| ## |
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 |
|
R |
205 |
54 |
14829 |
◊ |
Q |
x,y,z |
1_555 |
202 |
54 |
14884 |
2005.5 |
-31.2 |
0.005 |
30 |
34 |
0 |
0.215 |
2 |
|
P |
204 |
54 |
14870 |
◊ |
O |
x,y,z |
1_555 |
204 |
54 |
14809 |
2004.8 |
-31.4 |
0.005 |
30 |
34 |
0 |
0.215 |
| Average: |
2005.2 |
-31.3 |
0.005 |
30 |
34 |
0 |
0.215 |
| 2 |
3 |
|
Q |
138 |
37 |
14884 |
◊ |
P |
x,y,z |
1_555 |
134 |
37 |
14870 |
1357.4 |
-17.2 |
0.055 |
18 |
6 |
0 |
0.133 |
4 |
|
R |
137 |
37 |
14829 |
◊ |
O |
x,y,z |
1_555 |
135 |
37 |
14809 |
1350.6 |
-17.1 |
0.050 |
18 |
6 |
0 |
0.133 |
| Average: |
1354.0 |
-17.2 |
0.052 |
18 |
6 |
0 |
0.133 |
| 3 |
5 |
|
[NAD]Q:404 |
41 |
1 |
834 |
f |
Q |
x,y,z |
1_555 |
77 |
31 |
14884 |
533.0 |
-5.4 |
0.397 |
8 |
0 |
0 |
0.091 |
6 |
|
[NAD]P:403 |
39 |
1 |
830 |
f |
P |
x,y,z |
1_555 |
73 |
31 |
14870 |
531.7 |
-5.3 |
0.386 |
8 |
0 |
0 |
0.091 |
7 |
|
[NAD]R:408 |
40 |
1 |
831 |
f |
R |
x,y,z |
1_555 |
74 |
33 |
14829 |
530.2 |
-5.2 |
0.386 |
8 |
0 |
0 |
0.091 |
8 |
|
[NAD]O:407 |
41 |
1 |
829 |
f |
O |
x,y,z |
1_555 |
75 |
31 |
14809 |
527.9 |
-5.1 |
0.389 |
8 |
0 |
0 |
0.091 |
| Average: |
530.7 |
-5.3 |
0.389 |
8 |
0 |
0 |
0.091 |
| 4 |
9 |
|
O |
61 |
16 |
14809 |
◊ |
Q |
x-1,y,z |
1_455 |
50 |
14 |
14884 |
476.8 |
-1.4 |
0.530 |
3 |
6 |
0 |
0.026 |
10 |
|
P |
47 |
14 |
14870 |
◊ |
R |
x,y,z-1 |
1_554 |
59 |
15 |
14829 |
436.1 |
-3.1 |
0.407 |
3 |
5 |
0 |
0.026 |
| Average: |
456.5 |
-2.2 |
0.468 |
3 |
6 |
0 |
0.026 |
| 5 |
11 |
|
P |
52 |
15 |
14870 |
◊ |
Q |
-x+1,y-1/2,-z |
2_645 |
56 |
17 |
14884 |
432.6 |
0.9 |
0.724 |
3 |
2 |
0 |
0.000 |
| 6 |
12 |
|
Q |
53 |
13 |
14884 |
◊ |
O |
x,y,z |
1_555 |
55 |
15 |
14809 |
428.9 |
-0.3 |
0.640 |
2 |
0 |
0 |
0.003 |
13 |
|
R |
54 |
14 |
14829 |
◊ |
P |
x,y,z |
1_555 |
53 |
14 |
14870 |
417.2 |
-0.7 |
0.604 |
0 |
0 |
0 |
0.003 |
| Average: |
423.1 |
-0.5 |
0.622 |
1 |
0 |
0 |
0.003 |
| 7 |
14 |
|
P |
24 |
10 |
14870 |
◊ |
O |
-x+1,y-1/2,-z |
2_645 |
26 |
7 |
14809 |
192.7 |
1.1 |
0.735 |
3 |
3 |
0 |
0.000 |
| 8 |
15 |
|
R |
27 |
7 |
14829 |
◊ |
Q |
-x+1,y-1/2,-z |
2_645 |
24 |
8 |
14884 |
183.2 |
-0.3 |
0.588 |
2 |
1 |
0 |
0.000 |
| 9 |
16 |
|
[G3H]P:400 |
10 |
1 |
288 |
cf |
P |
x,y,z |
1_555 |
28 |
15 |
14870 |
128.2 |
-3.8 |
0.385 |
6 |
0 |
0 |
0.070 |
17 |
|
[G3H]Q:400 |
10 |
1 |
291 |
cf |
Q |
x,y,z |
1_555 |
31 |
15 |
14884 |
127.5 |
-3.7 |
0.389 |
7 |
0 |
0 |
0.070 |
18 |
|
[G3H]R:400 |
10 |
1 |
292 |
cf |
R |
x,y,z |
1_555 |
31 |
16 |
14829 |
126.3 |
-4.4 |
0.385 |
7 |
0 |
0 |
0.070 |
19 |
|
[G3H]O:400 |
10 |
1 |
290 |
cf |
O |
x,y,z |
1_555 |
32 |
15 |
14809 |
124.3 |
-4.2 |
0.358 |
8 |
0 |
0 |
0.070 |
| Average: |
126.6 |
-4.0 |
0.379 |
7 |
0 |
0 |
0.070 |
| 10 |
20 |
|
[GOL]P:406 |
6 |
1 |
222 |
f |
P |
x,y,z |
1_555 |
17 |
7 |
14870 |
121.8 |
-0.5 |
0.529 |
1 |
0 |
0 |
0.005 |
| 11 |
21 |
|
[GOL]P:404 |
6 |
1 |
219 |
f |
P |
x,y,z |
1_555 |
19 |
7 |
14870 |
115.9 |
0.1 |
0.588 |
4 |
0 |
0 |
0.009 |
| 12 |
22 |
|
[GOL]Q:406 |
6 |
1 |
215 |
f |
Q |
x,y,z |
1_555 |
16 |
7 |
14884 |
114.3 |
0.6 |
0.667 |
4 |
0 |
0 |
0.006 |
| 13 |
23 |
|
[SO4]Q:401 |
5 |
1 |
185 |
f |
Q |
x,y,z |
1_555 |
19 |
10 |
14884 |
103.6 |
-15.3 |
0.711 |
3 |
0 |
0 |
0.165 |
24 |
|
[SO4]P:401 |
5 |
1 |
185 |
f |
P |
x,y,z |
1_555 |
18 |
9 |
14870 |
103.3 |
-15.1 |
0.718 |
2 |
0 |
0 |
0.165 |
25 |
|
[SO4]R:401 |
5 |
1 |
186 |
cf |
R |
x,y,z |
1_555 |
18 |
8 |
14829 |
94.8 |
-15.6 |
0.725 |
2 |
0 |
0 |
0.165 |
26 |
|
[SO4]O:401 |
5 |
1 |
184 |
cf |
O |
x,y,z |
1_555 |
17 |
8 |
14809 |
94.8 |
-15.5 |
0.721 |
2 |
0 |
0 |
0.165 |
| Average: |
99.1 |
-15.4 |
0.719 |
2 |
0 |
0 |
0.165 |
| 14 |
27 |
|
[GOL]R:410 |
6 |
1 |
218 |
f |
R |
x,y,z |
1_555 |
19 |
7 |
14829 |
103.4 |
0.2 |
0.626 |
4 |
0 |
0 |
0.008 |
| 15 |
28 |
|
[SO4]R:406 |
5 |
1 |
187 |
f |
R |
x,y,z |
1_555 |
17 |
5 |
14829 |
95.2 |
-14.4 |
0.602 |
4 |
0 |
0 |
0.081 |
| 16 |
29 |
|
[EDO]Q:405 |
4 |
1 |
187 |
f |
Q |
x,y,z |
1_555 |
16 |
7 |
14884 |
94.6 |
2.9 |
0.290 |
4 |
0 |
0 |
0.000 |
| 17 |
30 |
|
[SO4]O:404 |
5 |
1 |
186 |
f |
O |
x,y,z |
1_555 |
15 |
5 |
14809 |
94.3 |
-14.6 |
0.512 |
4 |
0 |
0 |
0.071 |
| 18 |
31 |
|
[SO4]Q:403 |
5 |
1 |
188 |
f |
Q |
x,y,z |
1_555 |
13 |
5 |
14884 |
93.8 |
-14.3 |
0.487 |
4 |
0 |
0 |
0.082 |
| 19 |
32 |
|
[GOL]P:405 |
6 |
1 |
217 |
f |
P |
x,y,z |
1_555 |
13 |
5 |
14870 |
92.5 |
0.1 |
0.569 |
5 |
0 |
0 |
0.011 |
| 20 |
33 |
|
[NAD]R:408 |
8 |
1 |
831 |
◊ |
O |
x,y,z |
1_555 |
9 |
4 |
14809 |
74.8 |
-4.1 |
0.156 |
0 |
0 |
0 |
0.041 |
34 |
|
[NAD]O:407 |
8 |
1 |
829 |
◊ |
R |
x,y,z |
1_555 |
9 |
4 |
14829 |
74.1 |
-4.0 |
0.161 |
0 |
0 |
0 |
0.041 |
35 |
|
[NAD]Q:404 |
8 |
1 |
834 |
◊ |
P |
x,y,z |
1_555 |
9 |
4 |
14870 |
73.5 |
-3.9 |
0.168 |
0 |
0 |
0 |
0.041 |
36 |
|
[NAD]P:403 |
8 |
1 |
830 |
◊ |
Q |
x,y,z |
1_555 |
9 |
4 |
14884 |
72.3 |
-4.1 |
0.167 |
0 |
0 |
0 |
0.041 |
| Average: |
73.7 |
-4.0 |
0.163 |
0 |
0 |
0 |
0.041 |
| 21 |
37 |
|
[SO4]R:407 |
5 |
1 |
187 |
f |
R |
x,y,z |
1_555 |
12 |
5 |
14829 |
73.5 |
-12.0 |
0.710 |
0 |
0 |
0 |
0.060 |
| 22 |
38 |
|
[GOL]P:407 |
6 |
1 |
223 |
f |
P |
x,y,z |
1_555 |
10 |
6 |
14870 |
73.0 |
-0.3 |
0.536 |
2 |
0 |
0 |
0.006 |
| 23 |
39 |
|
[SO4]R:405 |
5 |
1 |
185 |
f |
R |
x,y,z |
1_555 |
11 |
6 |
14829 |
71.9 |
-9.7 |
0.773 |
2 |
0 |
0 |
0.053 |
| 24 |
40 |
|
[SO4]O:405 |
4 |
1 |
188 |
f |
O |
x,y,z |
1_555 |
10 |
5 |
14809 |
71.7 |
-9.8 |
0.832 |
2 |
0 |
0 |
0.046 |
| 25 |
41 |
|
[GOL]O:408 |
4 |
1 |
218 |
f |
O |
x,y,z |
1_555 |
11 |
4 |
14809 |
70.9 |
0.6 |
0.622 |
2 |
0 |
0 |
0.001 |
| 26 |
42 |
|
[GOL]R:409 |
5 |
1 |
219 |
◊ |
R |
x,y,z |
1_555 |
11 |
4 |
14829 |
70.6 |
0.4 |
0.616 |
0 |
0 |
0 |
0.000 |
| 27 |
43 |
|
[SO4]O:406 |
5 |
1 |
185 |
f |
O |
x,y,z |
1_555 |
14 |
6 |
14809 |
70.2 |
-10.0 |
0.634 |
0 |
0 |
0 |
0.043 |
| 28 |
44 |
|
[SO4]O:402 |
5 |
1 |
184 |
f |
O |
x,y,z |
1_555 |
11 |
6 |
14809 |
68.9 |
-10.4 |
0.832 |
5 |
0 |
0 |
0.055 |
| 29 |
45 |
|
[SO4]R:402 |
5 |
1 |
182 |
f |
R |
x,y,z |
1_555 |
11 |
6 |
14829 |
68.6 |
-10.3 |
0.832 |
4 |
0 |
0 |
0.061 |
| 30 |
46 |
|
[SO4]Q:402 |
5 |
1 |
182 |
f |
Q |
x,y,z |
1_555 |
12 |
7 |
14884 |
68.3 |
-10.2 |
0.771 |
4 |
0 |
0 |
0.061 |
| 31 |
47 |
|
[SO4]P:402 |
5 |
1 |
182 |
f |
P |
x,y,z |
1_555 |
10 |
5 |
14870 |
67.4 |
-9.9 |
0.788 |
4 |
0 |
0 |
0.059 |
| 32 |
48 |
|
P |
9 |
4 |
14870 |
◊ |
[SO4]R:407 |
x,y,z-1 |
1_554 |
5 |
1 |
187 |
62.4 |
-8.5 |
0.636 |
0 |
0 |
0 |
0.043 |
| 33 |
49 |
|
[SO4]R:403 |
4 |
1 |
185 |
f |
Q |
x,y,z |
1_555 |
9 |
3 |
14884 |
59.3 |
-7.4 |
0.848 |
1 |
0 |
0 |
0.040 |
| 34 |
50 |
|
[SO4]O:403 |
4 |
1 |
186 |
f |
P |
x,y,z |
1_555 |
9 |
3 |
14870 |
58.6 |
-7.2 |
0.842 |
1 |
0 |
0 |
0.039 |
| 35 |
51 |
|
[NAD]O:407 |
8 |
1 |
829 |
f |
[G3H]O:400 |
x,y,z |
1_555 |
4 |
1 |
290 |
51.0 |
0.3 |
0.672 |
1 |
0 |
0 |
0.002 |
52 |
|
[NAD]Q:404 |
9 |
1 |
834 |
f |
[G3H]Q:400 |
x,y,z |
1_555 |
4 |
1 |
291 |
51.0 |
0.3 |
0.691 |
1 |
0 |
0 |
0.002 |
53 |
|
[NAD]P:403 |
9 |
1 |
830 |
f |
[G3H]P:400 |
x,y,z |
1_555 |
4 |
1 |
288 |
50.6 |
0.3 |
0.699 |
1 |
0 |
0 |
0.002 |
54 |
|
[NAD]R:408 |
8 |
1 |
831 |
f |
[G3H]R:400 |
x,y,z |
1_555 |
4 |
1 |
292 |
49.5 |
0.3 |
0.703 |
1 |
0 |
0 |
0.002 |
| Average: |
50.5 |
0.3 |
0.691 |
1 |
0 |
0 |
0.002 |
| 36 |
55 |
|
[NAD]Q:404 |
12 |
1 |
834 |
f |
[SO4]Q:402 |
x,y,z |
1_555 |
4 |
1 |
182 |
49.6 |
-6.9 |
0.732 |
0 |
0 |
0 |
0.035 |
| 37 |
56 |
|
[NAD]P:403 |
13 |
1 |
830 |
f |
[SO4]P:402 |
x,y,z |
1_555 |
5 |
1 |
182 |
48.8 |
-6.9 |
0.752 |
0 |
0 |
0 |
0.035 |
| 38 |
57 |
|
[NAD]R:408 |
10 |
1 |
831 |
f |
[SO4]R:402 |
x,y,z |
1_555 |
4 |
1 |
182 |
48.5 |
-7.1 |
0.702 |
0 |
0 |
0 |
0.035 |
| 39 |
58 |
|
[GOL]O:408 |
4 |
1 |
218 |
◊ |
P |
x,y,z |
1_555 |
4 |
2 |
14870 |
48.3 |
0.7 |
0.666 |
1 |
0 |
0 |
0.000 |
| 40 |
59 |
|
[NAD]O:407 |
10 |
1 |
829 |
f |
[SO4]O:402 |
x,y,z |
1_555 |
4 |
1 |
184 |
47.8 |
-6.8 |
0.704 |
0 |
0 |
0 |
0.029 |
| 41 |
60 |
|
[SO4]P:401 |
4 |
1 |
185 |
cf |
[G3H]P:400 |
x,y,z |
1_555 |
7 |
1 |
288 |
47.3 |
-7.7 |
0.680 |
0 |
0 |
0 |
0.078 |
61 |
|
[SO4]Q:401 |
4 |
1 |
185 |
cf |
[G3H]Q:400 |
x,y,z |
1_555 |
7 |
1 |
291 |
46.8 |
-7.5 |
0.661 |
0 |
0 |
0 |
0.078 |
62 |
|
[SO4]R:401 |
4 |
1 |
186 |
cf |
[G3H]R:400 |
x,y,z |
1_555 |
7 |
1 |
292 |
45.7 |
-7.4 |
0.730 |
0 |
0 |
0 |
0.078 |
63 |
|
[SO4]O:401 |
4 |
1 |
184 |
cf |
[G3H]O:400 |
x,y,z |
1_555 |
7 |
1 |
290 |
45.4 |
-7.3 |
0.663 |
0 |
0 |
0 |
0.078 |
| Average: |
46.3 |
-7.5 |
0.683 |
0 |
0 |
0 |
0.078 |
| 42 |
64 |
|
[SO4]R:404 |
4 |
1 |
186 |
f |
R |
x,y,z |
1_555 |
3 |
2 |
14829 |
47.1 |
-4.6 |
0.970 |
2 |
0 |
0 |
0.028 |
| 43 |
65 |
|
[GOL]R:409 |
5 |
1 |
219 |
f |
Q |
x,y,z |
1_555 |
4 |
2 |
14884 |
45.3 |
0.8 |
0.677 |
1 |
0 |
0 |
0.000 |
| 44 |
66 |
|
[SO4]R:403 |
3 |
1 |
185 |
◊ |
R |
x,y,z |
1_555 |
3 |
1 |
14829 |
40.0 |
-3.6 |
0.969 |
2 |
0 |
0 |
0.018 |
| 45 |
67 |
|
[SO4]O:403 |
3 |
1 |
186 |
◊ |
O |
x,y,z |
1_555 |
2 |
1 |
14809 |
39.9 |
-3.6 |
0.977 |
2 |
0 |
0 |
0.020 |
| 46 |
68 |
|
[SO4]Q:402 |
3 |
1 |
182 |
f |
[G3H]Q:400 |
x,y,z |
1_555 |
5 |
1 |
291 |
30.3 |
-3.5 |
0.883 |
0 |
0 |
0 |
0.018 |
| 47 |
69 |
|
[SO4]P:402 |
4 |
1 |
182 |
f |
[G3H]P:400 |
x,y,z |
1_555 |
5 |
1 |
288 |
30.0 |
-3.4 |
0.904 |
0 |
0 |
0 |
0.017 |
| 48 |
70 |
|
[SO4]O:402 |
3 |
1 |
184 |
f |
[G3H]O:400 |
x,y,z |
1_555 |
5 |
1 |
290 |
30.0 |
-3.6 |
0.874 |
0 |
0 |
0 |
0.015 |
| 49 |
71 |
|
[SO4]R:402 |
4 |
1 |
182 |
f |
[G3H]R:400 |
x,y,z |
1_555 |
5 |
1 |
292 |
28.5 |
-3.4 |
0.910 |
0 |
0 |
0 |
0.017 |
| 50 |
72 |
|
R |
5 |
3 |
14829 |
◊ |
O |
-x+1,y-1/2,-z+1 |
2_646 |
3 |
2 |
14809 |
22.4 |
0.5 |
0.762 |
0 |
0 |
0 |
0.000 |
| 51 |
73 |
|
[SO4]O:403 |
2 |
1 |
186 |
◊ |
Q |
x-1,y,z-1 |
1_454 |
4 |
2 |
14884 |
12.5 |
-1.4 |
0.829 |
0 |
0 |
0 |
0.000 |
| 52 |
74 |
|
P |
2 |
1 |
14870 |
◊ |
[SO4]R:403 |
x-1,y,z-1 |
1_454 |
3 |
1 |
185 |
9.8 |
-0.9 |
0.898 |
0 |
0 |
0 |
0.000 |
| 53 |
75 |
|
[SO4]O:403 |
2 |
1 |
186 |
◊ |
[SO4]R:403 |
x-1,y,z-1 |
1_454 |
1 |
1 |
185 |
5.4 |
-1.3 |
0.876 |
0 |
0 |
0 |
0.000 |
| 54 |
76 |
|
[SO4]R:402 |
3 |
1 |
182 |
f |
[SO4]R:401 |
x,y,z |
1_555 |
2 |
1 |
186 |
5.1 |
-1.2 |
0.976 |
0 |
0 |
0 |
0.006 |
| 55 |
77 |
|
[SO4]P:402 |
2 |
1 |
182 |
f |
[SO4]P:401 |
x,y,z |
1_555 |
1 |
1 |
185 |
4.7 |
-1.1 |
0.876 |
0 |
0 |
0 |
0.006 |
| 56 |
78 |
|
[GOL]P:407 |
1 |
1 |
223 |
◊ |
R |
x,y,z |
1_555 |
1 |
1 |
14829 |
4.1 |
0.1 |
0.621 |
0 |
0 |
0 |
0.000 |
| 57 |
79 |
|
[SO4]Q:402 |
2 |
1 |
182 |
f |
[SO4]Q:401 |
x,y,z |
1_555 |
1 |
1 |
185 |
4.0 |
-0.9 |
1.000 |
0 |
0 |
0 |
0.005 |
| 58 |
80 |
|
[SO4]O:402 |
3 |
1 |
184 |
f |
[SO4]O:401 |
x,y,z |
1_555 |
1 |
1 |
184 |
3.8 |
-0.8 |
1.000 |
0 |
0 |
0 |
0.004 |
| 59 |
81 |
|
[SO4]R:404 |
2 |
1 |
186 |
◊ |
P |
x,y,z |
1_555 |
1 |
1 |
14870 |
1.3 |
-0.2 |
0.698 |
0 |
0 |
0 |
0.000 |
|