| ## |
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 |
|
D |
419 |
106 |
21198 |
◊ |
A |
x,y,z |
1_555 |
417 |
105 |
21241 |
4135.2 |
-41.2 |
0.030 |
53 |
29 |
0 |
0.426 |
2 |
|
C |
417 |
105 |
21202 |
◊ |
B |
x,y,z |
1_555 |
409 |
106 |
20965 |
4105.2 |
-42.1 |
0.032 |
49 |
28 |
0 |
0.426 |
| Average: |
4120.2 |
-41.6 |
0.031 |
51 |
29 |
0 |
0.426 |
| 2 |
3 |
|
D |
191 |
51 |
21198 |
◊ |
B |
x,y,z |
1_555 |
190 |
51 |
20965 |
1841.2 |
-5.1 |
0.653 |
31 |
13 |
0 |
0.190 |
4 |
|
C |
190 |
51 |
21202 |
◊ |
A |
x,y,z |
1_555 |
192 |
51 |
21241 |
1839.8 |
-6.5 |
0.593 |
31 |
14 |
0 |
0.190 |
| Average: |
1840.5 |
-5.8 |
0.623 |
31 |
14 |
0 |
0.190 |
| 3 |
5 |
|
B |
146 |
38 |
20965 |
◊ |
A |
x,y,z |
1_555 |
147 |
39 |
21241 |
1368.4 |
-4.7 |
0.564 |
22 |
12 |
0 |
0.164 |
6 |
|
D |
148 |
40 |
21198 |
◊ |
C |
x,y,z |
1_555 |
151 |
39 |
21202 |
1366.2 |
-4.5 |
0.588 |
22 |
12 |
0 |
0.164 |
| Average: |
1367.3 |
-4.6 |
0.576 |
22 |
12 |
0 |
0.164 |
| 4 |
7 |
|
D |
35 |
13 |
21198 |
◊ |
B |
x-1,y-1,z-1 |
1_444 |
33 |
12 |
20965 |
262.4 |
-1.5 |
0.511 |
1 |
2 |
0 |
0.000 |
| 5 |
8 |
|
D |
30 |
8 |
21198 |
◊ |
C |
x,y-1,z |
1_545 |
29 |
9 |
21202 |
213.2 |
-1.8 |
0.463 |
1 |
0 |
0 |
0.000 |
9 |
|
B |
27 |
8 |
20965 |
◊ |
A |
x,y-1,z |
1_545 |
30 |
8 |
21241 |
209.2 |
-1.7 |
0.469 |
1 |
0 |
0 |
0.000 |
| Average: |
211.2 |
-1.7 |
0.466 |
1 |
0 |
0 |
0.000 |
| 6 |
10 |
|
A |
24 |
9 |
21241 |
◊ |
B |
x-1,y,z |
1_455 |
27 |
11 |
20965 |
212.4 |
1.8 |
0.825 |
3 |
1 |
0 |
0.000 |
| 7 |
11 |
|
[XLS]B:503 |
10 |
1 |
276 |
f |
B |
x,y,z |
1_555 |
39 |
16 |
20965 |
164.2 |
-1.0 |
0.235 |
8 |
0 |
0 |
0.055 |
12 |
|
[XLS]C:503 |
10 |
1 |
279 |
f |
C |
x,y,z |
1_555 |
40 |
16 |
21202 |
163.9 |
-1.1 |
0.233 |
7 |
0 |
0 |
0.055 |
| Average: |
164.1 |
-1.1 |
0.234 |
8 |
0 |
0 |
0.055 |
| 8 |
13 |
|
[XLS]D:503 |
10 |
1 |
278 |
f |
D |
x,y,z |
1_555 |
40 |
16 |
21198 |
162.4 |
-1.1 |
0.244 |
8 |
0 |
0 |
0.051 |
14 |
|
[XLS]A:503 |
10 |
1 |
279 |
f |
A |
x,y,z |
1_555 |
38 |
16 |
21241 |
161.9 |
-1.5 |
0.201 |
8 |
0 |
0 |
0.051 |
| Average: |
162.1 |
-1.3 |
0.223 |
8 |
0 |
0 |
0.051 |
| 9 |
15 |
|
[XYS]B:506 |
10 |
1 |
268 |
f |
B |
x,y,z |
1_555 |
22 |
8 |
20965 |
159.9 |
3.1 |
0.536 |
3 |
0 |
0 |
0.000 |
16 |
|
[XYS]D:506 |
10 |
1 |
267 |
f |
D |
x,y,z |
1_555 |
22 |
8 |
21198 |
158.4 |
3.2 |
0.560 |
3 |
0 |
0 |
0.000 |
17 |
|
[XYS]A:505 |
10 |
1 |
269 |
f |
A |
x,y,z |
1_555 |
20 |
7 |
21241 |
157.5 |
3.1 |
0.550 |
4 |
0 |
0 |
0.000 |
| Average: |
158.6 |
3.1 |
0.549 |
3 |
0 |
0 |
0.000 |
| 10 |
18 |
|
C |
14 |
4 |
21202 |
◊ |
D |
x,y,z-1 |
1_554 |
18 |
5 |
21198 |
145.6 |
0.6 |
0.719 |
2 |
0 |
0 |
0.000 |
19 |
|
B |
13 |
5 |
20965 |
◊ |
A |
x,y-1,z-1 |
1_544 |
15 |
4 |
21241 |
134.6 |
0.2 |
0.665 |
1 |
1 |
0 |
0.000 |
| Average: |
140.1 |
0.4 |
0.692 |
2 |
1 |
0 |
0.000 |
| 11 |
20 |
|
[XYS]D:505 |
9 |
1 |
270 |
f |
D |
x,y,z |
1_555 |
17 |
6 |
21198 |
128.5 |
1.0 |
0.381 |
1 |
0 |
0 |
0.000 |
21 |
|
[XYS]B:505 |
9 |
1 |
269 |
f |
B |
x,y,z |
1_555 |
17 |
6 |
20965 |
126.4 |
0.7 |
0.351 |
1 |
0 |
0 |
0.000 |
22 |
|
[XYS]C:505 |
9 |
1 |
267 |
f |
C |
x,y,z |
1_555 |
16 |
6 |
21202 |
125.7 |
1.0 |
0.385 |
1 |
0 |
0 |
0.000 |
| Average: |
126.9 |
0.9 |
0.372 |
1 |
0 |
0 |
0.000 |
| 12 |
23 |
|
[XYP]D:507 |
10 |
1 |
269 |
f |
D |
x,y,z |
1_555 |
10 |
5 |
21198 |
105.5 |
-3.0 |
0.590 |
0 |
0 |
0 |
0.027 |
| 13 |
24 |
|
[XYP]C:506 |
10 |
1 |
270 |
f |
C |
x,y,z |
1_555 |
10 |
5 |
21202 |
102.0 |
-2.8 |
0.596 |
0 |
0 |
0 |
0.021 |
| 14 |
25 |
|
[XYS]A:506 |
9 |
1 |
268 |
◊ |
A |
x,y,z |
1_555 |
9 |
5 |
21241 |
101.2 |
1.0 |
0.305 |
0 |
0 |
0 |
0.000 |
| 15 |
26 |
|
[XYS]B:507 |
9 |
1 |
266 |
◊ |
B |
x,y,z |
1_555 |
9 |
5 |
20965 |
101.1 |
0.7 |
0.304 |
0 |
0 |
0 |
0.000 |
| 16 |
27 |
|
[SO4]D:509 |
5 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
19 |
5 |
21198 |
98.0 |
-13.7 |
0.698 |
2 |
0 |
0 |
0.133 |
| 17 |
28 |
|
[XYP]A:504 |
8 |
1 |
271 |
◊ |
A |
x,y,z |
1_555 |
14 |
5 |
21241 |
97.5 |
0.7 |
0.829 |
0 |
0 |
0 |
0.000 |
29 |
|
[XYP]C:504 |
8 |
1 |
270 |
◊ |
C |
x,y,z |
1_555 |
14 |
5 |
21202 |
97.4 |
0.7 |
0.841 |
0 |
0 |
0 |
0.000 |
| Average: |
97.5 |
0.7 |
0.835 |
0 |
0 |
0 |
0.000 |
| 18 |
30 |
|
[XYP]B:504 |
9 |
1 |
273 |
◊ |
B |
x,y,z |
1_555 |
12 |
5 |
20965 |
97.1 |
0.9 |
0.851 |
1 |
0 |
0 |
0.000 |
| 19 |
31 |
|
[XYP]D:504 |
8 |
1 |
269 |
f |
D |
x,y,z |
1_555 |
14 |
5 |
21198 |
96.3 |
-0.5 |
0.814 |
3 |
0 |
0 |
0.017 |
| 20 |
32 |
|
[SO4]A:508 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
18 |
5 |
21241 |
91.2 |
-13.4 |
0.605 |
2 |
0 |
0 |
0.144 |
| 21 |
33 |
|
[SO4]C:507 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
19 |
6 |
21202 |
91.1 |
-13.5 |
0.641 |
2 |
0 |
0 |
0.107 |
| 22 |
34 |
|
[XYS]C:505 |
7 |
1 |
267 |
◊ |
B |
x,y,z |
1_555 |
9 |
5 |
20965 |
76.0 |
1.3 |
0.451 |
0 |
0 |
0 |
0.000 |
35 |
|
[XYS]D:505 |
7 |
1 |
270 |
◊ |
A |
x,y,z |
1_555 |
10 |
5 |
21241 |
71.0 |
1.1 |
0.430 |
0 |
0 |
0 |
0.000 |
36 |
|
[XYS]B:505 |
7 |
1 |
269 |
◊ |
C |
x,y,z |
1_555 |
10 |
5 |
21202 |
67.1 |
0.4 |
0.346 |
0 |
0 |
0 |
0.000 |
| Average: |
71.4 |
0.9 |
0.409 |
0 |
0 |
0 |
0.000 |
| 23 |
37 |
|
[SO4]D:508 |
5 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
14 |
6 |
21198 |
75.1 |
-10.8 |
0.748 |
2 |
0 |
0 |
0.106 |
| 24 |
38 |
|
[SO4]A:507 |
5 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
21241 |
70.6 |
-10.1 |
0.666 |
2 |
0 |
0 |
0.110 |
| 25 |
39 |
|
[SO4]B:508 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
13 |
6 |
21202 |
68.1 |
-9.6 |
0.681 |
2 |
0 |
0 |
0.078 |
| 26 |
40 |
|
D |
9 |
3 |
21198 |
◊ |
A |
x,y-1,z-1 |
1_544 |
8 |
3 |
21241 |
63.9 |
1.5 |
0.799 |
1 |
2 |
0 |
0.000 |
41 |
|
C |
7 |
3 |
21202 |
◊ |
B |
x,y,z-1 |
1_554 |
8 |
3 |
20965 |
30.1 |
0.1 |
0.644 |
0 |
0 |
0 |
0.000 |
| Average: |
47.0 |
0.8 |
0.722 |
1 |
1 |
0 |
0.000 |
| 27 |
42 |
|
[SO4]A:507 |
5 |
1 |
183 |
◊ |
D |
x,y,z |
1_555 |
10 |
4 |
21198 |
55.5 |
-7.0 |
0.760 |
1 |
0 |
0 |
0.038 |
| 28 |
43 |
|
[SO4]B:508 |
5 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
9 |
4 |
20965 |
51.9 |
-6.6 |
0.751 |
1 |
0 |
0 |
0.044 |
| 29 |
44 |
|
[SO4]D:508 |
5 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
10 |
4 |
21241 |
51.7 |
-6.6 |
0.769 |
1 |
0 |
0 |
0.036 |
| 30 |
45 |
|
[XYS]B:507 |
5 |
1 |
266 |
f |
D |
x,y,z |
1_555 |
4 |
2 |
21198 |
48.6 |
-0.8 |
0.166 |
0 |
0 |
0 |
0.007 |
| 31 |
46 |
|
[XYP]C:506 |
5 |
1 |
270 |
◊ |
A |
x,y,z |
1_555 |
6 |
4 |
21241 |
47.2 |
-0.2 |
0.482 |
0 |
0 |
0 |
0.003 |
47 |
|
[XYP]D:507 |
4 |
1 |
269 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
20965 |
45.8 |
-0.4 |
0.391 |
0 |
0 |
0 |
0.003 |
| Average: |
46.5 |
-0.3 |
0.436 |
0 |
0 |
0 |
0.003 |
| 32 |
48 |
|
[XYP]C:504 |
4 |
1 |
270 |
f |
D |
x,y,z |
1_555 |
5 |
1 |
21198 |
47.2 |
-0.1 |
0.778 |
1 |
0 |
0 |
0.015 |
49 |
|
[XYP]A:504 |
4 |
1 |
271 |
f |
B |
x,y,z |
1_555 |
6 |
2 |
20965 |
46.6 |
-0.2 |
0.766 |
2 |
0 |
0 |
0.015 |
| Average: |
46.9 |
-0.2 |
0.772 |
2 |
0 |
0 |
0.015 |
| 33 |
50 |
|
[XYS]A:506 |
4 |
1 |
268 |
f |
C |
x,y,z |
1_555 |
4 |
2 |
21202 |
46.2 |
-0.6 |
0.159 |
0 |
0 |
0 |
0.004 |
| 34 |
51 |
|
[XYP]D:504 |
4 |
1 |
269 |
◊ |
C |
x,y,z |
1_555 |
4 |
1 |
21202 |
45.4 |
0.9 |
0.824 |
0 |
0 |
0 |
0.000 |
| 35 |
52 |
|
[XYP]B:504 |
4 |
1 |
273 |
f |
A |
x,y,z |
1_555 |
5 |
1 |
21241 |
39.3 |
-0.5 |
0.777 |
1 |
0 |
0 |
0.010 |
| 36 |
53 |
|
[SO4]B:508 |
4 |
1 |
184 |
◊ |
A |
x,y-1,z-1 |
1_544 |
3 |
1 |
21241 |
37.2 |
-4.1 |
0.767 |
1 |
0 |
0 |
0.000 |
| 37 |
54 |
|
[CA]B:502 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
8 |
5 |
20965 |
35.9 |
-10.4 |
0.000 |
0 |
0 |
0 |
0.206 |
55 |
|
[CA]D:502 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
8 |
5 |
21198 |
35.8 |
-10.1 |
0.000 |
0 |
0 |
0 |
0.206 |
56 |
|
[CA]A:502 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
7 |
5 |
21241 |
35.8 |
-10.1 |
0.000 |
0 |
0 |
0 |
0.206 |
57 |
|
[CA]C:502 |
1 |
1 |
85 |
f |
C |
x,y,z |
1_555 |
7 |
5 |
21202 |
35.2 |
-10.0 |
0.000 |
0 |
0 |
0 |
0.206 |
| Average: |
35.7 |
-10.1 |
0.000 |
0 |
0 |
0 |
0.206 |
| 38 |
58 |
|
[CA]B:501 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
6 |
4 |
20965 |
28.5 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.158 |
59 |
|
[CA]D:501 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
6 |
4 |
21198 |
28.1 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.158 |
60 |
|
[CA]C:501 |
1 |
1 |
85 |
f |
C |
x,y,z |
1_555 |
6 |
4 |
21202 |
27.9 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.158 |
61 |
|
[CA]A:501 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
5 |
3 |
21241 |
27.8 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.158 |
| Average: |
28.1 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.158 |
| 39 |
62 |
|
[XLS]C:503 |
3 |
1 |
279 |
f |
[CA]C:501 |
x,y,z |
1_555 |
1 |
1 |
85 |
26.2 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.093 |
63 |
|
[XLS]D:503 |
5 |
1 |
278 |
f |
[CA]D:501 |
x,y,z |
1_555 |
1 |
1 |
85 |
25.9 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.093 |
64 |
|
[XLS]A:503 |
4 |
1 |
279 |
f |
[CA]A:501 |
x,y,z |
1_555 |
1 |
1 |
85 |
25.7 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.093 |
65 |
|
[XLS]B:503 |
4 |
1 |
276 |
f |
[CA]B:501 |
x,y,z |
1_555 |
1 |
1 |
85 |
25.7 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.093 |
| Average: |
25.9 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.093 |
| 40 |
66 |
|
[XLS]C:503 |
2 |
1 |
279 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
21198 |
24.1 |
-0.0 |
0.255 |
0 |
0 |
0 |
0.000 |
67 |
|
[XLS]A:503 |
2 |
1 |
279 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
20965 |
22.8 |
0.1 |
0.271 |
0 |
0 |
0 |
0.000 |
68 |
|
[XLS]B:503 |
2 |
1 |
276 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
21241 |
21.7 |
0.2 |
0.325 |
0 |
0 |
0 |
0.000 |
69 |
|
[XLS]D:503 |
2 |
1 |
278 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
21202 |
21.6 |
0.1 |
0.282 |
0 |
0 |
0 |
0.000 |
| Average: |
22.5 |
0.1 |
0.284 |
0 |
0 |
0 |
0.000 |
| 41 |
70 |
|
D |
4 |
2 |
21198 |
◊ |
A |
x,y-1,z |
1_545 |
7 |
2 |
21241 |
17.9 |
0.4 |
0.718 |
0 |
0 |
0 |
0.000 |
71 |
|
B |
5 |
3 |
20965 |
◊ |
C |
x,y-1,z |
1_545 |
4 |
3 |
21202 |
13.2 |
-0.0 |
0.615 |
0 |
0 |
0 |
0.000 |
| Average: |
15.5 |
0.2 |
0.667 |
0 |
0 |
0 |
0.000 |
| 42 |
72 |
|
[XLS]C:503 |
2 |
1 |
279 |
f |
[CA]C:502 |
x,y,z |
1_555 |
1 |
1 |
85 |
14.8 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.039 |
73 |
|
[XLS]D:503 |
3 |
1 |
278 |
f |
[CA]D:502 |
x,y,z |
1_555 |
1 |
1 |
85 |
14.3 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.039 |
74 |
|
[XLS]A:503 |
3 |
1 |
279 |
f |
[CA]A:502 |
x,y,z |
1_555 |
1 |
1 |
85 |
14.1 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.039 |
75 |
|
[XLS]B:503 |
2 |
1 |
276 |
f |
[CA]B:502 |
x,y,z |
1_555 |
1 |
1 |
85 |
13.7 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.039 |
| Average: |
14.2 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.039 |
| 43 |
76 |
|
C |
3 |
2 |
21202 |
◊ |
A |
x,y-1,z-1 |
1_544 |
1 |
1 |
21241 |
6.3 |
-0.0 |
0.631 |
0 |
0 |
0 |
0.000 |
| 44 |
77 |
|
D |
1 |
1 |
21198 |
◊ |
C |
x-1,y-1,z |
1_445 |
1 |
1 |
21202 |
3.7 |
0.1 |
0.568 |
0 |
0 |
0 |
0.000 |
| 45 |
78 |
|
[CA]A:502 |
1 |
1 |
85 |
f |
[CA]A:501 |
x,y,z |
1_555 |
1 |
1 |
85 |
2.6 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.008 |
| 46 |
79 |
|
[CA]C:502 |
1 |
1 |
85 |
f |
[CA]C:501 |
x,y,z |
1_555 |
1 |
1 |
85 |
2.4 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.005 |
| 47 |
80 |
|
[CA]B:502 |
1 |
1 |
85 |
f |
[CA]B:501 |
x,y,z |
1_555 |
1 |
1 |
85 |
2.4 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.007 |
| 48 |
81 |
|
[CA]D:502 |
1 |
1 |
85 |
f |
[CA]D:501 |
x,y,z |
1_555 |
1 |
1 |
85 |
2.2 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.006 |
| 49 |
82 |
|
[SO4]D:509 |
1 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
20965 |
0.4 |
-0.0 |
0.848 |
0 |
0 |
0 |
0.000 |
|