| ## |
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 |
|
C |
82 |
26 |
22503 |
◊ |
B |
x,y,z |
1_555 |
84 |
26 |
22876 |
878.9 |
-14.1 |
0.019 |
3 |
0 |
0 |
0.256 |
2 |
|
D |
81 |
26 |
22412 |
◊ |
A |
x,y,z |
1_555 |
81 |
26 |
22897 |
874.0 |
-14.4 |
0.015 |
2 |
0 |
0 |
0.256 |
| Average: |
876.4 |
-14.3 |
0.017 |
3 |
0 |
0 |
0.256 |
| 2 |
3 |
|
D |
91 |
31 |
22412 |
◊ |
B |
x,y,z |
1_555 |
78 |
25 |
22876 |
759.9 |
-1.6 |
0.693 |
3 |
6 |
0 |
0.000 |
4 |
|
C |
89 |
31 |
22503 |
◊ |
A |
x,y,z |
1_555 |
77 |
25 |
22897 |
742.2 |
-0.9 |
0.729 |
6 |
4 |
0 |
0.000 |
| Average: |
751.0 |
-1.3 |
0.711 |
5 |
5 |
0 |
0.000 |
| 3 |
5 |
|
A |
46 |
17 |
22897 |
◊ |
B |
x-1,y,z |
1_455 |
44 |
17 |
22876 |
359.4 |
0.1 |
0.732 |
7 |
0 |
0 |
0.000 |
| 4 |
6 |
|
B |
37 |
17 |
22876 |
◊ |
A |
x,y,z |
1_555 |
38 |
20 |
22897 |
276.1 |
3.9 |
0.934 |
8 |
4 |
0 |
0.000 |
| 5 |
7 |
|
D |
29 |
9 |
22412 |
◊ |
C |
-x+1,y-1/2,-z+1 |
2_646 |
35 |
10 |
22503 |
255.3 |
-0.8 |
0.565 |
2 |
3 |
0 |
0.000 |
8 |
|
D |
33 |
11 |
22412 |
◊ |
C |
-x,y-1/2,-z+1 |
2_546 |
28 |
10 |
22503 |
253.8 |
-0.4 |
0.577 |
3 |
3 |
0 |
0.000 |
| Average: |
254.5 |
-0.6 |
0.571 |
3 |
3 |
0 |
0.000 |
| 6 |
9 |
|
[DGJ]D:900 |
11 |
1 |
298 |
f |
D |
x,y,z |
1_555 |
26 |
12 |
22412 |
185.5 |
4.3 |
0.524 |
8 |
0 |
0 |
0.000 |
10 |
|
[DGJ]A:900 |
11 |
1 |
297 |
f |
A |
x,y,z |
1_555 |
27 |
13 |
22897 |
184.9 |
4.3 |
0.509 |
8 |
0 |
0 |
0.000 |
11 |
|
[DGJ]B:900 |
11 |
1 |
296 |
f |
B |
x,y,z |
1_555 |
27 |
13 |
22876 |
183.8 |
4.3 |
0.527 |
7 |
0 |
0 |
0.000 |
12 |
|
[DGJ]C:900 |
11 |
1 |
295 |
f |
C |
x,y,z |
1_555 |
25 |
12 |
22503 |
183.5 |
4.3 |
0.536 |
8 |
0 |
0 |
0.000 |
| Average: |
184.4 |
4.3 |
0.524 |
8 |
0 |
0 |
0.000 |
| 7 |
13 |
|
[NAG]B:703 |
12 |
1 |
363 |
cf |
B |
x,y,z |
1_555 |
25 |
9 |
22876 |
175.7 |
2.9 |
0.326 |
1 |
0 |
0 |
0.000 |
14 |
|
[NAG]A:703 |
12 |
1 |
361 |
cf |
A |
x,y,z |
1_555 |
23 |
8 |
22897 |
157.3 |
2.9 |
0.286 |
1 |
0 |
0 |
0.000 |
| Average: |
166.5 |
2.9 |
0.306 |
1 |
0 |
0 |
0.000 |
| 8 |
15 |
|
A |
17 |
6 |
22897 |
x |
A |
-x,y-1/2,-z |
2_545 |
21 |
5 |
22897 |
164.6 |
0.9 |
0.723 |
1 |
2 |
0 |
0.000 |
| 9 |
16 |
|
[NAG]D:702 |
12 |
1 |
365 |
cf |
D |
x,y,z |
1_555 |
22 |
8 |
22412 |
160.8 |
3.7 |
0.429 |
1 |
0 |
0 |
0.000 |
17 |
|
[NAG]C:702 |
12 |
1 |
361 |
cf |
C |
x,y,z |
1_555 |
22 |
8 |
22503 |
158.6 |
3.8 |
0.415 |
2 |
0 |
0 |
0.000 |
18 |
|
[NAG]B:702 |
12 |
1 |
360 |
cf |
B |
x,y,z |
1_555 |
22 |
8 |
22876 |
156.9 |
3.9 |
0.439 |
1 |
0 |
0 |
0.000 |
19 |
|
[NAG]A:702 |
12 |
1 |
362 |
cf |
A |
x,y,z |
1_555 |
21 |
7 |
22897 |
155.8 |
4.0 |
0.438 |
1 |
0 |
0 |
0.000 |
| Average: |
158.0 |
3.9 |
0.430 |
1 |
0 |
0 |
0.000 |
| 10 |
20 |
|
[NAG]A:701 |
11 |
1 |
366 |
◊ |
B |
x-1,y,z |
1_455 |
17 |
10 |
22876 |
155.8 |
2.9 |
0.349 |
4 |
0 |
0 |
0.000 |
21 |
|
A |
19 |
10 |
22897 |
◊ |
[NAG]B:701 |
x-1,y,z |
1_455 |
12 |
1 |
363 |
154.8 |
3.2 |
0.344 |
3 |
0 |
0 |
0.000 |
| Average: |
155.3 |
3.0 |
0.346 |
4 |
0 |
0 |
0.000 |
| 11 |
22 |
|
[NAG]D:703 |
12 |
1 |
363 |
cf |
D |
x,y,z |
1_555 |
19 |
8 |
22412 |
136.4 |
3.1 |
0.331 |
2 |
0 |
0 |
0.000 |
| 12 |
23 |
|
B |
12 |
5 |
22876 |
x |
B |
-x+1,y-1/2,-z |
2_645 |
16 |
5 |
22876 |
134.2 |
-0.2 |
0.554 |
1 |
1 |
0 |
0.000 |
| 13 |
24 |
|
A |
19 |
9 |
22897 |
◊ |
C |
-x,y-1/2,-z |
2_545 |
14 |
6 |
22503 |
131.4 |
0.8 |
0.758 |
3 |
4 |
0 |
0.000 |
| 14 |
25 |
|
[NAG]C:703 |
12 |
1 |
363 |
cf |
C |
x,y,z |
1_555 |
13 |
6 |
22503 |
111.6 |
3.2 |
0.294 |
1 |
0 |
0 |
0.000 |
| 15 |
26 |
|
[NAG]C:701 |
9 |
1 |
364 |
cf |
C |
x,y,z |
1_555 |
14 |
5 |
22503 |
110.7 |
3.0 |
0.466 |
0 |
0 |
0 |
0.000 |
| 16 |
27 |
|
[NAG]D:701 |
10 |
1 |
365 |
cf |
D |
x,y,z |
1_555 |
16 |
5 |
22412 |
107.1 |
3.1 |
0.410 |
0 |
0 |
0 |
0.000 |
| 17 |
28 |
|
[NAG]A:701 |
10 |
1 |
366 |
cf |
A |
x,y,z |
1_555 |
15 |
6 |
22897 |
107.0 |
3.1 |
0.405 |
0 |
0 |
0 |
0.000 |
| 18 |
29 |
|
[SO4]D:1002 |
5 |
1 |
187 |
f |
D |
x,y,z |
1_555 |
19 |
8 |
22412 |
106.7 |
-16.2 |
0.780 |
5 |
0 |
0 |
0.302 |
| 19 |
30 |
|
[SO4]C:1002 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
19 |
9 |
22503 |
106.3 |
-15.8 |
0.876 |
5 |
0 |
0 |
0.300 |
| 20 |
31 |
|
[NAG]B:701 |
10 |
1 |
363 |
cf |
B |
x,y,z |
1_555 |
16 |
6 |
22876 |
105.9 |
3.0 |
0.394 |
0 |
0 |
0 |
0.000 |
| 21 |
32 |
|
[EDO]C:1102 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
20 |
5 |
22503 |
105.4 |
2.6 |
0.385 |
2 |
0 |
0 |
0.000 |
| 22 |
33 |
|
[EDO]D:1102 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
20 |
5 |
22412 |
104.1 |
2.6 |
0.395 |
2 |
0 |
0 |
0.000 |
34 |
|
[EDO]A:1102 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
18 |
5 |
22897 |
102.1 |
2.6 |
0.375 |
2 |
0 |
0 |
0.000 |
| Average: |
103.1 |
2.6 |
0.385 |
2 |
0 |
0 |
0.000 |
| 23 |
35 |
|
[SO4]B:1002 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
19 |
8 |
22876 |
104.0 |
-15.3 |
0.878 |
6 |
0 |
0 |
0.298 |
| 24 |
36 |
|
[EDO]B:1102 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
18 |
5 |
22876 |
103.4 |
2.6 |
0.365 |
2 |
0 |
0 |
0.000 |
| 25 |
37 |
|
[SO4]A:1002 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
20 |
9 |
22897 |
102.4 |
-15.3 |
0.882 |
5 |
0 |
0 |
0.287 |
| 26 |
38 |
|
A |
7 |
3 |
22897 |
◊ |
[NAG]C:703 |
-x,y-1/2,-z |
2_545 |
9 |
1 |
363 |
97.1 |
-0.1 |
0.075 |
0 |
0 |
0 |
0.000 |
| 27 |
39 |
|
[NAG]A:704 |
11 |
1 |
359 |
cf |
A |
x,y,z |
1_555 |
12 |
4 |
22897 |
93.0 |
2.2 |
0.273 |
1 |
0 |
0 |
0.000 |
40 |
|
[NAG]B:704 |
10 |
1 |
364 |
cf |
B |
x,y,z |
1_555 |
11 |
4 |
22876 |
92.4 |
2.2 |
0.295 |
1 |
0 |
0 |
0.000 |
| Average: |
92.7 |
2.2 |
0.284 |
1 |
0 |
0 |
0.000 |
| 28 |
41 |
|
[NAG]D:704 |
11 |
1 |
362 |
cf |
D |
x,y,z |
1_555 |
11 |
4 |
22412 |
92.7 |
2.1 |
0.274 |
1 |
0 |
0 |
0.000 |
42 |
|
[NAG]C:704 |
11 |
1 |
362 |
cf |
C |
x,y,z |
1_555 |
13 |
5 |
22503 |
91.8 |
2.1 |
0.258 |
1 |
0 |
0 |
0.000 |
| Average: |
92.3 |
2.1 |
0.266 |
1 |
0 |
0 |
0.000 |
| 29 |
43 |
|
[NAG]D:704 |
8 |
1 |
362 |
◊ |
C |
-x,y-1/2,-z+1 |
2_546 |
11 |
5 |
22503 |
92.4 |
2.2 |
0.415 |
1 |
0 |
0 |
0.000 |
44 |
|
D |
10 |
4 |
22412 |
◊ |
[NAG]C:704 |
-x+1,y-1/2,-z+1 |
2_646 |
7 |
1 |
362 |
88.5 |
2.3 |
0.470 |
1 |
0 |
0 |
0.000 |
| Average: |
90.5 |
2.2 |
0.442 |
1 |
0 |
0 |
0.000 |
| 30 |
45 |
|
D |
11 |
5 |
22412 |
◊ |
C |
x,y,z |
1_555 |
11 |
4 |
22503 |
87.5 |
-0.5 |
0.470 |
0 |
0 |
0 |
0.000 |
| 31 |
46 |
|
[EDO]B:1101 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
15 |
7 |
22876 |
84.9 |
2.2 |
0.270 |
2 |
0 |
0 |
0.000 |
| 32 |
47 |
|
[EDO]A:1101 |
4 |
1 |
182 |
f |
A |
x,y,z |
1_555 |
16 |
7 |
22897 |
84.1 |
2.3 |
0.277 |
2 |
0 |
0 |
0.000 |
| 33 |
48 |
|
[EDO]C:1101 |
4 |
1 |
181 |
f |
C |
x,y,z |
1_555 |
17 |
8 |
22503 |
81.9 |
2.2 |
0.276 |
2 |
0 |
0 |
0.000 |
| 34 |
49 |
|
[EDO]D:1101 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
13 |
6 |
22412 |
81.9 |
2.4 |
0.277 |
2 |
0 |
0 |
0.000 |
| 35 |
50 |
|
[NAG]A:703 |
9 |
1 |
361 |
◊ |
C |
x,y,z |
1_555 |
8 |
3 |
22503 |
78.3 |
2.6 |
0.323 |
2 |
0 |
0 |
0.000 |
51 |
|
[NAG]B:703 |
9 |
1 |
363 |
◊ |
D |
x,y,z |
1_555 |
7 |
3 |
22412 |
77.2 |
2.7 |
0.354 |
2 |
0 |
0 |
0.000 |
| Average: |
77.7 |
2.7 |
0.338 |
2 |
0 |
0 |
0.000 |
| 36 |
52 |
|
[CL]A:801 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
10 |
6 |
22897 |
64.9 |
-11.7 |
0.000 |
0 |
0 |
0 |
0.370 |
53 |
|
[CL]D:801 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
8 |
5 |
22412 |
64.6 |
-10.6 |
0.000 |
0 |
0 |
0 |
0.370 |
54 |
|
[CL]C:801 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
8 |
5 |
22503 |
64.5 |
-11.7 |
0.000 |
0 |
0 |
0 |
0.370 |
55 |
|
[CL]B:801 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
8 |
5 |
22876 |
64.5 |
-10.6 |
0.000 |
0 |
0 |
0 |
0.370 |
| Average: |
64.6 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.370 |
| 37 |
56 |
|
[SO4]B:1001 |
4 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
5 |
2 |
22876 |
59.1 |
-6.3 |
0.968 |
3 |
0 |
0 |
0.127 |
| 38 |
57 |
|
[SO4]A:1001 |
4 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
5 |
3 |
22897 |
59.0 |
-6.9 |
0.960 |
3 |
0 |
0 |
0.135 |
| 39 |
58 |
|
[SO4]D:1001 |
4 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
6 |
3 |
22412 |
58.8 |
-6.9 |
0.956 |
3 |
0 |
0 |
0.136 |
| 40 |
59 |
|
[SO4]C:1001 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
6 |
4 |
22503 |
58.4 |
-6.7 |
0.966 |
3 |
0 |
0 |
0.133 |
| 41 |
60 |
|
D |
6 |
2 |
22412 |
◊ |
[NAG]C:702 |
-x,y-1/2,-z+1 |
2_546 |
6 |
1 |
361 |
44.0 |
-0.7 |
0.089 |
0 |
0 |
0 |
0.000 |
61 |
|
[NAG]D:702 |
4 |
1 |
365 |
◊ |
C |
-x+1,y-1/2,-z+1 |
2_646 |
5 |
2 |
22503 |
34.9 |
-0.6 |
0.157 |
0 |
0 |
0 |
0.000 |
| Average: |
39.4 |
-0.6 |
0.123 |
0 |
0 |
0 |
0.000 |
| 42 |
62 |
|
[NAG]D:703 |
4 |
1 |
363 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
22876 |
35.4 |
0.8 |
0.411 |
0 |
0 |
0 |
0.000 |
| 43 |
63 |
|
A |
3 |
2 |
22897 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
4 |
2 |
22876 |
34.4 |
1.2 |
0.812 |
1 |
2 |
0 |
0.000 |
| 44 |
64 |
|
[NAG]A:704 |
1 |
1 |
359 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
2 |
1 |
22876 |
4.5 |
0.0 |
0.281 |
0 |
0 |
0 |
0.000 |
| 45 |
65 |
|
[NAG]B:703 |
1 |
1 |
363 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
22897 |
3.8 |
0.1 |
0.309 |
0 |
0 |
0 |
0.000 |
66 |
|
[NAG]A:703 |
2 |
1 |
361 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
22876 |
2.9 |
0.0 |
0.272 |
0 |
0 |
0 |
0.000 |
| Average: |
3.3 |
0.0 |
0.290 |
0 |
0 |
0 |
0.000 |
| 46 |
67 |
|
D |
1 |
1 |
22412 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
22876 |
2.7 |
-0.1 |
0.387 |
0 |
0 |
0 |
0.000 |
| 47 |
68 |
|
B |
1 |
1 |
22876 |
◊ |
[NAG]B:704 |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
364 |
1.1 |
0.0 |
0.335 |
0 |
0 |
0 |
0.000 |
|