 |
0 |
0.005 |
| 7 |
14 |
|
E |
35 |
12 |
8338 |
◊ |
G |
x-1,y,z+1 |
1_456 |
31 |
12 |
8417 |
354.6 |
1.6 |
0.816 |
8 |
8 |
0 |
0.018 |
15 |
|
H |
35 |
13 |
8373 |
◊ |
F |
x-1,y-1,z+1 |
1_446 |
33 |
13 |
8512 |
350.8 |
2.1 |
0.846 |
8 |
8 |
0 |
0.018 |
| Average: |
352.7 |
1.9 |
0.831 |
8 |
8 |
0 |
0.018 |
| 8 |
16 |
|
[MYR]A:205 |
16 |
1 |
468 |
f |
A |
x,y,z |
1_555 |
44 |
22 |
7601 |
328.5 |
4.3 |
0.295 |
2 |
0 |
0 |
0.000 |
17 |
|
[MYR]C:204 |
16 |
1 |
460 |
f |
C |
x,y,z |
1_555 |
41 |
21 |
7696 |
326.4 |
4.1 |
0.275 |
2 |
0 |
0 |
0.000 |
18 |
|
[MYR]D:204 |
16 |
1 |
452 |
f |
D |
x,y,z |
1_555 |
44 |
21 |
7602 |
324.4 |
4.8 |
0.363 |
2 |
0 |
0 |
0.000 |
19 |
|
[MYR]B:204 |
16 |
1 |
459 |
f |
B |
x,y,z |
1_555 |
41 |
22 |
7530 |
322.9 |
4.9 |
0.372 |
2 |
0 |
0 |
0.000 |
| Average: |
325.5 |
4.5 |
0.326 |
2 |
0 |
0 |
0.000 |
| 9 |
20 |
|
[8KS]C:201 |
28 |
1 |
606 |
f |
C |
x,y,z |
1_555 |
41 |
14 |
7696 |
309.4 |
-2.5 |
0.273 |
0 |
0 |
0 |
0.028 |
21 |
|
[8KS]D:201 |
28 |
1 |
609 |
f |
D |
x,y,z |
1_555 |
44 |
14 |
7602 |
305.3 |
-2.2 |
0.314 |
0 |
0 |
0 |
0.028 |
22 |
|
[8KS]A:201 |
28 |
1 |
604 |
f |
A |
x,y,z |
1_555 |
38 |
13 |
7601 |
303.1 |
-2.4 |
0.262 |
0 |
0 |
0 |
0.028 |
23 |
|
[8KS]B:201 |
28 |
1 |
608 |
f |
B |
x,y,z |
1_555 |
41 |
14 |
7530 |
297.4 |
-1.9 |
0.346 |
0 |
0 |
0 |
0.028 |
| Average: |
303.8 |
-2.2 |
0.299 |
0 |
0 |
0 |
0.028 |
| 10 |
24 |
|
H |
36 |
14 |
8373 |
◊ |
D |
x,y,z |
1_555 |
34 |
9 |
7602 |
283.5 |
2.8 |
0.785 |
5 |
2 |
0 |
0.000 |
| 11 |
25 |
|
G |
32 |
7 |
8417 |
◊ |
A |
x,y,z |
1_555 |
29 |
9 |
7601 |
262.2 |
0.7 |
0.660 |
3 |
1 |
0 |
0.000 |
| 12 |
26 |
|
[1PE]G:204 |
12 |
1 |
469 |
f |
G |
x,y,z |
1_555 |
31 |
9 |
8417 |
195.6 |
-1.4 |
0.580 |
2 |
0 |
0 |
0.028 |
| 13 |
27 |
|
[1PE]H:203 |
13 |
1 |
446 |
◊ |
F |
x-1,y-1,z+1 |
1_446 |
28 |
8 |
8512 |
170.4 |
1.0 |
0.704 |
0 |
0 |
0 |
0.000 |
| 14 |
28 |
|
[1PE]H:203 |
14 |
1 |
446 |
f |
H |
x,y,z |
1_555 |
25 |
7 |
8373 |
166.9 |
-0.2 |
0.586 |
0 |
0 |
0 |
0.000 |
| 15 |
29 |
|
H |
12 |
4 |
8373 |
◊ |
C |
x,y-1,z |
1_545 |
25 |
9 |
7696 |
158.5 |
1.8 |
0.814 |
2 |
2 |
0 |
0.000 |
30 |
|
F |
12 |
5 |
8512 |
◊ |
B |
x,y,z |
1_555 |
20 |
8 |
7530 |
134.6 |
2.0 |
0.837 |
1 |
0 |
0 |
0.000 |
31 |
|
A |
24 |
8 |
7601 |
◊ |
E |
x,y,z-1 |
1_554 |
10 |
4 |
8338 |
130.9 |
1.7 |
0.796 |
1 |
0 |
0 |
0.000 |
32 |
|
D |
17 |
7 |
7602 |
◊ |
G |
x,y-1,z+1 |
1_546 |
10 |
5 |
8417 |
114.2 |
0.2 |
0.432 |
0 |
0 |
0 |
0.000 |
| Average: |
134.5 |
1.4 |
0.720 |
1 |
1 |
0 |
0.000 |
| 16 |
33 |
|
H |
21 |
7 |
8373 |
◊ |
D |
x-1,y,z |
1_455 |
13 |
7 |
7602 |
149.2 |
-1.5 |
0.210 |
1 |
0 |
0 |
0.008 |
34 |
|
C |
10 |
7 |
7696 |
◊ |
G |
x-1,y,z+1 |
1_456 |
17 |
7 |
8417 |
144.0 |
-0.9 |
0.235 |
0 |
0 |
0 |
0.008 |
35 |
|
A |
16 |
9 |
7601 |
◊ |
F |
x-1,y,z |
1_455 |
18 |
7 |
8512 |
128.7 |
0.6 |
0.489 |
0 |
0 |
0 |
0.008 |
36 |
|
E |
17 |
6 |
8338 |
◊ |
B |
x-1,y,z+1 |
1_456 |
11 |
7 |
7530 |
126.2 |
0.1 |
0.367 |
1 |
0 |
0 |
0.008 |
| Average: |
137.0 |
-0.4 |
0.325 |
1 |
0 |
0 |
0.008 |
| 17 |
37 |
|
B |
15 |
4 |
7530 |
◊ |
F |
x,y-1,z |
1_545 |
11 |
3 |
8512 |
139.6 |
-1.9 |
0.171 |
2 |
0 |
0 |
0.000 |
38 |
|
H |
9 |
2 |
8373 |
◊ |
C |
x,y,z |
1_555 |
15 |
4 |
7696 |
121.5 |
-0.8 |
0.357 |
0 |
0 |
0 |
0.000 |
39 |
|
E |
10 |
3 |
8338 |
◊ |
A |
x,y-1,z+1 |
1_546 |
16 |
4 |
7601 |
119.4 |
-1.6 |
0.262 |
0 |
0 |
0 |
0.000 |
40 |
|
G |
9 |
2 |
8417 |
◊ |
D |
x,y,z-1 |
1_554 |
19 |
4 |
7602 |
109.5 |
-1.7 |
0.305 |
0 |
0 |
0 |
0.000 |
| Average: |
122.5 |
-1.5 |
0.274 |
1 |
0 |
0 |
0.000 |
| 18 |
41 |
|
E |
25 |
7 |
8338 |
◊ |
[1PE]G:204 |
x-1,y,z+1 |
1_456 |
11 |
1 |
469 |
137.3 |
0.3 |
0.744 |
0 |
0 |
0 |
0.000 |
| 19 |
42 |
|
[8KS]C:201 |
10 |
1 |
606 |
◊ |
E |
x,y,z |
1_555 |
16 |
5 |
8338 |
105.0 |
0.3 |
0.598 |
1 |
0 |
0 |
0.002 |
43 |
|
H |
16 |
5 |
8373 |
◊ |
[8KS]A:201 |
x,y-1,z+1 |
1_546 |
11 |
1 |
604 |
104.9 |
0.2 |
0.574 |
1 |
0 |
0 |
0.002 |
44 |
|
[8KS]B:201 |
12 |
1 |
608 |
◊ |
G |
x,y,z |
1_555 |
15 |
5 |
8417 |
104.6 |
0.3 |
0.599 |
1 |
0 |
0 |
0.002 |
45 |
|
[8KS]D:201 |
12 |
1 |
609 |
◊ |
F |
x,y-1,z+1 |
1_546 |
16 |
5 |
8512 |
103.4 |
0.3 |
0.612 |
1 |
0 |
0 |
0.002 |
| Average: |
104.5 |
0.3 |
0.596 |
1 |
0 |
0 |
0.002 |
| 20 |
46 |
|
[SO4]D:202 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
18 |
7 |
7602 |
99.4 |
-15.7 |
0.688 |
5 |
0 |
0 |
0.217 |
| 21 |
47 |
|
G |
8 |
5 |
8417 |
◊ |
F |
x,y,z |
1_555 |
11 |
4 |
8512 |
99.3 |
-2.1 |
0.175 |
0 |
0 |
0 |
0.014 |
48 |
|
H |
4 |
3 |
8373 |
◊ |
E |
x,y-1,z |
1_545 |
3 |
2 |
8338 |
37.1 |
-1.3 |
0.144 |
0 |
0 |
0 |
0.014 |
| Average: |
68.2 |
-1.7 |
0.160 |
0 |
0 |
0 |
0.014 |
| 22 |
49 |
|
[SO4]A:204 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
15 |
7 |
7601 |
98.3 |
-15.1 |
0.692 |
5 |
0 |
0 |
0.066 |
| 23 |
50 |
|
[SO4]B:202 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
16 |
7 |
7530 |
97.4 |
-15.3 |
0.660 |
5 |
0 |
0 |
0.116 |
| 24 |
51 |
|
[SO4]C:202 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
16 |
6 |
7696 |
96.6 |
-14.9 |
0.697 |
5 |
0 |
0 |
0.101 |
| 25 |
52 |
|
E |
11 |
5 |
8338 |
◊ |
[8KS]B:201 |
x-1,y,z+1 |
1_456 |
7 |
1 |
608 |
95.1 |
-0.4 |
0.458 |
1 |
0 |
0 |
0.013 |
53 |
|
[8KS]C:201 |
7 |
1 |
606 |
◊ |
G |
x-1,y,z+1 |
1_456 |
11 |
5 |
8417 |
93.2 |
-0.5 |
0.470 |
1 |
0 |
0 |
0.013 |
54 |
|
H |
10 |
5 |
8373 |
◊ |
[8KS]D:201 |
x-1,y,z |
1_455 |
7 |
1 |
609 |
90.0 |
-0.6 |
0.428 |
1 |
0 |
0 |
0.013 |
55 |
|
[8KS]A:201 |
7 |
1 |
604 |
◊ |
F |
x-1,y,z |
1_455 |
11 |
5 |
8512 |
89.4 |
-0.4 |
0.478 |
2 |
0 |
0 |
0.013 |
| Average: |
91.9 |
-0.5 |
0.459 |
1 |
0 |
0 |
0.013 |
| 26 |
56 |
|
[SO4]D:203 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
22 |
8 |
7602 |
94.7 |
-13.3 |
0.781 |
3 |
0 |
0 |
0.177 |
| 27 |
57 |
|
[SO4]E:202 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
15 |
8 |
8338 |
92.6 |
-14.2 |
0.722 |
4 |
0 |
0 |
0.050 |
| 28 |
58 |
|
[SO4]H:202 |
5 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
17 |
7 |
8373 |
92.3 |
-14.3 |
0.708 |
4 |
0 |
0 |
0.050 |
| 29 |
59 |
|
[SO4]G:202 |
5 |
1 |
186 |
f |
G |
x,y,z |
1_555 |
15 |
7 |
8417 |
90.9 |
-13.6 |
0.702 |
5 |
0 |
0 |
0.192 |
| 30 |
60 |
|
[SO4]F:202 |
5 |
1 |
184 |
f |
F |
x,y,z |
1_555 |
12 |
5 |
8512 |
82.9 |
-11.4 |
0.813 |
4 |
0 |
0 |
0.087 |
| 31 |
61 |
|
[SO4]A:202 |
5 |
1 |
186 |
f |
E |
x,y,z-1 |
1_554 |
11 |
5 |
8338 |
79.7 |
-10.5 |
0.852 |
4 |
0 |
0 |
0.039 |
| 32 |
62 |
|
H |
11 |
5 |
8373 |
f |
[SO4]C:203 |
x,y-1,z |
1_545 |
5 |
1 |
184 |
75.9 |
-11.0 |
0.753 |
3 |
0 |
0 |
0.039 |
| 33 |
63 |
|
D |
11 |
4 |
7602 |
◊ |
[SO4]G:203 |
x,y-1,z+1 |
1_546 |
4 |
1 |
186 |
74.5 |
-9.9 |
0.855 |
3 |
0 |
0 |
0.136 |
| 34 |
64 |
|
[SO4]G:203 |
5 |
1 |
186 |
cf |
G |
x,y,z |
1_555 |
8 |
4 |
8417 |
74.4 |
-9.8 |
0.865 |
1 |
0 |
0 |
0.123 |
| 35 |
65 |
|
[SO4]B:203 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
8 |
3 |
7530 |
73.9 |
-9.1 |
0.922 |
2 |
0 |
0 |
0.066 |
| 36 |
66 |
|
[SO4]A:202 |
4 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
11 |
4 |
7601 |
72.9 |
-8.5 |
0.902 |
2 |
0 |
0 |
0.030 |
| 37 |
67 |
|
[SO4]C:203 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
11 |
4 |
7696 |
70.2 |
-10.0 |
0.767 |
3 |
0 |
0 |
0.036 |
| 38 |
68 |
|
[SO4]A:203 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
10 |
4 |
7601 |
63.0 |
-8.9 |
0.779 |
2 |
0 |
0 |
0.037 |
| 39 |
69 |
|
[SO4]F:202 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
7 |
3 |
7530 |
61.9 |
-8.1 |
0.824 |
3 |
0 |
0 |
0.062 |
| 40 |
70 |
|
G |
8 |
4 |
8417 |
◊ |
E |
x,y,z-1 |
1_554 |
6 |
3 |
8338 |
59.1 |
1.0 |
0.806 |
0 |
0 |
0 |
0.000 |
| 41 |
71 |
|
[SO4]D:203 |
5 |
1 |
186 |
◊ |
G |
x,y-1,z+1 |
1_546 |
4 |
2 |
8417 |
58.1 |
-7.4 |
0.754 |
1 |
0 |
0 |
0.095 |
| 42 |
72 |
|
[MYR]A:205 |
5 |
1 |
468 |
f |
[8KS]A:201 |
x,y,z |
1_555 |
13 |
1 |
604 |
55.7 |
-0.2 |
0.139 |
0 |
0 |
0 |
0.005 |
73 |
|
[MYR]B:204 |
4 |
1 |
459 |
f |
[8KS]B:201 |
x,y,z |
1_555 |
13 |
1 |
608 |
53.7 |
-0.6 |
0.135 |
0 |
0 |
0 |
0.005 |
74 |
|
[MYR]D:204 |
5 |
1 |
452 |
f |
[8KS]D:201 |
x,y,z |
1_555 |
12 |
1 |
609 |
52.8 |
-0.1 |
0.157 |
0 |
0 |
0 |
0.005 |
75 |
|
[MYR]C:204 |
4 |
1 |
460 |
f |
[8KS]C:201 |
x,y,z |
1_555 |
12 |
1 |
606 |
51.3 |
-0.6 |
0.121 |
0 |
0 |
0 |
0.005 |
| Average: |
53.4 |
-0.4 |
0.138 |
0 |
0 |
0 |
0.005 |
| 43 |
76 |
|
[SO4]E:203 |
4 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
9 |
4 |
8338 |
53.3 |
-6.9 |
0.807 |
2 |
0 |
0 |
0.024 |
| 44 |
77 |
|
H |
4 |
2 |
8373 |
◊ |
F |
x,y-1,z+1 |
1_546 |
5 |
2 |
8512 |
27.9 |
0.8 |
0.812 |
0 |
1 |
0 |
0.000 |
| 45 |
78 |
|
[SO4]A:203 |
4 |
1 |
186 |
◊ |
F |
x-1,y,z |
1_455 |
3 |
2 |
8512 |
22.6 |
-2.4 |
0.883 |
0 |
0 |
0 |
0.008 |
| 46 |
79 |
|
[1PE]H:203 |
2 |
1 |
446 |
◊ |
[8KS]D:201 |
x-1,y,z |
1_455 |
2 |
1 |
609 |
21.8 |
0.4 |
0.657 |
0 |
0 |
0 |
0.000 |
| 47 |
80 |
|
[SO4]E:203 |
3 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
2 |
1 |
8373 |
15.6 |
-2.0 |
0.628 |
0 |
0 |
0 |
0.000 |
| 48 |
81 |
|
[1PE]H:203 |
1 |
1 |
446 |
◊ |
[8KS]A:201 |
x,y-1,z+1 |
1_546 |
1 |
1 |
604 |
14.8 |
0.3 |
0.734 |
0 |
0 |
0 |
0.000 |
| 49 |
82 |
|
[1PE]G:204 |
1 |
1 |
469 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
7530 |
9.1 |
0.2 |
0.679 |
0 |
0 |
0 |
0.000 |
| 50 |
83 |
|
[8KS]C:201 |
1 |
1 |
606 |
◊ |
[1PE]G:204 |
x-1,y,z+1 |
1_456 |
1 |
1 |
469 |
8.6 |
0.2 |
0.670 |
0 |
0 |
0 |
0.000 |
| 51 |
84 |
|
C |
2 |
1 |
7696 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
7530 |
5.5 |
0.0 |
0.607 |
0 |
0 |
0 |
0.000 |
| 52 |
85 |
|
[SO4]A:202 |
1 |
1 |
186 |
◊ |
G |
x,y,z |
1_555 |
2 |
1 |
8417 |
4.9 |
-0.5 |
0.722 |
0 |
0 |
0 |
0.000 |
| 53 |
86 |
|
[1PE]H:203 |
1 |
1 |
446 |
◊ |
D |
x-1,y,z |
1_455 |
1 |
1 |
7602 |
3.6 |
0.1 |
0.639 |
0 |
0 |
0 |
0.000 |
| 54 |
87 |
|
[SO4]C:203 |
1 |
1 |
184 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
8338 |
2.7 |
-0.3 |
0.850 |
0 |
0 |
0 |
0.000 |
| 55 |
88 |
|
D |
1 |
1 |
7602 |
◊ |
A |
x,y-1,z+1 |
1_546 |
1 |
1 |
7601 |
0.6 |
0.0 |
0.696 |
0 |
0 |
0 |
0.000 |
|