## |
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 |
|
[NHW]A:501 |
61 |
1 |
1189 |
f |
A |
x,y,z |
1_555 |
111 |
38 |
18452 |
823.9 |
-16.7 |
0.335 |
16 |
0 |
0 |
0.057 |
2 |
|
[NHW]B:501 |
61 |
1 |
1185 |
f |
B |
x,y,z |
1_555 |
111 |
39 |
18314 |
821.0 |
-16.6 |
0.324 |
16 |
0 |
0 |
0.057 |
3 |
|
[NHW]C:501 |
61 |
1 |
1182 |
f |
C |
x,y,z |
1_555 |
115 |
38 |
17519 |
817.8 |
-16.5 |
0.350 |
15 |
0 |
0 |
0.057 |
Average: |
820.9 |
-16.6 |
0.336 |
16 |
0 |
0 |
0.057 |
2 |
4 |
|
C |
53 |
16 |
17519 |
◊ |
B |
-x+1,y-1/2,-z+1/2 |
3_645 |
52 |
15 |
18314 |
492.3 |
-4.1 |
0.256 |
5 |
2 |
0 |
0.000 |
5 |
|
B |
53 |
15 |
18314 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
51 |
16 |
18452 |
477.0 |
-5.0 |
0.181 |
6 |
2 |
0 |
0.000 |
Average: |
484.7 |
-4.6 |
0.218 |
6 |
2 |
0 |
0.000 |
3 |
6 |
|
B |
54 |
20 |
18314 |
x |
B |
x-1,y,z |
1_455 |
57 |
15 |
18314 |
468.3 |
3.0 |
0.808 |
6 |
3 |
0 |
0.000 |
7 |
|
C |
55 |
16 |
17519 |
x |
C |
x-1,y,z |
1_455 |
58 |
21 |
17519 |
468.1 |
4.7 |
0.876 |
9 |
3 |
0 |
0.000 |
8 |
|
A |
52 |
15 |
18452 |
x |
A |
x-1,y,z |
1_455 |
58 |
21 |
18452 |
458.2 |
3.5 |
0.841 |
8 |
3 |
0 |
0.000 |
Average: |
464.9 |
3.7 |
0.842 |
8 |
3 |
0 |
0.000 |
4 |
9 |
|
B |
43 |
18 |
18314 |
◊ |
A |
x,y,z |
1_555 |
46 |
19 |
18452 |
367.7 |
0.5 |
0.638 |
6 |
4 |
0 |
0.000 |
5 |
10 |
|
C |
40 |
18 |
17519 |
x |
C |
x-1/2,-y-1/2,-z+1 |
4_446 |
37 |
11 |
17519 |
349.0 |
-1.7 |
0.376 |
1 |
0 |
0 |
0.000 |
6 |
11 |
|
[9K2]A:502 |
21 |
1 |
488 |
f |
A |
x,y,z |
1_555 |
48 |
19 |
18452 |
341.4 |
1.2 |
0.297 |
2 |
0 |
0 |
0.000 |
12 |
|
[9K2]B:502 |
21 |
1 |
484 |
f |
B |
x,y,z |
1_555 |
50 |
20 |
18314 |
338.7 |
1.1 |
0.288 |
1 |
0 |
0 |
0.000 |
13 |
|
[9K2]C:502 |
21 |
1 |
482 |
f |
C |
x,y,z |
1_555 |
47 |
19 |
17519 |
337.0 |
1.0 |
0.284 |
1 |
0 |
0 |
0.000 |
Average: |
339.0 |
1.1 |
0.290 |
1 |
0 |
0 |
0.000 |
7 |
14 |
|
[9KZ]C:507 |
17 |
1 |
417 |
f |
C |
x,y,z |
1_555 |
46 |
18 |
17519 |
288.6 |
4.4 |
0.331 |
2 |
0 |
0 |
0.000 |
15 |
|
[9KZ]A:508 |
17 |
1 |
410 |
f |
A |
x,y,z |
1_555 |
45 |
15 |
18452 |
277.1 |
3.7 |
0.339 |
2 |
0 |
0 |
0.000 |
16 |
|
[9KZ]B:507 |
17 |
1 |
409 |
f |
B |
x,y,z |
1_555 |
43 |
17 |
18314 |
276.3 |
4.7 |
0.350 |
2 |
0 |
0 |
0.000 |
Average: |
280.7 |
4.3 |
0.340 |
2 |
0 |
0 |
0.000 |
8 |
17 |
|
C |
37 |
12 |
17519 |
◊ |
A |
x-1/2,-y+1/2,-z+1 |
4_456 |
27 |
9 |
18452 |
278.8 |
1.4 |
0.744 |
6 |
7 |
0 |
0.000 |
9 |
18 |
|
[DMS]C:503 |
4 |
1 |
205 |
f |
C |
x,y,z |
1_555 |
33 |
14 |
17519 |
148.0 |
3.3 |
0.572 |
0 |
0 |
0 |
0.000 |
10 |
19 |
|
[DMS]A:503 |
4 |
1 |
207 |
f |
A |
x,y,z |
1_555 |
30 |
12 |
18452 |
146.6 |
3.4 |
0.571 |
0 |
0 |
0 |
0.000 |
11 |
20 |
|
[DMS]B:503 |
4 |
1 |
206 |
f |
B |
x,y,z |
1_555 |
29 |
12 |
18314 |
134.0 |
3.4 |
0.472 |
1 |
0 |
0 |
0.000 |
12 |
21 |
|
B |
20 |
7 |
18314 |
◊ |
A |
-x+1,y-1/2,-z+1/2 |
3_645 |
20 |
10 |
18452 |
133.6 |
0.4 |
0.618 |
0 |
0 |
0 |
0.000 |
22 |
|
C |
16 |
5 |
17519 |
◊ |
B |
-x,y-1/2,-z+1/2 |
3_545 |
14 |
6 |
18314 |
103.6 |
0.2 |
0.501 |
0 |
0 |
0 |
0.000 |
Average: |
118.6 |
0.3 |
0.560 |
0 |
0 |
0 |
0.000 |
13 |
23 |
|
[SO4]A:507 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
19 |
8 |
18452 |
118.5 |
-16.6 |
0.685 |
3 |
0 |
0 |
0.028 |
14 |
24 |
|
B |
17 |
8 |
18314 |
◊ |
C |
-x+1/2,-y,z-1/2 |
2_554 |
11 |
3 |
17519 |
116.8 |
1.1 |
0.758 |
1 |
2 |
0 |
0.000 |
15 |
25 |
|
A |
13 |
5 |
18452 |
x |
A |
x-1/2,-y+1/2,-z+1 |
4_456 |
18 |
8 |
18452 |
114.4 |
2.0 |
0.833 |
2 |
4 |
0 |
0.000 |
16 |
26 |
|
B |
12 |
5 |
18314 |
◊ |
C |
-x-1/2,-y,z-1/2 |
2_454 |
14 |
3 |
17519 |
110.0 |
-1.5 |
0.264 |
1 |
0 |
0 |
0.000 |
17 |
27 |
|
C |
12 |
5 |
17519 |
◊ |
A |
x,y,z |
1_555 |
10 |
4 |
18452 |
88.0 |
0.4 |
0.667 |
1 |
0 |
0 |
0.000 |
18 |
28 |
|
[SO4]A:506 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
14 |
5 |
18452 |
86.5 |
-11.7 |
0.817 |
0 |
0 |
0 |
0.018 |
19 |
29 |
|
[SO4]C:506 |
4 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
12 |
6 |
17519 |
72.1 |
-9.7 |
0.819 |
2 |
0 |
0 |
0.024 |
20 |
30 |
|
[SO4]B:506 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
8 |
4 |
18452 |
58.1 |
-5.8 |
0.941 |
3 |
0 |
0 |
0.000 |
21 |
31 |
|
A |
15 |
5 |
18452 |
f |
[CL]A:505 |
x-1,y,z |
1_455 |
1 |
1 |
125 |
57.3 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.019 |
32 |
|
C |
13 |
5 |
17519 |
f |
[CL]C:505 |
x-1,y,z |
1_455 |
1 |
1 |
125 |
56.9 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.019 |
33 |
|
[CL]B:505 |
1 |
1 |
125 |
f |
B |
x-1,y,z |
1_455 |
13 |
5 |
18314 |
56.1 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.019 |
Average: |
56.8 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.019 |
22 |
34 |
|
[SO4]B:506 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
7 |
4 |
18314 |
54.4 |
-6.5 |
0.914 |
2 |
0 |
0 |
0.018 |
23 |
35 |
|
[9KZ]A:508 |
11 |
1 |
410 |
f |
[9K2]A:502 |
x,y,z |
1_555 |
7 |
1 |
488 |
50.1 |
0.7 |
0.135 |
0 |
0 |
0 |
0.000 |
36 |
|
[9KZ]B:507 |
10 |
1 |
409 |
f |
[9K2]B:502 |
x,y,z |
1_555 |
9 |
1 |
484 |
47.3 |
0.5 |
0.124 |
0 |
0 |
0 |
0.000 |
37 |
|
[9KZ]C:507 |
10 |
1 |
417 |
f |
[9K2]C:502 |
x,y,z |
1_555 |
8 |
1 |
482 |
47.1 |
0.3 |
0.112 |
0 |
0 |
0 |
0.000 |
Average: |
48.2 |
0.5 |
0.124 |
0 |
0 |
0 |
0.000 |
24 |
38 |
|
[9K2]C:502 |
4 |
1 |
482 |
f |
[NHW]C:501 |
x,y,z |
1_555 |
3 |
1 |
1182 |
44.3 |
0.2 |
0.518 |
0 |
0 |
0 |
0.000 |
39 |
|
[9K2]A:502 |
4 |
1 |
488 |
f |
[NHW]A:501 |
x,y,z |
1_555 |
3 |
1 |
1189 |
44.0 |
0.2 |
0.529 |
0 |
0 |
0 |
0.000 |
40 |
|
[9K2]B:502 |
4 |
1 |
484 |
f |
[NHW]B:501 |
x,y,z |
1_555 |
3 |
1 |
1185 |
43.7 |
0.4 |
0.555 |
0 |
0 |
0 |
0.000 |
Average: |
44.0 |
0.3 |
0.534 |
0 |
0 |
0 |
0.000 |
25 |
41 |
|
[CL]A:505 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
18452 |
41.8 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.000 |
42 |
|
[CL]C:505 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
17519 |
41.8 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.000 |
43 |
|
[CL]B:505 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
18314 |
41.7 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
41.8 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.000 |
26 |
44 |
|
[MG]B:504 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
13 |
8 |
18314 |
41.3 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.016 |
45 |
|
[MG]A:504 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
11 |
8 |
18452 |
40.7 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.016 |
46 |
|
[MG]C:504 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
12 |
8 |
17519 |
40.6 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.016 |
Average: |
40.9 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.016 |
27 |
47 |
|
B |
2 |
1 |
18314 |
◊ |
[SO4]C:506 |
-x+1/2,-y,z-1/2 |
2_554 |
3 |
1 |
187 |
34.8 |
-4.2 |
0.508 |
1 |
0 |
0 |
0.000 |
28 |
48 |
|
[MG]B:504 |
1 |
1 |
98 |
f |
[NHW]B:501 |
x,y,z |
1_555 |
4 |
1 |
1185 |
29.1 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.010 |
49 |
|
[MG]C:504 |
1 |
1 |
98 |
f |
[NHW]C:501 |
x,y,z |
1_555 |
4 |
1 |
1182 |
28.5 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.010 |
50 |
|
[MG]A:504 |
1 |
1 |
98 |
f |
[NHW]A:501 |
x,y,z |
1_555 |
4 |
1 |
1189 |
28.0 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.010 |
Average: |
28.5 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.010 |
29 |
51 |
|
[SO4]A:506 |
2 |
1 |
187 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
18314 |
14.4 |
-1.6 |
0.875 |
0 |
0 |
0 |
0.000 |
30 |
52 |
|
[SO4]A:506 |
1 |
1 |
187 |
◊ |
A |
x-1,y,z |
1_455 |
1 |
1 |
18452 |
6.0 |
-0.8 |
0.480 |
0 |
0 |
0 |
0.000 |
31 |
53 |
|
A |
1 |
1 |
18452 |
◊ |
[NHW]A:501 |
x-1,y,z |
1_455 |
1 |
1 |
1189 |
4.7 |
-0.2 |
0.581 |
0 |
0 |
0 |
0.000 |
54 |
|
[NHW]B:501 |
1 |
1 |
1185 |
◊ |
B |
x-1,y,z |
1_455 |
1 |
1 |
18314 |
3.1 |
-0.1 |
0.591 |
0 |
0 |
0 |
0.000 |
55 |
|
C |
1 |
1 |
17519 |
◊ |
[NHW]C:501 |
x-1,y,z |
1_455 |
1 |
1 |
1182 |
2.7 |
-0.1 |
0.589 |
0 |
0 |
0 |
0.000 |
Average: |
3.5 |
-0.1 |
0.587 |
0 |
0 |
0 |
0.000 |
32 |
56 |
|
B |
1 |
1 |
18314 |
◊ |
A |
x-1,y,z |
1_455 |
1 |
1 |
18452 |
3.0 |
0.1 |
0.742 |
0 |
0 |
0 |
0.000 |
|