| ## |
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 |
|
F |
98 |
23 |
8783 |
◊ |
E |
x,y,z |
1_555 |
96 |
22 |
8769 |
917.5 |
-11.6 |
0.123 |
13 |
11 |
0 |
1.000 |
2 |
|
J |
97 |
23 |
8811 |
◊ |
I |
x,y,z |
1_555 |
94 |
22 |
8735 |
909.0 |
-11.6 |
0.124 |
12 |
14 |
0 |
1.000 |
3 |
|
L |
97 |
22 |
8738 |
◊ |
K |
x,y,z |
1_555 |
94 |
22 |
8746 |
906.8 |
-12.2 |
0.106 |
14 |
12 |
0 |
1.000 |
4 |
|
H |
95 |
22 |
8627 |
◊ |
G |
x,y,z |
1_555 |
95 |
22 |
8699 |
905.1 |
-12.0 |
0.120 |
12 |
12 |
0 |
1.000 |
5 |
|
B |
94 |
22 |
8730 |
◊ |
A |
x,y,z |
1_555 |
94 |
22 |
8760 |
903.0 |
-11.5 |
0.123 |
13 |
12 |
0 |
1.000 |
6 |
|
D |
94 |
23 |
8736 |
◊ |
C |
x,y,z |
1_555 |
96 |
22 |
8701 |
902.0 |
-12.1 |
0.118 |
12 |
12 |
0 |
1.000 |
| Average: |
907.2 |
-11.8 |
0.119 |
13 |
12 |
0 |
1.000 |
| 2 |
7 |
|
L |
62 |
14 |
8738 |
◊ |
G |
-y+2,-x+2,-z+1 |
8_776 |
60 |
17 |
8699 |
573.8 |
0.5 |
0.745 |
8 |
2 |
0 |
0.000 |
8 |
|
J |
61 |
13 |
8811 |
◊ |
A |
x,y,z |
1_555 |
60 |
17 |
8760 |
573.2 |
0.7 |
0.735 |
7 |
0 |
0 |
0.000 |
9 |
|
E |
64 |
14 |
8769 |
◊ |
B |
x,y,z |
1_555 |
60 |
17 |
8730 |
573.2 |
0.3 |
0.718 |
8 |
3 |
0 |
0.000 |
10 |
|
H |
62 |
14 |
8627 |
◊ |
C |
-y+2,-x+2,-z+1 |
8_776 |
58 |
17 |
8701 |
563.7 |
-0.0 |
0.698 |
7 |
2 |
0 |
0.000 |
11 |
|
I |
64 |
14 |
8735 |
◊ |
H |
x,y,z |
1_555 |
61 |
17 |
8627 |
562.3 |
-1.0 |
0.644 |
7 |
2 |
0 |
0.000 |
12 |
|
L |
60 |
17 |
8738 |
◊ |
G |
x,y,z |
1_555 |
58 |
14 |
8699 |
559.6 |
0.1 |
0.704 |
5 |
2 |
0 |
0.000 |
13 |
|
E |
61 |
18 |
8769 |
◊ |
B |
-y+2,-x+2,-z+1 |
8_776 |
63 |
13 |
8730 |
556.7 |
-1.2 |
0.632 |
5 |
0 |
0 |
0.000 |
14 |
|
K |
62 |
14 |
8746 |
◊ |
J |
x,y,z |
1_555 |
60 |
17 |
8811 |
554.2 |
-0.2 |
0.682 |
8 |
2 |
0 |
0.000 |
15 |
|
I |
57 |
16 |
8735 |
◊ |
F |
-y+2,-x+2,-z+1 |
8_776 |
59 |
13 |
8783 |
551.4 |
-2.0 |
0.533 |
9 |
2 |
0 |
0.000 |
16 |
|
K |
58 |
17 |
8746 |
◊ |
D |
x,y,z |
1_555 |
59 |
13 |
8736 |
549.7 |
-0.3 |
0.685 |
7 |
1 |
0 |
0.000 |
17 |
|
F |
63 |
17 |
8783 |
◊ |
C |
x,y,z |
1_555 |
63 |
13 |
8701 |
547.6 |
-1.8 |
0.569 |
4 |
0 |
0 |
0.000 |
18 |
|
D |
58 |
17 |
8736 |
◊ |
A |
x,y,z |
1_555 |
57 |
13 |
8760 |
540.1 |
-0.4 |
0.671 |
7 |
1 |
0 |
0.000 |
| Average: |
558.8 |
-0.4 |
0.668 |
7 |
1 |
0 |
0.000 |
| 3 |
19 |
|
I |
58 |
15 |
8735 |
◊ |
A |
x,y,z |
1_555 |
54 |
15 |
8760 |
519.7 |
-5.9 |
0.181 |
7 |
9 |
0 |
0.483 |
20 |
|
L |
59 |
15 |
8738 |
◊ |
J |
x,y,z |
1_555 |
52 |
15 |
8811 |
519.6 |
-5.9 |
0.179 |
7 |
9 |
0 |
0.483 |
21 |
|
K |
59 |
15 |
8746 |
◊ |
G |
-y+2,-x+2,-z+1 |
8_776 |
53 |
15 |
8699 |
518.6 |
-5.7 |
0.196 |
9 |
9 |
0 |
0.483 |
22 |
|
F |
55 |
15 |
8783 |
◊ |
D |
x,y,z |
1_555 |
56 |
15 |
8736 |
518.5 |
-5.8 |
0.178 |
9 |
9 |
0 |
0.483 |
23 |
|
D |
50 |
15 |
8736 |
◊ |
B |
x,y,z |
1_555 |
59 |
15 |
8730 |
513.7 |
-6.0 |
0.187 |
7 |
9 |
0 |
0.483 |
24 |
|
I |
51 |
14 |
8735 |
◊ |
E |
-y+2,-x+2,-z+1 |
8_776 |
59 |
15 |
8769 |
509.6 |
-5.7 |
0.199 |
7 |
9 |
0 |
0.483 |
25 |
|
F |
59 |
15 |
8783 |
◊ |
B |
x,y,z |
1_555 |
50 |
14 |
8730 |
505.8 |
-6.0 |
0.167 |
8 |
8 |
0 |
0.483 |
26 |
|
K |
50 |
15 |
8746 |
◊ |
C |
x,y,z |
1_555 |
58 |
15 |
8701 |
505.5 |
-5.8 |
0.175 |
7 |
9 |
0 |
0.483 |
27 |
|
E |
53 |
14 |
8769 |
◊ |
A |
-y+2,-x+2,-z+1 |
8_776 |
59 |
15 |
8760 |
504.4 |
-5.4 |
0.195 |
8 |
9 |
0 |
0.483 |
28 |
|
L |
50 |
14 |
8738 |
◊ |
H |
x,y,z |
1_555 |
58 |
14 |
8627 |
504.1 |
-5.8 |
0.182 |
8 |
9 |
0 |
0.483 |
29 |
|
J |
60 |
15 |
8811 |
◊ |
H |
x,y,z |
1_555 |
51 |
14 |
8627 |
503.7 |
-5.9 |
0.178 |
8 |
9 |
0 |
0.483 |
30 |
|
G |
58 |
14 |
8699 |
◊ |
C |
-y+2,-x+2,-z+1 |
8_776 |
52 |
14 |
8701 |
501.9 |
-6.0 |
0.182 |
8 |
8 |
0 |
0.483 |
| Average: |
510.4 |
-5.8 |
0.183 |
8 |
9 |
0 |
0.483 |
| 4 |
31 |
|
K |
17 |
6 |
8746 |
◊ |
A |
-x+5/2,y-1/2,-z+1/2 |
5_745 |
16 |
6 |
8760 |
174.9 |
-0.5 |
0.518 |
3 |
0 |
0 |
0.000 |
32 |
|
F |
19 |
6 |
8783 |
◊ |
L |
x-1/2,-y+3/2,-z+1/2 |
6_465 |
16 |
6 |
8738 |
168.0 |
-1.3 |
0.439 |
3 |
0 |
0 |
0.000 |
33 |
|
D |
16 |
6 |
8736 |
◊ |
J |
x-1/2,-y+3/2,-z+1/2 |
6_465 |
18 |
6 |
8811 |
165.8 |
-1.2 |
0.455 |
3 |
0 |
0 |
0.000 |
34 |
|
G |
19 |
6 |
8699 |
◊ |
I |
-y+5/2,x-1/2,z+1/2 |
3_745 |
17 |
6 |
8735 |
163.1 |
-1.5 |
0.437 |
2 |
0 |
0 |
0.000 |
| Average: |
167.9 |
-1.1 |
0.462 |
3 |
0 |
0 |
0.000 |
| 5 |
35 |
|
B |
20 |
7 |
8730 |
◊ |
H |
x-1/2,-y+3/2,-z+1/2 |
6_465 |
19 |
7 |
8627 |
149.9 |
-2.1 |
0.357 |
0 |
0 |
0 |
0.000 |
36 |
|
E |
19 |
7 |
8769 |
◊ |
C |
-y+3/2,x-1/2,z+1/2 |
3_645 |
20 |
7 |
8701 |
148.6 |
-1.7 |
0.405 |
0 |
0 |
0 |
0.000 |
| Average: |
149.2 |
-1.9 |
0.381 |
0 |
0 |
0 |
0.000 |
| 6 |
37 |
|
[SO4]J:201 |
5 |
1 |
184 |
f |
J |
x,y,z |
1_555 |
11 |
5 |
8811 |
75.8 |
-10.8 |
0.648 |
3 |
0 |
0 |
0.286 |
| 7 |
38 |
|
[SO4]D:201 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
11 |
5 |
8736 |
75.5 |
-10.8 |
0.658 |
3 |
0 |
0 |
0.241 |
| 8 |
39 |
|
[SO4]L:201 |
5 |
1 |
185 |
f |
L |
x,y,z |
1_555 |
11 |
5 |
8738 |
74.8 |
-10.7 |
0.652 |
3 |
0 |
0 |
0.276 |
| 9 |
40 |
|
[SO4]F:201 |
5 |
1 |
185 |
f |
I |
-y+2,-x+2,-z+1 |
8_776 |
11 |
5 |
8735 |
74.2 |
-10.4 |
0.644 |
2 |
0 |
0 |
0.266 |
| 10 |
41 |
|
[SO4]K:201 |
5 |
1 |
185 |
f |
K |
x,y,z |
1_555 |
11 |
5 |
8746 |
73.6 |
-10.5 |
0.650 |
2 |
0 |
0 |
0.262 |
| 11 |
42 |
|
[SO4]C:203 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
10 |
5 |
8701 |
73.6 |
-10.4 |
0.652 |
3 |
0 |
0 |
0.234 |
| 12 |
43 |
|
[SO4]G:201 |
5 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
11 |
5 |
8699 |
71.5 |
-9.9 |
0.659 |
3 |
0 |
0 |
0.199 |
| 13 |
44 |
|
[SO4]H:202 |
5 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
10 |
5 |
8627 |
69.0 |
-9.6 |
0.649 |
3 |
0 |
0 |
0.193 |
| 14 |
45 |
|
[SO4]E:201 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
10 |
5 |
8769 |
56.7 |
-7.1 |
0.865 |
2 |
0 |
0 |
0.230 |
| 15 |
46 |
|
[SO4]H:201 |
5 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
10 |
5 |
8627 |
56.2 |
-6.8 |
0.879 |
2 |
0 |
0 |
0.136 |
| 16 |
47 |
|
[SO4]B:201 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
9 |
5 |
8783 |
55.9 |
-6.8 |
0.876 |
2 |
0 |
0 |
0.221 |
| 17 |
48 |
|
[SO4]C:201 |
5 |
1 |
185 |
f |
G |
-y+2,-x+2,-z+1 |
8_776 |
9 |
5 |
8699 |
55.5 |
-6.6 |
0.891 |
2 |
0 |
0 |
0.133 |
| 18 |
49 |
|
[SO4]C:201 |
5 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
9 |
5 |
8701 |
54.1 |
-6.6 |
0.874 |
2 |
0 |
0 |
0.073 |
| 19 |
50 |
|
[SO4]H:201 |
5 |
1 |
184 |
◊ |
J |
x,y,z |
1_555 |
9 |
5 |
8811 |
54.0 |
-6.5 |
0.882 |
2 |
0 |
0 |
0.082 |
| 20 |
51 |
|
[SO4]B:201 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
9 |
5 |
8730 |
53.7 |
-6.6 |
0.861 |
2 |
0 |
0 |
0.112 |
| 21 |
52 |
|
[SO4]E:201 |
4 |
1 |
185 |
◊ |
A |
-y+2,-x+2,-z+1 |
8_776 |
10 |
5 |
8760 |
53.7 |
-6.5 |
0.865 |
2 |
0 |
0 |
0.114 |
| 22 |
53 |
|
[SO4]C:201 |
5 |
1 |
185 |
◊ |
K |
x,y,z |
1_555 |
8 |
5 |
8746 |
53.0 |
-6.5 |
0.874 |
2 |
0 |
0 |
0.072 |
| 23 |
54 |
|
[SO4]H:201 |
4 |
1 |
184 |
◊ |
L |
x,y,z |
1_555 |
8 |
5 |
8738 |
52.4 |
-6.4 |
0.865 |
2 |
0 |
0 |
0.082 |
| 24 |
55 |
|
[SO4]B:201 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
9 |
5 |
8736 |
52.3 |
-6.5 |
0.863 |
2 |
0 |
0 |
0.110 |
| 25 |
56 |
|
[SO4]E:201 |
4 |
1 |
185 |
◊ |
I |
-y+2,-x+2,-z+1 |
8_776 |
8 |
5 |
8735 |
51.0 |
-6.3 |
0.858 |
2 |
0 |
0 |
0.111 |
| 26 |
57 |
|
[SO4]C:202 |
3 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
8701 |
47.5 |
-6.1 |
0.777 |
2 |
0 |
0 |
0.140 |
| 27 |
58 |
|
[SO4]C:202 |
4 |
1 |
185 |
◊ |
K |
x,y,z |
1_555 |
10 |
5 |
8746 |
45.4 |
-6.3 |
0.689 |
1 |
0 |
0 |
0.066 |
| 28 |
59 |
|
[SO4]C:202 |
4 |
1 |
185 |
◊ |
A |
-x+5/2,y-1/2,-z+1/2 |
5_745 |
5 |
3 |
8760 |
43.7 |
-4.7 |
0.928 |
1 |
0 |
0 |
0.000 |
| 29 |
60 |
|
E |
6 |
2 |
8769 |
◊ |
E |
-y+2,-x+2,-z+1 |
8_776 |
6 |
2 |
8769 |
35.4 |
0.8 |
0.809 |
0 |
0 |
0 |
0.000 |
61 |
|
I |
6 |
2 |
8735 |
◊ |
C |
-y+2,-x+2,-z+1 |
8_776 |
6 |
2 |
8701 |
34.0 |
0.8 |
0.803 |
0 |
0 |
0 |
0.000 |
62 |
|
H |
6 |
2 |
8627 |
◊ |
F |
-y+2,-x+2,-z+1 |
8_776 |
6 |
2 |
8783 |
33.4 |
0.8 |
0.796 |
0 |
0 |
0 |
0.000 |
63 |
|
J |
6 |
2 |
8811 |
◊ |
D |
x,y,z |
1_555 |
6 |
2 |
8736 |
32.6 |
0.8 |
0.795 |
0 |
0 |
0 |
0.000 |
64 |
|
K |
6 |
2 |
8746 |
◊ |
A |
x,y,z |
1_555 |
6 |
2 |
8760 |
31.6 |
0.8 |
0.789 |
0 |
0 |
0 |
0.000 |
65 |
|
L |
6 |
2 |
8738 |
◊ |
L |
-y+2,-x+2,-z+1 |
8_776 |
6 |
2 |
8738 |
31.5 |
0.8 |
0.791 |
0 |
0 |
0 |
0.000 |
66 |
|
G |
6 |
2 |
8699 |
◊ |
G |
-y+2,-x+2,-z+1 |
8_776 |
6 |
2 |
8699 |
31.2 |
0.7 |
0.797 |
0 |
0 |
0 |
0.000 |
67 |
|
B |
6 |
2 |
8730 |
◊ |
B |
-y+2,-x+2,-z+1 |
8_776 |
6 |
2 |
8730 |
31.0 |
0.7 |
0.791 |
0 |
0 |
0 |
0.000 |
| Average: |
32.6 |
0.8 |
0.796 |
0 |
0 |
0 |
0.000 |
| 30 |
68 |
|
[SO4]C:203 |
3 |
1 |
185 |
◊ |
H |
-y+2,-x+2,-z+1 |
8_776 |
3 |
1 |
8627 |
14.3 |
-1.6 |
0.867 |
0 |
0 |
0 |
0.000 |
| 31 |
69 |
|
[SO4]J:201 |
2 |
1 |
184 |
◊ |
K |
x,y,z |
1_555 |
3 |
1 |
8746 |
13.2 |
-1.5 |
0.844 |
0 |
0 |
0 |
0.000 |
| 32 |
70 |
|
[SO4]K:201 |
2 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
8736 |
13.1 |
-1.4 |
0.853 |
0 |
0 |
0 |
0.000 |
| 33 |
71 |
|
[SO4]L:201 |
3 |
1 |
185 |
◊ |
G |
x,y,z |
1_555 |
3 |
1 |
8699 |
12.9 |
-1.4 |
0.865 |
0 |
0 |
0 |
0.000 |
| 34 |
72 |
|
[SO4]F:201 |
3 |
1 |
185 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
8783 |
12.7 |
-1.4 |
0.862 |
0 |
0 |
0 |
0.000 |
| 35 |
73 |
|
[SO4]D:201 |
2 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
8760 |
12.4 |
-1.4 |
0.844 |
0 |
0 |
0 |
0.000 |
| 36 |
74 |
|
[SO4]H:202 |
4 |
1 |
184 |
◊ |
I |
x,y,z |
1_555 |
2 |
1 |
8735 |
12.3 |
-1.1 |
0.891 |
0 |
0 |
0 |
0.000 |
| 37 |
75 |
|
[SO4]G:201 |
4 |
1 |
184 |
◊ |
L |
-y+2,-x+2,-z+1 |
8_776 |
3 |
1 |
8738 |
12.0 |
-0.9 |
0.865 |
0 |
0 |
0 |
0.000 |
| 38 |
76 |
|
F |
1 |
1 |
8783 |
◊ |
H |
x-1/2,-y+3/2,-z+1/2 |
6_465 |
1 |
1 |
8627 |
9.4 |
0.2 |
0.473 |
0 |
0 |
0 |
0.000 |
77 |
|
E |
1 |
1 |
8769 |
◊ |
G |
x-1/2,-y+3/2,-z+3/2 |
6_466 |
1 |
1 |
8699 |
8.4 |
0.2 |
0.491 |
0 |
0 |
0 |
0.000 |
78 |
|
B |
2 |
1 |
8730 |
◊ |
J |
x-1/2,-y+3/2,-z+1/2 |
6_465 |
1 |
1 |
8811 |
5.5 |
0.3 |
0.816 |
0 |
0 |
0 |
0.000 |
79 |
|
C |
1 |
1 |
8701 |
◊ |
A |
-x+5/2,y-1/2,-z+1/2 |
5_745 |
1 |
1 |
8760 |
5.2 |
0.4 |
0.873 |
0 |
0 |
0 |
0.000 |
| Average: |
7.1 |
0.3 |
0.663 |
0 |
0 |
0 |
0.000 |
|