| ## |
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 |
112 |
38 |
18389 |
823.0 |
-16.7 |
0.317 |
15 |
0 |
0 |
0.058 |
2 |
|
[NHW]C:501 |
61 |
1 |
1183 |
f |
C |
x,y,z |
1_555 |
111 |
38 |
17460 |
818.5 |
-16.5 |
0.327 |
15 |
0 |
0 |
0.058 |
3 |
|
[NHW]B:501 |
62 |
1 |
1184 |
f |
B |
x,y,z |
1_555 |
111 |
38 |
18329 |
818.2 |
-16.4 |
0.344 |
15 |
0 |
0 |
0.058 |
| Average: |
819.9 |
-16.5 |
0.329 |
15 |
0 |
0 |
0.058 |
| 2 |
4 |
|
C |
52 |
15 |
17460 |
◊ |
B |
-x+1,y-1/2,-z+1/2 |
3_645 |
53 |
16 |
18329 |
491.0 |
-3.9 |
0.268 |
7 |
2 |
0 |
0.000 |
5 |
|
B |
50 |
15 |
18329 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
52 |
16 |
18389 |
488.7 |
-5.5 |
0.145 |
7 |
2 |
0 |
0.000 |
| Average: |
489.9 |
-4.7 |
0.206 |
7 |
2 |
0 |
0.000 |
| 3 |
6 |
|
C |
55 |
14 |
17460 |
x |
C |
x-1,y,z |
1_455 |
55 |
20 |
17460 |
463.1 |
4.3 |
0.871 |
7 |
3 |
0 |
0.000 |
7 |
|
B |
54 |
19 |
18329 |
x |
B |
x-1,y,z |
1_455 |
57 |
15 |
18329 |
461.6 |
2.9 |
0.805 |
7 |
3 |
0 |
0.000 |
8 |
|
A |
51 |
14 |
18389 |
x |
A |
x-1,y,z |
1_455 |
55 |
20 |
18389 |
458.4 |
3.8 |
0.835 |
8 |
3 |
0 |
0.000 |
| Average: |
461.0 |
3.6 |
0.837 |
7 |
3 |
0 |
0.000 |
| 4 |
9 |
|
B |
52 |
20 |
18329 |
◊ |
A |
x,y,z |
1_555 |
52 |
20 |
18389 |
393.4 |
-0.9 |
0.509 |
5 |
1 |
0 |
0.000 |
| 5 |
10 |
|
C |
38 |
17 |
17460 |
x |
C |
x-1/2,-y-1/2,-z+1 |
4_446 |
36 |
10 |
17460 |
348.8 |
-1.5 |
0.391 |
1 |
0 |
0 |
0.000 |
| 6 |
11 |
|
[9K2]C:502 |
21 |
1 |
486 |
f |
C |
x,y,z |
1_555 |
49 |
19 |
17460 |
348.7 |
1.4 |
0.294 |
1 |
0 |
0 |
0.000 |
12 |
|
[9K2]A:502 |
21 |
1 |
488 |
f |
A |
x,y,z |
1_555 |
49 |
19 |
18389 |
334.4 |
1.4 |
0.283 |
1 |
0 |
0 |
0.000 |
13 |
|
[9K2]B:502 |
21 |
1 |
478 |
f |
B |
x,y,z |
1_555 |
48 |
20 |
18329 |
331.7 |
1.1 |
0.285 |
1 |
0 |
0 |
0.000 |
| Average: |
338.3 |
1.3 |
0.287 |
1 |
0 |
0 |
0.000 |
| 7 |
14 |
|
C |
38 |
13 |
17460 |
◊ |
A |
x-1/2,-y+1/2,-z+1 |
4_456 |
28 |
10 |
18389 |
285.6 |
2.8 |
0.826 |
5 |
8 |
0 |
0.000 |
| 8 |
15 |
|
[DMS]A:505 |
4 |
1 |
205 |
f |
A |
x,y,z |
1_555 |
28 |
12 |
18389 |
141.7 |
3.2 |
0.553 |
0 |
0 |
0 |
0.000 |
| 9 |
16 |
|
C |
18 |
5 |
17460 |
◊ |
B |
-x,y-1/2,-z+1/2 |
3_545 |
18 |
7 |
18329 |
138.6 |
0.2 |
0.608 |
0 |
0 |
0 |
0.000 |
17 |
|
B |
20 |
7 |
18329 |
◊ |
A |
-x+1,y-1/2,-z+1/2 |
3_645 |
19 |
9 |
18389 |
123.3 |
1.0 |
0.707 |
1 |
0 |
0 |
0.000 |
| Average: |
130.9 |
0.6 |
0.658 |
1 |
0 |
0 |
0.000 |
| 10 |
18 |
|
[DMS]B:505 |
4 |
1 |
205 |
f |
B |
x,y,z |
1_555 |
27 |
12 |
18329 |
129.3 |
3.3 |
0.487 |
1 |
0 |
0 |
0.000 |
| 11 |
19 |
|
[DMS]C:504 |
4 |
1 |
206 |
f |
C |
x,y,z |
1_555 |
28 |
13 |
17460 |
128.1 |
3.6 |
0.598 |
0 |
0 |
0 |
0.000 |
| 12 |
20 |
|
[DMS]C:503 |
4 |
1 |
207 |
f |
C |
x,y,z |
1_555 |
24 |
10 |
17460 |
122.8 |
2.4 |
0.392 |
0 |
0 |
0 |
0.000 |
| 13 |
21 |
|
[SO4]A:510 |
5 |
1 |
189 |
f |
A |
x,y,z |
1_555 |
17 |
7 |
18389 |
116.6 |
-16.5 |
0.771 |
3 |
0 |
0 |
0.030 |
| 14 |
22 |
|
B |
18 |
8 |
18329 |
◊ |
C |
-x+1/2,-y,z-1/2 |
2_554 |
9 |
3 |
17460 |
115.5 |
0.5 |
0.663 |
1 |
1 |
0 |
0.000 |
| 15 |
23 |
|
[DMS]B:504 |
4 |
1 |
208 |
f |
B |
x,y,z |
1_555 |
17 |
11 |
18329 |
110.3 |
2.7 |
0.447 |
1 |
0 |
0 |
0.000 |
| 16 |
24 |
|
[DMS]A:504 |
4 |
1 |
209 |
f |
A |
x,y,z |
1_555 |
20 |
11 |
18389 |
109.4 |
2.2 |
0.432 |
2 |
0 |
0 |
0.000 |
| 17 |
25 |
|
[DMS]B:503 |
4 |
1 |
203 |
f |
B |
x,y,z |
1_555 |
20 |
9 |
18329 |
106.0 |
1.7 |
0.385 |
1 |
0 |
0 |
0.000 |
| 18 |
26 |
|
A |
11 |
4 |
18389 |
x |
A |
x-1/2,-y+1/2,-z+1 |
4_456 |
16 |
6 |
18389 |
104.8 |
2.1 |
0.841 |
2 |
4 |
0 |
0.000 |
| 19 |
27 |
|
[DMS]A:503 |
4 |
1 |
208 |
f |
A |
x,y,z |
1_555 |
23 |
11 |
18389 |
103.7 |
2.1 |
0.407 |
0 |
0 |
0 |
0.000 |
| 20 |
28 |
|
B |
10 |
4 |
18329 |
◊ |
C |
-x-1/2,-y,z-1/2 |
2_454 |
10 |
2 |
17460 |
102.1 |
-1.2 |
0.291 |
1 |
0 |
0 |
0.000 |
| 21 |
29 |
|
C |
13 |
4 |
17460 |
◊ |
A |
x,y,z |
1_555 |
11 |
4 |
18389 |
85.7 |
0.8 |
0.720 |
1 |
0 |
0 |
0.000 |
| 22 |
30 |
|
[SO4]A:509 |
5 |
1 |
189 |
f |
A |
x,y,z |
1_555 |
13 |
5 |
18389 |
84.6 |
-11.3 |
0.791 |
1 |
0 |
0 |
0.019 |
| 23 |
31 |
|
[SO4]C:507 |
4 |
1 |
190 |
f |
C |
x,y,z |
1_555 |
12 |
6 |
17460 |
72.8 |
-9.8 |
0.841 |
2 |
0 |
0 |
0.024 |
| 24 |
32 |
|
[SO4]A:508 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
8 |
4 |
18389 |
60.4 |
-6.0 |
0.940 |
2 |
0 |
0 |
0.000 |
| 25 |
33 |
|
[SO4]A:508 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
6 |
4 |
18329 |
59.4 |
-6.2 |
0.957 |
3 |
0 |
0 |
0.019 |
| 26 |
34 |
|
[CL]B:507 |
1 |
1 |
125 |
f |
B |
x-1,y,z |
1_455 |
13 |
5 |
18329 |
57.6 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.020 |
35 |
|
C |
14 |
5 |
17460 |
f |
[CL]C:506 |
x-1,y,z |
1_455 |
1 |
1 |
125 |
57.1 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.020 |
36 |
|
A |
15 |
5 |
18389 |
f |
[CL]A:507 |
x-1,y,z |
1_455 |
1 |
1 |
125 |
57.0 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.020 |
| Average: |
57.2 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.020 |
| 27 |
37 |
|
[9K2]C:502 |
4 |
1 |
486 |
f |
[NHW]C:501 |
x,y,z |
1_555 |
3 |
1 |
1183 |
46.2 |
0.2 |
0.520 |
0 |
0 |
0 |
0.000 |
38 |
|
[9K2]B:502 |
3 |
1 |
478 |
f |
[NHW]B:501 |
x,y,z |
1_555 |
3 |
1 |
1184 |
46.1 |
0.3 |
0.555 |
0 |
0 |
0 |
0.000 |
39 |
|
[9K2]A:502 |
4 |
1 |
488 |
f |
[NHW]A:501 |
x,y,z |
1_555 |
3 |
1 |
1189 |
45.2 |
0.2 |
0.510 |
0 |
0 |
0 |
0.000 |
| Average: |
45.8 |
0.2 |
0.528 |
0 |
0 |
0 |
0.000 |
| 28 |
40 |
|
[CL]A:507 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
18389 |
42.0 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.000 |
41 |
|
[CL]C:506 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
17460 |
41.8 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.000 |
42 |
|
[CL]B:507 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
18329 |
41.8 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
41.9 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.000 |
| 29 |
43 |
|
[MG]A:506 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
13 |
8 |
18389 |
40.9 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.017 |
44 |
|
[MG]C:505 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
12 |
8 |
17460 |
40.3 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.017 |
45 |
|
[MG]B:506 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
12 |
8 |
18329 |
40.2 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.017 |
| Average: |
40.5 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.017 |
| 30 |
46 |
|
[DMS]A:504 |
4 |
1 |
209 |
f |
[DMS]A:503 |
x,y,z |
1_555 |
3 |
1 |
208 |
36.9 |
2.4 |
0.316 |
0 |
0 |
0 |
0.000 |
| 31 |
47 |
|
[DMS]C:503 |
3 |
1 |
207 |
f |
[9K2]C:502 |
x,y,z |
1_555 |
7 |
1 |
486 |
35.4 |
1.3 |
0.241 |
0 |
0 |
0 |
0.000 |
| 32 |
48 |
|
B |
2 |
1 |
18329 |
◊ |
[SO4]C:507 |
-x+1/2,-y,z-1/2 |
2_554 |
4 |
1 |
190 |
35.3 |
-4.0 |
0.641 |
1 |
0 |
0 |
0.000 |
| 33 |
49 |
|
[DMS]B:503 |
1 |
1 |
203 |
f |
[9K2]B:502 |
x,y,z |
1_555 |
7 |
1 |
478 |
34.4 |
1.3 |
0.503 |
0 |
0 |
0 |
0.000 |
| 34 |
50 |
|
[MG]C:505 |
1 |
1 |
98 |
f |
[NHW]C:501 |
x,y,z |
1_555 |
4 |
1 |
1183 |
29.0 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.010 |
51 |
|
[MG]A:506 |
1 |
1 |
98 |
f |
[NHW]A:501 |
x,y,z |
1_555 |
4 |
1 |
1189 |
28.8 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.010 |
52 |
|
[MG]B:506 |
1 |
1 |
98 |
f |
[NHW]B:501 |
x,y,z |
1_555 |
4 |
1 |
1184 |
28.4 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.010 |
| Average: |
28.7 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.010 |
| 35 |
53 |
|
[DMS]B:504 |
2 |
1 |
208 |
f |
[DMS]B:503 |
x,y,z |
1_555 |
3 |
1 |
203 |
28.1 |
1.0 |
0.298 |
0 |
0 |
0 |
0.000 |
| 36 |
54 |
|
[DMS]A:503 |
3 |
1 |
208 |
f |
[9K2]A:502 |
x,y,z |
1_555 |
7 |
1 |
488 |
26.9 |
0.4 |
0.202 |
0 |
0 |
0 |
0.000 |
| 37 |
55 |
|
[DMS]A:504 |
1 |
1 |
209 |
f |
[9K2]A:502 |
x,y,z |
1_555 |
3 |
1 |
488 |
26.6 |
0.5 |
0.302 |
0 |
0 |
0 |
0.000 |
| 38 |
56 |
|
[DMS]B:504 |
1 |
1 |
208 |
f |
[9K2]B:502 |
x,y,z |
1_555 |
2 |
1 |
478 |
21.0 |
-0.1 |
0.345 |
0 |
0 |
0 |
0.000 |
| 39 |
57 |
|
[SO4]A:509 |
2 |
1 |
189 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
18329 |
15.1 |
-1.7 |
0.876 |
0 |
0 |
0 |
0.000 |
| 40 |
58 |
|
[NHW]B:501 |
1 |
1 |
1184 |
◊ |
B |
x-1,y,z |
1_455 |
1 |
1 |
18329 |
3.4 |
-0.1 |
0.568 |
0 |
0 |
0 |
0.000 |
59 |
|
A |
1 |
1 |
18389 |
◊ |
[NHW]A:501 |
x-1,y,z |
1_455 |
1 |
1 |
1189 |
3.3 |
-0.1 |
0.571 |
0 |
0 |
0 |
0.000 |
60 |
|
C |
1 |
1 |
17460 |
◊ |
[NHW]C:501 |
x-1,y,z |
1_455 |
1 |
1 |
1183 |
2.6 |
-0.1 |
0.587 |
0 |
0 |
0 |
0.000 |
| Average: |
3.1 |
-0.1 |
0.575 |
0 |
0 |
0 |
0.000 |
| 41 |
61 |
|
B |
1 |
1 |
18329 |
◊ |
A |
x-1,y,z |
1_455 |
1 |
1 |
18389 |
2.6 |
-0.0 |
0.541 |
0 |
0 |
0 |
0.000 |
| 42 |
62 |
|
[SO4]A:509 |
1 |
1 |
189 |
◊ |
A |
x-1,y,z |
1_455 |
1 |
1 |
18389 |
2.5 |
-0.3 |
0.639 |
0 |
0 |
0 |
0.000 |
|