| ## |
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 |
180 |
49 |
12129 |
◊ |
G |
x,y,z |
1_555 |
169 |
49 |
12820 |
1675.2 |
-21.9 |
0.069 |
23 |
4 |
0 |
0.000 |
2 |
|
D |
169 |
49 |
12495 |
◊ |
C |
x,y,z |
1_555 |
173 |
48 |
13052 |
1666.1 |
-23.3 |
0.028 |
22 |
2 |
0 |
0.000 |
3 |
|
B |
172 |
49 |
12539 |
◊ |
A |
x,y,z |
1_555 |
172 |
49 |
12950 |
1653.8 |
-24.2 |
0.030 |
21 |
2 |
0 |
0.000 |
4 |
|
F |
170 |
49 |
12406 |
◊ |
E |
x,y,z |
1_555 |
170 |
49 |
12988 |
1627.9 |
-23.9 |
0.030 |
22 |
2 |
0 |
0.000 |
| Average: |
1655.8 |
-23.3 |
0.039 |
22 |
3 |
0 |
0.000 |
| 2 |
5 |
|
E |
86 |
27 |
12988 |
◊ |
A |
x,y,z |
1_555 |
90 |
27 |
12950 |
885.2 |
-9.1 |
0.238 |
9 |
6 |
0 |
0.119 |
6 |
|
G |
85 |
26 |
12820 |
◊ |
C |
x,y,z |
1_555 |
86 |
27 |
13052 |
866.4 |
-8.9 |
0.232 |
10 |
6 |
0 |
0.119 |
| Average: |
875.8 |
-9.0 |
0.235 |
10 |
6 |
0 |
0.119 |
| 3 |
7 |
|
D |
46 |
12 |
12495 |
◊ |
H |
-y,x,z-1/4 |
3_554 |
46 |
13 |
12129 |
439.9 |
-2.7 |
0.479 |
6 |
11 |
0 |
0.000 |
8 |
|
C |
46 |
13 |
13052 |
◊ |
G |
-y,x,z-1/4 |
3_554 |
45 |
12 |
12820 |
433.5 |
-1.2 |
0.676 |
4 |
7 |
0 |
0.000 |
9 |
|
F |
50 |
15 |
12406 |
◊ |
B |
-y,x-1,z-1/4 |
3_544 |
46 |
14 |
12539 |
431.7 |
-3.4 |
0.422 |
5 |
8 |
0 |
0.000 |
10 |
|
E |
44 |
12 |
12988 |
◊ |
A |
-y,x-1,z-1/4 |
3_544 |
45 |
12 |
12950 |
421.8 |
-0.7 |
0.727 |
6 |
9 |
0 |
0.000 |
| Average: |
431.7 |
-2.0 |
0.576 |
5 |
9 |
0 |
0.000 |
| 4 |
11 |
|
D |
36 |
14 |
12495 |
◊ |
A |
-y,x-1,z-1/4 |
3_544 |
42 |
15 |
12950 |
369.7 |
-4.0 |
0.315 |
0 |
0 |
0 |
0.000 |
12 |
|
C |
45 |
14 |
13052 |
◊ |
B |
-y,x,z-1/4 |
3_554 |
42 |
14 |
12539 |
328.6 |
-1.9 |
0.562 |
2 |
0 |
0 |
0.000 |
| Average: |
349.2 |
-2.9 |
0.439 |
1 |
0 |
0 |
0.000 |
| 5 |
13 |
|
D |
36 |
10 |
12495 |
◊ |
B |
x,y,z |
1_555 |
34 |
10 |
12539 |
338.0 |
0.6 |
0.758 |
7 |
0 |
0 |
0.000 |
| 6 |
14 |
|
F |
29 |
12 |
12406 |
◊ |
G |
-y+1,x-1,z-1/4 |
3_644 |
37 |
11 |
12820 |
332.6 |
-2.0 |
0.475 |
1 |
1 |
0 |
0.000 |
| 7 |
15 |
|
E |
25 |
6 |
12988 |
◊ |
H |
-y+1,x,z-1/4 |
3_654 |
21 |
9 |
12129 |
203.3 |
0.6 |
0.740 |
0 |
0 |
0 |
0.000 |
| 8 |
16 |
|
F |
20 |
7 |
12406 |
◊ |
A |
x,y,z |
1_555 |
17 |
5 |
12950 |
160.4 |
-1.1 |
0.472 |
2 |
2 |
0 |
0.000 |
17 |
|
H |
16 |
5 |
12129 |
◊ |
C |
x,y,z |
1_555 |
15 |
4 |
13052 |
146.6 |
-1.5 |
0.360 |
2 |
2 |
0 |
0.000 |
18 |
|
G |
16 |
5 |
12820 |
◊ |
D |
x,y,z |
1_555 |
17 |
5 |
12495 |
140.7 |
-1.1 |
0.450 |
1 |
2 |
0 |
0.000 |
19 |
|
E |
18 |
4 |
12988 |
◊ |
B |
x,y,z |
1_555 |
18 |
6 |
12539 |
139.4 |
-1.3 |
0.412 |
2 |
2 |
0 |
0.000 |
| Average: |
146.8 |
-1.2 |
0.423 |
2 |
2 |
0 |
0.000 |
| 9 |
20 |
|
[SO4]F:292 |
5 |
1 |
184 |
f |
F |
x,y,z |
1_555 |
27 |
9 |
12406 |
117.8 |
-15.1 |
0.842 |
1 |
0 |
0 |
0.038 |
| 10 |
21 |
|
[SO4]C:293 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
26 |
8 |
13052 |
115.2 |
-14.6 |
0.838 |
2 |
0 |
0 |
0.099 |
| 11 |
22 |
|
[SO4]G:290 |
5 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
16 |
9 |
12820 |
111.5 |
-15.5 |
0.594 |
1 |
0 |
0 |
0.102 |
| 12 |
23 |
|
[SO4]G:291 |
5 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
22 |
9 |
12820 |
103.1 |
-14.0 |
0.799 |
0 |
0 |
0 |
0.089 |
| 13 |
24 |
|
[SO4]G:293 |
5 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
13 |
7 |
12820 |
87.8 |
-9.1 |
0.974 |
2 |
0 |
0 |
0.064 |
| 14 |
25 |
|
[SO4]A:290 |
5 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
14 |
7 |
12950 |
85.0 |
-8.7 |
0.961 |
3 |
0 |
0 |
0.086 |
| 15 |
26 |
|
[SO4]F:290 |
5 |
1 |
184 |
f |
F |
x,y,z |
1_555 |
15 |
7 |
12406 |
84.6 |
-9.0 |
0.956 |
3 |
0 |
0 |
0.025 |
| 16 |
27 |
|
[SO4]C:290 |
5 |
1 |
182 |
f |
C |
x,y,z |
1_555 |
15 |
6 |
13052 |
84.4 |
-9.0 |
0.937 |
1 |
0 |
0 |
0.060 |
| 17 |
28 |
|
[SO4]B:289 |
5 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
15 |
7 |
12539 |
81.8 |
-8.5 |
0.950 |
4 |
0 |
0 |
0.044 |
| 18 |
29 |
|
[SO4]H:289 |
5 |
1 |
183 |
f |
H |
x,y,z |
1_555 |
13 |
7 |
12129 |
81.6 |
-8.7 |
0.950 |
4 |
0 |
0 |
0.060 |
| 19 |
30 |
|
[SO4]E:291 |
5 |
1 |
183 |
f |
E |
x,y,z |
1_555 |
14 |
7 |
12988 |
81.5 |
-8.7 |
0.964 |
3 |
0 |
0 |
0.085 |
| 20 |
31 |
|
[SO4]D:290 |
5 |
1 |
182 |
f |
D |
x,y,z |
1_555 |
13 |
5 |
12495 |
80.7 |
-8.3 |
0.957 |
3 |
0 |
0 |
0.034 |
| 21 |
32 |
|
[SO4]G:292 |
5 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
13 |
4 |
12820 |
76.1 |
-11.1 |
0.748 |
0 |
0 |
0 |
0.071 |
| 22 |
33 |
|
[SO4]E:292 |
5 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
12 |
4 |
12988 |
75.9 |
-11.4 |
0.713 |
0 |
0 |
0 |
0.097 |
| 23 |
34 |
|
[SO4]A:291 |
5 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
12950 |
75.7 |
-11.3 |
0.725 |
2 |
0 |
0 |
0.104 |
| 24 |
35 |
|
[SO4]D:291 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
11 |
5 |
12495 |
73.2 |
-9.8 |
0.889 |
1 |
0 |
0 |
0.036 |
| 25 |
36 |
|
[SO4]C:294 |
5 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
14 |
6 |
13052 |
72.7 |
-11.1 |
0.661 |
3 |
0 |
0 |
0.079 |
| 26 |
37 |
|
[SO4]C:294 |
5 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
13 |
4 |
12820 |
71.7 |
-10.3 |
0.741 |
5 |
0 |
0 |
0.080 |
| 27 |
38 |
|
[SO4]A:292 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
11 |
4 |
12988 |
71.5 |
-10.4 |
0.612 |
6 |
0 |
0 |
0.111 |
| 28 |
39 |
|
[SO4]C:291 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
14 |
4 |
13052 |
71.4 |
-10.7 |
0.734 |
4 |
0 |
0 |
0.079 |
| 29 |
40 |
|
[SO4]C:291 |
5 |
1 |
186 |
◊ |
G |
x,y,z |
1_555 |
13 |
5 |
12820 |
71.2 |
-10.8 |
0.671 |
2 |
0 |
0 |
0.074 |
| 30 |
41 |
|
[SO4]E:290 |
5 |
1 |
180 |
◊ |
A |
x,y,z |
1_555 |
15 |
5 |
12950 |
70.6 |
-9.9 |
0.748 |
4 |
0 |
0 |
0.099 |
| 31 |
42 |
|
[SO4]E:290 |
5 |
1 |
180 |
f |
E |
x,y,z |
1_555 |
13 |
5 |
12988 |
70.5 |
-10.9 |
0.677 |
2 |
0 |
0 |
0.100 |
| 32 |
43 |
|
[SO4]A:292 |
5 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
13 |
5 |
12950 |
70.3 |
-11.1 |
0.646 |
2 |
0 |
0 |
0.102 |
| 33 |
44 |
|
[SO4]F:291 |
5 |
1 |
184 |
f |
F |
x,y,z |
1_555 |
10 |
4 |
12406 |
65.3 |
-8.3 |
0.817 |
1 |
0 |
0 |
0.022 |
| 34 |
45 |
|
[SO4]C:292 |
4 |
1 |
184 |
f |
B |
-y,x,z-1/4 |
3_554 |
8 |
4 |
12539 |
53.9 |
-6.5 |
0.792 |
3 |
0 |
0 |
0.033 |
| 35 |
46 |
|
[SO4]H:290 |
4 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
7 |
5 |
12129 |
53.5 |
-6.1 |
0.915 |
2 |
0 |
0 |
0.040 |
| 36 |
47 |
|
H |
9 |
3 |
12129 |
◊ |
G |
-y,x,z-1/4 |
3_554 |
3 |
1 |
12820 |
49.1 |
2.0 |
0.932 |
0 |
0 |
0 |
0.000 |
48 |
|
B |
6 |
2 |
12539 |
◊ |
A |
-y,x-1,z-1/4 |
3_544 |
2 |
1 |
12950 |
39.8 |
2.1 |
0.961 |
0 |
0 |
0 |
0.000 |
49 |
|
C |
2 |
1 |
13052 |
◊ |
D |
-y,x,z-1/4 |
3_554 |
1 |
1 |
12495 |
23.1 |
1.7 |
0.977 |
0 |
0 |
0 |
0.000 |
50 |
|
E |
1 |
1 |
12988 |
◊ |
F |
-y,x-1,z-1/4 |
3_544 |
1 |
1 |
12406 |
1.8 |
-0.1 |
0.432 |
0 |
0 |
0 |
0.000 |
| Average: |
28.5 |
1.4 |
0.825 |
0 |
0 |
0 |
0.000 |
| 37 |
51 |
|
[SO4]E:289 |
4 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
7 |
5 |
12988 |
48.4 |
-5.0 |
0.943 |
2 |
0 |
0 |
0.050 |
| 38 |
52 |
|
[SO4]A:289 |
4 |
1 |
182 |
f |
A |
x,y,z |
1_555 |
6 |
5 |
12950 |
46.9 |
-4.9 |
0.957 |
1 |
0 |
0 |
0.045 |
| 39 |
53 |
|
[SO4]D:289 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
7 |
5 |
12495 |
46.3 |
-4.7 |
0.950 |
2 |
0 |
0 |
0.020 |
| 40 |
54 |
|
[SO4]G:289 |
4 |
1 |
183 |
f |
G |
x,y,z |
1_555 |
7 |
5 |
12820 |
46.2 |
-4.5 |
0.961 |
2 |
0 |
0 |
0.035 |
| 41 |
55 |
|
[SO4]C:289 |
4 |
1 |
182 |
f |
C |
x,y,z |
1_555 |
7 |
5 |
13052 |
45.7 |
-4.7 |
0.944 |
3 |
0 |
0 |
0.039 |
| 42 |
56 |
|
[SO4]F:289 |
5 |
1 |
183 |
f |
F |
x,y,z |
1_555 |
6 |
5 |
12406 |
45.5 |
-5.4 |
0.956 |
1 |
0 |
0 |
0.014 |
| 43 |
57 |
|
[SO4]B:290 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
7 |
5 |
12539 |
45.2 |
-4.4 |
0.949 |
2 |
0 |
0 |
0.023 |
| 44 |
58 |
|
[SO4]C:292 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
4 |
1 |
13052 |
39.0 |
-4.7 |
0.491 |
0 |
0 |
0 |
0.000 |
| 45 |
59 |
|
[SO4]A:291 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
4 |
3 |
12539 |
33.2 |
-3.2 |
0.930 |
0 |
0 |
0 |
0.000 |
| 46 |
60 |
|
[SO4]D:292 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
4 |
3 |
12495 |
30.8 |
-3.0 |
0.914 |
0 |
0 |
0 |
0.011 |
| 47 |
61 |
|
[SO4]G:291 |
4 |
1 |
184 |
f |
[SO4]G:290 |
x,y,z |
1_555 |
3 |
1 |
184 |
26.4 |
-5.8 |
0.995 |
0 |
0 |
0 |
0.037 |
| 48 |
62 |
|
[SO4]D:291 |
3 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
2 |
2 |
12539 |
17.2 |
-1.9 |
0.830 |
0 |
0 |
0 |
0.000 |
| 49 |
63 |
|
C |
2 |
1 |
13052 |
◊ |
[SO4]G:292 |
-y,x,z-1/4 |
3_554 |
1 |
1 |
185 |
7.8 |
-1.1 |
0.609 |
0 |
0 |
0 |
0.000 |
| 50 |
64 |
|
[SO4]A:292 |
1 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
2 |
2 |
12539 |
4.6 |
-0.6 |
0.584 |
0 |
0 |
0 |
0.000 |
| 51 |
65 |
|
[SO4]C:291 |
1 |
1 |
186 |
◊ |
H |
x,y,z |
1_555 |
2 |
2 |
12129 |
3.1 |
-0.4 |
0.697 |
0 |
0 |
0 |
0.000 |
| 52 |
66 |
|
[SO4]G:290 |
1 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
13052 |
2.9 |
-0.3 |
0.858 |
0 |
0 |
0 |
0.002 |
| 53 |
67 |
|
F |
1 |
1 |
12406 |
◊ |
[SO4]A:291 |
-y,x-1,z-1/4 |
3_544 |
1 |
1 |
183 |
1.1 |
-0.1 |
0.834 |
0 |
0 |
0 |
0.000 |
| 54 |
68 |
|
[SO4]E:292 |
1 |
1 |
184 |
◊ |
A |
-y,x-1,z-1/4 |
3_544 |
1 |
1 |
12950 |
1.0 |
-0.1 |
0.708 |
0 |
0 |
0 |
0.000 |
| 55 |
69 |
|
[SO4]C:294 |
1 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
12495 |
0.5 |
-0.1 |
0.740 |
0 |
0 |
0 |
0.000 |
| 56 |
70 |
|
[SO4]E:290 |
1 |
1 |
180 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
12406 |
0.2 |
-0.0 |
0.792 |
0 |
0 |
0 |
0.000 |
|