| ## |
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 |
|
B |
65 |
21 |
9450 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
64 |
15 |
9614 |
594.5 |
-3.9 |
0.444 |
13 |
0 |
0 |
0.000 |
2 |
|
D |
57 |
13 |
9539 |
◊ |
C |
-x-1/2,-y-1,z-1/2 |
2_444 |
70 |
24 |
9552 |
589.1 |
-2.7 |
0.493 |
13 |
1 |
0 |
0.000 |
3 |
|
F |
60 |
18 |
9515 |
◊ |
E |
-x,y-1/2,-z-1/2 |
3_544 |
57 |
15 |
9600 |
529.2 |
-4.2 |
0.383 |
10 |
0 |
0 |
0.000 |
4 |
|
E |
57 |
14 |
9600 |
◊ |
F |
-x+1/2,-y-1,z-1/2 |
2_544 |
55 |
14 |
9515 |
500.6 |
-4.5 |
0.356 |
9 |
0 |
0 |
0.000 |
| Average: |
553.3 |
-3.8 |
0.419 |
11 |
0 |
0 |
0.000 |
| 2 |
5 |
|
B |
54 |
15 |
9450 |
◊ |
A |
x,y,z |
1_555 |
54 |
16 |
9614 |
481.9 |
-5.2 |
0.249 |
4 |
0 |
0 |
0.000 |
6 |
|
D |
54 |
17 |
9539 |
◊ |
C |
x,y,z |
1_555 |
52 |
14 |
9552 |
441.0 |
-4.4 |
0.318 |
4 |
0 |
0 |
0.000 |
| Average: |
461.4 |
-4.8 |
0.283 |
4 |
0 |
0 |
0.000 |
| 3 |
7 |
|
F |
51 |
19 |
9515 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
54 |
21 |
9614 |
472.2 |
-6.7 |
0.204 |
4 |
0 |
0 |
0.000 |
8 |
|
D |
51 |
19 |
9539 |
◊ |
E |
-x,y-1/2,-z-1/2 |
3_544 |
49 |
18 |
9600 |
458.8 |
-7.3 |
0.160 |
4 |
1 |
0 |
0.000 |
| Average: |
465.5 |
-7.0 |
0.182 |
4 |
1 |
0 |
0.000 |
| 4 |
9 |
|
[4OL]A:202 |
42 |
1 |
792 |
f |
A |
x,y,z |
1_555 |
66 |
21 |
9614 |
465.3 |
-1.5 |
0.588 |
3 |
0 |
0 |
0.008 |
10 |
|
[4OL]C:202 |
43 |
1 |
788 |
f |
C |
x,y,z |
1_555 |
69 |
23 |
9552 |
457.0 |
-1.3 |
0.584 |
3 |
0 |
0 |
0.008 |
11 |
|
[4OL]B:202 |
42 |
1 |
792 |
f |
B |
x,y,z |
1_555 |
65 |
21 |
9450 |
453.0 |
-1.4 |
0.597 |
3 |
0 |
0 |
0.008 |
12 |
|
[4OL]D:202 |
40 |
1 |
788 |
f |
D |
x,y,z |
1_555 |
64 |
22 |
9539 |
451.5 |
-1.6 |
0.563 |
4 |
0 |
0 |
0.008 |
13 |
|
[4OL]E:202 |
43 |
1 |
792 |
f |
E |
x,y,z |
1_555 |
62 |
20 |
9600 |
449.2 |
-1.1 |
0.595 |
3 |
0 |
0 |
0.008 |
14 |
|
[4OL]F:202 |
45 |
1 |
792 |
f |
F |
x,y,z |
1_555 |
64 |
20 |
9515 |
447.9 |
-1.2 |
0.584 |
3 |
0 |
0 |
0.008 |
| Average: |
454.0 |
-1.3 |
0.585 |
3 |
0 |
0 |
0.008 |
| 5 |
15 |
|
C |
30 |
9 |
9552 |
◊ |
A |
x,y,z |
1_555 |
48 |
12 |
9614 |
347.5 |
0.9 |
0.717 |
6 |
0 |
0 |
0.000 |
16 |
|
D |
47 |
12 |
9539 |
◊ |
B |
x,y,z |
1_555 |
30 |
9 |
9450 |
342.4 |
0.8 |
0.715 |
7 |
0 |
0 |
0.000 |
| Average: |
345.0 |
0.9 |
0.716 |
7 |
0 |
0 |
0.000 |
| 6 |
17 |
|
C |
37 |
14 |
9552 |
◊ |
B |
x,y,z |
1_555 |
38 |
13 |
9450 |
332.5 |
-2.4 |
0.468 |
5 |
1 |
0 |
0.000 |
| 7 |
18 |
|
C |
42 |
12 |
9552 |
◊ |
E |
x-1/2,-y-1/2,-z |
4_445 |
31 |
10 |
9600 |
293.3 |
0.3 |
0.655 |
4 |
0 |
0 |
0.000 |
| 8 |
19 |
|
C |
33 |
10 |
9552 |
◊ |
B |
x-1/2,-y-1/2,-z |
4_445 |
26 |
7 |
9450 |
284.2 |
0.6 |
0.720 |
2 |
2 |
0 |
0.000 |
| 9 |
20 |
|
F |
26 |
8 |
9515 |
◊ |
B |
x,y,z |
1_555 |
41 |
11 |
9450 |
273.4 |
0.4 |
0.684 |
3 |
0 |
0 |
0.000 |
| 10 |
21 |
|
A |
24 |
9 |
9614 |
◊ |
F |
x-1/2,-y-1/2,-z |
4_445 |
27 |
8 |
9515 |
265.4 |
2.6 |
0.886 |
6 |
6 |
0 |
0.000 |
| 11 |
22 |
|
E |
26 |
7 |
9600 |
◊ |
D |
x,y,z |
1_555 |
23 |
9 |
9539 |
207.8 |
0.4 |
0.729 |
2 |
1 |
0 |
0.000 |
| 12 |
23 |
|
F |
24 |
8 |
9515 |
◊ |
D |
x,y,z |
1_555 |
16 |
4 |
9539 |
163.6 |
1.1 |
0.754 |
3 |
0 |
0 |
0.000 |
24 |
|
A |
16 |
4 |
9614 |
◊ |
E |
x-1/2,-y-1/2,-z |
4_445 |
23 |
8 |
9600 |
153.3 |
0.4 |
0.676 |
1 |
0 |
0 |
0.000 |
| Average: |
158.4 |
0.8 |
0.715 |
2 |
0 |
0 |
0.000 |
| 13 |
25 |
|
[GOL]E:205 |
6 |
1 |
218 |
f |
E |
x,y,z |
1_555 |
12 |
5 |
9600 |
91.5 |
-0.7 |
0.482 |
1 |
0 |
0 |
0.003 |
| 14 |
26 |
|
[GOL]D:206 |
5 |
1 |
219 |
f |
D |
x,y,z |
1_555 |
11 |
5 |
9539 |
84.7 |
-1.1 |
0.373 |
0 |
0 |
0 |
0.003 |
| 15 |
27 |
|
[SM]D:201 |
1 |
1 |
216 |
f |
D |
x,y,z |
1_555 |
12 |
4 |
9539 |
77.4 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.010 |
28 |
|
[SM]A:201 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
13 |
4 |
9614 |
77.2 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.010 |
29 |
|
[SM]E:201 |
1 |
1 |
216 |
f |
E |
x,y,z |
1_555 |
13 |
5 |
9600 |
77.0 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.010 |
30 |
|
[SM]F:201 |
1 |
1 |
216 |
f |
F |
x,y,z |
1_555 |
14 |
5 |
9515 |
76.7 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.010 |
31 |
|
[SM]C:201 |
1 |
1 |
216 |
f |
C |
x,y,z |
1_555 |
13 |
4 |
9552 |
75.1 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.010 |
32 |
|
[SM]B:201 |
1 |
1 |
216 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
9450 |
74.1 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.010 |
| Average: |
76.3 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.010 |
| 16 |
33 |
|
[CL]D:207 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
12 |
7 |
9539 |
75.3 |
-11.9 |
0.000 |
0 |
0 |
0 |
0.028 |
34 |
|
[CL]C:205 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
13 |
6 |
9552 |
71.0 |
-12.0 |
0.000 |
0 |
0 |
0 |
0.028 |
| Average: |
73.1 |
-12.0 |
0.000 |
0 |
0 |
0 |
0.028 |
| 17 |
35 |
|
[4OL]A:202 |
14 |
1 |
792 |
f |
[SM]A:201 |
x,y,z |
1_555 |
1 |
1 |
216 |
75.2 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.021 |
36 |
|
[4OL]B:202 |
16 |
1 |
792 |
f |
[SM]B:201 |
x,y,z |
1_555 |
1 |
1 |
216 |
75.1 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.021 |
37 |
|
[4OL]F:202 |
13 |
1 |
792 |
f |
[SM]F:201 |
x,y,z |
1_555 |
1 |
1 |
216 |
74.7 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.021 |
38 |
|
[4OL]C:202 |
14 |
1 |
788 |
f |
[SM]C:201 |
x,y,z |
1_555 |
1 |
1 |
216 |
74.6 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.021 |
39 |
|
[4OL]E:202 |
12 |
1 |
792 |
f |
[SM]E:201 |
x,y,z |
1_555 |
1 |
1 |
216 |
74.4 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.021 |
40 |
|
[4OL]D:202 |
13 |
1 |
788 |
f |
[SM]D:201 |
x,y,z |
1_555 |
1 |
1 |
216 |
74.4 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.021 |
| Average: |
74.7 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.021 |
| 18 |
41 |
|
[GOL]A:204 |
6 |
1 |
222 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
9614 |
73.4 |
-0.9 |
0.345 |
2 |
0 |
0 |
0.004 |
| 19 |
42 |
|
[GOL]D:205 |
6 |
1 |
219 |
f |
D |
x,y,z |
1_555 |
10 |
3 |
9539 |
71.9 |
-0.6 |
0.476 |
1 |
0 |
0 |
0.002 |
| 20 |
43 |
|
[GOL]D:203 |
6 |
1 |
222 |
f |
D |
x,y,z |
1_555 |
7 |
4 |
9539 |
71.8 |
-0.4 |
0.358 |
4 |
0 |
0 |
0.005 |
| 21 |
44 |
|
[SO4]A:203 |
4 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
9614 |
70.7 |
-10.7 |
0.529 |
2 |
0 |
0 |
0.030 |
| 22 |
45 |
|
[SO4]F:203 |
4 |
1 |
187 |
f |
F |
x,y,z |
1_555 |
8 |
5 |
9515 |
69.7 |
-10.5 |
0.503 |
2 |
0 |
0 |
0.031 |
| 23 |
46 |
|
[CL]E:204 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
16 |
10 |
9600 |
68.9 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.029 |
47 |
|
[CL]A:205 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
13 |
9 |
9614 |
68.8 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.029 |
48 |
|
[CL]D:204 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
12 |
9 |
9539 |
68.3 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.029 |
49 |
|
[CL]F:204 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
15 |
10 |
9515 |
67.6 |
-9.7 |
0.000 |
0 |
0 |
0 |
0.029 |
50 |
|
[CL]B:204 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
14 |
9 |
9450 |
67.6 |
-9.7 |
0.000 |
0 |
0 |
0 |
0.029 |
51 |
|
[CL]C:204 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
14 |
9 |
9552 |
66.7 |
-9.7 |
0.000 |
0 |
0 |
0 |
0.029 |
| Average: |
68.0 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.029 |
| 24 |
52 |
|
[SO4]E:203 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
8 |
4 |
9600 |
56.8 |
-7.9 |
0.688 |
2 |
0 |
0 |
0.025 |
| 25 |
53 |
|
[SO4]B:203 |
4 |
1 |
188 |
◊ |
D |
x,y,z |
1_555 |
5 |
3 |
9539 |
53.2 |
-5.8 |
0.837 |
1 |
0 |
0 |
0.000 |
| 26 |
54 |
|
[SO4]C:203 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
5 |
3 |
9552 |
52.6 |
-6.6 |
0.826 |
1 |
0 |
0 |
0.016 |
| 27 |
55 |
|
[SO4]C:203 |
4 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
5 |
3 |
9614 |
50.1 |
-5.3 |
0.866 |
1 |
0 |
0 |
0.000 |
| 28 |
56 |
|
[SO4]B:203 |
4 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
5 |
3 |
9450 |
50.0 |
-7.0 |
0.447 |
1 |
0 |
0 |
0.022 |
| 29 |
57 |
|
[SO4]E:203 |
3 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
7 |
2 |
9539 |
47.8 |
-5.7 |
0.869 |
2 |
0 |
0 |
0.000 |
| 30 |
58 |
|
E |
2 |
1 |
9600 |
◊ |
[SO4]F:203 |
-x+1/2,-y-1,z-1/2 |
2_544 |
4 |
1 |
187 |
42.4 |
-3.7 |
0.969 |
2 |
0 |
0 |
0.000 |
| 31 |
59 |
|
[GOL]A:204 |
4 |
1 |
222 |
◊ |
E |
x-1/2,-y-1/2,-z |
4_445 |
2 |
1 |
9600 |
40.5 |
0.6 |
0.738 |
1 |
0 |
0 |
0.000 |
| 32 |
60 |
|
B |
2 |
1 |
9450 |
◊ |
[SO4]A:203 |
-x,y-1/2,-z+1/2 |
3_545 |
4 |
1 |
187 |
39.7 |
-3.4 |
0.980 |
1 |
0 |
0 |
0.000 |
| 33 |
61 |
|
[GOL]D:203 |
3 |
1 |
222 |
◊ |
F |
x,y,z |
1_555 |
2 |
1 |
9515 |
33.0 |
-0.3 |
0.528 |
0 |
0 |
0 |
0.000 |
| 34 |
62 |
|
[GOL]D:206 |
3 |
1 |
219 |
◊ |
C |
-x-1/2,-y-1,z-1/2 |
2_444 |
2 |
1 |
9552 |
32.6 |
0.4 |
0.651 |
0 |
0 |
0 |
0.000 |
| 35 |
63 |
|
[CL]C:204 |
1 |
1 |
125 |
f |
[4OL]C:202 |
x,y,z |
1_555 |
2 |
1 |
788 |
25.7 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.009 |
64 |
|
[CL]E:204 |
1 |
1 |
125 |
f |
[4OL]E:202 |
x,y,z |
1_555 |
2 |
1 |
792 |
25.6 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.009 |
65 |
|
[CL]D:204 |
1 |
1 |
125 |
f |
[4OL]D:202 |
x,y,z |
1_555 |
2 |
1 |
788 |
25.5 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.009 |
66 |
|
[CL]F:204 |
1 |
1 |
125 |
f |
[4OL]F:202 |
x,y,z |
1_555 |
2 |
1 |
792 |
25.2 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.009 |
67 |
|
[CL]B:204 |
1 |
1 |
125 |
f |
[4OL]B:202 |
x,y,z |
1_555 |
2 |
1 |
792 |
24.8 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.009 |
68 |
|
[CL]A:205 |
1 |
1 |
125 |
f |
[4OL]A:202 |
x,y,z |
1_555 |
2 |
1 |
792 |
24.8 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.009 |
| Average: |
25.3 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.009 |
| 36 |
69 |
|
[4OL]F:202 |
2 |
1 |
792 |
◊ |
E |
-x,y-1/2,-z-1/2 |
3_544 |
2 |
1 |
9600 |
15.8 |
0.0 |
0.634 |
0 |
0 |
0 |
0.000 |
70 |
|
[4OL]E:202 |
2 |
1 |
792 |
◊ |
F |
-x+1/2,-y-1,z-1/2 |
2_544 |
2 |
1 |
9515 |
11.7 |
0.1 |
0.648 |
0 |
0 |
0 |
0.000 |
71 |
|
D |
2 |
1 |
9539 |
◊ |
[4OL]C:202 |
-x-1/2,-y-1,z-1/2 |
2_444 |
2 |
1 |
788 |
10.6 |
0.1 |
0.666 |
0 |
0 |
0 |
0.000 |
| Average: |
12.7 |
0.1 |
0.649 |
0 |
0 |
0 |
0.000 |
| 37 |
72 |
|
D |
2 |
1 |
9539 |
◊ |
B |
x-1/2,-y-1/2,-z |
4_445 |
1 |
1 |
9450 |
15.2 |
0.2 |
0.369 |
0 |
0 |
0 |
0.000 |
| 38 |
73 |
|
[GOL]D:203 |
1 |
1 |
222 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
9450 |
13.9 |
0.4 |
0.644 |
0 |
0 |
0 |
0.000 |
| 39 |
74 |
|
[4OL]B:202 |
2 |
1 |
792 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
2 |
1 |
9614 |
11.4 |
0.1 |
0.675 |
0 |
0 |
0 |
0.000 |
| 40 |
75 |
|
[GOL]A:204 |
1 |
1 |
222 |
◊ |
[SO4]C:203 |
x,y,z |
1_555 |
3 |
1 |
186 |
11.1 |
-1.0 |
0.704 |
0 |
0 |
0 |
0.000 |
| 41 |
76 |
|
[GOL]D:203 |
1 |
1 |
222 |
◊ |
[SO4]B:203 |
x,y,z |
1_555 |
2 |
1 |
188 |
4.7 |
-0.5 |
0.707 |
0 |
0 |
0 |
0.000 |
|